FMO DATABASE

FMODB ID: VZLN1

Calculation Name: 1JMX-B-Xray549

Preferred Name:

Target Type:

Ligand Name: heme c | 2-amino-3-(6,7-dioxo-6,7-dihydro-1h-indol-3-yl)-propionic acid | nickel (ii) ion

Ligand 3-letter code: HEC | TRQ | NI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JMX

Chain ID: B

ChEMBL ID:

UniProt ID: P0A182

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	345
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5654546.780916
FMO2-HF: Nuclear repulsion	5517611.862803
FMO2-HF: Total energy	-136934.918112
FMO2-MP2: Total energy	-137333.666073

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:4:GLY)

Summations of interaction energy for fragment #1(B:4:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
35.312	41.205	2.074	-3.91	-4.057	-0.039

Interaction energy analysis for fragmet #1(B:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / q_NPA : 0.916

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	6	ALA	0	0.073	0.044	3.860	-2.464	-1.815	-0.004	-0.228	-0.417	0.000
32	B	35	LYS	1	0.776	0.857	2.562	70.735	71.498	0.460	-0.476	-0.748	-0.003
34	B	37	CYS	0	-0.114	-0.050	2.499	-40.407	-37.342	1.495	-2.311	-2.250	-0.028
71	B	74	THR	0	-0.077	-0.089	2.736	-18.632	-17.272	0.124	-0.889	-0.594	-0.008
72	B	76	LYS	1	0.959	0.996	4.660	36.201	36.257	-0.001	-0.006	-0.048	0.000
4	B	7	LEU	0	-0.025	0.005	6.333	2.014	2.014	0.000	0.000	0.000	0.000
5	B	8	LYS	1	0.922	0.964	9.141	28.352	28.352	0.000	0.000	0.000	0.000
6	B	9	ALA	0	0.075	0.023	12.469	0.836	0.836	0.000	0.000	0.000	0.000
7	B	10	GLY	0	-0.008	-0.008	15.292	0.563	0.563	0.000	0.000	0.000	0.000
8	B	11	HIS	0	-0.047	-0.017	14.312	0.558	0.558	0.000	0.000	0.000	0.000
9	B	12	GLU	-1	-0.799	-0.903	16.092	-15.248	-15.248	0.000	0.000	0.000	0.000
10	B	13	TYR	0	-0.008	-0.004	10.778	-1.310	-1.310	0.000	0.000	0.000	0.000
11	B	14	MET	0	0.019	0.023	14.054	1.236	1.236	0.000	0.000	0.000	0.000
12	B	15	ILE	0	-0.033	-0.004	11.461	-1.820	-1.820	0.000	0.000	0.000	0.000
13	B	16	VAL	0	0.039	0.005	13.443	1.826	1.826	0.000	0.000	0.000	0.000
14	B	17	THR	0	-0.048	-0.020	13.551	-1.477	-1.477	0.000	0.000	0.000	0.000
15	B	18	ASN	0	-0.016	-0.033	14.767	1.050	1.050	0.000	0.000	0.000	0.000
16	B	19	TYR	0	0.029	0.010	16.332	-0.634	-0.634	0.000	0.000	0.000	0.000
17	B	20	PRO	0	-0.055	-0.016	15.705	0.247	0.247	0.000	0.000	0.000	0.000
18	B	21	ASN	0	0.033	0.008	14.446	1.021	1.021	0.000	0.000	0.000	0.000
19	B	22	ASN	0	-0.021	0.001	11.295	-1.834	-1.834	0.000	0.000	0.000	0.000
20	B	23	LEU	0	0.041	0.019	9.185	1.832	1.832	0.000	0.000	0.000	0.000
21	B	24	HIS	0	-0.030	-0.032	9.052	-2.202	-2.202	0.000	0.000	0.000	0.000
22	B	25	VAL	0	0.011	0.002	7.876	1.490	1.490	0.000	0.000	0.000	0.000
23	B	26	VAL	0	0.002	-0.011	9.848	-0.871	-0.871	0.000	0.000	0.000	0.000
24	B	27	ASP	-1	-0.807	-0.883	12.172	-20.415	-20.415	0.000	0.000	0.000	0.000
25	B	28	VAL	0	0.016	0.002	13.555	0.913	0.913	0.000	0.000	0.000	0.000
26	B	29	ALA	0	0.000	0.024	16.833	1.135	1.135	0.000	0.000	0.000	0.000
27	B	30	SER	0	-0.034	-0.043	15.353	0.671	0.671	0.000	0.000	0.000	0.000
28	B	31	ASP	-1	-0.813	-0.874	17.346	-14.185	-14.185	0.000	0.000	0.000	0.000
29	B	32	THR	0	-0.028	-0.032	13.861	-0.021	-0.021	0.000	0.000	0.000	0.000
30	B	33	VAL	0	0.017	0.000	9.188	-0.465	-0.465	0.000	0.000	0.000	0.000
31	B	34	TYR	0	-0.032	-0.018	6.862	0.459	0.459	0.000	0.000	0.000	0.000
33	B	36	SER	0	0.010	0.007	5.458	5.758	5.758	0.000	0.000	0.000	0.000
35	B	38	VAL	0	0.013	0.009	6.899	4.216	4.216	0.000	0.000	0.000	0.000
36	B	39	MET	0	-0.039	-0.002	9.291	-1.637	-1.637	0.000	0.000	0.000	0.000
37	B	40	PRO	0	0.018	0.011	11.931	0.462	0.462	0.000	0.000	0.000	0.000
38	B	41	ASP	-1	-0.838	-0.892	14.250	-16.140	-16.140	0.000	0.000	0.000	0.000
39	B	42	LYS	1	0.895	0.937	17.827	14.630	14.630	0.000	0.000	0.000	0.000
40	B	43	PHE	0	0.059	0.037	17.331	0.058	0.058	0.000	0.000	0.000	0.000
41	B	44	GLY	0	0.010	0.026	19.446	0.804	0.804	0.000	0.000	0.000	0.000
42	B	45	PRO	0	-0.050	-0.028	22.547	0.110	0.110	0.000	0.000	0.000	0.000
43	B	46	GLY	0	0.081	0.045	18.653	-0.154	-0.154	0.000	0.000	0.000	0.000
44	B	47	THR	0	-0.007	0.008	18.356	-0.692	-0.692	0.000	0.000	0.000	0.000
45	B	48	ALA	0	0.021	0.017	16.070	-0.179	-0.179	0.000	0.000	0.000	0.000
46	B	49	MET	0	-0.064	-0.029	17.771	0.997	0.997	0.000	0.000	0.000	0.000
47	B	50	MET	0	-0.015	0.019	12.508	-1.060	-1.060	0.000	0.000	0.000	0.000
48	B	51	ALA	0	0.054	0.027	16.005	1.407	1.407	0.000	0.000	0.000	0.000
49	B	52	PRO	0	-0.016	-0.021	17.484	-0.559	-0.559	0.000	0.000	0.000	0.000
50	B	53	ASP	-1	-0.767	-0.841	14.163	-21.426	-21.426	0.000	0.000	0.000	0.000
51	B	54	ASN	0	-0.068	-0.021	14.978	-0.568	-0.568	0.000	0.000	0.000	0.000
52	B	55	ARG	1	0.792	0.863	8.189	31.444	31.444	0.000	0.000	0.000	0.000
53	B	56	THR	0	-0.027	-0.047	10.394	-3.195	-3.195	0.000	0.000	0.000	0.000
54	B	57	ALA	0	0.001	-0.002	11.738	1.948	1.948	0.000	0.000	0.000	0.000
55	B	58	TYR	0	0.009	0.001	13.576	-0.699	-0.699	0.000	0.000	0.000	0.000
56	B	59	VAL	0	-0.032	-0.033	14.401	0.432	0.432	0.000	0.000	0.000	0.000
57	B	60	LEU	0	-0.008	0.023	17.418	0.169	0.169	0.000	0.000	0.000	0.000
58	B	61	ASN	0	-0.013	-0.031	16.771	0.414	0.414	0.000	0.000	0.000	0.000
59	B	62	ASN	0	0.005	-0.008	20.181	0.559	0.559	0.000	0.000	0.000	0.000
60	B	63	HIS	0	-0.009	0.001	21.730	0.961	0.961	0.000	0.000	0.000	0.000
61	B	64	TYR	0	-0.028	-0.033	24.245	0.565	0.565	0.000	0.000	0.000	0.000
62	B	65	GLY	0	0.020	0.019	24.765	0.476	0.476	0.000	0.000	0.000	0.000
63	B	66	ASP	-1	-0.777	-0.839	20.928	-13.547	-13.547	0.000	0.000	0.000	0.000
64	B	67	ILE	0	-0.016	-0.012	19.486	-0.156	-0.156	0.000	0.000	0.000	0.000
65	B	68	TYR	0	0.013	-0.028	14.986	0.078	0.078	0.000	0.000	0.000	0.000
66	B	69	GLY	0	0.019	0.015	14.245	0.552	0.552	0.000	0.000	0.000	0.000
67	B	70	ILE	0	-0.020	-0.012	8.079	-1.242	-1.242	0.000	0.000	0.000	0.000
68	B	71	ASP	-1	-0.735	-0.819	7.572	-38.450	-38.450	0.000	0.000	0.000	0.000
69	B	72	LEU	0	0.058	0.013	6.241	-7.344	-7.344	0.000	0.000	0.000	0.000
70	B	73	ASP	-1	-0.770	-0.848	5.397	-41.709	-41.709	0.000	0.000	0.000	0.000
73	B	77	ASN	0	0.066	0.023	7.354	1.941	1.941	0.000	0.000	0.000	0.000
74	B	78	THR	0	-0.045	-0.032	10.393	0.477	0.477	0.000	0.000	0.000	0.000
75	B	79	PHE	0	0.011	0.005	12.819	1.306	1.306	0.000	0.000	0.000	0.000
76	B	80	HIS	0	-0.059	-0.053	15.892	-1.295	-1.295	0.000	0.000	0.000	0.000
77	B	81	ALA	0	0.044	0.047	18.466	0.569	0.569	0.000	0.000	0.000	0.000
78	B	82	ASN	0	-0.015	-0.022	22.150	0.401	0.401	0.000	0.000	0.000	0.000
79	B	83	LEU	0	-0.017	-0.018	24.644	0.427	0.427	0.000	0.000	0.000	0.000
80	B	84	SER	0	-0.050	-0.023	27.600	0.624	0.624	0.000	0.000	0.000	0.000
81	B	85	SER	0	-0.016	0.004	29.024	0.227	0.227	0.000	0.000	0.000	0.000
82	B	86	VAL	0	-0.013	0.006	30.604	0.196	0.196	0.000	0.000	0.000	0.000
83	B	87	PRO	0	0.038	0.003	34.450	-0.043	-0.043	0.000	0.000	0.000	0.000
84	B	88	GLY	0	0.024	0.014	35.710	0.228	0.228	0.000	0.000	0.000	0.000
85	B	89	GLU	-1	-0.832	-0.909	35.227	-8.363	-8.363	0.000	0.000	0.000	0.000
86	B	90	VAL	0	-0.006	-0.003	30.914	-0.273	-0.273	0.000	0.000	0.000	0.000
87	B	91	GLY	0	0.003	-0.003	31.131	0.287	0.287	0.000	0.000	0.000	0.000
88	B	92	ARG	1	0.859	0.919	27.236	10.770	10.770	0.000	0.000	0.000	0.000
89	B	93	SER	0	0.021	0.030	26.603	0.339	0.339	0.000	0.000	0.000	0.000
90	B	94	MET	0	-0.005	-0.011	27.985	-0.316	-0.316	0.000	0.000	0.000	0.000
91	B	95	TYR	0	0.023	-0.021	25.325	0.353	0.353	0.000	0.000	0.000	0.000
92	B	96	SER	0	-0.019	0.011	26.926	-0.096	-0.096	0.000	0.000	0.000	0.000
93	B	97	PHE	0	0.015	-0.016	19.924	0.118	0.118	0.000	0.000	0.000	0.000
94	B	98	ALA	0	-0.016	-0.006	24.171	0.053	0.053	0.000	0.000	0.000	0.000
95	B	99	ILE	0	0.024	0.021	18.727	-0.107	-0.107	0.000	0.000	0.000	0.000
96	B	100	SER	0	-0.024	-0.030	22.951	0.227	0.227	0.000	0.000	0.000	0.000
97	B	101	PRO	0	0.029	0.001	23.417	-0.603	-0.603	0.000	0.000	0.000	0.000
98	B	102	ASP	-1	-0.798	-0.869	24.027	-12.395	-12.395	0.000	0.000	0.000	0.000
99	B	103	GLY	0	-0.010	-0.001	20.407	-0.397	-0.397	0.000	0.000	0.000	0.000
100	B	104	LYS	1	0.870	0.940	20.477	11.406	11.406	0.000	0.000	0.000	0.000
101	B	105	GLU	-1	-0.764	-0.837	23.050	-10.654	-10.654	0.000	0.000	0.000	0.000
102	B	106	VAL	0	0.006	0.012	20.418	-0.323	-0.323	0.000	0.000	0.000	0.000
103	B	107	TYR	0	-0.046	-0.054	23.725	0.455	0.455	0.000	0.000	0.000	0.000
104	B	108	ALA	0	0.049	0.008	25.638	-0.351	-0.351	0.000	0.000	0.000	0.000
105	B	109	THR	0	-0.060	-0.033	27.643	0.427	0.427	0.000	0.000	0.000	0.000
106	B	110	VAL	0	0.002	0.015	29.370	-0.264	-0.264	0.000	0.000	0.000	0.000
107	B	111	ASN	0	0.000	-0.013	31.738	0.577	0.577	0.000	0.000	0.000	0.000
108	B	112	PRO	0	0.012	0.014	33.850	-0.199	-0.199	0.000	0.000	0.000	0.000
109	B	113	THR	0	-0.041	-0.023	35.283	0.377	0.377	0.000	0.000	0.000	0.000
110	B	114	GLN	0	0.029	0.017	36.612	-0.079	-0.079	0.000	0.000	0.000	0.000
111	B	115	ARG	1	0.905	0.953	34.535	9.181	9.181	0.000	0.000	0.000	0.000
112	B	116	LEU	0	0.004	0.004	39.328	-0.041	-0.041	0.000	0.000	0.000	0.000
113	B	117	ASN	0	-0.005	-0.004	42.342	-0.122	-0.122	0.000	0.000	0.000	0.000
114	B	118	ASP	-1	-0.804	-0.879	44.072	-6.766	-6.766	0.000	0.000	0.000	0.000
115	B	119	HIS	1	0.845	0.913	44.710	6.981	6.981	0.000	0.000	0.000	0.000
116	B	120	TYR	0	0.016	-0.006	38.172	-0.237	-0.237	0.000	0.000	0.000	0.000
117	B	121	VAL	0	0.010	0.001	41.573	0.214	0.214	0.000	0.000	0.000	0.000
118	B	122	VAL	0	-0.022	-0.007	39.036	-0.205	-0.205	0.000	0.000	0.000	0.000
119	B	123	LYS	1	0.843	0.922	38.752	8.107	8.107	0.000	0.000	0.000	0.000
120	B	124	PRO	0	0.014	-0.008	39.626	-0.112	-0.112	0.000	0.000	0.000	0.000
121	B	125	PRO	0	-0.013	-0.001	36.051	-0.120	-0.120	0.000	0.000	0.000	0.000
122	B	126	ARG	1	0.808	0.892	32.904	9.620	9.620	0.000	0.000	0.000	0.000
123	B	127	LEU	0	-0.016	-0.010	30.407	-0.274	-0.274	0.000	0.000	0.000	0.000
124	B	128	GLU	-1	-0.788	-0.895	29.285	-10.228	-10.228	0.000	0.000	0.000	0.000
125	B	129	VAL	0	-0.021	-0.018	27.945	-0.293	-0.293	0.000	0.000	0.000	0.000
126	B	130	PHE	0	0.021	0.012	23.902	0.181	0.181	0.000	0.000	0.000	0.000
127	B	131	SER	0	-0.008	-0.011	24.351	-0.250	-0.250	0.000	0.000	0.000	0.000
128	B	132	THR	0	-0.018	-0.042	18.836	-0.132	-0.132	0.000	0.000	0.000	0.000
129	B	133	ALA	0	-0.023	-0.014	19.044	-0.884	-0.884	0.000	0.000	0.000	0.000
130	B	134	ASP	-1	-0.862	-0.913	20.820	-12.995	-12.995	0.000	0.000	0.000	0.000
131	B	135	GLY	0	-0.016	-0.001	17.630	-0.024	-0.024	0.000	0.000	0.000	0.000
132	B	136	LEU	0	-0.063	-0.045	14.527	-0.091	-0.091	0.000	0.000	0.000	0.000
133	B	137	GLU	-1	-0.888	-0.927	18.599	-13.828	-13.828	0.000	0.000	0.000	0.000
134	B	138	ALA	0	-0.034	0.004	21.626	0.849	0.849	0.000	0.000	0.000	0.000
135	B	139	LYS	1	0.954	0.950	23.368	11.583	11.583	0.000	0.000	0.000	0.000
136	B	140	PRO	0	-0.043	-0.025	27.024	-0.108	-0.108	0.000	0.000	0.000	0.000
137	B	141	VAL	0	0.022	0.020	27.785	0.304	0.304	0.000	0.000	0.000	0.000
138	B	142	ARG	1	0.783	0.864	30.380	10.469	10.469	0.000	0.000	0.000	0.000
139	B	143	THR	0	-0.023	-0.013	31.840	-0.211	-0.211	0.000	0.000	0.000	0.000
140	B	144	PHE	0	0.036	0.033	34.059	0.237	0.237	0.000	0.000	0.000	0.000
141	B	145	PRO	0	0.013	0.018	36.495	-0.190	-0.190	0.000	0.000	0.000	0.000
142	B	146	MET	0	-0.003	-0.005	34.112	-0.007	-0.007	0.000	0.000	0.000	0.000
143	B	147	PRO	0	0.016	0.020	38.034	0.139	0.139	0.000	0.000	0.000	0.000
144	B	148	ARG	1	0.922	0.937	38.282	7.798	7.798	0.000	0.000	0.000	0.000
145	B	149	GLN	0	0.023	0.004	37.561	0.183	0.183	0.000	0.000	0.000	0.000
146	B	150	VAL	0	0.027	0.026	33.114	0.016	0.016	0.000	0.000	0.000	0.000
147	B	151	TYR	0	0.017	0.005	31.705	-0.107	-0.107	0.000	0.000	0.000	0.000
148	B	152	LEU	0	-0.029	0.016	27.335	-0.225	-0.225	0.000	0.000	0.000	0.000
149	B	153	MET	0	-0.038	-0.002	28.218	0.542	0.542	0.000	0.000	0.000	0.000
150	B	154	ARG	1	0.895	0.948	25.404	11.714	11.714	0.000	0.000	0.000	0.000
151	B	155	ALA	0	0.038	0.029	26.709	0.452	0.452	0.000	0.000	0.000	0.000
152	B	156	ALA	0	-0.046	-0.020	28.111	-0.222	-0.222	0.000	0.000	0.000	0.000
153	B	157	ASP	-1	-0.787	-0.900	28.513	-11.182	-11.182	0.000	0.000	0.000	0.000
154	B	158	ASP	-1	-0.840	-0.897	30.317	-9.174	-9.174	0.000	0.000	0.000	0.000
155	B	159	GLY	0	-0.005	0.002	30.421	0.146	0.146	0.000	0.000	0.000	0.000
156	B	160	SER	0	-0.091	-0.046	31.505	0.137	0.137	0.000	0.000	0.000	0.000
157	B	161	LEU	0	-0.023	-0.014	29.010	-0.350	-0.350	0.000	0.000	0.000	0.000
158	B	162	TYR	0	0.025	0.008	31.678	0.398	0.398	0.000	0.000	0.000	0.000
159	B	163	VAL	0	-0.012	-0.015	31.701	-0.387	-0.387	0.000	0.000	0.000	0.000
160	B	164	ALA	0	0.030	0.021	33.114	0.340	0.340	0.000	0.000	0.000	0.000
161	B	165	GLY	0	0.042	0.006	34.775	-0.190	-0.190	0.000	0.000	0.000	0.000
162	B	166	PRO	0	-0.051	-0.010	37.553	0.076	0.076	0.000	0.000	0.000	0.000
163	B	167	ASP	-1	-0.754	-0.851	40.755	-7.091	-7.091	0.000	0.000	0.000	0.000
164	B	168	ILE	0	0.007	0.012	35.977	-0.242	-0.242	0.000	0.000	0.000	0.000
165	B	169	TYR	0	0.026	0.001	37.355	0.238	0.238	0.000	0.000	0.000	0.000
166	B	170	LYS	1	0.844	0.922	36.347	8.388	8.388	0.000	0.000	0.000	0.000
167	B	171	MET	0	-0.013	-0.017	34.752	0.190	0.190	0.000	0.000	0.000	0.000
168	B	172	ASP	-1	-0.759	-0.836	35.076	-8.791	-8.791	0.000	0.000	0.000	0.000
169	B	173	VAL	0	0.013	0.000	30.848	0.102	0.102	0.000	0.000	0.000	0.000
170	B	174	LYS	1	0.859	0.930	30.477	10.025	10.025	0.000	0.000	0.000	0.000
171	B	175	THR	0	-0.007	-0.041	35.755	0.124	0.124	0.000	0.000	0.000	0.000
172	B	176	GLY	0	0.010	0.013	37.230	0.147	0.147	0.000	0.000	0.000	0.000
173	B	177	LYS	1	0.911	0.961	38.237	7.606	7.606	0.000	0.000	0.000	0.000
174	B	178	TYR	0	-0.004	-0.006	38.484	-0.103	-0.103	0.000	0.000	0.000	0.000
175	B	179	THR	0	0.003	-0.007	40.266	0.235	0.235	0.000	0.000	0.000	0.000
176	B	180	VAL	0	-0.017	-0.009	40.930	-0.213	-0.213	0.000	0.000	0.000	0.000
177	B	181	ALA	0	-0.035	-0.014	39.086	0.103	0.103	0.000	0.000	0.000	0.000
178	B	182	LEU	0	0.018	-0.007	39.049	0.036	0.036	0.000	0.000	0.000	0.000
179	B	183	PRO	0	-0.027	0.004	41.510	-0.124	-0.124	0.000	0.000	0.000	0.000
180	B	184	LEU	0	-0.015	-0.025	39.009	-0.045	-0.045	0.000	0.000	0.000	0.000
181	B	185	ARG	1	0.917	0.948	42.429	7.553	7.553	0.000	0.000	0.000	0.000
182	B	186	ASN	0	-0.043	-0.038	45.693	0.306	0.306	0.000	0.000	0.000	0.000
183	B	187	TRP	0	-0.005	-0.001	44.420	0.111	0.111	0.000	0.000	0.000	0.000
184	B	188	ASN	0	-0.010	-0.002	48.176	0.126	0.126	0.000	0.000	0.000	0.000
185	B	189	ARG	1	0.807	0.890	46.554	6.879	6.879	0.000	0.000	0.000	0.000
186	B	190	LYS	1	1.021	0.995	51.959	5.597	5.597	0.000	0.000	0.000	0.000
187	B	191	GLY	0	0.000	-0.003	55.213	0.020	0.020	0.000	0.000	0.000	0.000
188	B	192	TYR	0	-0.028	-0.023	49.091	-0.041	-0.041	0.000	0.000	0.000	0.000
189	B	193	SER	0	0.022	0.020	47.881	0.090	0.090	0.000	0.000	0.000	0.000
190	B	194	ALA	0	0.023	0.010	46.648	-0.059	-0.059	0.000	0.000	0.000	0.000
191	B	195	PRO	0	-0.052	-0.018	42.556	0.023	0.023	0.000	0.000	0.000	0.000
192	B	196	ASP	-1	-0.899	-0.937	40.578	-7.971	-7.971	0.000	0.000	0.000	0.000
193	B	197	VAL	0	-0.032	-0.043	36.099	-0.115	-0.115	0.000	0.000	0.000	0.000
194	B	198	LEU	0	0.028	0.037	33.074	-0.109	-0.109	0.000	0.000	0.000	0.000
195	B	199	TYR	0	0.047	0.000	29.637	-0.183	-0.183	0.000	0.000	0.000	0.000
196	B	200	PHE	0	0.028	0.004	27.672	0.033	0.033	0.000	0.000	0.000	0.000
197	B	201	TRP	0	0.011	0.007	24.804	-0.357	-0.357	0.000	0.000	0.000	0.000
198	B	202	PRO	0	0.022	0.012	23.612	0.320	0.320	0.000	0.000	0.000	0.000
199	B	203	HIS	1	0.893	0.944	23.981	11.375	11.375	0.000	0.000	0.000	0.000
200	B	204	GLN	0	-0.002	-0.012	19.788	-0.014	-0.014	0.000	0.000	0.000	0.000
201	B	205	SER	0	0.003	0.008	23.150	-0.344	-0.344	0.000	0.000	0.000	0.000
202	B	206	PRO	0	0.025	0.002	24.250	0.067	0.067	0.000	0.000	0.000	0.000
203	B	207	ARG	1	0.878	0.953	26.118	9.795	9.795	0.000	0.000	0.000	0.000
204	B	208	HIS	0	-0.048	-0.036	26.650	0.215	0.215	0.000	0.000	0.000	0.000
205	B	209	GLU	-1	-0.772	-0.867	28.499	-9.109	-9.109	0.000	0.000	0.000	0.000
206	B	210	PHE	0	-0.022	-0.012	29.309	-0.449	-0.449	0.000	0.000	0.000	0.000
207	B	211	SER	0	-0.033	-0.028	30.385	0.248	0.248	0.000	0.000	0.000	0.000
208	B	212	MET	0	-0.048	-0.019	31.086	-0.398	-0.398	0.000	0.000	0.000	0.000
209	B	213	LEU	0	-0.022	0.001	33.553	0.225	0.225	0.000	0.000	0.000	0.000
210	B	214	TYR	0	-0.066	-0.048	35.904	-0.099	-0.099	0.000	0.000	0.000	0.000
211	B	215	THR	0	0.012	0.021	39.279	0.100	0.100	0.000	0.000	0.000	0.000
212	B	216	ILE	0	-0.041	-0.027	42.430	0.004	0.004	0.000	0.000	0.000	0.000
213	B	217	ALA	0	0.057	0.038	46.025	0.029	0.029	0.000	0.000	0.000	0.000
214	B	218	ARG	1	0.778	0.855	49.463	6.219	6.219	0.000	0.000	0.000	0.000
215	B	219	PHE	0	-0.034	-0.025	52.100	0.033	0.033	0.000	0.000	0.000	0.000
216	B	220	LYS	0	-0.008	0.016	51.083	0.018	0.018	0.000	0.000	0.000	0.000
217	B	221	ASP	-1	-0.857	-0.930	55.443	-5.209	-5.209	0.000	0.000	0.000	0.000
218	B	222	ASP	-1	-0.883	-0.919	56.435	-5.694	-5.694	0.000	0.000	0.000	0.000
219	B	223	LYS	1	0.794	0.870	58.936	5.418	5.418	0.000	0.000	0.000	0.000
220	B	224	GLN	0	-0.046	-0.009	56.350	0.090	0.090	0.000	0.000	0.000	0.000
221	B	225	ASP	-1	-0.886	-0.935	55.930	-5.797	-5.797	0.000	0.000	0.000	0.000
222	B	226	PRO	0	-0.039	-0.018	55.579	-0.109	-0.109	0.000	0.000	0.000	0.000
223	B	227	ALA	0	0.006	0.004	54.304	0.081	0.081	0.000	0.000	0.000	0.000
224	B	228	THR	0	-0.045	-0.062	56.047	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	229	ALA	0	-0.018	-0.001	52.050	0.002	0.002	0.000	0.000	0.000	0.000
226	B	230	ASP	-1	-0.765	-0.859	50.381	-6.200	-6.200	0.000	0.000	0.000	0.000
227	B	231	LEU	0	-0.006	0.014	46.275	-0.089	-0.089	0.000	0.000	0.000	0.000
228	B	232	LEU	0	-0.017	-0.006	46.050	-0.071	-0.071	0.000	0.000	0.000	0.000
229	B	233	TYR	0	0.051	0.016	37.295	-0.090	-0.090	0.000	0.000	0.000	0.000
230	B	234	GLY	0	0.005	-0.007	40.841	0.135	0.135	0.000	0.000	0.000	0.000
231	B	235	TYR	0	-0.074	-0.050	32.946	-0.350	-0.350	0.000	0.000	0.000	0.000
232	B	236	LEU	0	0.041	0.017	35.751	0.242	0.242	0.000	0.000	0.000	0.000
233	B	237	SER	0	-0.046	-0.032	34.801	-0.317	-0.317	0.000	0.000	0.000	0.000
234	B	238	VAL	0	0.046	0.020	33.655	0.302	0.302	0.000	0.000	0.000	0.000
235	B	239	ASP	-1	-0.829	-0.926	33.087	-9.684	-9.684	0.000	0.000	0.000	0.000
236	B	240	LEU	0	-0.006	-0.015	28.024	0.175	0.175	0.000	0.000	0.000	0.000
237	B	241	LYS	1	0.907	0.983	30.924	10.018	10.018	0.000	0.000	0.000	0.000
238	B	242	THR	0	-0.046	-0.025	32.860	0.262	0.262	0.000	0.000	0.000	0.000
239	B	243	GLY	0	0.019	0.019	35.496	0.259	0.259	0.000	0.000	0.000	0.000
240	B	244	LYS	1	0.855	0.928	37.036	8.626	8.626	0.000	0.000	0.000	0.000
241	B	245	THR	0	-0.007	0.001	37.734	-0.229	-0.229	0.000	0.000	0.000	0.000
242	B	246	HIS	0	-0.032	-0.013	38.464	0.087	0.087	0.000	0.000	0.000	0.000
243	B	247	THR	0	-0.005	-0.008	39.441	-0.190	-0.190	0.000	0.000	0.000	0.000
244	B	248	GLN	0	-0.059	-0.034	41.526	0.123	0.123	0.000	0.000	0.000	0.000
245	B	249	GLU	-1	-0.736	-0.832	41.967	-7.167	-7.167	0.000	0.000	0.000	0.000
246	B	250	PHE	0	-0.064	-0.036	37.943	0.060	0.060	0.000	0.000	0.000	0.000
247	B	251	ALA	0	0.002	0.003	42.431	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	252	ASP	-1	-0.851	-0.920	44.237	-6.614	-6.614	0.000	0.000	0.000	0.000
249	B	253	LEU	0	-0.076	-0.034	42.580	-0.173	-0.173	0.000	0.000	0.000	0.000
250	B	254	THR	0	0.036	0.017	44.108	0.050	0.050	0.000	0.000	0.000	0.000
251	B	255	GLU	-1	-0.793	-0.836	39.078	-8.114	-8.114	0.000	0.000	0.000	0.000
252	B	256	LEU	0	0.000	-0.004	37.850	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	257	TYR	0	-0.063	-0.057	34.605	-0.119	-0.119	0.000	0.000	0.000	0.000
254	B	258	PHE	0	-0.003	-0.003	30.461	0.055	0.055	0.000	0.000	0.000	0.000
255	B	259	THR	0	-0.044	-0.034	27.754	-0.215	-0.215	0.000	0.000	0.000	0.000
256	B	260	GLY	0	0.089	0.023	30.988	0.212	0.212	0.000	0.000	0.000	0.000
257	B	261	LEU	0	-0.085	-0.033	26.456	-0.230	-0.230	0.000	0.000	0.000	0.000
258	B	262	ARG	1	0.893	0.956	31.056	8.992	8.992	0.000	0.000	0.000	0.000
259	B	263	SER	0	0.028	0.019	30.764	-0.432	-0.432	0.000	0.000	0.000	0.000
260	B	264	PRO	0	-0.056	-0.032	27.680	0.288	0.288	0.000	0.000	0.000	0.000
261	B	265	LYS	1	0.831	0.928	30.817	10.147	10.147	0.000	0.000	0.000	0.000
262	B	266	ASP	-1	-0.791	-0.907	32.725	-7.989	-7.989	0.000	0.000	0.000	0.000
263	B	267	PRO	0	-0.011	0.001	35.464	-0.067	-0.067	0.000	0.000	0.000	0.000
264	B	268	ASN	0	-0.019	-0.026	36.376	0.163	0.163	0.000	0.000	0.000	0.000
265	B	269	GLN	0	-0.019	0.002	35.914	-0.057	-0.057	0.000	0.000	0.000	0.000
266	B	270	ILE	0	-0.024	-0.008	34.438	-0.328	-0.328	0.000	0.000	0.000	0.000
267	B	271	TYR	0	-0.001	-0.011	31.613	0.152	0.152	0.000	0.000	0.000	0.000
268	B	272	GLY	0	0.026	0.008	32.523	-0.213	-0.213	0.000	0.000	0.000	0.000
269	B	273	VAL	0	-0.025	-0.011	28.777	0.114	0.114	0.000	0.000	0.000	0.000
270	B	274	LEU	0	0.015	0.016	32.018	-0.014	-0.014	0.000	0.000	0.000	0.000
271	B	275	ASN	0	0.062	0.030	32.143	-0.466	-0.466	0.000	0.000	0.000	0.000
272	B	276	ARG	1	0.860	0.911	34.697	7.934	7.934	0.000	0.000	0.000	0.000
273	B	277	LEU	0	0.016	0.011	29.690	-0.178	-0.178	0.000	0.000	0.000	0.000
274	B	278	ALA	0	-0.025	-0.002	33.704	0.274	0.274	0.000	0.000	0.000	0.000
275	B	279	LYS	1	0.845	0.933	35.363	8.558	8.558	0.000	0.000	0.000	0.000
276	B	280	TYR	0	0.036	-0.011	37.065	0.330	0.330	0.000	0.000	0.000	0.000
277	B	281	ASP	-1	-0.812	-0.890	38.996	-7.442	-7.442	0.000	0.000	0.000	0.000
278	B	282	LEU	0	0.006	-0.010	37.862	0.138	0.138	0.000	0.000	0.000	0.000
279	B	283	LYS	1	0.948	0.982	42.122	6.864	6.864	0.000	0.000	0.000	0.000
280	B	284	GLN	0	-0.114	-0.084	45.199	0.315	0.315	0.000	0.000	0.000	0.000
281	B	285	ARG	1	0.903	0.977	44.651	6.893	6.893	0.000	0.000	0.000	0.000
282	B	286	LYS	1	0.889	0.969	44.008	7.197	7.197	0.000	0.000	0.000	0.000
283	B	287	LEU	0	0.019	0.012	39.991	-0.152	-0.152	0.000	0.000	0.000	0.000
284	B	288	ILE	0	-0.057	-0.041	39.564	0.176	0.176	0.000	0.000	0.000	0.000
285	B	289	LYS	1	0.855	0.917	37.536	8.389	8.389	0.000	0.000	0.000	0.000
286	B	290	ALA	0	0.022	0.005	37.624	-0.126	-0.126	0.000	0.000	0.000	0.000
287	B	291	ALA	0	-0.009	0.006	34.221	0.114	0.114	0.000	0.000	0.000	0.000
288	B	292	ASN	0	0.018	0.000	35.309	-0.089	-0.089	0.000	0.000	0.000	0.000
289	B	293	LEU	0	-0.014	-0.004	30.328	-0.211	-0.211	0.000	0.000	0.000	0.000
290	B	294	ASP	-1	-0.851	-0.911	28.980	-10.300	-10.300	0.000	0.000	0.000	0.000
291	B	295	HIS	1	0.795	0.868	25.535	11.637	11.637	0.000	0.000	0.000	0.000
292	B	296	THR	0	0.046	0.014	30.473	-0.068	-0.068	0.000	0.000	0.000	0.000
293	B	297	TYR	0	-0.069	-0.021	24.280	-0.266	-0.266	0.000	0.000	0.000	0.000
294	B	298	TYR	0	0.019	0.012	26.468	0.247	0.247	0.000	0.000	0.000	0.000
295	B	299	CYS	0	-0.032	0.009	24.048	0.223	0.223	0.000	0.000	0.000	0.000
296	B	300	VAL	0	0.017	0.018	25.177	-0.302	-0.302	0.000	0.000	0.000	0.000
297	B	301	ALA	0	-0.021	-0.009	22.162	-0.247	-0.247	0.000	0.000	0.000	0.000
298	B	302	PHE	0	-0.019	-0.012	24.163	0.250	0.250	0.000	0.000	0.000	0.000
299	B	303	ASP	-1	-0.775	-0.869	22.039	-13.162	-13.162	0.000	0.000	0.000	0.000
300	B	304	LYS	1	0.878	0.892	20.901	15.292	15.292	0.000	0.000	0.000	0.000
301	B	305	LYS	1	0.840	0.920	24.399	11.716	11.716	0.000	0.000	0.000	0.000
302	B	306	GLY	0	-0.017	-0.001	26.468	0.510	0.510	0.000	0.000	0.000	0.000
303	B	307	ASP	-1	-0.862	-0.921	26.228	-10.557	-10.557	0.000	0.000	0.000	0.000
304	B	308	LYS	1	0.780	0.872	20.518	14.655	14.655	0.000	0.000	0.000	0.000
305	B	309	LEU	0	-0.041	-0.019	25.291	-0.077	-0.077	0.000	0.000	0.000	0.000
306	B	310	TYR	0	-0.016	-0.037	19.663	-0.035	-0.035	0.000	0.000	0.000	0.000
307	B	311	LEU	0	-0.012	-0.003	23.628	0.324	0.324	0.000	0.000	0.000	0.000
308	B	312	GLY	0	0.044	-0.004	21.982	-0.550	-0.550	0.000	0.000	0.000	0.000
309	B	313	GLY	0	0.028	0.010	21.944	0.616	0.616	0.000	0.000	0.000	0.000
310	B	314	THR	0	-0.050	-0.044	23.645	-0.022	-0.022	0.000	0.000	0.000	0.000
311	B	315	PHE	0	0.080	0.038	23.668	-0.387	-0.387	0.000	0.000	0.000	0.000
312	B	316	ASN	0	0.003	0.000	18.925	0.173	0.173	0.000	0.000	0.000	0.000
313	B	317	ASP	-1	-0.839	-0.902	19.348	-13.181	-13.181	0.000	0.000	0.000	0.000
314	B	318	LEU	0	0.043	0.037	17.204	0.311	0.311	0.000	0.000	0.000	0.000
315	B	319	ALA	0	0.002	0.011	21.135	0.117	0.117	0.000	0.000	0.000	0.000
316	B	320	VAL	0	-0.013	-0.010	21.344	-0.205	-0.205	0.000	0.000	0.000	0.000
317	B	321	PHE	0	0.037	0.006	24.263	0.370	0.370	0.000	0.000	0.000	0.000
318	B	322	ASN	0	0.049	0.035	27.377	-0.094	-0.094	0.000	0.000	0.000	0.000
319	B	323	PRO	0	0.018	0.012	28.688	0.302	0.302	0.000	0.000	0.000	0.000
320	B	324	ASP	-1	-0.874	-0.926	31.531	-9.163	-9.163	0.000	0.000	0.000	0.000
321	B	325	THR	0	0.032	-0.006	33.772	0.214	0.214	0.000	0.000	0.000	0.000
322	B	326	LEU	0	-0.016	0.004	32.594	0.233	0.233	0.000	0.000	0.000	0.000
323	B	327	GLU	-1	-0.867	-0.929	32.726	-8.519	-8.519	0.000	0.000	0.000	0.000
324	B	328	LYS	1	0.805	0.899	27.139	10.545	10.545	0.000	0.000	0.000	0.000
325	B	329	VAL	0	0.000	0.000	26.034	0.188	0.188	0.000	0.000	0.000	0.000
326	B	330	LYS	1	0.899	0.950	19.187	14.947	14.947	0.000	0.000	0.000	0.000
327	B	331	ASN	0	0.015	0.007	22.869	0.395	0.395	0.000	0.000	0.000	0.000
328	B	332	ILE	0	-0.027	-0.005	16.004	-0.296	-0.296	0.000	0.000	0.000	0.000
329	B	333	LYS	1	0.878	0.951	18.604	13.836	13.836	0.000	0.000	0.000	0.000
330	B	334	LEU	0	0.012	-0.001	14.137	-0.978	-0.978	0.000	0.000	0.000	0.000
331	B	335	PRO	0	-0.030	-0.019	11.541	0.872	0.872	0.000	0.000	0.000	0.000
332	B	336	GLY	0	0.031	0.022	14.556	-0.751	-0.751	0.000	0.000	0.000	0.000
333	B	337	GLY	0	0.009	0.008	16.982	0.901	0.901	0.000	0.000	0.000	0.000
334	B	338	ASP	-1	-0.863	-0.943	19.470	-13.244	-13.244	0.000	0.000	0.000	0.000
335	B	339	MET	0	-0.031	0.014	18.460	-0.849	-0.849	0.000	0.000	0.000	0.000
336	B	340	SER	0	-0.003	0.004	20.491	-0.033	-0.033	0.000	0.000	0.000	0.000
337	B	341	THR	0	-0.010	-0.005	23.779	0.196	0.196	0.000	0.000	0.000	0.000
338	B	342	THR	0	0.020	0.004	18.287	0.124	0.124	0.000	0.000	0.000	0.000
339	B	343	THR	0	0.007	-0.029	20.474	1.021	1.021	0.000	0.000	0.000	0.000
340	B	344	PRO	0	-0.019	-0.016	18.449	-0.654	-0.654	0.000	0.000	0.000	0.000
341	B	345	GLN	0	-0.013	0.007	17.436	1.321	1.321	0.000	0.000	0.000	0.000
342	B	346	VAL	0	0.010	0.006	16.882	-1.254	-1.254	0.000	0.000	0.000	0.000
343	B	347	PHE	0	-0.057	-0.030	11.825	0.895	0.895	0.000	0.000	0.000	0.000
344	B	348	ILE	0	0.030	0.015	16.917	-0.277	-0.277	0.000	0.000	0.000	0.000
345	B	349	ARG	0	0.008	0.004	10.365	5.647	5.647	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:GLY)