FMO DATABASE

FMODB ID: G6RM1

Calculation Name: 3VW5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VW5

Chain ID: A

ChEMBL ID:

UniProt ID: P0DKY4

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	389
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7535938.686686
FMO2-HF: Nuclear repulsion	7375855.961022
FMO2-HF: Total energy	-160082.725665
FMO2-MP2: Total energy	-160547.994034

3D Structure

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-21.48	-8.872	6.036	-7.015	-11.63	-0.057

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.011

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	3	ILE	0	0.034	0.018	3.785	0.263	2.233	-0.008	-0.911	-1.051	0.002
4	A	4	SER	0	-0.033	-0.016	2.690	1.440	2.384	0.175	-0.383	-0.735	0.001
5	A	5	GLU	-1	-0.816	-0.874	2.627	-7.049	-4.484	0.524	-1.257	-1.832	-0.010
6	A	6	ILE	0	0.030	0.023	5.215	1.248	1.364	-0.001	-0.008	-0.107	0.000
7	A	7	ARG	1	0.905	0.951	7.879	1.875	1.875	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.052	-0.021	8.260	0.227	0.227	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.746	-0.848	9.570	-0.767	-0.767	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.007	-0.008	11.591	0.277	0.277	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.044	-0.056	12.780	0.122	0.122	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.848	-0.899	12.878	-0.704	-0.704	0.000	0.000	0.000	0.000
13	A	13	HIS	1	0.739	0.856	14.456	0.892	0.892	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.014	-0.007	15.391	0.104	0.104	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.018	0.005	17.506	0.088	0.088	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.022	-0.008	17.789	0.069	0.069	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.015	0.003	20.165	0.056	0.056	0.000	0.000	0.000	0.000
18	A	18	TRP	0	0.004	-0.019	20.873	0.071	0.071	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.009	0.008	23.293	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.858	0.937	23.404	0.356	0.356	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.016	-0.007	26.395	0.022	0.022	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.766	0.849	29.060	0.242	0.242	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.729	-0.847	30.790	-0.182	-0.182	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.856	-0.904	33.968	-0.203	-0.203	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.875	-0.902	36.543	-0.169	-0.169	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.092	-0.072	38.601	0.018	0.018	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.025	0.032	37.677	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.026	0.021	34.309	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.006	-0.024	27.645	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.012	-0.016	31.460	0.008	0.008	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.028	0.028	32.197	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.053	-0.036	32.418	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.005	0.005	26.621	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.036	0.017	29.770	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.081	0.071	25.783	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.038	-0.028	28.144	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.058	-0.026	25.038	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.871	-0.921	29.221	-0.178	-0.178	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.041	-0.021	30.497	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.850	-0.922	33.329	-0.164	-0.164	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.745	0.856	34.772	0.181	0.181	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.853	0.931	36.960	0.150	0.150	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.010	0.017	36.493	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.895	-0.953	38.071	-0.178	-0.178	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.732	0.855	35.921	0.187	0.187	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.045	0.009	35.402	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.036	0.010	34.601	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.035	0.040	31.475	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.000	-0.007	28.732	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	50	HIS	0	0.035	0.018	29.713	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.025	-0.022	30.830	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.793	0.911	26.679	0.348	0.348	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.007	0.011	25.973	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.013	0.005	26.489	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.008	0.012	20.392	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.002	0.009	18.833	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.018	-0.026	22.396	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.010	-0.016	23.856	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.037	-0.037	21.071	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.029	0.028	19.075	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.036	-0.035	19.552	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.068	-0.025	21.523	0.018	0.018	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.031	-0.013	15.265	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.106	-0.056	14.681	-0.081	-0.081	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.008	0.025	17.781	0.045	0.045	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.026	-0.002	21.145	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.868	-0.934	22.999	-0.256	-0.256	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.904	-0.936	24.824	-0.310	-0.310	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.002	-0.003	20.125	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.036	0.022	24.806	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.816	-0.884	27.605	-0.203	-0.203	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.035	0.019	25.408	0.035	0.035	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.006	0.002	27.264	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.853	0.910	29.015	0.220	0.220	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.071	-0.040	31.927	0.015	0.015	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.018	0.009	30.797	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.049	-0.047	32.745	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.808	-0.906	34.446	-0.167	-0.167	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.049	0.039	35.997	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.006	-0.017	33.175	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.780	0.896	37.569	0.181	0.181	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.070	-0.039	40.185	0.016	0.016	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.059	-0.019	40.670	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.025	-0.006	38.471	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.020	0.001	39.178	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.722	-0.834	42.393	-0.132	-0.132	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.062	-0.071	42.906	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.884	-0.890	47.782	-0.109	-0.109	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.096	-0.076	49.134	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.048	0.052	46.063	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.032	-0.033	42.053	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.035	-0.021	37.859	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.005	0.004	41.279	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	TRP	0	0.001	0.013	35.515	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.038	-0.009	36.649	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	96	MET	0	0.023	0.038	39.580	0.011	0.011	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.705	-0.843	40.522	-0.156	-0.156	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.001	-0.012	39.568	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.876	-0.933	40.356	-0.134	-0.134	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.017	0.016	41.492	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.743	0.853	42.253	0.138	0.138	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.015	-0.024	44.208	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.029	-0.001	42.995	0.007	0.007	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.853	-0.944	43.018	-0.161	-0.161	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.050	-0.033	43.733	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.055	-0.014	40.627	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.764	0.888	42.848	0.146	0.146	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.083	0.004	38.274	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.007	-0.017	38.211	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.005	0.003	29.930	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.020	-0.023	34.346	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.010	-0.006	35.521	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.032	0.024	33.533	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.058	0.014	27.379	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.020	0.019	31.643	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.012	0.004	33.713	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.034	0.029	24.230	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.011	-0.003	29.080	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.006	-0.002	30.147	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.014	-0.018	30.796	0.013	0.013	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.045	-0.059	26.425	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.020	0.009	27.955	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.067	-0.025	30.113	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.835	0.895	23.400	0.405	0.405	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.005	0.003	26.701	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.045	-0.018	28.006	0.011	0.011	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.025	-0.002	31.250	0.010	0.010	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.828	-0.924	33.086	-0.167	-0.167	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.971	0.969	36.109	0.136	0.136	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.918	-0.953	38.558	-0.152	-0.152	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.037	0.019	35.036	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.009	0.014	35.812	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.024	-0.014	37.331	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.039	-0.022	38.984	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.016	0.009	35.672	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.056	-0.067	37.518	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.967	0.993	40.274	0.151	0.151	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.008	0.017	37.979	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.001	0.001	37.741	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.973	-0.991	39.885	-0.137	-0.137	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.836	-0.925	42.858	-0.153	-0.153	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.010	0.009	38.055	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.700	-0.787	40.394	-0.174	-0.174	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.836	0.929	43.931	0.131	0.131	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.048	-0.029	46.114	0.015	0.015	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.026	-0.017	42.702	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.010	0.004	43.040	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.034	-0.022	45.246	0.010	0.010	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.930	-0.973	46.763	-0.119	-0.119	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.068	-0.025	45.027	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.058	0.030	43.087	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.082	-0.069	38.815	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.884	0.959	42.562	0.136	0.136	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.748	-0.847	38.596	-0.218	-0.218	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.050	0.042	41.659	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.007	-0.006	43.464	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.743	-0.855	46.110	-0.129	-0.129	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.752	0.840	47.852	0.128	0.128	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.027	-0.009	48.885	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	TRP	0	-0.012	-0.022	43.758	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.767	0.872	49.680	0.115	0.115	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.006	-0.001	46.915	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.028	-0.016	47.213	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.823	-0.896	46.006	-0.142	-0.142	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.027	-0.008	39.760	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.882	-0.966	41.161	-0.165	-0.165	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.049	-0.026	37.733	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.050	-0.029	34.593	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.075	-0.034	36.496	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.797	-0.870	34.148	-0.226	-0.226	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.025	-0.026	36.772	0.020	0.020	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.032	-0.024	39.692	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.050	-0.030	39.445	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.800	0.893	42.123	0.151	0.151	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.026	0.026	41.855	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.796	-0.894	42.519	-0.147	-0.147	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.796	0.911	40.593	0.152	0.152	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.012	-0.037	35.745	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.008	0.019	29.281	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.044	0.027	30.967	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.001	-0.002	32.256	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.000	0.003	34.224	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.025	0.013	26.635	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	HIS	1	0.761	0.834	26.498	0.378	0.378	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.008	0.010	30.836	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.037	0.027	28.812	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.770	-0.811	26.121	-0.432	-0.432	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.012	-0.013	28.466	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.023	-0.047	31.000	0.005	0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.006	-0.011	26.421	0.011	0.011	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.804	-0.856	26.508	-0.390	-0.390	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.018	-0.010	28.959	0.011	0.011	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.083	-0.066	31.278	0.008	0.008	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.938	0.968	22.798	0.421	0.421	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.064	-0.030	29.618	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.812	-0.885	31.370	-0.168	-0.168	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.008	0.016	33.759	0.013	0.013	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.025	-0.013	35.074	0.014	0.014	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.788	-0.894	37.213	-0.171	-0.171	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.921	0.965	39.153	0.128	0.128	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.004	0.006	35.076	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.041	0.027	35.384	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.938	-0.965	36.364	-0.151	-0.151	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.741	0.863	38.401	0.168	0.168	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.034	0.028	31.016	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.907	0.939	34.160	0.176	0.176	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.014	-0.002	35.883	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.024	-0.029	34.679	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.044	0.014	30.414	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.002	0.008	33.718	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	GLN	0	0.004	-0.009	36.957	0.008	0.008	0.000	0.000	0.000	0.000
212	A	212	MET	0	0.000	0.005	30.273	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.803	0.889	33.291	0.186	0.186	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.871	-0.935	34.451	-0.164	-0.164	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.032	-0.003	37.426	0.010	0.010	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.010	0.012	32.955	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.005	0.007	30.283	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.029	-0.026	33.401	0.020	0.020	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.001	0.001	33.652	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.927	-0.946	33.828	-0.169	-0.169	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.012	-0.038	33.009	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.068	-0.023	28.776	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.076	0.058	29.035	-0.021	-0.021	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.059	-0.019	28.603	0.019	0.019	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.808	0.897	32.020	0.192	0.192	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.047	0.012	32.397	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.022	0.007	34.981	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	PHE	0	0.008	-0.013	36.857	0.006	0.006	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.754	-0.862	41.763	-0.135	-0.135	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.055	-0.068	44.982	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.099	-0.041	47.470	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.002	-0.004	39.643	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.056	-0.026	42.913	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.016	0.006	38.663	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.049	-0.022	41.299	0.009	0.009	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.003	-0.001	40.776	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.832	-0.907	38.128	-0.176	-0.176	0.000	0.000	0.000	0.000
238	A	238	ILE	0	0.029	0.031	33.529	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	HIS	0	-0.096	-0.062	28.988	0.014	0.014	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.070	0.020	28.542	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	241	TYR	0	0.045	0.017	24.795	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.029	0.021	23.476	-0.035	-0.035	0.000	0.000	0.000	0.000
243	A	243	HIS	0	0.008	-0.014	24.202	-0.026	-0.026	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.751	-0.873	25.955	-0.322	-0.322	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.011	0.001	19.461	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.788	-0.881	21.471	-0.506	-0.506	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.017	-0.018	22.918	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.038	-0.019	21.504	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	249	TRP	0	0.007	-0.011	19.288	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.038	-0.014	21.237	0.012	0.012	0.000	0.000	0.000	0.000
251	A	251	MET	0	-0.022	-0.010	24.177	0.040	0.040	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.742	-0.848	21.701	-0.400	-0.400	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.752	0.858	18.274	0.638	0.638	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.026	0.008	23.575	0.022	0.022	0.000	0.000	0.000	0.000
255	A	255	CYS	0	-0.067	-0.032	26.729	0.031	0.031	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.894	-0.961	22.330	-0.339	-0.339	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.076	-0.038	25.046	0.016	0.016	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.043	-0.021	27.256	0.024	0.024	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.023	0.004	28.766	0.018	0.018	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.856	-0.908	29.817	-0.162	-0.162	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.803	-0.917	27.309	-0.235	-0.235	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.942	-0.958	29.831	-0.151	-0.151	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.058	-0.037	30.925	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.837	0.910	24.705	0.260	0.260	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.814	0.898	26.774	0.156	0.156	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.001	-0.006	28.328	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	PHE	0	0.009	-0.003	27.420	0.007	0.007	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.103	0.071	23.390	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.857	-0.918	24.588	-0.192	-0.192	0.000	0.000	0.000	0.000
270	A	270	MET	0	-0.071	-0.006	26.956	0.022	0.022	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.736	-0.901	23.721	-0.352	-0.352	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.015	0.017	19.843	-0.031	-0.031	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.821	0.901	23.030	0.214	0.214	0.000	0.000	0.000	0.000
274	A	274	ILE	0	-0.002	0.009	25.055	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.006	-0.024	19.895	-0.028	-0.028	0.000	0.000	0.000	0.000
276	A	276	HIS	0	-0.043	-0.030	19.821	-0.030	-0.030	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.016	-0.007	22.562	0.011	0.011	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.019	-0.006	21.452	0.007	0.007	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.030	-0.022	16.903	-0.051	-0.051	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.991	-0.981	20.708	-0.237	-0.237	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.035	-0.017	23.652	0.015	0.015	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.025	-0.009	23.699	0.012	0.012	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.011	0.013	16.682	-0.041	-0.041	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.791	-0.870	20.817	-0.220	-0.220	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.877	-0.924	20.342	-0.388	-0.388	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.010	0.026	16.219	-0.013	-0.013	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.014	0.009	15.485	-0.123	-0.123	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.004	-0.008	17.764	0.044	0.044	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.007	-0.013	20.241	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	290	ASN	0	-0.027	-0.024	23.991	-0.041	-0.041	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.925	-0.983	25.982	-0.278	-0.278	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.781	0.870	29.104	0.212	0.212	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.736	-0.864	32.355	-0.186	-0.186	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.753	0.869	35.899	0.183	0.183	0.000	0.000	0.000	0.000
295	A	295	ASN	0	-0.094	-0.052	37.369	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.915	-0.942	35.366	-0.159	-0.159	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.003	-0.014	28.979	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.763	-0.836	29.060	-0.300	-0.300	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.846	0.883	25.874	0.224	0.224	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.047	-0.043	24.741	-0.022	-0.022	0.000	0.000	0.000	0.000
301	A	301	ARG	1	0.812	0.900	19.850	0.398	0.398	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.005	-0.004	22.162	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	303	TRP	0	0.009	-0.013	19.809	-0.028	-0.028	0.000	0.000	0.000	0.000
304	A	304	TRP	0	-0.032	-0.023	19.269	-0.094	-0.094	0.000	0.000	0.000	0.000
305	A	305	VAL	0	0.020	0.029	20.416	-0.048	-0.048	0.000	0.000	0.000	0.000
306	A	306	GLN	0	-0.013	-0.013	16.450	-0.060	-0.060	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.017	-0.005	15.693	-0.103	-0.103	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.754	-0.864	16.179	-0.786	-0.786	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.028	0.023	17.369	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	310	VAL	0	-0.030	-0.005	11.129	-0.039	-0.039	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.007	0.000	13.400	-0.091	-0.091	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.028	0.017	15.143	0.037	0.037	0.000	0.000	0.000	0.000
313	A	313	PHE	0	0.025	0.001	14.413	0.060	0.060	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.001	0.001	9.832	0.014	0.014	0.000	0.000	0.000	0.000
315	A	315	ASN	0	-0.038	-0.033	12.872	0.056	0.056	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.036	0.020	16.087	0.070	0.070	0.000	0.000	0.000	0.000
317	A	317	TYR	0	-0.023	0.007	9.673	0.024	0.024	0.000	0.000	0.000	0.000
318	A	318	GLN	0	0.004	-0.006	12.101	0.085	0.085	0.000	0.000	0.000	0.000
319	A	319	HIS	0	-0.075	-0.031	14.869	0.061	0.061	0.000	0.000	0.000	0.000
320	A	320	SER	0	-0.059	-0.059	17.249	0.058	0.058	0.000	0.000	0.000	0.000
321	A	321	GLY	0	-0.031	-0.008	14.661	0.056	0.056	0.000	0.000	0.000	0.000
322	A	322	ASP	-1	-0.828	-0.906	14.734	-0.322	-0.322	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.909	-0.971	10.733	-0.304	-0.304	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.855	0.929	11.426	0.214	0.214	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.014	0.015	13.705	-0.047	-0.047	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.000	0.003	6.559	-0.141	-0.141	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.901	-0.962	9.347	-0.901	-0.901	0.000	0.000	0.000	0.000
328	A	328	SER	0	-0.054	-0.026	10.435	-0.048	-0.048	0.000	0.000	0.000	0.000
329	A	329	ALA	0	-0.001	0.002	10.429	-0.016	-0.016	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.803	0.873	3.487	3.420	3.708	0.011	-0.054	-0.246	0.000
331	A	331	SER	0	-0.063	-0.026	8.802	0.071	0.071	0.000	0.000	0.000	0.000
332	A	332	VAL	0	0.022	0.024	11.741	0.069	0.069	0.000	0.000	0.000	0.000
333	A	333	TRP	0	0.001	-0.024	6.239	0.297	0.297	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.819	-0.905	7.034	-2.049	-2.049	0.000	0.000	0.000	0.000
335	A	335	ASN	0	0.012	-0.001	10.351	0.200	0.200	0.000	0.000	0.000	0.000
336	A	336	ILE	0	0.002	0.003	12.474	0.089	0.089	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.773	0.878	6.277	2.399	2.399	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.900	-0.913	12.248	-0.281	-0.281	0.000	0.000	0.000	0.000
339	A	339	TYR	0	-0.086	-0.079	14.771	0.081	0.081	0.000	0.000	0.000	0.000
340	A	340	ILE	0	-0.023	0.005	16.569	0.047	0.047	0.000	0.000	0.000	0.000
341	A	341	ILE	0	-0.014	0.007	12.423	0.052	0.052	0.000	0.000	0.000	0.000
342	A	342	ASP	-1	-0.759	-0.855	16.505	-0.339	-0.339	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.774	0.862	15.481	0.588	0.588	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.769	0.872	19.028	0.372	0.372	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.936	-0.963	22.169	-0.266	-0.266	0.000	0.000	0.000	0.000
346	A	346	GLY	0	0.015	-0.016	22.751	0.025	0.025	0.000	0.000	0.000	0.000
347	A	347	GLY	0	-0.003	0.022	22.398	0.010	0.010	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.788	-0.866	19.089	-0.658	-0.658	0.000	0.000	0.000	0.000
349	A	349	TRP	0	-0.033	-0.040	14.268	-0.044	-0.044	0.000	0.000	0.000	0.000
350	A	350	TYR	0	-0.019	-0.025	19.813	0.068	0.068	0.000	0.000	0.000	0.000
351	A	351	SER	0	0.008	0.007	22.109	-0.041	-0.041	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.785	-0.880	24.262	-0.339	-0.339	0.000	0.000	0.000	0.000
353	A	353	VAL	0	0.002	0.009	21.326	0.016	0.016	0.000	0.000	0.000	0.000
354	A	354	THR	0	0.050	0.029	24.179	-0.016	-0.016	0.000	0.000	0.000	0.000
355	A	355	PHE	0	0.023	0.006	23.928	-0.024	-0.024	0.000	0.000	0.000	0.000
356	A	356	ASP	-1	-0.933	-0.972	23.468	-0.232	-0.232	0.000	0.000	0.000	0.000
357	A	357	HIS	1	0.795	0.896	19.936	0.356	0.356	0.000	0.000	0.000	0.000
358	A	358	THR	0	0.002	0.000	22.940	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	PRO	0	-0.029	-0.021	23.118	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	HIS	0	-0.050	-0.035	25.615	0.034	0.034	0.000	0.000	0.000	0.000
361	A	361	ASP	-1	-0.890	-0.961	28.787	-0.229	-0.229	0.000	0.000	0.000	0.000
362	A	362	TYR	0	-0.042	-0.019	30.375	0.006	0.006	0.000	0.000	0.000	0.000
363	A	363	LYS	1	0.807	0.904	28.730	0.306	0.306	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.913	-0.968	29.124	-0.308	-0.308	0.000	0.000	0.000	0.000
365	A	365	THR	0	-0.051	-0.037	24.218	-0.032	-0.032	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.014	-0.009	25.536	-0.040	-0.040	0.000	0.000	0.000	0.000
367	A	367	GLY	0	0.066	0.037	28.076	0.027	0.027	0.000	0.000	0.000	0.000
368	A	368	PRO	0	0.003	-0.007	30.590	-0.018	-0.018	0.000	0.000	0.000	0.000
369	A	369	TRP	0	0.078	0.024	29.969	-0.015	-0.015	0.000	0.000	0.000	0.000
370	A	370	LYS	1	0.762	0.881	22.622	0.475	0.475	0.000	0.000	0.000	0.000
371	A	371	CYS	0	-0.014	-0.007	25.452	0.026	0.026	0.000	0.000	0.000	0.000
372	A	372	PRO	0	0.037	0.037	21.650	-0.024	-0.024	0.000	0.000	0.000	0.000
373	A	373	TYR	0	-0.073	-0.061	20.816	-0.068	-0.068	0.000	0.000	0.000	0.000
374	A	374	HIS	1	0.854	0.921	20.844	0.529	0.529	0.000	0.000	0.000	0.000
375	A	375	ASN	0	0.058	0.017	16.896	-0.024	-0.024	0.000	0.000	0.000	0.000
376	A	376	GLY	0	0.052	0.022	16.070	-0.144	-0.144	0.000	0.000	0.000	0.000
377	A	377	ARG	1	0.786	0.864	16.804	0.525	0.525	0.000	0.000	0.000	0.000
378	A	378	MET	0	-0.005	0.019	11.942	-0.035	-0.035	0.000	0.000	0.000	0.000
379	A	379	CYS	0	-0.046	-0.030	12.267	-0.210	-0.210	0.000	0.000	0.000	0.000
380	A	380	MET	0	-0.030	-0.008	12.744	-0.103	-0.103	0.000	0.000	0.000	0.000
381	A	381	GLU	-1	-0.749	-0.819	14.659	-0.775	-0.775	0.000	0.000	0.000	0.000
382	A	382	VAL	0	0.011	0.004	8.221	-0.012	-0.012	0.000	0.000	0.000	0.000
383	A	383	ILE	0	-0.051	-0.029	10.035	-0.106	-0.106	0.000	0.000	0.000	0.000
384	A	384	THR	0	-0.080	-0.051	11.163	0.149	0.149	0.000	0.000	0.000	0.000
385	A	385	ARG	1	0.767	0.873	11.799	1.006	1.006	0.000	0.000	0.000	0.000
386	A	386	GLY	0	-0.015	0.008	9.257	0.076	0.076	0.000	0.000	0.000	0.000
387	A	387	VAL	0	-0.013	-0.010	7.037	0.219	0.219	0.000	0.000	0.000	0.000
388	A	388	ASP	-1	-0.809	-0.916	2.493	-14.409	-11.264	2.814	-2.574	-3.386	-0.032
389	A	389	ILE	0	-0.035	-0.019	2.611	-4.127	-0.547	2.521	-1.828	-4.273	-0.018

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