FMO DATABASE

FMODB ID: 9GGY2

Calculation Name: 7RBS-G-Xray89

Preferred Name:

Target Type:

Ligand Name: zinc ion

ligand 3-letter code: ZN

PDB ID: 7RBS

Chain ID: G

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-10-07

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	324
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4546395.347581
FMO2-HF: Nuclear repulsion	4419229.401701
FMO2-HF: Total energy	-127165.945881
FMO2-MP2: Total energy	-127529.107445

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(G:2:VAL )

Summations of interaction energy for fragment #1(G:2:VAL )

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.
-5.918	-1.031	2.875	-3.748	-4.014	-0.022

Interaction energy analysis for fragmet #1(G:2:VAL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.015

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	G	4	THR	0	-0.006	-0.006	3.502	-1.037	0.894	0.012	-0.791	-1.152	0.002
4	G	5	ILE	0	-0.013	0.008	5.589	0.176	0.176	0.000	0.000	0.000	0.000
5	G	6	LYS	1	0.943	0.973	9.433	0.629	0.629	0.000	0.000	0.000	0.000
6	G	7	VAL	0	-0.009	0.003	12.295	0.077	0.077	0.000	0.000	0.000	0.000
7	G	8	PHE	0	0.015	0.012	14.857	-0.035	-0.035	0.000	0.000	0.000	0.000
8	G	9	THR	0	0.021	0.020	16.636	0.017	0.017	0.000	0.000	0.000	0.000
9	G	10	THR	0	0.008	-0.006	19.284	0.004	0.004	0.000	0.000	0.000	0.000
10	G	11	VAL	0	0.040	0.016	23.105	0.004	0.004	0.000	0.000	0.000	0.000
11	G	12	ASP	-1	-0.731	-0.843	26.226	-0.138	-0.138	0.000	0.000	0.000	0.000
12	G	13	ASN	0	-0.088	-0.047	26.013	-0.002	-0.002	0.000	0.000	0.000	0.000
13	G	14	ILE	0	-0.031	0.003	27.094	0.004	0.004	0.000	0.000	0.000	0.000
14	G	15	ASN	0	-0.044	-0.038	26.432	-0.011	-0.011	0.000	0.000	0.000	0.000
15	G	16	LEU	0	-0.027	-0.004	21.740	-0.006	-0.006	0.000	0.000	0.000	0.000
16	G	17	HIS	1	0.817	0.893	19.698	0.235	0.235	0.000	0.000	0.000	0.000
17	G	18	THR	0	0.006	-0.006	14.678	0.004	0.004	0.000	0.000	0.000	0.000
18	G	19	GLN	0	-0.020	0.014	13.075	-0.044	-0.044	0.000	0.000	0.000	0.000
19	G	20	VAL	0	-0.019	-0.015	7.309	0.010	0.010	0.000	0.000	0.000	0.000
20	G	21	VAL	0	0.000	0.014	8.481	-0.017	-0.017	0.000	0.000	0.000	0.000
21	G	22	ASP	-1	-0.754	-0.858	3.269	-3.674	-1.978	0.145	-0.798	-1.043	-0.006
22	G	23	MET	0	-0.007	-0.012	4.860	0.481	0.481	0.000	0.000	0.000	0.000
23	G	24	SER	0	-0.108	-0.070	4.264	0.326	0.462	-0.001	-0.014	-0.121	0.000
24	G	25	MET	0	0.010	0.018	6.549	0.064	0.064	0.000	0.000	0.000	0.000
25	G	26	THR	0	-0.040	-0.044	8.946	-0.054	-0.054	0.000	0.000	0.000	0.000
26	G	27	TYR	0	0.075	0.019	12.077	-0.082	-0.082	0.000	0.000	0.000	0.000
27	G	28	GLY	0	0.025	0.006	13.872	-0.034	-0.034	0.000	0.000	0.000	0.000
28	G	29	GLN	0	-0.082	-0.036	11.394	0.002	0.002	0.000	0.000	0.000	0.000
29	G	30	GLN	0	-0.023	0.001	8.799	-0.202	-0.202	0.000	0.000	0.000	0.000
30	G	31	PHE	0	0.008	-0.009	12.796	-0.025	-0.025	0.000	0.000	0.000	0.000
31	G	32	GLY	0	0.026	0.035	16.134	0.021	0.021	0.000	0.000	0.000	0.000
32	G	33	PRO	0	-0.047	-0.044	18.533	-0.007	-0.007	0.000	0.000	0.000	0.000
33	G	34	THR	0	0.015	0.011	16.928	-0.028	-0.028	0.000	0.000	0.000	0.000
34	G	35	TYR	0	-0.028	-0.016	19.881	0.020	0.020	0.000	0.000	0.000	0.000
35	G	36	LEU	0	0.010	0.005	19.220	-0.017	-0.017	0.000	0.000	0.000	0.000
36	G	37	ASP	-1	-0.887	-0.941	22.256	-0.091	-0.091	0.000	0.000	0.000	0.000
37	G	38	GLY	0	0.050	0.017	25.783	0.013	0.013	0.000	0.000	0.000	0.000
38	G	39	ALA	0	-0.064	-0.024	23.727	0.008	0.008	0.000	0.000	0.000	0.000
39	G	40	ASP	-1	-0.820	-0.883	22.086	-0.073	-0.073	0.000	0.000	0.000	0.000
40	G	41	VAL	0	-0.004	-0.009	17.933	0.019	0.019	0.000	0.000	0.000	0.000
41	G	42	THR	0	0.029	0.001	17.333	-0.015	-0.015	0.000	0.000	0.000	0.000
42	G	43	LYS	1	0.915	0.948	16.813	-0.010	-0.010	0.000	0.000	0.000	0.000
43	G	44	ILE	0	0.001	0.009	15.610	0.043	0.043	0.000	0.000	0.000	0.000
44	G	45	LYS	1	0.844	0.918	9.558	-0.428	-0.428	0.000	0.000	0.000	0.000
45	G	46	PRO	0	-0.002	0.010	9.361	0.040	0.040	0.000	0.000	0.000	0.000
46	G	47	HIS	0	0.015	0.020	10.981	0.073	0.073	0.000	0.000	0.000	0.000
47	G	48	ASN	0	0.070	0.003	10.898	-0.166	-0.166	0.000	0.000	0.000	0.000
48	G	49	SER	0	-0.032	-0.012	13.260	-0.039	-0.039	0.000	0.000	0.000	0.000
49	G	50	HIS	0	0.013	0.008	13.925	-0.005	-0.005	0.000	0.000	0.000	0.000
50	G	51	GLU	-1	-0.830	-0.911	12.239	-0.615	-0.615	0.000	0.000	0.000	0.000
51	G	52	GLY	0	-0.011	0.002	14.910	0.044	0.044	0.000	0.000	0.000	0.000
52	G	53	LYS	1	0.868	0.946	17.071	0.184	0.184	0.000	0.000	0.000	0.000
53	G	54	THR	0	0.038	0.014	18.090	-0.041	-0.041	0.000	0.000	0.000	0.000
54	G	55	PHE	0	-0.062	-0.033	16.154	0.029	0.029	0.000	0.000	0.000	0.000
55	G	56	TYR	0	0.039	0.012	20.061	-0.014	-0.014	0.000	0.000	0.000	0.000
56	G	57	VAL	0	0.015	-0.002	18.618	-0.003	-0.003	0.000	0.000	0.000	0.000
57	G	58	LEU	0	-0.008	-0.005	21.885	0.011	0.011	0.000	0.000	0.000	0.000
58	G	59	PRO	0	0.027	0.012	23.480	-0.016	-0.016	0.000	0.000	0.000	0.000
59	G	60	ASN	0	-0.042	-0.025	22.099	0.022	0.022	0.000	0.000	0.000	0.000
60	G	61	ASP	-1	-0.789	-0.903	22.655	-0.226	-0.226	0.000	0.000	0.000	0.000
61	G	62	ASP	-1	-0.821	-0.904	24.910	-0.134	-0.134	0.000	0.000	0.000	0.000
62	G	63	THR	0	-0.037	-0.011	24.492	0.009	0.009	0.000	0.000	0.000	0.000
63	G	64	LEU	0	-0.004	0.008	21.721	0.011	0.011	0.000	0.000	0.000	0.000
64	G	65	ARG	1	0.805	0.878	26.284	0.147	0.147	0.000	0.000	0.000	0.000
65	G	66	VAL	0	0.017	0.019	29.494	0.010	0.010	0.000	0.000	0.000	0.000
66	G	67	GLU	-1	-0.783	-0.881	26.117	-0.182	-0.182	0.000	0.000	0.000	0.000
67	G	68	ALA	0	-0.013	-0.011	28.878	0.007	0.007	0.000	0.000	0.000	0.000
68	G	69	PHE	0	-0.030	-0.011	30.647	0.009	0.009	0.000	0.000	0.000	0.000
69	G	70	GLU	-1	-0.877	-0.943	33.710	-0.088	-0.088	0.000	0.000	0.000	0.000
70	G	71	TYR	0	-0.062	-0.047	32.046	0.005	0.005	0.000	0.000	0.000	0.000
71	G	72	TYR	0	-0.046	-0.057	29.431	0.009	0.009	0.000	0.000	0.000	0.000
72	G	73	HIS	0	-0.052	-0.006	35.484	0.010	0.010	0.000	0.000	0.000	0.000
73	G	74	THR	0	0.026	-0.005	34.753	0.006	0.006	0.000	0.000	0.000	0.000
74	G	75	THR	0	0.028	0.011	34.664	-0.005	-0.005	0.000	0.000	0.000	0.000
75	G	76	ASP	-1	-0.791	-0.840	33.944	-0.063	-0.063	0.000	0.000	0.000	0.000
76	G	77	PRO	0	0.060	0.020	30.664	-0.004	-0.004	0.000	0.000	0.000	0.000
77	G	78	SER	0	-0.068	-0.049	30.217	-0.003	-0.003	0.000	0.000	0.000	0.000
78	G	79	PHE	0	0.003	0.012	31.859	0.002	0.002	0.000	0.000	0.000	0.000
79	G	80	LEU	0	0.042	0.008	26.486	0.004	0.004	0.000	0.000	0.000	0.000
80	G	81	GLY	0	0.032	0.026	28.171	0.001	0.001	0.000	0.000	0.000	0.000
81	G	82	ARG	1	0.843	0.917	29.127	0.056	0.056	0.000	0.000	0.000	0.000
82	G	83	TYR	0	-0.016	-0.023	30.463	0.004	0.004	0.000	0.000	0.000	0.000
83	G	84	MET	0	-0.005	0.020	26.402	0.003	0.003	0.000	0.000	0.000	0.000
84	G	85	SER	0	-0.047	-0.043	29.383	0.007	0.007	0.000	0.000	0.000	0.000
85	G	86	ALA	0	0.030	0.023	31.053	0.006	0.006	0.000	0.000	0.000	0.000
86	G	87	LEU	0	0.014	0.005	28.983	0.005	0.005	0.000	0.000	0.000	0.000
87	G	88	ASN	0	-0.023	-0.018	28.462	0.002	0.002	0.000	0.000	0.000	0.000
88	G	89	HIS	0	-0.036	-0.020	30.734	0.009	0.009	0.000	0.000	0.000	0.000
89	G	90	THR	0	0.029	0.009	34.425	0.002	0.002	0.000	0.000	0.000	0.000
90	G	91	LYS	1	0.890	0.945	27.314	0.057	0.057	0.000	0.000	0.000	0.000
91	G	92	LYS	1	0.848	0.935	30.796	0.023	0.023	0.000	0.000	0.000	0.000
92	G	93	TRP	0	-0.032	-0.014	35.628	0.003	0.003	0.000	0.000	0.000	0.000
93	G	94	LYS	1	0.836	0.910	37.594	0.019	0.019	0.000	0.000	0.000	0.000
94	G	95	TYR	0	0.053	-0.001	38.117	0.001	0.001	0.000	0.000	0.000	0.000
95	G	96	PRO	0	-0.012	0.010	43.091	-0.001	-0.001	0.000	0.000	0.000	0.000
96	G	97	GLN	0	0.085	0.051	45.707	-0.001	-0.001	0.000	0.000	0.000	0.000
97	G	98	VAL	0	0.017	-0.003	48.449	0.002	0.002	0.000	0.000	0.000	0.000
98	G	99	ASN	0	-0.010	-0.011	52.213	0.000	0.000	0.000	0.000	0.000	0.000
99	G	100	GLY	0	0.006	0.003	49.926	-0.001	-0.001	0.000	0.000	0.000	0.000
100	G	101	LEU	0	-0.027	0.007	49.451	-0.002	-0.002	0.000	0.000	0.000	0.000
101	G	102	THR	0	-0.010	-0.030	43.233	0.001	0.001	0.000	0.000	0.000	0.000
102	G	103	SER	0	0.013	-0.012	46.685	-0.001	-0.001	0.000	0.000	0.000	0.000
103	G	104	ILE	0	-0.007	-0.018	42.500	-0.002	-0.002	0.000	0.000	0.000	0.000
104	G	105	LYS	1	0.911	0.968	44.218	0.011	0.011	0.000	0.000	0.000	0.000
105	G	106	TRP	0	0.008	0.013	44.647	-0.001	-0.001	0.000	0.000	0.000	0.000
106	G	107	ALA	0	-0.008	-0.022	41.728	0.002	0.002	0.000	0.000	0.000	0.000
107	G	108	ASP	-1	-0.819	-0.887	39.522	-0.015	-0.015	0.000	0.000	0.000	0.000
108	G	109	ASN	0	-0.029	-0.024	42.712	-0.001	-0.001	0.000	0.000	0.000	0.000
109	G	110	ASN	0	0.015	0.013	42.753	0.000	0.000	0.000	0.000	0.000	0.000
110	G	111	SER	0	0.005	0.001	45.160	-0.002	-0.002	0.000	0.000	0.000	0.000
111	G	112	TYR	0	0.041	0.021	43.961	-0.002	-0.002	0.000	0.000	0.000	0.000
112	G	113	LEU	0	0.029	0.012	41.400	-0.001	-0.001	0.000	0.000	0.000	0.000
113	G	114	ALA	0	0.012	0.008	45.980	-0.002	-0.002	0.000	0.000	0.000	0.000
114	G	115	THR	0	0.015	0.010	47.397	-0.001	-0.001	0.000	0.000	0.000	0.000
115	G	116	ALA	0	0.029	0.032	47.124	-0.001	-0.001	0.000	0.000	0.000	0.000
116	G	117	LEU	0	0.024	0.005	43.433	-0.002	-0.002	0.000	0.000	0.000	0.000
117	G	118	LEU	0	-0.021	-0.011	46.659	-0.001	-0.001	0.000	0.000	0.000	0.000
118	G	119	THR	0	-0.015	-0.022	49.833	0.000	0.000	0.000	0.000	0.000	0.000
119	G	120	LEU	0	0.001	0.005	45.781	0.000	0.000	0.000	0.000	0.000	0.000
120	G	121	GLN	0	-0.047	-0.006	47.177	-0.002	-0.002	0.000	0.000	0.000	0.000
121	G	122	GLN	0	-0.065	-0.033	49.709	0.001	0.001	0.000	0.000	0.000	0.000
122	G	123	ILE	0	-0.014	0.011	51.916	0.001	0.001	0.000	0.000	0.000	0.000
123	G	124	GLU	-1	-0.873	-0.923	51.937	-0.038	-0.038	0.000	0.000	0.000	0.000
124	G	125	LEU	0	0.014	0.007	48.157	0.001	0.001	0.000	0.000	0.000	0.000
125	G	126	LYS	1	0.947	0.985	44.833	0.058	0.058	0.000	0.000	0.000	0.000
126	G	127	PHE	0	0.016	-0.014	43.140	0.001	0.001	0.000	0.000	0.000	0.000
127	G	128	ASN	0	-0.012	-0.019	43.712	-0.002	-0.002	0.000	0.000	0.000	0.000
128	G	129	PRO	0	0.083	0.042	38.668	-0.003	-0.003	0.000	0.000	0.000	0.000
129	G	130	PRO	0	-0.033	-0.012	36.436	0.003	0.003	0.000	0.000	0.000	0.000
130	G	131	ALA	0	0.040	0.031	34.764	0.001	0.001	0.000	0.000	0.000	0.000
131	G	132	LEU	0	-0.048	-0.027	36.156	0.002	0.002	0.000	0.000	0.000	0.000
132	G	133	GLN	0	-0.038	-0.016	39.523	0.005	0.005	0.000	0.000	0.000	0.000
133	G	134	ASP	-1	-0.801	-0.867	35.528	-0.085	-0.085	0.000	0.000	0.000	0.000
134	G	135	ALA	0	-0.034	-0.029	36.472	0.002	0.002	0.000	0.000	0.000	0.000
135	G	136	TYR	0	0.003	0.003	37.992	0.005	0.005	0.000	0.000	0.000	0.000
136	G	137	TYR	0	0.012	-0.014	41.097	0.005	0.005	0.000	0.000	0.000	0.000
137	G	138	ARG	1	0.817	0.908	33.941	0.073	0.073	0.000	0.000	0.000	0.000
138	G	139	ALA	0	0.025	0.004	39.630	0.003	0.003	0.000	0.000	0.000	0.000
139	G	140	ARG	1	0.818	0.928	41.546	0.041	0.041	0.000	0.000	0.000	0.000
140	G	141	ALA	0	-0.024	-0.020	42.116	0.002	0.002	0.000	0.000	0.000	0.000
141	G	142	GLY	0	0.014	0.015	41.968	-0.001	-0.001	0.000	0.000	0.000	0.000
142	G	143	GLU	-1	-0.892	-0.920	35.499	-0.059	-0.059	0.000	0.000	0.000	0.000
143	G	144	ALA	0	0.038	0.008	37.755	-0.004	-0.004	0.000	0.000	0.000	0.000
144	G	145	ALA	0	-0.005	0.017	34.881	0.000	0.000	0.000	0.000	0.000	0.000
145	G	146	ASN	0	0.043	0.019	31.617	-0.001	-0.001	0.000	0.000	0.000	0.000
146	G	147	PHE	0	0.070	0.050	35.160	0.000	0.000	0.000	0.000	0.000	0.000
147	G	148	CYS	0	-0.015	-0.009	38.676	0.002	0.002	0.000	0.000	0.000	0.000
148	G	149	ALA	0	-0.023	-0.005	34.268	0.002	0.002	0.000	0.000	0.000	0.000
149	G	150	LEU	0	0.039	0.014	33.910	0.001	0.001	0.000	0.000	0.000	0.000
150	G	151	ILE	0	0.001	0.004	36.890	0.001	0.001	0.000	0.000	0.000	0.000
151	G	152	LEU	0	-0.016	-0.007	38.100	0.001	0.001	0.000	0.000	0.000	0.000
152	G	153	ALA	0	0.009	0.017	35.377	0.002	0.002	0.000	0.000	0.000	0.000
153	G	154	TYR	0	-0.050	-0.063	37.217	0.000	0.000	0.000	0.000	0.000	0.000
154	G	155	CYS	0	-0.077	-0.025	39.992	0.002	0.002	0.000	0.000	0.000	0.000
155	G	156	ASN	0	-0.069	-0.026	38.991	0.000	0.000	0.000	0.000	0.000	0.000
156	G	157	LYS	1	0.854	0.933	40.454	0.026	0.026	0.000	0.000	0.000	0.000
157	G	158	THR	0	-0.034	-0.028	36.799	-0.004	-0.004	0.000	0.000	0.000	0.000
158	G	159	VAL	0	-0.020	-0.027	36.769	0.002	0.002	0.000	0.000	0.000	0.000
159	G	160	GLY	0	0.008	0.011	39.250	0.002	0.002	0.000	0.000	0.000	0.000
160	G	161	GLU	-1	-0.843	-0.892	41.627	-0.021	-0.021	0.000	0.000	0.000	0.000
161	G	162	LEU	0	0.006	0.001	44.182	-0.001	-0.001	0.000	0.000	0.000	0.000
162	G	163	GLY	0	0.035	-0.003	47.211	-0.001	-0.001	0.000	0.000	0.000	0.000
163	G	164	ASP	-1	-0.780	-0.872	48.587	-0.020	-0.020	0.000	0.000	0.000	0.000
164	G	165	VAL	0	0.001	0.001	50.115	-0.002	-0.002	0.000	0.000	0.000	0.000
165	G	166	ARG	1	0.910	0.939	51.109	0.019	0.019	0.000	0.000	0.000	0.000
166	G	167	GLU	-1	-0.965	-0.979	48.846	-0.025	-0.025	0.000	0.000	0.000	0.000
167	G	168	THR	0	-0.011	-0.031	45.632	-0.002	-0.002	0.000	0.000	0.000	0.000
168	G	169	MET	0	-0.054	-0.027	47.489	-0.003	-0.003	0.000	0.000	0.000	0.000
169	G	170	SER	0	0.000	0.008	49.692	-0.002	-0.002	0.000	0.000	0.000	0.000
170	G	171	TYR	0	0.018	0.018	45.116	-0.002	-0.002	0.000	0.000	0.000	0.000
171	G	172	LEU	0	0.001	-0.002	43.246	-0.003	-0.003	0.000	0.000	0.000	0.000
172	G	173	PHE	0	-0.004	-0.017	46.172	-0.002	-0.002	0.000	0.000	0.000	0.000
173	G	174	GLN	0	-0.031	-0.003	46.195	-0.001	-0.001	0.000	0.000	0.000	0.000
174	G	175	HIS	0	-0.013	-0.001	41.029	-0.003	-0.003	0.000	0.000	0.000	0.000
175	G	176	ALA	0	0.000	-0.003	44.886	-0.003	-0.003	0.000	0.000	0.000	0.000
176	G	177	ASN	0	-0.073	-0.034	47.736	0.002	0.002	0.000	0.000	0.000	0.000
177	G	178	LEU	0	0.016	-0.010	49.916	0.001	0.001	0.000	0.000	0.000	0.000
178	G	179	ASP	-1	-0.838	-0.909	51.788	-0.044	-0.044	0.000	0.000	0.000	0.000
179	G	180	SER	0	-0.076	-0.037	54.596	0.001	0.001	0.000	0.000	0.000	0.000
180	G	181	CYS	0	-0.040	0.009	56.079	0.001	0.001	0.000	0.000	0.000	0.000
181	G	182	LYS	1	0.848	0.910	58.682	0.028	0.028	0.000	0.000	0.000	0.000
182	G	183	ARG	1	0.843	0.938	61.507	0.026	0.026	0.000	0.000	0.000	0.000
183	G	184	VAL	0	-0.004	0.013	64.481	0.000	0.000	0.000	0.000	0.000	0.000
184	G	185	LEU	0	0.014	0.007	65.872	0.001	0.001	0.000	0.000	0.000	0.000
185	G	186	ASN	0	0.082	0.044	69.751	-0.001	-0.001	0.000	0.000	0.000	0.000
186	G	187	VAL	0	-0.012	-0.016	71.146	0.000	0.000	0.000	0.000	0.000	0.000
187	G	188	VAL	0	0.012	0.009	74.051	0.000	0.000	0.000	0.000	0.000	0.000
188	G	189	CYS	0	-0.072	-0.032	77.667	0.001	0.001	0.000	0.000	0.000	0.000
189	G	190	LYS	1	0.954	0.949	79.405	0.012	0.012	0.000	0.000	0.000	0.000
190	G	191	THR	0	0.003	-0.012	81.124	0.000	0.000	0.000	0.000	0.000	0.000
191	G	192	CYS	0	0.071	0.041	76.047	0.000	0.000	0.000	0.000	0.000	0.000
192	G	193	GLY	0	0.032	0.040	79.077	0.000	0.000	0.000	0.000	0.000	0.000
193	G	194	GLN	0	0.005	-0.002	77.304	0.000	0.000	0.000	0.000	0.000	0.000
194	G	195	GLN	0	-0.012	-0.006	72.898	0.000	0.000	0.000	0.000	0.000	0.000
195	G	196	GLN	0	0.018	0.007	71.460	0.000	0.000	0.000	0.000	0.000	0.000
196	G	197	THR	0	-0.055	-0.030	66.063	0.000	0.000	0.000	0.000	0.000	0.000
197	G	198	THR	0	-0.006	-0.004	64.147	0.000	0.000	0.000	0.000	0.000	0.000
198	G	199	LEU	0	-0.009	-0.008	61.528	0.000	0.000	0.000	0.000	0.000	0.000
199	G	200	LYS	1	0.996	0.979	58.286	0.032	0.032	0.000	0.000	0.000	0.000
200	G	201	GLY	0	0.062	0.052	55.251	0.000	0.000	0.000	0.000	0.000	0.000
201	G	202	VAL	0	0.082	0.017	52.027	0.001	0.001	0.000	0.000	0.000	0.000
202	G	203	GLU	-1	-0.936	-0.958	55.202	-0.027	-0.027	0.000	0.000	0.000	0.000
203	G	204	ALA	0	-0.038	-0.023	58.494	0.002	0.002	0.000	0.000	0.000	0.000
204	G	205	VAL	0	0.018	0.008	55.318	0.001	0.001	0.000	0.000	0.000	0.000
205	G	206	MET	0	-0.001	0.013	54.034	0.001	0.001	0.000	0.000	0.000	0.000
206	G	207	TYR	0	-0.002	0.012	58.596	0.000	0.000	0.000	0.000	0.000	0.000
207	G	208	MET	0	0.012	0.012	60.270	0.000	0.000	0.000	0.000	0.000	0.000
208	G	209	GLY	0	-0.057	-0.032	62.394	0.000	0.000	0.000	0.000	0.000	0.000
209	G	210	THR	0	-0.036	-0.019	65.535	0.001	0.001	0.000	0.000	0.000	0.000
210	G	211	LEU	0	0.066	0.047	62.859	-0.001	-0.001	0.000	0.000	0.000	0.000
211	G	212	SER	0	0.009	0.033	65.328	-0.001	-0.001	0.000	0.000	0.000	0.000
212	G	213	TYR	0	0.013	-0.048	65.718	0.000	0.000	0.000	0.000	0.000	0.000
213	G	214	GLU	-1	-0.850	-0.930	67.610	-0.018	-0.018	0.000	0.000	0.000	0.000
214	G	215	GLN	0	-0.057	-0.041	70.826	0.000	0.000	0.000	0.000	0.000	0.000
215	G	216	PHE	0	-0.003	-0.005	65.603	0.000	0.000	0.000	0.000	0.000	0.000
216	G	217	LYS	1	0.875	0.958	68.004	0.021	0.021	0.000	0.000	0.000	0.000
217	G	218	LYS	1	0.864	0.944	72.205	0.016	0.016	0.000	0.000	0.000	0.000
218	G	219	GLY	0	0.009	0.012	73.864	0.000	0.000	0.000	0.000	0.000	0.000
219	G	220	VAL	0	-0.046	-0.016	70.001	0.000	0.000	0.000	0.000	0.000	0.000
220	G	221	GLN	0	0.015	0.015	73.423	0.000	0.000	0.000	0.000	0.000	0.000
221	G	222	ILE	0	-0.005	0.000	70.017	0.000	0.000	0.000	0.000	0.000	0.000
222	G	223	PRO	0	0.020	0.009	70.753	0.000	0.000	0.000	0.000	0.000	0.000
223	G	224	CYS	0	-0.021	-0.004	71.985	-0.001	-0.001	0.000	0.000	0.000	0.000
224	G	225	THR	0	0.082	0.021	71.504	0.000	0.000	0.000	0.000	0.000	0.000
225	G	226	CYS	0	-0.081	-0.028	73.845	0.000	0.000	0.000	0.000	0.000	0.000
226	G	227	GLY	0	0.022	0.022	76.359	0.001	0.001	0.000	0.000	0.000	0.000
227	G	228	LYS	1	0.948	0.968	77.602	0.011	0.011	0.000	0.000	0.000	0.000
228	G	229	GLN	0	0.004	-0.010	76.602	-0.001	-0.001	0.000	0.000	0.000	0.000
229	G	230	ALA	0	-0.026	-0.007	74.842	0.000	0.000	0.000	0.000	0.000	0.000
230	G	231	THR	0	0.006	-0.006	75.693	0.000	0.000	0.000	0.000	0.000	0.000
231	G	232	LYS	1	0.909	0.964	66.918	0.019	0.019	0.000	0.000	0.000	0.000
232	G	233	TYR	0	0.044	0.018	72.161	0.000	0.000	0.000	0.000	0.000	0.000
233	G	234	LEU	0	-0.036	-0.003	66.847	0.000	0.000	0.000	0.000	0.000	0.000
234	G	235	VAL	0	-0.027	-0.013	70.415	0.001	0.001	0.000	0.000	0.000	0.000
235	G	236	GLN	0	0.017	-0.007	67.705	-0.001	-0.001	0.000	0.000	0.000	0.000
236	G	237	GLN	0	-0.023	-0.016	61.829	0.001	0.001	0.000	0.000	0.000	0.000
237	G	238	GLU	-1	-0.838	-0.895	62.971	-0.029	-0.029	0.000	0.000	0.000	0.000
238	G	239	SER	0	0.019	-0.006	58.607	-0.001	-0.001	0.000	0.000	0.000	0.000
239	G	240	PRO	0	0.044	0.042	55.514	0.001	0.001	0.000	0.000	0.000	0.000
240	G	241	PHE	0	0.013	0.000	53.633	0.001	0.001	0.000	0.000	0.000	0.000
241	G	242	VAL	0	-0.013	0.010	58.717	0.000	0.000	0.000	0.000	0.000	0.000
242	G	243	MET	0	-0.020	-0.002	54.408	0.000	0.000	0.000	0.000	0.000	0.000
243	G	244	MET	0	-0.060	-0.020	58.850	0.000	0.000	0.000	0.000	0.000	0.000
244	G	245	SER	0	0.007	-0.014	58.094	0.000	0.000	0.000	0.000	0.000	0.000
245	G	246	ALA	0	0.004	-0.022	60.838	0.000	0.000	0.000	0.000	0.000	0.000
246	G	247	PRO	0	0.004	0.003	61.925	0.000	0.000	0.000	0.000	0.000	0.000
247	G	248	PRO	0	-0.003	0.006	60.137	0.000	0.000	0.000	0.000	0.000	0.000
248	G	249	ALA	0	0.024	0.026	62.944	0.001	0.001	0.000	0.000	0.000	0.000
249	G	250	GLN	0	0.002	-0.003	65.940	-0.001	-0.001	0.000	0.000	0.000	0.000
250	G	251	TYR	0	-0.015	-0.009	65.681	0.000	0.000	0.000	0.000	0.000	0.000
251	G	252	GLU	-1	-0.846	-0.920	67.454	-0.012	-0.012	0.000	0.000	0.000	0.000
252	G	253	LEU	0	-0.025	0.006	62.645	0.000	0.000	0.000	0.000	0.000	0.000
253	G	254	LYS	1	0.894	0.926	66.916	0.013	0.013	0.000	0.000	0.000	0.000
254	G	255	HIS	0	0.007	-0.007	65.339	0.000	0.000	0.000	0.000	0.000	0.000
255	G	256	GLY	0	0.002	0.005	65.706	0.000	0.000	0.000	0.000	0.000	0.000
256	G	257	THR	0	-0.075	-0.046	66.743	0.000	0.000	0.000	0.000	0.000	0.000
257	G	258	PHE	0	-0.051	-0.026	61.016	0.000	0.000	0.000	0.000	0.000	0.000
258	G	259	THR	0	-0.019	0.002	57.410	0.000	0.000	0.000	0.000	0.000	0.000
259	G	260	CYS	0	-0.037	-0.015	56.100	0.000	0.000	0.000	0.000	0.000	0.000
260	G	261	ALA	0	0.020	0.012	58.205	0.000	0.000	0.000	0.000	0.000	0.000
261	G	262	SER	0	-0.041	-0.020	55.366	0.000	0.000	0.000	0.000	0.000	0.000
262	G	263	GLU	-1	-0.823	-0.905	57.131	-0.012	-0.012	0.000	0.000	0.000	0.000
263	G	264	TYR	0	-0.042	-0.029	54.358	-0.001	-0.001	0.000	0.000	0.000	0.000
264	G	265	THR	0	0.005	0.000	57.819	0.001	0.001	0.000	0.000	0.000	0.000
265	G	266	GLY	0	0.022	0.006	57.907	0.000	0.000	0.000	0.000	0.000	0.000
266	G	267	ASN	0	-0.009	-0.009	58.412	-0.001	-0.001	0.000	0.000	0.000	0.000
267	G	268	TYR	0	0.021	0.010	57.244	-0.001	-0.001	0.000	0.000	0.000	0.000
268	G	269	GLN	0	-0.015	-0.002	55.338	0.000	0.000	0.000	0.000	0.000	0.000
269	G	270	CYS	0	-0.013	-0.007	53.545	0.000	0.000	0.000	0.000	0.000	0.000
270	G	271	GLY	0	0.034	0.017	53.907	0.000	0.000	0.000	0.000	0.000	0.000
271	G	272	HIS	0	-0.058	-0.028	51.635	0.000	0.000	0.000	0.000	0.000	0.000
272	G	273	TYR	0	0.034	0.009	52.141	0.000	0.000	0.000	0.000	0.000	0.000
273	G	274	LYS	1	0.857	0.931	53.822	0.011	0.011	0.000	0.000	0.000	0.000
274	G	275	HIS	0	0.041	0.022	53.418	-0.001	-0.001	0.000	0.000	0.000	0.000
275	G	276	ILE	0	0.010	0.011	55.508	0.000	0.000	0.000	0.000	0.000	0.000
276	G	277	THR	0	-0.025	-0.033	55.841	-0.001	-0.001	0.000	0.000	0.000	0.000
277	G	278	SER	0	0.055	0.036	58.679	0.002	0.002	0.000	0.000	0.000	0.000
278	G	279	LYS	1	0.885	0.956	57.722	0.021	0.021	0.000	0.000	0.000	0.000
279	G	280	GLU	-1	-0.781	-0.879	61.589	-0.019	-0.019	0.000	0.000	0.000	0.000
280	G	281	THR	0	-0.017	-0.009	63.389	0.001	0.001	0.000	0.000	0.000	0.000
281	G	282	LEU	0	-0.044	-0.002	62.726	-0.001	-0.001	0.000	0.000	0.000	0.000
282	G	283	TYR	0	-0.082	-0.068	57.385	0.001	0.001	0.000	0.000	0.000	0.000
283	G	284	CYS	0	0.003	0.005	58.508	-0.001	-0.001	0.000	0.000	0.000	0.000
284	G	285	ILE	0	0.029	0.004	51.860	0.001	0.001	0.000	0.000	0.000	0.000
285	G	286	ASP	-1	-0.799	-0.861	53.396	-0.012	-0.012	0.000	0.000	0.000	0.000
286	G	287	GLY	0	0.097	0.048	49.385	0.001	0.001	0.000	0.000	0.000	0.000
287	G	288	ALA	0	-0.033	-0.022	48.182	-0.001	-0.001	0.000	0.000	0.000	0.000
288	G	289	LEU	0	-0.042	-0.002	49.969	0.000	0.000	0.000	0.000	0.000	0.000
289	G	290	LEU	0	0.007	-0.001	53.799	-0.001	-0.001	0.000	0.000	0.000	0.000
290	G	291	THR	0	-0.024	-0.004	56.435	0.001	0.001	0.000	0.000	0.000	0.000
291	G	292	LYS	1	0.892	0.946	60.295	0.016	0.016	0.000	0.000	0.000	0.000
292	G	293	SER	0	-0.015	-0.022	62.871	0.001	0.001	0.000	0.000	0.000	0.000
293	G	294	SER	0	0.066	0.030	66.096	-0.001	-0.001	0.000	0.000	0.000	0.000
294	G	295	GLU	-1	-0.934	-0.961	68.754	-0.012	-0.012	0.000	0.000	0.000	0.000
295	G	296	TYR	0	-0.024	-0.037	61.813	0.000	0.000	0.000	0.000	0.000	0.000
296	G	297	LYS	1	0.926	0.971	66.983	0.010	0.010	0.000	0.000	0.000	0.000
297	G	298	GLY	0	0.038	0.022	64.702	0.001	0.001	0.000	0.000	0.000	0.000
298	G	299	PRO	0	-0.054	-0.013	61.994	0.000	0.000	0.000	0.000	0.000	0.000
299	G	300	ILE	0	0.027	0.007	61.266	-0.001	-0.001	0.000	0.000	0.000	0.000
300	G	301	THR	0	-0.005	0.001	57.450	0.001	0.001	0.000	0.000	0.000	0.000
301	G	302	ASP	-1	-0.761	-0.883	55.872	-0.022	-0.022	0.000	0.000	0.000	0.000
302	G	303	VAL	0	-0.031	-0.011	59.079	0.001	0.001	0.000	0.000	0.000	0.000
303	G	304	PHE	0	0.027	-0.001	54.469	-0.001	-0.001	0.000	0.000	0.000	0.000
304	G	305	TYR	0	0.002	-0.035	59.230	0.001	0.001	0.000	0.000	0.000	0.000
305	G	306	LYS	1	0.864	0.933	58.212	0.030	0.030	0.000	0.000	0.000	0.000
306	G	307	GLU	-1	-0.811	-0.873	61.027	-0.023	-0.023	0.000	0.000	0.000	0.000
307	G	308	ASN	0	-0.060	-0.039	61.370	-0.001	-0.001	0.000	0.000	0.000	0.000
308	G	309	SER	0	0.026	-0.011	63.268	0.000	0.000	0.000	0.000	0.000	0.000
309	G	310	TYR	0	0.019	0.020	66.167	0.001	0.001	0.000	0.000	0.000	0.000
310	G	311	THR	0	0.016	-0.013	69.019	-0.001	-0.001	0.000	0.000	0.000	0.000
311	G	312	THR	0	-0.027	-0.003	72.033	0.000	0.000	0.000	0.000	0.000	0.000
312	G	313	THR	0	-0.040	-0.024	74.501	0.000	0.000	0.000	0.000	0.000	0.000
313	G	314	ILE	-1	-0.939	-0.956	76.727	-0.017	-0.017	0.000	0.000	0.000	0.000
314	G	601	HOH	0	-0.030	-0.031	49.547	-0.001	-0.001	0.000	0.000	0.000	0.000
315	G	602	HOH	0	-0.008	-0.018	16.999	0.021	0.021	0.000	0.000	0.000	0.000
316	G	603	HOH	0	-0.005	-0.019	2.351	-1.274	-0.150	2.719	-2.145	-1.698	-0.018
317	G	604	HOH	0	-0.043	-0.034	50.362	0.001	0.001	0.000	0.000	0.000	0.000
318	G	605	HOH	0	-0.015	-0.019	50.234	0.000	0.000	0.000	0.000	0.000	0.000
319	G	606	HOH	0	-0.020	-0.022	30.222	-0.002	-0.002	0.000	0.000	0.000	0.000
320	G	607	HOH	0	0.036	0.019	35.775	0.001	0.001	0.000	0.000	0.000	0.000
321	G	608	HOH	0	-0.010	-0.006	45.471	-0.001	-0.001	0.000	0.000	0.000	0.000
322	G	609	HOH	0	-0.018	-0.017	51.614	0.000	0.000	0.000	0.000	0.000	0.000
323	G	610	HOH	0	-0.048	-0.034	37.177	0.001	0.001	0.000	0.000	0.000	0.000
324	G	611	HOH	0	-0.080	-0.051	51.285	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:2:VAL )