FMO DATABASE

FMODB ID: GVM51

Calculation Name: 6F93-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6F93

Chain ID: A

ChEMBL ID:

UniProt ID: P56089

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	394
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6478089.818984
FMO2-HF: Nuclear repulsion	6326800.307295
FMO2-HF: Total energy	-151289.511689
FMO2-MP2: Total energy	-151731.451373

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:4:PHE)

Summations of interaction energy for fragment #1(A:4:PHE)

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.
-226.959	-224.885	30.04	-16.802	-15.311	-0.153

Interaction energy analysis for fragmet #1(A:4:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.786 / q_NPA : 0.861

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	6	GLU	-1	-0.753	-0.861	1.829	-132.737	-135.594	19.832	-10.026	-6.949	-0.111
4	A	7	GLN	0	-0.082	-0.041	2.060	-10.752	-7.418	9.016	-6.021	-6.328	-0.044
5	A	8	THR	0	-0.087	-0.051	2.607	6.172	7.769	1.192	-0.755	-2.034	0.002
6	A	9	ASP	-1	-0.864	-0.931	5.688	-23.760	-23.760	0.000	0.000	0.000	0.000
7	A	10	SER	0	-0.034	-0.044	8.241	-3.109	-3.109	0.000	0.000	0.000	0.000
8	A	11	GLU	-1	-0.900	-0.941	9.715	-19.827	-19.827	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.012	-0.013	9.465	0.916	0.916	0.000	0.000	0.000	0.000
10	A	13	PHE	0	-0.025	-0.019	6.438	-1.601	-1.601	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.871	-0.914	8.527	-23.225	-23.225	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.026	0.014	11.613	1.473	1.473	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.044	-0.020	8.978	1.197	1.197	0.000	0.000	0.000	0.000
14	A	17	PHE	0	-0.027	-0.013	10.291	1.431	1.431	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.956	-0.973	12.084	-15.850	-15.850	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.740	-0.839	15.292	-15.066	-15.066	0.000	0.000	0.000	0.000
17	A	20	TYR	0	-0.038	-0.013	13.353	0.801	0.801	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.959	0.984	15.342	17.106	17.106	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.750	0.856	17.517	15.718	15.718	0.000	0.000	0.000	0.000
20	A	23	GLN	0	-0.079	-0.058	17.526	0.824	0.824	0.000	0.000	0.000	0.000
21	A	24	ASN	0	-0.017	-0.002	17.422	1.525	1.525	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.833	-0.925	20.750	-13.479	-13.479	0.000	0.000	0.000	0.000
23	A	26	HIS	0	-0.059	-0.025	23.214	0.922	0.922	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.019	0.012	25.710	-0.211	-0.211	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.815	-0.908	24.790	-12.179	-12.179	0.000	0.000	0.000	0.000
26	A	29	MET	0	-0.005	-0.004	27.561	0.219	0.219	0.000	0.000	0.000	0.000
27	A	30	ILE	0	0.051	0.042	28.972	0.500	0.500	0.000	0.000	0.000	0.000
28	A	31	ALA	0	-0.024	-0.019	30.216	-0.245	-0.245	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.118	-0.065	30.293	0.219	0.219	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.885	-0.934	25.297	-12.389	-12.389	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.073	-0.075	24.640	0.173	0.173	0.000	0.000	0.000	0.000
32	A	35	TYR	0	0.058	0.058	20.342	-0.120	-0.120	0.000	0.000	0.000	0.000
33	A	36	THR	0	-0.021	-0.005	18.468	0.654	0.654	0.000	0.000	0.000	0.000
34	A	37	PHE	0	0.036	0.030	19.313	-0.411	-0.411	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.099	0.046	15.413	-0.424	-0.424	0.000	0.000	0.000	0.000
36	A	39	SER	0	0.046	0.024	15.605	-0.862	-0.862	0.000	0.000	0.000	0.000
37	A	40	VAL	0	-0.054	-0.026	17.769	0.027	0.027	0.000	0.000	0.000	0.000
38	A	41	MET	0	0.008	-0.002	13.302	0.419	0.419	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.929	-0.957	12.620	-21.547	-21.547	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.032	-0.013	13.937	-0.331	-0.331	0.000	0.000	0.000	0.000
41	A	44	MET	0	-0.022	-0.002	15.278	0.542	0.542	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.012	0.014	11.626	0.025	0.025	0.000	0.000	0.000	0.000
43	A	46	SER	0	-0.033	-0.018	11.063	-1.281	-1.281	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.021	-0.015	11.872	0.304	0.304	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.017	-0.013	13.929	0.956	0.956	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.015	-0.003	13.544	0.858	0.858	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.018	-0.006	13.281	0.161	0.161	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.802	0.913	17.289	12.646	12.646	0.000	0.000	0.000	0.000
49	A	52	TYR	-1	-0.854	-0.919	20.588	-11.472	-11.472	0.000	0.000	0.000	0.000
50	A	67	VAL	0	-0.023	-0.027	31.744	0.093	0.093	0.000	0.000	0.000	0.000
51	A	68	VAL	0	0.035	0.027	32.533	-0.213	-0.213	0.000	0.000	0.000	0.000
52	A	69	ASP	-1	-0.763	-0.882	26.338	-11.623	-11.623	0.000	0.000	0.000	0.000
53	A	70	LYS	1	0.944	0.971	27.429	10.662	10.662	0.000	0.000	0.000	0.000
54	A	71	ILE	0	-0.011	-0.001	22.145	0.117	0.117	0.000	0.000	0.000	0.000
55	A	72	GLU	-1	-0.824	-0.917	26.330	-10.267	-10.267	0.000	0.000	0.000	0.000
56	A	73	SER	0	-0.016	-0.026	28.646	0.334	0.334	0.000	0.000	0.000	0.000
57	A	74	LEU	0	-0.050	-0.021	26.400	0.210	0.210	0.000	0.000	0.000	0.000
58	A	75	ALA	0	-0.012	-0.013	27.261	0.055	0.055	0.000	0.000	0.000	0.000
59	A	76	ILE	0	0.031	0.017	29.123	0.144	0.144	0.000	0.000	0.000	0.000
60	A	77	GLU	-1	-0.855	-0.916	32.817	-8.282	-8.282	0.000	0.000	0.000	0.000
61	A	78	ARG	1	0.844	0.907	25.270	11.726	11.726	0.000	0.000	0.000	0.000
62	A	79	ALA	0	0.010	0.014	31.914	0.112	0.112	0.000	0.000	0.000	0.000
63	A	80	LYS	1	0.869	0.925	33.149	8.446	8.446	0.000	0.000	0.000	0.000
64	A	81	LYS	1	0.912	0.952	34.914	8.638	8.638	0.000	0.000	0.000	0.000
65	A	82	LEU	0	-0.049	-0.011	30.852	0.106	0.106	0.000	0.000	0.000	0.000
66	A	83	PHE	0	-0.001	-0.019	32.050	0.050	0.050	0.000	0.000	0.000	0.000
67	A	84	ASN	0	-0.051	-0.011	37.041	0.218	0.218	0.000	0.000	0.000	0.000
68	A	85	CYS	0	-0.069	-0.021	38.934	0.070	0.070	0.000	0.000	0.000	0.000
69	A	86	GLN	0	0.026	0.012	40.376	-0.194	-0.194	0.000	0.000	0.000	0.000
70	A	87	PHE	0	-0.010	-0.004	39.562	-0.139	-0.139	0.000	0.000	0.000	0.000
71	A	88	ALA	0	0.028	0.001	34.937	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	89	ASN	0	-0.014	0.000	33.637	-0.309	-0.309	0.000	0.000	0.000	0.000
73	A	90	VAL	0	0.033	-0.002	29.229	-0.050	-0.050	0.000	0.000	0.000	0.000
74	A	91	GLN	0	-0.002	-0.010	28.506	-0.620	-0.620	0.000	0.000	0.000	0.000
75	A	92	ALA	0	0.000	0.030	29.229	-0.118	-0.118	0.000	0.000	0.000	0.000
76	A	93	HIS	0	0.078	0.022	24.795	-0.566	-0.566	0.000	0.000	0.000	0.000
77	A	94	SER	0	-0.026	-0.015	27.206	-0.231	-0.231	0.000	0.000	0.000	0.000
78	A	95	GLY	0	0.103	0.034	29.739	0.253	0.253	0.000	0.000	0.000	0.000
79	A	96	SER	0	-0.009	-0.001	32.484	0.188	0.188	0.000	0.000	0.000	0.000
80	A	97	GLN	0	0.005	0.001	29.674	0.181	0.181	0.000	0.000	0.000	0.000
81	A	98	ALA	0	0.029	0.016	33.646	0.222	0.222	0.000	0.000	0.000	0.000
82	A	99	ASN	0	0.025	0.012	35.366	0.122	0.122	0.000	0.000	0.000	0.000
83	A	100	ASN	0	0.010	-0.003	36.747	0.400	0.400	0.000	0.000	0.000	0.000
84	A	101	ALA	0	0.001	0.019	36.457	0.191	0.191	0.000	0.000	0.000	0.000
85	A	102	VAL	0	0.023	0.006	38.565	0.166	0.166	0.000	0.000	0.000	0.000
86	A	103	TYR	0	0.001	-0.003	41.412	0.135	0.135	0.000	0.000	0.000	0.000
87	A	104	HIS	0	0.001	-0.003	40.206	0.209	0.209	0.000	0.000	0.000	0.000
88	A	105	ALA	0	-0.016	0.010	41.917	0.114	0.114	0.000	0.000	0.000	0.000
89	A	106	LEU	0	-0.040	-0.023	43.793	0.166	0.166	0.000	0.000	0.000	0.000
90	A	107	LEU	0	-0.007	0.016	46.246	0.137	0.137	0.000	0.000	0.000	0.000
91	A	108	LYS	1	0.812	0.903	47.822	6.480	6.480	0.000	0.000	0.000	0.000
92	A	109	PRO	0	-0.021	-0.033	49.309	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	110	TYR	0	-0.027	-0.023	50.711	0.109	0.109	0.000	0.000	0.000	0.000
94	A	111	ASP	-1	-0.764	-0.850	50.523	-6.099	-6.099	0.000	0.000	0.000	0.000
95	A	112	LYS	0	-0.080	-0.038	51.111	-0.119	-0.119	0.000	0.000	0.000	0.000
96	A	113	ILE	0	-0.045	-0.026	45.797	-0.053	-0.053	0.000	0.000	0.000	0.000
97	A	114	LEU	0	0.008	0.017	49.374	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	115	GLY	0	0.004	-0.001	46.393	-0.078	-0.078	0.000	0.000	0.000	0.000
99	A	116	MET	0	-0.008	0.015	44.969	0.074	0.074	0.000	0.000	0.000	0.000
100	A	117	ASP	-1	-0.830	-0.927	45.391	-6.757	-6.757	0.000	0.000	0.000	0.000
101	A	118	LEU	0	-0.016	-0.021	43.671	0.035	0.035	0.000	0.000	0.000	0.000
102	A	119	SER	0	-0.025	-0.011	47.757	0.087	0.087	0.000	0.000	0.000	0.000
103	A	120	CYS	0	-0.101	-0.054	51.083	0.043	0.043	0.000	0.000	0.000	0.000
104	A	121	GLY	0	0.042	0.036	54.122	0.071	0.071	0.000	0.000	0.000	0.000
105	A	122	GLY	0	0.018	0.018	55.400	0.099	0.099	0.000	0.000	0.000	0.000
106	A	123	HIS	0	-0.023	-0.036	56.853	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	124	LEU	0	-0.001	0.010	51.817	0.063	0.063	0.000	0.000	0.000	0.000
108	A	125	THR	0	0.035	0.003	55.737	0.002	0.002	0.000	0.000	0.000	0.000
109	A	126	HIS	0	-0.023	0.001	58.298	0.126	0.126	0.000	0.000	0.000	0.000
110	A	127	GLY	0	0.094	0.035	56.907	0.058	0.058	0.000	0.000	0.000	0.000
111	A	128	ALA	0	0.016	0.016	57.439	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	129	LYS	1	0.831	0.908	58.409	5.036	5.036	0.000	0.000	0.000	0.000
113	A	130	VAL	0	-0.098	-0.042	55.612	0.051	0.051	0.000	0.000	0.000	0.000
114	A	131	SER	0	0.007	-0.001	54.329	-0.154	-0.154	0.000	0.000	0.000	0.000
115	A	132	LEU	0	-0.012	-0.001	49.718	0.021	0.021	0.000	0.000	0.000	0.000
116	A	133	THR	0	-0.008	-0.004	49.093	0.033	0.033	0.000	0.000	0.000	0.000
117	A	134	GLY	0	0.026	0.017	45.803	-0.132	-0.132	0.000	0.000	0.000	0.000
118	A	135	LYS	1	0.780	0.855	40.471	7.620	7.620	0.000	0.000	0.000	0.000
119	A	136	HIS	0	0.016	0.016	44.630	-0.129	-0.129	0.000	0.000	0.000	0.000
120	A	137	TYR	0	0.008	0.010	43.779	0.047	0.047	0.000	0.000	0.000	0.000
121	A	138	GLN	0	0.023	0.024	49.047	0.013	0.013	0.000	0.000	0.000	0.000
122	A	139	SER	0	-0.044	-0.013	47.659	-0.064	-0.064	0.000	0.000	0.000	0.000
123	A	140	PHE	0	0.028	0.015	49.612	0.093	0.093	0.000	0.000	0.000	0.000
124	A	141	SER	0	-0.001	-0.015	48.542	-0.163	-0.163	0.000	0.000	0.000	0.000
125	A	142	TYR	0	-0.011	-0.023	47.377	0.117	0.117	0.000	0.000	0.000	0.000
126	A	143	GLY	0	0.030	0.010	50.111	-0.166	-0.166	0.000	0.000	0.000	0.000
127	A	144	VAL	0	-0.074	-0.043	48.937	-0.052	-0.052	0.000	0.000	0.000	0.000
128	A	145	ASN	0	0.041	0.020	52.209	0.098	0.098	0.000	0.000	0.000	0.000
129	A	146	LEU	0	0.022	-0.004	53.842	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	147	ASP	-1	-0.885	-0.933	54.076	-5.792	-5.792	0.000	0.000	0.000	0.000
131	A	148	GLY	0	-0.040	-0.041	50.155	-0.122	-0.122	0.000	0.000	0.000	0.000
132	A	149	TYR	0	-0.006	-0.016	49.034	-0.181	-0.181	0.000	0.000	0.000	0.000
133	A	150	ILE	0	-0.014	-0.007	46.745	0.069	0.069	0.000	0.000	0.000	0.000
134	A	151	ASP	-1	-0.795	-0.884	50.901	-5.582	-5.582	0.000	0.000	0.000	0.000
135	A	152	TYR	0	0.036	-0.007	49.455	-0.054	-0.054	0.000	0.000	0.000	0.000
136	A	153	GLU	-1	-0.886	-0.932	55.062	-5.502	-5.502	0.000	0.000	0.000	0.000
137	A	154	GLU	-1	-0.849	-0.926	54.828	-5.847	-5.847	0.000	0.000	0.000	0.000
138	A	155	ALA	0	0.020	-0.003	53.343	0.014	0.014	0.000	0.000	0.000	0.000
139	A	156	LEU	0	-0.021	0.004	55.200	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	157	LYS	1	0.860	0.933	57.915	5.142	5.142	0.000	0.000	0.000	0.000
141	A	158	ILE	0	0.029	0.014	54.774	0.043	0.043	0.000	0.000	0.000	0.000
142	A	159	ALA	0	0.015	0.000	55.307	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	160	GLN	0	-0.070	-0.050	56.925	0.073	0.073	0.000	0.000	0.000	0.000
144	A	161	SER	-1	-0.852	-0.913	60.340	-5.190	-5.190	0.000	0.000	0.000	0.000
145	A	162	VAL	0	-0.151	-0.082	54.716	0.014	0.014	0.000	0.000	0.000	0.000
146	A	163	LYS	1	0.827	0.943	58.120	5.386	5.386	0.000	0.000	0.000	0.000
147	A	164	PRO	0	0.000	0.015	52.675	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	165	GLU	-1	-0.789	-0.896	52.174	-5.918	-5.918	0.000	0.000	0.000	0.000
149	A	166	ILE	0	-0.095	-0.045	45.883	-0.105	-0.105	0.000	0.000	0.000	0.000
150	A	167	ILE	0	0.050	0.031	49.066	0.023	0.023	0.000	0.000	0.000	0.000
151	A	168	VAL	0	-0.029	-0.019	42.972	-0.144	-0.144	0.000	0.000	0.000	0.000
152	A	169	CYS	0	-0.007	0.028	44.744	0.083	0.083	0.000	0.000	0.000	0.000
153	A	170	GLY	0	0.075	0.021	41.277	-0.164	-0.164	0.000	0.000	0.000	0.000
154	A	171	PHE	0	0.003	-0.014	40.744	0.032	0.032	0.000	0.000	0.000	0.000
155	A	172	SER	0	-0.038	-0.018	36.537	-0.060	-0.060	0.000	0.000	0.000	0.000
156	A	173	ALA	0	-0.048	-0.029	37.578	-0.192	-0.192	0.000	0.000	0.000	0.000
157	A	174	TYR	0	0.077	0.049	40.268	0.186	0.186	0.000	0.000	0.000	0.000
158	A	175	PRO	0	0.010	-0.003	41.587	-0.179	-0.179	0.000	0.000	0.000	0.000
159	A	176	ARG	1	0.824	0.893	43.047	6.813	6.813	0.000	0.000	0.000	0.000
160	A	177	GLU	-1	-0.786	-0.886	43.759	-7.400	-7.400	0.000	0.000	0.000	0.000
161	A	178	ILE	0	-0.046	-0.021	42.011	0.136	0.136	0.000	0.000	0.000	0.000
162	A	179	ASP	-1	-0.832	-0.923	45.733	-6.376	-6.376	0.000	0.000	0.000	0.000
163	A	180	PHE	0	0.001	-0.029	41.987	0.060	0.060	0.000	0.000	0.000	0.000
164	A	181	LYS	1	0.866	0.947	47.969	5.926	5.926	0.000	0.000	0.000	0.000
165	A	182	LYS	1	0.905	0.956	51.445	5.761	5.761	0.000	0.000	0.000	0.000
166	A	183	PHE	0	0.023	-0.004	48.152	0.052	0.052	0.000	0.000	0.000	0.000
167	A	184	ARG	1	0.788	0.881	50.555	6.200	6.200	0.000	0.000	0.000	0.000
168	A	185	GLU	-1	-0.904	-0.940	52.391	-5.611	-5.611	0.000	0.000	0.000	0.000
169	A	186	ILE	0	0.005	0.000	53.968	0.085	0.085	0.000	0.000	0.000	0.000
170	A	187	ALA	0	-0.019	-0.002	52.285	0.045	0.045	0.000	0.000	0.000	0.000
171	A	188	ASP	-1	-0.853	-0.920	54.414	-5.840	-5.840	0.000	0.000	0.000	0.000
172	A	189	GLU	-1	-0.918	-0.948	56.852	-5.170	-5.170	0.000	0.000	0.000	0.000
173	A	190	VAL	0	-0.026	-0.018	56.299	0.100	0.100	0.000	0.000	0.000	0.000
174	A	191	GLY	0	-0.018	-0.004	57.600	0.062	0.062	0.000	0.000	0.000	0.000
175	A	192	ALA	0	-0.028	0.002	52.859	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	193	LEU	0	-0.027	-0.025	48.924	-0.051	-0.051	0.000	0.000	0.000	0.000
177	A	194	LEU	0	0.019	-0.002	47.129	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	195	LEU	0	-0.047	-0.021	40.633	-0.102	-0.102	0.000	0.000	0.000	0.000
179	A	196	GLY	0	0.077	0.020	42.497	0.070	0.070	0.000	0.000	0.000	0.000
180	A	197	ASP	-1	-0.861	-0.918	37.181	-8.806	-8.806	0.000	0.000	0.000	0.000
181	A	198	ILE	0	0.020	-0.003	35.917	0.027	0.027	0.000	0.000	0.000	0.000
182	A	199	ALA	0	-0.021	-0.010	33.334	-0.245	-0.245	0.000	0.000	0.000	0.000
183	A	200	HIS	0	0.002	0.002	32.905	-0.578	-0.578	0.000	0.000	0.000	0.000
184	A	201	VAL	0	0.056	0.023	34.632	-0.135	-0.135	0.000	0.000	0.000	0.000
185	A	202	ALA	0	0.017	0.026	32.728	0.055	0.055	0.000	0.000	0.000	0.000
186	A	203	GLY	0	0.018	-0.004	32.364	0.036	0.036	0.000	0.000	0.000	0.000
187	A	204	LEU	0	-0.002	0.004	33.132	0.036	0.036	0.000	0.000	0.000	0.000
188	A	205	VAL	0	-0.018	0.001	36.641	0.139	0.139	0.000	0.000	0.000	0.000
189	A	206	VAL	0	-0.015	-0.010	32.939	0.136	0.136	0.000	0.000	0.000	0.000
190	A	207	THR	0	-0.021	-0.014	33.929	0.133	0.133	0.000	0.000	0.000	0.000
191	A	208	GLY	0	0.018	0.013	36.883	0.136	0.136	0.000	0.000	0.000	0.000
192	A	209	GLU	-1	-0.852	-0.906	37.769	-7.759	-7.759	0.000	0.000	0.000	0.000
193	A	210	HIS	0	0.010	0.012	39.994	0.030	0.030	0.000	0.000	0.000	0.000
194	A	211	ALA	0	-0.008	0.000	41.668	-0.050	-0.050	0.000	0.000	0.000	0.000
195	A	212	HIS	0	0.034	0.016	39.827	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	213	PRO	0	0.030	0.004	40.678	0.167	0.167	0.000	0.000	0.000	0.000
197	A	214	PHE	0	-0.035	0.005	40.436	0.146	0.146	0.000	0.000	0.000	0.000
198	A	215	PRO	0	-0.016	-0.021	45.370	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	216	HIS	0	0.025	0.009	47.106	0.182	0.182	0.000	0.000	0.000	0.000
200	A	217	CYS	0	-0.035	0.001	44.634	0.077	0.077	0.000	0.000	0.000	0.000
201	A	218	HIS	0	0.094	0.058	46.419	-0.137	-0.137	0.000	0.000	0.000	0.000
202	A	219	VAL	0	-0.049	-0.013	40.957	-0.114	-0.114	0.000	0.000	0.000	0.000
203	A	220	VAL	0	0.017	0.022	37.861	0.053	0.053	0.000	0.000	0.000	0.000
204	A	221	SER	0	0.000	-0.019	36.589	-0.092	-0.092	0.000	0.000	0.000	0.000
205	A	222	SER	0	0.032	-0.007	32.101	0.115	0.115	0.000	0.000	0.000	0.000
206	A	223	THR	0	-0.024	-0.015	29.098	-0.067	-0.067	0.000	0.000	0.000	0.000
207	A	224	THR	0	-0.024	-0.027	25.666	0.259	0.259	0.000	0.000	0.000	0.000
208	A	225	HIS	0	0.065	0.043	24.427	-0.313	-0.313	0.000	0.000	0.000	0.000
209	A	226	LYS	1	0.890	0.932	26.056	10.383	10.383	0.000	0.000	0.000	0.000
210	A	227	THR	0	0.040	0.030	27.296	-0.231	-0.231	0.000	0.000	0.000	0.000
211	A	228	LEU	0	-0.014	0.003	28.122	0.045	0.045	0.000	0.000	0.000	0.000
212	A	229	ARG	1	0.855	0.944	22.117	13.073	13.073	0.000	0.000	0.000	0.000
213	A	230	GLY	0	0.088	0.044	22.606	-0.639	-0.639	0.000	0.000	0.000	0.000
214	A	231	PRO	0	0.017	0.016	20.551	-0.227	-0.227	0.000	0.000	0.000	0.000
215	A	232	ARG	1	0.934	0.965	21.525	14.077	14.077	0.000	0.000	0.000	0.000
216	A	233	GLY	0	0.026	0.016	23.763	-0.273	-0.273	0.000	0.000	0.000	0.000
217	A	234	GLY	0	-0.065	-0.025	26.632	0.240	0.240	0.000	0.000	0.000	0.000
218	A	235	ILE	0	-0.056	-0.018	30.003	-0.272	-0.272	0.000	0.000	0.000	0.000
219	A	236	ILE	0	-0.001	0.013	32.588	0.167	0.167	0.000	0.000	0.000	0.000
220	A	237	LEU	0	0.006	-0.011	35.031	-0.119	-0.119	0.000	0.000	0.000	0.000
221	A	238	THR	0	0.011	-0.016	38.529	0.178	0.178	0.000	0.000	0.000	0.000
222	A	239	ASN	0	0.031	0.005	42.195	-0.181	-0.181	0.000	0.000	0.000	0.000
223	A	240	ASP	-1	-0.837	-0.912	45.016	-6.466	-6.466	0.000	0.000	0.000	0.000
224	A	241	GLU	-1	-0.874	-0.938	44.797	-7.074	-7.074	0.000	0.000	0.000	0.000
225	A	242	GLU	-1	-0.869	-0.944	45.283	-6.484	-6.484	0.000	0.000	0.000	0.000
226	A	243	ILE	0	-0.051	-0.013	43.704	-0.055	-0.055	0.000	0.000	0.000	0.000
227	A	244	ALA	0	0.014	0.003	41.145	-0.151	-0.151	0.000	0.000	0.000	0.000
228	A	245	ALA	0	-0.003	0.005	41.076	-0.173	-0.173	0.000	0.000	0.000	0.000
229	A	246	LYS	1	0.876	0.916	42.628	6.635	6.635	0.000	0.000	0.000	0.000
230	A	247	ILE	0	0.013	0.009	37.309	-0.127	-0.127	0.000	0.000	0.000	0.000
231	A	248	ASP	-1	-0.841	-0.922	36.933	-8.433	-8.433	0.000	0.000	0.000	0.000
232	A	249	LYS	1	0.819	0.909	37.210	7.487	7.487	0.000	0.000	0.000	0.000
233	A	250	ALA	0	-0.015	0.009	39.318	0.023	0.023	0.000	0.000	0.000	0.000
234	A	251	ILE	0	-0.052	-0.028	32.781	-0.122	-0.122	0.000	0.000	0.000	0.000
235	A	252	PHE	0	-0.010	-0.015	34.164	-0.212	-0.212	0.000	0.000	0.000	0.000
236	A	253	PRO	0	-0.005	0.017	32.198	-0.179	-0.179	0.000	0.000	0.000	0.000
237	A	254	GLY	0	0.040	0.024	29.599	-0.344	-0.344	0.000	0.000	0.000	0.000
238	A	255	THR	0	-0.123	-0.076	28.835	-0.288	-0.288	0.000	0.000	0.000	0.000
239	A	256	GLN	0	0.008	0.013	24.187	-0.040	-0.040	0.000	0.000	0.000	0.000
240	A	257	GLY	0	0.025	0.012	26.924	0.277	0.277	0.000	0.000	0.000	0.000
241	A	258	GLY	0	0.036	0.015	24.505	0.103	0.103	0.000	0.000	0.000	0.000
242	A	259	PRO	0	0.005	0.016	25.010	-0.257	-0.257	0.000	0.000	0.000	0.000
243	A	260	LEU	0	0.006	-0.001	20.419	-0.376	-0.376	0.000	0.000	0.000	0.000
244	A	261	MET	0	0.042	0.021	20.998	-0.151	-0.151	0.000	0.000	0.000	0.000
245	A	262	HIS	0	0.048	0.036	16.130	0.762	0.762	0.000	0.000	0.000	0.000
246	A	263	VAL	0	0.054	0.007	18.690	-0.070	-0.070	0.000	0.000	0.000	0.000
247	A	264	ILE	0	-0.010	-0.002	20.998	0.348	0.348	0.000	0.000	0.000	0.000
248	A	265	ALA	0	0.017	0.004	20.166	0.392	0.392	0.000	0.000	0.000	0.000
249	A	266	ALA	0	0.014	0.008	19.116	0.192	0.192	0.000	0.000	0.000	0.000
250	A	267	LYS	1	0.802	0.898	20.952	11.847	11.847	0.000	0.000	0.000	0.000
251	A	268	ALA	0	0.010	0.015	24.692	0.358	0.358	0.000	0.000	0.000	0.000
252	A	269	VAL	0	-0.040	-0.009	20.381	0.487	0.487	0.000	0.000	0.000	0.000
253	A	270	GLY	0	0.053	0.018	23.449	0.220	0.220	0.000	0.000	0.000	0.000
254	A	271	PHE	0	0.026	0.000	24.586	0.304	0.304	0.000	0.000	0.000	0.000
255	A	272	LYS	1	0.909	0.950	25.375	12.355	12.355	0.000	0.000	0.000	0.000
256	A	273	GLU	-1	-0.866	-0.932	23.219	-12.873	-12.873	0.000	0.000	0.000	0.000
257	A	274	ASN	0	-0.056	-0.052	26.581	0.378	0.378	0.000	0.000	0.000	0.000
258	A	275	LEU	0	-0.010	-0.007	29.578	0.295	0.295	0.000	0.000	0.000	0.000
259	A	276	LYS	1	0.816	0.945	25.649	12.145	12.145	0.000	0.000	0.000	0.000
260	A	277	PRO	0	0.049	0.017	31.503	0.029	0.029	0.000	0.000	0.000	0.000
261	A	278	GLU	-1	-0.853	-0.941	29.664	-9.969	-9.969	0.000	0.000	0.000	0.000
262	A	279	PHE	0	-0.026	0.003	28.307	-0.150	-0.150	0.000	0.000	0.000	0.000
263	A	280	LYS	1	0.870	0.925	30.954	8.191	8.191	0.000	0.000	0.000	0.000
264	A	281	ALA	0	-0.007	-0.003	33.091	0.141	0.141	0.000	0.000	0.000	0.000
265	A	282	TYR	0	-0.026	-0.025	28.551	0.037	0.037	0.000	0.000	0.000	0.000
266	A	283	ALA	0	0.029	0.021	31.983	0.056	0.056	0.000	0.000	0.000	0.000
267	A	284	GLN	0	-0.030	-0.035	34.433	0.114	0.114	0.000	0.000	0.000	0.000
268	A	285	LEU	0	-0.031	0.017	31.393	0.185	0.185	0.000	0.000	0.000	0.000
269	A	286	VAL	0	0.002	0.010	31.868	0.122	0.122	0.000	0.000	0.000	0.000
270	A	287	LYS	1	0.836	0.905	34.513	7.937	7.937	0.000	0.000	0.000	0.000
271	A	288	SER	0	-0.049	-0.036	37.974	0.167	0.167	0.000	0.000	0.000	0.000
272	A	289	ASN	0	0.006	-0.024	33.423	0.397	0.397	0.000	0.000	0.000	0.000
273	A	290	MET	0	-0.031	0.007	36.131	0.147	0.147	0.000	0.000	0.000	0.000
274	A	291	GLN	0	-0.071	-0.033	39.029	0.297	0.297	0.000	0.000	0.000	0.000
275	A	292	VAL	0	-0.018	-0.004	39.772	0.183	0.183	0.000	0.000	0.000	0.000
276	A	293	LEU	0	0.016	0.026	36.980	0.132	0.132	0.000	0.000	0.000	0.000
277	A	294	ALA	0	0.045	0.008	40.581	0.152	0.152	0.000	0.000	0.000	0.000
278	A	295	LYS	1	0.775	0.900	43.598	7.121	7.121	0.000	0.000	0.000	0.000
279	A	296	ALA	0	0.078	0.040	42.609	0.147	0.147	0.000	0.000	0.000	0.000
280	A	297	LEU	0	0.000	-0.007	41.062	0.124	0.124	0.000	0.000	0.000	0.000
281	A	298	LYS	1	0.853	0.928	45.163	6.931	6.931	0.000	0.000	0.000	0.000
282	A	299	GLU	-1	-0.866	-0.927	47.424	-6.609	-6.609	0.000	0.000	0.000	0.000
283	A	300	LYS	1	0.857	0.935	46.421	6.735	6.735	0.000	0.000	0.000	0.000
284	A	301	ASN	0	-0.030	-0.009	49.224	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	302	HIS	0	0.012	0.017	46.153	0.109	0.109	0.000	0.000	0.000	0.000
286	A	303	LYS	1	0.828	0.910	48.626	6.205	6.205	0.000	0.000	0.000	0.000
287	A	304	LEU	0	0.011	0.000	44.188	-0.172	-0.172	0.000	0.000	0.000	0.000
288	A	305	VAL	0	0.061	0.027	45.894	0.176	0.176	0.000	0.000	0.000	0.000
289	A	306	SER	0	0.004	0.017	46.920	-0.142	-0.142	0.000	0.000	0.000	0.000
290	A	307	GLY	0	0.006	0.013	49.467	0.028	0.028	0.000	0.000	0.000	0.000
291	A	308	GLY	0	-0.033	-0.038	46.050	0.024	0.024	0.000	0.000	0.000	0.000
292	A	309	THR	0	-0.007	-0.017	41.017	-0.042	-0.042	0.000	0.000	0.000	0.000
293	A	310	SER	0	-0.035	-0.009	43.421	0.160	0.160	0.000	0.000	0.000	0.000
294	A	311	ASN	0	-0.027	0.002	38.993	-0.109	-0.109	0.000	0.000	0.000	0.000
295	A	312	HIS	0	0.044	0.014	33.364	0.139	0.139	0.000	0.000	0.000	0.000
296	A	313	LEU	0	-0.026	-0.020	35.411	-0.292	-0.292	0.000	0.000	0.000	0.000
297	A	314	LEU	0	0.022	0.030	37.650	0.255	0.255	0.000	0.000	0.000	0.000
298	A	315	LEU	0	0.029	0.012	39.799	-0.214	-0.214	0.000	0.000	0.000	0.000
299	A	316	MET	0	-0.042	-0.009	41.728	0.121	0.121	0.000	0.000	0.000	0.000
300	A	317	ASP	-1	-0.861	-0.928	44.173	-6.454	-6.454	0.000	0.000	0.000	0.000
301	A	318	PHE	0	0.018	-0.017	42.867	0.014	0.014	0.000	0.000	0.000	0.000
302	A	319	LEU	0	0.007	0.016	48.631	0.018	0.018	0.000	0.000	0.000	0.000
303	A	320	ASP	-1	-0.873	-0.923	51.758	-5.851	-5.851	0.000	0.000	0.000	0.000
304	A	321	LYS	1	0.876	0.947	49.074	6.543	6.543	0.000	0.000	0.000	0.000
305	A	322	PRO	0	0.005	0.002	51.022	-0.023	-0.023	0.000	0.000	0.000	0.000
306	A	323	TYR	0	0.024	0.023	45.562	0.061	0.061	0.000	0.000	0.000	0.000
307	A	324	SER	0	-0.049	-0.060	44.879	0.001	0.001	0.000	0.000	0.000	0.000
308	A	325	GLY	0	0.014	-0.004	43.089	-0.088	-0.088	0.000	0.000	0.000	0.000
309	A	326	LYS	1	0.826	0.904	36.835	8.391	8.391	0.000	0.000	0.000	0.000
310	A	327	ASP	-1	-0.801	-0.869	40.175	-7.402	-7.402	0.000	0.000	0.000	0.000
311	A	328	ALA	0	0.015	0.010	40.909	-0.140	-0.140	0.000	0.000	0.000	0.000
312	A	329	ASP	-1	-0.856	-0.927	35.453	-9.206	-9.206	0.000	0.000	0.000	0.000
313	A	330	ILE	0	-0.030	-0.010	36.104	-0.261	-0.261	0.000	0.000	0.000	0.000
314	A	331	ALA	0	0.000	0.006	36.473	-0.200	-0.200	0.000	0.000	0.000	0.000
315	A	332	LEU	0	-0.012	-0.014	35.370	-0.081	-0.081	0.000	0.000	0.000	0.000
316	A	333	GLY	0	0.029	0.025	32.368	-0.262	-0.262	0.000	0.000	0.000	0.000
317	A	334	ASN	0	-0.068	-0.047	31.971	-0.505	-0.505	0.000	0.000	0.000	0.000
318	A	335	ALA	0	-0.006	-0.008	33.421	-0.114	-0.114	0.000	0.000	0.000	0.000
319	A	336	GLY	0	-0.033	-0.012	29.935	-0.131	-0.131	0.000	0.000	0.000	0.000
320	A	337	ILE	0	-0.027	-0.018	29.673	-0.309	-0.309	0.000	0.000	0.000	0.000
321	A	338	THR	0	0.022	0.004	28.164	0.330	0.330	0.000	0.000	0.000	0.000
322	A	339	VAL	0	-0.001	0.002	30.774	-0.038	-0.038	0.000	0.000	0.000	0.000
323	A	340	ASN	0	0.025	-0.004	33.108	-0.106	-0.106	0.000	0.000	0.000	0.000
324	A	341	LYS	1	0.892	0.956	35.312	8.462	8.462	0.000	0.000	0.000	0.000
325	A	342	ASN	0	-0.047	-0.052	38.567	-0.346	-0.346	0.000	0.000	0.000	0.000
326	A	343	THR	0	-0.001	0.012	41.026	0.074	0.074	0.000	0.000	0.000	0.000
327	A	344	ILE	0	-0.011	0.010	44.430	-0.120	-0.120	0.000	0.000	0.000	0.000
328	A	345	PRO	0	0.042	0.014	47.068	0.070	0.070	0.000	0.000	0.000	0.000
329	A	346	GLY	0	0.026	0.015	50.440	0.051	0.051	0.000	0.000	0.000	0.000
330	A	347	GLU	-1	-0.800	-0.877	47.116	-6.802	-6.802	0.000	0.000	0.000	0.000
331	A	348	THR	0	0.019	0.017	50.623	0.130	0.130	0.000	0.000	0.000	0.000
332	A	349	ARG	1	0.788	0.887	48.157	6.617	6.617	0.000	0.000	0.000	0.000
333	A	350	SER	0	0.046	0.021	47.798	-0.060	-0.060	0.000	0.000	0.000	0.000
334	A	351	PRO	0	0.071	0.026	44.276	-0.114	-0.114	0.000	0.000	0.000	0.000
335	A	352	PHE	0	-0.020	-0.016	41.811	-0.213	-0.213	0.000	0.000	0.000	0.000
336	A	353	VAL	0	-0.032	-0.002	42.102	-0.191	-0.191	0.000	0.000	0.000	0.000
337	A	354	THR	0	-0.004	-0.010	42.387	-0.164	-0.164	0.000	0.000	0.000	0.000
338	A	355	SER	0	0.026	-0.019	45.089	0.051	0.051	0.000	0.000	0.000	0.000
339	A	356	GLY	0	0.070	0.042	44.016	0.110	0.110	0.000	0.000	0.000	0.000
340	A	357	ILE	0	-0.011	-0.001	38.687	-0.129	-0.129	0.000	0.000	0.000	0.000
341	A	358	ARG	1	0.847	0.938	33.922	9.118	9.118	0.000	0.000	0.000	0.000
342	A	359	ILE	0	0.025	0.012	35.432	-0.254	-0.254	0.000	0.000	0.000	0.000
343	A	360	GLY	0	0.004	-0.017	33.352	0.212	0.212	0.000	0.000	0.000	0.000
344	A	361	SER	0	-0.021	-0.018	33.032	-0.227	-0.227	0.000	0.000	0.000	0.000
345	A	362	ALA	0	0.006	0.000	29.732	-0.179	-0.179	0.000	0.000	0.000	0.000
346	A	363	ALA	0	0.042	0.045	26.135	-0.216	-0.216	0.000	0.000	0.000	0.000
347	A	364	LEU	0	0.082	0.022	26.551	-0.328	-0.328	0.000	0.000	0.000	0.000
348	A	365	SER	0	0.022	0.007	28.322	-0.035	-0.035	0.000	0.000	0.000	0.000
349	A	366	ALA	0	-0.087	-0.035	24.930	0.001	0.001	0.000	0.000	0.000	0.000
350	A	367	ARG	1	0.775	0.875	22.978	13.006	13.006	0.000	0.000	0.000	0.000
351	A	368	GLY	0	-0.012	0.003	25.421	-0.069	-0.069	0.000	0.000	0.000	0.000
352	A	369	MET	0	-0.045	0.005	28.419	0.225	0.225	0.000	0.000	0.000	0.000
353	A	370	GLY	0	0.051	0.025	30.696	0.104	0.104	0.000	0.000	0.000	0.000
354	A	371	ALA	0	0.040	0.007	34.311	0.042	0.042	0.000	0.000	0.000	0.000
355	A	372	LYS	1	0.893	0.943	34.488	9.240	9.240	0.000	0.000	0.000	0.000
356	A	373	GLU	-1	-0.776	-0.883	32.103	-9.350	-9.350	0.000	0.000	0.000	0.000
357	A	374	PHE	0	0.013	-0.005	32.174	0.039	0.039	0.000	0.000	0.000	0.000
358	A	375	GLU	-1	-0.936	-0.969	36.582	-7.281	-7.281	0.000	0.000	0.000	0.000
359	A	376	ILE	0	-0.025	0.000	36.893	0.148	0.148	0.000	0.000	0.000	0.000
360	A	377	ILE	0	0.014	0.008	32.694	0.088	0.088	0.000	0.000	0.000	0.000
361	A	378	GLY	0	0.035	-0.002	36.896	0.078	0.078	0.000	0.000	0.000	0.000
362	A	379	ASN	0	-0.073	-0.047	40.212	0.324	0.324	0.000	0.000	0.000	0.000
363	A	380	LYS	1	0.880	0.931	37.496	8.272	8.272	0.000	0.000	0.000	0.000
364	A	381	ILE	0	-0.003	0.003	36.183	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	382	SER	0	-0.021	-0.023	39.836	0.158	0.158	0.000	0.000	0.000	0.000
366	A	383	ASP	-1	-0.893	-0.958	42.023	-7.344	-7.344	0.000	0.000	0.000	0.000
367	A	384	ILE	0	-0.026	-0.010	37.776	0.113	0.113	0.000	0.000	0.000	0.000
368	A	385	LEU	0	-0.042	-0.028	41.006	0.102	0.102	0.000	0.000	0.000	0.000
369	A	386	ASN	0	-0.080	-0.032	44.525	0.244	0.244	0.000	0.000	0.000	0.000
370	A	387	ASP	-1	-0.872	-0.919	45.763	-6.721	-6.721	0.000	0.000	0.000	0.000
371	A	388	ILE	0	0.014	0.010	42.704	-0.134	-0.134	0.000	0.000	0.000	0.000
372	A	389	ASN	0	-0.022	-0.024	43.487	-0.238	-0.238	0.000	0.000	0.000	0.000
373	A	390	ASN	0	-0.007	0.013	43.955	-0.174	-0.174	0.000	0.000	0.000	0.000
374	A	391	VAL	0	0.037	0.006	39.804	-0.156	-0.156	0.000	0.000	0.000	0.000
375	A	392	SER	0	-0.026	-0.018	39.141	-0.191	-0.191	0.000	0.000	0.000	0.000
376	A	393	LEU	0	-0.006	0.005	39.678	-0.171	-0.171	0.000	0.000	0.000	0.000
377	A	394	GLN	0	0.038	0.021	37.288	-0.334	-0.334	0.000	0.000	0.000	0.000
378	A	395	LEU	0	0.021	0.002	33.986	-0.261	-0.261	0.000	0.000	0.000	0.000
379	A	396	HIS	0	-0.055	-0.024	34.875	-0.210	-0.210	0.000	0.000	0.000	0.000
380	A	397	VAL	0	-0.003	-0.020	35.752	-0.178	-0.178	0.000	0.000	0.000	0.000
381	A	398	LYS	1	0.925	0.994	27.808	10.820	10.820	0.000	0.000	0.000	0.000
382	A	399	GLU	-1	-0.905	-0.964	28.955	-11.303	-11.303	0.000	0.000	0.000	0.000
383	A	400	GLU	-1	-0.850	-0.900	31.336	-8.651	-8.651	0.000	0.000	0.000	0.000
384	A	401	LEU	0	-0.007	-0.020	31.720	-0.128	-0.128	0.000	0.000	0.000	0.000
385	A	402	LYS	1	0.831	0.937	23.785	12.576	12.576	0.000	0.000	0.000	0.000
386	A	403	ALA	0	-0.016	-0.010	27.250	-0.444	-0.444	0.000	0.000	0.000	0.000
387	A	404	MET	0	-0.024	-0.009	28.684	-0.137	-0.137	0.000	0.000	0.000	0.000
388	A	405	VAL	0	-0.020	-0.015	25.206	-0.137	-0.137	0.000	0.000	0.000	0.000
389	A	406	ASN	0	-0.001	-0.006	23.309	-0.786	-0.786	0.000	0.000	0.000	0.000
390	A	407	GLN	0	-0.071	-0.025	24.388	-0.161	-0.161	0.000	0.000	0.000	0.000
391	A	408	PHE	0	-0.055	-0.017	25.636	0.188	0.188	0.000	0.000	0.000	0.000
392	A	409	PRO	0	0.046	0.040	19.980	-0.056	-0.056	0.000	0.000	0.000	0.000
393	A	410	VAL	0	-0.073	-0.037	18.555	0.376	0.376	0.000	0.000	0.000	0.000
394	A	411	TYR	-1	-0.943	-0.992	14.780	-20.053	-20.053	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PHE)