FMO DATABASE

FMODB ID: 63VQZ

Calculation Name: 6WZU-A-Xray89

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 6WZU

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

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	365
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4806198.611572
FMO2-HF: Nuclear repulsion	4674854.511896
FMO2-HF: Total energy	-131344.099676
FMO2-MP2: Total energy	-131717.590784

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:GLU )

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

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.
-57.524	-51.625	1.691	-3.368	-4.223	0.028

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.960 / q_NPA : -0.996

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	ARG	1	0.951	0.983	2.468	-63.226	-57.393	1.691	-3.355	-4.169	0.028
4	A	4	THR	0	0.012	-0.006	4.618	-4.829	-4.763	0.000	-0.013	-0.054	0.000
5	A	5	ILE	0	-0.050	-0.015	8.304	1.207	1.207	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.956	0.982	11.489	-18.011	-18.011	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.046	-0.014	14.933	-0.129	-0.129	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.022	0.009	17.742	-0.065	-0.065	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.009	0.010	20.883	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.039	0.009	23.336	-0.397	-0.397	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.051	0.022	27.117	0.109	0.109	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.717	-0.820	30.314	9.435	9.435	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.046	-0.025	29.105	0.117	0.117	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.009	0.030	30.511	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.006	-0.013	30.325	0.212	0.212	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.038	0.000	24.924	0.282	0.282	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.029	-0.007	24.059	0.193	0.193	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.033	-0.037	18.559	0.555	0.555	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.017	0.004	17.572	0.217	0.217	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.014	-0.014	11.594	0.525	0.525	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.017	0.002	12.577	-0.459	-0.459	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.758	-0.864	8.401	33.008	33.008	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.064	-0.033	7.605	-0.252	-0.252	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.075	-0.054	6.757	-1.405	-1.405	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.020	-0.002	8.859	-1.942	-1.942	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.033	-0.037	12.425	0.372	0.372	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.068	0.010	15.934	0.361	0.361	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.014	-0.002	18.125	-0.384	-0.384	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.056	-0.028	14.263	0.101	0.101	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.023	0.002	13.148	0.331	0.331	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.044	0.002	17.786	-0.252	-0.252	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.057	0.060	21.233	-0.752	-0.752	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.043	-0.036	22.997	0.463	0.463	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.031	0.026	20.755	0.099	0.099	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.043	-0.024	23.893	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.015	0.006	20.767	0.192	0.192	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.841	-0.924	24.537	10.537	10.537	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.060	0.032	27.956	-0.294	-0.294	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.058	-0.017	25.400	-0.189	-0.189	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.807	-0.879	25.536	12.348	12.348	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.011	-0.020	20.336	0.236	0.236	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.039	0.006	20.540	0.857	0.857	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.912	0.939	20.018	-11.538	-11.538	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.008	0.008	17.227	0.366	0.366	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.875	0.932	11.151	-22.523	-22.523	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.033	0.026	11.972	-0.397	-0.397	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.047	-0.025	11.842	0.877	0.877	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.107	0.032	8.506	0.072	0.072	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.034	-0.013	12.127	-0.776	-0.776	0.000	0.000	0.000	0.000
50	A	50	HIS	0	0.047	0.037	14.975	-0.817	-0.817	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.788	-0.881	12.684	22.874	22.874	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.066	-0.038	15.675	-0.870	-0.870	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.835	0.920	18.860	-16.577	-16.577	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.049	0.025	20.676	0.546	0.546	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.030	-0.008	18.657	-0.143	-0.143	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.004	-0.021	23.422	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.019	-0.008	23.068	0.439	0.439	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.009	-0.010	26.191	-0.470	-0.470	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.012	0.001	28.257	0.305	0.305	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.087	-0.039	25.581	-0.130	-0.130	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.784	-0.895	27.880	10.739	10.739	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.891	-0.955	29.966	8.882	8.882	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.018	-0.018	29.861	-0.334	-0.334	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.001	0.012	26.493	-0.206	-0.206	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.910	0.956	31.141	-9.345	-9.345	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.001	0.003	34.337	-0.257	-0.257	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.796	-0.882	30.662	10.043	10.043	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.004	-0.006	33.542	-0.150	-0.150	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.047	-0.014	35.293	-0.201	-0.201	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.842	-0.915	38.170	7.347	7.347	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.017	-0.015	36.242	-0.100	-0.100	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.064	-0.060	33.369	-0.188	-0.188	0.000	0.000	0.000	0.000
73	A	73	HIS	0	-0.045	0.005	39.814	-0.323	-0.323	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.042	0.010	39.223	-0.186	-0.186	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.044	0.032	38.843	0.162	0.162	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.811	-0.863	39.373	8.074	8.074	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.033	0.004	35.822	0.222	0.222	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.047	-0.016	34.793	0.292	0.292	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.044	0.025	36.025	0.111	0.111	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.038	0.011	30.851	0.021	0.021	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.022	0.020	31.727	0.189	0.189	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.782	0.880	32.707	-7.862	-7.862	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.034	0.020	34.012	-0.140	-0.140	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.022	0.005	29.702	0.154	0.154	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.029	-0.031	32.431	0.101	0.101	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.032	-0.012	33.749	-0.066	-0.066	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.034	0.021	31.881	-0.095	-0.095	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.040	-0.020	29.748	0.127	0.127	0.000	0.000	0.000	0.000
89	A	89	HIS	0	0.009	-0.004	32.617	0.019	0.019	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.009	-0.005	36.075	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.805	0.887	28.459	-11.000	-11.000	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.879	0.946	31.070	-9.830	-9.830	0.000	0.000	0.000	0.000
93	A	93	TRP	0	-0.046	-0.031	36.584	-0.218	-0.218	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.839	0.927	38.226	-8.077	-8.077	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.043	-0.006	39.675	-0.186	-0.186	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.025	0.004	44.578	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.060	0.013	46.929	-0.147	-0.147	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.022	-0.010	50.037	-0.071	-0.071	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.028	-0.018	53.346	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.015	0.011	53.921	-0.057	-0.057	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.011	0.014	52.263	0.037	0.037	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.006	0.000	45.659	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.002	-0.012	48.808	-0.076	-0.076	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.020	-0.020	44.302	0.195	0.195	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.888	0.966	44.499	-7.256	-7.256	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.033	0.031	45.840	0.220	0.220	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.021	-0.025	42.771	0.083	0.083	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.838	-0.902	41.087	7.731	7.731	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.028	-0.025	44.215	-0.085	-0.085	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.039	0.025	44.262	-0.244	-0.244	0.000	0.000	0.000	0.000
111	A	111	CYS	0	0.008	0.029	47.083	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.006	-0.016	46.001	-0.100	-0.100	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.007	0.007	44.477	-0.044	-0.044	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.020	0.018	48.584	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.005	-0.003	49.906	-0.069	-0.069	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.044	0.040	50.188	-0.083	-0.083	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.018	0.002	46.272	-0.032	-0.032	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.009	-0.002	50.033	-0.052	-0.052	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.010	-0.013	53.078	-0.139	-0.139	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.033	0.022	49.475	-0.071	-0.071	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.119	-0.057	50.436	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.040	-0.003	53.502	-0.199	-0.199	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.024	0.012	55.566	-0.146	-0.146	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.943	-0.963	56.048	5.499	5.499	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.019	-0.022	52.031	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.876	0.944	48.333	-6.455	-6.455	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.015	-0.013	46.935	-0.048	-0.048	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.018	-0.005	47.750	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.061	0.038	42.680	0.066	0.066	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.005	0.004	40.079	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.041	0.046	38.784	0.037	0.037	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.005	-0.010	39.944	0.029	0.029	0.000	0.000	0.000	0.000
133	A	133	GLN	0	0.003	0.020	43.247	-0.263	-0.263	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.809	-0.881	38.928	7.996	7.996	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.019	-0.008	39.774	0.016	0.016	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.018	0.005	41.134	-0.076	-0.076	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.002	0.006	42.401	-0.163	-0.163	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.892	0.927	35.030	-8.813	-8.813	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.015	-0.007	42.141	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.893	0.968	44.161	-6.358	-6.358	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.005	0.018	43.566	-0.127	-0.127	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.014	0.012	44.406	0.021	0.021	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.896	-0.930	37.211	8.712	8.712	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.034	0.019	40.512	0.086	0.086	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.014	0.028	36.875	-0.046	-0.046	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.013	-0.004	34.636	0.145	0.145	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.057	0.032	37.912	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	148	CYS	0	-0.025	-0.023	41.186	-0.163	-0.163	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.006	0.010	37.105	-0.071	-0.071	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.021	0.009	37.999	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.017	0.009	40.459	-0.116	-0.116	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.024	-0.006	40.757	-0.100	-0.100	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.016	0.017	38.703	-0.051	-0.051	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.024	-0.049	40.664	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	155	CYS	0	-0.076	-0.037	43.568	-0.186	-0.186	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.052	-0.021	42.900	0.046	0.046	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.841	0.931	43.700	-6.774	-6.774	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.035	-0.030	39.867	0.233	0.233	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.028	0.007	38.417	-0.195	-0.195	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.015	0.005	41.338	0.066	0.066	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.833	-0.867	44.043	6.901	6.901	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.032	0.028	46.451	0.039	0.039	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.016	0.008	50.004	0.033	0.033	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.768	-0.867	50.636	5.627	5.627	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.007	0.012	53.072	0.106	0.106	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.848	0.908	54.457	-5.583	-5.583	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.845	-0.926	52.093	5.961	5.961	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.039	-0.044	48.938	0.136	0.136	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.037	-0.025	50.964	0.118	0.118	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.007	0.012	53.386	-0.047	-0.047	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.001	0.003	47.601	0.045	0.045	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.025	-0.019	47.072	0.071	0.071	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.007	-0.029	49.986	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.006	0.006	50.704	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	175	HIS	0	-0.008	0.022	45.271	0.037	0.037	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.011	0.004	48.849	0.111	0.111	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.062	-0.020	51.593	-0.159	-0.159	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.050	0.020	53.932	-0.086	-0.086	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.803	-0.888	55.765	5.680	5.680	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.059	-0.034	58.570	-0.084	-0.084	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.026	0.014	60.374	-0.096	-0.096	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.943	0.950	62.767	-4.593	-4.593	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.832	0.931	65.441	-4.933	-4.933	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.037	-0.012	68.231	0.014	0.014	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.014	0.009	69.087	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.027	-0.010	73.176	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.005	0.003	74.288	0.021	0.021	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.026	0.015	77.370	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	189	CYS	0	-0.048	-0.008	80.963	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.966	0.970	82.640	-3.782	-3.782	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.011	-0.011	85.206	-0.038	-0.038	0.000	0.000	0.000	0.000
192	A	192	CYS	0	0.028	-0.023	81.248	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.057	0.058	83.546	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.009	-0.004	81.098	0.063	0.063	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.005	0.001	75.391	-0.042	-0.042	0.000	0.000	0.000	0.000
196	A	196	GLN	0	0.017	0.010	74.605	0.013	0.013	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.015	-0.006	69.271	0.021	0.021	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.025	-0.017	67.684	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.006	0.003	64.766	0.025	0.025	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.903	0.936	62.028	-5.190	-5.190	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.067	0.064	59.082	0.043	0.043	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.069	0.028	55.078	-0.068	-0.068	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.865	-0.937	58.415	5.425	5.425	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.066	-0.029	61.614	-0.111	-0.111	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.027	0.014	59.165	-0.084	-0.084	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.016	0.028	57.125	0.011	0.011	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.023	-0.009	62.075	-0.094	-0.094	0.000	0.000	0.000	0.000
208	A	208	MET	0	0.015	0.021	62.381	0.029	0.029	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.043	-0.031	65.028	-0.060	-0.060	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.057	-0.033	68.182	-0.071	-0.071	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.074	0.040	65.343	0.050	0.050	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.019	0.017	68.187	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.008	-0.051	69.201	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.812	-0.917	70.970	4.265	4.265	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.024	-0.026	74.038	-0.063	-0.063	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.016	-0.007	69.187	-0.045	-0.045	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.874	0.943	72.558	-4.465	-4.465	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.818	0.929	75.705	-4.225	-4.225	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.019	0.006	77.030	-0.055	-0.055	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.046	-0.015	72.604	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	221	GLN	0	0.006	0.012	76.031	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.011	-0.006	72.513	0.076	0.076	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.029	0.008	73.394	-0.071	-0.071	0.000	0.000	0.000	0.000
224	A	224	CYS	0	0.012	0.021	75.576	0.016	0.016	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.065	0.025	75.340	-0.028	-0.028	0.000	0.000	0.000	0.000
226	A	226	CYS	0	-0.053	-0.009	77.741	-0.028	-0.028	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.038	0.021	80.042	-0.050	-0.050	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.911	0.945	81.028	-3.751	-3.751	0.000	0.000	0.000	0.000
229	A	229	GLN	0	0.010	0.000	78.962	0.035	0.035	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.035	-0.015	77.979	-0.063	-0.063	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.013	-0.012	78.518	0.021	0.021	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.911	0.967	69.832	-4.600	-4.600	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.044	0.021	75.305	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.033	-0.002	70.491	0.008	0.008	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.014	-0.021	73.930	-0.055	-0.055	0.000	0.000	0.000	0.000
236	A	236	GLN	0	0.005	0.010	71.724	-0.101	-0.101	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.026	-0.018	65.657	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.808	-0.862	67.028	4.581	4.581	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.021	-0.011	62.800	0.046	0.046	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.080	0.054	60.080	-0.070	-0.070	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.021	0.001	57.521	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.027	0.005	62.926	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.014	0.011	57.438	0.036	0.036	0.000	0.000	0.000	0.000
244	A	244	MET	0	-0.066	0.019	62.470	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	245	SER	0	0.030	-0.002	61.011	0.043	0.043	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.000	-0.013	63.767	-0.089	-0.089	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.025	0.005	63.774	0.075	0.075	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.008	0.012	62.121	-0.059	-0.059	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.012	0.008	64.710	-0.058	-0.058	0.000	0.000	0.000	0.000
250	A	250	GLN	0	-0.032	-0.017	67.982	0.025	0.025	0.000	0.000	0.000	0.000
251	A	251	TYR	0	0.002	-0.002	68.350	-0.092	-0.092	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.828	-0.902	69.494	4.361	4.361	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.040	-0.008	65.021	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.835	0.893	69.499	-4.360	-4.360	0.000	0.000	0.000	0.000
255	A	255	HIS	0	0.004	-0.006	68.392	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.026	0.016	69.086	-0.067	-0.067	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.103	-0.062	70.335	-0.022	-0.022	0.000	0.000	0.000	0.000
258	A	258	PHE	0	-0.033	-0.017	63.929	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.070	-0.027	61.048	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	CYS	0	0.003	-0.001	59.461	0.051	0.051	0.000	0.000	0.000	0.000
261	A	261	ALA	0	-0.007	0.001	60.968	-0.057	-0.057	0.000	0.000	0.000	0.000
262	A	262	SER	0	0.014	0.018	57.516	0.131	0.131	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.791	-0.866	59.402	5.124	5.124	0.000	0.000	0.000	0.000
264	A	264	TYR	0	0.006	-0.006	55.579	0.144	0.144	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.016	-0.008	59.208	-0.150	-0.150	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.023	0.002	58.821	0.119	0.119	0.000	0.000	0.000	0.000
267	A	267	ASN	0	-0.013	-0.006	58.622	-0.048	-0.048	0.000	0.000	0.000	0.000
268	A	268	TYR	0	0.010	-0.005	57.448	0.029	0.029	0.000	0.000	0.000	0.000
269	A	269	GLN	0	0.023	0.020	54.513	0.065	0.065	0.000	0.000	0.000	0.000
270	A	270	CYS	0	-0.020	-0.011	53.737	0.129	0.129	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.026	0.013	54.381	-0.160	-0.160	0.000	0.000	0.000	0.000
272	A	272	HIS	0	-0.090	-0.053	52.837	0.198	0.198	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.016	-0.025	53.839	-0.084	-0.084	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.868	0.931	55.124	-5.285	-5.285	0.000	0.000	0.000	0.000
275	A	275	HIS	0	0.028	0.009	55.769	-0.093	-0.093	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.018	-0.008	57.848	-0.029	-0.029	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.012	-0.036	59.167	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.036	0.026	61.537	-0.088	-0.088	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.862	0.925	60.098	-5.294	-5.294	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.775	-0.866	64.058	5.015	5.015	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.035	-0.016	65.721	-0.122	-0.122	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.040	0.006	65.354	0.075	0.075	0.000	0.000	0.000	0.000
283	A	283	TYR	0	-0.067	-0.067	60.400	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	CYS	0	-0.022	0.000	60.476	0.037	0.037	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.016	0.011	54.036	0.023	0.023	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.772	-0.880	54.431	5.891	5.891	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.103	0.071	50.787	0.049	0.049	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.016	-0.003	49.158	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.025	0.005	51.127	-0.054	-0.054	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.030	0.023	54.829	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	291	THR	0	-0.019	-0.002	57.806	-0.074	-0.074	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.990	0.987	61.544	-4.862	-4.862	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.060	-0.042	64.554	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.039	0.012	68.090	0.034	0.034	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.821	-0.890	70.980	4.359	4.359	0.000	0.000	0.000	0.000
296	A	296	TYR	0	-0.025	-0.038	63.330	0.067	0.067	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.858	0.916	68.731	-4.426	-4.426	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.049	0.035	65.979	0.034	0.034	0.000	0.000	0.000	0.000
299	A	299	PRO	0	-0.027	-0.003	63.296	-0.064	-0.064	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.003	0.003	63.360	0.112	0.112	0.000	0.000	0.000	0.000
301	A	301	THR	0	0.016	-0.018	59.795	-0.056	-0.056	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.764	-0.843	59.355	5.439	5.439	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.014	-0.002	61.940	0.013	0.013	0.000	0.000	0.000	0.000
304	A	304	PHE	0	0.041	0.012	57.627	-0.017	-0.017	0.000	0.000	0.000	0.000
305	A	305	TYR	0	-0.006	-0.037	62.791	-0.085	-0.085	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.890	0.940	62.029	-5.130	-5.130	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.805	-0.861	65.383	4.571	4.571	0.000	0.000	0.000	0.000
308	A	308	ASN	0	-0.047	-0.035	65.896	0.019	0.019	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.001	-0.024	67.769	0.018	0.018	0.000	0.000	0.000	0.000
310	A	310	TYR	0	0.007	0.004	70.673	-0.068	-0.068	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.009	-0.033	73.195	0.036	0.036	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.028	-0.001	76.217	-0.049	-0.049	0.000	0.000	0.000	0.000
313	A	313	THR	0	0.008	-0.001	78.516	-0.027	-0.027	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.045	-0.020	79.862	-0.071	-0.071	0.000	0.000	0.000	0.000
315	A	315	LYS	0	-0.022	-0.004	82.544	0.073	0.073	0.000	0.000	0.000	0.000
316	A	633	HOH	0	-0.064	-0.057	41.839	-0.053	-0.053	0.000	0.000	0.000	0.000
317	A	638	HOH	0	-0.003	0.004	33.673	0.077	0.077	0.000	0.000	0.000	0.000
318	A	647	HOH	0	-0.007	-0.010	44.478	0.007	0.007	0.000	0.000	0.000	0.000
319	A	648	HOH	0	-0.079	-0.059	59.648	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	652	HOH	0	-0.005	-0.008	51.659	0.022	0.022	0.000	0.000	0.000	0.000
321	A	656	HOH	0	-0.034	-0.029	35.047	-0.104	-0.104	0.000	0.000	0.000	0.000
322	A	658	HOH	0	-0.055	-0.038	29.578	-0.028	-0.028	0.000	0.000	0.000	0.000
323	A	659	HOH	0	-0.016	-0.030	25.048	-0.230	-0.230	0.000	0.000	0.000	0.000
324	A	660	HOH	0	-0.011	-0.018	36.559	0.065	0.065	0.000	0.000	0.000	0.000
325	A	668	HOH	0	-0.030	-0.027	54.012	-0.035	-0.035	0.000	0.000	0.000	0.000
326	A	679	HOH	0	0.008	0.006	57.443	-0.026	-0.026	0.000	0.000	0.000	0.000
327	A	680	HOH	0	-0.019	-0.033	43.978	0.071	0.071	0.000	0.000	0.000	0.000
328	A	682	HOH	0	-0.045	-0.037	54.070	-0.050	-0.050	0.000	0.000	0.000	0.000
329	A	685	HOH	0	-0.025	-0.026	39.693	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	690	HOH	0	0.000	-0.008	25.377	0.128	0.128	0.000	0.000	0.000	0.000
331	A	692	HOH	0	-0.011	-0.017	25.361	-0.069	-0.069	0.000	0.000	0.000	0.000
332	A	695	HOH	0	-0.046	-0.030	49.282	-0.054	-0.054	0.000	0.000	0.000	0.000
333	A	699	HOH	0	-0.002	-0.012	55.266	0.047	0.047	0.000	0.000	0.000	0.000
334	A	700	HOH	0	-0.027	-0.018	35.727	0.127	0.127	0.000	0.000	0.000	0.000
335	A	701	HOH	0	-0.045	-0.036	37.667	0.057	0.057	0.000	0.000	0.000	0.000
336	A	702	HOH	0	0.025	0.014	24.220	0.269	0.269	0.000	0.000	0.000	0.000
337	A	707	HOH	0	0.007	-0.004	60.549	0.002	0.002	0.000	0.000	0.000	0.000
338	A	708	HOH	0	0.007	-0.006	61.546	0.014	0.014	0.000	0.000	0.000	0.000
339	A	714	HOH	0	0.006	-0.028	64.489	-0.012	-0.012	0.000	0.000	0.000	0.000
340	A	717	HOH	0	-0.014	-0.020	48.835	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	718	HOH	0	-0.030	-0.020	50.882	0.060	0.060	0.000	0.000	0.000	0.000
342	A	719	HOH	0	-0.004	-0.014	52.369	0.067	0.067	0.000	0.000	0.000	0.000
343	A	722	HOH	0	-0.026	-0.028	57.646	0.030	0.030	0.000	0.000	0.000	0.000
344	A	724	HOH	0	-0.032	-0.023	60.468	-0.037	-0.037	0.000	0.000	0.000	0.000
345	A	728	HOH	0	-0.028	-0.019	37.732	-0.074	-0.074	0.000	0.000	0.000	0.000
346	A	733	HOH	0	0.008	-0.011	61.070	0.014	0.014	0.000	0.000	0.000	0.000
347	A	737	HOH	0	-0.035	-0.037	40.422	0.083	0.083	0.000	0.000	0.000	0.000
348	A	738	HOH	0	-0.017	-0.020	53.427	0.037	0.037	0.000	0.000	0.000	0.000
349	A	739	HOH	0	-0.029	-0.027	28.905	0.066	0.066	0.000	0.000	0.000	0.000
350	A	750	HOH	0	-0.007	0.001	38.056	0.107	0.107	0.000	0.000	0.000	0.000
351	A	751	HOH	0	-0.025	-0.023	42.868	0.041	0.041	0.000	0.000	0.000	0.000
352	A	756	HOH	0	-0.021	-0.031	60.193	0.014	0.014	0.000	0.000	0.000	0.000
353	A	758	HOH	0	0.016	0.001	50.266	0.057	0.057	0.000	0.000	0.000	0.000
354	A	759	HOH	0	-0.026	-0.030	34.180	0.066	0.066	0.000	0.000	0.000	0.000
355	A	767	HOH	0	-0.021	-0.022	28.006	-0.097	-0.097	0.000	0.000	0.000	0.000
356	A	771	HOH	0	0.006	0.001	61.017	0.037	0.037	0.000	0.000	0.000	0.000
357	A	774	HOH	0	0.030	0.021	70.542	0.019	0.019	0.000	0.000	0.000	0.000
358	A	775	HOH	0	0.048	0.028	37.515	-0.065	-0.065	0.000	0.000	0.000	0.000
359	A	777	HOH	0	0.030	0.021	71.210	-0.014	-0.014	0.000	0.000	0.000	0.000
360	A	780	HOH	0	-0.012	-0.013	64.053	-0.034	-0.034	0.000	0.000	0.000	0.000
361	A	781	HOH	0	0.027	0.016	41.271	-0.020	-0.020	0.000	0.000	0.000	0.000
362	A	797	HOH	0	0.019	0.006	61.908	-0.011	-0.011	0.000	0.000	0.000	0.000
363	A	798	HOH	0	-0.003	-0.007	51.731	0.054	0.054	0.000	0.000	0.000	0.000
364	A	803	HOH	0	-0.021	-0.025	37.408	-0.030	-0.030	0.000	0.000	0.000	0.000
365	A	820	HOH	0	-0.026	-0.025	48.565	0.053	0.053	0.000	0.000	0.000	0.000

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