FMO DATABASE

FMODB ID: L77Z9

Calculation Name: 3MOI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MOI

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptHSide
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	387
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6566045.741627
FMO2-HF: Nuclear repulsion	6413495.960159
FMO2-HF: Total energy	-152549.781468
FMO2-MP2: Total energy	-152984.562188

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.
-1.738	1.091	0.067	-0.924	-1.972	-0.001

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 : 0.001 / q_NPA : -0.014

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	0.011	0.012	3.593	0.021	1.736	-0.002	-0.705	-1.007	0.000
4	A	4	ARG	1	0.802	0.859	6.197	-0.112	-0.112	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.042	0.014	8.305	0.108	0.108	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.068	0.027	12.122	0.011	0.011	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.064	-0.031	15.820	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	8	CYS	0	0.025	-0.001	18.073	0.014	0.014	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.002	0.012	20.985	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.008	-0.008	21.671	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.009	0.008	24.608	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.018	-0.024	25.274	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.007	-0.005	22.319	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.083	0.043	20.557	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.021	-0.015	20.508	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.035	-0.024	22.448	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.063	-0.028	21.200	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.006	0.013	13.511	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.032	0.016	16.759	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.010	0.008	17.010	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.000	-0.015	15.973	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.009	-0.006	12.236	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.814	0.913	12.610	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.066	-0.057	13.103	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	HIS	0	0.005	0.029	7.532	0.016	0.016	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.036	0.018	8.116	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.781	-0.884	4.291	-0.594	-0.190	-0.001	-0.039	-0.363	0.000
28	A	28	ALA	0	-0.025	-0.011	5.644	-0.621	-0.621	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.007	0.001	8.443	0.178	0.178	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.008	0.007	10.580	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.002	0.004	12.715	0.019	0.019	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.048	0.019	14.808	0.021	0.021	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.033	-0.018	18.050	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.027	0.012	20.700	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.766	-0.901	23.602	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.022	0.009	26.594	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.068	-0.024	29.961	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.807	-0.898	30.417	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.797	-0.871	31.375	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.042	-0.033	27.447	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.820	0.909	26.518	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.795	-0.891	26.377	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.724	0.835	27.560	0.013	0.013	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.011	-0.013	20.013	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.063	0.026	23.008	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.890	0.934	23.234	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.896	-0.923	22.853	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.037	-0.032	18.054	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.024	0.018	18.843	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.056	-0.021	17.169	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.022	-0.001	18.868	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.027	-0.021	21.261	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.021	-0.001	20.745	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.022	-0.003	25.564	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.034	-0.060	26.776	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.058	0.002	19.818	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.010	0.008	22.567	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.782	-0.864	23.716	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.028	-0.010	18.849	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.069	-0.017	18.493	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.063	-0.014	19.434	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.041	-0.015	21.025	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.048	-0.015	15.335	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.010	0.014	12.446	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.041	-0.020	11.610	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.766	-0.847	7.497	0.236	0.236	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.019	0.004	9.854	0.035	0.035	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.008	0.001	11.685	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.050	-0.024	14.611	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.001	-0.008	15.986	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.022	-0.015	19.554	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.044	-0.029	22.033	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.018	-0.005	25.153	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	HIS	0	0.050	0.008	27.089	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.008	0.008	28.154	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.019	0.004	27.438	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	HIS	1	0.797	0.915	24.374	0.041	0.041	0.000	0.000	0.000	0.000
78	A	78	CYS	0	0.018	0.019	24.281	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.930	-0.975	25.325	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.072	0.046	22.435	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.026	0.009	20.241	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.043	-0.010	21.010	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.028	0.012	22.801	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.016	-0.024	17.512	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.025	-0.029	18.277	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.961	-0.979	19.325	0.009	0.009	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.070	-0.034	18.532	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.010	0.014	16.462	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.062	-0.022	13.422	0.031	0.031	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.065	0.041	9.739	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.011	-0.012	12.639	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.018	0.009	11.148	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.044	0.005	15.113	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.862	-0.925	18.947	-0.075	-0.075	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.858	0.964	21.400	0.061	0.061	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.018	-0.035	24.305	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.029	0.028	22.477	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.033	-0.002	25.041	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.024	0.007	28.437	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.031	0.025	31.285	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.883	0.922	31.100	0.021	0.021	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.826	-0.909	31.120	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.917	-0.978	29.099	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.021	-0.027	26.885	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.774	-0.862	26.612	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.963	0.975	27.566	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.053	-0.009	23.251	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.006	0.005	22.854	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.884	-0.922	23.100	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.050	-0.027	23.224	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.016	0.010	17.584	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.825	-0.888	19.175	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.829	0.906	20.876	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.004	0.000	18.846	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.034	0.000	17.466	0.011	0.011	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.066	-0.016	14.116	0.022	0.022	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.016	0.007	10.363	-0.063	-0.063	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.030	-0.023	13.373	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.019	0.015	12.418	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.009	0.000	15.436	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.027	-0.022	17.764	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.063	-0.002	17.909	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.045	-0.023	18.947	0.012	0.012	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.716	0.811	20.695	0.052	0.052	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.019	-0.010	21.265	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.000	-0.011	15.442	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.760	-0.828	18.239	-0.071	-0.071	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.083	0.040	17.988	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.004	0.027	20.174	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.010	0.002	22.445	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.921	0.955	13.158	0.167	0.167	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.028	-0.037	20.748	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.002	-0.003	22.928	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.874	0.933	20.609	0.075	0.075	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.057	-0.028	21.320	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.016	-0.013	23.172	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.050	0.028	26.855	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.045	-0.031	20.910	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.887	-0.907	25.795	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.032	0.025	27.055	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.094	-0.076	30.662	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.026	-0.030	31.672	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.041	0.047	33.570	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.876	0.911	33.427	0.025	0.025	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.017	-0.018	31.122	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.005	0.016	34.385	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	MET	0	-0.051	-0.037	36.801	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.020	0.019	30.392	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.017	-0.013	35.097	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.017	0.007	32.432	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.014	-0.011	34.571	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.026	0.014	31.893	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.035	-0.007	35.523	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	THR	0	0.028	-0.005	34.184	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.760	-0.869	35.996	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.041	0.025	31.717	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.038	-0.008	36.199	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.079	-0.068	39.041	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.847	0.919	31.356	0.025	0.025	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.003	-0.017	36.195	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.723	0.866	32.891	0.021	0.021	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.981	0.993	32.150	0.021	0.021	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.029	0.013	38.166	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.826	-0.931	36.251	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.767	-0.866	33.744	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.073	-0.041	36.920	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.748	-0.834	39.322	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.022	-0.008	38.306	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.087	-0.055	37.920	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.845	0.910	37.217	0.014	0.014	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.005	0.009	33.863	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.002	0.003	33.756	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.061	0.027	36.065	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.056	-0.031	34.500	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.034	0.012	33.786	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.054	0.028	31.415	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.084	-0.053	29.726	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.059	-0.018	29.786	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.068	0.031	30.070	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.025	0.020	27.161	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	HIS	0	0.042	0.038	24.071	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.012	-0.006	26.888	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.032	0.016	28.292	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.778	-0.876	23.336	-0.061	-0.061	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.012	-0.025	24.648	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.022	0.001	25.897	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.870	0.939	25.358	0.048	0.048	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.039	-0.017	21.154	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.038	-0.021	23.756	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.006	-0.023	26.132	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.042	-0.015	25.312	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.005	0.003	26.180	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.910	0.969	29.143	0.030	0.030	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.021	-0.012	30.244	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.000	-0.018	32.864	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.041	0.037	36.052	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.003	0.001	36.101	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.908	0.981	38.985	0.017	0.017	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.000	-0.011	39.516	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.018	0.002	41.639	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.016	-0.026	40.109	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.046	0.026	42.864	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.887	0.916	43.193	0.014	0.014	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.033	-0.027	45.206	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.780	-0.853	45.704	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.003	-0.005	46.730	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.937	0.961	48.098	0.009	0.009	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.783	0.869	40.505	0.014	0.014	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.021	0.041	43.749	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.020	-0.027	39.074	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.790	-0.860	39.040	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.014	0.001	39.112	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ASN	0	-0.043	-0.021	39.861	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	CYS	0	-0.050	-0.025	38.108	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.003	0.019	39.688	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.035	-0.003	37.571	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	MET	0	0.005	0.014	39.003	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.008	-0.018	32.918	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	THR	0	0.027	-0.001	36.911	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.027	-0.022	31.981	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.896	-0.950	31.571	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.869	-0.937	34.671	-0.028	-0.028	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.001	0.008	36.456	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.021	0.032	35.143	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	CYS	0	-0.062	-0.023	36.995	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.018	0.015	33.808	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.000	0.010	35.837	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.024	-0.001	32.431	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.003	-0.004	36.258	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	TYR	0	0.004	-0.020	33.352	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.012	-0.014	37.441	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.066	0.037	38.381	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.026	-0.030	39.018	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.775	-0.910	40.955	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	235	HIS	0	-0.034	0.001	41.984	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.002	-0.003	40.945	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.792	-0.887	37.782	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.024	0.014	36.476	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.761	-0.892	33.683	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.947	-0.968	36.247	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	241	MET	0	-0.047	-0.026	38.389	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	HIS	0	-0.039	-0.034	30.544	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.005	-0.007	33.372	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	TRP	0	0.008	0.023	35.844	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.016	0.029	29.223	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.016	-0.002	30.749	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.835	-0.901	27.281	-0.040	-0.040	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.004	-0.003	25.516	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.048	0.026	25.445	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.848	0.925	25.170	0.023	0.023	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.044	0.018	29.606	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.765	0.864	33.177	0.017	0.017	0.000	0.000	0.000	0.000
253	A	253	GLN	0	-0.015	-0.007	35.514	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.045	0.020	39.116	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.058	-0.054	40.809	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	HIS	0	0.091	0.058	42.356	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.029	-0.010	43.936	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.033	0.008	41.753	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.027	-0.001	39.392	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.943	0.969	41.260	0.011	0.011	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.849	0.930	44.569	0.007	0.007	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.023	-0.016	40.966	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.008	0.004	40.936	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.879	0.953	44.841	0.007	0.007	0.000	0.000	0.000	0.000
265	A	265	GLN	0	-0.025	-0.031	48.054	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.041	0.016	44.038	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.896	-0.936	46.979	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	GLY	0	-0.013	-0.013	46.936	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.861	-0.942	43.065	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.759	-0.873	40.681	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.008	0.001	38.968	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.751	-0.836	38.010	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.012	0.034	38.462	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.786	0.879	32.736	0.022	0.022	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.781	0.833	33.606	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.037	-0.030	33.743	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.907	0.952	34.422	0.014	0.014	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.041	-0.040	30.281	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.051	0.036	29.287	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.020	0.008	24.923	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.017	0.009	28.339	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.017	0.023	30.152	0.003	0.003	0.000	0.000	0.000	0.000
283	A	283	PRO	0	-0.018	-0.026	31.532	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	ILE	0	-0.043	-0.029	28.517	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	SER	0	0.025	0.033	27.280	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.959	0.978	28.238	0.015	0.015	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.029	-0.018	24.700	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	MET	0	-0.064	-0.007	20.352	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.699	-0.846	21.923	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	SER	0	0.020	0.027	24.399	0.005	0.005	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.039	-0.047	25.089	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	292	ASN	0	0.052	0.016	17.522	-0.018	-0.018	0.000	0.000	0.000	0.000
293	A	293	THR	0	-0.035	-0.020	21.371	0.007	0.007	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.937	-0.959	23.880	0.011	0.011	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.768	0.905	20.466	0.043	0.043	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.881	0.916	25.386	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	GLN	0	0.011	-0.009	21.271	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	298	PRO	0	-0.089	-0.019	21.906	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	HIS	1	0.850	0.910	25.124	0.026	0.026	0.000	0.000	0.000	0.000
300	A	300	PHE	0	0.023	-0.007	27.283	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.007	0.014	29.247	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.043	-0.008	31.754	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	MET	0	0.008	-0.019	27.137	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.019	-0.008	32.344	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	VAL	0	0.004	-0.004	30.252	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	THR	0	0.039	0.014	33.757	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	CYS	0	-0.090	-0.042	33.471	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.867	-0.919	36.208	-0.022	-0.022	0.000	0.000	0.000	0.000
309	A	309	HIS	0	-0.015	-0.007	36.633	0.002	0.002	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.020	-0.014	34.977	0.001	0.001	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.864	-0.904	36.200	-0.019	-0.019	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.048	-0.031	29.664	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.894	0.942	32.254	0.016	0.016	0.000	0.000	0.000	0.000
314	A	314	ALA	0	-0.014	0.012	28.254	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	SER	0	-0.031	-0.059	28.857	0.002	0.002	0.000	0.000	0.000	0.000
316	A	316	PRO	0	0.015	-0.012	28.306	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.759	-0.871	26.725	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	318	GLY	0	-0.008	0.001	25.465	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	VAL	0	-0.050	-0.015	26.324	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.013	-0.005	28.827	0.002	0.002	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.012	-0.023	31.114	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	322	TYR	0	-0.024	-0.028	33.751	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.052	0.022	37.499	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.863	-0.936	38.515	-0.013	-0.013	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.994	-0.987	40.207	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	326	GLY	0	-0.037	-0.009	41.137	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.083	-0.045	36.281	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.991	1.005	30.743	0.018	0.018	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.876	-0.907	29.908	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.050	-0.014	25.616	0.002	0.002	0.000	0.000	0.000	0.000
331	A	331	PRO	0	0.027	0.013	24.091	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	332	ALA	0	0.019	-0.003	21.814	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	333	ILE	0	-0.059	-0.025	16.827	0.004	0.004	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.014	0.000	15.236	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.035	0.029	13.691	-0.014	-0.014	0.000	0.000	0.000	0.000
336	A	336	ARG	1	0.798	0.884	5.946	-0.492	-0.492	0.000	0.000	0.000	0.000
337	A	337	GLY	0	0.020	0.012	11.518	0.042	0.042	0.000	0.000	0.000	0.000
338	A	338	PRO	0	-0.044	-0.017	13.022	0.022	0.022	0.000	0.000	0.000	0.000
339	A	339	PHE	0	-0.004	0.003	15.630	-0.024	-0.024	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.015	-0.038	17.332	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	341	GLN	0	0.052	0.011	16.209	-0.015	-0.015	0.000	0.000	0.000	0.000
342	A	342	GLY	0	0.019	0.006	12.800	-0.032	-0.032	0.000	0.000	0.000	0.000
343	A	343	ASP	-1	-0.801	-0.894	11.728	-0.230	-0.230	0.000	0.000	0.000	0.000
344	A	344	THR	0	-0.025	-0.019	12.590	-0.014	-0.014	0.000	0.000	0.000	0.000
345	A	345	ILE	0	-0.048	-0.021	7.820	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.813	-0.901	7.919	-0.576	-0.576	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.754	-0.850	8.401	-0.202	-0.202	0.000	0.000	0.000	0.000
348	A	348	LEU	0	0.029	0.002	8.537	0.017	0.017	0.000	0.000	0.000	0.000
349	A	349	ARG	1	0.717	0.845	2.999	0.850	1.403	0.069	-0.152	-0.471	-0.001
350	A	350	ASP	-1	-0.830	-0.912	5.275	-0.491	-0.491	0.000	0.000	0.000	0.000
351	A	351	ALA	0	0.003	0.012	7.360	0.094	0.094	0.000	0.000	0.000	0.000
352	A	352	ILE	0	-0.068	-0.047	5.718	0.097	0.097	0.000	0.000	0.000	0.000
353	A	353	ALA	0	-0.067	-0.036	3.798	0.059	0.216	0.001	-0.028	-0.131	0.000
354	A	354	GLY	0	-0.018	0.003	5.531	-0.170	-0.170	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.075	-0.028	6.805	-0.032	-0.032	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.008	-0.024	9.465	0.048	0.048	0.000	0.000	0.000	0.000
357	A	357	PRO	0	-0.016	0.002	11.241	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	358	ALA	0	0.026	0.015	13.190	-0.016	-0.016	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.033	-0.008	14.234	0.015	0.015	0.000	0.000	0.000	0.000
360	A	360	ARG	1	0.829	0.896	16.531	0.130	0.130	0.000	0.000	0.000	0.000
361	A	361	ASP	-1	-0.739	-0.874	17.709	-0.050	-0.050	0.000	0.000	0.000	0.000
362	A	362	ALA	0	0.011	0.001	18.600	0.001	0.001	0.000	0.000	0.000	0.000
363	A	363	ARG	1	0.809	0.855	21.400	0.029	0.029	0.000	0.000	0.000	0.000
364	A	364	TRP	0	-0.016	-0.001	21.345	0.001	0.001	0.000	0.000	0.000	0.000
365	A	365	GLY	0	0.045	0.007	22.553	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	LYS	1	0.769	0.869	24.062	0.026	0.026	0.000	0.000	0.000	0.000
367	A	367	ASP	-1	-0.760	-0.846	26.620	-0.035	-0.035	0.000	0.000	0.000	0.000
368	A	368	THR	0	0.038	0.005	25.663	0.002	0.002	0.000	0.000	0.000	0.000
369	A	369	LEU	0	-0.048	0.000	28.147	0.002	0.002	0.000	0.000	0.000	0.000
370	A	370	GLU	-1	-0.861	-0.933	30.040	-0.024	-0.024	0.000	0.000	0.000	0.000
371	A	371	VAL	0	0.006	0.008	31.117	0.002	0.002	0.000	0.000	0.000	0.000
372	A	372	CYS	0	-0.054	-0.033	30.839	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	LEU	0	-0.018	-0.015	33.792	0.002	0.002	0.000	0.000	0.000	0.000
374	A	374	ALA	0	0.052	0.038	35.974	0.002	0.002	0.000	0.000	0.000	0.000
375	A	375	VAL	0	-0.020	-0.012	35.998	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.036	-0.019	37.410	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.902	-0.955	40.228	-0.016	-0.016	0.000	0.000	0.000	0.000
378	A	378	SER	0	0.001	-0.014	41.487	0.001	0.001	0.000	0.000	0.000	0.000
379	A	379	SER	0	-0.028	-0.004	42.653	0.001	0.001	0.000	0.000	0.000	0.000
380	A	380	ALA	0	-0.062	-0.018	44.361	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	THR	0	-0.021	-0.023	45.692	0.001	0.001	0.000	0.000	0.000	0.000
382	A	382	GLY	0	-0.022	-0.002	47.159	0.001	0.001	0.000	0.000	0.000	0.000
383	A	383	ARG	1	0.906	0.960	46.654	0.015	0.015	0.000	0.000	0.000	0.000
384	A	384	GLN	0	-0.086	-0.049	42.331	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	VAL	0	-0.005	0.001	40.076	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	GLU	-1	-0.827	-0.907	40.287	-0.020	-0.020	0.000	0.000	0.000	0.000
387	A	387	ARG	1	0.777	0.870	30.596	0.030	0.030	0.000	0.000	0.000	0.000

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