FMO DATABASE

FMODB ID: Q5V9Y

Calculation Name: 4V6H-1-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4V6H

Chain ID: 1

ChEMBL ID:

UniProt ID: Q3JS51

Base Structure: X-ray

Registration Date: 2025-10-06

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	482
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8624705.542975
FMO2-HF: Nuclear repulsion	8446136.160446
FMO2-HF: Total energy	-178569.382529
FMO2-MP2: Total energy	-179092.369083

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:3:GLY)

Summations of interaction energy for fragment #1(A:3: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.
-77.337	-74.835	0.835	-1.133	-2.203	-0.013

Interaction energy analysis for fragmet #1(A:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.925

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	5	MET	0	-0.016	0.001	2.334	0.446	2.388	0.824	-0.974	-1.792	-0.012
6	A	8	PRO	0	-0.007	-0.014	3.611	-1.818	-1.619	0.002	-0.061	-0.139	0.000
7	A	9	SER	0	-0.048	-0.040	5.079	-1.007	-0.938	-0.001	-0.001	-0.067	0.000
9	A	11	LEU	0	-0.022	-0.006	3.602	-0.086	0.206	0.010	-0.097	-0.205	-0.001
4	A	6	LYS	1	0.951	0.967	5.798	27.941	27.941	0.000	0.000	0.000	0.000
5	A	7	ASP	-1	-0.779	-0.855	8.168	-27.548	-27.548	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.005	0.002	7.491	3.181	3.181	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.837	0.931	6.678	24.834	24.834	0.000	0.000	0.000	0.000
11	A	13	HIS	1	0.871	0.913	5.880	36.834	36.834	0.000	0.000	0.000	0.000
12	A	14	GLN	0	-0.002	0.012	11.061	1.032	1.032	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.022	0.005	14.539	-0.880	-0.880	0.000	0.000	0.000	0.000
14	A	16	TYR	0	-0.059	-0.040	17.317	0.296	0.296	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.046	0.013	19.421	0.586	0.586	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.058	0.007	23.084	0.150	0.150	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.037	-0.012	22.768	0.376	0.376	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.890	-0.945	21.460	-13.787	-13.787	0.000	0.000	0.000	0.000
19	A	21	TRP	0	-0.096	-0.060	14.557	-0.831	-0.831	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.016	0.013	18.592	0.587	0.587	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.039	0.017	18.196	-1.049	-1.049	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.002	-0.009	19.116	0.506	0.506	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.777	-0.868	21.948	-11.940	-11.940	0.000	0.000	0.000	0.000
24	A	26	SER	0	-0.071	-0.041	24.615	0.134	0.134	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.909	-0.961	20.438	-15.028	-15.028	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.036	0.003	20.097	-0.688	-0.688	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.044	-0.025	15.683	-0.743	-0.743	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.047	-0.021	16.602	0.877	0.877	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.837	-0.891	12.652	-23.025	-23.025	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.015	0.000	11.148	1.263	1.263	0.000	0.000	0.000	0.000
31	A	33	PHE	0	0.003	-0.006	11.373	-1.673	-1.673	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.742	-0.847	9.595	-26.618	-26.618	0.000	0.000	0.000	0.000
33	A	35	PRO	0	-0.021	-0.001	11.649	1.411	1.411	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.068	-0.031	13.263	1.386	1.386	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.041	-0.063	11.157	1.379	1.379	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.038	0.034	13.959	0.831	0.831	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.885	-0.900	8.511	-29.571	-29.571	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.047	-0.065	10.588	-1.229	-1.229	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.035	-0.020	6.865	-3.928	-3.928	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.004	-0.003	6.966	-4.244	-4.244	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.019	-0.018	9.276	0.794	0.794	0.000	0.000	0.000	0.000
42	A	44	VAL	0	0.011	0.017	11.433	-2.102	-2.102	0.000	0.000	0.000	0.000
43	A	45	PRO	0	0.003	-0.001	14.021	1.017	1.017	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.889	0.932	17.669	13.129	13.129	0.000	0.000	0.000	0.000
45	A	47	MET	0	-0.017	0.026	20.048	0.576	0.576	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.000	-0.020	23.181	0.079	0.079	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.013	0.007	26.772	-0.144	-0.144	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.034	0.034	28.799	0.171	0.171	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.699	-0.872	24.062	-12.350	-12.350	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.045	-0.030	26.691	-0.220	-0.220	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.029	0.021	27.724	0.068	0.068	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.811	0.877	25.429	11.997	11.997	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.010	-0.005	25.752	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.026	-0.014	27.657	0.065	0.065	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.945	-0.963	30.803	-8.943	-8.943	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.002	0.004	28.458	0.175	0.175	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.005	0.009	29.112	0.077	0.077	0.000	0.000	0.000	0.000
58	A	60	GLN	0	-0.004	-0.023	30.641	0.156	0.156	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.047	-0.017	32.964	0.248	0.248	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.004	0.009	30.337	0.167	0.167	0.000	0.000	0.000	0.000
61	A	63	TRP	0	-0.052	-0.011	32.306	0.194	0.194	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.005	0.003	34.415	0.098	0.098	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.043	0.013	35.074	0.152	0.152	0.000	0.000	0.000	0.000
64	A	66	TRP	0	-0.044	-0.015	28.711	-0.092	-0.092	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.860	0.904	33.722	7.933	7.933	0.000	0.000	0.000	0.000
66	A	68	MET	0	-0.036	0.000	36.958	0.168	0.168	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.922	0.985	31.380	9.862	9.862	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.008	-0.028	36.604	0.026	0.026	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.071	0.024	35.611	-0.267	-0.267	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.927	0.959	34.644	8.116	8.116	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.846	-0.911	33.404	-8.993	-8.993	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.856	0.946	30.895	8.831	8.831	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.020	0.015	29.746	-0.403	-0.403	0.000	0.000	0.000	0.000
74	A	76	ALA	0	-0.036	-0.015	29.605	-0.301	-0.301	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.040	-0.018	25.779	-0.307	-0.307	0.000	0.000	0.000	0.000
76	A	78	LEU	0	0.017	0.004	25.227	-0.575	-0.575	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.792	0.892	24.931	10.404	10.404	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.907	0.943	23.452	11.743	11.743	0.000	0.000	0.000	0.000
79	A	81	TRP	0	-0.041	-0.022	18.406	-0.234	-0.234	0.000	0.000	0.000	0.000
80	A	82	PHE	0	-0.001	-0.002	20.243	-0.917	-0.917	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.866	-0.948	21.056	-13.239	-13.239	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.044	-0.025	16.952	-0.644	-0.644	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.019	-0.009	16.576	-1.264	-1.264	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.007	0.003	16.970	-0.745	-0.745	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.021	-0.010	17.407	-0.722	-0.722	0.000	0.000	0.000	0.000
86	A	88	ASN	0	-0.042	-0.031	12.134	0.059	0.059	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.014	0.014	12.364	-1.936	-1.936	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.852	-0.930	11.257	-22.802	-22.802	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.804	-0.911	7.853	-38.161	-38.161	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.016	-0.006	8.622	-2.298	-2.298	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.019	0.006	11.173	0.071	0.071	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.001	0.005	4.960	0.509	0.509	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.014	0.005	6.332	-1.460	-1.460	0.000	0.000	0.000	0.000
94	A	96	LEU	0	0.000	0.011	8.225	0.821	0.821	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.058	-0.054	10.318	1.247	1.247	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.080	-0.055	5.784	-0.181	-0.181	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.741	-0.854	8.916	-24.314	-24.314	0.000	0.000	0.000	0.000
98	A	100	GLN	0	0.007	-0.001	11.394	1.629	1.629	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.010	0.014	13.215	1.350	1.350	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.802	0.926	14.577	17.225	17.225	0.000	0.000	0.000	0.000
101	A	103	PRO	0	0.058	0.032	14.538	-1.581	-1.581	0.000	0.000	0.000	0.000
102	A	104	LEU	0	0.032	0.005	10.427	0.365	0.365	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.045	-0.010	14.484	0.245	0.245	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.781	-0.895	18.252	-13.885	-13.885	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.011	0.005	14.017	0.360	0.360	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.906	0.932	13.497	21.059	21.059	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.016	0.023	16.938	0.553	0.553	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.738	-0.888	17.802	-16.352	-16.352	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.024	-0.012	14.503	0.371	0.371	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.005	0.007	18.153	0.472	0.472	0.000	0.000	0.000	0.000
111	A	113	TYR	0	-0.006	0.007	21.403	0.461	0.461	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.001	-0.005	19.639	0.506	0.506	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.017	0.002	20.653	0.400	0.400	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.017	-0.009	22.267	0.576	0.576	0.000	0.000	0.000	0.000
115	A	117	PHE	0	0.039	0.001	24.969	0.535	0.535	0.000	0.000	0.000	0.000
116	A	118	ILE	0	-0.052	-0.015	21.028	0.360	0.360	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.844	-0.896	25.552	-10.860	-10.860	0.000	0.000	0.000	0.000
118	A	120	TRP	0	0.052	0.013	27.843	0.403	0.403	0.000	0.000	0.000	0.000
119	A	121	PHE	0	0.013	-0.001	28.596	0.366	0.366	0.000	0.000	0.000	0.000
120	A	122	ALA	0	-0.040	-0.006	28.713	0.282	0.282	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.971	-0.999	30.694	-9.386	-9.386	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.824	-0.928	33.663	-8.211	-8.211	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.013	0.011	33.858	0.230	0.230	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.800	0.899	34.558	9.295	9.295	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.883	0.934	36.775	8.671	8.671	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.027	0.029	37.816	0.154	0.154	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.010	0.019	40.618	0.107	0.107	0.000	0.000	0.000	0.000
128	A	130	GLY	0	-0.012	-0.007	44.408	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.900	-0.953	47.351	-6.638	-6.638	0.000	0.000	0.000	0.000
130	A	132	THR	0	-0.044	-0.025	50.797	0.042	0.042	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.002	0.001	53.362	0.036	0.036	0.000	0.000	0.000	0.000
132	A	134	PRO	0	-0.001	-0.011	56.754	0.068	0.068	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.018	-0.011	60.493	-0.057	-0.057	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.009	-0.003	61.836	0.063	0.063	0.000	0.000	0.000	0.000
135	A	137	ASP	-1	-0.846	-0.931	64.823	-4.738	-4.738	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.019	0.018	65.641	-0.072	-0.072	0.000	0.000	0.000	0.000
137	A	139	ASN	0	-0.001	0.003	67.251	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.819	0.895	62.261	5.093	5.093	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.866	0.912	59.824	5.113	5.113	0.000	0.000	0.000	0.000
140	A	142	ILE	0	0.007	0.024	55.447	-0.055	-0.055	0.000	0.000	0.000	0.000
141	A	143	VAL	0	0.004	0.000	51.771	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.008	0.007	48.320	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.002	-0.003	46.502	-0.051	-0.051	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.922	0.960	42.273	7.198	7.198	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.805	-0.873	41.058	-7.284	-7.284	0.000	0.000	0.000	0.000
146	A	148	PRO	0	0.030	0.008	36.433	0.004	0.004	0.000	0.000	0.000	0.000
147	A	149	ILE	0	0.035	0.018	36.517	0.155	0.155	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.024	-0.011	36.667	0.222	0.222	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.005	0.005	31.507	-0.217	-0.217	0.000	0.000	0.000	0.000
150	A	152	CYS	0	-0.035	0.000	30.835	0.264	0.264	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.036	0.013	28.668	-0.287	-0.287	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.009	-0.004	25.670	0.265	0.265	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.009	0.002	25.318	-0.349	-0.349	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.019	-0.008	21.269	0.358	0.358	0.000	0.000	0.000	0.000
155	A	157	PRO	0	0.022	0.013	22.842	-0.320	-0.320	0.000	0.000	0.000	0.000
156	A	158	TRP	0	0.047	0.012	19.027	-0.552	-0.552	0.000	0.000	0.000	0.000
157	A	159	ASN	0	-0.016	-0.005	18.898	-0.515	-0.515	0.000	0.000	0.000	0.000
158	A	160	PHE	0	-0.051	-0.042	19.700	0.043	0.043	0.000	0.000	0.000	0.000
159	A	161	PRO	0	0.017	0.012	15.649	0.449	0.449	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.031	0.027	16.011	-0.412	-0.412	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.007	-0.008	17.822	0.638	0.638	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.023	-0.012	21.458	0.794	0.794	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.010	0.005	18.687	0.483	0.483	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.007	0.008	21.466	0.563	0.563	0.000	0.000	0.000	0.000
165	A	167	ARG	1	0.807	0.903	23.003	11.831	11.831	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.808	0.902	25.365	12.004	12.004	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.002	-0.010	22.528	0.335	0.335	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.029	0.025	25.698	0.266	0.266	0.000	0.000	0.000	0.000
169	A	171	PRO	0	0.023	0.023	27.229	0.290	0.290	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.025	0.012	28.980	0.359	0.359	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.004	0.000	25.509	0.275	0.275	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.017	0.010	29.648	0.257	0.257	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.031	0.010	31.949	0.321	0.321	0.000	0.000	0.000	0.000
174	A	176	GLY	0	-0.034	-0.009	33.200	0.304	0.304	0.000	0.000	0.000	0.000
175	A	177	CYS	0	-0.096	-0.036	32.653	0.313	0.313	0.000	0.000	0.000	0.000
176	A	178	PRO	0	-0.009	0.014	29.455	-0.268	-0.268	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.025	-0.027	25.316	0.216	0.216	0.000	0.000	0.000	0.000
178	A	180	VAL	0	0.029	0.021	25.485	-0.476	-0.476	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.002	-0.014	21.743	0.304	0.304	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.836	0.913	22.304	13.345	13.345	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.017	0.011	17.926	0.423	0.423	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.015	0.011	19.445	0.438	0.438	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.812	-0.905	17.876	-15.097	-15.097	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.022	-0.020	16.649	-0.518	-0.518	0.000	0.000	0.000	0.000
185	A	187	THR	0	-0.028	-0.016	14.280	-0.311	-0.311	0.000	0.000	0.000	0.000
186	A	188	PRO	0	0.022	0.028	12.539	0.644	0.644	0.000	0.000	0.000	0.000
187	A	189	PHE	0	-0.012	-0.018	9.123	-0.559	-0.559	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.012	-0.040	11.249	-0.395	-0.395	0.000	0.000	0.000	0.000
189	A	191	ALA	0	0.008	0.003	12.778	0.631	0.631	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.028	-0.006	12.467	0.943	0.943	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.035	0.016	10.258	0.378	0.378	0.000	0.000	0.000	0.000
192	A	194	MET	0	-0.018	-0.010	12.162	0.675	0.675	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.026	0.014	15.763	0.963	0.963	0.000	0.000	0.000	0.000
194	A	196	PHE	0	-0.011	-0.003	11.653	0.725	0.725	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.002	0.002	13.726	0.572	0.572	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.012	0.012	16.541	0.970	0.970	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.784	-0.865	18.026	-15.900	-15.900	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.849	0.923	12.569	22.377	22.377	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.016	0.027	19.278	0.491	0.491	0.000	0.000	0.000	0.000
200	A	202	GLY	0	-0.005	0.005	22.010	0.825	0.825	0.000	0.000	0.000	0.000
201	A	203	VAL	0	-0.017	-0.015	23.128	0.729	0.729	0.000	0.000	0.000	0.000
202	A	204	PRO	0	-0.063	-0.018	24.196	-0.315	-0.315	0.000	0.000	0.000	0.000
203	A	205	LYS	1	0.905	0.935	21.685	14.093	14.093	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.046	0.025	25.451	0.477	0.477	0.000	0.000	0.000	0.000
205	A	207	VAL	0	-0.037	-0.018	27.140	0.203	0.203	0.000	0.000	0.000	0.000
206	A	208	LEU	0	0.015	0.009	20.463	0.101	0.101	0.000	0.000	0.000	0.000
207	A	209	SER	0	-0.008	0.003	22.484	-0.157	-0.157	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.051	-0.022	17.851	0.193	0.193	0.000	0.000	0.000	0.000
209	A	211	VAL	0	0.038	0.009	20.111	-0.406	-0.406	0.000	0.000	0.000	0.000
210	A	212	ILE	0	0.015	-0.009	16.468	-0.061	-0.061	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.043	0.010	19.562	0.124	0.124	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.850	-0.914	21.432	-11.731	-11.731	0.000	0.000	0.000	0.000
213	A	215	PRO	0	0.032	0.019	23.950	0.399	0.399	0.000	0.000	0.000	0.000
214	A	216	LYS	1	0.828	0.915	26.189	10.924	10.924	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.040	0.028	28.072	0.294	0.294	0.000	0.000	0.000	0.000
216	A	218	ILE	0	0.012	0.017	23.382	0.264	0.264	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.002	-0.004	27.746	0.174	0.174	0.000	0.000	0.000	0.000
218	A	220	THR	0	-0.016	-0.029	29.796	0.329	0.329	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.850	-0.896	30.560	-9.278	-9.278	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.024	-0.020	27.304	0.207	0.207	0.000	0.000	0.000	0.000
221	A	223	THR	0	-0.035	-0.031	31.902	0.198	0.198	0.000	0.000	0.000	0.000
222	A	224	SER	0	-0.014	-0.027	35.082	0.285	0.285	0.000	0.000	0.000	0.000
223	A	225	ASN	0	0.021	0.004	34.350	0.451	0.451	0.000	0.000	0.000	0.000
224	A	226	PRO	0	0.002	-0.016	36.772	-0.065	-0.065	0.000	0.000	0.000	0.000
225	A	227	ILE	0	-0.033	-0.005	35.062	0.104	0.104	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.011	0.002	32.385	-0.068	-0.068	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.918	0.958	35.075	8.219	8.219	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.832	0.926	32.909	9.677	9.677	0.000	0.000	0.000	0.000
229	A	231	LEU	0	0.010	0.007	30.151	-0.303	-0.303	0.000	0.000	0.000	0.000
230	A	232	SER	0	-0.021	-0.022	29.719	0.227	0.227	0.000	0.000	0.000	0.000
231	A	233	PHE	0	0.000	0.001	28.655	-0.484	-0.484	0.000	0.000	0.000	0.000
232	A	234	THR	0	0.030	0.014	26.809	0.154	0.154	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.006	0.008	27.222	-0.507	-0.507	0.000	0.000	0.000	0.000
234	A	236	SER	0	0.035	0.020	28.757	0.311	0.311	0.000	0.000	0.000	0.000
235	A	237	THR	0	0.104	0.032	31.463	-0.096	-0.096	0.000	0.000	0.000	0.000
236	A	238	ALA	0	-0.020	-0.003	34.362	0.172	0.172	0.000	0.000	0.000	0.000
237	A	239	VAL	0	-0.003	-0.001	29.955	0.134	0.134	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.051	0.028	33.201	0.070	0.070	0.000	0.000	0.000	0.000
239	A	241	ARG	1	0.803	0.873	34.565	8.178	8.178	0.000	0.000	0.000	0.000
240	A	242	LEU	0	-0.013	0.001	34.954	0.173	0.173	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.001	0.002	30.836	0.090	0.090	0.000	0.000	0.000	0.000
242	A	244	MET	0	0.019	0.021	35.362	0.048	0.048	0.000	0.000	0.000	0.000
243	A	245	ALA	0	-0.011	-0.005	38.558	0.176	0.176	0.000	0.000	0.000	0.000
244	A	246	GLN	0	-0.023	-0.018	34.612	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	247	SER	0	0.026	0.001	36.682	-0.053	-0.053	0.000	0.000	0.000	0.000
246	A	248	ALA	0	-0.026	0.005	38.946	0.110	0.110	0.000	0.000	0.000	0.000
247	A	249	PRO	0	-0.036	-0.025	41.479	0.146	0.146	0.000	0.000	0.000	0.000
248	A	250	THR	0	-0.019	0.002	39.828	0.023	0.023	0.000	0.000	0.000	0.000
249	A	251	VAL	0	-0.049	-0.016	41.911	-0.038	-0.038	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.806	0.927	35.359	8.729	8.729	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.858	0.933	37.953	8.311	8.311	0.000	0.000	0.000	0.000
252	A	254	LEU	0	0.000	-0.020	35.715	-0.269	-0.269	0.000	0.000	0.000	0.000
253	A	255	THR	0	-0.016	0.005	33.180	0.185	0.185	0.000	0.000	0.000	0.000
254	A	256	LEU	0	-0.066	-0.037	33.477	-0.252	-0.252	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.802	-0.892	30.342	-9.857	-9.857	0.000	0.000	0.000	0.000
256	A	258	LEU	0	-0.071	-0.041	31.313	-0.333	-0.333	0.000	0.000	0.000	0.000
257	A	259	GLY	0	0.059	0.034	32.597	-0.048	-0.048	0.000	0.000	0.000	0.000
258	A	260	GLY	0	0.035	0.032	33.549	0.312	0.312	0.000	0.000	0.000	0.000
259	A	261	ASN	0	0.008	-0.016	35.515	-0.092	-0.092	0.000	0.000	0.000	0.000
260	A	262	ALA	0	0.026	0.034	35.021	0.249	0.249	0.000	0.000	0.000	0.000
261	A	263	PRO	0	0.027	0.017	36.981	-0.055	-0.055	0.000	0.000	0.000	0.000
262	A	264	PHE	0	-0.038	-0.016	35.949	-0.194	-0.194	0.000	0.000	0.000	0.000
263	A	265	ILE	0	-0.011	0.008	39.341	0.100	0.100	0.000	0.000	0.000	0.000
264	A	266	VAL	0	-0.004	0.001	41.581	-0.047	-0.047	0.000	0.000	0.000	0.000
265	A	267	PHE	0	0.022	-0.008	44.209	0.153	0.153	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.817	-0.888	47.761	-6.028	-6.028	0.000	0.000	0.000	0.000
267	A	269	ASP	-1	-0.743	-0.848	49.905	-6.345	-6.345	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.036	-0.013	44.397	-0.052	-0.052	0.000	0.000	0.000	0.000
269	A	271	ASP	-1	-0.906	-0.951	43.159	-7.275	-7.275	0.000	0.000	0.000	0.000
270	A	272	LEU	0	0.035	0.005	42.576	-0.180	-0.180	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.825	-0.897	39.971	-7.760	-7.760	0.000	0.000	0.000	0.000
272	A	274	ALA	0	0.019	0.006	38.123	-0.272	-0.272	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.005	-0.006	37.754	-0.213	-0.213	0.000	0.000	0.000	0.000
274	A	276	VAL	0	-0.023	-0.005	36.196	-0.191	-0.191	0.000	0.000	0.000	0.000
275	A	277	GLU	-1	-0.842	-0.918	32.101	-9.839	-9.839	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.011	0.007	32.826	-0.350	-0.350	0.000	0.000	0.000	0.000
277	A	279	ALA	0	0.007	0.012	33.733	-0.195	-0.195	0.000	0.000	0.000	0.000
278	A	280	ILE	0	-0.014	-0.007	29.194	-0.273	-0.273	0.000	0.000	0.000	0.000
279	A	281	ALA	0	-0.001	-0.003	28.814	-0.368	-0.368	0.000	0.000	0.000	0.000
280	A	282	SER	0	-0.022	-0.018	29.125	-0.282	-0.282	0.000	0.000	0.000	0.000
281	A	283	LYS	1	0.806	0.934	30.181	9.854	9.854	0.000	0.000	0.000	0.000
282	A	284	TYR	0	-0.001	-0.017	27.271	-0.190	-0.190	0.000	0.000	0.000	0.000
283	A	285	ARG	1	0.901	0.972	24.562	10.708	10.708	0.000	0.000	0.000	0.000
284	A	286	ASN	0	-0.035	-0.046	20.145	-0.348	-0.348	0.000	0.000	0.000	0.000
285	A	287	ASN	0	0.023	0.006	22.227	0.328	0.328	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.060	0.030	24.079	0.221	0.221	0.000	0.000	0.000	0.000
287	A	289	GLN	0	-0.054	-0.014	20.323	0.338	0.338	0.000	0.000	0.000	0.000
288	A	290	THR	0	-0.060	-0.084	23.809	-0.496	-0.496	0.000	0.000	0.000	0.000
289	A	291	CYS	0	0.010	0.003	26.264	0.176	0.176	0.000	0.000	0.000	0.000
290	A	292	VAL	0	0.035	0.027	29.131	0.325	0.325	0.000	0.000	0.000	0.000
291	A	293	CYS	0	-0.036	0.039	28.212	0.043	0.043	0.000	0.000	0.000	0.000
292	A	294	THR	0	0.017	0.012	30.683	0.210	0.210	0.000	0.000	0.000	0.000
293	A	295	ASN	0	-0.052	-0.045	33.096	-0.506	-0.506	0.000	0.000	0.000	0.000
294	A	296	ARG	1	0.818	0.920	35.423	7.772	7.772	0.000	0.000	0.000	0.000
295	A	297	PHE	0	0.025	0.011	34.547	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	298	PHE	0	0.009	0.003	40.115	0.139	0.139	0.000	0.000	0.000	0.000
297	A	299	VAL	0	0.006	0.004	42.758	-0.028	-0.028	0.000	0.000	0.000	0.000
298	A	300	HIS	0	-0.012	-0.005	45.391	0.063	0.063	0.000	0.000	0.000	0.000
299	A	301	GLU	-1	-0.896	-0.967	48.952	-6.034	-6.034	0.000	0.000	0.000	0.000
300	A	302	ARG	1	0.787	0.862	51.163	5.783	5.783	0.000	0.000	0.000	0.000
301	A	303	VAL	0	-0.036	-0.017	47.045	0.013	0.013	0.000	0.000	0.000	0.000
302	A	304	TYR	0	-0.049	-0.033	44.516	-0.182	-0.182	0.000	0.000	0.000	0.000
303	A	305	ASP	-1	-0.860	-0.938	45.107	-6.745	-6.745	0.000	0.000	0.000	0.000
304	A	306	ALA	0	0.016	0.013	44.946	-0.144	-0.144	0.000	0.000	0.000	0.000
305	A	307	PHE	0	-0.020	-0.012	38.677	-0.168	-0.168	0.000	0.000	0.000	0.000
306	A	308	ALA	0	0.021	0.006	40.924	-0.238	-0.238	0.000	0.000	0.000	0.000
307	A	309	ASP	-1	-0.902	-0.948	40.342	-7.263	-7.263	0.000	0.000	0.000	0.000
308	A	310	LYS	1	0.837	0.894	40.171	7.395	7.395	0.000	0.000	0.000	0.000
309	A	311	LEU	0	0.015	0.011	35.085	-0.258	-0.258	0.000	0.000	0.000	0.000
310	A	312	ALA	0	0.000	0.001	35.748	-0.307	-0.307	0.000	0.000	0.000	0.000
311	A	313	ALA	0	-0.013	-0.004	35.651	-0.230	-0.230	0.000	0.000	0.000	0.000
312	A	314	ALA	0	-0.018	0.000	34.136	-0.232	-0.232	0.000	0.000	0.000	0.000
313	A	315	VAL	0	-0.008	-0.015	30.888	-0.356	-0.356	0.000	0.000	0.000	0.000
314	A	316	SER	0	-0.080	-0.045	30.610	-0.313	-0.313	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.841	0.922	29.935	9.681	9.681	0.000	0.000	0.000	0.000
316	A	318	LEU	0	-0.039	-0.011	25.477	-0.324	-0.324	0.000	0.000	0.000	0.000
317	A	319	LYS	1	0.870	0.939	20.673	14.325	14.325	0.000	0.000	0.000	0.000
318	A	320	VAL	0	0.017	0.008	21.537	-0.520	-0.520	0.000	0.000	0.000	0.000
319	A	321	GLY	0	0.015	0.006	18.967	0.222	0.222	0.000	0.000	0.000	0.000
320	A	322	ARG	1	0.832	0.892	8.879	27.077	27.077	0.000	0.000	0.000	0.000
321	A	323	GLY	0	0.038	0.017	13.649	0.182	0.182	0.000	0.000	0.000	0.000
322	A	324	THR	0	0.005	-0.022	8.610	0.468	0.468	0.000	0.000	0.000	0.000
323	A	325	GLU	-1	-0.843	-0.901	12.078	-16.265	-16.265	0.000	0.000	0.000	0.000
324	A	326	SER	0	0.006	-0.016	15.337	0.358	0.358	0.000	0.000	0.000	0.000
325	A	327	GLY	0	0.012	-0.003	18.326	0.522	0.522	0.000	0.000	0.000	0.000
326	A	328	ALA	0	-0.044	0.010	17.386	0.670	0.670	0.000	0.000	0.000	0.000
327	A	329	THR	0	-0.041	-0.041	19.258	-0.180	-0.180	0.000	0.000	0.000	0.000
328	A	330	LEU	0	-0.022	0.005	21.515	0.114	0.114	0.000	0.000	0.000	0.000
329	A	331	GLY	0	0.054	0.023	18.181	-0.334	-0.334	0.000	0.000	0.000	0.000
330	A	332	PRO	0	-0.080	-0.024	16.253	0.861	0.861	0.000	0.000	0.000	0.000
331	A	333	LEU	0	-0.036	-0.026	19.350	-0.128	-0.128	0.000	0.000	0.000	0.000
332	A	334	ILE	0	-0.006	-0.004	16.950	-0.442	-0.442	0.000	0.000	0.000	0.000
333	A	335	ASN	0	-0.001	-0.015	18.592	-0.073	-0.073	0.000	0.000	0.000	0.000
334	A	336	GLU	0	0.017	-0.041	21.262	0.472	0.472	0.000	0.000	0.000	0.000
335	A	337	ALA	0	0.008	0.005	24.037	0.425	0.425	0.000	0.000	0.000	0.000
336	A	338	ALA	0	0.010	0.008	24.337	0.456	0.456	0.000	0.000	0.000	0.000
337	A	339	VAL	0	-0.005	0.000	24.101	0.349	0.349	0.000	0.000	0.000	0.000
338	A	340	LYS	0	0.076	0.079	26.846	0.231	0.231	0.000	0.000	0.000	0.000
339	A	341	LYS	1	0.863	0.929	29.656	9.704	9.704	0.000	0.000	0.000	0.000
340	A	342	VAL	0	0.012	0.014	27.983	0.320	0.320	0.000	0.000	0.000	0.000
341	A	343	GLU	-1	-0.888	-0.952	30.798	-9.795	-9.795	0.000	0.000	0.000	0.000
342	A	344	SER	0	-0.025	-0.011	33.259	0.336	0.336	0.000	0.000	0.000	0.000
343	A	345	HIS	0	-0.027	-0.031	34.442	0.243	0.243	0.000	0.000	0.000	0.000
344	A	346	ILE	0	-0.013	0.003	33.036	0.257	0.257	0.000	0.000	0.000	0.000
345	A	347	ALA	0	-0.001	0.000	36.946	0.261	0.261	0.000	0.000	0.000	0.000
346	A	348	ASP	-1	-0.777	-0.873	39.191	-7.211	-7.211	0.000	0.000	0.000	0.000
347	A	349	ALA	0	0.033	0.001	40.096	0.219	0.219	0.000	0.000	0.000	0.000
348	A	350	LEU	0	-0.022	-0.021	39.451	0.188	0.188	0.000	0.000	0.000	0.000
349	A	351	ALA	0	-0.028	-0.005	42.800	0.197	0.197	0.000	0.000	0.000	0.000
350	A	352	LYS	1	0.788	0.894	44.161	7.336	7.336	0.000	0.000	0.000	0.000
351	A	353	GLY	0	0.030	0.020	46.517	0.104	0.104	0.000	0.000	0.000	0.000
352	A	354	ALA	0	-0.043	-0.015	42.548	0.084	0.084	0.000	0.000	0.000	0.000
353	A	355	SER	0	-0.030	-0.023	43.417	0.080	0.080	0.000	0.000	0.000	0.000
354	A	356	LEU	0	-0.021	-0.009	36.134	-0.115	-0.115	0.000	0.000	0.000	0.000
355	A	357	MET	0	-0.015	-0.005	38.619	0.123	0.123	0.000	0.000	0.000	0.000
356	A	358	THR	0	0.013	-0.001	33.463	0.019	0.019	0.000	0.000	0.000	0.000
357	A	359	GLY	0	0.009	0.009	32.355	-0.075	-0.075	0.000	0.000	0.000	0.000
358	A	360	GLY	0	0.021	-0.002	32.660	0.232	0.232	0.000	0.000	0.000	0.000
359	A	361	LYS	1	0.853	0.910	31.176	9.907	9.907	0.000	0.000	0.000	0.000
360	A	362	ARG	0	0.036	0.007	24.562	-0.025	-0.025	0.000	0.000	0.000	0.000
361	A	363	HIS	0	-0.002	-0.010	23.921	-0.031	-0.031	0.000	0.000	0.000	0.000
362	A	364	ALA	0	-0.014	-0.016	25.212	-0.216	-0.216	0.000	0.000	0.000	0.000
363	A	365	LEU	0	-0.021	-0.006	19.456	-0.129	-0.129	0.000	0.000	0.000	0.000
364	A	366	GLY	0	0.006	0.020	20.397	-0.626	-0.626	0.000	0.000	0.000	0.000
365	A	367	HIS	0	-0.029	-0.036	17.462	0.092	0.092	0.000	0.000	0.000	0.000
366	A	368	GLY	0	0.078	0.045	19.744	0.660	0.660	0.000	0.000	0.000	0.000
367	A	369	PHE	0	-0.054	-0.025	16.859	0.233	0.233	0.000	0.000	0.000	0.000
368	A	370	PHE	0	0.019	0.009	22.360	0.388	0.388	0.000	0.000	0.000	0.000
369	A	371	GLU	-1	-0.850	-0.897	26.003	-10.336	-10.336	0.000	0.000	0.000	0.000
370	A	372	PRO	0	-0.001	0.010	27.151	0.234	0.234	0.000	0.000	0.000	0.000
371	A	373	THR	0	0.000	-0.008	29.497	0.338	0.338	0.000	0.000	0.000	0.000
372	A	374	VAL	0	-0.003	0.003	32.949	-0.049	-0.049	0.000	0.000	0.000	0.000
373	A	375	LEU	0	0.002	0.004	36.280	0.093	0.093	0.000	0.000	0.000	0.000
374	A	376	THR	0	0.068	0.029	39.306	0.026	0.026	0.000	0.000	0.000	0.000
375	A	377	GLY	0	0.027	0.010	42.940	0.024	0.024	0.000	0.000	0.000	0.000
376	A	378	VAL	0	0.001	0.006	40.797	0.066	0.066	0.000	0.000	0.000	0.000
377	A	379	LYS	1	0.829	0.894	44.169	6.829	6.829	0.000	0.000	0.000	0.000
378	A	380	PRO	0	0.045	0.013	45.085	-0.151	-0.151	0.000	0.000	0.000	0.000
379	A	381	ASP	-1	-0.899	-0.942	45.991	-6.692	-6.692	0.000	0.000	0.000	0.000
380	A	382	MET	0	-0.021	0.029	42.120	-0.084	-0.084	0.000	0.000	0.000	0.000
381	A	383	ASP	-1	-0.841	-0.920	38.575	-7.957	-7.957	0.000	0.000	0.000	0.000
382	A	384	VAL	0	0.000	-0.002	36.012	-0.041	-0.041	0.000	0.000	0.000	0.000
383	A	385	ALA	0	-0.031	-0.013	38.380	-0.047	-0.047	0.000	0.000	0.000	0.000
384	A	386	LYS	1	0.837	0.909	40.166	7.849	7.849	0.000	0.000	0.000	0.000
385	A	387	GLU	-1	-0.845	-0.902	35.422	-9.047	-9.047	0.000	0.000	0.000	0.000
386	A	388	GLU	-1	-0.853	-0.927	32.020	-9.805	-9.805	0.000	0.000	0.000	0.000
387	A	389	THR	0	-0.051	-0.036	30.699	-0.135	-0.135	0.000	0.000	0.000	0.000
388	A	390	PHE	0	-0.091	-0.035	25.806	-0.378	-0.378	0.000	0.000	0.000	0.000
389	A	391	GLY	0	0.075	0.043	26.406	-0.485	-0.485	0.000	0.000	0.000	0.000
390	A	392	PRO	0	-0.022	0.006	26.136	0.435	0.435	0.000	0.000	0.000	0.000
391	A	393	LEU	0	0.011	-0.007	28.656	0.194	0.194	0.000	0.000	0.000	0.000
392	A	394	ALA	0	0.017	0.000	32.401	0.003	0.003	0.000	0.000	0.000	0.000
393	A	395	PRO	0	-0.012	0.001	35.238	0.196	0.196	0.000	0.000	0.000	0.000
394	A	396	LEU	0	0.021	0.008	38.572	0.050	0.050	0.000	0.000	0.000	0.000
395	A	397	PHE	0	-0.015	0.005	40.414	0.178	0.178	0.000	0.000	0.000	0.000
396	A	398	ARG	1	0.863	0.932	44.620	6.616	6.616	0.000	0.000	0.000	0.000
397	A	399	PHE	0	-0.002	-0.008	46.678	0.001	0.001	0.000	0.000	0.000	0.000
398	A	400	ALA	0	0.052	0.033	50.271	0.002	0.002	0.000	0.000	0.000	0.000
399	A	401	SER	0	-0.048	-0.034	53.665	0.087	0.087	0.000	0.000	0.000	0.000
400	A	402	GLU	-1	-0.753	-0.861	51.946	-6.076	-6.076	0.000	0.000	0.000	0.000
401	A	403	GLU	-1	-0.821	-0.895	52.140	-5.709	-5.709	0.000	0.000	0.000	0.000
402	A	404	GLU	-1	-0.821	-0.921	51.858	-6.160	-6.160	0.000	0.000	0.000	0.000
403	A	405	LEU	0	0.004	0.014	45.992	-0.100	-0.100	0.000	0.000	0.000	0.000
404	A	406	VAL	0	0.002	0.002	48.302	-0.142	-0.142	0.000	0.000	0.000	0.000
405	A	407	ARG	1	0.831	0.917	49.604	5.788	5.788	0.000	0.000	0.000	0.000
406	A	408	LEU	0	0.026	-0.001	47.203	-0.109	-0.109	0.000	0.000	0.000	0.000
407	A	409	ALA	0	-0.003	0.005	44.280	-0.175	-0.175	0.000	0.000	0.000	0.000
408	A	410	ASN	0	0.004	-0.003	43.898	-0.370	-0.370	0.000	0.000	0.000	0.000
409	A	411	ASP	-1	-0.950	-0.947	46.243	-6.632	-6.632	0.000	0.000	0.000	0.000
410	A	412	THR	0	-0.018	-0.015	41.742	-0.218	-0.218	0.000	0.000	0.000	0.000
411	A	413	GLU	-1	-0.809	-0.894	40.288	-7.802	-7.802	0.000	0.000	0.000	0.000
412	A	414	PHE	0	-0.054	-0.033	37.565	-0.042	-0.042	0.000	0.000	0.000	0.000
413	A	415	GLY	0	0.103	0.040	39.117	0.213	0.213	0.000	0.000	0.000	0.000
414	A	416	LEU	0	-0.021	-0.001	32.174	0.002	0.002	0.000	0.000	0.000	0.000
415	A	417	ALA	0	-0.004	0.004	34.415	0.109	0.109	0.000	0.000	0.000	0.000
416	A	418	ALA	0	0.026	0.015	36.373	0.075	0.075	0.000	0.000	0.000	0.000
417	A	419	TYR	0	-0.063	-0.038	32.491	-0.128	-0.128	0.000	0.000	0.000	0.000
418	A	420	LEU	0	0.012	0.015	38.912	0.146	0.146	0.000	0.000	0.000	0.000
419	A	421	TYR	0	0.012	0.021	37.444	-0.094	-0.094	0.000	0.000	0.000	0.000
420	A	422	SER	0	-0.030	-0.044	43.313	0.142	0.142	0.000	0.000	0.000	0.000
421	A	423	ARG	1	0.910	0.947	43.626	6.913	6.913	0.000	0.000	0.000	0.000
422	A	424	ASP	-1	-0.829	-0.902	48.963	-5.875	-5.875	0.000	0.000	0.000	0.000
423	A	425	ILE	0	0.002	0.008	50.613	-0.080	-0.080	0.000	0.000	0.000	0.000
424	A	426	GLY	0	0.020	0.003	51.660	-0.039	-0.039	0.000	0.000	0.000	0.000
425	A	427	ARG	1	0.873	0.924	50.079	6.094	6.094	0.000	0.000	0.000	0.000
426	A	428	VAL	0	-0.039	-0.018	46.221	-0.090	-0.090	0.000	0.000	0.000	0.000
427	A	429	TRP	0	0.010	0.002	47.905	-0.136	-0.136	0.000	0.000	0.000	0.000
428	A	430	ARG	1	0.812	0.882	49.928	5.852	5.852	0.000	0.000	0.000	0.000
429	A	431	VAL	0	-0.034	-0.019	46.707	0.010	0.010	0.000	0.000	0.000	0.000
430	A	432	ALA	0	-0.018	-0.019	45.454	-0.074	-0.074	0.000	0.000	0.000	0.000
431	A	433	GLU	-1	-0.947	-0.973	46.364	-6.325	-6.325	0.000	0.000	0.000	0.000
432	A	434	ALA	0	-0.018	0.001	49.021	0.024	0.024	0.000	0.000	0.000	0.000
433	A	435	LEU	0	-0.073	-0.021	43.195	-0.033	-0.033	0.000	0.000	0.000	0.000
434	A	436	GLU	-1	-0.851	-0.923	45.204	-6.830	-6.830	0.000	0.000	0.000	0.000
435	A	437	TYR	0	-0.093	-0.083	39.021	-0.238	-0.238	0.000	0.000	0.000	0.000
436	A	438	GLY	0	-0.044	-0.003	39.044	0.098	0.098	0.000	0.000	0.000	0.000
437	A	439	MET	0	-0.050	-0.010	33.232	-0.127	-0.127	0.000	0.000	0.000	0.000
438	A	440	VAL	0	0.049	0.015	38.359	-0.020	-0.020	0.000	0.000	0.000	0.000
439	A	441	GLY	0	-0.018	0.000	37.327	-0.017	-0.017	0.000	0.000	0.000	0.000
440	A	442	ILE	0	0.021	-0.004	38.245	0.126	0.126	0.000	0.000	0.000	0.000
441	A	443	ASN	0	-0.079	-0.060	40.454	-0.015	-0.015	0.000	0.000	0.000	0.000
442	A	444	THR	0	0.023	0.015	34.738	-0.196	-0.196	0.000	0.000	0.000	0.000
443	A	445	GLY	0	0.046	0.033	33.517	0.109	0.109	0.000	0.000	0.000	0.000
444	A	446	LEU	0	-0.077	-0.045	28.576	-0.358	-0.358	0.000	0.000	0.000	0.000
445	A	447	ILE	0	0.048	0.017	31.835	0.076	0.076	0.000	0.000	0.000	0.000
446	A	448	SER	0	-0.064	-0.022	28.298	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	449	ASN	0	-0.012	-0.017	29.045	-0.113	-0.113	0.000	0.000	0.000	0.000
448	A	450	GLU	-1	-0.812	-0.904	28.485	-10.573	-10.573	0.000	0.000	0.000	0.000
449	A	451	VAL	0	0.022	0.006	30.281	0.222	0.222	0.000	0.000	0.000	0.000
450	A	452	ALA	0	-0.008	-0.002	33.716	0.338	0.338	0.000	0.000	0.000	0.000
451	A	453	PRO	0	-0.078	-0.021	33.947	-0.245	-0.245	0.000	0.000	0.000	0.000
452	A	454	PHE	0	0.018	-0.012	30.040	0.026	0.026	0.000	0.000	0.000	0.000
453	A	455	GLY	0	0.082	0.022	33.923	-0.014	-0.014	0.000	0.000	0.000	0.000
454	A	456	GLY	0	-0.020	-0.017	35.069	0.168	0.168	0.000	0.000	0.000	0.000
455	A	457	VAL	0	0.019	0.017	37.458	0.126	0.126	0.000	0.000	0.000	0.000
456	A	458	LYS	1	0.882	0.945	40.428	7.048	7.048	0.000	0.000	0.000	0.000
457	A	459	GLN	0	-0.025	0.004	40.123	-0.195	-0.195	0.000	0.000	0.000	0.000
458	A	460	SER	0	-0.015	-0.041	36.325	-0.144	-0.144	0.000	0.000	0.000	0.000
459	A	461	GLY	0	-0.065	-0.021	36.083	-0.279	-0.279	0.000	0.000	0.000	0.000
460	A	462	LEU	0	-0.022	-0.011	36.848	0.249	0.249	0.000	0.000	0.000	0.000
461	A	463	GLY	0	0.063	0.035	36.499	-0.259	-0.259	0.000	0.000	0.000	0.000
462	A	464	ARG	1	0.821	0.903	35.425	8.476	8.476	0.000	0.000	0.000	0.000
463	A	465	GLU	-1	-0.756	-0.861	29.476	-10.897	-10.897	0.000	0.000	0.000	0.000
464	A	466	GLY	0	0.077	0.039	31.685	-0.011	-0.011	0.000	0.000	0.000	0.000
465	A	467	SER	0	-0.012	-0.013	32.300	0.459	0.459	0.000	0.000	0.000	0.000
466	A	468	HIS	0	0.051	0.026	34.985	-0.306	-0.306	0.000	0.000	0.000	0.000
467	A	469	TYR	0	0.003	-0.001	37.639	0.012	0.012	0.000	0.000	0.000	0.000
468	A	470	GLY	0	-0.020	0.009	33.834	-0.018	-0.018	0.000	0.000	0.000	0.000
469	A	471	ILE	0	-0.058	-0.044	33.875	-0.223	-0.223	0.000	0.000	0.000	0.000
470	A	472	ASP	-1	-0.877	-0.945	35.473	-7.828	-7.828	0.000	0.000	0.000	0.000
471	A	473	ASP	-1	-0.832	-0.898	35.487	-8.562	-8.562	0.000	0.000	0.000	0.000
472	A	474	TYR	0	-0.061	-0.067	30.578	-0.086	-0.086	0.000	0.000	0.000	0.000
473	A	475	VAL	0	-0.024	0.002	35.678	-0.083	-0.083	0.000	0.000	0.000	0.000
474	A	476	VAL	0	-0.028	-0.013	38.898	0.068	0.068	0.000	0.000	0.000	0.000
475	A	477	ILE	0	0.010	0.005	42.388	0.004	0.004	0.000	0.000	0.000	0.000
476	A	478	LYS	1	0.844	0.901	45.793	6.974	6.974	0.000	0.000	0.000	0.000
477	A	479	TYR	0	-0.002	-0.015	48.592	-0.009	-0.009	0.000	0.000	0.000	0.000
478	A	480	LEU	0	-0.033	-0.016	51.149	0.004	0.004	0.000	0.000	0.000	0.000
479	A	481	CYS	-1	-0.787	-0.855	54.542	-5.330	-5.330	0.000	0.000	0.000	0.000
480	A	482	VAL	0	-0.038	-0.016	57.071	0.021	0.021	0.000	0.000	0.000	0.000
481	A	483	ALA	0	-0.012	-0.011	59.641	0.060	0.060	0.000	0.000	0.000	0.000
482	A	484	VAL	-1	-0.960	-0.967	62.973	-4.925	-4.925	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLY)