*HEADER    GENE REGULATION                         27-JUN-99   1QTG              
*TITLE     AVERAGED NMR MODEL OF SWITCH ARC, A DOUBLE MUTANT OF ARC              
*TITLE    2 REPRESSOR                                                            
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: ARC REPRESSOR;                                             
*COMPND   3 CHAIN: A, B;                                                         
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 MUTATION: N11L, L12N;                                                
*COMPND   6 BIOLOGICAL_UNIT: DIMER                                               
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: BACTERIOPHAGE P22;                              
*SOURCE   3 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   4 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
*SOURCE   5 EXPRESSION_SYSTEM_VECTOR: PLASMID;                                   
*SOURCE   6 EXPRESSION_SYSTEM_PLASMID: PET800-SWITCH_ARC;                        
*SOURCE   7 OTHER_DETAILS: MUTATED SYNTHETIC ARC GENE                            
*KEYWDS    BETA-SHEET, RIGHT-HANDED HELIX, STRUCTURAL CHANGE                     
*EXPDTA    NMR                                                                   
*AUTHOR    M.H.J.CORDES, N.P.WALSH, C.J.MCKNIGHT, R.T.SAUER                      
*REVDAT   1   12-JUL-99 1QTG    0                                                

{*constraints from 2d noesy*}
assign (resid  7  and name ha)  (resid  8  and name hd#)  2.8 1.0 0.0
assign (resid  8  and name ha)  (resid  9  and name hn)   2.8 1.0 0.0
assign (resid 10  and name ha)  (resid 10  and name hd#)  2.8 1.0 0.0
assign (resid 11  and name hd##)(resid 10  and name hd#)  2.8 1.0 0.0
assign (resid 11  and name hd##)(resid 33  and name hg1#) 2.8 1.0 0.0
assign (resid 11  and name hd##)(resid 19  and name hd##) 3.3 1.5 0.0
assign (resid 34  and name ha)  (resid 10  and name he#
                              or resid 10  and name hz)   2.8 1.0 0.0
assign (resid 37  and name hg2#)(resid 10  and name he#
                              or resid 10  and name hz)   2.8 1.0 0.0
assign (resid 37  and name hd1#
     or resid 33  and name hg1#)      
                                (resid 10  and name he#
                              or resid 10  and name hz)   2.8 1.0 0.0
assign (resid 11 and name hd##) (resid 11  and name ha)   2.8 1.0 0.0
assign (resid 11 and name hn)   (resid 12  and name hn)   3.3 1.5 0.0
assign (resid 14 and name hn)   (resid 14  and name hd1)  3.3 1.5 0.0
assign (resid 14 and name ha)   (resid 14  and name hd1)  2.8 1.0 0.0
assign (resid 11  and name hd1#)(resid 10  and name he#
                              or resid 10  and name hz)   3.3 1.5 0.0
assign (resid 11  and name hd2#)(resid 10  and name he#
                              or resid 10  and name hz)   3.3 1.5 0.0
assign (resid  8  and name hg#) (resid 10  and name he#
                              or resid 10  and name hz)   3.8 2.0 0.0
assign (resid  8  and name hb1) (resid 10  and name hd#)  3.3 1.5 0.0
assign (resid 37  and name hb)  (resid 10  and name he#
                              or resid 10  and name hz)   3.3 1.5 0.0
assign (resid 11  and name hg)  (resid 11  and name hn)   3.3 1.5 0.0
assign (resid 11  and name hd##)(resid  8  and name hd#)  3.3 1.5 0.0
assign (resid 11  and name hd##)(resid  8  and name hg#)  3.3 1.5 0.0
assign (resid 14  and name hz2) (resid 10  and name he#
                              or resid 10  and name hz)   3.3 1.5 0.0
assign (resid 11  and name hd##)(resid 37  and name hd1#) 3.3 1.5 0.0
assign (resid 11  and name hg)  (resid 10  and name hd#)  3.3 1.5 0.0
assign (resid 13  and name ha)  (resid 14  and name hn)   3.3 1.5 0.0
assign (resid  8  and name hb2) (resid 10  and name hd#)  3.8 2.0 0.0
assign (resid  8  and name hg#) (resid 10  and name hd#)  3.8 2.0 0.0
assign (resid  8  and name hb1) (resid  9  and name hn)   3.8 2.0 0.0
assign (resid  8  and name hb2) (resid  9  and name hn)   3.8 2.0 0.0
assign (resid  8  and name hb2) (resid 10  and name hn)   3.8 2.0 0.0
assign (resid  8  and name hd#) (resid 19  and name hd##) 3.8 2.0 0.0
assign (resid  9  and name hn)  (resid 10  and name hn)   3.8 2.0 0.0
assign (resid 11  and name hd##)(resid  8  and name hb2)  3.8 2.0 0.0
assign (resid 10  and name hn)  (resid 10  and name hd#)  3.8 2.0 0.0
assign (resid 10  and name ha)  (resid 34  and name hd2#) 3.8 2.0 0.0
assign (resid 11  and name hg)  (resid 10  and name he#
                              or resid 10  and name hz)   3.8 2.0 0.0
assign (resid  8  and name hb2) (resid 10  and name he#
                              or resid 10  and name hz)   3.8 2.0 0.0
assign (resid 11  and name hd##)(resid 14  and name he3)  3.8 2.0 0.0
assign (resid 11  and name hd##)(resid 14  and name hz2)  3.8 2.0 0.0
assign (resid 12  and name hn)  (resid 13  and name hn)   3.8 2.0 0.0
assign (resid 13  and name hb#) (resid 14  and name hd1)  3.8 2.0 0.0
assign (resid 13  and name hn)  (resid 14  and name hd1)  3.8 2.0 0.0
assign (resid 11  and name hd##)(resid  7  and name ha)   4.3 2.5 0.0
assign (resid 11  and name hd##)(resid  7  and name hg#)  4.3 2.5 0.0
assign (resid  8  and name ha)  (resid 10  and name he#
                              or resid 10  and name hz)   4.3 2.5 0.0
assign (resid  8  and name ha)  (resid 10  and name hd#)  4.3 2.5 0.0
assign (resid  9  and name ha)  (resid 12  and name hb#)  4.3 2.5 0.0
assign (resid 11  and name hg)  (resid 10  and name hn)   4.3 2.5 0.0
assign (resid 11  and name hd##)(resid 14  and name hz3)  4.3 2.5 0.0
assign (resid 11  and name hd##)(resid 14  and name he1)  4.3 2.5 0.0
assign (resid 14  and name he3) (resid 19  and name hd##)   2.8 1.0 0.0
assign (resid 14  and name hz2) (resid 37  and name hg2#)   2.8 1.0 0.0
assign (resid 14  and name hh2) (resid 37  and name hg2#)   2.8 1.0 0.0
assign (resid 14  and name hz3) (resid 22  and name hg2#
              or resid 37  and name hg1#)   3.3 1.5 0.0
assign (resid 14  and name hh2) (resid 37  and name hd1#)   3.3 1.5 0.0
assign (resid 14  and name hh2) (resid 41  and name hb
         or resid 37  and name hg1#)   3.3 1.5 0.0
assign (resid 14  and name hz3) (resid 37  and name hd1#)   3.3 1.5 0.0
assign (resid 14  and name hz2) (resid 37  and name hb)     3.3 1.5 0.0
assign (resid 14  and name hz2) (resid 37  and name hd1#)   3.8 2.0 0.0
assign (resid 14  and name hn)  (resid 19  and name hd##)   3.8 2.0 0.0
assign (resid 14  and name hz3) (resid 41  and name hg2#)   3.3 1.5 0.0
assign (resid 14  and name hh2) (resid 41  and name hg2#)   3.3 1.5 0.0
assign (resid 14  and name hz3) (resid 41  and name hg1#)   3.3 1.5 0.0
assign (resid 14  and name hh2) (resid 41  and name hg1#)   3.3 1.5 0.0
assign (resid 14  and name he3) (resid 22  and name hg2#
              or resid 37  and name hg1#)   3.8 2.0 0.0
assign (resid 14  and name hd1) (resid 15  and name hd#)    4.3 2.5 0.0
assign (resid 14  and name he3) (resid 38  and name he#)    3.8 2.0 0.0
assign (resid 14  and name he3) (resid 38  and name hd#)    3.8 2.0 0.0
assign (resid 14  and name hz3) (resid 38  and name hd#)    3.8 2.0 0.0
assign (resid 14  and name hz2) (resid 38  and name hd#)    3.8 2.0 0.0
assign (resid 14  and name hz2) (resid 38  and name hn)     3.8 2.0 0.0
assign (resid 14  and name he1) (resid 38  and name hb#)    3.8 2.0 0.0
assign (resid 14  and name he3) (resid 19  and name hg)     3.8 2.0 0.0
assign (resid 14  and name he3) (resid 19  and name ha)     3.8 2.0 0.0
assign (resid 14  and name hz2) (resid 34  and name ha)     4.3 2.5 0.0
assign (resid 14  and name he1) (resid 34  and name hd2#)   3.8 2.0 0.0
assign (resid 14  and name hz3) (resid 37  and name hg1#
                              or resid 41  and name hb)     3.8 2.0 0.0
assign (resid 14  and name hz2) (resid 37  and name hg1#
                              or resid 41  and name hb)     3.8 2.0 0.0
assign (resid 14  and name hb#) (resid 38  and name he#)    3.8 2.0 0.0
assign (resid 14  and name hd1) (resid 38  and name hd#)    3.8 2.0 0.0
assign (resid 14  and name he3) (resid 18  and name hb)     3.8 2.0 0.0
{*constraints from 3d noesy*}
assign (resid  7 and name hg#) (resid 12 and name hn)   6.0 4.2 0.0
assign (resid  7 and name hg#
     or resid 15 and name hb#) (resid 14 and name hn)   6.0 4.2 0.0
assign (resid  8 and name hg#) (resid 10 and name hn)   6.0 4.2 0.0
assign (resid  8 and name hb2) (resid 11 and name hn)   6.0 4.2 0.0
assign (resid  8 and name hg#) (resid 11 and name hn)   6.0 4.2 0.0
assign (resid  8 and name hg#) (resid  9 and name hn)   6.0 4.2 0.0
assign (resid  8 and name hd#) (resid 34 and name hn)   6.0 4.2 0.0
assign (resid  9 and name ha)  (resid 12 and name hn)   4.0 2.2 0.0
assign (resid  9 and name ha)  (resid 12 and name hd2#) 4.0 2.2 0.0
assign (resid 12 and name ha)  (resid 14 and name hn)   4.0 2.2 0.0
assign (resid  9 and name ha)  (resid 13 and name hn)   6.0 4.2 0.0
assign (resid 10 and name ha
     or resid 19 and name ha)
                               (resid 14 and name hn)   6.0 4.2 0.0
assign (resid  9 and name ha)  (resid 11 and name hn)   6.0 4.2 0.0
assign (resid 11 and name hg)  (resid 14 and name hn)   6.0 4.2 0.0
assign (resid 14 and name hn)  (resid 18 and name hb)   6.0 4.2 0.0
assign (resid 11 and name hg)  (resid  9 and name hn)   6.0 4.2 0.0
assign (resid 11 and name hd##)(resid 33 and name hn)   6.0 4.2 0.0
assign (resid 11 and name hd##)(resid 37 and name hn)   6.0 4.2 0.0



#
# The original sequence entered was:
# MKGMSKMPQFLNRWPREVLDLVRKVAEENGRSVNSEIYQRVMESFKKEGRIGAHHHHHHKNQHE
#


loop_
 _Residue_seq_code
 _Residue_author_seq_code
 _Residue_label

1   @   MET 2   @   LYS 3   @   GLY 4   @   MET 5   @   SER
6   @   LYS 7   @   MET 8   @   PRO 9   @   GLN 10   @   PHE
11   @   LEU 12   @   ASN 13   @   ARG 14   @   TRP 15   @   PRO
16   @   ARG 17   @   GLU 18   @   VAL 19   @   LEU 20   @   ASP
21   @   LEU 22   @   VAL 23   @   ARG 24   @   LYS 25   @   VAL
26   @   ALA 27   @   GLU 28   @   GLU 29   @   ASN 30   @   GLY
31   @   ARG 32   @   SER 33   @   VAL 34   @   ASN 35   @   SER
36   @   GLU 37   @   ILE 38   @   TYR 39   @   GLN 40   @   ARG
41   @   VAL 42   @   MET 43   @   GLU 44   @   SER 45   @   PHE
46   @   LYS 47   @   LYS 48   @   GLU 49   @   GLY 50   @   ARG
51   @   ILE 52   @   GLY 53   @   ALA 54   @   HIS 55   @   HIS
56   @   HIS 57   @   HIS 58   @   HIS 59   @   HIS 60   @   LYS
61   @   ASN 62   @   GLN 63   @   HIS 64   @   GLU 

stop_

###################################################################
#      Chemical Shift Ambiguity Code Definitions                  #
#                                                                 #
#    Codes            Definition                                  #
#                                                                 #
#      1             Unique                                       #
#      2             Ambiguity of geminal atoms or geminal methyl #
#                         proton groups                           #
#      3             Aromatic atoms on opposite sides of the ring #
#                        (e.g. Tyr HE1 and HE2 protons)           #
#      4             Intraresidue ambiguities (e.g. Lys HG and    #
#                         HD protons)                             #
#      5             Interresidue ambiguities (Lys 12 vs. Lys 27) #
#      9             Ambiguous, specific ambiguity not defined    #
#                                                                 #
###################################################################


# INSTRUCTIONS
# 1) Replace the @-signs with appropriate values.
# 2) Text comments concerning the assignments can be
#    supplied in the full deposition.
# 3) Feel free to add or delete rows to the table as needed.
#    The row numbers (_Atom_shift_assign_ID values) will be
#    re-assigned to sequential values by BMRB


# The atom table chosen for this sequence is:

loop_
     _Atom_shift_assign_ID
     _Residue_seq_code
     _Residue_label
     _Atom_name
     _Atom_type
     _Chem_shift_value
     _Chem_shift_value_error
     _Chem_shift_ambiguity_code

#
#Atom Residue
#shift Seq Residue Atom Atom Shift/ Error/ Ambiguity
#assign code Label Name Type ppm ppm Code
#---------------------------------------------------------------
#

15  2 LYS HA  H 4.52  0.02  1
16  2 LYS HB2  H 1.88  0.02  2 
17  2 LYS HB3  H 1.94  0.02  2 
33  3 GLY H  H 8.66  0.02  1 
34  3 GLY HA2  H 4.09  0.02  2 
35  3 GLY HA3  H 4.09  0.02  2 
38  3 GLY N  N 110.86  0.10  1 
39  4 MET H  H 8.38  0.02  1 
40  4 MET HA  H 4.65  0.02  1 
41  4 MET HB2  H 2.12  0.02  2 
42  4 MET HB3  H 2.21  0.02  2 
43  4 MET HG2  H 2.69  0.02  2 
44  4 MET HG3  H 2.69  0.02  2 
51  4 MET N  N 120.11  0.10  1 
52  5 SER H  H 8.55  0.02  1 
53  5 SER HA  H 4.55  0.02  1 
54  5 SER HB2  H 3.99  0.02  2 
55  5 SER HB3  H 3.99  0.02  2 
60  5 SER N  N 118.36  0.10  1 
61  6 LYS H  H 8.44  0.02  1 
62  6 LYS HA  H 4.46  0.02  1 
63  6 LYS HB2  H 1.85  0.02  2 
64  6 LYS HB3  H 1.95  0.02 2 
65  6 LYS HG2  H 1.55  0.02  2 
66  6 LYS HG3  H 1.55  0.02  2 
69  6 LYS HE2  H 3.11  0.02  2 
70  6 LYS HE3  H 3.11  0.02  2 
78  6 LYS N  N 123.14  0.10  1 
80  7 MET H  H 8.54  0.02  1 
81  7 MET HA  H 4.89  0.02  1 
82  7 MET HB2  H 1.95  0.02  2 
83  7 MET HB3  H 2.09  0.02  2 
84  7 MET HG2  H 2.66  0.02  2 
85  7 MET HG3  H 2.66  0.02  2 
92  7 MET N  N 123.15  0.10  1 
93  8 PRO HA  H 4.58  0.02  1 
94  8 PRO HB2  H 1.80  0.02  2 
95  8 PRO HB3  H 2.60  0.02  2 
96  8 PRO HG2  H 1.98  0.02  2 
97  8 PRO HG3  H 2.26 0.02  2 
98  8 PRO HD2  H 3.66  0.02  2 
99  8 PRO HD3  H 4.09  0.02  2 
106  9 GLN H  H 8.83  0.02  1 
107  9 GLN HA  H 4.12  0.02  1 
108  9 GLN HB2  H 2.24  0.02  2 
109  9 GLN HB3  H 2.24 0.02  2 
110  9 GLN HG2  H 2.56  0.02  2 
111  9 GLN HG3  H 2.56  0.02  2 
112  9 GLN HE21  H 7.00  0.02  2 
113  9 GLN HE22  H 7.66  0.02  2 
119  9 GLN N  N 124.13  0.10  1 
120  9 GLN NE2  N 112.45  0.10  1 
121  10 PHE H  H 8.32  0.02  1 
122  10 PHE HA  H 4.24  0.02  1 
123  10 PHE HB2  H 2.24  0.02  2 
124  10 PHE HB3  H 3.46  0.02  2 
125  10 PHE HD1  H 6.86  0.02  3 
126  10 PHE HD2  H 6.86  0.02  3 
127  10 PHE HE1  H 7.21  0.02  3 
128  10 PHE HE2  H 7.21  0.02  3 
129  10 PHE HZ  H 7.22  0.02  1 
139  10 PHE N  N 118.46  0.10  1 
140  11 LEU H  H 7.18  0.02  1 
141  11 LEU HA  H 3.44  0.02  1 
142  11 LEU HB2  H 1.26  0.02  2 
143  11 LEU HB3  H 1.26  0.02  2 
144  11 LEU HG  H 0.75  0.02  1 
145  11 LEU HD1  H 0.53  0.02  2 
146  11 LEU HD2  H -0.31  0.02  2 
153  11 LEU N  N 115.20  0.10  1 
154  12 ASN H  H 7.62  0.02  1 
155  12 ASN HA  H 4.39  0.02  1 
156  12 ASN HB2  H 2.82  0.02  2 
157  12 ASN HB3  H 2.97  0.02  2 
158  12 ASN HD21  H 6.90  0.02  2
159  12 ASN HD22  H 7.59  0.02  2 
164  12 ASN N  N 116.78  0.10  1 
165  12 ASN ND2  N 110.87  0.10  1 
166  13 ARG H  H 9.05  0.02  1 
167  13 ARG HA  H 4.06  0.02  1 
168  13 ARG HB2  H 2.00  0.02  2 
169  13 ARG HB3  H 2.12  0.02  2 
170  13 ARG HG2  H 1.86  0.02  2 
171  13 ARG HG3  H 1.86  0.02  2 
172  13 ARG HD2  H 3.37  0.02  2 
173  13 ARG HD3  H 3.37  0.02  2 
174  13 ARG HE  H 7.64  0.02  1 
185  13 ARG N  N 127.06  0.10  1 
186  13 ARG NE  N 84.91  0.10  1 
189  14 TRP H  H 8.16  0.02  1 
190  14 TRP HA  H 4.74  0.02  1 
191  14 TRP HB2  H 3.11  0.02  2 
192  14 TRP HB3  H 3.41  0.02  2
193  14 TRP HD1  H 7.12  0.02  1 
194  14 TRP HE1  H 10.43  0.02  1 
195  14 TRP HE3  H 7.54  0.02  1 
196  14 TRP HZ2  H 7.47  0.02  1 
197  14 TRP HZ3  H 7.02  0.02  1 
198  14 TRP HH2  H 7.13  0.02  1 
210  14 TRP N  N 124.20  0.10  1 
211  14 TRP NE1  N 129.79  0.10  1 
212  15 PRO HA  H 4.59  0.02  1 
213  15 PRO HB2  H 2.06 0.02  2
214  15 PRO HB3  H 2.68  0.02  2 
215  15 PRO HG2  H 2.16  0.02  2 
216  15 PRO HG3  H 2.32  0.02  2 
217  15 PRO HD2  H 3.47  0.02 2 
218  15 PRO HD3  H 3.79  0.02  2 
225  16 ARG H  H 9.05  0.02  1 
226  16 ARG HA  H 4.06  0.02  1 
227  16 ARG HB2  H 2.00  0.02  2 
228  16 ARG HB3  H 2.12  0.02  2 
229  16 ARG HG2  H 1.86  0.02  2 
230  16 ARG HG3  H 1.86  0.02  2 
231  16 ARG HD2  H 3.37  0.02  2 
232  16 ARG HD3  H 3.37  0.02  2 
233  16 ARG HE  H 7.64  0.02  1 
244  16 ARG N  N 127.06  0.10  1 
245  16 ARG NE  N 84.91  0.10 1 
248  17 GLU H  H 9.62  0.02  1 
249  17 GLU HA  H 4.29  0.02  1 
250  17 GLU HB2  H 2.16  0.02  2 
251  17 GLU HB3  H 2.16  0.02  2 
252  17 GLU HG2  H 2.46  0.02  2 
253  17 GLU HG3  H 2.46  0.02  2 
259  17 GLU N  N 116.85  0.10  1 
260  18 VAL H  H 7.33  0.02  1 
261  18 VAL HA  H 3.90  0.02  1 
262  18 VAL HB  H 2.47  0.02  1 
263  18 VAL HG1  H 1.30  0.02  2 
264  18 VAL HG2  H 1.30  0.02  2
270  18 VAL N  N 118.47  0.10  1 
271  19 LEU H  H 8.25  0.02  1 
272  19 LEU HA  H 4.28  0.02  1 
273  19 LEU HB2  H 1.78  0.02  2
274  19 LEU HB3  H 1.99  0.02  2 
275  19 LEU HG  H 1.88  0.02  1 
276  19 LEU HD1  H 1.05  0.02  2 
277  19 LEU HD2  H 1.05  0.02  2 
284  19 LEU N  N 121.70  0.10  1 
285  20 ASP H  H 8.92  0.02  1 
286  20 ASP HA  H 4.51  0.02  1 
287  20 ASP HB2  H 2.70  0.02  2 
288  20 ASP HB3  H 2.83  0.02  2 
293  20 ASP N  N 118.22  0.10  1 
294  21 LEU H  H 7.26  0.02  1 
295  21 LEU HA  H 4.21  0.02  1 
296  21 LEU HB2  H 1.41  0.02  2 
297  21 LEU HB3  H 1.59  0.02  2 
298  21 LEU HG  H 1.27  0.02  1 
299  21 LEU HD1  H 0.43  0.02  2 
300  21 LEU HD2  H 0.72  0.02  2 
307  21 LEU N  N 121.75  0.10  1 
308  22 VAL H  H 8.70  0.02  1 
309  22 VAL HA  H 3.90  0.02  1 
310  22 VAL HB  H 2.55  0.02  1
311  22 VAL HG1  H 1.29  0.02  1 
312  22 VAL HG2  H 1.47  0.02  1 
318  22 VAL N  N 118.11  0.10  1 
319  23 ARG H  H 8.42  0.02  1 
320  23 ARG HA  H 4.03  0.02  1 
321  23 ARG HB2  H 2.07  0.02  2 
322  23 ARG HB3  H 2.07  0.02  2
323  23 ARG HG2  H 1.74  0.02  2 
324  23 ARG HG3  H 1.96  0.02  2 
325  23 ARG HD2  H 3.38  0.02  2 
326  23 ARG HD3  H 3.38  0.02  2 
327  23 ARG HE  H 7.48  0.02  1 
338  23 ARG N  N 118.30 0.10  1
339  23 ARG NE  N 84.04  0.10  1 
342  24 LYS H  H 7.97  0.02  1 
343  24 LYS HA  H 4.23  0.02  1 
344  24 LYS HB2  H 2.10  0.02  2 
345  24 LYS HB3  H 2.10  0.02  2 
346  24 LYS HG2  H 1.51  0.02  2
347  24 LYS HG3  H 1.66  0.02  2 
348  24 LYS HD2  H 1.79  0.02  2
349  24 LYS HD3  H 1.79  0.02  2 
350  24 LYS HE2  H 3.06  0.02  2 
351  24 LYS HE3  H 3.06  0.02  2 
359  24 LYS N  N 120.04  0.10  1 
361  25 VAL H  H 8.68  0.02  1 
362  25 VAL HA  H 3.99  0.02  1 
363  25 VAL HB  H 2.26  0.02  1 
364  25 VAL HG1  H 1.17  0.02  1 
365  25 VAL HG2  H 1.25  0.02  1 
371  25 VAL N  N 118.19  0.10  1 
372  26 ALA H  H 8.66  0.02  1 
373  26 ALA HA  H 4.34  0.02  1 
374  26 ALA HB  H 1.60  0.02  1 
378  26 ALA N  N 124.27  0.10  1 
379  27 GLU H  H 7.89  0.02  1 
380  27 GLU HA  H 4.23  0.02  1
381  27 GLU HB2  H 2.32  0.02  2 
382  27 GLU HB3  H 2.41  0.02  2
383  27 GLU HG2  H 2.62  0.02  2 
384  27 GLU HG3  H 2.62  0.02  2 
390  27 GLU N  N 116.74  0.10  1 
391  28 GLU H  H 8.33  0.02  1 
392  28 GLU HA  H 4.15  0.02  1 
393  28 GLU HB2  H 2.20  0.02  2 
394  28 GLU HB3  H 2.40  0.02  2 
395  28 GLU HG2  H 2.69  0.02  2 
396  28 GLU HG3  H 2.69  0.02  2 
402  28 GLU N  N 121.47  0.10  1 
403  29 ASN H  H 8.14  0.02  1 
404  29 ASN HA  H 4.15  0.02  1 
405  29 ASN HB2  H 2.97  0.02 1 
406  29 ASN HB3  H 2.97  0.02  1 
407  29 ASN HD21  H 7.12  0.02  1 
408  29 ASN HD22  H 8.38  0.02  1 
413  29 ASN N  N 115.46  0.10  1 
414  29 ASN ND2  N 115.83  0.10  1 
415  30 GLY H  H 8.16  0.02  1 
416  30 GLY HA2  H 4.09  0.02  2 
417  30 GLY HA3  H 4.09  0.02  2 
420  30 GLY N  N 110.88  0.10  1 
421  31 ARG H  H 8.59  0.02  1 
422  31 ARG HA  H 5.01  0.02  1 
423  31 ARG HB2  H 2.00  0.02  2 
424  31 ARG HB3  H 2.09  0.02  2 
425  31 ARG HG2  H 1.74  0.02  2 
426  31 ARG HG3  H 1.74  0.02  2 
427  31 ARG HD2  H 3.10  0.02  2 
428  31 ARG HD3  H 3.43  0.02  2 
429  31 ARG HE  H 7.75  0.02  1 
440  31 ARG N  N 117.88  0.10  1 
441  31 ARG NE  N 84.50  0.10  1 
444  32 SER H  H 8.50  0.02  1 
445  32 SER HA  H 4.46  0.02  1 
446  32 SER HB2  H 4.21  0.02  2 
447  32 SER HB3  H 4.58  0.02  2 
452  32 SER N  N 114.49  0.10  1 
453  33 VAL H  H 9.01  0.02  1 
454  33 VAL HA  H 3.69  0.02  1 
455  33 VAL HB  H 2.26  0.02  1 
456  33 VAL HG1  H 1.08  0.02  1 
457  33 VAL HG2  H 1.25  0.02  1 
463  33 VAL N  N 121.42  0.10  1 
464  34 ASN H  H 8.55  0.02  1 
465  34 ASN HA  H 4.35  0.02  1 
466  34 ASN HB2  H 2.76  0.02  2 
467  34 ASN HB3  H 2.83  0.02  2 
468  34 ASN HD21  H 6.77  0.02  2 
469  34 ASN HD22  H 6.77  0.02  2 
474  34 ASN N  N 116.91  0.10  1 
475  34 ASN ND2  N 112.72  0.10  1 
476  35 SER H  H 8.20  0.02  1 
477  35 SER HA  H 4.36  0.02  1 
478  35 SER HB2  H 4.08  0.02  2 
479  35 SER HB3  H 4.15  0.02  2 
484  35 SER N  N 114.41  0.10  1 
485  36 GLU H  H 8.76  0.02  1 
486  36 GLU HA  H 4.04  0.02  1 
487  36 GLU HB2  H 2.24  0.02  2 
488  36 GLU HB3  H 2.24  0.02  2 
489  36 GLU HG2  H 2.45  0.02  2 
490  36 GLU HG3  H 2.60  0.02  2 
496  36 GLU N  N 124.20  0.10  1 
497  37 ILE H  H 8.37  0.02  1 
498  37 ILE HA  H 3.76  0.02  1 
499  37 ILE HB  H 2.52  0.02  1 
500  37 ILE HG12  H 1.46  0.02  1 
501  37 ILE HG13  H 2.22  0.02  1 
502  37 ILE HG2  H 1.41  0.02  1 
503  37 ILE HD1  H 1.09  0.02  1 
510  37 ILE N  N 117.93  0.10  1 
511  38 TYR H  H 8.72  0.02  1 
512  38 TYR HA  H 3.45  0.02  1 
513  38 TYR HB2  H 2.47  0.02  2 
514  38 TYR HB3  H 2.84  0.02  2 
515  38 TYR HD1  H 5.84  0.02  3 
516  38 TYR HD2  H 5.84  0.02  3 
517  38 TYR HE1  H 6.45  0.02  3 
518  38 TYR HE2  H 6.45  0.02  3 
529  38 TYR N  N 119.93  0.10  1 
530  39 GLN H  H 8.60  0.02  1 
531  39 GLN HA  H 3.60  0.02  1 
532  39 GLN HB2  H 2.19  0.02  2 
533  39 GLN HB3  H 2.19  0.02  2 
534  39 GLN HG2  H 2.45  0.02  2 
535  39 GLN HG3  H 2.63  0.02  2 
536  39 GLN HE21  H 6.83  0.02  2 
537  39 GLN HE22  H 7.69  0.02  2
543  39 GLN N  N 117.33  0.10  1 
544  39 GLN NE2  N 111.32  0.10  1 
545  40 ARG H  H 7.75  0.02  1 
546  40 ARG HA  H 4.03  0.02  1 
547  40 ARG HB2  H 1.82  0.02  2 
548  40 ARG HB3  H 1.82  0.02  2 
549  40 ARG HG2  H 1.72  0.02  2 
550  40 ARG HG3  H 1.72  0.02  2
551  40 ARG HD2  H 2.72  0.02  2 
552  40 ARG HD3  H 2.98  0.02  2 
553  40 ARG HE  H 9.46  0.02  1 
564  40 ARG N  N 118.12  0.10  1 
565  40 ARG NE  N 87.38  0.10  1 
568  41 VAL H  H 8.59  0.02  1 
569  41 VAL HA  H 3.40  0.02  1 
570  41 VAL HB  H 2.21  0.02  1 
571  41 VAL HG1  H 0.91  0.02  1 
572  41 VAL HG2  H 1.35  0.02  1
578  41 VAL N  N 121.44  0.10  1 
579  42 MET H  H 8.95  0.02  1 
580  42 MET HA  H 4.22  0.02  1 
581  42 MET HB2  H 1.69  0.02  2 
582  42 MET HB3  H 1.83  0.02  2 
583  42 MET HG2  H 1.99  0.02  2 
584  42 MET HG3  H 1.99  0.02  2 
591  42 MET N  N 121.99  0.10  1 
592  43 GLU H  H 8.52  0.02  1 
593  43 GLU HA  H 4.08  0.02  1 
594  43 GLU HB2  H 2.16  0.02  2 
595  43 GLU HB3  H 2.16 0.02  2 
596  43 GLU HG2  H 2.42  0.02  2 
597  43 GLU HG3  H 2.50  0.02  2 
603  43 GLU N  N 119.37  0.10  1 
604  44 SER H  H 7.75  0.02  1 
605  44 SER HA  H 4.29  0.02  1 
606  44 SER HB2  H 3.99  0.02  2 
607  44 SER HB3  H 4.15  0.02  2 
612  44 SER N  N 116.46  0.10  1 
613  45 PHE H  H 7.61  0.02  1 
614  45 PHE HA  H 4.79  0.02  1 
615  45 PHE HB2  H 3.23  0.02  2 
616  45 PHE HB3  H 3.23  0.02  2 
617  45 PHE HD1  H 7.37  0.02  3 
618  45 PHE HD2  H 7.37  0.02  3
619  45 PHE HE1  H 7.23  0.02  3 
620  45 PHE HE2  H 7.23  0.02  3 
621  45 PHE HZ  H 6.97  0.02  1 
631  45 PHE N  N 121.46  0.10  1 
632  46 LYS H  H 8.38  0.02  1 
633  46 LYS HA  H 4.37  0.02  1 
634  46 LYS HB2  H 2.06  0.02  2 
635  46 LYS HB3  H 2.06  0.02  2 
636  46 LYS HG2  H 1.48  0.02  2 
637  46 LYS HG3  H 1.68  0.02  2 
638  46 LYS HD2  H 1.79  0.02  2 
639  46 LYS HD3  H 1.79  0.02  2 
640  46 LYS HE2  H 3.02  0.02  2 
641  46 LYS HE3  H 3.02  0.02  2 
649  46 LYS N  N 122.87  0.10  1 
651  47 LYS H  H 8.50  0.02  1 
652  47 LYS HA  H 4.28  0.02  1 
653  47 LYS HB2  H 2.03  0.02  2 
654  47 LYS HB3  H 2.03  0.02  2 
655  47 LYS HG2  H 1.62  0.02  2 
656  47 LYS HG3  H 1.62  0.02  2 
657  47 LYS HD2  H 1.80  0.02  2 
658  47 LYS HD3  H 1.80  0.02  2 
659  47 LYS HE2  H 3.10  0.02  2 
660  47 LYS HE3  H 3.10  0.02  2 
668  47 LYS N  N 120.98  0.10  1 
670  48 GLU H  H 7.69  0.02  1 
671  48 GLU HA  H 4.44  0.02  1 
672  48 GLU HB2  H 2.32  0.02  2 
673  48 GLU HB3  H 2.32  0.02  2 
674  48 GLU HG2  H 2.54  0.02  2 
675  48 GLU HG3  H 2.64  0.02  2 
681  48 GLU N  N 116.96  0.10  1 
682  49 GLY H  H 8.14  0.02  1 
683  49 GLY HA2  H 4.06  0.02  2 
684  49 GLY HA3  H 4.18  0.02  2 
687  49 GLY N  N 108.01  0.10  1 
688  50 ARG H  H 8.15  0.02  1 
689  50 ARG HA  H 4.42  0.02  1 
690  50 ARG HB2  H 1.75  0.02  2 
691  50 ARG HB3  H 2.02  0.02  2 
692  50 ARG HG2  H 1.76  0.02  2 
693  50 ARG HG3  H 1.76  0.02  2 
694  50 ARG HD2  H 3.19  0.02 2 
695  50 ARG HD3  H 3.27  0.02  2 
696  50 ARG HE  H 7.67  0.02  1 
707  50 ARG N  N 117.36  0.10  1 
708  50 ARG NE  N 83.57 0.10  1 
711  51 ILE H  H 7.63  0.02  1 
712  51 ILE HA  H 4.33  0.02  1 
713  51 ILE HB  H 1.80  0.02  1 
714  51 ILE HG12  H 1.14  0.02  2 
715  51 ILE HG13  H 1.48  0.02  2 
716  51 ILE HG2  H 0.92  0.02  1 
717  51 ILE HD1  H 0.92  0.02  1 
724  51 ILE N  N 117.09  0.10  1 
725  52 GLY H  H 8.62  0.02  1 
726  52 GLY HA2  H 3.98  0.02  2 
727  52 GLY HA3  H 4.07  0.02  2 
730  52 GLY N  N 113.16  0.10  1 
731  53 ALA H  H 8.25  0.02  1 
732  53 ALA HA  H 4.33  0.02  1 
733  53 ALA HB  H 1.36  0.02  1 
737  53 ALA N  N 123.35  0.10  1 
840  60 LYS H  H 8.66  0.02  1 
841  60 LYS HA  H 4.37  0.02 1 
842  60 LYS HB2  H 1.88  0.02  2 
843  60 LYS HB3  H 1.88  0.02  2 
844  60 LYS HG2  H 1.51  0.02  2 
845  60 LYS HG3  H 1.51  0.02  2 
846  60 LYS HD2  H 1.79  0.02  2 
847  60 LYS HD3  H 1.79  0.02  2 
848  60 LYS HE2  H 3.10  0.02  2 
849  60 LYS HE3  H 3.10  0.02  2 
857  60 LYS N  N 123.36  0.10  1 
859  61 ASN H  H 8.74  0.02 1 
860  61 ASN HA  H 4.78  0.02  1 
861  61 ASN HB2  H 2.91  0.02  2 
862  61 ASN HB3  H 2.99  0.02  2 
869  61 ASN N  N 120.11  0.10  1 
871  62 GLN H  H 8.42  0.02  1 
872  62 GLN HA  H 4.39  0.02  1 
873  62 GLN HB2  H 2.04  0.02  2 
874  62 GLN HB3  H 2.14  0.02  2 
875  62 GLN HG2  H 2.40  0.02  2 
876  62 GLN HG3  H 2.40  0.02  2 
884  62 GLN N  N 120.18  0.10  1 
886  63 HIS H  H 8.57  0.02  1 
887  63 HIS HA  H 4.79  0.02  1 
900  63 HIS N  N 119.25  0.10  1 
903  64 GLU H  H 8.31  0.02  1 
904  64 GLU HA  H 4.26  0.02  1 
905  64 GLU HB2  H 2.02  0.02  2 
906  64 GLU HB3  H 2.20  0.02  2 
907  64 GLU HG2  H 2.35  0.02  2 
908  64 GLU HG3  H 2.35  0.02  2 
914  64 GLU N  N 127.55  0.10  1 

stop_

# The following loop is used to define sets of Atom-shift assignment IDs that
# represent related ambiguous assignments taken from the above list of
# assigned chemical shifts.  Each element in the set should be separated by a
# comma, as shown in the example below, and is the assignment ID for a chemical
# shift assignment that has been given as ambiguity code of 4 or 5.  Each set
# indicates that the observed chemical shifts are related to the defined 
# atoms, but have not been assigned uniquely to a specific atom in the set.

loop_
  _Atom_shift_assign_ID_ambiguity   

#
#    Sets of Atom-shift Assignment Ambiguities
               #              
#    ------------------------------------------
# Example:    5,4,7
#
                @
stop_




  Entry H atom name         Submitted Coord H atom name
    1   1H    MET   1          1H        MET   1 -12.258  -8.664 -15.317
    2   2H    MET   1          2H        MET   1 -12.514 -10.099 -16.191
    3   3H    MET   1          3H        MET   1 -13.697  -9.537 -15.109
    4    HA   MET   1           HA       MET   1 -13.662  -7.425 -16.631
    5   1HB   MET   1          2HB       MET   1 -13.014  -8.028 -18.911
    6   2HB   MET   1          1HB       MET   1 -11.670  -8.370 -17.821
    7   1HG   MET   1          2HG       MET   1 -11.675 -10.463 -18.670
    8   2HG   MET   1          1HG       MET   1 -13.174 -10.715 -17.778
    9   1HE   MET   1          1HE       MET   1 -14.613 -12.406 -20.481
   10   2HE   MET   1          2HE       MET   1 -13.430 -12.479 -19.176
   11   3HE   MET   1          3HE       MET   1 -12.882 -12.433 -20.851
   12    H    LYS   2           H        LYS   2 -14.258 -10.419 -18.407
   13    HA   LYS   2           HA       LYS   2 -16.924  -9.994 -19.061
   14   1HB   LYS   2          2HB       LYS   2 -15.737 -11.818 -20.014
   15   2HB   LYS   2          1HB       LYS   2 -15.323 -12.478 -18.431
   16   1HG   LYS   2          2HG       LYS   2 -18.119 -12.331 -19.598
   17   2HG   LYS   2          1HG       LYS   2 -17.129 -13.788 -19.489
   18   1HD   LYS   2          2HD       LYS   2 -17.702 -14.105 -17.334
   19   2HD   LYS   2          1HD       LYS   2 -17.280 -12.443 -16.920
   20   1HE   LYS   2          2HE       LYS   2 -19.565 -11.910 -18.191
   21   2HE   LYS   2          1HE       LYS   2 -19.936 -13.577 -17.710
   22   1HZ   LYS   2          1HZ       LYS   2 -20.089 -11.395 -16.083
   23   2HZ   LYS   2          2HZ       LYS   2 -18.602 -12.095 -15.654
   24   3HZ   LYS   2          3HZ       LYS   2 -20.032 -13.010 -15.568
   25    H    GLY   3           H        GLY   3 -15.754 -10.189 -15.927
   26   1HA   GLY   3          2HA       GLY   3 -18.474 -10.430 -14.844
   27   2HA   GLY   3          1HA       GLY   3 -17.369 -11.715 -14.351
   28    H    MET   4           H        MET   4 -18.395 -10.074 -12.395
   29    HA   MET   4           HA       MET   4 -17.767  -8.030 -11.114
   30   1HB   MET   4          2HB       MET   4 -15.848 -10.306 -10.530
   31   2HB   MET   4          1HB       MET   4 -16.457  -9.114  -9.380
   32   1HG   MET   4          2HG       MET   4 -18.000 -10.729  -8.914
   33   2HG   MET   4          1HG       MET   4 -18.799 -10.097 -10.354
   34   1HE   MET   4          1HE       MET   4 -19.185 -11.088 -12.328
   35   2HE   MET   4          2HE       MET   4 -18.487 -12.545 -13.031
   36   3HE   MET   4          3HE       MET   4 -17.520 -11.077 -12.925
   37    H    SER   5           H        SER   5 -16.432  -7.851 -13.742
   38    HA   SER   5           HA       SER   5 -13.599  -7.550 -13.515
   39   1HB   SER   5          2HB       SER   5 -14.170  -5.891 -15.492
   40   2HB   SER   5          1HB       SER   5 -14.465  -7.618 -15.684
   41    HG   SER   5           HG       SER   5 -16.303  -5.563 -15.023
   42    H    LYS   6           H        LYS   6 -14.158  -6.474 -11.159
   43    HA   LYS   6           HA       LYS   6 -13.447  -3.628 -11.471
   44   1HB   LYS   6          2HB       LYS   6 -15.748  -4.114  -9.659
   45   2HB   LYS   6          1HB       LYS   6 -15.445  -2.761 -10.749
   46   1HG   LYS   6          2HG       LYS   6 -16.716  -3.688 -12.360
   47   2HG   LYS   6          1HG       LYS   6 -15.834  -5.211 -12.248
   48   1HD   LYS   6          2HD       LYS   6 -17.201  -5.741 -10.185
   49   2HD   LYS   6          1HD       LYS   6 -18.185  -4.325 -10.557
   50   1HE   LYS   6          2HE       LYS   6 -18.489  -6.935 -11.621
   51   2HE   LYS   6          1HE       LYS   6 -19.329  -5.465 -12.152
   52   1HZ   LYS   6          1HZ       LYS   6 -17.128  -6.837 -13.378
   53   2HZ   LYS   6          2HZ       LYS   6 -16.815  -5.183 -13.151
   54   3HZ   LYS   6          3HZ       LYS   6 -18.176  -5.679 -14.037
   55    H    MET   7           H        MET   7 -15.018  -4.981  -8.631
   56    HA   MET   7           HA       MET   7 -13.299  -4.263  -6.649
   57   1HB   MET   7          2HB       MET   7 -15.365  -6.054  -6.959
   58   2HB   MET   7          1HB       MET   7 -14.033  -7.116  -6.499
   59   1HG   MET   7          2HG       MET   7 -13.628  -5.870  -4.483
   60   2HG   MET   7          1HG       MET   7 -14.728  -4.588  -4.986
   61   1HE   MET   7          1HE       MET   7 -16.264  -6.074  -1.914
   62   2HE   MET   7          2HE       MET   7 -14.700  -5.478  -2.465
   63   3HE   MET   7          3HE       MET   7 -14.923  -7.200  -2.169
   64    HA   PRO   8           HA       PRO   8  -9.650  -6.342  -8.485
   65   1HB   PRO   8          2HB       PRO   8  -7.865  -4.445  -7.645
   66   2HB   PRO   8          1HB       PRO   8  -8.797  -4.296  -9.148
   67   1HG   PRO   8          2HG       PRO   8  -9.261  -3.021  -6.501
   68   2HG   PRO   8          1HG       PRO   8  -9.473  -2.356  -8.128
   69   1HD   PRO   8          2HD       PRO   8 -11.536  -3.252  -6.576
   70   2HD   PRO   8          1HD       PRO   8 -11.573  -3.233  -8.354
   71    H    GLN   9           H        GLN   9  -7.898  -7.419  -7.346
   72    HA   GLN   9           HA       GLN   9  -8.494  -8.162  -4.622
   73   1HB   GLN   9          2HB       GLN   9  -6.480  -8.711  -6.732
   74   2HB   GLN   9          1HB       GLN   9  -5.946  -9.011  -5.078
   75   1HG   GLN   9          2HG       GLN   9  -8.548 -10.061  -5.205
   76   2HG   GLN   9          1HG       GLN   9  -7.777 -10.557  -6.713
   77   1HE2  GLN   9          1HE2      GLN   9  -6.947 -12.630  -6.409
   78   2HE2  GLN   9          2HE2      GLN   9  -6.090 -13.142  -5.035
   79    H    PHE  10           H        PHE  10  -7.466  -5.257  -5.593
   80    HA   PHE  10           HA       PHE  10  -5.356  -4.931  -3.503
   81   1HB   PHE  10          2HB       PHE  10  -5.143  -4.231  -5.982
   82   2HB   PHE  10          1HB       PHE  10  -6.260  -2.928  -5.578
   83    HD1  PHE  10           HD1      PHE  10  -5.488  -0.961  -4.529
   84    HD2  PHE  10           HD2      PHE  10  -3.012  -4.470  -4.561
   85    HE1  PHE  10           HE1      PHE  10  -3.613   0.353  -3.578
   86    HE2  PHE  10           HE2      PHE  10  -1.136  -3.156  -3.608
   87    HZ   PHE  10           HZ       PHE  10  -1.438  -0.744  -3.118
   88    H    LEU  11           H        LEU  11  -8.424  -3.487  -4.640
   89    HA   LEU  11           HA       LEU  11  -8.620  -1.623  -2.418
   90   1HB   LEU  11          2HB       LEU  11 -10.700  -2.699  -4.351
   91   2HB   LEU  11          1HB       LEU  11 -10.842  -1.223  -3.394
   92    HG   LEU  11           HG       LEU  11  -8.635  -1.717  -5.410
   93   1HD1  LEU  11          1HD1      LEU  11  -9.862  -0.274  -6.924
   94   2HD1  LEU  11          2HD1      LEU  11 -11.115   0.001  -5.713
   95   3HD1  LEU  11          3HD1      LEU  11 -10.926  -1.595  -6.440
   96   1HD2  LEU  11          1HD2      LEU  11  -8.653   0.021  -3.330
   97   2HD2  LEU  11          2HD2      LEU  11  -9.480   0.998  -4.543
   98   3HD2  LEU  11          3HD2      LEU  11  -7.863   0.375  -4.868
   99    H    ASN  12           H        ASN  12  -9.261  -4.982  -2.783
  100    HA   ASN  12           HA       ASN  12 -11.473  -5.567  -1.222
  101   1HB   ASN  12          2HB       ASN  12  -9.392  -6.931  -2.300
  102   2HB   ASN  12          1HB       ASN  12  -8.977  -7.053  -0.589
  103   1HD2  ASN  12          1HD2      ASN  12  -9.829  -9.335  -2.157
  104   2HD2  ASN  12          2HD2      ASN  12 -11.316  -9.863  -1.534
  105    H    ARG  13           H        ARG  13  -8.466  -4.120  -0.169
  106    HA   ARG  13           HA       ARG  13  -9.051  -4.560   2.694
  107   1HB   ARG  13          2HB       ARG  13  -6.811  -3.913   0.984
  108   2HB   ARG  13          1HB       ARG  13  -6.922  -2.735   2.292
  109   1HG   ARG  13          2HG       ARG  13  -7.395  -5.077   3.634
  110   2HG   ARG  13          1HG       ARG  13  -6.248  -5.604   2.402
  111   1HD   ARG  13          2HD       ARG  13  -4.643  -3.903   3.087
  112   2HD   ARG  13          1HD       ARG  13  -5.812  -3.217   4.233
  113    HE   ARG  13           HE       ARG  13  -5.017  -6.081   4.497
  114   1HH1  ARG  13          1HH1      ARG  13  -2.938  -4.333   5.655
  115   2HH1  ARG  13          2HH1      ARG  13  -3.492  -4.096   7.279
  116   1HH2  ARG  13          1HH2      ARG  13  -6.729  -5.142   6.609
  117   2HH2  ARG  13          2HH2      ARG  13  -5.639  -4.553   7.819
  118    H    TRP  14           H        TRP  14 -10.154  -2.450   0.373
  119    HA   TRP  14           HA       TRP  14 -10.199  -0.050   2.126
  120   1HB   TRP  14          2HB       TRP  14 -10.945  -0.677  -0.739
  121   2HB   TRP  14          1HB       TRP  14 -11.301   0.884   0.000
  122    HD1  TRP  14           HD1      TRP  14  -8.163  -0.685   1.254
  123    HE1  TRP  14           HE1      TRP  14  -6.111   0.515   0.255
  124    HE3  TRP  14           HE3      TRP  14 -10.454   2.142  -2.329
  125    HZ2  TRP  14           HZ2      TRP  14  -5.521   2.422  -1.793
  126    HZ3  TRP  14           HZ3      TRP  14  -9.124   3.640  -3.788
  127    HH2  TRP  14           HH2      TRP  14  -6.663   3.784  -3.526
  128    HA   PRO  15           HA       PRO  15 -14.300  -0.868   3.489
  129   1HB   PRO  15          2HB       PRO  15 -15.128   1.688   4.005
  130   2HB   PRO  15          1HB       PRO  15 -13.976   0.819   5.038
  131   1HG   PRO  15          2HG       PRO  15 -13.470   2.895   2.969
  132   2HG   PRO  15          1HG       PRO  15 -12.679   2.641   4.532
  133   1HD   PRO  15          2HD       PRO  15 -11.592   1.888   2.140
  134   2HD   PRO  15          1HD       PRO  15 -11.218   1.099   3.689
  135    H    ARG  16           H        ARG  16 -16.313  -1.066   2.495
  136    HA   ARG  16           HA       ARG  16 -16.786  -0.671  -0.197
  137   1HB   ARG  16          2HB       ARG  16 -18.183  -1.764   1.697
  138   2HB   ARG  16          1HB       ARG  16 -18.916  -0.169   1.884
  139   1HG   ARG  16          2HG       ARG  16 -19.842  -0.203  -0.280
  140   2HG   ARG  16          1HG       ARG  16 -18.747  -1.473  -0.827
  141   1HD   ARG  16          2HD       ARG  16 -20.033  -2.723   1.262
  142   2HD   ARG  16          1HD       ARG  16 -21.326  -1.717   0.580
  143    HE   ARG  16           HE       ARG  16 -20.278  -4.034  -0.691
  144   1HH1  ARG  16          1HH1      ARG  16 -19.993  -0.781  -1.585
  145   2HH1  ARG  16          2HH1      ARG  16 -20.706  -0.981  -3.151
  146   1HH2  ARG  16          1HH2      ARG  16 -21.617  -4.282  -2.609
  147   2HH2  ARG  16          2HH2      ARG  16 -21.625  -2.963  -3.730
  148    H    GLU  17           H        GLU  17 -16.941   1.761   2.348
  149    HA   GLU  17           HA       GLU  17 -18.412   3.808   1.076
  150   1HB   GLU  17          2HB       GLU  17 -16.161   3.644   3.057
  151   2HB   GLU  17          1HB       GLU  17 -16.675   5.229   2.480
  152   1HG   GLU  17          2HG       GLU  17 -18.145   5.034   4.233
  153   2HG   GLU  17          1HG       GLU  17 -19.092   4.177   3.016
  154    H    VAL  18           H        VAL  18 -14.897   3.136   0.887
  155    HA   VAL  18           HA       VAL  18 -14.382   5.270  -1.016
  156    HB   VAL  18           HB       VAL  18 -12.584   2.910  -0.799
  157   1HG1  VAL  18          1HG1      VAL  18 -10.904   4.566  -0.732
  158   2HG1  VAL  18          2HG1      VAL  18 -12.014   5.793  -0.120
  159   3HG1  VAL  18          3HG1      VAL  18 -12.125   5.262  -1.799
  160   1HG2  VAL  18          1HG2      VAL  18 -13.222   4.691   1.576
  161   2HG2  VAL  18          2HG2      VAL  18 -11.941   3.480   1.512
  162   3HG2  VAL  18          3HG2      VAL  18 -13.632   2.981   1.445
  163    H    LEU  19           H        LEU  19 -13.776   1.788  -1.533
  164    HA   LEU  19           HA       LEU  19 -13.587   1.444  -4.163
  165   1HB   LEU  19          2HB       LEU  19 -15.290   0.089  -2.116
  166   2HB   LEU  19          1HB       LEU  19 -15.494  -0.407  -3.796
  167    HG   LEU  19           HG       LEU  19 -12.806  -0.397  -3.687
  168   1HD1  LEU  19          1HD1      LEU  19 -12.568  -1.685  -1.307
  169   2HD1  LEU  19          2HD1      LEU  19 -13.784  -0.478  -0.888
  170   3HD1  LEU  19          3HD1      LEU  19 -12.218   0.031  -1.518
  171   1HD2  LEU  19          1HD2      LEU  19 -14.927  -2.386  -3.363
  172   2HD2  LEU  19          2HD2      LEU  19 -13.409  -2.899  -2.627
  173   3HD2  LEU  19          3HD2      LEU  19 -13.458  -2.466  -4.336
  174    H    ASP  20           H        ASP  20 -16.894   1.772  -2.801
  175    HA   ASP  20           HA       ASP  20 -18.360   2.036  -5.150
  176   1HB   ASP  20          2HB       ASP  20 -18.534   3.213  -2.391
  177   2HB   ASP  20          1HB       ASP  20 -19.720   3.690  -3.606
  178    H    LEU  21           H        LEU  21 -16.581   4.619  -3.437
  179    HA   LEU  21           HA       LEU  21 -17.344   6.764  -5.182
  180   1HB   LEU  21          2HB       LEU  21 -15.791   6.309  -2.873
  181   2HB   LEU  21          1HB       LEU  21 -14.688   7.025  -4.049
  182    HG   LEU  21           HG       LEU  21 -17.365   8.279  -3.900
  183   1HD1  LEU  21          1HD1      LEU  21 -16.038   7.695  -1.485
  184   2HD1  LEU  21          2HD1      LEU  21 -17.356   8.844  -1.719
  185   3HD1  LEU  21          3HD1      LEU  21 -15.682   9.389  -1.820
  186   1HD2  LEU  21          1HD2      LEU  21 -15.999  10.308  -4.122
  187   2HD2  LEU  21          2HD2      LEU  21 -15.487   9.109  -5.309
  188   3HD2  LEU  21          3HD2      LEU  21 -14.531   9.369  -3.849
  189    H    VAL  22           H        VAL  22 -14.558   4.533  -5.213
  190    HA   VAL  22           HA       VAL  22 -13.233   5.747  -7.471
  191    HB   VAL  22           HB       VAL  22 -13.167   2.933  -6.329
  192   1HG1  VAL  22          1HG1      VAL  22 -10.845   2.954  -7.329
  193   2HG1  VAL  22          2HG1      VAL  22 -11.288   4.440  -8.170
  194   3HG1  VAL  22          3HG1      VAL  22 -12.148   2.940  -8.517
  195   1HG2  VAL  22          1HG2      VAL  22 -12.544   5.265  -5.039
  196   2HG2  VAL  22          2HG2      VAL  22 -10.995   4.864  -5.778
  197   3HG2  VAL  22          3HG2      VAL  22 -11.778   3.714  -4.695
  198    H    ARG  23           H        ARG  23 -15.102   2.686  -7.253
  199    HA   ARG  23           HA       ARG  23 -15.210   2.042  -9.978
  200   1HB   ARG  23          2HB       ARG  23 -16.991   1.661  -7.592
  201   2HB   ARG  23          1HB       ARG  23 -17.566   1.127  -9.172
  202   1HG   ARG  23          2HG       ARG  23 -16.111  -0.614  -9.245
  203   2HG   ARG  23          1HG       ARG  23 -14.786   0.351  -8.593
  204   1HD   ARG  23          2HD       ARG  23 -15.572  -1.537  -7.073
  205   2HD   ARG  23          1HD       ARG  23 -15.619   0.071  -6.324
  206    HE   ARG  23           HE       ARG  23 -18.095  -0.025  -7.390
  207   1HH1  ARG  23          1HH1      ARG  23 -18.871  -2.563  -7.742
  208   2HH1  ARG  23          2HH1      ARG  23 -19.111  -3.288  -6.188
  209   1HH2  ARG  23          1HH2      ARG  23 -17.278  -0.885  -4.489
  210   2HH2  ARG  23          2HH2      ARG  23 -18.209  -2.339  -4.346
  211    H    LYS  24           H        LYS  24 -16.971   4.535  -8.231
  212    HA   LYS  24           HA       LYS  24 -18.874   5.024 -10.416
  213   1HB   LYS  24          2HB       LYS  24 -19.229   5.307  -7.896
  214   2HB   LYS  24          1HB       LYS  24 -18.222   6.750  -8.016
  215   1HG   LYS  24          2HG       LYS  24 -19.791   7.558  -9.844
  216   2HG   LYS  24          1HG       LYS  24 -20.861   6.227  -9.401
  217   1HD   LYS  24          2HD       LYS  24 -20.978   8.698  -8.259
  218   2HD   LYS  24          1HD       LYS  24 -21.505   7.221  -7.452
  219   1HE   LYS  24          2HE       LYS  24 -18.867   7.113  -6.860
  220   2HE   LYS  24          1HE       LYS  24 -19.080   8.873  -6.959
  221   1HZ   LYS  24          1HZ       LYS  24 -19.675   8.234  -4.766
  222   2HZ   LYS  24          2HZ       LYS  24 -20.646   6.955  -5.322
  223   3HZ   LYS  24          3HZ       LYS  24 -21.125   8.564  -5.582
  224    H    VAL  25           H        VAL  25 -16.128   6.804  -8.949
  225    HA   VAL  25           HA       VAL  25 -16.131   8.993 -10.786
  226    HB   VAL  25           HB       VAL  25 -13.931   7.671  -9.166
  227   1HG1  VAL  25          1HG1      VAL  25 -13.905  10.554  -9.984
  228   2HG1  VAL  25          2HG1      VAL  25 -13.380   9.340 -11.151
  229   3HG1  VAL  25          3HG1      VAL  25 -12.553   9.489  -9.600
  230   1HG2  VAL  25          1HG2      VAL  25 -14.463   9.333  -7.488
  231   2HG2  VAL  25          2HG2      VAL  25 -15.965   8.526  -7.937
  232   3HG2  VAL  25          3HG2      VAL  25 -15.603  10.131  -8.572
  233    H    ALA  26           H        ALA  26 -15.083   5.702 -11.137
  234    HA   ALA  26           HA       ALA  26 -13.180   6.182 -13.301
  235   1HB   ALA  26          1HB       ALA  26 -14.409   3.922 -11.817
  236   2HB   ALA  26          2HB       ALA  26 -12.724   4.183 -12.271
  237   3HB   ALA  26          3HB       ALA  26 -13.870   3.556 -13.456
  238    H    GLU  27           H        GLU  27 -16.637   5.672 -13.039
  239    HA   GLU  27           HA       GLU  27 -17.031   4.933 -15.840
  240   1HB   GLU  27          2HB       GLU  27 -18.464   4.960 -13.401
  241   2HB   GLU  27          1HB       GLU  27 -19.350   6.021 -14.496
  242   1HG   GLU  27          2HG       GLU  27 -19.389   4.253 -16.204
  243   2HG   GLU  27          1HG       GLU  27 -18.471   3.190 -15.137
  244    H    GLU  28           H        GLU  28 -17.394   7.904 -13.897
  245    HA   GLU  28           HA       GLU  28 -18.439   9.523 -16.053
  246   1HB   GLU  28          2HB       GLU  28 -17.148  11.168 -14.186
  247   2HB   GLU  28          1HB       GLU  28 -18.840  10.667 -14.139
  248   1HG   GLU  28          2HG       GLU  28 -18.264   8.699 -12.819
  249   2HG   GLU  28          1HG       GLU  28 -16.547   9.086 -12.941
  250    H    ASN  29           H        ASN  29 -15.196   8.674 -14.966
  251    HA   ASN  29           HA       ASN  29 -13.872  10.734 -16.583
  252   1HB   ASN  29          2HB       ASN  29 -13.144   8.470 -14.766
  253   2HB   ASN  29          1HB       ASN  29 -11.907   9.069 -15.873
  254   1HD2  ASN  29          1HD2      ASN  29 -12.026   9.386 -12.887
  255   2HD2  ASN  29          2HD2      ASN  29 -12.001  11.061 -12.608
  256    H    GLY  30           H        GLY  30 -15.016   7.482 -17.049
  257   1HA   GLY  30          2HA       GLY  30 -15.155   6.295 -19.097
  258   2HA   GLY  30          1HA       GLY  30 -14.202   7.568 -19.862
  259    H    ARG  31           H        ARG  31 -13.608   5.296 -17.155
  260    HA   ARG  31           HA       ARG  31 -11.456   3.958 -18.622
  261   1HB   ARG  31          2HB       ARG  31  -9.686   4.802 -17.076
  262   2HB   ARG  31          1HB       ARG  31 -10.409   6.097 -18.030
  263   1HG   ARG  31          2HG       ARG  31 -11.745   6.839 -16.196
  264   2HG   ARG  31          1HG       ARG  31 -11.401   5.381 -15.266
  265   1HD   ARG  31          2HD       ARG  31  -9.974   7.054 -14.327
  266   2HD   ARG  31          1HD       ARG  31  -8.914   6.121 -15.401
  267    HE   ARG  31           HE       ARG  31  -9.599   7.922 -17.166
  268   1HH1  ARG  31          1HH1      ARG  31  -8.139   8.308 -14.179
  269   2HH1  ARG  31          2HH1      ARG  31  -8.289  10.033 -14.127
  270   1HH2  ARG  31          1HH2      ARG  31 -10.316  10.208 -16.934
  271   2HH2  ARG  31          2HH2      ARG  31  -9.522  11.108 -15.686
  272    H    SER  32           H        SER  32 -10.217   2.484 -16.958
  273    HA   SER  32           HA       SER  32 -12.243   1.053 -15.389
  274   1HB   SER  32          2HB       SER  32 -10.544  -0.626 -15.276
  275   2HB   SER  32          1HB       SER  32 -10.368   0.110 -16.866
  276    HG   SER  32           HG       SER  32  -8.466  -0.167 -15.256
  277    H    VAL  33           H        VAL  33 -11.085   0.161 -13.162
  278    HA   VAL  33           HA       VAL  33 -10.979   2.496 -11.414
  279    HB   VAL  33           HB       VAL  33 -10.617  -0.492 -11.032
  280   1HG1  VAL  33          1HG1      VAL  33 -11.360   0.775  -8.610
  281   2HG1  VAL  33          2HG1      VAL  33  -9.997   1.691  -9.252
  282   3HG1  VAL  33          3HG1      VAL  33  -9.838  -0.041  -8.968
  283   1HG2  VAL  33          1HG2      VAL  33 -12.902   1.423 -10.455
  284   2HG2  VAL  33          2HG2      VAL  33 -12.888  -0.287 -10.021
  285   3HG2  VAL  33          3HG2      VAL  33 -12.868   0.193 -11.718
  286    H    ASN  34           H        ASN  34  -8.648  -0.075 -12.313
  287    HA   ASN  34           HA       ASN  34  -6.429   0.773 -10.807
  288   1HB   ASN  34          2HB       ASN  34  -7.004  -1.158 -12.645
  289   2HB   ASN  34          1HB       ASN  34  -5.929  -0.124 -13.587
  290   1HD2  ASN  34          1HD2      ASN  34  -4.770  -2.487 -13.135
  291   2HD2  ASN  34          2HD2      ASN  34  -3.657  -2.440 -11.853
  292    H    SER  35           H        SER  35  -7.590   1.963 -13.954
  293    HA   SER  35           HA       SER  35  -5.354   3.694 -14.500
  294   1HB   SER  35          2HB       SER  35  -8.243   3.996 -15.364
  295   2HB   SER  35          1HB       SER  35  -6.808   4.537 -16.231
  296    HG   SER  35           HG       SER  35  -7.443   2.602 -17.119
  297    H    GLU  36           H        GLU  36  -8.339   4.090 -12.646
  298    HA   GLU  36           HA       GLU  36  -8.155   6.970 -12.366
  299   1HB   GLU  36          2HB       GLU  36 -10.145   5.330 -12.092
  300   2HB   GLU  36          1HB       GLU  36  -9.505   5.042 -10.473
  301   1HG   GLU  36          2HG       GLU  36 -11.283   6.882 -10.689
  302   2HG   GLU  36          1HG       GLU  36  -9.802   7.315  -9.836
  303    H    ILE  37           H        ILE  37  -7.160   4.207 -10.339
  304    HA   ILE  37           HA       ILE  37  -6.228   5.774  -8.110
  305    HB   ILE  37           HB       ILE  37  -5.367   3.037  -9.102
  306   1HG1  ILE  37          2HG1      ILE  37  -7.909   4.034  -8.104
  307   2HG1  ILE  37          1HG1      ILE  37  -7.513   2.434  -8.732
  308   1HG2  ILE  37          1HG2      ILE  37  -5.086   4.550  -6.526
  309   2HG2  ILE  37          2HG2      ILE  37  -3.914   3.520  -7.349
  310   3HG2  ILE  37          3HG2      ILE  37  -5.261   2.795  -6.472
  311   1HD1  ILE  37          1HD1      ILE  37  -6.645   3.236  -5.964
  312   2HD1  ILE  37          2HD1      ILE  37  -6.891   1.617  -6.621
  313   3HD1  ILE  37          3HD1      ILE  37  -8.279   2.639  -6.248
  314    H    TYR  38           H        TYR  38  -4.590   4.445 -10.991
  315    HA   TYR  38           HA       TYR  38  -1.933   5.266 -10.265
  316   1HB   TYR  38          2HB       TYR  38  -2.581   3.571 -11.980
  317   2HB   TYR  38          1HB       TYR  38  -3.210   4.872 -12.992
  318    HD1  TYR  38           HD1      TYR  38  -0.125   3.565 -11.365
  319    HD2  TYR  38           HD2      TYR  38  -1.764   6.210 -14.326
  320    HE1  TYR  38           HE1      TYR  38   2.151   3.972 -12.262
  321    HE2  TYR  38           HE2      TYR  38   0.511   6.616 -15.223
  322    HH   TYR  38           HH       TYR  38   2.660   5.791 -15.224
  323    H    GLN  39           H        GLN  39  -4.506   6.845 -12.168
  324    HA   GLN  39           HA       GLN  39  -2.987   9.123 -13.008
  325   1HB   GLN  39          2HB       GLN  39  -5.894   8.445 -12.601
  326   2HB   GLN  39          1HB       GLN  39  -5.427  10.075 -13.086
  327   1HG   GLN  39          2HG       GLN  39  -4.976   7.482 -14.565
  328   2HG   GLN  39          1HG       GLN  39  -5.791   8.939 -15.135
  329   1HE2  GLN  39          1HE2      GLN  39  -2.788   7.295 -15.117
  330   2HE2  GLN  39          2HE2      GLN  39  -1.822   8.573 -15.679
  331    H    ARG  40           H        ARG  40  -5.068   8.583 -10.151
  332    HA   ARG  40           HA       ARG  40  -4.688  11.254  -9.079
  333   1HB   ARG  40          2HB       ARG  40  -5.547   8.646  -7.780
  334   2HB   ARG  40          1HB       ARG  40  -5.833  10.263  -7.134
  335   1HG   ARG  40          2HG       ARG  40  -6.788  10.334  -9.782
  336   2HG   ARG  40          1HG       ARG  40  -7.357   8.804  -9.116
  337   1HD   ARG  40          2HD       ARG  40  -8.345   9.966  -7.192
  338   2HD   ARG  40          1HD       ARG  40  -7.719  11.516  -7.790
  339    HE   ARG  40           HE       ARG  40  -9.347  10.005  -9.721
  340   1HH1  ARG  40          1HH1      ARG  40  -9.094  12.476  -7.331
  341   2HH1  ARG  40          2HH1      ARG  40 -10.557  13.272  -7.807
  342   1HH2  ARG  40          1HH2      ARG  40 -11.286  11.002 -10.325
  343   2HH2  ARG  40          2HH2      ARG  40 -11.797  12.437  -9.502
  344    H    VAL  41           H        VAL  41  -3.072   8.129  -8.655
  345    HA   VAL  41           HA       VAL  41  -1.497   8.849  -6.353
  346    HB   VAL  41           HB       VAL  41  -1.449   6.778  -8.529
  347   1HG1  VAL  41          1HG1      VAL  41   0.574   6.551  -6.363
  348   2HG1  VAL  41          2HG1      VAL  41   0.930   7.708  -7.646
  349   3HG1  VAL  41          3HG1      VAL  41   0.656   6.010  -8.039
  350   1HG2  VAL  41          1HG2      VAL  41  -2.906   6.136  -6.831
  351   2HG2  VAL  41          2HG2      VAL  41  -1.956   6.931  -5.576
  352   3HG2  VAL  41          3HG2      VAL  41  -1.406   5.404  -6.263
  353    H    MET  42           H        MET  42  -1.022   9.227  -9.844
  354    HA   MET  42           HA       MET  42   1.761  10.090  -9.603
  355   1HB   MET  42          2HB       MET  42  -0.346   9.815 -11.712
  356   2HB   MET  42          1HB       MET  42   1.049  10.832 -12.066
  357   1HG   MET  42          2HG       MET  42   1.189   7.954 -11.121
  358   2HG   MET  42          1HG       MET  42   1.423   8.488 -12.786
  359   1HE   MET  42          1HE       MET  42   3.627   7.297 -12.904
  360   2HE   MET  42          2HE       MET  42   5.043   8.340 -12.798
  361   3HE   MET  42          3HE       MET  42   3.646   8.855 -13.740
  362    H    GLU  43           H        GLU  43  -1.354  11.605  -9.351
  363    HA   GLU  43           HA       GLU  43  -0.502  14.302 -10.049
  364   1HB   GLU  43          2HB       GLU  43  -2.802  13.754 -10.286
  365   2HB   GLU  43          1HB       GLU  43  -2.875  13.023  -8.683
  366   1HG   GLU  43          2HG       GLU  43  -1.992  15.731  -8.393
  367   2HG   GLU  43          1HG       GLU  43  -3.441  15.723  -9.401
  368    H    SER  44           H        SER  44  -1.143  12.602  -6.960
  369    HA   SER  44           HA       SER  44  -0.398  14.829  -5.279
  370   1HB   SER  44          2HB       SER  44  -0.679  13.225  -3.535
  371   2HB   SER  44          1HB       SER  44  -1.806  12.728  -4.794
  372    HG   SER  44           HG       SER  44  -0.337  11.178  -5.452
  373    H    PHE  45           H        PHE  45   1.440  12.535  -7.093
  374    HA   PHE  45           HA       PHE  45   3.835  12.622  -5.409
  375   1HB   PHE  45          2HB       PHE  45   2.985  11.509  -8.065
  376   2HB   PHE  45          1HB       PHE  45   4.708  11.597  -7.695
  377    HD1  PHE  45           HD1      PHE  45   2.592  11.324  -4.803
  378    HD2  PHE  45           HD2      PHE  45   4.578   9.032  -7.845
  379    HE1  PHE  45           HE1      PHE  45   2.397   9.290  -3.398
  380    HE2  PHE  45           HE2      PHE  45   4.383   6.998  -6.440
  381    HZ   PHE  45           HZ       PHE  45   3.292   7.127  -4.216
  382    H    LYS  46           H        LYS  46   2.553  14.409  -8.158
  383    HA   LYS  46           HA       LYS  46   5.045  15.674  -8.932
  384   1HB   LYS  46          2HB       LYS  46   2.302  15.537  -9.732
  385   2HB   LYS  46          1HB       LYS  46   2.735  17.240  -9.579
  386   1HG   LYS  46          2HG       LYS  46   4.233  17.154 -11.306
  387   2HG   LYS  46          1HG       LYS  46   4.742  15.512 -10.917
  388   1HD   LYS  46          2HD       LYS  46   2.084  15.206 -11.678
  389   2HD   LYS  46          1HD       LYS  46   2.701  16.418 -12.801
  390   1HE   LYS  46          2HE       LYS  46   4.439  14.040 -12.278
  391   2HE   LYS  46          1HE       LYS  46   3.006  13.807 -13.299
  392   1HZ   LYS  46          1HZ       LYS  46   4.605  16.214 -13.737
  393   2HZ   LYS  46          2HZ       LYS  46   3.747  15.265 -14.855
  394   3HZ   LYS  46          3HZ       LYS  46   5.259  14.746 -14.281
  395    H    LYS  47           H        LYS  47   2.489  16.424  -6.611
  396    HA   LYS  47           HA       LYS  47   3.233  19.169  -6.125
  397   1HB   LYS  47          2HB       LYS  47   1.912  17.171  -4.265
  398   2HB   LYS  47          1HB       LYS  47   1.725  18.924  -4.244
  399   1HG   LYS  47          2HG       LYS  47   0.807  18.743  -6.607
  400   2HG   LYS  47          1HG       LYS  47   0.764  16.995  -6.369
  401   1HD   LYS  47          2HD       LYS  47  -0.424  18.135  -4.069
  402   2HD   LYS  47          1HD       LYS  47  -1.113  18.984  -5.453
  403   1HE   LYS  47          2HE       LYS  47  -2.295  17.153  -6.105
  404   2HE   LYS  47          1HE       LYS  47  -0.899  16.080  -5.880
  405   1HZ   LYS  47          1HZ       LYS  47  -2.473  15.505  -4.219
  406   2HZ   LYS  47          2HZ       LYS  47  -2.730  17.129  -3.792
  407   3HZ   LYS  47          3HZ       LYS  47  -1.248  16.377  -3.435
  408    H    GLU  48           H        GLU  48   4.434  16.085  -4.946
  409    HA   GLU  48           HA       GLU  48   5.930  17.276  -2.713
  410   1HB   GLU  48          2HB       GLU  48   5.875  14.530  -4.006
  411   2HB   GLU  48          1HB       GLU  48   6.736  14.910  -2.515
  412   1HG   GLU  48          2HG       GLU  48   4.551  15.705  -1.544
  413   2HG   GLU  48          1HG       GLU  48   3.749  15.089  -2.990
  414    H    GLY  49           H        GLY  49   6.522  16.332  -6.054
  415   1HA   GLY  49          2HA       GLY  49   8.340  17.234  -7.361
  416   2HA   GLY  49          1HA       GLY  49   9.214  17.566  -5.865
  417    H    ARG  50           H        ARG  50   7.704  14.476  -6.103
  418    HA   ARG  50           HA       ARG  50  10.342  13.161  -6.071
  419   1HB   ARG  50          2HB       ARG  50   7.535  12.009  -6.028
  420   2HB   ARG  50          1HB       ARG  50   9.014  11.212  -5.487
  421   1HG   ARG  50          2HG       ARG  50   9.263  13.202  -3.858
  422   2HG   ARG  50          1HG       ARG  50   7.569  13.537  -4.219
  423   1HD   ARG  50          2HD       ARG  50   6.904  11.328  -3.439
  424   2HD   ARG  50          1HD       ARG  50   8.602  10.861  -3.211
  425    HE   ARG  50           HE       ARG  50   8.020  13.313  -1.800
  426   1HH1  ARG  50          1HH1      ARG  50   8.679  12.964   0.400
  427   2HH1  ARG  50          2HH1      ARG  50   8.121  11.526   1.188
  428   1HH2  ARG  50          1HH2      ARG  50   6.832  10.122  -1.709
  429   2HH2  ARG  50          2HH2      ARG  50   7.075   9.918  -0.006
  430    H    ILE  51           H        ILE  51   8.210  14.178  -8.471
  431    HA   ILE  51           HA       ILE  51   9.290  12.128 -10.375
  432    HB   ILE  51           HB       ILE  51   6.532  13.393 -10.334
  433   1HG1  ILE  51          2HG1      ILE  51   7.678  10.994  -9.040
  434   2HG1  ILE  51          1HG1      ILE  51   6.223  11.903  -8.634
  435   1HG2  ILE  51          1HG2      ILE  51   7.880  11.329 -12.078
  436   2HG2  ILE  51          2HG2      ILE  51   7.042  12.799 -12.574
  437   3HG2  ILE  51          3HG2      ILE  51   6.124  11.427 -11.952
  438   1HD1  ILE  51          1HD1      ILE  51   6.242   9.415  -9.815
  439   2HD1  ILE  51          2HD1      ILE  51   6.045  10.484 -11.204
  440   3HD1  ILE  51          3HD1      ILE  51   4.891  10.547  -9.872
  441    H    GLY  52           H        GLY  52   8.348  15.458  -9.757
  442   1HA   GLY  52          2HA       GLY  52   8.827  17.437 -10.919
  443   2HA   GLY  52          1HA       GLY  52  10.164  16.552 -11.656
  444    H    ALA  53           H        ALA  53   9.898  17.195 -13.796
  445    HA   ALA  53           HA       ALA  53   8.196  17.835 -15.589
  446   1HB   ALA  53          1HB       ALA  53   9.777  15.330 -15.443
  447   2HB   ALA  53          2HB       ALA  53   9.825  16.617 -16.647
  448   3HB   ALA  53          3HB       ALA  53   8.565  15.385 -16.724
  449   1H    MET   1          1H        MET   1   3.475 -10.420   1.409
  450   2H    MET   1          2H        MET   1   2.904 -11.726   2.334
  451   3H    MET   1          3H        MET   1   4.403 -11.832   1.544
  452    HA   MET   1           HA       MET   1   4.541  -9.570   3.158
  453   1HB   MET   1          1HB       MET   1   3.863 -10.502   5.316
  454   2HB   MET   1          2HB       MET   1   2.501 -10.589   4.198
  455   1HG   MET   1          1HG       MET   1   2.393 -12.789   4.691
  456   2HG   MET   1          2HG       MET   1   3.879 -12.972   3.758
  457   1HE   MET   1          1HE       MET   1   3.390 -14.989   5.296
  458   2HE   MET   1          2HE       MET   1   5.150 -15.050   5.350
  459   3HE   MET   1          3HE       MET   1   4.224 -15.219   6.839
  460    H    LYS   2           H        LYS   2   4.975 -12.844   4.413
  461    HA   LYS   2           HA       LYS   2   7.661 -12.670   5.104
  462   1HB   LYS   2          1HB       LYS   2   6.379 -14.561   5.757
  463   2HB   LYS   2          2HB       LYS   2   5.931 -14.931   4.091
  464   1HG   LYS   2          1HG       LYS   2   8.732 -15.123   5.241
  465   2HG   LYS   2          2HG       LYS   2   7.666 -16.489   4.907
  466   1HD   LYS   2          1HD       LYS   2   8.221 -16.481   2.723
  467   2HD   LYS   2          2HD       LYS   2   7.884 -14.755   2.588
  468   1HE   LYS   2          1HE       LYS   2  10.195 -14.550   3.905
  469   2HE   LYS   2          2HE       LYS   2  10.479 -16.134   3.159
  470   1HZ   LYS   2          1HZ       LYS   2   9.220 -14.364   1.335
  471   2HZ   LYS   2          2HZ       LYS   2  10.658 -13.674   1.918
  472   3HZ   LYS   2          3HZ       LYS   2  10.687 -15.197   1.168
  473    H    GLY   3           H        GLY   3   6.482 -12.287   1.992
  474   1HA   GLY   3          1HA       GLY   3   9.183 -12.493   0.858
  475   2HA   GLY   3          2HA       GLY   3   8.011 -13.619   0.172
  476    H    MET   4           H        MET   4   9.123 -11.734  -1.497
  477    HA   MET   4           HA       MET   4   8.604  -9.476  -2.420
  478   1HB   MET   4          1HB       MET   4   6.565 -11.518  -3.355
  479   2HB   MET   4          2HB       MET   4   7.242 -10.190  -4.298
  480   1HG   MET   4          1HG       MET   4   8.691 -11.794  -5.032
  481   2HG   MET   4          2HG       MET   4   9.524 -11.446  -3.518
  482   1HE   MET   4          1HE       MET   4   9.853 -12.754  -1.733
  483   2HE   MET   4          2HE       MET   4   8.200 -12.758  -1.124
  484   3HE   MET   4          3HE       MET   4   9.081 -14.277  -1.268
  485    H    SER   5           H        SER   5   7.285  -9.657   0.211
  486    HA   SER   5           HA       SER   5   4.470  -9.178   0.064
  487   1HB   SER   5          1HB       SER   5   5.128  -7.901   2.281
  488   2HB   SER   5          2HB       SER   5   5.329  -9.647   2.183
  489    HG   SER   5           HG       SER   5   7.223  -7.604   2.175
  490    H    LYS   6           H        LYS   6   5.084  -7.761  -2.088
  491    HA   LYS   6           HA       LYS   6   4.525  -4.970  -1.306
  492   1HB   LYS   6          1HB       LYS   6   6.795  -5.271  -3.196
  493   2HB   LYS   6          2HB       LYS   6   6.566  -4.102  -1.895
  494   1HG   LYS   6          1HG       LYS   6   7.794  -5.345  -0.475
  495   2HG   LYS   6          2HG       LYS   6   6.823  -6.778  -0.817
  496   1HD   LYS   6          1HD       LYS   6   8.148  -7.054  -2.954
  497   2HD   LYS   6          2HD       LYS   6   9.211  -5.768  -2.383
  498   1HE   LYS   6          1HE       LYS   6   9.388  -8.520  -1.745
  499   2HE   LYS   6          2HE       LYS   6  10.298  -7.194  -0.991
  500   1HZ   LYS   6          1HZ       LYS   6   8.078  -6.805   0.261
  501   2HZ   LYS   6          2HZ       LYS   6   7.766  -8.425  -0.131
  502   3HZ   LYS   6          3HZ       LYS   6   9.133  -8.025   0.796
  503    H    MET   7           H        MET   7   6.019  -5.920  -4.345
  504    HA   MET   7           HA       MET   7   4.338  -4.796  -6.165
  505   1HB   MET   7          1HB       MET   7   6.306  -6.721  -6.173
  506   2HB   MET   7          2HB       MET   7   4.919  -7.621  -6.787
  507   1HG   MET   7          1HG       MET   7   4.578  -6.043  -8.568
  508   2HG   MET   7          2HG       MET   7   5.746  -4.919  -7.873
  509   1HE   MET   7          1HE       MET   7   5.775  -5.307 -10.510
  510   2HE   MET   7          2HE       MET   7   7.199  -6.094 -11.205
  511   3HE   MET   7          3HE       MET   7   5.691  -6.988 -11.033
  512    HA   PRO   8           HA       PRO   8   0.585  -6.953  -4.659
  513   1HB   PRO   8          1HB       PRO   8  -1.097  -4.853  -5.160
  514   2HB   PRO   8          2HB       PRO   8  -0.156  -5.002  -3.662
  515   1HG   PRO   8          1HG       PRO   8   0.372  -3.336  -6.069
  516   2HG   PRO   8          2HG       PRO   8   0.622  -2.959  -4.357
  517   1HD   PRO   8          1HD       PRO   8   2.631  -3.694  -6.055
  518   2HD   PRO   8          2HD       PRO   8   2.671  -3.970  -4.299
  519    H    GLN   9           H        GLN   9  -1.224  -7.734  -5.943
  520    HA   GLN   9           HA       GLN   9  -0.670  -8.052  -8.756
  521   1HB   GLN   9          1HB       GLN   9  -2.709  -8.832  -6.747
  522   2HB   GLN   9          2HB       GLN   9  -3.259  -8.827  -8.423
  523   1HG   GLN   9          1HG       GLN   9  -0.718 -10.020  -8.494
  524   2HG   GLN   9          2HG       GLN   9  -1.512 -10.715  -7.080
  525   1HE2  GLN   9          1HE2      GLN   9  -3.337 -12.898  -9.141
  526   2HE2  GLN   9          2HE2      GLN   9  -2.454 -12.663  -7.711
  527    H    PHE  10           H        PHE  10  -1.539  -5.294  -7.313
  528    HA   PHE  10           HA       PHE  10  -3.631  -4.520  -9.301
  529   1HB   PHE  10          1HB       PHE  10  -3.803  -4.226  -6.739
  530   2HB   PHE  10          2HB       PHE  10  -2.619  -2.934  -6.935
  531    HD1  PHE  10           HD1      PHE  10  -5.946  -4.116  -8.159
  532    HD2  PHE  10           HD2      PHE  10  -3.286  -0.785  -7.640
  533    HE1  PHE  10           HE1      PHE  10  -7.750  -2.566  -8.865
  534    HE2  PHE  10           HE2      PHE  10  -5.089   0.766  -8.345
  535    HZ   PHE  10           HZ       PHE  10  -7.321  -0.126  -8.958
  536    H    LEU  11           H        LEU  11  -0.490  -3.444  -7.972
  537    HA   LEU  11           HA       LEU  11  -0.194  -1.254  -9.861
  538   1HB   LEU  11          1HB       LEU  11   1.828  -2.742  -8.153
  539   2HB   LEU  11          2HB       LEU  11   2.046  -1.138  -8.854
  540    HG   LEU  11           HG       LEU  11  -0.182  -1.841  -6.926
  541   1HD1  LEU  11          1HD1      LEU  11   2.462  -1.743  -6.253
  542   2HD1  LEU  11          2HD1      LEU  11   2.010  -0.047  -6.072
  543   3HD1  LEU  11          3HD1      LEU  11   1.152  -1.290  -5.161
  544   1HD2  LEU  11          1HD2      LEU  11  -0.284   0.145  -8.636
  545   2HD2  LEU  11          2HD2      LEU  11  -0.707   0.446  -6.950
  546   3HD2  LEU  11          3HD2      LEU  11   0.886   0.903  -7.555
  547    H    ASN  12           H        ASN  12   0.265  -4.657 -10.058
  548    HA   ASN  12           HA       ASN  12   2.441  -5.096 -11.715
  549   1HB   ASN  12          1HB       ASN  12   0.290  -6.506 -10.854
  550   2HB   ASN  12          2HB       ASN  12  -0.133  -6.323 -12.557
  551   1HD2  ASN  12          1HD2      ASN  12   2.054  -9.370 -12.108
  552   2HD2  ASN  12          2HD2      ASN  12   0.597  -8.872 -11.393
  553    H    ARG  13           H        ARG  13  -0.485  -3.337 -12.486
  554    HA   ARG  13           HA       ARG  13   0.071  -3.332 -15.389
  555   1HB   ARG  13          1HB       ARG  13  -2.128  -2.858 -13.574
  556   2HB   ARG  13          2HB       ARG  13  -1.955  -1.488 -14.672
  557   1HG   ARG  13          1HG       ARG  13  -1.610  -3.601 -16.384
  558   2HG   ARG  13          2HG       ARG  13  -2.783  -4.261 -15.243
  559   1HD   ARG  13          1HD       ARG  13  -4.295  -2.388 -15.626
  560   2HD   ARG  13          2HD       ARG  13  -3.091  -1.586 -16.655
  561    HE   ARG  13           HE       ARG  13  -4.037  -4.322 -17.377
  562   1HH1  ARG  13          1HH1      ARG  13  -6.022  -2.301 -18.214
  563   2HH1  ARG  13          2HH1      ARG  13  -5.457  -1.830 -19.782
  564   1HH2  ARG  13          1HH2      ARG  13  -2.281  -3.141 -19.324
  565   2HH2  ARG  13          2HH2      ARG  13  -3.339  -2.305 -20.410
  566    H    TRP  14           H        TRP  14   1.290  -1.693 -12.764
  567    HA   TRP  14           HA       TRP  14   1.462   0.956 -14.102
  568   1HB   TRP  14          1HB       TRP  14   2.176  -0.170 -11.386
  569   2HB   TRP  14          2HB       TRP  14   2.614   1.470 -11.862
  570    HD1  TRP  14           HD1      TRP  14  -0.605   0.294 -13.326
  571    HE1  TRP  14           HE1      TRP  14  -2.588   1.420 -12.122
  572    HE3  TRP  14           HE3      TRP  14   1.838   2.371  -9.351
  573    HZ2  TRP  14           HZ2      TRP  14  -3.074   2.994  -9.784
  574    HZ3  TRP  14           HZ3      TRP  14   0.593   3.678  -7.653
  575    HH2  TRP  14           HH2      TRP  14  -1.858   3.991  -7.864
  576    HA   PRO  15           HA       PRO  15   5.512   0.155 -15.618
  577   1HB   PRO  15          1HB       PRO  15   6.476   2.715 -15.718
  578   2HB   PRO  15          2HB       PRO  15   5.279   2.089 -16.868
  579   1HG   PRO  15          1HG       PRO  15   4.886   3.822 -14.483
  580   2HG   PRO  15          2HG       PRO  15   4.081   3.870 -16.058
  581   1HD   PRO  15          1HD       PRO  15   2.957   2.793 -13.812
  582   2HD   PRO  15          2HD       PRO  15   2.541   2.290 -15.464
  583    H    ARG  16           H        ARG  16   7.512  -0.308 -14.690
  584    HA   ARG  16           HA       ARG  16   8.008  -0.386 -11.975
  585   1HB   ARG  16          1HB       ARG  16   9.343  -1.225 -14.036
  586   2HB   ARG  16          2HB       ARG  16  10.160   0.336 -13.967
  587   1HG   ARG  16          1HG       ARG  16  11.086  -0.100 -11.847
  588   2HG   ARG  16          2HG       ARG  16   9.925  -1.384 -11.504
  589   1HD   ARG  16          1HD       ARG  16  11.138  -2.340 -13.782
  590   2HD   ARG  16          2HD       ARG  16  12.485  -1.529 -12.956
  591    HE   ARG  16           HE       ARG  16  11.314  -3.964 -12.073
  592   1HH1  ARG  16          1HH1      ARG  16  11.206  -0.892 -10.656
  593   2HH1  ARG  16          2HH1      ARG  16  11.908  -1.383  -9.150
  594   1HH2  ARG  16          1HH2      ARG  16  12.640  -4.594 -10.235
  595   2HH2  ARG  16          2HH2      ARG  16  12.720  -3.479  -8.912
  596    H    GLU  17           H        GLU  17   8.291   2.419 -14.089
  597    HA   GLU  17           HA       GLU  17   9.872   4.148 -12.513
  598   1HB   GLU  17          1HB       GLU  17   7.613   4.430 -14.474
  599   2HB   GLU  17          2HB       GLU  17   8.212   5.871 -13.649
  600   1HG   GLU  17          1HG       GLU  17   9.669   5.889 -15.424
  601   2HG   GLU  17          2HG       GLU  17  10.569   4.795 -14.374
  602    H    VAL  18           H        VAL  18   6.327   3.640 -12.401
  603    HA   VAL  18           HA       VAL  18   5.930   5.458 -10.170
  604    HB   VAL  18           HB       VAL  18   4.005   3.267 -10.743
  605   1HG1  VAL  18          1HG1      VAL  18   3.989   5.889  -9.690
  606   2HG1  VAL  18          2HG1      VAL  18   3.110   5.973 -11.217
  607   3HG1  VAL  18          3HG1      VAL  18   2.596   4.841  -9.966
  608   1HG2  VAL  18          1HG2      VAL  18   5.405   4.281 -12.898
  609   2HG2  VAL  18          2HG2      VAL  18   3.781   3.598 -12.978
  610   3HG2  VAL  18          3HG2      VAL  18   3.998   5.341 -12.827
  611    H    LEU  19           H        LEU  19   5.137   1.978 -10.224
  612    HA   LEU  19           HA       LEU  19   4.933   1.216  -7.686
  613   1HB   LEU  19          1HB       LEU  19   6.560   0.128  -9.943
  614   2HB   LEU  19          2HB       LEU  19   6.738  -0.648  -8.370
  615    HG   LEU  19           HG       LEU  19   4.054  -0.477  -8.450
  616   1HD1  LEU  19          1HD1      LEU  19   5.038  -0.306 -11.273
  617   2HD1  LEU  19          2HD1      LEU  19   3.613  -1.292 -10.938
  618   3HD1  LEU  19          3HD1      LEU  19   3.611   0.426 -10.539
  619   1HD2  LEU  19          1HD2      LEU  19   5.512  -2.511  -8.155
  620   2HD2  LEU  19          2HD2      LEU  19   4.056  -2.814  -9.104
  621   3HD2  LEU  19          3HD2      LEU  19   5.613  -2.630  -9.912
  622    H    ASP  20           H        ASP  20   8.252   1.588  -9.007
  623    HA   ASP  20           HA       ASP  20   9.731   1.385  -6.660
  624   1HB   ASP  20          1HB       ASP  20   9.966   2.990  -9.191
  625   2HB   ASP  20          2HB       ASP  20  11.178   3.195  -7.925
  626    H    LEU  21           H        LEU  21   8.091   4.304  -7.909
  627    HA   LEU  21           HA       LEU  21   8.971   6.091  -5.844
  628   1HB   LEU  21          1HB       LEU  21   7.393   6.102  -8.182
  629   2HB   LEU  21          2HB       LEU  21   6.331   6.672  -6.894
  630    HG   LEU  21           HG       LEU  21   9.071   7.792  -6.862
  631   1HD1  LEU  21          1HD1      LEU  21   8.590   7.740  -9.292
  632   2HD1  LEU  21          2HD1      LEU  21   7.065   8.576  -9.000
  633   3HD1  LEU  21          3HD1      LEU  21   8.594   9.389  -8.671
  634   1HD2  LEU  21          1HD2      LEU  21   6.254   8.885  -6.593
  635   2HD2  LEU  21          2HD2      LEU  21   7.398   8.571  -5.288
  636   3HD2  LEU  21          3HD2      LEU  21   7.708   9.872  -6.439
  637    H    VAL  22           H        VAL  22   6.069   4.034  -6.152
  638    HA   VAL  22           HA       VAL  22   4.814   4.930  -3.713
  639    HB   VAL  22           HB       VAL  22   4.594   2.350  -5.300
  640   1HG1  VAL  22          1HG1      VAL  22   2.869   3.612  -3.160
  641   2HG1  VAL  22          2HG1      VAL  22   2.240   2.412  -4.290
  642   3HG1  VAL  22          3HG1      VAL  22   3.549   1.985  -3.188
  643   1HG2  VAL  22          1HG2      VAL  22   3.249   5.051  -5.503
  644   2HG2  VAL  22          2HG2      VAL  22   4.096   4.160  -6.767
  645   3HG2  VAL  22          3HG2      VAL  22   2.528   3.597  -6.190
  646    H    ARG  23           H        ARG  23   6.514   1.852  -4.448
  647    HA   ARG  23           HA       ARG  23   6.590   0.764  -1.866
  648   1HB   ARG  23          1HB       ARG  23   8.346   0.686  -4.299
  649   2HB   ARG  23          2HB       ARG  23   8.892  -0.129  -2.833
  650   1HG   ARG  23          1HG       ARG  23   7.345  -1.779  -3.034
  651   2HG   ARG  23          2HG       ARG  23   6.073  -0.651  -3.506
  652   1HD   ARG  23          1HD       ARG  23   6.756  -2.302  -5.323
  653   2HD   ARG  23          2HD       ARG  23   6.888  -0.597  -5.797
  654    HE   ARG  23           HE       ARG  23   9.357  -0.998  -4.786
  655   1HH1  ARG  23          1HH1      ARG  23   8.492  -1.326  -7.781
  656   2HH1  ARG  23          2HH1      ARG  23   9.342  -2.784  -8.169
  657   1HH2  ARG  23          1HH2      ARG  23   9.995  -3.597  -4.862
  658   2HH2  ARG  23          2HH2      ARG  23  10.194  -4.069  -6.517
  659    H    LYS  24           H        LYS  24   8.480   3.413  -3.199
  660    HA   LYS  24           HA       LYS  24  10.409   3.438  -0.981
  661   1HB   LYS  24          1HB       LYS  24  10.774   4.111  -3.426
  662   2HB   LYS  24          2HB       LYS  24   9.848   5.567  -3.060
  663   1HG   LYS  24          1HG       LYS  24  11.464   5.975  -1.140
  664   2HG   LYS  24          2HG       LYS  24  12.457   4.681  -1.810
  665   1HD   LYS  24          1HD       LYS  24  12.702   7.298  -2.528
  666   2HD   LYS  24          2HD       LYS  24  13.152   5.951  -3.573
  667   1HE   LYS  24          1HE       LYS  24  10.510   6.078  -4.147
  668   2HE   LYS  24          2HE       LYS  24  10.816   7.783  -3.764
  669   1HZ   LYS  24          1HZ       LYS  24  12.928   6.561  -5.277
  670   2HZ   LYS  24          2HZ       LYS  24  11.449   6.574  -6.113
  671   3HZ   LYS  24          3HZ       LYS  24  12.113   8.027  -5.549
  672    H    VAL  25           H        VAL  25   7.761   5.576  -2.111
  673    HA   VAL  25           HA       VAL  25   7.884   7.430   0.061
  674    HB   VAL  25           HB       VAL  25   5.614   6.511  -1.734
  675   1HG1  VAL  25          1HG1      VAL  25   5.368   8.019   0.557
  676   2HG1  VAL  25          2HG1      VAL  25   5.595   9.258  -0.677
  677   3HG1  VAL  25          3HG1      VAL  25   4.273   8.101  -0.823
  678   1HG2  VAL  25          1HG2      VAL  25   7.999   8.082  -2.159
  679   2HG2  VAL  25          2HG2      VAL  25   6.766   7.612  -3.328
  680   3HG2  VAL  25          3HG2      VAL  25   6.573   9.092  -2.390
  681    H    ALA  26           H        ALA  26   6.659   4.187  -0.123
  682    HA   ALA  26           HA       ALA  26   4.788   4.405   2.108
  683   1HB   ALA  26          1HB       ALA  26   5.751   2.456   0.157
  684   2HB   ALA  26          2HB       ALA  26   5.522   1.735   1.750
  685   3HB   ALA  26          3HB       ALA  26   4.179   2.553   0.951
  686    H    GLU  27           H        GLU  27   8.211   3.762   1.733
  687    HA   GLU  27           HA       GLU  27   8.568   2.556   4.372
  688   1HB   GLU  27          1HB       GLU  27   9.998   2.906   1.955
  689   2HB   GLU  27          2HB       GLU  27  10.941   3.724   3.202
  690   1HG   GLU  27          1HG       GLU  27  10.886   1.700   4.597
  691   2HG   GLU  27          2HG       GLU  27   9.911   0.878   3.379
  692    H    GLU  28           H        GLU  28   9.088   5.782   2.937
  693    HA   GLU  28           HA       GLU  28  10.220   6.967   5.319
  694   1HB   GLU  28          1HB       GLU  28   9.019   8.962   3.759
  695   2HB   GLU  28          2HB       GLU  28  10.680   8.387   3.616
  696   1HG   GLU  28          1HG       GLU  28   9.999   6.695   1.996
  697   2HG   GLU  28          2HG       GLU  28   8.306   7.146   2.197
  698    H    ASN  29           H        ASN  29   6.936   6.481   4.139
  699    HA   ASN  29           HA       ASN  29   5.726   8.314   6.085
  700   1HB   ASN  29          1HB       ASN  29   4.874   6.421   3.928
  701   2HB   ASN  29          2HB       ASN  29   3.673   6.894   5.129
  702   1HD2  ASN  29          1HD2      ASN  29   3.871   9.387   2.234
  703   2HD2  ASN  29          2HD2      ASN  29   3.806   7.690   2.235
  704    H    GLY  30           H        GLY  30   6.691   4.973   6.000
  705   1HA   GLY  30          1HA       GLY  30   6.768   3.461   7.825
  706   2HA   GLY  30          2HA       GLY  30   5.886   4.640   8.797
  707    H    ARG  31           H        ARG  31   5.169   2.877   5.760
  708    HA   ARG  31           HA       ARG  31   2.949   1.432   7.010
  709   1HB   ARG  31          1HB       ARG  31   1.226   2.612   5.639
  710   2HB   ARG  31          2HB       ARG  31   2.018   3.692   6.786
  711   1HG   ARG  31          1HG       ARG  31   3.391   4.654   5.087
  712   2HG   ARG  31          2HG       ARG  31   2.969   3.388   3.932
  713   1HD   ARG  31          1HD       ARG  31   1.633   5.267   3.294
  714   2HD   ARG  31          2HD       ARG  31   0.524   4.226   4.211
  715    HE   ARG  31           HE       ARG  31   1.307   5.674   6.240
  716   1HH1  ARG  31          1HH1      ARG  31  -0.132   6.623   3.372
  717   2HH1  ARG  31          2HH1      ARG  31   0.111   8.322   3.601
  718   1HH2  ARG  31          1HH2      ARG  31   2.147   7.927   6.380
  719   2HH2  ARG  31          2HH2      ARG  31   1.401   9.060   5.304
  720    H    SER  32           H        SER  32   1.631   0.319   5.138
  721    HA   SER  32           HA       SER  32   3.577  -0.939   3.337
  722   1HB   SER  32          1HB       SER  32   1.790  -2.485   2.966
  723   2HB   SER  32          2HB       SER  32   1.654  -2.012   4.657
  724    HG   SER  32           HG       SER  32  -0.354  -1.733   3.878
  725    H    VAL  33           H        VAL  33   2.368  -1.392   1.005
  726    HA   VAL  33           HA       VAL  33   2.388   1.201  -0.335
  727    HB   VAL  33           HB       VAL  33   1.866  -1.659  -1.199
  728   1HG1  VAL  33          1HG1      VAL  33   1.920   0.926  -2.741
  729   2HG1  VAL  33          2HG1      VAL  33   2.435  -0.576  -3.509
  730   3HG1  VAL  33          3HG1      VAL  33   0.793  -0.423  -2.881
  731   1HG2  VAL  33          1HG2      VAL  33   4.250   0.205  -1.400
  732   2HG2  VAL  33          2HG2      VAL  33   4.146  -1.286  -0.464
  733   3HG2  VAL  33          3HG2      VAL  33   4.148  -1.350  -2.226
  734    H    ASN  34           H        ASN  34  -0.077  -1.356   0.151
  735    HA   ASN  34           HA       ASN  34  -2.250  -0.156  -1.173
  736   1HB   ASN  34          1HB       ASN  34  -1.776  -2.390   0.319
  737   2HB   ASN  34          2HB       ASN  34  -2.794  -1.470   1.429
  738   1HD2  ASN  34          1HD2      ASN  34  -5.187  -3.348  -0.641
  739   2HD2  ASN  34          2HD2      ASN  34  -4.078  -3.662   0.606
  740    H    SER  35           H        SER  35  -1.023   0.437   2.115
  741    HA   SER  35           HA       SER  35  -3.162   2.172   2.958
  742   1HB   SER  35          1HB       SER  35  -0.261   2.175   3.833
  743   2HB   SER  35          2HB       SER  35  -1.665   2.640   4.791
  744    HG   SER  35           HG       SER  35  -2.267   0.552   4.937
  745    H    GLU  36           H        GLU  36  -0.162   2.707   1.167
  746    HA   GLU  36           HA       GLU  36  -0.191   5.601   1.365
  747   1HB   GLU  36          1HB       GLU  36   1.709   3.926   0.806
  748   2HB   GLU  36          2HB       GLU  36   1.053   3.940  -0.832
  749   1HG   GLU  36          1HG       GLU  36   2.927   5.623  -0.335
  750   2HG   GLU  36          2HG       GLU  36   1.469   6.268  -1.091
  751    H    ILE  37           H        ILE  37  -1.336   3.264  -1.079
  752    HA   ILE  37           HA       ILE  37  -2.182   5.222  -3.011
  753    HB   ILE  37           HB       ILE  37  -3.188   2.409  -2.474
  754   1HG1  ILE  37          1HG1      ILE  37  -0.597   3.421  -3.318
  755   2HG1  ILE  37          2HG1      ILE  37  -1.078   1.762  -2.956
  756   1HG2  ILE  37          1HG2      ILE  37  -3.279   4.269  -4.851
  757   2HG2  ILE  37          2HG2      ILE  37  -3.422   2.522  -5.043
  758   3HG2  ILE  37          3HG2      ILE  37  -4.611   3.405  -4.086
  759   1HD1  ILE  37          1HD1      ILE  37  -2.307   2.006  -5.318
  760   2HD1  ILE  37          2HD1      ILE  37  -1.030   3.194  -5.576
  761   3HD1  ILE  37          3HD1      ILE  37  -0.615   1.521  -5.203
  762    H    TYR  38           H        TYR  38  -3.887   3.528  -0.372
  763    HA   TYR  38           HA       TYR  38  -6.496   4.595  -0.927
  764   1HB   TYR  38          1HB       TYR  38  -5.939   2.610   0.481
  765   2HB   TYR  38          2HB       TYR  38  -5.240   3.692   1.686
  766    HD1  TYR  38           HD1      TYR  38  -8.392   2.834  -0.103
  767    HD2  TYR  38           HD2      TYR  38  -6.610   4.868   3.236
  768    HE1  TYR  38           HE1      TYR  38 -10.642   3.208   0.870
  769    HE2  TYR  38           HE2      TYR  38  -8.860   5.241   4.209
  770    HH   TYR  38           HH       TYR  38 -11.058   4.482   4.099
  771    H    GLN  39           H        GLN  39  -3.840   5.702   1.183
  772    HA   GLN  39           HA       GLN  39  -5.234   7.890   2.399
  773   1HB   GLN  39          1HB       GLN  39  -2.368   7.133   1.859
  774   2HB   GLN  39          2HB       GLN  39  -2.746   8.684   2.610
  775   1HG   GLN  39          1HG       GLN  39  -3.334   5.911   3.648
  776   2HG   GLN  39          2HG       GLN  39  -2.442   7.211   4.440
  777   1HE2  GLN  39          1HE2      GLN  39  -6.425   6.970   4.956
  778   2HE2  GLN  39          2HE2      GLN  39  -5.529   5.753   4.183
  779    H    ARG  40           H        ARG  40  -3.186   7.716  -0.526
  780    HA   ARG  40           HA       ARG  40  -3.424  10.543  -1.143
  781   1HB   ARG  40          1HB       ARG  40  -2.706   8.142  -2.861
  782   2HB   ARG  40          2HB       ARG  40  -2.335   9.826  -3.235
  783   1HG   ARG  40          1HG       ARG  40  -1.375   9.411  -0.621
  784   2HG   ARG  40          2HG       ARG  40  -0.890   7.982  -1.534
  785   1HD   ARG  40          1HD       ARG  40   0.157   9.390  -3.250
  786   2HD   ARG  40          2HD       ARG  40  -0.385  10.852  -2.402
  787    HE   ARG  40           HE       ARG  40   1.162   8.961  -0.759
  788   1HH1  ARG  40          1HH1      ARG  40   1.040  11.800  -2.710
  789   2HH1  ARG  40          2HH1      ARG  40   2.543  12.429  -2.125
  790   1HH2  ARG  40          1HH2      ARG  40   3.151   9.742  -0.018
  791   2HH2  ARG  40          2HH2      ARG  40   3.740  11.264  -0.601
  792    H    VAL  41           H        VAL  41  -5.207   7.622  -2.057
  793    HA   VAL  41           HA       VAL  41  -6.743   8.791  -4.196
  794    HB   VAL  41           HB       VAL  41  -6.900   6.397  -2.387
  795   1HG1  VAL  41          1HG1      VAL  41  -9.117   7.607  -3.959
  796   2HG1  VAL  41          2HG1      VAL  41  -8.902   5.864  -4.116
  797   3HG1  VAL  41          3HG1      VAL  41  -9.184   6.579  -2.528
  798   1HG2  VAL  41          1HG2      VAL  41  -6.315   7.028  -5.248
  799   2HG2  VAL  41          2HG2      VAL  41  -5.512   5.892  -4.163
  800   3HG2  VAL  41          3HG2      VAL  41  -7.059   5.468  -4.899
  801    H    MET  42           H        MET  42  -7.192   8.616  -0.686
  802    HA   MET  42           HA       MET  42  -9.925   9.652  -0.755
  803   1HB   MET  42          1HB       MET  42  -7.834   8.925   1.261
  804   2HB   MET  42          2HB       MET  42  -9.176   9.942   1.789
  805   1HG   MET  42          1HG       MET  42  -9.466   7.269   0.386
  806   2HG   MET  42          2HG       MET  42  -9.671   7.533   2.118
  807   1HE   MET  42          1HE       MET  42 -11.440   6.958   2.712
  808   2HE   MET  42          2HE       MET  42 -12.735   8.141   2.874
  809   3HE   MET  42          3HE       MET  42 -12.921   6.790   1.759
  810    H    GLU  43           H        GLU  43  -6.735  11.021  -0.784
  811    HA   GLU  43           HA       GLU  43  -7.439  13.609   0.353
  812   1HB   GLU  43          1HB       GLU  43  -5.172  12.909   0.476
  813   2HB   GLU  43          2HB       GLU  43  -5.141  12.447  -1.227
  814   1HG   GLU  43          1HG       GLU  43  -5.876  15.208  -1.062
  815   2HG   GLU  43          2HG       GLU  43  -4.429  14.959  -0.083
  816    H    SER  44           H        SER  44  -6.894  12.408  -2.978
  817    HA   SER  44           HA       SER  44  -7.519  14.915  -4.263
  818   1HB   SER  44          1HB       SER  44  -7.327  13.608  -6.250
  819   2HB   SER  44          2HB       SER  44  -6.226  12.853  -5.100
  820    HG   SER  44           HG       SER  44  -7.825  11.321  -4.660
  821    H    PHE  45           H        PHE  45  -9.475  12.456  -2.832
  822    HA   PHE  45           HA       PHE  45 -11.864  12.943  -4.456
  823   1HB   PHE  45          1HB       PHE  45 -11.073  11.367  -2.028
  824   2HB   PHE  45          2HB       PHE  45 -12.789  11.605  -2.362
  825    HD1  PHE  45           HD1      PHE  45 -10.693  11.700  -5.280
  826    HD2  PHE  45           HD2      PHE  45 -12.797   9.048  -2.635
  827    HE1  PHE  45           HE1      PHE  45 -10.609   9.915  -7.000
  828    HE2  PHE  45           HE2      PHE  45 -12.713   7.264  -4.356
  829    HZ   PHE  45           HZ       PHE  45 -11.619   7.697  -6.539
  830    H    LYS  46           H        LYS  46 -10.486  14.186  -1.466
  831    HA   LYS  46           HA       LYS  46 -12.906  15.436  -0.471
  832   1HB   LYS  46          1HB       LYS  46 -10.174  15.026   0.270
  833   2HB   LYS  46          2HB       LYS  46 -10.516  16.751   0.402
  834   1HG   LYS  46          1HG       LYS  46 -12.014  16.461   2.107
  835   2HG   LYS  46          2HG       LYS  46 -12.610  14.933   1.458
  836   1HD   LYS  46          1HD       LYS  46  -9.972  14.367   2.132
  837   2HD   LYS  46          2HD       LYS  46 -10.521  15.410   3.444
  838   1HE   LYS  46          1HE       LYS  46 -12.385  13.246   2.557
  839   2HE   LYS  46          2HE       LYS  46 -10.966  12.772   3.512
  840   1HZ   LYS  46          1HZ       LYS  46 -11.582  14.755   4.972
  841   2HZ   LYS  46          2HZ       LYS  46 -13.101  14.691   4.220
  842   3HZ   LYS  46          3HZ       LYS  46 -12.539  13.359   5.111
  843    H    LYS  47           H        LYS  47 -10.316  16.421  -2.661
  844    HA   LYS  47           HA       LYS  47 -10.911  19.244  -2.684
  845   1HB   LYS  47          1HB       LYS  47  -9.700  17.510  -4.860
  846   2HB   LYS  47          2HB       LYS  47  -9.419  19.233  -4.594
  847   1HG   LYS  47          1HG       LYS  47  -8.511  18.615  -2.302
  848   2HG   LYS  47          2HG       LYS  47  -8.563  16.931  -2.824
  849   1HD   LYS  47          1HD       LYS  47  -7.315  18.368  -4.917
  850   2HD   LYS  47          2HD       LYS  47  -6.582  18.941  -3.419
  851   1HE   LYS  47          1HE       LYS  47  -5.500  16.968  -3.086
  852   2HE   LYS  47          2HE       LYS  47  -6.952  16.022  -3.472
  853   1HZ   LYS  47          1HZ       LYS  47  -5.481  17.503  -5.565
  854   2HZ   LYS  47          2HZ       LYS  47  -5.019  15.929  -5.123
  855   3HZ   LYS  47          3HZ       LYS  47  -6.570  16.212  -5.747
  856    H    GLU  48           H        GLU  48 -12.276  16.462  -4.341
  857    HA   GLU  48           HA       GLU  48 -13.708  18.081  -6.334
  858   1HB   GLU  48          1HB       GLU  48 -13.799  15.161  -5.507
  859   2HB   GLU  48          2HB       GLU  48 -14.640  15.825  -6.909
  860   1HG   GLU  48          1HG       GLU  48 -12.416  16.653  -7.758
  861   2HG   GLU  48          2HG       GLU  48 -11.647  15.766  -6.440
  862    H    GLY  49           H        GLY  49 -14.349  16.636  -3.188
  863   1HA   GLY  49          1HA       GLY  49 -16.114  17.412  -1.735
  864   2HA   GLY  49          2HA       GLY  49 -16.972  18.024  -3.150
  865    H    ARG  50           H        ARG  50 -15.623  14.860  -3.417
  866    HA   ARG  50           HA       ARG  50 -18.330  13.707  -3.629
  867   1HB   ARG  50          1HB       ARG  50 -15.588  12.433  -3.901
  868   2HB   ARG  50          2HB       ARG  50 -17.111  11.813  -4.542
  869   1HG   ARG  50          1HG       ARG  50 -17.266  14.048  -5.826
  870   2HG   ARG  50          2HG       ARG  50 -15.556  14.240  -5.436
  871   1HD   ARG  50          1HD       ARG  50 -15.007  12.153  -6.570
  872   2HD   ARG  50          2HD       ARG  50 -16.726  11.821  -6.858
  873    HE   ARG  50           HE       ARG  50 -16.011  14.436  -7.851
  874   1HH1  ARG  50          1HH1      ARG  50 -14.995  11.247  -8.477
  875   2HH1  ARG  50          2HH1      ARG  50 -15.248  11.339 -10.188
  876   1HH2  ARG  50          1HH2      ARG  50 -16.690  14.490 -10.073
  877   2HH2  ARG  50          2HH2      ARG  50 -16.208  13.175 -11.091
  878    H    ILE  51           H        ILE  51 -16.156  14.227  -1.118
  879    HA   ILE  51           HA       ILE  51 -17.339  11.965   0.456
  880    HB   ILE  51           HB       ILE  51 -14.490  13.010   0.544
  881   1HG1  ILE  51          1HG1      ILE  51 -15.836  10.910  -1.063
  882   2HG1  ILE  51          2HG1      ILE  51 -14.356  11.810  -1.400
  883   1HG2  ILE  51          1HG2      ILE  51 -15.736  11.857   2.586
  884   2HG2  ILE  51          2HG2      ILE  51 -15.395  10.388   1.672
  885   3HG2  ILE  51          3HG2      ILE  51 -14.071  11.429   2.190
  886   1HD1  ILE  51          1HD1      ILE  51 -14.075  10.053   0.916
  887   2HD1  ILE  51          2HD1      ILE  51 -14.492   9.165  -0.549
  888   3HD1  ILE  51          3HD1      ILE  51 -13.056  10.189  -0.517
  889    H    GLY  52           H        GLY  52 -16.382  15.302   0.265
  890   1HA   GLY  52          1HA       GLY  52 -16.581  17.079   1.790
  891   2HA   GLY  52          2HA       GLY  52 -17.984  16.193   2.392
  892    H    ALA  53           H        ALA  53 -17.685  16.386   4.602
  893    HA   ALA  53           HA       ALA  53 -15.935  16.612   6.454
  894   1HB   ALA  53          1HB       ALA  53 -18.048  15.155   6.553
  895   2HB   ALA  53          2HB       ALA  53 -16.994  13.789   6.190
  896   3HB   ALA  53          3HB       ALA  53 -16.753  14.721   7.667