FMO DATABASE

FMODB ID: 97782

Calculation Name: 3ZHC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: formic acid | chloride ion

Ligand 3-letter code: FMT | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3ZHC

Chain ID: A

ChEMBL ID:

UniProt ID: Q2VY22

Base Structure: X-ray

Registration Date: 2025-10-04

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	400
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7254607.623927
FMO2-HF: Nuclear repulsion	7094377.551516
FMO2-HF: Total energy	-160230.072411
FMO2-MP2: Total energy	-160693.885431

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(A:6:MET)

Summations of interaction energy for fragment #1(A:6:MET)

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.
-43.811	-32.318	9.516	-6.197	-14.809	-0.07

Interaction energy analysis for fragmet #1(A:6:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.778 / q_NPA : 0.893

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	A	8	LEU	0	0.032	0.038	3.865	0.969	2.575	-0.016	-0.666	-0.925	-0.001
329	A	337	TRP	0	-0.039	-0.045	2.291	-9.465	-7.349	1.882	-1.119	-2.879	-0.012
330	A	338	LYS	1	0.937	0.979	3.631	37.394	38.301	0.040	-0.269	-0.678	-0.001
331	A	339	ARG	1	0.806	0.875	2.275	6.777	10.713	5.383	-3.969	-5.350	-0.039
332	A	340	THR	0	-0.012	-0.028	2.870	2.427	1.429	0.192	1.578	-0.772	-0.005
333	A	341	SER	0	-0.014	-0.004	5.274	2.859	2.921	-0.001	-0.002	-0.058	0.000
337	A	345	ASP	-1	-0.810	-0.904	4.931	-36.282	-36.214	-0.001	-0.002	-0.064	0.000
338	A	346	TRP	0	-0.064	-0.051	2.749	3.185	4.421	0.344	-0.543	-1.036	-0.007
339	A	347	VAL	0	0.003	0.009	5.369	-1.021	-0.994	-0.001	0.000	-0.025	0.000
377	A	385	ASN	0	-0.017	-0.015	2.832	-0.829	-0.121	1.087	-0.539	-1.255	0.001
379	A	387	GLN	0	0.016	0.007	3.321	0.995	2.008	0.356	-0.454	-0.916	-0.005
381	A	389	MET	0	-0.027	0.018	3.772	-1.506	-0.694	0.251	-0.212	-0.851	-0.001
4	A	9	GLU	-1	-0.868	-0.945	6.149	-31.681	-31.681	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.824	0.890	9.158	22.686	22.686	0.000	0.000	0.000	0.000
6	A	11	VAL	0	-0.017	0.007	10.465	-1.747	-1.747	0.000	0.000	0.000	0.000
7	A	12	VAL	0	-0.015	0.006	12.932	1.183	1.183	0.000	0.000	0.000	0.000
8	A	13	ILE	0	-0.014	-0.004	15.811	-0.602	-0.602	0.000	0.000	0.000	0.000
9	A	14	VAL	0	-0.003	0.000	18.234	0.650	0.650	0.000	0.000	0.000	0.000
10	A	15	SER	0	0.005	-0.001	21.430	-0.257	-0.257	0.000	0.000	0.000	0.000
11	A	16	ARG	1	0.713	0.850	23.546	10.125	10.125	0.000	0.000	0.000	0.000
12	A	17	HIS	0	0.028	0.017	26.844	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	18	GLY	0	0.073	0.032	29.482	-0.073	-0.073	0.000	0.000	0.000	0.000
14	A	19	VAL	0	-0.005	-0.008	30.240	0.225	0.225	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.856	0.935	33.433	8.649	8.649	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.075	0.049	36.419	0.061	0.061	0.000	0.000	0.000	0.000
17	A	22	PRO	0	0.002	-0.005	39.074	-0.167	-0.167	0.000	0.000	0.000	0.000
18	A	23	THR	0	0.018	-0.001	38.382	0.090	0.090	0.000	0.000	0.000	0.000
19	A	24	LYS	1	0.938	0.972	41.294	7.224	7.224	0.000	0.000	0.000	0.000
20	A	25	PHE	0	0.033	0.009	44.963	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	26	THR	0	0.027	-0.010	47.953	0.100	0.100	0.000	0.000	0.000	0.000
22	A	27	PRO	0	0.048	0.007	50.749	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	28	ILE	0	0.036	0.028	49.971	0.026	0.026	0.000	0.000	0.000	0.000
24	A	29	MET	0	-0.035	0.007	45.584	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.940	0.987	50.022	5.700	5.700	0.000	0.000	0.000	0.000
26	A	31	ASN	0	0.045	0.018	53.137	0.005	0.005	0.000	0.000	0.000	0.000
27	A	32	VAL	0	-0.006	-0.001	49.585	0.068	0.068	0.000	0.000	0.000	0.000
28	A	33	THR	0	-0.011	-0.015	51.131	-0.060	-0.060	0.000	0.000	0.000	0.000
29	A	34	PRO	0	-0.022	0.009	53.504	0.063	0.063	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.824	-0.880	52.236	-5.820	-5.820	0.000	0.000	0.000	0.000
31	A	36	GLN	0	-0.029	-0.025	53.095	-0.028	-0.028	0.000	0.000	0.000	0.000
32	A	37	TRP	0	0.007	-0.006	44.485	-0.140	-0.140	0.000	0.000	0.000	0.000
33	A	38	PRO	0	-0.011	0.011	45.628	0.088	0.088	0.000	0.000	0.000	0.000
34	A	39	GLN	0	-0.015	-0.024	46.704	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	40	TRP	0	-0.021	-0.022	38.559	-0.132	-0.132	0.000	0.000	0.000	0.000
36	A	41	ASP	-1	-0.897	-0.946	43.413	-7.088	-7.088	0.000	0.000	0.000	0.000
37	A	42	VAL	0	-0.021	0.000	39.957	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	43	PRO	0	-0.001	-0.002	42.544	0.074	0.074	0.000	0.000	0.000	0.000
39	A	44	LEU	0	0.017	-0.001	42.107	-0.166	-0.166	0.000	0.000	0.000	0.000
40	A	45	GLY	0	-0.008	-0.009	38.947	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	46	TRP	0	-0.003	0.005	37.875	-0.240	-0.240	0.000	0.000	0.000	0.000
42	A	47	LEU	0	-0.037	-0.008	32.129	0.009	0.009	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.011	-0.015	36.068	0.115	0.115	0.000	0.000	0.000	0.000
44	A	49	PRO	0	0.009	-0.012	35.430	-0.255	-0.255	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.901	0.954	34.583	8.456	8.456	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.004	0.005	32.431	-0.283	-0.283	0.000	0.000	0.000	0.000
47	A	52	GLY	0	-0.007	-0.015	30.772	-0.354	-0.354	0.000	0.000	0.000	0.000
48	A	53	GLU	-1	-0.892	-0.947	29.852	-9.650	-9.650	0.000	0.000	0.000	0.000
49	A	54	LEU	0	0.022	0.027	28.723	-0.421	-0.421	0.000	0.000	0.000	0.000
50	A	55	VAL	0	0.049	0.021	25.388	-0.466	-0.466	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.081	-0.037	25.106	-0.469	-0.469	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.785	-0.906	25.025	-12.088	-12.088	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.014	0.005	21.524	-0.662	-0.662	0.000	0.000	0.000	0.000
54	A	59	GLY	0	0.017	0.004	20.671	-0.847	-0.847	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.011	-0.008	20.865	-0.409	-0.409	0.000	0.000	0.000	0.000
56	A	61	TYR	0	-0.010	0.009	15.554	-0.946	-0.946	0.000	0.000	0.000	0.000
57	A	62	GLN	0	-0.019	-0.029	15.566	-2.108	-2.108	0.000	0.000	0.000	0.000
58	A	63	ARG	1	0.810	0.897	16.013	13.157	13.157	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.014	0.012	16.533	-1.109	-1.109	0.000	0.000	0.000	0.000
60	A	65	TRP	0	0.039	0.017	8.908	-2.359	-2.359	0.000	0.000	0.000	0.000
61	A	66	PHE	0	0.056	0.008	11.459	-2.519	-2.519	0.000	0.000	0.000	0.000
62	A	67	THR	0	-0.040	-0.023	12.265	-1.268	-1.268	0.000	0.000	0.000	0.000
63	A	68	SER	0	-0.103	-0.059	11.625	-1.616	-1.616	0.000	0.000	0.000	0.000
64	A	69	LYS	1	0.884	0.940	6.660	31.632	31.632	0.000	0.000	0.000	0.000
65	A	70	GLY	0	-0.023	-0.003	8.248	-3.992	-3.992	0.000	0.000	0.000	0.000
66	A	71	LEU	0	-0.071	-0.009	10.057	-0.167	-0.167	0.000	0.000	0.000	0.000
67	A	72	LEU	0	-0.014	-0.012	11.513	1.879	1.879	0.000	0.000	0.000	0.000
68	A	73	ASN	0	-0.013	-0.009	15.012	-1.677	-1.677	0.000	0.000	0.000	0.000
69	A	74	ASN	0	0.015	0.004	17.130	1.060	1.060	0.000	0.000	0.000	0.000
70	A	75	GLN	0	0.025	0.019	18.757	-0.096	-0.096	0.000	0.000	0.000	0.000
71	A	76	THR	0	0.020	0.005	22.033	-0.174	-0.174	0.000	0.000	0.000	0.000
72	A	77	CYS	0	-0.041	-0.003	24.685	0.297	0.297	0.000	0.000	0.000	0.000
73	A	78	PRO	0	0.046	0.020	20.487	-0.301	-0.301	0.000	0.000	0.000	0.000
74	A	79	SER	0	0.018	0.015	20.754	0.745	0.745	0.000	0.000	0.000	0.000
75	A	80	PRO	0	0.024	-0.011	22.138	-0.269	-0.269	0.000	0.000	0.000	0.000
76	A	81	GLY	0	0.015	0.010	21.958	-0.422	-0.422	0.000	0.000	0.000	0.000
77	A	82	GLN	0	-0.015	0.008	16.682	-1.510	-1.510	0.000	0.000	0.000	0.000
78	A	83	VAL	0	0.013	0.000	17.954	-0.781	-0.781	0.000	0.000	0.000	0.000
79	A	84	ALA	0	-0.015	0.006	20.421	0.707	0.707	0.000	0.000	0.000	0.000
80	A	85	VAL	0	0.010	0.003	21.955	-0.422	-0.422	0.000	0.000	0.000	0.000
81	A	86	ILE	0	0.001	0.009	24.155	0.437	0.437	0.000	0.000	0.000	0.000
82	A	87	ALA	0	-0.002	0.001	26.576	-0.227	-0.227	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.777	-0.883	29.290	-8.954	-8.954	0.000	0.000	0.000	0.000
84	A	89	THR	0	-0.084	-0.057	31.920	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.817	-0.887	34.741	-8.148	-8.148	0.000	0.000	0.000	0.000
86	A	91	GLN	0	0.087	0.054	34.869	-0.364	-0.364	0.000	0.000	0.000	0.000
87	A	92	ARG	1	0.770	0.881	33.784	8.404	8.404	0.000	0.000	0.000	0.000
88	A	93	THR	0	-0.048	-0.007	30.098	-0.211	-0.211	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.867	0.913	30.279	8.070	8.070	0.000	0.000	0.000	0.000
90	A	95	LYS	1	0.868	0.920	31.342	8.570	8.570	0.000	0.000	0.000	0.000
91	A	96	THR	0	0.035	0.000	26.904	-0.142	-0.142	0.000	0.000	0.000	0.000
92	A	97	GLY	0	0.022	0.014	26.774	-0.412	-0.412	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.879	-0.932	27.300	-9.419	-9.419	0.000	0.000	0.000	0.000
94	A	99	ALA	0	-0.031	-0.001	29.044	-0.119	-0.119	0.000	0.000	0.000	0.000
95	A	100	PHE	0	0.062	0.033	19.133	-0.315	-0.315	0.000	0.000	0.000	0.000
96	A	101	LEU	0	-0.023	-0.017	23.984	-0.505	-0.505	0.000	0.000	0.000	0.000
97	A	102	ALA	0	-0.043	-0.021	25.942	-0.095	-0.095	0.000	0.000	0.000	0.000
98	A	103	GLY	0	0.034	0.027	24.996	0.127	0.127	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.065	-0.019	18.338	-0.328	-0.328	0.000	0.000	0.000	0.000
100	A	105	ALA	0	-0.042	-0.035	22.427	-0.530	-0.530	0.000	0.000	0.000	0.000
101	A	106	PRO	0	0.084	0.054	24.953	0.511	0.511	0.000	0.000	0.000	0.000
102	A	107	LYS	1	0.921	0.938	28.464	9.531	9.531	0.000	0.000	0.000	0.000
103	A	109	GLN	0	-0.041	-0.016	28.965	0.118	0.118	0.000	0.000	0.000	0.000
104	A	110	ILE	0	0.013	0.018	23.844	0.027	0.027	0.000	0.000	0.000	0.000
105	A	111	GLN	0	0.026	0.019	28.042	0.141	0.141	0.000	0.000	0.000	0.000
106	A	112	VAL	0	0.001	0.002	27.828	-0.439	-0.439	0.000	0.000	0.000	0.000
107	A	113	HIS	0	-0.072	-0.042	27.470	0.203	0.203	0.000	0.000	0.000	0.000
108	A	114	TYR	0	-0.002	-0.005	30.038	-0.205	-0.205	0.000	0.000	0.000	0.000
109	A	115	GLN	0	0.015	-0.010	32.632	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	116	LYS	1	0.854	0.912	33.457	9.182	9.182	0.000	0.000	0.000	0.000
111	A	117	ASP	-1	-0.830	-0.901	38.311	-7.698	-7.698	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.883	-0.920	38.702	-8.165	-8.165	0.000	0.000	0.000	0.000
113	A	119	GLU	-1	-0.783	-0.878	39.486	-7.310	-7.310	0.000	0.000	0.000	0.000
114	A	120	LYS	1	0.774	0.874	38.494	7.240	7.240	0.000	0.000	0.000	0.000
115	A	121	ASN	0	0.036	-0.001	37.933	0.171	0.171	0.000	0.000	0.000	0.000
116	A	122	ASP	-1	-0.693	-0.821	31.465	-9.685	-9.685	0.000	0.000	0.000	0.000
117	A	123	PRO	0	-0.049	-0.026	33.218	-0.103	-0.103	0.000	0.000	0.000	0.000
118	A	124	LEU	0	-0.003	-0.008	25.583	-0.115	-0.115	0.000	0.000	0.000	0.000
119	A	125	PHE	0	0.008	0.006	26.895	-0.264	-0.264	0.000	0.000	0.000	0.000
120	A	126	ASN	0	-0.053	-0.023	30.337	0.179	0.179	0.000	0.000	0.000	0.000
121	A	127	PRO	0	0.045	0.032	30.311	0.333	0.333	0.000	0.000	0.000	0.000
122	A	128	VAL	0	-0.008	-0.009	33.419	0.201	0.201	0.000	0.000	0.000	0.000
123	A	129	LYS	1	0.917	0.955	35.853	8.266	8.266	0.000	0.000	0.000	0.000
124	A	130	MET	0	-0.079	0.002	36.495	0.269	0.269	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.006	0.016	38.442	0.084	0.084	0.000	0.000	0.000	0.000
126	A	132	LYS	1	0.850	0.941	33.614	8.256	8.256	0.000	0.000	0.000	0.000
127	A	133	CYS	0	-0.065	-0.008	30.465	0.291	0.291	0.000	0.000	0.000	0.000
128	A	134	SER	0	-0.008	-0.019	36.634	0.133	0.133	0.000	0.000	0.000	0.000
129	A	135	PHE	0	-0.011	-0.008	34.109	-0.121	-0.121	0.000	0.000	0.000	0.000
130	A	136	ASN	0	0.055	0.029	38.393	0.276	0.276	0.000	0.000	0.000	0.000
131	A	137	THR	0	0.008	-0.005	39.988	-0.088	-0.088	0.000	0.000	0.000	0.000
132	A	138	LEU	0	0.036	0.026	42.125	-0.031	-0.031	0.000	0.000	0.000	0.000
133	A	139	GLN	0	0.007	0.003	38.073	-0.135	-0.135	0.000	0.000	0.000	0.000
134	A	140	VAL	0	0.027	0.011	36.116	-0.110	-0.110	0.000	0.000	0.000	0.000
135	A	141	CYS	0	-0.034	-0.026	38.217	-0.264	-0.264	0.000	0.000	0.000	0.000
136	A	142	ASN	0	0.021	0.013	40.661	0.062	0.062	0.000	0.000	0.000	0.000
137	A	143	ALA	0	0.081	0.050	35.136	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	144	ILE	0	-0.032	-0.026	36.129	-0.117	-0.117	0.000	0.000	0.000	0.000
139	A	145	LEU	0	-0.018	-0.012	37.797	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	146	GLU	-1	-0.925	-0.958	37.902	-7.479	-7.479	0.000	0.000	0.000	0.000
141	A	147	ARG	1	0.816	0.883	30.792	9.049	9.049	0.000	0.000	0.000	0.000
142	A	148	ALA	0	-0.024	-0.011	36.390	-0.062	-0.062	0.000	0.000	0.000	0.000
143	A	149	GLY	0	-0.005	-0.003	39.313	0.055	0.055	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.007	0.000	40.893	0.164	0.164	0.000	0.000	0.000	0.000
145	A	151	ASN	0	0.028	-0.005	43.711	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	152	ILE	0	0.060	0.017	42.230	-0.119	-0.119	0.000	0.000	0.000	0.000
147	A	153	GLU	-1	-0.918	-0.927	44.687	-6.045	-6.045	0.000	0.000	0.000	0.000
148	A	154	LEU	0	0.000	0.007	42.290	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	155	TYR	0	-0.014	-0.031	35.857	-0.139	-0.139	0.000	0.000	0.000	0.000
150	A	156	THR	0	-0.015	-0.024	41.846	-0.117	-0.117	0.000	0.000	0.000	0.000
151	A	157	GLN	0	-0.009	-0.012	44.416	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	158	ARG	1	0.833	0.925	35.992	7.834	7.834	0.000	0.000	0.000	0.000
153	A	159	TYR	0	0.023	0.013	35.607	-0.241	-0.241	0.000	0.000	0.000	0.000
154	A	160	GLN	0	0.043	0.035	41.450	0.053	0.053	0.000	0.000	0.000	0.000
155	A	161	SER	0	0.014	0.005	41.340	0.110	0.110	0.000	0.000	0.000	0.000
156	A	162	SER	0	-0.009	0.003	39.452	0.068	0.068	0.000	0.000	0.000	0.000
157	A	163	PHE	0	-0.001	0.000	42.212	0.035	0.035	0.000	0.000	0.000	0.000
158	A	164	ARG	1	0.759	0.844	45.377	6.423	6.423	0.000	0.000	0.000	0.000
159	A	165	THR	0	0.001	-0.008	42.432	0.082	0.082	0.000	0.000	0.000	0.000
160	A	166	LEU	0	0.012	-0.004	43.462	0.023	0.023	0.000	0.000	0.000	0.000
161	A	167	GLU	-1	-0.696	-0.833	45.560	-6.175	-6.175	0.000	0.000	0.000	0.000
162	A	168	ASN	0	-0.008	0.004	47.866	0.233	0.233	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.001	0.009	44.392	0.073	0.073	0.000	0.000	0.000	0.000
164	A	170	LEU	0	-0.017	-0.013	47.521	0.041	0.041	0.000	0.000	0.000	0.000
165	A	171	ASN	0	0.015	0.015	49.901	0.151	0.151	0.000	0.000	0.000	0.000
166	A	172	PHE	0	0.041	0.008	51.726	0.113	0.113	0.000	0.000	0.000	0.000
167	A	173	SER	0	-0.002	0.003	53.744	0.045	0.045	0.000	0.000	0.000	0.000
168	A	174	GLN	0	-0.034	-0.014	56.937	0.094	0.094	0.000	0.000	0.000	0.000
169	A	175	SER	0	-0.025	-0.005	55.213	0.034	0.034	0.000	0.000	0.000	0.000
170	A	176	GLU	-1	-0.830	-0.884	57.300	-5.060	-5.060	0.000	0.000	0.000	0.000
171	A	177	THR	0	-0.034	-0.038	54.267	0.099	0.099	0.000	0.000	0.000	0.000
172	A	178	CYS	0	-0.037	0.006	56.487	0.023	0.023	0.000	0.000	0.000	0.000
173	A	179	LYS	1	0.822	0.893	58.839	5.010	5.010	0.000	0.000	0.000	0.000
174	A	180	THR	0	0.009	-0.024	61.844	0.099	0.099	0.000	0.000	0.000	0.000
175	A	181	THR	0	-0.045	-0.012	59.678	0.053	0.053	0.000	0.000	0.000	0.000
176	A	182	GLU	-1	-0.846	-0.888	62.423	-4.767	-4.767	0.000	0.000	0.000	0.000
177	A	183	LYS	1	0.855	0.899	62.045	4.915	4.915	0.000	0.000	0.000	0.000
178	A	184	SER	0	0.023	0.011	60.141	0.028	0.028	0.000	0.000	0.000	0.000
179	A	185	THR	0	0.004	0.009	62.654	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	186	LYS	1	0.922	0.959	56.823	5.361	5.361	0.000	0.000	0.000	0.000
181	A	188	THR	0	-0.011	0.000	51.045	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	189	LEU	0	0.023	-0.005	47.110	0.050	0.050	0.000	0.000	0.000	0.000
183	A	190	PRO	0	-0.062	-0.047	47.330	0.044	0.044	0.000	0.000	0.000	0.000
184	A	191	GLU	-1	-0.928	-0.941	49.917	-5.564	-5.564	0.000	0.000	0.000	0.000
185	A	192	ALA	0	-0.008	0.002	53.694	0.080	0.080	0.000	0.000	0.000	0.000
186	A	193	LEU	0	-0.065	-0.031	50.619	0.029	0.029	0.000	0.000	0.000	0.000
187	A	194	PRO	0	0.110	0.056	50.220	-0.174	-0.174	0.000	0.000	0.000	0.000
188	A	195	SER	0	-0.070	-0.043	46.045	-0.093	-0.093	0.000	0.000	0.000	0.000
189	A	196	GLU	-1	-0.927	-0.946	47.424	-6.050	-6.050	0.000	0.000	0.000	0.000
190	A	197	LEU	0	-0.027	-0.021	40.687	-0.133	-0.133	0.000	0.000	0.000	0.000
191	A	198	LYS	1	0.965	0.991	44.005	6.556	6.556	0.000	0.000	0.000	0.000
192	A	200	THR	0	-0.037	-0.048	42.221	0.178	0.178	0.000	0.000	0.000	0.000
193	A	201	PRO	0	0.039	0.001	41.417	-0.157	-0.157	0.000	0.000	0.000	0.000
194	A	202	ASP	-1	-0.775	-0.856	39.353	-7.291	-7.291	0.000	0.000	0.000	0.000
195	A	203	ASN	0	-0.044	-0.041	38.348	-0.469	-0.469	0.000	0.000	0.000	0.000
196	A	204	VAL	0	0.044	0.034	37.651	0.128	0.128	0.000	0.000	0.000	0.000
197	A	205	SER	0	-0.104	-0.044	39.537	-0.045	-0.045	0.000	0.000	0.000	0.000
198	A	206	LEU	0	0.080	0.030	40.188	0.055	0.055	0.000	0.000	0.000	0.000
199	A	207	PRO	0	-0.038	-0.015	43.183	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	208	GLY	0	0.118	0.060	46.591	0.061	0.061	0.000	0.000	0.000	0.000
201	A	209	ALA	0	-0.004	-0.005	47.089	-0.117	-0.117	0.000	0.000	0.000	0.000
202	A	210	TRP	0	-0.034	-0.003	38.770	-0.202	-0.202	0.000	0.000	0.000	0.000
203	A	211	SER	0	-0.009	0.004	42.294	-0.187	-0.187	0.000	0.000	0.000	0.000
204	A	212	LEU	0	-0.012	0.008	42.879	-0.133	-0.133	0.000	0.000	0.000	0.000
205	A	213	SER	0	0.054	-0.001	42.773	-0.059	-0.059	0.000	0.000	0.000	0.000
206	A	214	SER	0	-0.002	0.002	38.216	-0.214	-0.214	0.000	0.000	0.000	0.000
207	A	215	THR	0	-0.056	-0.036	38.700	-0.205	-0.205	0.000	0.000	0.000	0.000
208	A	216	LEU	0	-0.015	-0.025	40.691	-0.090	-0.090	0.000	0.000	0.000	0.000
209	A	217	THR	0	0.002	-0.012	38.705	-0.107	-0.107	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.805	-0.887	34.299	-9.130	-9.130	0.000	0.000	0.000	0.000
211	A	219	ILE	0	-0.046	-0.024	37.457	-0.081	-0.081	0.000	0.000	0.000	0.000
212	A	220	PHE	0	0.022	0.006	39.914	0.001	0.001	0.000	0.000	0.000	0.000
213	A	221	LEU	0	0.027	0.014	31.948	-0.033	-0.033	0.000	0.000	0.000	0.000
214	A	222	LEU	0	-0.027	-0.011	34.492	-0.131	-0.131	0.000	0.000	0.000	0.000
215	A	223	GLN	0	0.030	-0.003	36.886	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	224	GLU	-1	-0.841	-0.905	35.767	-8.099	-8.099	0.000	0.000	0.000	0.000
217	A	225	ALA	0	-0.003	-0.006	32.948	-0.083	-0.083	0.000	0.000	0.000	0.000
218	A	226	GLN	0	0.023	0.019	34.667	-0.342	-0.342	0.000	0.000	0.000	0.000
219	A	227	GLY	0	0.012	0.006	37.342	0.093	0.093	0.000	0.000	0.000	0.000
220	A	228	MET	0	-0.041	-0.009	38.604	0.160	0.160	0.000	0.000	0.000	0.000
221	A	229	PRO	0	0.004	0.003	42.172	-0.056	-0.056	0.000	0.000	0.000	0.000
222	A	230	GLN	0	-0.020	-0.014	44.896	0.083	0.083	0.000	0.000	0.000	0.000
223	A	231	VAL	0	0.014	0.013	40.308	0.043	0.043	0.000	0.000	0.000	0.000
224	A	232	ALA	0	0.014	0.002	43.214	0.062	0.062	0.000	0.000	0.000	0.000
225	A	233	TRP	0	-0.036	-0.035	45.157	0.018	0.018	0.000	0.000	0.000	0.000
226	A	234	GLY	0	-0.006	-0.001	45.830	0.126	0.126	0.000	0.000	0.000	0.000
227	A	235	ARG	1	0.744	0.848	46.491	6.131	6.131	0.000	0.000	0.000	0.000
228	A	236	ILE	0	-0.022	0.007	40.012	0.018	0.018	0.000	0.000	0.000	0.000
229	A	237	THR	0	-0.014	-0.005	42.216	-0.090	-0.090	0.000	0.000	0.000	0.000
230	A	238	GLY	0	0.015	0.003	39.267	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	239	GLU	-1	-0.943	-0.987	32.615	-9.264	-9.264	0.000	0.000	0.000	0.000
232	A	240	LYS	1	0.881	0.929	36.140	7.418	7.418	0.000	0.000	0.000	0.000
233	A	241	GLU	-1	-0.802	-0.893	38.082	-7.062	-7.062	0.000	0.000	0.000	0.000
234	A	242	TRP	0	0.040	0.007	35.748	-0.051	-0.051	0.000	0.000	0.000	0.000
235	A	243	ARG	1	0.858	0.930	28.531	9.939	9.939	0.000	0.000	0.000	0.000
236	A	244	ASP	-1	-0.826	-0.880	35.568	-7.725	-7.725	0.000	0.000	0.000	0.000
237	A	245	LEU	0	0.006	0.011	38.736	0.050	0.050	0.000	0.000	0.000	0.000
238	A	246	LEU	0	0.003	-0.006	34.277	0.038	0.038	0.000	0.000	0.000	0.000
239	A	247	SER	0	-0.043	-0.022	34.775	-0.246	-0.246	0.000	0.000	0.000	0.000
240	A	248	LEU	0	0.008	0.008	35.833	-0.050	-0.050	0.000	0.000	0.000	0.000
241	A	249	HIS	1	0.840	0.938	32.734	8.894	8.894	0.000	0.000	0.000	0.000
242	A	250	ASN	0	0.021	0.001	31.541	-0.173	-0.173	0.000	0.000	0.000	0.000
243	A	251	ALA	0	0.049	0.032	32.751	-0.144	-0.144	0.000	0.000	0.000	0.000
244	A	252	GLN	0	0.053	0.034	34.920	0.235	0.235	0.000	0.000	0.000	0.000
245	A	253	PHE	0	-0.021	-0.017	31.504	0.052	0.052	0.000	0.000	0.000	0.000
246	A	254	ASP	-1	-0.780	-0.864	30.142	-9.698	-9.698	0.000	0.000	0.000	0.000
247	A	255	LEU	0	-0.024	0.010	32.036	-0.029	-0.029	0.000	0.000	0.000	0.000
248	A	256	LEU	0	-0.022	-0.015	34.476	-0.045	-0.045	0.000	0.000	0.000	0.000
249	A	257	GLN	0	-0.021	0.006	30.744	-0.080	-0.080	0.000	0.000	0.000	0.000
250	A	258	ARG	1	0.806	0.886	25.160	10.496	10.496	0.000	0.000	0.000	0.000
251	A	259	THR	0	0.012	0.011	28.881	-0.201	-0.201	0.000	0.000	0.000	0.000
252	A	260	PRO	0	0.060	0.030	28.082	0.036	0.036	0.000	0.000	0.000	0.000
253	A	261	GLU	-1	-0.872	-0.942	29.542	-8.919	-8.919	0.000	0.000	0.000	0.000
254	A	262	VAL	0	-0.057	-0.025	32.156	0.100	0.100	0.000	0.000	0.000	0.000
255	A	263	ALA	0	-0.012	0.001	27.323	-0.104	-0.104	0.000	0.000	0.000	0.000
256	A	264	ARG	1	0.910	0.939	25.936	9.769	9.769	0.000	0.000	0.000	0.000
257	A	265	SER	0	-0.006	0.000	27.511	-0.191	-0.191	0.000	0.000	0.000	0.000
258	A	266	ARG	1	0.820	0.892	29.941	8.662	8.662	0.000	0.000	0.000	0.000
259	A	267	ALA	0	0.026	0.015	24.191	-0.109	-0.109	0.000	0.000	0.000	0.000
260	A	268	THR	0	-0.011	0.002	24.714	-0.441	-0.441	0.000	0.000	0.000	0.000
261	A	269	PRO	0	0.039	0.026	24.607	-0.396	-0.396	0.000	0.000	0.000	0.000
262	A	270	LEU	0	-0.018	-0.003	23.122	-0.349	-0.349	0.000	0.000	0.000	0.000
263	A	271	LEU	0	-0.006	-0.003	19.834	-0.672	-0.672	0.000	0.000	0.000	0.000
264	A	272	ASP	-1	-0.740	-0.831	19.956	-12.075	-12.075	0.000	0.000	0.000	0.000
265	A	273	MET	0	-0.011	0.012	21.276	-0.490	-0.490	0.000	0.000	0.000	0.000
266	A	274	ILE	0	-0.018	-0.010	15.994	-0.638	-0.638	0.000	0.000	0.000	0.000
267	A	275	ASP	-1	-0.794	-0.898	16.367	-16.317	-16.317	0.000	0.000	0.000	0.000
268	A	276	THR	0	-0.012	-0.016	16.825	-0.585	-0.585	0.000	0.000	0.000	0.000
269	A	277	ALA	0	-0.010	0.009	17.105	-0.318	-0.318	0.000	0.000	0.000	0.000
270	A	278	LEU	0	-0.048	-0.015	11.766	-1.266	-1.266	0.000	0.000	0.000	0.000
271	A	279	LEU	0	-0.014	-0.014	13.058	-1.409	-1.409	0.000	0.000	0.000	0.000
272	A	280	THR	0	-0.057	-0.018	15.339	0.088	0.088	0.000	0.000	0.000	0.000
273	A	281	ASN	0	0.001	-0.018	15.979	-1.718	-1.718	0.000	0.000	0.000	0.000
274	A	282	GLY	0	0.013	0.007	18.347	-0.075	-0.075	0.000	0.000	0.000	0.000
275	A	283	THR	0	-0.030	-0.004	21.670	0.370	0.370	0.000	0.000	0.000	0.000
276	A	284	THR	0	-0.043	-0.022	24.014	-0.320	-0.320	0.000	0.000	0.000	0.000
277	A	285	GLU	-1	-0.741	-0.865	24.839	-10.609	-10.609	0.000	0.000	0.000	0.000
278	A	286	ASN	0	-0.006	-0.012	26.837	0.243	0.243	0.000	0.000	0.000	0.000
279	A	287	ARG	1	0.854	0.935	28.535	10.374	10.374	0.000	0.000	0.000	0.000
280	A	288	TYR	0	-0.034	-0.066	27.350	0.215	0.215	0.000	0.000	0.000	0.000
281	A	289	GLY	0	0.003	0.021	29.333	0.190	0.190	0.000	0.000	0.000	0.000
282	A	290	ILE	0	-0.027	-0.004	23.295	-0.110	-0.110	0.000	0.000	0.000	0.000
283	A	291	LYS	1	0.936	0.958	24.646	10.953	10.953	0.000	0.000	0.000	0.000
284	A	292	LEU	0	0.022	0.037	19.574	-0.474	-0.474	0.000	0.000	0.000	0.000
285	A	293	PRO	0	-0.007	-0.014	16.134	0.455	0.455	0.000	0.000	0.000	0.000
286	A	294	VAL	0	0.012	0.000	17.555	0.407	0.407	0.000	0.000	0.000	0.000
287	A	295	SER	0	-0.020	-0.018	13.960	-0.653	-0.653	0.000	0.000	0.000	0.000
288	A	296	LEU	0	0.006	0.001	13.882	-1.230	-1.230	0.000	0.000	0.000	0.000
289	A	297	LEU	0	-0.004	0.002	16.407	0.964	0.964	0.000	0.000	0.000	0.000
290	A	298	PHE	0	0.000	0.003	18.767	-0.223	-0.223	0.000	0.000	0.000	0.000
291	A	299	ILE	0	0.011	-0.003	21.188	0.594	0.594	0.000	0.000	0.000	0.000
292	A	300	ALA	0	0.019	0.014	23.760	-0.074	-0.074	0.000	0.000	0.000	0.000
293	A	301	GLY	0	0.064	0.008	26.642	0.375	0.375	0.000	0.000	0.000	0.000
294	A	302	HIS	0	-0.080	-0.071	28.531	0.117	0.117	0.000	0.000	0.000	0.000
295	A	303	ASP	-1	-0.798	-0.905	28.435	-9.591	-9.591	0.000	0.000	0.000	0.000
296	A	304	THR	0	-0.035	-0.033	29.128	-0.265	-0.265	0.000	0.000	0.000	0.000
297	A	305	ASN	0	0.063	0.036	26.759	-0.050	-0.050	0.000	0.000	0.000	0.000
298	A	306	LEU	0	0.009	0.022	23.091	-0.305	-0.305	0.000	0.000	0.000	0.000
299	A	307	ALA	0	0.013	0.008	24.720	-0.286	-0.286	0.000	0.000	0.000	0.000
300	A	308	ASN	0	-0.068	-0.059	26.692	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	309	LEU	0	0.025	0.004	20.891	-0.100	-0.100	0.000	0.000	0.000	0.000
302	A	310	SER	0	-0.034	-0.016	22.246	-0.083	-0.083	0.000	0.000	0.000	0.000
303	A	311	GLY	0	-0.003	-0.008	23.302	-0.092	-0.092	0.000	0.000	0.000	0.000
304	A	312	ALA	0	-0.051	-0.021	23.494	0.079	0.079	0.000	0.000	0.000	0.000
305	A	313	LEU	0	-0.048	-0.031	17.585	-0.228	-0.228	0.000	0.000	0.000	0.000
306	A	314	ASP	-1	-0.915	-0.952	19.709	-12.083	-12.083	0.000	0.000	0.000	0.000
307	A	315	LEU	0	-0.021	0.006	16.517	-0.302	-0.302	0.000	0.000	0.000	0.000
308	A	316	ASN	0	-0.012	0.012	20.587	0.745	0.745	0.000	0.000	0.000	0.000
309	A	317	TRP	0	-0.005	-0.021	20.579	-0.695	-0.695	0.000	0.000	0.000	0.000
310	A	318	SER	0	-0.016	-0.009	22.873	0.540	0.540	0.000	0.000	0.000	0.000
311	A	319	LEU	0	0.027	0.032	22.475	-0.473	-0.473	0.000	0.000	0.000	0.000
312	A	320	PRO	0	0.040	0.028	22.638	0.617	0.617	0.000	0.000	0.000	0.000
313	A	321	GLY	0	0.065	0.039	25.585	-0.193	-0.193	0.000	0.000	0.000	0.000
314	A	322	GLN	0	-0.018	-0.021	26.673	0.525	0.525	0.000	0.000	0.000	0.000
315	A	323	PRO	0	-0.009	-0.008	28.703	-0.124	-0.124	0.000	0.000	0.000	0.000
316	A	324	ASP	-1	-0.739	-0.863	30.648	-9.694	-9.694	0.000	0.000	0.000	0.000
317	A	325	ASN	0	0.039	0.002	27.141	-0.382	-0.382	0.000	0.000	0.000	0.000
318	A	326	THR	0	-0.108	-0.050	26.103	-0.415	-0.415	0.000	0.000	0.000	0.000
319	A	327	PRO	0	0.059	0.041	25.755	0.254	0.254	0.000	0.000	0.000	0.000
320	A	328	PRO	0	-0.011	-0.024	27.480	-0.262	-0.262	0.000	0.000	0.000	0.000
321	A	329	GLY	0	0.021	0.004	26.350	-0.119	-0.119	0.000	0.000	0.000	0.000
322	A	330	GLY	0	-0.035	-0.001	23.624	-0.473	-0.473	0.000	0.000	0.000	0.000
323	A	331	GLU	-1	-0.806	-0.913	19.147	-14.868	-14.868	0.000	0.000	0.000	0.000
324	A	332	LEU	0	-0.019	-0.008	17.857	-0.493	-0.493	0.000	0.000	0.000	0.000
325	A	333	VAL	0	-0.007	-0.005	12.972	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	334	PHE	0	0.018	-0.001	12.986	-0.351	-0.351	0.000	0.000	0.000	0.000
327	A	335	GLU	-1	-0.757	-0.875	8.018	-28.301	-28.301	0.000	0.000	0.000	0.000
328	A	336	LYS	1	0.869	0.940	7.648	27.054	27.054	0.000	0.000	0.000	0.000
334	A	342	ASP	-1	-0.717	-0.830	6.442	-30.555	-30.555	0.000	0.000	0.000	0.000
335	A	343	ASN	0	-0.034	-0.012	7.491	-0.600	-0.600	0.000	0.000	0.000	0.000
336	A	344	THR	0	0.010	-0.002	5.698	0.788	0.788	0.000	0.000	0.000	0.000
340	A	348	GLN	0	-0.071	-0.036	7.387	1.411	1.411	0.000	0.000	0.000	0.000
341	A	349	VAL	0	0.045	0.023	9.030	0.538	0.538	0.000	0.000	0.000	0.000
342	A	350	SER	0	-0.026	-0.023	12.661	-0.872	-0.872	0.000	0.000	0.000	0.000
343	A	351	PHE	0	0.014	0.026	14.739	0.437	0.437	0.000	0.000	0.000	0.000
344	A	352	VAL	0	0.004	-0.001	16.089	-0.405	-0.405	0.000	0.000	0.000	0.000
345	A	353	TYR	0	-0.047	-0.037	18.986	0.503	0.503	0.000	0.000	0.000	0.000
346	A	354	GLN	0	0.071	0.028	22.510	-0.100	-0.100	0.000	0.000	0.000	0.000
347	A	355	THR	0	0.010	0.011	25.302	0.426	0.426	0.000	0.000	0.000	0.000
348	A	356	LEU	0	0.032	-0.001	27.464	0.110	0.110	0.000	0.000	0.000	0.000
349	A	357	ARG	1	0.809	0.893	30.887	9.024	9.024	0.000	0.000	0.000	0.000
350	A	358	ASP	-1	-0.818	-0.916	26.121	-11.104	-11.104	0.000	0.000	0.000	0.000
351	A	359	MET	0	-0.064	-0.019	27.851	0.231	0.231	0.000	0.000	0.000	0.000
352	A	360	ARG	1	0.816	0.908	31.160	8.096	8.096	0.000	0.000	0.000	0.000
353	A	361	ASP	-1	-0.846	-0.915	32.471	-8.649	-8.649	0.000	0.000	0.000	0.000
354	A	362	ILE	0	-0.050	-0.013	30.941	0.068	0.068	0.000	0.000	0.000	0.000
355	A	363	GLN	0	-0.042	-0.018	26.524	0.255	0.255	0.000	0.000	0.000	0.000
356	A	364	PRO	0	-0.004	0.003	27.283	-0.346	-0.346	0.000	0.000	0.000	0.000
357	A	365	LEU	0	-0.040	-0.010	21.959	-0.311	-0.311	0.000	0.000	0.000	0.000
358	A	366	SER	0	-0.053	-0.039	20.816	-0.126	-0.126	0.000	0.000	0.000	0.000
359	A	367	LEU	0	-0.017	-0.027	15.059	-0.539	-0.539	0.000	0.000	0.000	0.000
360	A	368	GLU	-1	-0.916	-0.951	18.260	-14.574	-14.574	0.000	0.000	0.000	0.000
361	A	369	LYS	1	0.877	0.941	21.266	12.326	12.326	0.000	0.000	0.000	0.000
362	A	370	PRO	0	0.017	0.015	17.712	0.046	0.046	0.000	0.000	0.000	0.000
363	A	371	ALA	0	0.043	0.025	19.063	0.654	0.654	0.000	0.000	0.000	0.000
364	A	372	GLY	0	0.011	0.017	19.120	-0.508	-0.508	0.000	0.000	0.000	0.000
365	A	373	LYS	1	0.871	0.927	11.027	22.883	22.883	0.000	0.000	0.000	0.000
366	A	374	VAL	0	-0.035	-0.013	17.590	0.317	0.317	0.000	0.000	0.000	0.000
367	A	375	ASP	-1	-0.876	-0.937	12.128	-21.812	-21.812	0.000	0.000	0.000	0.000
368	A	376	LEU	0	-0.054	-0.029	13.682	1.040	1.040	0.000	0.000	0.000	0.000
369	A	377	LYS	1	0.868	0.923	9.667	20.998	20.998	0.000	0.000	0.000	0.000
370	A	378	LEU	0	0.036	0.018	12.915	0.860	0.860	0.000	0.000	0.000	0.000
371	A	379	ILE	0	0.040	0.010	14.305	-0.561	-0.561	0.000	0.000	0.000	0.000
372	A	380	ALA	0	0.044	0.015	16.677	-0.180	-0.180	0.000	0.000	0.000	0.000
373	A	381	CYS	0	0.009	0.052	7.697	0.661	0.661	0.000	0.000	0.000	0.000
374	A	382	GLU	-1	-0.829	-0.908	14.578	-13.878	-13.878	0.000	0.000	0.000	0.000
375	A	383	GLU	-1	-0.842	-0.884	10.673	-19.020	-19.020	0.000	0.000	0.000	0.000
376	A	384	LYS	1	0.864	0.917	9.208	15.796	15.796	0.000	0.000	0.000	0.000
378	A	386	SER	0	0.012	0.005	6.797	1.091	1.091	0.000	0.000	0.000	0.000
380	A	388	GLY	0	0.022	0.008	7.653	0.347	0.347	0.000	0.000	0.000	0.000
382	A	391	SER	0	0.020	-0.022	7.331	-2.254	-2.254	0.000	0.000	0.000	0.000
383	A	392	LEU	0	-0.014	-0.019	8.318	1.259	1.259	0.000	0.000	0.000	0.000
384	A	393	LYS	1	0.934	0.974	10.082	18.265	18.265	0.000	0.000	0.000	0.000
385	A	394	SER	0	0.018	-0.021	11.806	1.408	1.408	0.000	0.000	0.000	0.000
386	A	395	PHE	0	-0.023	-0.007	11.469	0.717	0.717	0.000	0.000	0.000	0.000
387	A	396	SER	0	0.008	-0.006	13.418	1.003	1.003	0.000	0.000	0.000	0.000
388	A	397	ARG	1	0.745	0.833	16.018	13.905	13.905	0.000	0.000	0.000	0.000
389	A	398	LEU	0	-0.002	0.011	16.345	0.644	0.644	0.000	0.000	0.000	0.000
390	A	399	ILE	0	0.027	0.014	16.900	0.697	0.697	0.000	0.000	0.000	0.000
391	A	400	LYS	1	0.915	0.944	19.677	12.070	12.070	0.000	0.000	0.000	0.000
392	A	401	GLU	-1	-0.890	-0.912	21.462	-10.805	-10.805	0.000	0.000	0.000	0.000
393	A	402	ILE	0	-0.016	-0.008	20.314	0.472	0.472	0.000	0.000	0.000	0.000
394	A	403	ARG	1	0.804	0.885	23.292	11.332	11.332	0.000	0.000	0.000	0.000
395	A	404	VAL	0	0.019	-0.001	25.423	0.196	0.196	0.000	0.000	0.000	0.000
396	A	405	PRO	0	-0.031	-0.020	28.666	-0.007	-0.007	0.000	0.000	0.000	0.000
397	A	406	GLU	-1	-0.862	-0.939	30.173	-8.700	-8.700	0.000	0.000	0.000	0.000
398	A	408	ALA	0	0.016	0.013	29.176	-0.231	-0.231	0.000	0.000	0.000	0.000
399	A	409	VAL	0	-0.036	-0.030	28.221	0.325	0.325	0.000	0.000	0.000	0.000
400	A	410	THR	-1	-0.961	-0.968	27.817	-10.363	-10.363	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:MET)