*HEADER    OXYGEN STORAGE/TRANSPORT                29-JAN-02   1KWJ              
*TITLE     SOLUTION STRUCTURE DETERMINATION OF THE FULLY OXIDIZED                
*TITLE    2 DOUBLE MUTANT K9-10A CYTOCHROME C7 FROM DESULFUROMONAS               
*TITLE    3 ACETOXIDANS                                                          
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CYTOCHROME C7;                                             
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: CYTOCHROME C3, CYTOCHROME C551.5;                           
*COMPND   5 ENGINEERED: YES;                                                     
*COMPND   6 MUTATION: YES                                                        
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: DESULFUROMONAS ACETOXIDANS;                     
*SOURCE   3 ORGANISM_COMMON: BACTERIA;                                           
*SOURCE   4 EXPRESSION_SYSTEM: DESULFOVIBRIO DESULFURICANS;                      
*SOURCE   5 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
*SOURCE   6 EXPRESSION_SYSTEM_STRAIN: G201                                       
*KEYWDS    AUTOMATIC ASSIGNMENT, CYTOCHROME C7, ELECTRON TRANSFER,               
*KEYWDS   2 MULTIHEME CYTOCHROMES, NMR SOLUTION STRUCTURE                        
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    M.ASSFALG, I.BERTINI, P.TURANO, M.BRUSCHI, M.C.DURAND,                
*AUTHOR   2 M.T.GIUDICI-ORTICONI, A.DOLLA                                        
*REVDAT   1   06-FEB-02 1KWJ    0                                                
Table S1. Experimental NOESY cross peak intensities (last column) and corresponding upper distance limits (5th column, ?). Heme I, III, and IV are called HEM 69, 70, 71, respectively. 						
						
						
1 ALA						
	HA	4	VAL	QG2	6.5	871
2 ASP-						
	HN	2	ASP-	HA	5.5	314.3
	HN	2	ASP-	HB3	5.5	111.3
	HN	3	VAL	HN	5.5	571.2
	HA	2	ASP-	HB2	3.7	7448
	HA	2	ASP-	HB3	3.7	6465.9
	HA	3	VAL	HN	4.4	2289.7
	HA	3	VAL	QG2	6.5	1122.8
	HA	17	HIS	HN	4.7	1148.7
	HA	17	HIS	HB2	4.9	1488.9
	HA	17	HIS	HB3	4	5384.4
	HA	18	LYS+	HN	3.4	9228
	HA	18	LYS+	HA	4.4	1711.5
	HA	18	LYS+	HB2	3.8	6917
	HA	18	LYS+	HB3	4.2	3872
	HA	18	LYS+	HG3	5.4	901.6
	HA	18	LYS+	QD	6.5	460.2
	HA	19	ALA	HN	5.5	423
	HB2	3	VAL	HN	5.5	128.8
	HB2	18	LYS+	HB2	4.3	3391
	HB3	3	VAL	HN	4	4455.5
	HB3	3	VAL	QG2	6.4	3268.3
3 VAL						
	HN	3	VAL	HA	3.8	6346.2
	HN	3	VAL	HB	3.4	1116
	HN	3	VAL	QG1	6.2	2169.3
	HN	3	VAL	QG2	5	6217.4
	HN	4	VAL	HN	4.5	2050
	HN	4	VAL	QG2	6.5	786
	HN	16	ASP-	HA	5.5	378
	HN	17	HIS	HN	5.5	359.8
	HN	18	LYS+	HN	5.1	734
	HA	3	VAL	HB	4.1	3976
	HA	3	VAL	QG1	4.4	2397
	HA	3	VAL	QG2	4.5	654
	HA	4	VAL	HN	2.7	7020
	HA	4	VAL	HB	4.8	1433
	HA	4	VAL	QG2	6.5	2477
	HA	16	ASP-	HA	3	216
	HA	16	ASP-	HB3	5.5	302.4
	HA	17	HIS	HN	3.2	2950
	HA	17	HIS	HB2	5.5	585.9
	HB	3	VAL	QG1	4	8333
	HB	3	VAL	QG2	4.1	6989
	HB	4	VAL	HN	5.3	801
	HB	16	ASP-	HA	5.5	319.2
	QG1	4	VAL	HN	5.7	7097
	QG1	14	THR	QG2	5.8	90
	QG1	15	PHE	HN	6.2	3986
	QG1	16	ASP-	HA	6.5	2720.9
	QG1	17	HIS	HN	6.5	956.9
	QG2	4	VAL	HN	6.5	3097
	QG2	14	THR	QG2	7.2	4227.3
	QG2	16	ASP-	HA	5.5	8547
	QG2	16	ASP-	HB3	6.5	741.3
	QG2	17	HIS	HN	6.5	1915.2
	QG2	18	LYS+	HN	6.5	1098
4 VAL						
	HN	4	VAL	HB	3.5	9856
	HN	4	VAL	QG1	6.5	1177
	HN	4	VAL	QG2	5.1	5961
	HN	5	THR	HN	5.5	231
	HN	15	PHE	HB2	5.5	685
	HN	15	PHE	HB3	5.5	144
	HN	16	ASP-	HA	3.8	4150
	HN	17	HIS	HN	3.8	4278
	HN	17	HIS	HB2	5.5	67
	HN	17	HIS	HB3	5.5	271
	HN	18	LYS+	HN	5.5	267
	HB	4	VAL	QG1	4	9970
	HB	4	VAL	QG2	3.4	1580
	HB	5	THR	HN	5.3	793
	HB	6	TYR	CZ	7.5	409
	HB	15	PHE	HN	4.4	2849
	HB	15	PHE	HB2	3.6	320
	HB	15	PHE	HB3	4.4	2882
	HB	15	PHE	CG	7.5	197
	HB	69	HEM	HB63	5.5	728
	QG1	5	THR	HN	5.5	9019
	QG1	5	THR	HA	6.5	1115
	QG1	5	THR	HB	6.5	1124
	QG1	6	TYR	HN	6.5	938
	QG1	6	TYR	CG	8.5	351
	QG1	6	TYR	CZ	8.5	1526
	QG1	15	PHE	HN	6.5	573
	QG1	15	PHE	HB2	6.5	575
	QG1	15	PHE	CG	8.5	1043
	QG1	15	PHE	CZ	8.5	466
	QG1	69	HEM	HB63	6.2	4035
	QG2	5	THR	HN	6.5	677
	QG2	6	TYR	HB2	5.8	6403
	QG2	6	TYR	CZ	8.5	84.5
	QG2	15	PHE	HN	6.5	272
	QG2	15	PHE	HB2	6.5	364
	QG2	15	PHE	CG	8.5	45.5
	QG2	17	HIS	HN	6.5	653
	QG2	17	HIS	HB2	6.5	2663
	QG2	17	HIS	HB3	6.5	717
	QG2	18	LYS+	HN	6.5	288
	QG2	69	HEM	HB63	5.7	7100
	QG2	69	HEM	HB64	6.3	3837
5 THR						
	HN	5	THR	HA	4.5	2170
	HN	5	THR	HB	3.8	6116
	HN	5	THR	QG2	6	2513
	HN	6	TYR	HN	5.5	465
	HA	5	THR	HB	4.2	3113
	HA	5	THR	QG2	4.5	1240
	HA	6	TYR	HN	3.1	9130
	HA	6	TYR	HB2	5.2	890
	HA	6	TYR	HB3	5.5	131
	HA	6	TYR	CG	7.5	148.5
	HA	13	VAL	HN	5.5	328
	HA	14	THR	HN	5.1	777
	HA	14	THR	HA	3.9	3515
	HA	14	THR	QG2	6.5	2455
	HA	15	PHE	HN	4.2	2443
	HB	5	THR	QG2	4.2	5840
	HB	6	TYR	HN	5	1148
	HB	7	GLU-	HG2	5.5	591
	QG2	6	TYR	HN	5.7	7204
	QG2	7	GLU-	HN	6.5	1569
	QG2	7	GLU-	HG2	6.5	1685
	QG2	7	GLU-	HG3	6.4	3432
	QG2	12	ASN	HA	6.1	4583
	QG2	12	ASN	HB2	5.6	7941
	QG2	12	ASN	HB3	5.2	1740
	QG2	12	ASN	HD21	6.1	4497
	QG2	12	ASN	HD22	6.4	3298
	QG2	13	VAL	HN	6.5	2574
	QG2	14	THR	HA	5.8	5913
6 TYR						
	HN	6	TYR	HA	3.8	6003
	HN	6	TYR	HB2	3.5	9013
	HN	6	TYR	HB3	3.9	4904
	HN	6	TYR	CG	6	3890.5
	HN	6	TYR	CZ	6.5	436
	HN	7	GLU-	HN	5.5	246
	HN	12	ASN	HA	5.2	697
	HN	12	ASN	HB3	5.5	323
	HN	13	VAL	HN	3.4	8061
	HN	13	VAL	HA	5.5	473
	HN	13	VAL	QG1	6.5	3229
	HN	13	VAL	QG2	6.5	799
	HN	14	THR	HN	4.5	1577
	HN	14	THR	HA	4.7	1225
	HN	14	THR	QG2	6.5	456
	HN	15	PHE	HN	4.1	2654
	HA	6	TYR	CG	4.6	6235
	HA	7	GLU-	HN	5.1	1002
	HB2	6	TYR	CG	5.2	9700
	HB2	6	TYR	CZ	7.5	450.5
	HB2	7	GLU-	HN	5.5	301
	HB2	8	ASN	HD21	5	1454
	HB2	8	ASN	HD22	5.5	265
	HB2	13	VAL	HN	4	5462
	HB2	13	VAL	HA	5.5	292
	HB2	13	VAL	HB	5.5	169
	HB2	71	HEM	HA61	5.5	40
	HB2	71	HEM	HB63	4.8	1794
	HB2	71	HEM	HB64	5.5	669
	HB3	6	TYR	CG	5.3	8280
	HB3	6	TYR	CZ	7.5	292.5
	HB3	7	GLU-	HN	5.3	751
	HB3	8	ASN	HD21	5.1	1191
	HB3	8	ASN	HD22	5.5	680
	HB3	12	ASN	HB3	4.5	2546
	HB3	13	VAL	HB	5.5	238
	HB3	39	ILE	QG2	6.5	1156
	HB3	71	HEM	HA61	5.5	170
	HB3	71	HEM	HA62	5.2	1161
	HB3	71	HEM	HB63	3.8	7477
	HB3	71	HEM	HB64	3.5	2130
	CG	6	TYR	CZ	8.5	2415.5
	CG	7	GLU-	HN	7.5	480.5
	CG	7	GLU-	HG3	6.4	2924
	CG	12	ASN	HA	7.5	710
	CG	13	VAL	HN	7.5	666
	CG	13	VAL	QG1	8.5	2009.5
	CG	13	VAL	QG2	8.5	1636
	CG	15	PHE	HN	7.4	863
	CG	15	PHE	HB2	7.5	161
	CG	15	PHE	HB3	7.5	770.5
	CG	39	ILE	HB	7.5	463
	CG	70	HEM	QM1	8.5	220
	CG	70	HEM	QT2	8.5	168
	CZ	13	VAL	QG1	8.5	104.5
	CZ	13	VAL	QG2	8.5	125
	CZ	15	PHE	HB3	6.2	4014
	CZ	15	PHE	CZ	9.5	288.5
	CZ	15	PHE	HZ	6.6	2358
	CZ	69	HEM	HB63	7.5	211.5
	CZ	39	ILE	HN	7.5	292
	CZ	39	ILE	HB	6.7	1928.5
	CZ	39	ILE	QG2	8.5	1363
	CZ	39	ILE	HG12	7.5	307.5
	CZ	39	ILE	HG13	7.5	495
	CZ	39	ILE	QD1	8.5	266.5
	CZ	70	HEM	QM1	8.5	719
	CZ	70	HEM	QT2	8.5	2493.5
7 GLU-						
	HN	7	GLU-	HA	4.4	2320.5
	HN	7	GLU-	HB2	3.7	7210
	HN	7	GLU-	HB3	4	4525.5
	HN	7	GLU-	HG2	5	1591.8
	HN	7	GLU-	HG3	3.9	4639.6
	HN	13	VAL	HN	5.5	47.6
	HA	7	GLU-	HB2	3.6	7609
	HA	7	GLU-	HB3	3.7	6498.1
	HA	7	GLU-	HG2	3.7	5652.5
	HA	7	GLU-	HG3	4.5	2579.5
	HA	8	ASN	HN	3.2	8210
	HA	8	ASN	HD21	4.7	1922
	HA	8	ASN	HD22	5.5	151
	HA	12	ASN	HA	3.4	8321
	HA	12	ASN	HB3	4.4	3196
	HA	12	ASN	HD21	5.5	671.3
	HA	12	ASN	HD22	5.5	140.7
	HA	13	VAL	HN	5.1	714.7
	HB2	7	GLU-	HG2	2.9	5645
	HB2	7	GLU-	HG3	3.5	6864.2
	HB2	8	ASN	HN	5.2	859
	HB3	7	GLU-	HG2	2.8	7892
	HB3	7	GLU-	HG3	3.6	6248.2
	HB3	8	ASN	HN	4.7	1527
	HG2	12	ASN	HD21	4.8	1734.6
	HG2	12	ASN	HD22	4.5	2685.2
	HG3	12	ASN	HD22	5.5	376.6
8 ASN						
	HN	8	ASN	HA	5.5	433
	HN	8	ASN	HB2	5.5	603
	HN	8	ASN	HB3	4.9	1268
	HN	8	ASN	HD21	4.4	2764
	HN	8	ASN	HD22	5.1	1539
	HN	10	ALA	HN	4.7	3425
	HN	11	GLY	HN	4.5	4053
	HN	12	ASN	HN	5.5	237
	HN	12	ASN	HA	4.4	4514
	HN	13	VAL	HN	4.8	1040
	HA	8	ASN	HB2	3.5	9917
	HA	8	ASN	HB3	3.1	9200
	HA	8	ASN	HD21	5.5	221
	HA	9	ALA	HN	4.6	1855
	HA	9	ALA	QB	4.9	1718
	HA	71	HEM	HB74	5.2	1075
	HB2	8	ASN	HD21	3.7	5460
	HB2	8	ASN	HD22	4.3	2909
	HB2	9	ALA	HN	3.7	7024
	HB2	10	ALA	HN	5.5	574
	HB2	71	HEM	HB73	5.5	233
	HB2	71	HEM	HB74	4.1	4467
	HB2	71	HEM	HB63	5.4	876
	HB2	71	HEM	HB64	4.2	3971
	HB3	8	ASN	HD21	3.3	9001
	HB3	8	ASN	HD22	5.3	1292
	HB3	9	ALA	HN	3.4	1430
	HB3	10	ALA	HN	4.9	2488
	HB3	11	GLY	HN	5.5	35
	HB3	71	HEM	HB73	5.2	1101
	HB3	71	HEM	HB74	3.6	510
	HB3	71	HEM	HA62	5.5	361
	HD21	11	GLY	HN	5.5	514
	HD21	12	ASN	HA	3.9	6479
	HD21	13	VAL	HN	3.9	6130
	HD21	13	VAL	HB	5.2	1097
	HD21	13	VAL	QG1	6.5	602
	HD21	71	HEM	HB74	5.2	1130
	HD21	71	HEM	QM5	6.5	509.3
	HD21	71	HEM	HB63	5.5	670
	HD22	11	GLY	HN	5.4	918
	HD22	12	ASN	HA	3.9	6519
	HD22	13	VAL	HN	4.3	3661
	HD22	13	VAL	HB	4.7	2092.2
	HD22	13	VAL	QG1	6.5	363
	HD22	71	HEM	QM5	6.5	258.3
	HD22	71	HEM	HB63	5.5	574
	HD22	71	HEM	HB64	5.5	782.7
9 ALA						
	HN	9	ALA	HA	3.9	5041
	HN	9	ALA	QB	3.3	1760
	HN	10	ALA	HN	3.9	4992
	HN	11	GLY	HN	5	2307
	HN	71	HEM	HB73	4.8	1779
	HN	71	HEM	HB74	4.3	3660
	HA	9	ALA	QB	3.3	9510
	HA	10	ALA	HN	4.3	2849
	HA	11	GLY	HN	5.5	819
	QB	10	ALA	HN	4.2	4384
	QB	11	GLY	HN	5.3	887
	QB	71	HEM	HB73	6.5	2154
	QB	71	HEM	HB74	6.5	1089
10 ALA						
	HN	10	ALA	HA	4.1	3747
	HN	10	ALA	QB	4.2	4444
	HN	11	GLY	HN	3.2	7600
	HN	11	GLY	HA1	5.5	433
	HN	71	HEM	HB73	4.1	4628
	HN	71	HEM	HB74	4.2	3752
	QB	11	GLY	HN	5.6	806
	QB	71	HEM	HB74	6.5	645
	QB	71	HEM	QM8	5.8	6114
	QB	71	HEM	QM1	6.5	445
11 GLY						
	HN	11	GLY	HA1	3.3	3250
	HN	11	GLY	HA2	3.7	7456
	HN	12	ASN	HN	4.4	2464
	HN	71	HEM	HB3	5.5	417
	HN	71	HEM	HB74	5.5	235
	HA1	12	ASN	HN	3.1	9750
	HA1	12	ASN	HA	5.5	542
	HA1	71	HEM	HA	5.4	526
	HA1	71	HEM	HB2	5.5	221
	HA1	71	HEM	HB3	4.2	3954
	HA1	67	ILE	HN	4.6	1387
	HA1	67	ILE	HG12	4.5	2738
	HA2	12	ASN	HN	3.4	1500
	HA2	12	ASN	HA	5.3	761
	HA2	71	HEM	HA	4.7	1141
	HA2	71	HEM	HB2	4.9	1532
	HA2	71	HEM	HB3	3.8	7169
	HA2	67	ILE	HN	4.5	1490
	HA2	68	LYS+	HA	5.5	350
	HA2	68	LYS+	HB2	5.5	219
12 ASN						
	HN	12	ASN	HA	3.8	6199
	HN	12	ASN	HB2	3.6	7554
	HN	12	ASN	HB3	4.2	3309
	HN	12	ASN	HD21	5.5	914
	HN	12	ASN	HD22	5.5	258
	HN	13	VAL	HN	5	1106
	HN	71	HEM	HA	4.6	1411
	HA	12	ASN	HB2	3.8	5950
	HA	12	ASN	HB3	3.6	7798
	HA	12	ASN	HD21	4.6	2344
	HA	13	VAL	HN	2.8	4400
	HA	13	VAL	QG1	6.5	2958
	HB2	12	ASN	HD21	3.6	5832
	HB2	12	ASN	HD22	4.3	2953
	HB2	13	VAL	HN	4.1	3897
	HB3	12	ASN	HD21	3.9	4320
	HB3	12	ASN	HD22	4.5	2494
	HB3	13	VAL	HN	3.8	5839
	HD21	13	VAL	HN	5.5	538.3
13 VAL						
	HN	13	VAL	HA	3.8	6111
	HN	13	VAL	HB	4.3	2923
	HN	13	VAL	QG1	4.5	860
	HN	13	VAL	QG2	6.3	2031.4
	HN	14	THR	HN	4.5	2123
	HN	71	HEM	HA	4.9	992
	HN	71	HEM	QM5	6.5	668
	HN	67	ILE	HN	5.5	226
	HA	13	VAL	HB	4.1	3774
	HA	13	VAL	QG1	5.6	3657
	HA	13	VAL	QG2	4.2	5630
	HA	14	THR	HN	2.8	5890
	HA	14	THR	HA	5.5	86
	HA	14	THR	HB	4.7	1630
	HA	71	HEM	HA	3.8	4482
	HA	67	ILE	HN	4.3	2133
	HB	13	VAL	QG1	5.7	3208
	HB	13	VAL	QG2	5	6546
	HB	71	HEM	HA	4.4	2854
	HB	71	HEM	QM5	6.5	2549.4
	HB	67	ILE	HN	5.4	826
	QG1	14	THR	HN	6.5	220
	QG1	15	PHE	CZ	8.5	3010.5
	QG1	71	HEM	QM5	5.1	3496.7
	QG1	71	HEM	HB63	6.5	320
	QG1	71	HEM	HB64	6.5	428
	QG2	14	THR	HN	5.2	2360
	QG2	15	PHE	HN	6.5	1090
	QG2	15	PHE	CG	8.5	86.8
	QG2	15	PHE	CZ	8.5	2202
	QG2	70	HEM	QM8	6.5	879.2
	QG2	70	HEM	QM1	5	5633
	QG2	65	CYSS	HA	6.5	1992.9
	QG2	65	CYSS	HB2	6.5	3129.7
	QG2	65	CYSS	HB3	6.5	630
	QG2	71	HEM	HA	6.5	997
	QG2	71	HEM	QM5	5.2	1972.1
14 THR						
	HN	14	THR	HA	4	4497
	HN	14	THR	HB	3.4	2070
	HN	14	THR	QG2	5.1	5554
	HN	15	PHE	HN	3.4	1360
	HA	14	THR	HB	3.9	5384
	HA	14	THR	QG2	4.5	1333
	HA	15	PHE	HN	2.9	7590
	HA	15	PHE	HB2	4.4	2421
	HB	14	THR	QG2	3.6	3270
	HB	15	PHE	HN	4.8	1344
	HB	70	HEM	QM8	6.5	287
	QG2	15	PHE	HN	5.4	9346
	QG2	16	ASP-	HA	6.5	700.7
	QG2	16	ASP-	HB3	6.5	1932
15 PHE						
	HN	15	PHE	HA	4.2	3280
	HN	15	PHE	HB2	3.5	9912
	HN	15	PHE	HB3	3.8	6384
	HN	15	PHE	CG	7.5	679.5
	HN	16	ASP-	HN	5.5	445
	HA	15	PHE	HB2	4.9	1240
	HA	15	PHE	HB3	4.7	1707
	HA	16	ASP-	HN	3.9	5142.2
	HA	16	ASP-	HB3	5.5	239.4
	HB2	15	PHE	CG	7.1	1551
	HB2	15	PHE	CZ	7.5	188
	HB3	15	PHE	CG	6.7	2151
	HB3	15	PHE	CZ	7.5	1118.5
	HB3	70	HEM	QM1	6.5	2746
	CG	15	PHE	CZ	9.1	1464
	CG	15	PHE	HZ	7.5	1025.2
	CG	69	HEM	QM5	8.5	112.5
	CG	39	ILE	HB	7	1476
	CG	39	ILE	QG2	8.5	749
	CG	39	ILE	HG12	7.5	183
	CG	39	ILE	HG13	7.5	304.5
	CG	39	ILE	QD1	8.5	171
	CG	70	HEM	QM1	8.5	454
	CG	70	HEM	QT2	8.5	1511.5
	CG	71	HEM	QM5	8.5	1031.5
	CZ	39	ILE	QG2	8.5	425
	CZ	70	HEM	QM1	8.5	309.5
	CZ	70	HEM	QT2	8.5	180
	CZ	71	HEM	QM5	8.5	2571.5
	CZ	71	HEM	HB63	7.5	267
	HZ	39	ILE	QG2	6.5	1080
16 ASP-						
	HN	16	ASP-	HA	4.1	3773
	HN	16	ASP-	HB2	4.6	1913.8
	HN	16	ASP-	HB3	3.9	4746
	HN	17	HIS	HN	4.8	1462.3
	HN	69	HEM	QM3	6.5	546.2
	HA	16	ASP-	HB2	4.6	1967
	HA	16	ASP-	HB3	3.6	8680
	HA	17	HIS	HN	2.9	1633
	HA	17	HIS	HA	5.5	200.2
	HA	17	HIS	HB2	4.7	1590.4
	HA	18	LYS+	HN	3.8	2380
	HA	19	ALA	HN	5.5	593
	HB2	17	HIS	HN	5.5	238.7
	HB2	19	ALA	HN	5.5	51
	HB2	19	ALA	QB	5.5	8679
	HB3	17	HIS	HN	4.8	1454.6
	HB3	19	ALA	HN	5.5	472
	HB3	19	ALA	QB	6.1	4761
17 HIS						
	HN	17	HIS	HA	4.1	3516.1
	HN	17	HIS	HB2	3.7	7392
	HN	17	HIS	HB3	3.5	115
	HN	18	LYS+	HN	3.3	5190
	HN	18	LYS+	HB2	5.1	1039
	HN	19	ALA	HN	5.5	1138
	HA	17	HIS	HB2	4.1	3920
	HA	17	HIS	HB3	4.5	2056.6
	HA	18	LYS+	HN	4.4	2333
	HA	19	ALA	HN	5.5	76
	HA	20	HIS	HN	5.5	1076.7
	HA	20	HIS	HB2	5.5	1210.3
	HA	21	ALA	HN	5.5	312.9
	HB2	18	LYS+	HN	3.3	2800
18 LYS+						
	HN	18	LYS+	HA	3.3	2700
	HN	18	LYS+	HB2	3.2	5730
	HN	18	LYS+	HB3	3.2	5830
	HN	18	LYS+	HG2	5.5	958
	HN	18	LYS+	HG3	5.5	1021
	HN	18	LYS+	QD	6.5	824
	HN	19	ALA	HN	3.5	600
	HN	19	ALA	HA	5.5	280
	HN	19	ALA	QB	6	505
	HN	20	HIS	HN	5	2127
	HN	21	ALA	HN	5.5	236
	HN	21	ALA	QB	6	409
	HN	22	GLU-	HG3	5.5	213
	HA	18	LYS+	HB2	3.2	8150
	HA	18	LYS+	HB3	3.6	8711
	HA	18	LYS+	HG2	4.1	3565.8
	HA	18	LYS+	HG3	3.3	8223.6
	HA	18	LYS+	QD	6.4	1175.3
	HA	19	ALA	HN	4.4	2505
	HA	20	HIS	HN	5.5	179.9
	HA	21	ALA	HN	5.2	1769.6
	HA	21	ALA	QB	3.8	7154
	HA	22	GLU-	HN	5.5	229.6
	HB2	18	LYS+	HG2	3.4	7368
	HB2	18	LYS+	HG3	3.2	440
	HB2	18	LYS+	QD	4.5	7065
	HB2	18	LYS+	QE	6.5	822
	HB2	19	ALA	HN	3.9	5265
	HB3	18	LYS+	HG2	2.8	7600
	HB3	18	LYS+	HG3	3.2	80
	HB3	18	LYS+	QD	4.9	4255
	HB3	19	ALA	HN	3.4	1660
	HB3	19	ALA	QB	6.5	1128
	HG2	18	LYS+	QD	4.4	7598.5
	HG2	18	LYS+	QE	6.5	832.3
	HG2	19	ALA	HN	4.9	1611
	HG3	18	LYS+	QD	4.4	7717.5
	HG3	18	LYS+	QE	6.5	665.7
	HG3	19	ALA	HN	5.5	583
	QD	18	LYS+	QE	6.3	2929.5
	QD	19	ALA	HN	6.5	295.5
	QE	22	GLU-	HG3	6.5	743.8
19 ALA						
	HN	19	ALA	HA	3.5	130
	HN	19	ALA	QB	3.3	5420
	HN	20	HIS	HN	3.5	9595
	HN	20	HIS	HA	5.5	261
	HN	20	HIS	HB2	5.5	601
	HN	21	ALA	HN	4.9	2437
	HN	22	GLU-	HN	5.5	199
	HA	19	ALA	QB	3.3	4140
	HA	20	HIS	HN	4.5	1998
	HA	21	ALA	HN	5.5	542
	HA	22	GLU-	HN	4.6	3882
	HA	22	GLU-	HB2	3.2	4800
	HA	22	GLU-	HB3	4.3	5301
	HA	22	GLU-	HG2	5.5	57
	HA	22	GLU-	HG3	5.2	1137
	HA	23	LYS+	HN	5.5	836.4
	QB	20	HIS	HN	3.6	2255
	QB	20	HIS	HB2	6.5	250
	QB	20	HIS	HB3	6.4	3457
20 HIS						
	HN	20	HIS	HA	4.5	2108.4
	HN	20	HIS	HB2	4.1	3927.7
	HN	20	HIS	HB3	5.5	500.5
	HN	21	ALA	HN	3.4	1130
	HN	21	ALA	QB	5.7	701.4
	HN	22	GLU-	HN	5.5	980.7
	HN	22	GLU-	HB2	5.5	273
	HN	69	HEM	QM3	6.5	251.6
	HA	20	HIS	HB2	5.5	175.7
	HA	21	ALA	HN	5.5	414.4
	HA	22	GLU-	HN	5.5	125.3
	HA	23	LYS+	HN	5.2	1786.4
	HA	23	LYS+	HB2	5.1	1979.6
	HA	23	LYS+	HG3	5.5	420
	HA	23	LYS+	HD3	5.3	999.6
	HA	24	LEU	HN	5.5	903.7
	HA	24	LEU	QD2	6.5	204.4
	HB2	21	ALA	HN	4.3	2841.3
	HB2	21	ALA	QB	6.5	107.1
	HB2	69	HEM	QM3	6.5	1025
	HB3	21	ALA	HN	5.5	353.5
	HB3	24	LEU	QD2	6.5	520.8
	HB3	69	HEM	QM3	6.5	1761.3
21 ALA						
	HN	21	ALA	HA	3.6	8204
	HN	21	ALA	QB	3.3	3079
	HN	22	GLU-	HN	3.7	7266
	HN	22	GLU-	HA	5.5	135.1
	HN	23	LYS+	HN	5.5	591.5
	HN	23	LYS+	HB2	5.5	532.7
	HN	69	HEM	HT2A	5.5	716.7
	HN	69	HEM	QT2	6.5	518.5
	HN	69	HEM	QM3	6.5	2654.4
	HA	21	ALA	QB	3.4	7360
	HA	22	GLU-	HN	4.2	3040.8
	HA	23	LYS+	HN	5.1	1918.7
	HA	24	LEU	HN	4.7	3082.8
	HA	24	LEU	HB2	4.7	3206
	HA	25	GLY	HN	4.5	4078.9
	HA	26	CYSS	HA	5.5	34.3
	HA	69	HEM	HT2A	4.1	4450
	HA	69	HEM	QT2	6.5	590.8
	HA	69	HEM	HAM	4.3	3381
	HA	69	HEM	QM3	4.4	2760
	QB	22	GLU-	HN	3.7	252.2
	QB	22	GLU-	HA	5.6	784.7
	QB	22	GLU-	HB2	6.5	297.5
	QB	22	GLU-	HB3	6.5	29.4
	QB	22	GLU-	HG2	6.5	491.4
	QB	22	GLU-	HG3	6.5	711.2
	QB	23	LYS+	HN	6.4	293.3
	QB	25	GLY	HN	6.2	341.6
	QB	26	CYSS	HN	6.5	51.8
	QB	26	CYSS	HA	6.5	1628.9
	QB	69	HEM	HT2A	5	5750
	QB	69	HEM	QT2	4.6	6964
	QB	69	HEM	HAM	5.2	2649
	QB	69	HEM	QM3	5.2	2469.8
22 GLU-						
	HN	22	GLU-	HA	3.5	9128
	HN	22	GLU-	HB2	3.3	3286
	HN	22	GLU-	HB3	3.7	6523.3
	HN	22	GLU-	HG2	3.5	7126
	HN	22	GLU-	HG3	4.2	3414.6
	HN	23	LYS+	HN	3.5	360
	HN	24	LEU	HN	5.5	553.7
	HA	22	GLU-	HB2	3.5	9177
	HA	22	GLU-	HB3	3.4	1823
	HA	22	GLU-	HG2	4.6	2209.2
	HA	22	GLU-	HG3	3.6	6314
	HA	23	LYS+	HN	4.4	2330.3
	HA	24	LEU	HN	5.5	166.6
	HA	69	HEM	QT2	6.5	289.1
	HB2	22	GLU-	HG2	2.6	3044
	HB2	22	GLU-	HG3	2.9	5386
	HB2	23	LYS+	HN	3.6	8904
	HB3	22	GLU-	HG2	3.6	6112.4
	HB3	23	LYS+	HN	4	4047.4
	HG2	23	LYS+	HN	5.5	424.9
23 LYS+						
	HN	23	LYS+	HA	3.6	7896
	HN	23	LYS+	HB2	3.5	9072
	HN	23	LYS+	HB3	3.5	9366
	HN	23	LYS+	HG2	4.7	2138.5
	HN	23	LYS+	HG3	3.7	5657.4
	HN	23	LYS+	HD3	4.6	2298.1
	HN	24	LEU	HN	3.2	8312
	HN	24	LEU	HA	5.5	249.9
	HN	24	LEU	HB2	5.2	910
	HN	24	LEU	QD2	6.5	275.8
	HN	25	GLY	HN	5.4	1341.2
	HA	23	LYS+	HB2	3.6	8386
	HA	23	LYS+	HB3	3.5	9793
	HA	23	LYS+	HG2	3.6	6220.9
	HA	23	LYS+	HG3	3.9	4230.1
	HA	23	LYS+	HD2	5.5	52.5
	HA	23	LYS+	HD3	4.9	1820
	HA	24	LEU	HN	4.6	1951.6
	HB2	23	LYS+	HG2	4.4	2675.4
	HB2	23	LYS+	HG3	3.3	8617
	HB2	23	LYS+	HD3	3.7	5579.7
	HB2	24	LEU	HN	3.9	4727.1
	HB2	24	LEU	HA	5.5	84.7
	HB3	23	LYS+	HG2	3.8	4678.1
	HB3	23	LYS+	HG3	3.3	8512
	HB3	23	LYS+	HD2	3.9	4277.7
	HB3	23	LYS+	HD3	3.8	4854.5
	HB3	24	LEU	HN	4	4137
	HB3	24	LEU	HA	5.5	151.2
	HB3	24	LEU	QD1	6.5	172.2
	HB3	24	LEU	QD2	6.5	200.9
	HG2	23	LYS+	HD2	5.1	1474.9
	HG2	23	LYS+	HD3	3.5	6497.4
	HG2	24	LEU	QD2	6.5	809.2
	HG3	23	LYS+	HD2	4.1	3560.2
	HG3	24	LEU	HN	5.4	846.3
24 LEU						
	HN	24	LEU	HA	3.8	5880
	HN	24	LEU	HB2	3.4	871
	HN	24	LEU	HB3	3.9	4661.3
	HN	24	LEU	HG	3.3	8288
	HN	24	LEU	QD1	6.5	1220.8
	HN	24	LEU	QD2	5.9	2739.8
	HN	25	GLY	HN	3.2	8151
	HN	25	GLY	HA1	5.2	879.9
	HN	69	HEM	QM3	6.5	2916.9
	HA	24	LEU	HB2	3.6	8533
	HA	24	LEU	HB3	3.3	4728
	HA	24	LEU	HG	3.5	6612.9
	HA	24	LEU	QD1	6.5	1109.5
	HA	24	LEU	QD2	4	9040
	HA	25	GLY	HN	4.3	2883.3
	HA	28	ALA	QB	3.8	6383.3
	HB2	24	LEU	HG	4.2	3251.5
	HB2	24	LEU	QD1	5.5	3999.8
	HB2	24	LEU	QD2	4.6	9128
	HB2	25	GLY	HN	4	4499.6
	HB2	28	ALA	QB	5.7	6566
	HB2	69	HEM	QM3	5.2	1596.2
	HB3	24	LEU	HG	4.2	3203.2
	HB3	24	LEU	QD1	5.3	4918.9
	HB3	24	LEU	QD2	3.9	2995
	HB3	25	GLY	HN	4.4	2446.5
	HB3	28	ALA	HN	5.5	186.2
	HB3	28	ALA	QB	5.2	2173
	HB3	69	HEM	QM3	5.6	7499.1
	HB3	70	HEM	QT4	6.5	1412.6
	HG	24	LEU	QD1	5.7	3395.7
	HG	24	LEU	QD2	4.6	136
	HG	25	GLY	HN	5.5	767.9
	QD1	25	GLY	HN	6.5	662.2
	QD1	69	HEM	QM3	5.7	7077
	QD1	69	HEM	QT4	6.5	354.2
	QD1	70	HEM	QM3	6.5	954.6
	QD1	70	HEM	QT4	6.3	3759
	QD2	70	HEM	QT4	5.7	7231
	QD2	70	HEM	QM5	5.7	6955.2
25 GLY						
	HN	25	GLY	HA1	3.2	8382
	HN	25	GLY	HA2	3.4	794
	HN	26	CYSS	HN	4	4090.1
	HN	69	HEM	QT2	6.5	84.7
	HN	69	HEM	QM3	6.5	2033.6
	HA1	26	CYSS	HN	3.5	66
	HA1	26	CYSS	HA	5.3	766.5
	HA1	27	ASP-	HN	5.5	542.5
	HA1	28	ALA	HN	5.5	1251.6
	HA1	69	HEM	HT2A	4.6	2190
	HA2	26	CYSS	HN	3.5	9240
	HA2	27	ASP-	HN	5.5	681.8
	HA2	28	ALA	HN	5.5	525
26 CYSS						
	HN	26	CYSS	HA	3.7	6489.7
	HN	26	CYSS	HB2	3.6	8526
	HN	26	CYSS	HB3	4.4	2338
	HN	27	ASP-	HN	3.8	5899.6
	HN	28	ALA	QB	4.7	1715.7
	HN	69	HEM	HT2A	3.6	9534
	HN	69	HEM	QT2	6.5	1689.1
	HN	69	HEM	HAM	5.5	812
	HA	26	CYSS	HB2	3.3	3097
	HA	26	CYSS	HB3	3.6	8694
	HA	27	ASP-	HN	4.7	1591.1
	HA	27	ASP-	HA	5.5	84
	HA	28	ALA	HN	5.5	665.7
	HA	69	HEM	HT2A	3.4	5530
	HA	69	HEM	QT2	6.5	949.9
	HA	69	HEM	HAM	4.3	3290
	HA	69	HEM	QM3	5.2	1514.3
	HB2	27	ASP-	HN	3.7	7490
	HB2	27	ASP-	HA	5.5	335.3
	HB2	69	HEM	HB3	5.5	25.2
	HB2	69	HEM	HT2A	4.1	4533
	HB3	27	ASP-	HN	4.4	2371.6
	HB3	29	CYSS	HB2	4.7	2044.7
	HB3	69	HEM	HB2	5.5	510.3
	HB3	69	HEM	HB3	5.5	347.6
	HB3	69	HEM	QM1	6.5	1101.1
	HB3	69	HEM	HT2A	3.9	5861
	HB3	69	HEM	QT2	6.5	511
27 ASP-						
	HN	27	ASP-	HA	3.8	6337.1
	HN	27	ASP-	QB	4.4	5687.5
	HN	28	ALA	HN	3.4	1949
	HN	28	ALA	HA	5.5	284.9
	HN	28	ALA	QB	5.1	1484.7
	HN	29	CYSS	HN	5.5	589.4
	HN	69	HEM	HN	5.5	786.8
	HN	69	HEM	HT2A	5.5	195
	HA	27	ASP-	QB	3.9	3552
	HA	28	ALA	HN	4.2	3053.4
	HA	28	ALA	QB	6.5	308
	HA	29	CYSS	HN	4.9	2599.1
	HA	69	HEM	HN	4.1	7442.4
	HA	69	HEM	HA	5.5	261.8
	HA	69	HEM	HB2	5.4	1471.4
	HA	69	HEM	HB3	5.5	915.6
	HA	31	GLU-	HA	5.5	40.6
	HA	32	GLY	HN	5.5	438.2
	QB	28	ALA	HN	6.2	931
	QB	69	HEM	HN	6.5	356.7
28 ALA						
	HN	28	ALA	HA	3.4	934
	HN	28	ALA	QB	3.3	6600
	HN	29	CYSS	HN	3.2	5631
	HN	69	HEM	HN	5.3	1519.7
	HN	69	HEM	QM3	6.5	2082.2
	HN	70	HEM	QT4	6.5	326.9
	HA	28	ALA	QB	3.3	5322
	HA	29	CYSS	HN	4.4	2451.4
	HA	69	HEM	HN	5.5	332.5
	HA	70	HEM	QT4	6.5	1707.3
	QB	29	CYSS	HN	3.9	7490
	QB	69	HEM	HN	5.3	911
	QB	69	HEM	QM3	5.1	3700.4
	QB	70	HEM	QM3	6.5	632
	QB	70	HEM	QT4	5.4	9303
29 CYSS						
	HN	29	CYSS	HA	3.8	5732.3
	HN	29	CYSS	HB2	4.9	1315.3
	HN	29	CYSS	HB3	5.5	481.6
	HN	69	HEM	HN	3	3184
	HN	69	HEM	HA	5.5	468.3
	HN	69	HEM	HB2	4.9	1211.7
	HN	69	HEM	HB3	5.1	951.7
	HN	69	HEM	QM3	6.5	1605.9
	HN	70	HEM	QT4	6.5	221.2
	HA	29	CYSS	HB2	5.5	280
	HA	29	CYSS	HB3	5.1	1036
	HA	69	HEM	HN	4.1	3899.7
	HB2	69	HEM	HN	5.2	872.9
	HB2	69	HEM	HT4A	5	1430
	HB2	37	ILE	QD1	6.5	1633
	HB3	69	HEM	HN	5.1	1013
	HB3	69	HEM	HT4A	4.3	3504
	HB3	69	HEM	QT4	6.5	394.8
	HB3	37	ILE	QD1	6.5	1830
						
69 HEM						
	HN	69	HEM	HA	4	4472.3
	HN	69	HEM	HB2	3.8	5984.3
	HN	69	HEM	HB3	4	4065.6
	HN	31	GLU-	HN	5.4	691.6
	HA	69	HEM	HB2	3.6	7868
	HA	69	HEM	HB3	3.3	4611.8
	HA	31	GLU-	HN	3.4	2334
	HA	31	GLU-	HA	4.3	2611
	HA	31	GLU-	HB3	4.8	1462.3
	HA	34	PRO	HA	5.5	443.8
	HA	37	ILE	QD1	6.5	2692
	HB2	31	GLU-	HN	5	1166.2
	HB2	34	PRO	HA	5	2118.2
	HB2	34	PRO	HG3	5.2	1112.3
	HB2	34	PRO	HD3	5.5	531.3
	HB3	31	GLU-	HN	4.3	2927.4
	HB3	31	GLU-	HA	5.5	135.8
	HB3	31	GLU-	HB3	5.5	50.4
	HB3	34	PRO	HA	4	8185.8
	HB3	34	PRO	HG3	4.8	1824.3
	HB3	34	PRO	HD3	5.5	303.8
	HB3	35	ALA	HN	5.3	989.9
	HA71	69	HEM	HA72	2.3	334
	HA71	69	HEM	HB73	2.6	1735
	HA71	69	HEM	QM8	4	8595.5
	HA71	69	HEM	HA62	5.5	833.7
	HA71	35	ALA	HA	4.6	2354.1
	HA71	36	LYS+	HN	4.3	3241.7
	HA71	36	LYS+	HB2	5.5	694.4
	HA71	36	LYS+	HB3	4.6	2270.1
	HA71	36	LYS+	HG2	5.5	452.9
	HA72	69	HEM	HB73	3	2257
	HA72	69	HEM	QM8	4.8	7866.6
	HA72	35	ALA	HA	5	1437.1
	HA72	36	LYS+	HN	4.8	1807.4
	HA72	36	LYS+	HB2	5	1365.7
	HA72	36	LYS+	HB3	4.7	1949.5
	HA72	36	LYS+	HG2	5.5	620.9
	HB73	69	HEM	HB74	4.6	2328.2
	HB73	69	HEM	QM8	4.2	5330
	HB73	36	LYS+	HN	5.5	280.7
	QM8	69	HEM	HDM	4	9374.6
	QM8	69	HEM	QM1	5	6037.5
	QM8	34	PRO	HA	6.5	1603.6
	QM8	34	PRO	HG2	6.5	733.7
	QM8	34	PRO	HD2	5.8	6150.9
	QM8	34	PRO	HD3	6.3	3731.7
	QM8	35	ALA	HN	6.5	559.4
	QM8	35	ALA	HA	5.8	6308.4
	QM8	35	ALA	QB	6.5	1902.4
	QM8	36	LYS+	HN	6.5	1221.6
	HDM	69	HEM	QM1	4.3	3832
	QM1	69	HEM	HT2A	6.3	1910
	QM1	69	HEM	QT2	3.6	1199
	QM1	34	PRO	HG2	6.5	836.5
	QM1	34	PRO	HG3	6.5	292.6
	QM1	34	PRO	HD3	5.8	5954.2
	HT2A	69	HEM	QT2	3.7	9930
	HT2A	69	HEM	HAM	2.7	890
	HT2A	69	HEM	QM3	4.7	8465.1
	QT2	69	HEM	HAM	5.4	4181.8
	QT2	69	HEM	QM3	5.6	3591
	HAM	69	HEM	QM3	4.3	4177.1
	QM3	69	HEM	HT4A	5.8	3114.3
	QM3	70	HEM	QM3	6.5	260
	HT4A	69	HEM	QT4	4.3	3530
	HT4A	69	HEM	QM5	6.1	2302
	HT4A	37	ILE	QD1	6.5	254
	HT4A	70	HEM	QM3	6.5	2590.8
	QT4	69	HEM	QM5	4.9	6765
	QM5	69	HEM	HA61	5.4	4325
	QM5	69	HEM	HA62	4.4	2080
	QM5	69	HEM	HB63	5.2	5068
	QM5	69	HEM	HB64	5.9	2643
	QM5	37	ILE	HN	6.5	2205
	QM5	37	ILE	HB	5.1	2900
	QM5	37	ILE	QG2	6.1	4722
	QM5	37	ILE	QD1	6.5	2935
	QM5	39	ILE	HN	6.5	82
	QM5	39	ILE	HA	6.5	445
	QM5	39	ILE	HB	6.5	1157
	QM5	39	ILE	QG2	6.5	1191
	QM5	39	ILE	HG12	5.9	5801
	QM5	39	ILE	HG13	6.1	4687
	QM5	39	ILE	QD1	4.9	8050
	QM5	48	ALA	QB	6.5	781
	QM5	70	HEM	HT2A	6.5	710
	QM5	70	HEM	QT2	5.1	3263
	HA61	69	HEM	HA62	2.3	6830
	HA61	69	HEM	HB63	3	3150
	HA61	69	HEM	HB64	3.5	6636
	HA61	36	LYS+	HB2	3.8	7657
	HA61	37	ILE	HN	3.8	7028
	HA61	37	ILE	HB	4.8	1759
	HA61	37	ILE	HG13	5.3	980
	HA61	39	ILE	HG12	5.5	285
	HA61	39	ILE	HG13	5.5	639
	HA61	39	ILE	QD1	6.5	766
	HA62	69	HEM	HB63	3.3	8997
	HA62	69	HEM	HB64	3.7	5645
	HA62	36	LYS+	HB2	4.2	3799
	HA62	37	ILE	HN	3.8	7861
	HA62	37	ILE	HB	4.1	4686
	HA62	39	ILE	HG12	4.5	2817
	HA62	39	ILE	HG13	5.2	1044
	HA62	39	ILE	QD1	6.5	527
	HB63	37	ILE	HN	5.5	673
	HB63	37	ILE	HB	5.5	302
	HB63	39	ILE	HG12	5.5	498
	HB63	39	ILE	QD1	6.5	463
	HB63	70	HEM	QT2	6.5	363
	HB64	36	LYS+	HB2	4.5	2543.8
	HB64	37	ILE	HN	5.5	481
31 GLU-						
	HN	31	GLU-	HA	3.9	4945.5
	HN	31	GLU-	HB2	4.7	1541.4
	HN	31	GLU-	HB3	3.5	8967
	HN	32	GLY	HN	4	4634.7
	HA	31	GLU-	HB2	4.3	2677.5
	HA	31	GLU-	HB3	3.2	7990
	HA	32	GLY	HN	3.3	2978
	HB2	32	GLY	HN	4.9	1201.9
	HB3	32	GLY	HN	4.1	3738
32 GLY						
	HN	32	GLY	HA1	3.9	5154.8
	HN	32	GLY	HA2	4.5	1983.8
	HN	33	THR	HN	5.5	237.3
33 THR						
	HN	33	THR	HB	4.3	2935.8
	HN	33	THR	QG2	6.5	1409.8
	HA	34	PRO	HD2	5.5	421.4
	HB	33	THR	QG2	4.1	6324
	HB	34	PRO	HA	5.5	73.5
	QG2	34	PRO	HG2	6.5	2135
	QG2	35	ALA	QB	7.5	1281.7
34 PRO						
	HA	34	PRO	HB3	4.2	3204.6
	HA	34	PRO	HG2	5.5	581
	HA	34	PRO	HG3	5.5	476.7
	HA	34	PRO	HD2	5.5	906.5
	HA	34	PRO	HD3	5.5	751.1
	HA	35	ALA	HN	3.3	3020
	HA	35	ALA	QB	5.6	783.3
	HG2	34	PRO	HD2	5.1	1479.8
	HG2	34	PRO	HD3	2.9	3804
	HG3	34	PRO	HD2	5.5	779.8
	HG3	34	PRO	HD3	3.3	9002
35 ALA						
	HN	35	ALA	HA	4.4	2514.4
	HN	35	ALA	QB	4.2	4912.6
	HA	35	ALA	QB	3.3	2365
	HA	36	LYS+	HN	3.3	4007
	HA	36	LYS+	HA	5.5	357.7
	HA	36	LYS+	HB3	5.5	417.2
	HA	36	LYS+	HG2	5.5	508.9
	QB	36	LYS+	HN	3.4	7927
	QB	36	LYS+	HB3	6.5	836.5
36 LYS+						
	HN	36	LYS+	HA	3.8	6039.6
	HN	36	LYS+	HB2	4.7	1631
	HN	36	LYS+	HB3	3.2	5540
	HN	36	LYS+	HG2	2.9	5477
	HN	36	LYS+	HG3	5.5	913.5
	HN	37	ILE	HN	5.5	532
	HA	36	LYS+	HB2	3.4	612
	HA	36	LYS+	HB3	3.5	381
	HA	36	LYS+	HG2	3.5	7021
	HA	36	LYS+	HG3	5.5	1026.2
	HA	36	LYS+	HD2	5.4	1176.7
	HA	37	ILE	HN	2.9	8640
	HA	37	ILE	HA	5.5	518
	HA	37	ILE	HB	4.8	1424
	HB2	36	LYS+	HG2	2.9	5085
	HB2	36	LYS+	HG3	3	2271
	HB2	36	LYS+	HD2	3.1	1081
	HB2	36	LYS+	HE2	4.4	2767.8
	HB2	36	LYS+	HE3	3.9	4556.3
	HB2	37	ILE	HN	3.6	7706
	HB2	38	ALA	HA	5.5	894
	HB3	36	LYS+	HG2	3.1	815
	HB3	36	LYS+	HG3	4.5	2384.2
	HB3	37	ILE	HN	4.6	1808
	HG2	36	LYS+	HD2	3.6	6402.2
	HG2	36	LYS+	HD3	4.7	2165.1
	HG2	37	ILE	HN	5.1	1255
	HG3	36	LYS+	HD3	5.5	406.7
	HG3	36	LYS+	HE2	5.1	1527.4
	HG3	36	LYS+	HE3	4.8	1913.1
	HD2	36	LYS+	HE2	5	1602.3
	HD2	36	LYS+	HE3	5.4	1211.7
37 ILE						
	HN	37	ILE	HA	5.5	492
	HN	37	ILE	HB	3.5	9575
	HN	37	ILE	QG2	6.5	1019
	HN	37	ILE	HG12	5.3	1263
	HN	37	ILE	HG13	5	1682
	HN	37	ILE	QD1	6	2565
	HN	38	ALA	HN	5.5	239
	HA	37	ILE	HB	4	4589
	HA	37	ILE	QG2	4.4	1990
	HA	37	ILE	HG12	3.4	7951
	HA	37	ILE	HG13	3.9	4240
	HA	37	ILE	QD1	6.5	1151
	HA	38	ALA	HN	3.1	1380
	HB	37	ILE	QG2	3.9	1960
	HB	37	ILE	HG12	3.9	4228
	HB	37	ILE	HG13	3.6	5825
	HB	37	ILE	QD1	4.8	7469
	HB	38	ALA	HN	5.1	971
	HB	39	ILE	HG12	5.5	791
	HB	39	ILE	QD1	6.5	2808
	QG2	37	ILE	HG12	4.7	9009
	QG2	37	ILE	HG13	5.1	5917
	QG2	37	ILE	QD1	5.3	3820
	QG2	38	ALA	HN	5.2	1660
	QG2	38	ALA	QB	6.9	5464
	QG2	39	ILE	HG12	4.9	7270
	QG2	43	SER	HB3	6.5	2591
	HG12	37	ILE	QD1	4.7	8464
	HG12	38	ALA	HN	4.9	1600
	HG13	37	ILE	QD1	5.3	4723
	HG13	38	ALA	HN	5.5	270
	QD1	38	ALA	HN	6.5	411
	QD1	39	ILE	QD1	7.5	241
	QD1	48	ALA	QB	7.5	2766
38 ALA						
	HN	38	ALA	HA	3.2	6300
	HN	38	ALA	QB	3.3	1680
	HN	39	ILE	HN	4.9	1279
	HA	38	ALA	QB	3.3	4870
	HA	39	ILE	HN	2.8	6030
	HA	39	ILE	HA	5.2	908
	HA	39	ILE	HB	4.7	1720
	HA	39	ILE	QG2	6.5	846
	HA	39	ILE	HG12	4.8	1754
	HA	39	ILE	QD1	6.5	1158
	QB	39	ILE	HN	3.9	7139
39 ILE						
	HN	39	ILE	HA	4	4626
	HN	39	ILE	HB	3.2	6370
	HN	39	ILE	QG2	5.5	3801
	HN	39	ILE	HG12	3.3	8322
	HN	39	ILE	HG13	3.8	5078
	HN	39	ILE	QD1	5.8	2998
	HN	40	ASP-	HN	4.9	1320
	HA	39	ILE	HB	3.9	5257
	HA	39	ILE	QG2	4.4	2530
	HA	39	ILE	HG12	4.3	2876
	HA	39	ILE	HG13	4.5	2425
	HA	39	ILE	QD1	3.8	3860
	HA	40	ASP-	HN	3	4460
	HA	43	SER	HB2	5.5	387
	HA	44	ALA	HN	4.8	1025
	HA	44	ALA	QB	6.5	608
	HA	48	ALA	QB	6.5	1912
	HA	70	HEM	QT2	6.5	427
	HA	71	HEM	QM5	6.5	1055.7
	HB	39	ILE	QG2	3.7	9520
	HB	39	ILE	HG12	2.7	460
	HB	39	ILE	HG13	2.8	7400
	HB	39	ILE	QD1	4.8	8004
	HB	40	ASP-	HN	4.4	2415
	HB	44	ALA	QB	6.5	923
	HB	70	HEM	QT2	6.5	1228
	HB	71	HEM	QM5	6.5	3168.9
	QG2	39	ILE	HG12	4.5	320
	QG2	39	ILE	HG13	4.2	4620
	QG2	39	ILE	QD1	4.7	8200
	QG2	40	ASP-	HN	5.5	8444
	QG2	40	ASP-	HA	6.3	3770
	QG2	43	SER	HB3	6.5	2011
	QG2	44	ALA	HN	6.5	1507
	QG2	44	ALA	HA	6.5	1390
	QG2	44	ALA	QB	6.2	1840
	QG2	48	ALA	QB	7.5	2438
	QG2	70	HEM	QM1	6.5	66
	QG2	70	HEM	QT2	5.4	9138
	QG2	71	HEM	QM5	5	4807.1
	QG2	71	HEM	HA61	6.5	3076
	QG2	71	HEM	HA62	6.5	2787
	QG2	71	HEM	HB63	6.5	500
	QG2	71	HEM	HB64	6.5	2217
	HG12	39	ILE	QD1	3.8	3820
	HG12	40	ASP-	HN	5.5	275
	HG12	70	HEM	QT2	6.4	3524
	HG13	39	ILE	QD1	3.6	3080
	HG13	40	ASP-	HN	5.5	457
	HG13	70	HEM	QT2	6.1	4495
	HG13	71	HEM	QM5	6.5	814.8
	QD1	40	ASP-	HN	6.2	4229
	QD1	43	SER	HB2	6.5	2580
	QD1	43	SER	HB3	6.5	2564
	QD1	44	ALA	HN	6.5	608
	QD1	44	ALA	HA	6.5	1674
	QD1	44	ALA	QB	6.9	5408
	QD1	48	ALA	HN	6.5	188
	QD1	48	ALA	QB	5.5	320
	QD1	70	HEM	QT2	4.9	6390
	QD1	71	HEM	QM5	6.5	2213.4
40 ASP-						
	HN	40	ASP-	HA	3.7	6842
	HN	40	ASP-	HB2	4.6	1827
	HN	40	ASP-	HB3	4.9	1203
	HN	43	SER	HN	5.2	1815
	HN	43	SER	HB2	5.5	298
	HN	44	ALA	HN	4.5	4313
	HN	44	ALA	QB	5.3	867
	HN	48	ALA	QB	6.5	419
	HN	71	HEM	QM5	6.5	830.6
	HA	40	ASP-	HB2	3.2	7490
	HA	40	ASP-	HB3	3.2	6710
	HA	41	LYS+	HN	3.1	8640
	HA	41	LYS+	QG	6.5	309.5
	HA	71	HEM	HA61	5.5	166
	HA	71	HEM	HA62	4.7	2023
	HA	71	HEM	HB63	5.5	777
	HA	71	HEM	HB64	5	1383
	HB2	41	LYS+	HN	3.3	5220
	HB2	42	LYS+	HN	5	2279
	HB3	41	LYS+	HN	3.7	6858
	HB3	42	LYS+	HN	5.5	1123
41 LYS+						
	HN	41	LYS+	HA	4	4155
	HN	41	LYS+	QB	4.4	6200
	HN	41	LYS+	QG	4.9	4462.5
	HN	42	LYS+	HN	4	4296
	HA	41	LYS+	QB	4.3	3783
	HA	41	LYS+	QG	5.1	2464.4
	HA	42	LYS+	HN	4.9	1220.8
	HA	44	ALA	QB	4.9	1360
	QB	41	LYS+	QG	5.4	7533.7
	QB	42	LYS+	HN	5	4365.9
	QB	44	ALA	HN	6.5	115
	QG	42	LYS+	HN	6.1	1308.3
42 LYS+						
	HN	42	LYS+	HA	3.6	8614
	HN	42	LYS+	QB	3.8	6830
	HN	42	LYS+	QG	4.8	4674.5
	HN	43	SER	HN	3.4	750
	HN	43	SER	HA	5	1103
	HN	44	ALA	HN	5.5	898
	HA	42	LYS+	QB	4.4	980
	HA	42	LYS+	QG	4.5	4585.5
	HA	43	SER	HN	4.6	1825
	HA	44	ALA	HN	5.5	303
	HA	45	HIS	HN	5.5	786
	HA	45	HIS	HB2	4.9	2419.2
	HA	45	HIS	HB3	5.5	973.1
	QB	42	LYS+	QG	5.3	8715
	QB	43	SER	HN	4.9	4697
	QG	42	LYS+	HD2	4.4	7640
	QG	43	SER	HN	6.5	529.5
43 SER						
	HN	43	SER	HA	3.9	5222
	HN	43	SER	HB2	3.7	6829
	HN	43	SER	HB3	4.1	3537
	HN	44	ALA	HN	2.9	8060
	HA	43	SER	HB2	4.3	2903
	HA	43	SER	HB3	4.5	2071
	HA	44	ALA	HN	4.5	2025
	HA	46	LYS+	HN	4.6	3841
	HA	47	ASP-	HN	5.1	1868
	HA	48	ALA	HN	4	3011
	HB2	44	ALA	HN	4.7	1577
	HB2	48	ALA	HN	5.5	437
	HB2	48	ALA	QB	5.6	7517
	HB3	44	ALA	HN	4.8	1459
	HB3	48	ALA	HN	4.7	2115
	HB3	48	ALA	QB	4.8	8390
44 ALA						
	HN	44	ALA	HA	3.7	7322
	HN	44	ALA	QB	3.3	9935
	HN	45	HIS	HN	3.9	4896
	HN	48	ALA	QB	4.9	1488
	HN	71	HEM	QM5	6.5	674.9
	HA	44	ALA	QB	3.3	6751
	HA	45	HIS	HN	4.8	1396
	HA	48	ALA	QB	3.6	8868
	HA	50	LYS+	HG3	5.5	186
	HA	71	HEM	QM5	6.5	2280.6
	QB	45	HIS	HN	4.1	5622
	QB	45	HIS	HB2	6.5	306.6
	QB	45	HIS	HB3	6.5	62.4
	QB	48	ALA	QB	7.5	1253
	QB	50	LYS+	HN	6.5	286
	QB	70	HEM	QT2	6.5	725
	QB	71	HEM	QM5	5	4544.6
	QB	71	HEM	HA62	6.5	1436.7
45 HIS						
	HN	45	HIS	HA	3.8	5850.6
	HN	45	HIS	HB2	3.7	6554.1
	HN	45	HIS	HB3	4	4323.9
	HN	46	LYS+	HN	3.4	2540
	HN	48	ALA	QB	6.5	34
	HA	45	HIS	HB2	4.4	2486.4
	HA	45	HIS	HB3	4	4454.1
	HA	46	LYS+	HN	4.3	2856
	HA	50	LYS+	HN	4.9	953
	HA	50	LYS+	HB2	4.6	2225.3
	HA	50	LYS+	HB3	5.1	1215
	HA	50	LYS+	HG2	5.5	606.2
	HB2	46	LYS+	HN	4.6	1937.9
	HB3	46	LYS+	HN	5.2	857.9
46 LYS+						
	HN	46	LYS+	HA	3.8	6181
	HN	46	LYS+	HB2	3.9	4942
	HN	46	LYS+	HB3	4	4061
	HN	46	LYS+	HG2	5.5	1144
	HN	46	LYS+	HG3	4	4085
	HN	47	ASP-	HN	4.4	2361
	HN	48	ALA	HN	4.6	3488
	HN	48	ALA	QB	5.8	490
	HN	50	LYS+	HN	5.5	812
	HN	50	LYS+	HB3	5.5	1096
	HA	46	LYS+	HB2	3.4	790
	HA	46	LYS+	HB3	3.6	7786
	HA	46	LYS+	HG2	3	2770
	HA	46	LYS+	HG3	3.7	5539
	HA	47	ASP-	HN	4.5	2224
	HA	47	ASP-	HA	4.7	1544
	HB2	46	LYS+	HG2	3.3	8724
	HB2	46	LYS+	HG3	3.9	4606
	HB2	47	ASP-	HN	3.4	1650
	HB3	46	LYS+	HG2	2.9	4260
	HB3	46	LYS+	HG3	3.8	4809
	HB3	47	ASP-	HN	3	7180
	HB3	48	ALA	HN	5.5	860
	HG2	47	ASP-	HN	3.9	6247
	HD2	47	ASP-	HN	5.1	1288
47 ASP-						
	HN	47	ASP-	HA	4	4050
	HN	47	ASP-	HB2	3.5	9770
	HN	47	ASP-	HB3	3.1	2250
	HN	48	ALA	HN	3.1	8530
	HN	48	ALA	QB	6.3	378
	HA	47	ASP-	HB2	3.3	2920
	HA	47	ASP-	HB3	3.7	6491
	HA	48	ALA	HN	4.7	1620
	HA	51	THR	HB	3.8	890
	HA	51	THR	QG2	6	5075
	HB2	48	ALA	HN	5.1	954.8
	HB3	48	ALA	HN	4.3	2954.7
48 ALA						
	HN	48	ALA	HA	3.5	584
	HN	48	ALA	QB	3.3	500
	HA	48	ALA	QB	3.3	8940
	HA	52	CYSS	HN	5.5	1007
	HA	70	HEM	QM3	6.5	393
	QB	50	LYS+	HN	6.3	305
	QB	70	HEM	HT2A	6.5	196
	QB	70	HEM	QT2	6.5	2246
49 CYSS						
	HB2	71	HEM	HT4A	5.5	590.1
	HB3	51	THR	HN	4.7	3240
	HB3	70	HEM	QM1	6.5	1715.7
	HB3	70	HEM	QT2	6.5	370
50 LYS+						
	HN	50	LYS+	HA	5.5	234
	HN	50	LYS+	HB2	3.3	3750
	HN	50	LYS+	HB3	3.5	60
	HN	50	LYS+	HG2	3.9	4233
	HN	50	LYS+	HG3	2.9	3820
	HN	50	LYS+	QD	6.5	757.5
	HN	50	LYS+	HE2	5.5	440
	HN	50	LYS+	HE3	5.5	698
	HN	51	THR	HN	4	4506
	HN	70	HEM	HAM	5.5	276
	HA	50	LYS+	HB2	4.6	1767.5
	HA	50	LYS+	HB3	4.2	3264
	HA	50	LYS+	HG2	4.7	2149.7
	HA	51	THR	HN	4.2	3008
	HB2	50	LYS+	QD	5	4116
	HB2	50	LYS+	HE2	4.5	2511.6
	HB2	50	LYS+	HE3	3.4	7392
	HB2	51	THR	HN	4.3	2933
	HB3	50	LYS+	HG2	3.4	8069
	HB3	50	LYS+	QD	6.4	1215
	HB3	50	LYS+	HE2	3.3	8407
	HB3	50	LYS+	HE3	3.8	4768
	HB3	51	THR	HN	3.7	6469
	HG2	50	LYS+	QD	4.6	6037.5
	HG2	71	HEM	QM3	6.5	2417.8
	HD2	50	LYS+	HE2	4.9	1717.8
	QD	50	LYS+	HE2	6.5	565.6
	QD	50	LYS+	HE3	5.9	1758.1
	QD	71	HEM	QT2	7.5	0
	QD	71	HEM	QM3	7.5	1503.6
51 THR						
	HN	51	THR	HA	3.7	7334
	HN	51	THR	HB	3.3	3470
	HN	51	THR	QG2	5.6	3532
	HN	52	CYSS	HN	3.9	5039
	HN	70	HEM	HN	4.6	3683
	HA	51	THR	HB	4.5	1999
	HA	51	THR	QG2	4.2	4890
	HA	52	CYSS	HN	4.7	1693
	HA	54	LYS+	HN	5.1	2055
	HA	54	LYS+	HG3	5.5	538
	HA	54	LYS+	HD2	5.5	782
	HB	51	THR	QG2	4.2	5050
	HB	52	CYSS	HN	3.8	6236
	QG2	52	CYSS	HN	6	4990
	QG2	54	LYS+	HD2	5.5	8836
52 CYSS						
	HN	52	CYSS	HA	3.7	7333
	HN	52	CYSS	HB2	3.3	3090
	HN	52	CYSS	HB3	4.1	3488
	HN	70	HEM	HN	4.8	1396
	HN	70	HEM	QM3	6.5	2054.7
	HN	70	HEM	QT4	6.5	797
	HA	52	CYSS	HB2	3.4	1600
	HA	52	CYSS	HB3	4.2	3163
	HA	70	HEM	HN	5	1141
	HA	70	HEM	QM3	6.5	536.1
	HB2	70	HEM	HN	4.4	2313
	HB2	70	HEM	QM3	5.5	8226
	HB2	70	HEM	QT4	5.5	8148
	HB3	70	HEM	HN	4.5	2078
	HB3	70	HEM	QM3	6.5	2520
	HB3	70	HEM	QT4	5	5090
70 HEM						
	HN	70	HEM	HB2	4.5	2196.6
	HN	70	HEM	HB3	5.5	379.7
	HN	54	LYS+	HN	3.9	4940
	HN	55	SER	HN	5	2354
	HB2	54	LYS+	HN	4.7	1596.2
	HB2	54	LYS+	HG2	3.6	596.6
	HB3	54	LYS+	HN	5.5	417.3
	HB3	54	LYS+	HG3	3.9	5980.8
	HA71	70	HEM	HB73	5.5	751.8
	HA71	70	HEM	HB74	5.5	620.2
	HA72	70	HEM	HB73	4.7	2074.1
	HA72	70	HEM	HB74	4.7	2088.1
	HA72	70	HEM	QM8	5.6	3509.8
	HA72	70	HEM	HA61	5.1	1501.3
	HB73	70	HEM	HB74	2.3	425
	HB73	70	HEM	QM8	5.6	3720.5
	HB74	70	HEM	QM8	5.7	3229.1
	QM8	70	HEM	QM1	5.4	4230
	QM8	65	CYSS	HA	6.1	4429.6
	QM1	70	HEM	QT2	4.4	2126
	QM1	71	HEM	HT4A	6.2	4044
	QM1	71	HEM	QM5	6.1	4655.7
	HT2A	70	HEM	QT2	4.8	7998
	HT2A	70	HEM	HAM	4.8	1867
	HT2A	70	HEM	QM3	6.5	1511
	QT2	71	HEM	QM5	6.5	1780.8
	HAM	70	HEM	QM3	4.9	7194
	QM3	70	HEM	QT4	3.5	5940
	HBM	70	HEM	QM5	6.5	1218.8
	QM5	70	HEM	HB64	5.6	3700.2
	HA61	70	HEM	HB64	2.6	4297
54 LYS+						
	HN	54	LYS+	HB2	3.2	6500
	HN	54	LYS+	HB3	3.6	8182
	HN	54	LYS+	HG2	5.5	1076
	HN	54	LYS+	HG3	3.9	4567
	HN	54	LYS+	HD2	5.5	620
	HN	55	SER	HN	4.1	3563.7
	HN	55	SER	HB3	4.9	1300.6
	HN	56	ASN	HN	4.8	2937.9
	HA	54	LYS+	HB2	3.3	5000
	HA	54	LYS+	HG2	3.1	1550
	HA	54	LYS+	HG3	3.2	460
	HA	54	LYS+	HD3	2.8	7040
	HB2	54	LYS+	HG3	2.4	562
	HB2	54	LYS+	HD2	2.6	1380
	HB2	55	SER	HN	4	4412.1
	HB2	56	ASN	HN	5	2222.5
	HB3	54	LYS+	HG2	3.3	8274
	HB3	54	LYS+	HG3	2.5	5564
	HB3	55	SER	HN	5.5	499.8
	HG2	54	LYS+	HD2	3	2920
	HG2	54	LYS+	HD3	3.7	5670.7
	HG3	54	LYS+	HD2	3.4	8192
	HG3	54	LYS+	HD3	5.5	0
	HG3	55	SER	HN	5.5	455.7
55 SER						
	HN	55	SER	HB2	4.9	1232.7
	HN	55	SER	HB3	3.7	6624.8
	HN	56	ASN	QB	6.2	891.1
	HN	56	ASN	HD21	5.5	219.8
	HA	55	SER	HB2	4.9	1190
	HB2	56	ASN	HN	5.4	688.1
	HB3	56	ASN	HN	4	4171.3
	HB3	56	ASN	HD21	5.5	602.7
56 ASN						
	HN	56	ASN	HA	5.1	1044.4
	HN	56	ASN	QB	4.9	2699.9
	HN	56	ASN	HD21	5.5	865.9
	HN	56	ASN	HD22	5.5	330.4
	HN	57	ASN	HN	4.2	3152.8
	HN	58	GLY	HN	5.5	424.2
	HA	56	ASN	QB	4	2026
	HA	57	ASN	HN	5.5	389.2
	QB	56	ASN	HD21	4.4	8059.8
	QB	56	ASN	HD22	5.4	2815.1
	QB	57	ASN	HN	4.4	822
	QB	58	GLY	HN	6.5	781.2
	HD21	57	ASN	HN	5.5	581.7
	HD21	57	ASN	HD21	4.7	2027.9
57 ASN						
	HN	57	ASN	HA	4.3	2597.7
	HN	57	ASN	HB2	4.2	3280.2
	HN	57	ASN	HB3	3.8	5638.5
	HN	57	ASN	HD21	5.5	55.3
	HN	58	GLY	HN	4.2	3255
	HA	58	GLY	HN	4.6	1913.1
	HB2	57	ASN	HD21	4.8	1895.6
	HB2	57	ASN	HD22	5.5	683.9
	HB2	58	GLY	HN	5.5	288.4
	HB3	57	ASN	HD21	3.3	8337
	HB3	57	ASN	HD22	5.4	1180.2
	HB3	58	GLY	HN	5.5	583.1
59 PRO						
	HA	60	THR	HN	5.5	454.3
	HA	61	LYS+	HN	5.5	968.1
	HB2	59	PRO	QD	6	1577.1
	HB2	60	THR	HN	4.7	1614.9
	HB2	64	GLY	HN	3.9	6364
	HB2	64	GLY	HA1	4.2	3876.6
	HB2	64	GLY	HA2	3.5	2558
	HB2	65	CYSS	HN	5.5	554
	HB2	71	HEM	QM3	6.5	1143.1
	HB3	59	PRO	QD	6.5	104
	HB3	64	GLY	HA1	4.6	2214.8
60 THR						
	HN	60	THR	HA	4.4	2352
	HN	60	THR	HB	5.3	798
	HN	61	LYS+	HN	4.1	3966.9
	HA	60	THR	HB	4.2	3024.7
	HA	61	LYS+	HN	4.2	3213.7
	HA	71	HEM	QM3	6	5009.9
	HB	61	LYS+	HN	5.5	412.3
61 LYS+						
	HN	61	LYS+	HA	4.2	3241
	HN	61	LYS+	HB2	4.1	3777.9
	HN	61	LYS+	HB3	3.3	3937
	HN	61	LYS+	QG	6.4	1209.6
	HN	62	CYSS	HN	5.5	423.5
	HN	64	GLY	HN	5	2353
	HN	71	HEM	QM3	6.5	411.6
	HA	61	LYS+	HB2	3.6	8274
	HA	61	LYS+	HB3	3.6	8911
	HA	61	LYS+	QG	4.9	2901.2
	HA	62	CYSS	HN	3.3	3230
	HA	62	CYSS	HB2	5.2	862.4
	HA	71	HEM	QM3	6.5	302.4
	HB2	61	LYS+	QG	4.2	9296
	HB2	62	CYSS	HN	3.9	4673.2
	HB2	63	GLY	HN	5.5	597.1
	HB2	64	GLY	HN	5.5	576
	HB3	61	LYS+	QG	3.9	5683.5
	HB3	61	LYS+	QD	6.5	620.6
	HB3	62	CYSS	HN	4.3	2725.1
	HB3	63	GLY	HN	5.5	405.3
	QG	61	LYS+	QD	7.5	324.5
	QG	62	CYSS	HN	6.4	887.9
62 CYSS						
	HN	62	CYSS	HA	3.9	4977
	HN	62	CYSS	HB2	3.9	5052.6
	HN	62	CYSS	HB3	4.4	2493.4
	HN	63	GLY	HN	5.4	675.5
	HN	64	GLY	HN	5.3	1496
	HN	71	HEM	QM1	6.5	532.1
	HN	71	HEM	HT2A	4.2	4132.8
	HN	71	HEM	QT2	6.5	1777.3
	HN	71	HEM	QM3	6.5	713.3
	HA	62	CYSS	HB2	3.7	6491.1
	HA	62	CYSS	HB3	2.6	7876
	HA	63	GLY	HN	3.9	5333.3
	HA	63	GLY	HA1	5	1181
	HA	63	GLY	HA2	5.1	1011.5
	HA	71	HEM	QM1	6.5	2046
	HB2	63	GLY	HN	5.5	294.7
	HB2	64	GLY	HN	5.5	948
	HB2	65	CYSS	HN	5.5	288
	HB2	71	HEM	QM1	6.5	958.9
	HB2	71	HEM	HT2A	4.2	4170.6
	HB2	71	HEM	QT2	6.5	777
	HB3	63	GLY	HN	5	1101.1
	HB3	63	GLY	HA2	5.5	143.5
	HB3	71	HEM	QM1	6.3	3687.6
	HB3	71	HEM	HT2A	4	5597.2
63 GLY						
	HN	63	GLY	HA1	3.9	5104
	HN	63	GLY	HA2	3.6	7616
	HN	64	GLY	HN	4.3	2634
	HA1	64	GLY	HN	4.8	1409
	HA1	65	CYSS	HN	5.5	313
	HA1	71	HEM	HN	5.1	1862
	HA1	71	HEM	HB2	4.9	2407
	HA2	64	GLY	HN	4.2	3027
	HA2	65	CYSS	HN	5.5	834
	HA2	71	HEM	HN	5.5	1196
	HA2	71	HEM	HB2	5.5	441
64 GLY						
	HN	64	GLY	HA1	3.4	1020
	HN	64	GLY	HA2	3.1	2160
	HN	65	CYSS	HN	3.2	7580
	HN	71	HEM	HN	5	2334
	HA2	65	CYSS	HN	4.3	2840
65 CYSS						
	HN	65	CYSS	HA	5.3	814
	HN	65	CYSS	HB2	4.5	2147
	HN	65	CYSS	HB3	4.9	1213
	HN	71	HEM	HN	3.3	4270
	HN	71	HEM	HB2	5.3	775
	HN	71	HEM	QM3	6.5	400
	HA	65	CYSS	HB2	4.2	3334.1
	HA	65	CYSS	HB3	3.8	5718.3
	HA	71	HEM	HN	5.5	69
	HB2	71	HEM	HN	4.3	2886
	HB3	71	HEM	HN	5.2	888
71 HEM						
	HN	71	HEM	HA	4.3	2840
	HN	71	HEM	HB2	3.7	6570
	HN	71	HEM	HB3	4	4047
	HN	67	ILE	HN	5.5	628
	HA	71	HEM	HB2	4	4414
	HA	71	HEM	HB3	3.6	7614
	HA	67	ILE	HN	2.9	1210
	HA	67	ILE	HA	5.5	634
	HA	67	ILE	HB	4.9	1285
	HA	67	ILE	HG13	5.5	572
	HB2	67	ILE	HN	4.9	1282
	HB3	67	ILE	HN	4.6	1914
	HA71	71	HEM	HA72	2.3	3428
	HA71	71	HEM	HB73	3.6	6171.9
	HA71	71	HEM	HB74	3.5	7137.9
	HA71	71	HEM	QM8	5	6447
	HA71	71	HEM	HA62	5.5	592.2
	HA72	71	HEM	HB73	3.2	9996
	HA72	71	HEM	HB74	4.3	3110.8
	HA72	71	HEM	QM8	4.4	1515
	HB73	71	HEM	HB74	2.3	9630
	HB73	71	HEM	QM8	4.6	9286.2
	QM8	71	HEM	HDM	4	8816
	QM8	71	HEM	QM1	5.3	4836.3
	HDM	71	HEM	QM1	3.9	821.5
	QM1	71	HEM	HT2A	6.5	1117.2
	QM1	71	HEM	QT2	3.8	4066
	HT2A	71	HEM	QT2	4.8	7476
	HT2A	71	HEM	QM3	5.9	2635.5
	HAM	71	HEM	QM3	5.5	4013.8
	QM3	71	HEM	HT4A	6.5	165.2
	HT4A	71	HEM	QM5	5.9	2776.2
	QM5	71	HEM	HA61	5.6	3616.2
	QM5	71	HEM	HA62	5.6	3721.2
	QM5	71	HEM	HB63	5.4	4300.8
	QM5	71	HEM	HB64	6.1	2322.6
	HGM	71	HEM	HA61	5.5	763.7
	HGM	71	HEM	HA62	3.9	4277.7
	HGM	71	HEM	HB64	5	1573.6
	HA61	71	HEM	HA62	2.6	4549
	HA61	71	HEM	HB63	4.1	3526.6
	HA61	71	HEM	HB64	4.3	3089.1
	HA62	71	HEM	HB63	3.8	5073.6
	HA62	71	HEM	HB64	3.5	7238
	HB63	71	HEM	HB64	2.3	8241
67 ILE						
	HN	67	ILE	HA	3.6	7749
	HN	67	ILE	HB	3.3	3540
	HN	67	ILE	HG12	4	4072
	HN	67	ILE	HG13	3.5	6811
	HN	67	ILE	QG1	6.5	958.5
	HN	67	ILE	QD1	6.5	1484
	HN	68	LYS+	HN	4.9	1337
	HA	67	ILE	HB	3.9	5329
	HA	67	ILE	HG12	3.9	4305
	HA	67	ILE	HG13	4	4201
	HA	67	ILE	QG1	4.2	6435
	HA	67	ILE	QD1	4.6	9494
	HA	68	LYS+	HN	2.9	350
	HB	67	ILE	HG12	3.3	8478
	HB	67	ILE	HG13	3.8	5057
	HB	67	ILE	QG1	4.2	155
	HB	67	ILE	QD1	6.1	2315
	HB	68	LYS+	HN	4.9	1279
	HB	68	LYS+	HA	5	1177
	HG12	67	ILE	QG1	5.6	2192
	HG12	67	ILE	QD1	4.8	7463
	HG13	67	ILE	QG1	6	1650.5
	HG13	67	ILE	QD1	5.1	5638
	QG1	67	ILE	QD1	5.5	435
	QG1	68	LYS+	HN	5.7	2097
	QD1	68	LYS+	HN	6.5	1183
68 LYS+						
	HN	68	LYS+	HA	4.3	2905
	HN	68	LYS+	HB2	4.1	3528
	HN	68	LYS+	HB3	3.6	8240
	HN	68	LYS+	HG2	3.5	7207
	HA	68	LYS+	HB2	3.8	5570.6
	HA	68	LYS+	HB3	4.2	3442.6
	HA	68	LYS+	HG2	3.2	346
	HB2	68	LYS+	HG2	2.5	5417
	HB3	68	LYS+	HG2	3	2075


Table S2. Pseudocontact shift values (pcs) measured for the double mutant K910A of D. acetoxidans cytochrome c7, at pH 6.5, T 298K.						
						
Res.num.	Res.name	Atom.name	pcs	multiplicity	tolerance	weight
2	ASP	HN	2.08	1	0.5	1
2	ASP	HA	4.343	1	0.3	1
3	VAL	HN	2.278	1	0.5	1
3	VAL	HA	2.568	1	0.3	1
4	VAL	HN	1.806	1	0.5	1
4	VAL	HA	0.929	1	0.3	1
4	VAL	HB	0.86	1	0.3	1
5	THR	HN	0.53	1	0.5	1
5	THR	HA	0.455	1	0.3	1
5	THR	HB	0.505	1	0.3	1
5	THR	HG21	0.665	3	0.3	1
5	THR	HG22	0.665	1	0.3	1
5	THR	HG23	0.665	1	0.3	1
6	TYR	HN	0.294	1	0.5	1
6	TYR	HA	0.76	1	0.3	1
7	GLU	HN	0.192	1	0.5	1
7	GLU	HA	0.88	1	0.3	1
8	ASN	HN	1.101	1	0.5	1
8	ASN	HA	-0.062	1	0.3	1
9	ALA	HN	-0.367	1	0.5	1
9	ALA	HA	0.448	1	0.3	1
10	ALA	HN	0.923	1	0.5	1
10	ALA	HA	0.961	1	0.3	1
11	GLY	HN	2.926	1	0.5	1
12	ASN	HN	2.097	1	0.5	1
12	ASN	HA	2.479	1	0.3	1
13	VAL	HN	2.061	1	0.5	1
13	VAL	HA	2.225	1	0.3	1
13	VAL	HB	3.572	1	0.3	1
14	THR	HN	0.689	1	0.5	1
14	THR	HA	0.458	1	0.3	1
14	THR	HB	0.162	1	0.3	1
14	THR	HG21	0.586	3	0.3	1
14	THR	HG22	0.586	1	0.3	1
14	THR	HG23	0.586	1	0.3	1
15	PHE	HN	0.655	1	0.5	1
15	PHE	HA	0.482	1	0.3	1
15	PHE	HZ	-3.609	1	0.3	1
16	ASP	HN	3.165	1	0.5	1
18	LYS	HN	4.934	1	0.5	1
18	LYS	HA	3.86	1	0.3	1
19	ALA	HN	3.582	1	0.5	1
19	ALA	HA	1.974	1	0.3	1
19	ALA	HB1	2.231	3	0.3	1
19	ALA	HB2	2.231	1	0.3	1
19	ALA	HB3	2.231	1	0.3	1
21	ALA	HN	2.982	1	0.5	1
21	ALA	HA	-1.513	1	0.3	1
21	ALA	HB1	-0.579	3	0.3	1
21	ALA	HB2	-0.579	1	0.3	1
21	ALA	HB3	-0.579	1	0.3	1
22	GLU	HN	1.347	1	0.5	1
22	GLU	HA	0.125	1	0.3	1
23	LYS	HN	0.878	1	0.5	1
23	LYS	HA	0.309	1	0.3	1
24	LEU	HN	-0.041	1	0.5	1
24	LEU	HA	-0.37	1	0.3	1
24	LEU	HG	0.301	1	0.3	1
25	GLY	HN	-0.463	1	0.5	1
27	ASP	HN	-0.128	1	0.5	1
27	ASP	HA	1.374	1	0.3	1
28	ALA	HN	-0.49	1	0.5	1
28	ALA	HA	-0.441	1	0.3	1
28	ALA	HB1	-1.263	3	0.3	1
28	ALA	HB2	-1.263	1	0.3	1
28	ALA	HB3	-1.263	1	0.3	1
31	GLU	HN	3.008	1	0.5	1
31	GLU	HA	1.572	1	0.3	1
32	GLY	HN	1.548	1	0.5	1
33	THR	HN	0.957	1	0.5	1
33	THR	HA	0.84	1	0.3	1
33	THR	HB	0.715	1	0.3	1
33	THR	HG21	0.286	3	0.3	1
33	THR	HG22	0.286	1	0.3	1
33	THR	HG23	0.286	1	0.3	1
34	PRO	HA	2.809	1	0.3	1
35	ALA	HN	4.431	1	0.5	1
35	ALA	HB1	1.09	3	0.3	1
35	ALA	HB2	1.09	1	0.3	1
35	ALA	HB3	1.09	1	0.3	1
36	LYS	HN	-0.987	1	0.5	1
36	LYS	HA	-4.358	1	0.3	1
37	ILE	HN	-4.458	1	0.5	1
37	ILE	HA	-0.762	1	0.3	1
37	ILE	HB	-4.092	1	0.3	1
37	ILE	HG21	-0.905	3	0.3	1
37	ILE	HG22	-0.905	1	0.3	1
37	ILE	HG23	-0.905	1	0.3	1
37	ILE	HD11	0.637	3	0.3	1
37	ILE	HD12	0.637	1	0.3	1
37	ILE	HD13	0.637	1	0.3	1
38	ALA	HN	-1.001	1	0.5	1
38	ALA	HA	-1.345	1	0.3	1
38	ALA	HB1	-0.742	3	0.3	1
38	ALA	HB2	-0.742	1	0.3	1
38	ALA	HB3	-0.742	1	0.3	1
39	ILE	HN	-1.484	1	0.5	1
39	ILE	HA	-1.646	1	0.3	1
39	ILE	HB	-1.955	1	0.3	1
39	ILE	HG21	-2.469	3	0.3	1
39	ILE	HG22	-2.469	1	0.3	1
39	ILE	HG23	-2.469	1	0.3	1
39	ILE	HD11	-3.035	3	0.3	1
39	ILE	HD12	-3.035	1	0.3	1
39	ILE	HD13	-3.035	1	0.3	1
40	ASP	HN	-1.212	1	0.5	1
40	ASP	HA	-1.599	1	0.3	1
41	LYS	HN	-1.474	1	0.5	1
41	LYS	HA	-0.952	1	0.3	1
42	LYS	HN	0.71	1	0.5	1
42	LYS	HA	2.909	1	0.3	1
43	SER	HN	0.494	1	0.5	1
43	SER	HA	0.449	1	0.3	1
44	ALA	HN	-0.005	1	0.5	1
44	ALA	HA	-1.703	1	0.3	1
44	ALA	HB1	-3.154	3	0.3	1
44	ALA	HB2	-3.154	1	0.3	1
44	ALA	HB3	-3.154	1	0.3	1
46	LYS	HN	1.756	1	0.5	1
46	LYS	HA	1.378	1	0.3	1
47	ASP	HN	0.345	1	0.5	1
47	ASP	HA	-0.383	1	0.3	1
48	ALA	HN	-0.734	1	0.5	1
48	ALA	HA	-2.445	1	0.3	1
48	ALA	HB1	-2.168	3	0.3	1
48	ALA	HB2	-2.168	1	0.3	1
48	ALA	HB3	-2.168	1	0.3	1
50	LYS	HN	-0.097	1	0.5	1
50	LYS	HA	2.956	1	0.3	1
51	THR	HN	0.39	1	0.5	1
51	THR	HA	0.104	1	0.3	1
51	THR	HB	0.445	1	0.3	1
51	THR	HG21	0.1	3	0.3	1
51	THR	HG22	0.1	1	0.3	1
51	THR	HG23	0.1	1	0.3	1
54	LYS	HN	1.385	1	0.5	1
54	LYS	HA	1.216	1	0.3	1
55	SER	HN	0.495	1	0.5	1
55	SER	HA	0.223	1	0.3	1
56	ASN	HN	0.597	1	0.5	1
56	ASN	HA	-0.066	1	0.3	1
57	ASN	HN	-0.045	1	0.5	1
57	ASN	HA	0.021	1	0.3	1
59	PRO	HA	0.361	1	0.3	1
60	THR	HN	0.593	1	0.5	1
60	THR	HA	0.367	1	0.3	1
60	THR	HG21	0.1	3	0.3	1
60	THR	HG22	0.1	1	0.3	1
60	THR	HG23	0.1	1	0.3	1
61	LYS	HN	-0.384	1	0.5	1
61	LYS	HA	-0.945	1	0.3	1
63	GLY	HN	-0.204	1	0.5	1
64	GLY	HN	-0.632	1	0.5	1
67	ILE	HN	3.465	1	0.5	1
67	ILE	HA	1.642	1	0.3	1
67	ILE	HB	1.374	1	0.3	1
67	ILE	HG21	0.1	3	0.3	1
67	ILE	HG22	0.1	1	0.3	1
67	ILE	HG23	0.1	1	0.3	1
67	ILE	HD11	0.535	3	0.3	1
67	ILE	HD12	0.535	1	0.3	1
67	ILE	HD13	0.535	1	0.3	1
68	LYS	HN	1.314	1	0.5	1
68	LYS	HA	1.251	1	0.3	1
						
  Entry H atom name         Submitted Coord H atom name
    1   1H    ALA   1          H1        ALA   1 -10.567  -6.324  -2.883
    2   2H    ALA   1          H2        ALA   1 -12.153  -6.609  -2.841
    3   3H    ALA   1          H3        ALA   1 -11.295  -6.532  -1.464
    4    HA   ALA   1           HA       ALA   1 -10.685  -8.627  -3.426
    5   1HB   ALA   1          HB1       ALA   1 -12.121 -10.177  -2.141
    6   2HB   ALA   1          HB2       ALA   1 -12.661  -8.832  -1.113
    7   3HB   ALA   1          HB3       ALA   1 -13.068  -8.851  -2.844
    8    H    ASP   2           H        ASP   2  -9.752 -10.626  -2.043
    9    HA   ASP   2           HA       ASP   2  -8.186  -9.780   0.260
   10   1HB   ASP   2          HB2       ASP   2  -8.184 -12.340  -1.387
   11   2HB   ASP   2          HB3       ASP   2  -7.363 -12.096   0.171
   12    H    VAL   3           H        VAL   3  -5.918 -11.560  -1.267
   13    HA   VAL   3           HA       VAL   3  -4.203  -9.309  -1.535
   14    HB   VAL   3           HB       VAL   3  -3.784 -12.130  -2.588
   15   1HG1  VAL   3          HG11      VAL   3  -1.828  -9.883  -1.934
   16   2HG1  VAL   3          HG12      VAL   3  -1.369 -11.546  -2.347
   17   3HG1  VAL   3          HG13      VAL   3  -2.162 -10.531  -3.556
   18   1HG2  VAL   3          HG21      VAL   3  -4.240 -12.167  -0.157
   19   2HG2  VAL   3          HG22      VAL   3  -2.528 -12.463  -0.466
   20   3HG2  VAL   3          HG23      VAL   3  -3.056 -10.868   0.098
   21    H    VAL   4           H        VAL   4  -4.170  -7.803  -3.096
   22    HA   VAL   4           HA       VAL   4  -4.934  -8.539  -5.918
   23    HB   VAL   4           HB       VAL   4  -5.113  -5.829  -4.557
   24   1HG1  VAL   4          HG11      VAL   4  -6.273  -5.151  -6.638
   25   2HG1  VAL   4          HG12      VAL   4  -4.607  -5.619  -6.970
   26   3HG1  VAL   4          HG13      VAL   4  -5.931  -6.739  -7.352
   27   1HG2  VAL   4          HG21      VAL   4  -7.260  -7.833  -5.371
   28   2HG2  VAL   4          HG22      VAL   4  -6.903  -7.219  -3.742
   29   3HG2  VAL   4          HG23      VAL   4  -7.578  -6.135  -4.949
   30    H    THR   5           H        THR   5  -3.312  -8.556  -7.367
   31    HA   THR   5           HA       THR   5  -0.732  -7.196  -6.696
   32    HB   THR   5           HB       THR   5  -1.442  -9.773  -8.042
   33    HG1  THR   5           HG1      THR   5   0.798  -9.137  -6.473
   34   1HG2  THR   5          HG21      THR   5   0.024  -8.799  -9.711
   35   2HG2  THR   5          HG22      THR   5   1.163  -8.270  -8.437
   36   3HG2  THR   5          HG23      THR   5   0.914  -9.994  -8.775
   37    H    TYR   6           H        TYR   6  -0.456  -5.310  -7.585
   38    HA   TYR   6           HA       TYR   6  -1.707  -4.494 -10.093
   39   1HB   TYR   6          HB2       TYR   6  -0.181  -3.219  -7.874
   40   2HB   TYR   6          HB3       TYR   6   0.004  -2.492  -9.452
   41    HD1  TYR   6           HD1      TYR   6  -3.045  -4.103  -7.939
   42    HD2  TYR   6           HD2      TYR   6  -1.184  -0.484  -9.337
   43    HE1  TYR   6           HE1      TYR   6  -5.032  -2.772  -7.194
   44    HE2  TYR   6           HE2      TYR   6  -3.219   0.799  -8.749
   45    HH   TYR   6           HH       TYR   6  -6.144  -0.680  -7.409
   46    H    GLU   7           H        GLU   7  -0.855  -5.693 -11.752
   47    HA   GLU   7           HA       GLU   7   1.981  -5.931 -12.157
   48   1HB   GLU   7          HB2       GLU   7  -0.306  -6.755 -13.953
   49   2HB   GLU   7          HB3       GLU   7   1.383  -7.309 -14.011
   50   1HG   GLU   7          HG2       GLU   7   0.887  -7.730 -11.414
   51   2HG   GLU   7          HG3       GLU   7  -0.785  -7.866 -11.945
   52    H    ASN   8           H        ASN   8   2.778  -3.947 -12.188
   53    HA   ASN   8           HA       ASN   8   2.342  -2.188 -14.564
   54   1HB   ASN   8          HB2       ASN   8   3.402  -0.475 -13.220
   55   2HB   ASN   8          HB3       ASN   8   2.090  -1.180 -12.311
   56   1HD2  ASN   8          HD21      ASN   8   2.690  -2.818 -10.528
   57   2HD2  ASN   8          HD22      ASN   8   4.365  -2.811  -9.974
   58    H    ALA   9           H        ALA   9   4.457  -1.051 -15.230
   59    HA   ALA   9           HA       ALA   9   6.095  -3.130 -16.360
   60   1HB   ALA   9          HB1       ALA   9   5.562  -0.959 -17.437
   61   2HB   ALA   9          HB2       ALA   9   6.596  -0.141 -16.240
   62   3HB   ALA   9          HB3       ALA   9   7.311  -1.299 -17.383
   63    H    ALA  10           H        ALA  10   6.468  -1.259 -13.388
   64    HA   ALA  10           HA       ALA  10   9.412  -1.623 -13.379
   65   1HB   ALA  10          HB1       ALA  10   9.360  -0.021 -11.558
   66   2HB   ALA  10          HB2       ALA  10   8.388   0.560 -12.924
   67   3HB   ALA  10          HB3       ALA  10   7.586  -0.108 -11.485
   68    H    GLY  11           H        GLY  11   7.262  -3.838 -12.744
   69   1HA   GLY  11          HA2       GLY  11   7.910  -5.841 -11.315
   70   2HA   GLY  11          HA3       GLY  11   8.464  -4.714 -10.116
   71    H    ASN  12           H        ASN  12   6.083  -6.802 -10.475
   72    HA   ASN  12           HA       ASN  12   3.811  -5.082  -9.832
   73   1HB   ASN  12          HB2       ASN  12   2.498  -7.008  -9.547
   74   2HB   ASN  12          HB3       ASN  12   3.392  -7.115 -11.052
   75   1HD2  ASN  12          HD21      ASN  12   2.713  -9.550 -10.849
   76   2HD2  ASN  12          HD22      ASN  12   3.892 -10.487  -9.952
   77    H    VAL  13           H        VAL  13   2.641  -5.329  -7.791
   78    HA   VAL  13           HA       VAL  13   4.677  -4.834  -5.668
   79    HB   VAL  13           HB       VAL  13   4.257  -2.864  -6.808
   80   1HG1  VAL  13          HG11      VAL  13   1.304  -3.331  -6.318
   81   2HG1  VAL  13          HG12      VAL  13   2.013  -1.867  -7.049
   82   3HG1  VAL  13          HG13      VAL  13   2.123  -3.389  -7.906
   83   1HG2  VAL  13          HG21      VAL  13   4.281  -2.821  -4.255
   84   2HG2  VAL  13          HG22      VAL  13   3.543  -1.420  -5.055
   85   3HG2  VAL  13          HG23      VAL  13   2.512  -2.670  -4.336
   86    H    THR  14           H        THR  14   1.461  -6.158  -6.063
   87    HA   THR  14           HA       THR  14   0.161  -7.295  -4.609
   88    HB   THR  14           HB       THR  14   2.886  -7.765  -3.421
   89    HG1  THR  14           HG1      THR  14   1.127  -9.510  -4.768
   90   1HG2  THR  14          HG21      THR  14   1.374  -8.277  -1.596
   91   2HG2  THR  14          HG22      THR  14   0.229  -9.074  -2.697
   92   3HG2  THR  14          HG23      THR  14   1.825  -9.789  -2.380
   93    H    PHE  15           H        PHE  15  -1.256  -5.880  -3.976
   94    HA   PHE  15           HA       PHE  15  -1.100  -4.447  -1.381
   95   1HB   PHE  15          HB2       PHE  15  -3.346  -4.970  -3.376
   96   2HB   PHE  15          HB3       PHE  15  -3.528  -4.036  -1.909
   97    HD1  PHE  15           HD1      PHE  15  -0.401  -3.340  -3.759
   98    HD2  PHE  15           HD2      PHE  15  -4.629  -2.491  -3.504
   99    HE1  PHE  15           HE1      PHE  15  -0.160  -1.559  -5.424
  100    HE2  PHE  15           HE2      PHE  15  -4.331  -0.606  -5.073
  101    HZ   PHE  15           HZ       PHE  15  -2.100  -0.154  -6.057
  102    H    ASP  16           H        ASP  16  -0.924  -6.112   0.317
  103    HA   ASP  16           HA       ASP  16  -2.584  -8.500   0.069
  104   1HB   ASP  16          HB2       ASP  16  -1.255  -7.860   2.651
  105   2HB   ASP  16          HB3       ASP  16  -1.390  -9.380   1.757
  106    H    HIS  17           HN       HIS  17  -4.454  -7.078  -0.268
  107    HA   HIS  17           HA       HIS  17  -5.575  -5.242   1.419
  108   1HB   HIS  17          HB2       HIS  17  -6.293  -6.473  -0.858
  109   2HB   HIS  17          HB3       HIS  17  -7.363  -7.361   0.236
  110    HD1  HIS  17           HND      HIS  17  -8.195  -5.295  -2.118
  111    HD2  HIS  17           HD       HIS  17  -7.810  -4.477   1.961
  112    HE1  HIS  17           HE       HIS  17  -9.421  -3.142  -1.738
  113    H    LYS  18           H        LYS  18  -5.875  -8.727   1.555
  114    HA   LYS  18           HA       LYS  18  -7.133  -8.922   4.136
  115   1HB   LYS  18          HB2       LYS  18  -7.088 -10.670   2.301
  116   2HB   LYS  18          HB3       LYS  18  -5.421 -11.044   2.757
  117   1HG   LYS  18          HG2       LYS  18  -6.217 -11.433   5.135
  118   2HG   LYS  18          HG3       LYS  18  -7.853 -11.057   4.567
  119   1HD   LYS  18          HD2       LYS  18  -7.646 -13.027   2.968
  120   2HD   LYS  18          HD3       LYS  18  -6.069 -13.386   3.667
  121   1HE   LYS  18          HE2       LYS  18  -8.010 -14.766   4.561
  122   2HE   LYS  18          HE3       LYS  18  -7.016 -13.968   5.797
  123   1HZ   LYS  18          HZ1       LYS  18  -9.465 -12.715   4.788
  124   2HZ   LYS  18          HZ2       LYS  18  -9.475 -13.743   6.090
  125   3HZ   LYS  18          HZ3       LYS  18  -8.579 -12.376   6.158
  126    H    ALA  19           H        ALA  19  -3.694  -9.878   3.313
  127    HA   ALA  19           HA       ALA  19  -3.126 -10.418   5.972
  128   1HB   ALA  19          HB1       ALA  19  -0.982  -9.558   4.029
  129   2HB   ALA  19          HB2       ALA  19  -0.880 -10.724   5.344
  130   3HB   ALA  19          HB3       ALA  19  -1.820 -11.128   3.891
  131    H    HIS  20           HN       HIS  20  -2.591  -7.325   4.264
  132    HA   HIS  20           HA       HIS  20  -1.276  -5.989   6.443
  133   1HB   HIS  20          HB2       HIS  20  -2.830  -5.055   4.019
  134   2HB   HIS  20          HB3       HIS  20  -2.499  -3.958   5.330
  135    HD1  HIS  20           HND      HIS  20  -0.288  -6.163   2.916
  136    HD2  HIS  20           HD       HIS  20  -0.375  -2.556   5.114
  137    HE1  HIS  20           HE       HIS  20   1.764  -4.972   2.358
  138    H    ALA  21           H        ALA  21  -4.774  -6.330   5.560
  139    HA   ALA  21           HA       ALA  21  -5.797  -4.826   7.768
  140   1HB   ALA  21          HB1       ALA  21  -7.907  -5.863   7.263
  141   2HB   ALA  21          HB2       ALA  21  -7.100  -5.369   5.752
  142   3HB   ALA  21          HB3       ALA  21  -7.151  -7.075   6.226
  143    H    GLU  22           H        GLU  22  -5.035  -8.334   7.466
  144    HA   GLU  22           HA       GLU  22  -6.175  -9.193   9.889
  145   1HB   GLU  22          HB2       GLU  22  -3.597 -10.164   8.637
  146   2HB   GLU  22          HB3       GLU  22  -4.559 -11.035   9.834
  147   1HG   GLU  22          HG2       GLU  22  -5.607 -10.289   7.067
  148   2HG   GLU  22          HG3       GLU  22  -4.828 -11.820   7.444
  149    H    LYS  23           H        LYS  23  -3.244  -7.273   9.431
  150    HA   LYS  23           HA       LYS  23  -2.719  -7.152  12.371
  151   1HB   LYS  23          HB2       LYS  23  -1.269  -6.288   9.871
  152   2HB   LYS  23          HB3       LYS  23  -1.002  -5.383  11.363
  153   1HG   LYS  23          HG2       LYS  23  -0.285  -7.345  12.556
  154   2HG   LYS  23          HG3       LYS  23  -0.677  -8.395  11.177
  155   1HD   LYS  23          HD2       LYS  23   1.046  -7.387   9.812
  156   2HD   LYS  23          HD3       LYS  23   1.343  -6.095  10.986
  157   1HE   LYS  23          HE2       LYS  23   2.279  -7.623  12.605
  158   2HE   LYS  23          HE3       LYS  23   1.763  -9.035  11.664
  159   1HZ   LYS  23          HZ1       LYS  23   4.140  -8.558  11.314
  160   2HZ   LYS  23          HZ2       LYS  23   3.908  -7.102  10.818
  161   3HZ   LYS  23          HZ3       LYS  23   3.337  -8.300   9.912
  162    H    LEU  24           H        LEU  24  -3.608  -5.004   9.685
  163    HA   LEU  24           HA       LEU  24  -3.704  -2.652  11.421
  164   1HB   LEU  24          HB2       LEU  24  -4.028  -2.991   8.429
  165   2HB   LEU  24          HB3       LEU  24  -3.744  -1.492   9.308
  166    HG   LEU  24           HG       LEU  24  -1.727  -3.749   9.161
  167   1HD1  LEU  24          HD11      LEU  24  -2.132  -2.561   7.021
  168   2HD1  LEU  24          HD12      LEU  24  -1.847  -1.016   7.826
  169   3HD1  LEU  24          HD13      LEU  24  -0.527  -2.203   7.683
  170   1HD2  LEU  24          HD21      LEU  24  -1.450  -2.507  11.251
  171   2HD2  LEU  24          HD22      LEU  24  -0.195  -2.023  10.106
  172   3HD2  LEU  24          HD23      LEU  24  -1.588  -0.958  10.384
  173    H    GLY  25           H        GLY  25  -6.182  -4.757  10.388
  174   1HA   GLY  25          HA2       GLY  25  -8.434  -4.669  10.671
  175   2HA   GLY  25          HA3       GLY  25  -8.087  -3.442  11.886
  176    H    CYS  26           HN       CYS  26  -7.845  -3.335   8.369
  177    HA   CYS  26           HA       CYS  26  -8.713  -2.076   6.705
  178   1HB   CYS  26          HB2       CYS  26 -11.163  -1.776   8.397
  179   2HB   CYS  26          HB3       CYS  26 -11.027  -1.613   6.635
  180    H    ASP  27           H        ASP  27  -9.841  -0.420   9.671
  181    HA   ASP  27           HA       ASP  27 -10.233   2.112   8.852
  182   1HB   ASP  27          HB2       ASP  27  -9.013   1.070  11.445
  183   2HB   ASP  27          HB3       ASP  27  -9.611   2.721  11.221
  184    H    ALA  28           H        ALA  28  -7.164   0.693   9.791
  185    HA   ALA  28           HA       ALA  28  -5.294   2.706   9.683
  186   1HB   ALA  28          HB1       ALA  28  -3.779   0.872   8.842
  187   2HB   ALA  28          HB2       ALA  28  -4.815   0.389  10.201
  188   3HB   ALA  28          HB3       ALA  28  -5.251  -0.100   8.543
  189    H    CYS  29           HN       CYS  29  -6.973   1.358   6.848
  190    HA   CYS  29           HA       CYS  29  -5.395   3.140   4.998
  191   1HB   CYS  29          HB2       CYS  29  -6.794   0.495   4.564
  192   2HB   CYS  29          HB3       CYS  29  -6.122   1.526   3.289
  193    H    HIS  30           HN       HIS  30  -8.296   3.106   6.622
  194    HA   HIS  30           HA       HIS  30  -9.903   4.272   4.418
  195   1HB   HIS  30          HB2       HIS  30 -10.337   1.584   5.784
  196   2HB   HIS  30          HB3       HIS  30 -11.629   2.424   4.960
  197    HD1  HIS  30           HND      HIS  30 -10.105   3.209   2.289
  198    HD2  HIS  30           HD       HIS  30  -9.933  -0.449   4.266
  199    HE1  HIS  30           HE       HIS  30  -9.770   1.410   0.465
  200    H    GLU  31           H        GLU  31 -10.291   6.153   5.486
  201    HA   GLU  31           HA       GLU  31 -10.890   6.258   8.203
  202   1HB   GLU  31          HB2       GLU  31 -11.472   8.257   5.985
  203   2HB   GLU  31          HB3       GLU  31 -11.591   8.601   7.717
  204   1HG   GLU  31          HG2       GLU  31  -9.189   7.995   8.014
  205   2HG   GLU  31          HG3       GLU  31  -9.037   7.733   6.269
  206    H    GLY  32           H        GLY  32 -12.458   4.557   8.455
  207   1HA   GLY  32          HA2       GLY  32 -14.554   4.132   9.390
  208   2HA   GLY  32          HA3       GLY  32 -15.159   5.683   8.798
  209    H    THR  33           H        THR  33 -15.069   5.677   6.194
  210    HA   THR  33           HA       THR  33 -16.826   3.418   5.362
  211    HB   THR  33           HB       THR  33 -16.317   6.069   3.985
  212    HG1  THR  33           HG1      THR  33 -18.354   5.146   5.731
  213   1HG2  THR  33          HG21      THR  33 -17.164   4.317   2.434
  214   2HG2  THR  33          HG22      THR  33 -18.447   3.903   3.594
  215   3HG2  THR  33          HG23      THR  33 -18.432   5.494   2.812
  216    HA   PRO  34           HA       PRO  34 -13.023   2.177   3.111
  217   1HB   PRO  34          HB2       PRO  34 -13.595  -0.405   2.623
  218   2HB   PRO  34          HB3       PRO  34 -13.138   0.149   4.260
  219   1HG   PRO  34          HG2       PRO  34 -15.941  -0.299   3.172
  220   2HG   PRO  34          HG3       PRO  34 -15.257  -0.912   4.705
  221   1HD   PRO  34          HD2       PRO  34 -16.755   1.349   4.599
  222   2HD   PRO  34          HD3       PRO  34 -15.349   1.212   5.700
  223    H    ALA  35           H        ALA  35 -12.651   2.425   0.963
  224    HA   ALA  35           HA       ALA  35 -14.573   1.676  -1.088
  225   1HB   ALA  35          HB1       ALA  35 -14.005   4.625  -0.525
  226   2HB   ALA  35          HB2       ALA  35 -14.908   3.993  -1.919
  227   3HB   ALA  35          HB3       ALA  35 -15.561   3.808  -0.284
  228    H    LYS  36           H        LYS  36 -13.707   2.476  -3.294
  229    HA   LYS  36           HA       LYS  36 -10.964   1.616  -3.376
  230   1HB   LYS  36          HB2       LYS  36 -11.118   1.791  -5.780
  231   2HB   LYS  36          HB3       LYS  36 -12.327   0.746  -5.036
  232   1HG   LYS  36          HG2       LYS  36 -14.094   2.364  -5.412
  233   2HG   LYS  36          HG3       LYS  36 -12.937   3.601  -5.940
  234   1HD   LYS  36          HD2       LYS  36 -12.222   2.170  -7.817
  235   2HD   LYS  36          HD3       LYS  36 -13.369   0.916  -7.314
  236   1HE   LYS  36          HE2       LYS  36 -15.264   2.494  -7.673
  237   2HE   LYS  36          HE3       LYS  36 -14.126   3.776  -8.122
  238   1HZ   LYS  36          HZ1       LYS  36 -15.056   2.692 -10.061
  239   2HZ   LYS  36          HZ2       LYS  36 -13.433   2.432  -9.991
  240   3HZ   LYS  36          HZ3       LYS  36 -14.474   1.230  -9.577
  241    H    ILE  37           H        ILE  37  -9.605   3.002  -2.447
  242    HA   ILE  37           HA       ILE  37  -9.305   5.795  -3.168
  243    HB   ILE  37           HB       ILE  37  -7.356   3.795  -1.954
  244   1HG1  ILE  37          HG12      ILE  37  -8.935   6.002  -0.562
  245   2HG1  ILE  37          HG13      ILE  37  -9.533   4.343  -0.682
  246   1HG2  ILE  37          HG21      ILE  37  -6.091   5.831  -1.213
  247   2HG2  ILE  37          HG22      ILE  37  -6.128   5.691  -2.963
  248   3HG2  ILE  37          HG23      ILE  37  -7.206   6.842  -2.149
  249   1HD1  ILE  37          HD11      ILE  37  -6.950   5.129   0.707
  250   2HD1  ILE  37          HD12      ILE  37  -8.484   4.670   1.451
  251   3HD1  ILE  37          HD13      ILE  37  -7.576   3.476   0.502
  252    H    ALA  38           H        ALA  38  -8.327   6.647  -5.007
  253    HA   ALA  38           HA       ALA  38  -7.406   4.824  -7.065
  254   1HB   ALA  38          HB1       ALA  38  -8.567   6.859  -7.665
  255   2HB   ALA  38          HB2       ALA  38  -7.238   7.841  -6.983
  256   3HB   ALA  38          HB3       ALA  38  -6.932   6.751  -8.363
  257    H    ILE  39           H        ILE  39  -5.699   3.740  -6.708
  258    HA   ILE  39           HA       ILE  39  -3.187   4.975  -5.740
  259    HB   ILE  39           HB       ILE  39  -3.804   2.067  -6.328
  260   1HG1  ILE  39          HG12      ILE  39  -5.167   2.866  -4.445
  261   2HG1  ILE  39          HG13      ILE  39  -3.918   1.752  -3.951
  262   1HG2  ILE  39          HG21      ILE  39  -1.451   2.428  -6.511
  263   2HG2  ILE  39          HG22      ILE  39  -1.438   3.535  -5.122
  264   3HG2  ILE  39          HG23      ILE  39  -1.700   1.803  -4.867
  265   1HD1  ILE  39          HD11      ILE  39  -3.801   4.788  -3.608
  266   2HD1  ILE  39          HD12      ILE  39  -4.142   3.606  -2.345
  267   3HD1  ILE  39          HD13      ILE  39  -2.540   3.643  -3.089
  268    H    ASP  40           H        ASP  40  -1.468   5.334  -6.931
  269    HA   ASP  40           HA       ASP  40  -1.034   4.384  -9.641
  270   1HB   ASP  40          HB2       ASP  40  -2.695   6.185  -9.988
  271   2HB   ASP  40          HB3       ASP  40  -1.717   7.266  -8.959
  272    H    LYS  41           H        LYS  41   0.906   5.420 -10.360
  273    HA   LYS  41           HA       LYS  41   3.111   5.534  -8.519
  274   1HB   LYS  41          HB2       LYS  41   4.455   6.270 -10.473
  275   2HB   LYS  41          HB3       LYS  41   3.478   4.821 -10.696
  276   1HG   LYS  41          HG2       LYS  41   1.736   6.385 -11.875
  277   2HG   LYS  41          HG3       LYS  41   3.051   7.568 -11.930
  278   1HD   LYS  41          HD2       LYS  41   4.480   5.865 -13.076
  279   2HD   LYS  41          HD3       LYS  41   3.168   4.668 -12.874
  280   1HE   LYS  41          HE2       LYS  41   1.688   5.937 -14.317
  281   2HE   LYS  41          HE3       LYS  41   2.972   7.121 -14.633
  282   1HZ   LYS  41          HZ1       LYS  41   4.283   5.348 -15.619
  283   2HZ   LYS  41          HZ2       LYS  41   3.277   4.195 -15.196
  284   3HZ   LYS  41          HZ3       LYS  41   2.799   5.285 -16.325
  285    H    LYS  42           H        LYS  42   0.794   7.964  -9.171
  286    HA   LYS  42           HA       LYS  42   2.380  10.146  -8.035
  287   1HB   LYS  42          HB2       LYS  42   0.446  10.204  -9.733
  288   2HB   LYS  42          HB3       LYS  42  -0.643   9.838  -8.399
  289   1HG   LYS  42          HG2       LYS  42   0.119  11.988  -7.310
  290   2HG   LYS  42          HG3       LYS  42   1.156  12.277  -8.723
  291   1HD   LYS  42          HD2       LYS  42  -1.470  11.562  -9.701
  292   2HD   LYS  42          HD3       LYS  42  -1.715  12.751  -8.423
  293   1HE   LYS  42          HE2       LYS  42  -0.221  14.341  -9.580
  294   2HE   LYS  42          HE3       LYS  42   0.205  13.110 -10.784
  295   1HZ   LYS  42          HZ1       LYS  42  -2.069  13.087 -11.520
  296   2HZ   LYS  42          HZ2       LYS  42  -2.507  14.207 -10.401
  297   3HZ   LYS  42          HZ3       LYS  42  -1.477  14.615 -11.616
  298    H    SER  43           H        SER  43  -0.627   8.393  -6.939
  299    HA   SER  43           HA       SER  43  -0.497   9.319  -4.402
  300   1HB   SER  43          HB2       SER  43  -1.713   6.606  -4.995
  301   2HB   SER  43          HB3       SER  43  -2.332   7.891  -3.950
  302    HG   SER  43           HG       SER  43  -3.435   7.736  -6.002
  303    H    ALA  44           H        ALA  44   0.577   6.145  -5.532
  304    HA   ALA  44           HA       ALA  44   1.218   4.911  -3.066
  305   1HB   ALA  44          HB1       ALA  44   0.818   3.702  -5.185
  306   2HB   ALA  44          HB2       ALA  44   2.307   4.395  -5.867
  307   3HB   ALA  44          HB3       ALA  44   2.401   3.306  -4.474
  308    H    HIS  45           HN       HIS  45   3.046   7.194  -4.959
  309    HA   HIS  45           HA       HIS  45   5.572   6.567  -3.503
  310   1HB   HIS  45          HB2       HIS  45   5.025   8.294  -5.917
  311   2HB   HIS  45          HB3       HIS  45   6.610   8.003  -5.208
  312    HD1  HIS  45           HND      HIS  45   5.471   7.216  -8.163
  313    HD2  HIS  45           HD       HIS  45   6.189   4.685  -4.892
  314    HE1  HIS  45           HE       HIS  45   6.069   4.965  -9.134
  315    H    LYS  46           H        LYS  46   2.958   8.878  -3.578
  316    HA   LYS  46           HA       LYS  46   4.588  11.085  -2.537
  317   1HB   LYS  46          HB2       LYS  46   2.560  11.256  -4.070
  318   2HB   LYS  46          HB3       LYS  46   1.545  10.921  -2.677
  319   1HG   LYS  46          HG2       LYS  46   2.531  12.885  -1.501
  320   2HG   LYS  46          HG3       LYS  46   3.575  13.192  -2.907
  321   1HD   LYS  46          HD2       LYS  46   1.577  13.446  -4.356
  322   2HD   LYS  46          HD3       LYS  46   0.511  13.218  -2.968
  323   1HE   LYS  46          HE2       LYS  46   2.598  15.450  -3.248
  324   2HE   LYS  46          HE3       LYS  46   0.890  15.631  -3.659
  325   1HZ   LYS  46          HZ1       LYS  46   0.327  15.148  -1.370
  326   2HZ   LYS  46          HZ2       LYS  46   1.905  14.963  -0.965
  327   3HZ   LYS  46          HZ3       LYS  46   1.348  16.433  -1.441
  328    H    ASP  47           H        ASP  47   1.852   9.170  -1.384
  329    HA   ASP  47           HA       ASP  47   2.609   9.664   1.462
  330   1HB   ASP  47          HB2       ASP  47   1.252  11.566   0.290
  331   2HB   ASP  47          HB3       ASP  47  -0.135  10.477   0.401
  332    H    ALA  48           H        ALA  48  -0.108   8.387  -0.515
  333    HA   ALA  48           HA       ALA  48  -0.996   6.401   1.284
  334   1HB   ALA  48          HB1       ALA  48  -2.249   7.096  -0.717
  335   2HB   ALA  48          HB2       ALA  48  -1.012   6.357  -1.761
  336   3HB   ALA  48          HB3       ALA  48  -2.003   5.338  -0.697
  337    H    CYS  49           HN       CYS  49  -0.328   4.386   1.770
  338    HA   CYS  49           HA       CYS  49   1.065   2.663   2.176
  339   1HB   CYS  49          HB2       CYS  49   2.508   3.099  -0.409
  340   2HB   CYS  49          HB3       CYS  49   2.356   1.604   0.482
  341    H    LYS  50           H        LYS  50   3.044   5.067   0.446
  342    HA   LYS  50           HA       LYS  50   5.486   4.728   1.642
  343   1HB   LYS  50          HB2       LYS  50   4.009   7.201   0.706
  344   2HB   LYS  50          HB3       LYS  50   5.673   7.289   1.256
  345   1HG   LYS  50          HG2       LYS  50   5.243   5.087  -0.690
  346   2HG   LYS  50          HG3       LYS  50   4.763   6.670  -1.277
  347   1HD   LYS  50          HD2       LYS  50   7.070   6.251  -1.896
  348   2HD   LYS  50          HD3       LYS  50   6.967   7.614  -0.773
  349   1HE   LYS  50          HE2       LYS  50   7.716   6.151   1.084
  350   2HE   LYS  50          HE3       LYS  50   7.711   4.749   0.004
  351   1HZ   LYS  50          HZ1       LYS  50   9.925   5.729   0.266
  352   2HZ   LYS  50          HZ2       LYS  50   9.425   5.801  -1.299
  353   3HZ   LYS  50          HZ3       LYS  50   9.393   7.150  -0.373
  354    H    THR  51           H        THR  51   3.105   7.166   2.921
  355    HA   THR  51           HA       THR  51   4.828   7.947   4.998
  356    HB   THR  51           HB       THR  51   1.811   8.172   4.787
  357    HG1  THR  51           HG1      THR  51   2.304   9.974   3.762
  358   1HG2  THR  51          HG21      THR  51   3.797   9.621   6.610
  359   2HG2  THR  51          HG22      THR  51   2.115  10.114   6.334
  360   3HG2  THR  51          HG23      THR  51   2.458   8.578   7.146
  361    H    CYS  52           HN       CYS  52   2.363   5.371   5.065
  362    HA   CYS  52           HA       CYS  52   2.644   4.770   7.888
  363   1HB   CYS  52          HB2       CYS  52   0.762   4.028   6.523
  364   2HB   CYS  52          HB3       CYS  52   1.848   2.958   5.607
  365    H    HIS  53           HN       HIS  53   4.112   3.301   4.942
  366    HA   HIS  53           HA       HIS  53   5.920   1.563   6.249
  367   1HB   HIS  53          HB2       HIS  53   5.895   3.025   3.601
  368   2HB   HIS  53          HB3       HIS  53   7.282   2.050   4.068
  369    HD1  HIS  53           HND      HIS  53   6.636   0.489   1.958
  370    HD2  HIS  53           HD       HIS  53   3.843   0.642   5.082
  371    HE1  HIS  53           HE       HIS  53   5.004  -1.425   1.578
  372    H    LYS  54           H        LYS  54   6.536   4.964   5.311
  373    HA   LYS  54           HA       LYS  54   9.134   5.490   6.327
  374   1HB   LYS  54          HB2       LYS  54   6.743   7.257   6.213
  375   2HB   LYS  54          HB3       LYS  54   8.407   7.685   6.648
  376   1HG   LYS  54          HG2       LYS  54   9.147   6.691   4.424
  377   2HG   LYS  54          HG3       LYS  54   7.433   6.729   3.962
  378   1HD   LYS  54          HD2       LYS  54   7.530   9.131   5.064
  379   2HD   LYS  54          HD3       LYS  54   9.279   8.917   4.867
  380   1HE   LYS  54          HE2       LYS  54   9.023   8.910   2.418
  381   2HE   LYS  54          HE3       LYS  54   7.272   8.644   2.552
  382   1HZ   LYS  54          HZ1       LYS  54   7.727  10.921   1.987
  383   2HZ   LYS  54          HZ2       LYS  54   7.017  10.829   3.459
  384   3HZ   LYS  54          HZ3       LYS  54   8.630  11.131   3.348
  385    H    SER  55           H        SER  55   5.922   5.657   7.973
  386    HA   SER  55           HA       SER  55   6.937   6.631  10.455
  387   1HB   SER  55          HB2       SER  55   4.579   6.849   9.659
  388   2HB   SER  55          HB3       SER  55   4.351   5.113   9.950
  389    HG   SER  55           HG       SER  55   5.199   5.687  12.171
  390    H    ASN  56           H        ASN  56   7.277   3.438   9.180
  391    HA   ASN  56           HA       ASN  56   7.996   2.418  11.883
  392   1HB   ASN  56          HB2       ASN  56   6.599   0.839   9.675
  393   2HB   ASN  56          HB3       ASN  56   7.086   0.227  11.262
  394   1HD2  ASN  56          HD21      ASN  56   5.986   2.926  12.506
  395   2HD2  ASN  56          HD22      ASN  56   4.284   2.487  12.603
  396    H    ASN  57           H        ASN  57   9.096   0.097  11.113
  397    HA   ASN  57           HA       ASN  57  11.486   0.892   9.563
  398   1HB   ASN  57          HB2       ASN  57  10.775  -1.790  10.810
  399   2HB   ASN  57          HB3       ASN  57  12.353  -1.278  10.190
  400   1HD2  ASN  57          HD21      ASN  57  10.173  -1.168  12.936
  401   2HD2  ASN  57          HD22      ASN  57  11.219  -0.154  13.921
  402    H    GLY  58           H        GLY  58   9.476   1.261   7.834
  403   1HA   GLY  58          HA2       GLY  58   8.547  -1.098   6.493
  404   2HA   GLY  58          HA3       GLY  58   8.457   0.559   5.880
  405    HA   PRO  59           HA       PRO  59  11.804  -1.847   3.520
  406   1HB   PRO  59          HB2       PRO  59  10.504  -2.805   1.353
  407   2HB   PRO  59          HB3       PRO  59  10.468  -3.648   2.916
  408   1HG   PRO  59          HG2       PRO  59   8.382  -1.730   1.833
  409   2HG   PRO  59          HG3       PRO  59   8.124  -3.392   2.440
  410   1HD   PRO  59          HD2       PRO  59   7.776  -1.232   4.068
  411   2HD   PRO  59          HD3       PRO  59   8.524  -2.733   4.684
  412    H    THR  60           H        THR  60  12.030   0.577   3.752
  413    HA   THR  60           HA       THR  60  11.101   2.416   1.818
  414    HB   THR  60           HB       THR  60  13.518   2.531   3.665
  415    HG1  THR  60           HG1      THR  60  12.055   3.114   5.164
  416   1HG2  THR  60          HG21      THR  60  11.835   4.777   2.450
  417   2HG2  THR  60          HG22      THR  60  13.031   4.976   3.745
  418   3HG2  THR  60          HG23      THR  60  13.564   4.490   2.135
  419    H    LYS  61           H        LYS  61  11.649   0.785  -0.019
  420    HA   LYS  61           HA       LYS  61  13.900   1.857  -1.570
  421   1HB   LYS  61          HB2       LYS  61  14.752   0.034   0.054
  422   2HB   LYS  61          HB3       LYS  61  13.789  -1.112  -0.882
  423   1HG   LYS  61          HG2       LYS  61  15.167  -0.654  -2.876
  424   2HG   LYS  61          HG3       LYS  61  16.009   0.656  -2.009
  425   1HD   LYS  61          HD2       LYS  61  16.778  -0.983  -0.296
  426   2HD   LYS  61          HD3       LYS  61  15.989  -2.292  -1.196
  427   1HE   LYS  61          HE2       LYS  61  17.481  -1.868  -3.136
  428   2HE   LYS  61          HE3       LYS  61  18.218  -0.497  -2.289
  429   1HZ   LYS  61          HZ1       LYS  61  18.328  -3.307  -1.381
  430   2HZ   LYS  61          HZ2       LYS  61  19.006  -2.028  -0.606
  431   3HZ   LYS  61          HZ3       LYS  61  19.563  -2.480  -2.084
  432    H    CYS  62           HN       CYS  62  13.600   1.400  -3.831
  433    HA   CYS  62           HA       CYS  62  10.976   1.044  -4.746
  434   1HB   CYS  62          HB2       CYS  62  13.417   0.299  -6.359
  435   2HB   CYS  62          HB3       CYS  62  11.869   0.910  -6.945
  436    H    GLY  63           H        GLY  63  13.569  -1.379  -4.975
  437   1HA   GLY  63          HA2       GLY  63  11.978  -3.618  -5.625
  438   2HA   GLY  63          HA3       GLY  63  13.576  -3.667  -4.883
  439    H    GLY  64           H        GLY  64  12.025  -1.894  -2.647
  440   1HA   GLY  64          HA2       GLY  64  11.480  -4.045  -0.782
  441   2HA   GLY  64          HA3       GLY  64  11.266  -2.292  -0.596
  442    H    CYS  65           HN       CYS  65   9.660  -2.092  -3.110
  443    HA   CYS  65           HA       CYS  65   7.074  -3.370  -2.208
  444   1HB   CYS  65          HB2       CYS  65   7.663  -0.848  -3.744
  445   2HB   CYS  65          HB3       CYS  65   6.076  -1.621  -3.700
  446    H    HIS  66           HN       HIS  66   9.018  -2.528  -5.103
  447    HA   HIS  66           HA       HIS  66   7.265  -4.101  -6.865
  448   1HB   HIS  66          HB2       HIS  66   9.827  -2.505  -7.290
  449   2HB   HIS  66          HB3       HIS  66   8.871  -3.240  -8.535
  450    HD1  HIS  66           HND      HIS  66   6.553  -2.282  -9.114
  451    HD2  HIS  66           HD       HIS  66   8.833  -0.088  -6.375
  452    HE1  HIS  66           HE       HIS  66   5.531   0.038  -9.039
  453    H    ILE  67           H        ILE  67   7.518  -6.271  -7.279
  454    HA   ILE  67           HA       ILE  67   9.857  -7.790  -6.601
  455    HB   ILE  67           HB       ILE  67   7.856  -8.333  -8.825
  456   1HG1  ILE  67          HG12      ILE  67   6.622  -8.097  -6.788
  457   2HG1  ILE  67          HG13      ILE  67   6.690  -9.786  -7.255
  458   1HG2  ILE  67          HG21      ILE  67   9.825 -10.162  -7.389
  459   2HG2  ILE  67          HG22      ILE  67   8.510 -10.725  -8.440
  460   3HG2  ILE  67          HG23      ILE  67   9.808  -9.736  -9.109
  461   1HD1  ILE  67          HD11      ILE  67   8.451 -10.192  -5.527
  462   2HD1  ILE  67          HD12      ILE  67   8.334  -8.483  -5.035
  463   3HD1  ILE  67          HD13      ILE  67   6.946  -9.560  -4.842
  464    H    LYS  68           H        LYS  68  11.875  -7.890  -7.514
  465    HA   LYS  68           HA       LYS  68  12.298  -7.469 -10.341
  466   1HB   LYS  68          HB2       LYS  68  13.888  -5.635 -10.109
  467   2HB   LYS  68          HB3       LYS  68  12.267  -5.149  -9.625
  468   1HG   LYS  68          HG2       LYS  68  12.984  -4.517  -7.658
  469   2HG   LYS  68          HG3       LYS  68  13.488  -6.144  -7.257
  470   1HD   LYS  68          HD2       LYS  68  15.286  -4.169  -8.777
  471   2HD   LYS  68          HD3       LYS  68  15.209  -4.280  -7.024
  472   1HE   LYS  68          HE2       LYS  68  17.062  -5.585  -7.470
  473   2HE   LYS  68          HE3       LYS  68  15.780  -6.776  -7.227
  474   1HZ   LYS  68          HZ1       LYS  68  17.104  -7.320  -9.130
  475   2HZ   LYS  68          HZ2       LYS  68  15.620  -6.987  -9.625
  476   3HZ   LYS  68          HZ3       LYS  68  16.801  -5.868  -9.864
  477    HHA  HEC 130           HCM      HEM  30 -10.543  -0.606  -2.915
  478    HHB  HEC 130           HDM      HEM  30 -13.426  -2.877   2.168
  479    HHC  HEC 130           HAM      HEM  30  -7.823  -3.468   4.897
  480    HHD  HEC 130           HBM      HEM  30  -5.442   0.133   0.497
  481   1HMA  HEC 130          HM81      HEM  30 -15.227  -1.665  -0.929
  482   2HMA  HEC 130          HM82      HEM  30 -14.931  -3.128   0.032
  483   3HMA  HEC 130          HM83      HEM  30 -15.019  -1.526   0.818
  484   1HAA  HEC 130          HP71      HEM  30 -12.362  -1.505  -3.578
  485   2HAA  HEC 130          HP72      HEM  30 -13.912  -0.949  -2.951
  486   1HBA  HEC 130          HP73      HEM  30 -14.024  -3.059  -4.203
  487   2HBA  HEC 130          HP74      HEM  30 -14.597  -3.245  -2.552
  488   1HMB  HEC 130          HM11      HEM  30 -13.526  -4.676   3.855
  489   2HMB  HEC 130          HM12      HEM  30 -12.973  -4.499   5.521
  490   3HMB  HEC 130          HM13      HEM  30 -13.703  -3.120   4.706
  491    HAB  HEC 130          HT2A      HEM  30  -9.152  -4.355   6.203
  492   1HBB  HEC 130          HT21      HEM  30 -11.440  -6.214   5.498
  493   2HBB  HEC 130          HT22      HEM  30  -9.749  -6.395   4.995
  494   3HBB  HEC 130          HT23      HEM  30 -10.188  -6.504   6.712
  495   1HMC  HEC 130          HM31      HEM  30  -5.712  -2.988   5.574
  496   2HMC  HEC 130          HM32      HEM  30  -4.945  -3.883   4.220
  497   3HMC  HEC 130          HM33      HEM  30  -4.253  -2.369   4.823
  498    HAC  HEC 130          HT4A      HEM  30  -4.327   0.517   2.211
  499   1HBC  HEC 130          HT41      HEM  30  -2.918  -2.019   3.080
  500   2HBC  HEC 130          HT42      HEM  30  -2.965  -1.244   1.478
  501   3HBC  HEC 130          HT43      HEM  30  -2.156  -0.438   2.841
  502   1HMD  HEC 130          HM51      HEM  30  -5.464   0.391  -3.136
  503   2HMD  HEC 130          HM52      HEM  30  -5.379   1.661  -1.889
  504   3HMD  HEC 130          HM53      HEM  30  -4.767   0.016  -1.565
  505   1HAD  HEC 130          HP61      HEM  30  -7.346   0.991  -4.183
  506   2HAD  HEC 130          HP62      HEM  30  -9.069   0.836  -4.095
  507   1HBD  HEC 130          HP63      HEM  30  -8.773  -1.703  -4.212
  508   2HBD  HEC 130          HP64      HEM  30  -7.072  -1.393  -4.557
  509    HHA  HEC 153           HCM      HEM  53   5.362  -5.181   4.922
  510    HHB  HEC 153           HDM      HEM  53   3.254  -3.420  -0.657
  511    HHC  HEC 153           HAM      HEM  53  -0.243   0.929   2.081
  512    HHD  HEC 153           HBM      HEM  53   1.846  -0.802   7.663
  513   1HMA  HEC 153          HM81      HEM  53   5.676  -4.903  -0.808
  514   2HMA  HEC 153          HM82      HEM  53   5.390  -6.468  -0.021
  515   3HMA  HEC 153          HM83      HEM  53   4.046  -5.627  -0.783
  516   1HAA  HEC 153          HP71      HEM  53   7.023  -5.579   3.329
  517   2HAA  HEC 153          HP72      HEM  53   6.958  -6.171   1.681
  518   1HBA  HEC 153          HP73      HEM  53   5.470  -7.962   2.280
  519   2HBA  HEC 153          HP74      HEM  53   5.172  -7.277   3.878
  520   1HMB  HEC 153          HM11      HEM  53   1.157  -2.095  -2.413
  521   2HMB  HEC 153          HM12      HEM  53   1.829  -0.439  -2.394
  522   3HMB  HEC 153          HM13      HEM  53   2.891  -1.812  -2.133
  523    HAB  HEC 153          HT2A      HEM  53  -1.057   0.679   0.198
  524   1HBB  HEC 153          HT21      HEM  53  -1.317  -1.087  -1.539
  525   2HBB  HEC 153          HT22      HEM  53  -1.837   0.552  -1.965
  526   3HBB  HEC 153          HT23      HEM  53  -0.331  -0.069  -2.610
  527   1HMC  HEC 153          HM31      HEM  53  -0.589   3.052   4.729
  528   2HMC  HEC 153          HM32      HEM  53  -1.289   2.189   3.368
  529   3HMC  HEC 153          HM33      HEM  53  -1.937   1.918   4.956
  530    HAC  HEC 153          HT4A      HEM  53   0.021   0.366   8.004
  531   1HBC  HEC 153          HT41      HEM  53  -1.328   2.215   8.526
  532   2HBC  HEC 153          HT42      HEM  53  -1.184   2.922   6.928
  533   3HBC  HEC 153          HT43      HEM  53  -2.044   1.380   7.145
  534   1HMD  HEC 153          HM51      HEM  53   3.775  -2.036   9.414
  535   2HMD  HEC 153          HM52      HEM  53   2.062  -2.446   9.164
  536   3HMD  HEC 153          HM53      HEM  53   3.215  -3.720   9.502
  537   1HAD  HEC 153          HP61      HEM  53   5.157  -5.831   6.955
  538   2HAD  HEC 153          HP62      HEM  53   3.757  -5.667   7.978
  539   1HBD  HEC 153          HP63      HEM  53   5.392  -3.940   9.345
  540   2HBD  HEC 153          HP64      HEM  53   6.575  -4.707   8.366
  541    HHA  HEC 166           HCM      HEM  66   3.582   2.393 -10.401
  542    HHB  HEC 166           HDM      HEM  66   9.745   3.181 -10.337
  543    HHC  HEC 166           HAM      HEM  66   9.626   3.009  -4.109
  544    HHD  HEC 166           HBM      HEM  66   3.805   0.915  -4.348
  545   1HMA  HEC 166          HM81      HEM  66   9.059   2.745 -12.659
  546   2HMA  HEC 166          HM82      HEM  66   7.665   3.520 -13.421
  547   3HMA  HEC 166          HM83      HEM  66   8.633   4.423 -12.256
  548   1HAA  HEC 166          HP71      HEM  66   5.349   3.728 -13.163
  549   2HAA  HEC 166          HP72      HEM  66   4.103   2.726 -12.422
  550   1HBA  HEC 166          HP73      HEM  66   5.313   0.707 -13.128
  551   2HBA  HEC 166          HP74      HEM  66   6.483   1.700 -13.978
  552   1HMB  HEC 166          HM11      HEM  66  12.703   4.067  -8.263
  553   2HMB  HEC 166          HM12      HEM  66  12.099   2.874  -9.411
  554   3HMB  HEC 166          HM13      HEM  66  11.540   4.564  -9.487
  555    HAB  HEC 166          HT2A      HEM  66  11.605   3.384  -4.581
  556   1HBB  HEC 166          HT21      HEM  66  13.085   5.265  -4.867
  557   2HBB  HEC 166          HT22      HEM  66  12.564   5.487  -6.541
  558   3HBB  HEC 166          HT23      HEM  66  11.414   5.748  -5.222
  559   1HMC  HEC 166          HM31      HEM  66   7.852   1.743  -1.129
  560   2HMC  HEC 166          HM32      HEM  66   9.186   1.333  -2.193
  561   3HMC  HEC 166          HM33      HEM  66   8.751   3.041  -1.919
  562    HAC  HEC 166          HT4A      HEM  66   4.649   0.072  -2.596
  563   1HBC  HEC 166          HT41      HEM  66   5.761   1.984  -0.511
  564   2HBC  HEC 166          HT42      HEM  66   4.287   2.225  -1.458
  565   3HBC  HEC 166          HT43      HEM  66   4.419   0.843  -0.344
  566   1HMD  HEC 166          HM51      HEM  66   1.607   1.301  -4.789
  567   2HMD  HEC 166          HM52      HEM  66   0.602   1.135  -6.219
  568   3HMD  HEC 166          HM53      HEM  66   1.614  -0.213  -5.676
  569   1HAD  HEC 166          HP61      HEM  66   0.651   2.186  -8.704
  570   2HAD  HEC 166          HP62      HEM  66   0.873   0.484  -8.363
  571   1HBD  HEC 166          HP63      HEM  66   0.597   0.326 -10.540
  572   2HBD  HEC 166          HP64      HEM  66   2.343   0.368 -10.449