FMO DATABASE

FMODB ID: JMGK9

Calculation Name: 7JVZ-A-Xray170

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7JVZ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-02

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	340
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4364390.382717
FMO2-HF: Nuclear repulsion	4239742.99049
FMO2-HF: Total energy	-124647.392227
FMO2-MP2: Total energy	-124997.961318

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:SER )

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

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.
-4.182	0.199	0.68	-2.533	-2.527	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.022

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	PHE	0	-0.001	-0.019	3.566	-3.299	-1.690	0.037	-0.810	-0.836	0.002
4	A	4	ARG	1	0.934	0.968	6.431	1.229	1.229	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.847	0.900	9.711	0.206	0.206	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.035	0.001	7.711	0.046	0.046	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.025	-0.009	12.752	0.091	0.091	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.013	-0.012	15.513	-0.083	-0.083	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.009	-0.001	16.478	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.004	-0.037	18.861	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.041	0.026	22.042	0.030	0.030	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.872	0.919	23.500	0.343	0.343	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.005	0.007	25.132	0.022	0.022	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.848	-0.903	24.231	-0.283	-0.283	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.049	-0.016	28.328	0.016	0.016	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.049	-0.019	30.777	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.032	0.004	30.337	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.000	0.001	33.268	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.006	-0.008	36.854	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.030	-0.014	39.221	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.031	0.027	42.138	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.037	-0.009	45.273	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.008	0.028	48.489	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.049	-0.030	48.661	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.019	-0.005	44.325	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.025	-0.029	41.523	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.025	-0.008	38.676	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.042	-0.020	34.819	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.015	0.000	36.853	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.004	0.003	31.878	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.033	-0.016	35.428	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.003	-0.006	32.712	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.838	-0.918	36.771	-0.129	-0.129	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.849	-0.941	39.558	-0.105	-0.105	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.056	-0.019	40.461	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.023	0.000	39.526	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.028	0.008	37.026	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.014	-0.010	37.952	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.066	0.019	37.616	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.834	0.904	40.303	0.077	0.077	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.054	-0.034	39.410	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.034	0.018	43.170	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.057	-0.038	44.804	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.067	-0.017	47.131	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.018	0.023	48.080	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.022	-0.026	48.298	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.957	-0.968	49.391	-0.044	-0.044	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.821	-0.912	50.737	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.009	-0.008	43.768	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.010	0.011	48.118	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.042	-0.016	50.630	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.021	0.049	48.309	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.032	0.000	51.356	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.022	-0.015	45.901	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.842	-0.923	51.200	-0.061	-0.061	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.920	-0.963	54.082	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.058	-0.024	51.897	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.039	-0.037	49.949	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.019	0.007	52.874	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.866	0.942	56.435	0.049	0.049	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.907	0.962	52.137	0.061	0.061	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.051	-0.041	54.385	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.053	0.008	51.414	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.022	0.006	51.485	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.006	0.002	52.701	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.041	-0.024	47.473	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.001	0.003	46.105	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.027	-0.003	41.825	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.002	0.018	41.414	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.039	0.008	38.445	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.012	0.014	37.918	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.052	-0.046	38.535	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.043	0.031	40.548	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.027	-0.012	42.711	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.011	0.021	40.898	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.947	0.973	45.417	0.079	0.079	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.020	0.020	47.160	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.070	-0.035	49.195	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.039	0.017	50.863	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.903	0.934	48.322	0.066	0.066	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.021	0.020	47.004	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.010	0.031	46.339	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.064	-0.026	41.809	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.053	0.017	42.406	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.014	-0.007	40.851	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.006	0.023	38.213	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.022	-0.013	41.348	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.906	0.962	41.849	0.086	0.086	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.007	-0.010	43.455	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.904	0.971	44.018	0.089	0.089	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.018	-0.028	43.364	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.871	-0.922	46.317	-0.090	-0.090	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.058	-0.031	42.488	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.027	0.007	41.543	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.028	-0.023	35.738	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.013	-0.006	36.845	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.874	0.931	31.856	0.178	0.178	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.044	0.035	32.009	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.013	-0.001	28.714	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.974	0.991	29.195	0.210	0.210	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.010	0.004	29.010	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.975	0.972	28.017	0.207	0.207	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.022	0.027	30.349	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.016	-0.020	27.942	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.794	0.864	31.278	0.109	0.109	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.049	-0.014	25.758	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.038	0.016	27.415	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.004	-0.014	26.868	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.068	0.052	24.334	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.014	0.014	22.018	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.071	-0.046	17.585	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.003	-0.003	20.769	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.015	0.012	18.839	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.005	0.004	21.070	0.028	0.028	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.007	0.004	23.543	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.033	0.018	25.802	0.021	0.021	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.023	0.005	28.157	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.028	0.011	30.401	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.002	-0.001	34.224	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.033	0.018	34.728	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.050	-0.023	32.533	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.025	-0.003	27.311	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.054	-0.013	27.720	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.035	0.014	23.604	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.015	-0.005	19.297	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.014	0.006	19.302	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.100	0.052	16.057	0.023	0.023	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.054	-0.020	18.818	0.031	0.031	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.050	0.016	21.009	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.032	0.014	22.703	0.019	0.019	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.761	0.826	23.316	0.108	0.108	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.040	0.017	26.914	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.035	0.019	29.858	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.020	-0.026	31.171	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.041	-0.022	31.321	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.032	0.008	26.598	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.963	0.974	25.835	0.097	0.097	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.033	0.029	25.394	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.045	-0.034	26.086	0.019	0.019	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.004	-0.005	27.866	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.035	0.029	31.169	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.048	0.004	34.106	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.048	0.024	36.813	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.028	-0.007	32.202	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.046	0.012	33.628	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.031	0.012	34.833	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.055	-0.061	29.901	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.011	0.009	28.180	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.033	-0.019	25.714	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.012	-0.018	21.873	0.016	0.016	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.005	-0.011	20.375	-0.051	-0.051	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.054	-0.026	20.021	0.031	0.031	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.867	-0.938	20.034	-0.363	-0.363	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.016	-0.010	20.173	0.039	0.039	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.806	-0.901	21.431	-0.269	-0.269	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.067	-0.031	24.736	0.017	0.017	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.015	-0.005	24.615	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.019	-0.011	25.355	0.029	0.029	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.024	-0.005	26.336	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.008	0.006	26.218	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.020	0.029	28.275	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.044	0.043	30.134	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.011	-0.001	31.393	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.014	0.007	33.210	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.002	0.004	35.940	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.882	-0.946	34.247	-0.099	-0.099	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.005	0.000	35.928	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.004	-0.012	37.594	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.049	-0.029	35.903	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.029	0.028	34.606	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.054	-0.018	30.702	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.019	-0.005	30.153	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.044	0.017	32.098	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	-0.008	33.918	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.024	-0.006	34.581	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.721	-0.831	33.086	-0.126	-0.126	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.007	-0.024	32.110	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.920	-0.958	35.406	-0.103	-0.103	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.013	-0.002	37.772	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.001	-0.013	38.373	0.010	0.010	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.054	0.006	37.091	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.047	-0.023	30.587	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.061	0.011	35.024	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.052	-0.024	36.811	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.009	0.005	35.456	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.008	-0.002	40.420	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.721	-0.828	41.879	-0.078	-0.078	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.863	0.909	43.026	0.052	0.052	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.003	0.004	44.346	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.026	-0.024	44.987	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.003	0.003	44.022	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.027	-0.010	41.035	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.005	-0.006	40.693	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.026	0.013	35.711	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.015	-0.001	36.888	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.053	-0.028	34.417	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.847	-0.922	28.805	-0.085	-0.085	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.023	0.003	29.223	0.007	0.007	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.015	0.012	23.469	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.002	0.007	22.604	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.017	-0.015	22.057	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.014	0.016	21.115	0.008	0.008	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.057	0.021	18.418	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.020	0.006	17.241	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.014	-0.022	16.937	0.026	0.026	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.012	0.020	15.167	0.020	0.020	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.025	-0.017	12.348	0.016	0.016	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.018	0.006	12.136	0.048	0.048	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.005	-0.046	12.287	0.085	0.085	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.015	0.005	8.770	0.062	0.062	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.002	0.005	7.384	0.098	0.098	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.006	0.014	8.432	0.312	0.312	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.011	-0.010	5.396	0.262	0.262	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.060	-0.031	2.831	-0.462	0.971	0.330	-0.776	-0.986	-0.009
215	A	215	GLY	0	-0.019	0.009	4.935	1.188	1.173	0.000	-0.002	0.018	0.000
216	A	216	ASP	-1	-0.792	-0.916	7.824	0.780	0.780	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.946	0.963	10.381	-1.010	-1.010	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.066	-0.016	13.429	-0.129	-0.129	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.046	0.018	12.951	-0.052	-0.052	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.008	14.532	-0.046	-0.046	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.028	0.013	18.399	0.019	0.019	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.934	0.964	22.223	-0.191	-0.191	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.037	-0.016	25.046	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.078	0.018	25.922	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.042	-0.022	26.686	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.009	0.006	28.638	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.108	0.047	28.027	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.010	-0.024	30.330	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.887	-0.945	32.019	0.045	0.045	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.020	0.014	24.835	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.008	-0.006	29.715	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.051	0.030	31.117	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.046	-0.024	29.253	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.022	0.002	28.382	0.001	0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.088	-0.025	29.716	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.763	0.923	32.914	-0.046	-0.046	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.011	-0.024	28.543	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.027	-0.006	29.297	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.007	-0.014	22.484	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.867	-0.931	27.248	-0.060	-0.060	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.050	-0.016	28.433	0.009	0.009	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.006	0.013	24.010	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.003	-0.021	27.776	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.030	0.016	27.907	0.009	0.009	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.851	-0.930	27.793	-0.076	-0.076	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.031	-0.033	24.179	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.019	-0.012	23.087	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.888	-0.933	23.412	-0.067	-0.067	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.006	-0.008	20.649	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.021	17.686	-0.024	-0.024	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.021	0.025	18.760	0.010	0.010	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.021	-0.030	17.217	0.017	0.017	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.040	0.025	12.818	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.015	0.035	14.910	0.046	0.046	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.029	-0.014	17.688	0.035	0.035	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.046	-0.015	10.569	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.059	-0.086	11.613	0.051	0.051	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.014	0.027	13.736	0.054	0.054	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.001	-0.008	15.018	0.031	0.031	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.029	0.062	18.407	-0.033	-0.033	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.075	0.035	20.618	0.014	0.014	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.016	-0.015	21.649	0.010	0.010	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.882	-0.951	21.494	0.110	0.110	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.018	0.013	14.933	0.035	0.035	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.058	-0.038	20.108	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.012	0.008	23.128	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.011	-0.019	19.422	0.008	0.008	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.022	0.000	20.493	0.006	0.006	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.925	0.966	22.027	-0.065	-0.065	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.918	-0.968	24.142	0.129	0.129	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.018	-0.005	18.739	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.092	-0.035	23.418	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.062	-0.025	26.104	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.003	-0.001	26.522	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.005	0.014	25.195	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.010	-0.017	19.339	0.015	0.015	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.037	-0.031	22.389	0.012	0.012	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.013	0.011	23.184	0.018	0.018	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.913	0.971	17.477	-0.367	-0.367	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.005	-0.006	15.272	-0.027	-0.027	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.015	0.005	12.729	0.081	0.081	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.001	-0.004	7.010	-0.074	-0.074	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.035	-0.008	10.606	-0.157	-0.157	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.011	0.016	13.256	-0.106	-0.106	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.000	-0.005	15.965	0.046	0.046	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.008	-0.006	18.710	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.039	-0.017	18.149	0.007	0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.798	-0.896	15.293	-0.184	-0.184	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.740	-0.838	17.796	-0.109	-0.109	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.846	-0.916	18.115	-0.224	-0.224	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.037	-0.019	12.226	-0.068	-0.068	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.010	0.004	15.808	0.040	0.040	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.034	-0.009	15.264	-0.049	-0.049	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.017	0.012	14.570	-0.053	-0.053	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.829	-0.905	13.417	-0.518	-0.518	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.003	-0.007	9.797	-0.172	-0.172	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.023	0.011	9.483	-0.163	-0.163	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.936	0.982	10.553	0.622	0.622	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.061	-0.047	6.595	-0.344	-0.344	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.032	-0.016	5.456	-0.623	-0.623	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.020	-0.009	6.544	0.136	0.136	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.016	0.013	8.466	0.075	0.075	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.005	-0.010	9.549	0.215	0.215	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.011	-0.002	13.206	-0.068	-0.068	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.085	-0.038	15.640	0.016	0.016	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.856	-0.893	18.706	-0.296	-0.296	0.000	0.000	0.000	0.000
307	A	405	HOH	0	-0.062	-0.057	27.095	0.004	0.004	0.000	0.000	0.000	0.000
308	A	406	HOH	0	-0.086	-0.040	12.058	-0.020	-0.020	0.000	0.000	0.000	0.000
309	A	407	HOH	0	0.009	0.005	55.305	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	408	HOH	0	0.019	0.005	32.125	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	410	HOH	0	0.003	0.016	21.912	0.014	0.014	0.000	0.000	0.000	0.000
312	A	411	HOH	0	-0.072	-0.056	21.600	0.004	0.004	0.000	0.000	0.000	0.000
313	A	412	HOH	0	-0.034	-0.035	22.477	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	413	HOH	0	0.009	0.016	11.514	-0.058	-0.058	0.000	0.000	0.000	0.000
315	A	414	HOH	0	0.009	0.003	2.665	-1.008	0.346	0.313	-0.945	-0.723	-0.007
316	A	415	HOH	0	-0.047	-0.032	23.776	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	418	HOH	0	-0.005	0.006	32.981	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	421	HOH	0	-0.014	0.054	32.841	0.001	0.001	0.000	0.000	0.000	0.000
319	A	423	HOH	0	-0.017	-0.011	45.463	0.001	0.001	0.000	0.000	0.000	0.000
320	A	424	HOH	0	-0.009	-0.006	16.704	-0.017	-0.017	0.000	0.000	0.000	0.000
321	A	425	HOH	0	0.041	0.025	13.328	-0.050	-0.050	0.000	0.000	0.000	0.000
322	A	426	HOH	0	-0.028	-0.015	12.888	-0.044	-0.044	0.000	0.000	0.000	0.000
323	A	427	HOH	0	0.003	0.002	25.821	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	428	HOH	0	-0.029	-0.015	32.864	0.002	0.002	0.000	0.000	0.000	0.000
325	A	429	HOH	0	-0.026	-0.023	41.039	0.000	0.000	0.000	0.000	0.000	0.000
326	A	430	HOH	0	-0.003	-0.006	50.441	0.000	0.000	0.000	0.000	0.000	0.000
327	A	431	HOH	0	-0.014	-0.008	19.185	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	432	HOH	0	-0.039	-0.019	6.967	0.003	0.003	0.000	0.000	0.000	0.000
329	A	433	HOH	0	0.004	0.003	45.826	0.000	0.000	0.000	0.000	0.000	0.000
330	A	435	HOH	0	-0.021	-0.011	23.813	0.001	0.001	0.000	0.000	0.000	0.000
331	A	436	HOH	0	0.051	0.036	56.886	0.000	0.000	0.000	0.000	0.000	0.000
332	A	437	HOH	0	0.005	0.003	9.961	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	438	HOH	0	0.004	-0.004	15.732	-0.032	-0.032	0.000	0.000	0.000	0.000
334	A	440	HOH	0	0.021	0.009	20.652	0.014	0.014	0.000	0.000	0.000	0.000
335	A	441	HOH	0	-0.029	-0.018	15.352	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	442	HOH	0	-0.024	-0.009	21.230	0.001	0.001	0.000	0.000	0.000	0.000
337	A	443	HOH	0	0.033	0.012	25.278	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	444	HOH	0	0.008	0.001	53.375	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	445	HOH	0	-0.022	-0.007	10.794	-0.054	-0.054	0.000	0.000	0.000	0.000
340	A	446	HOH	0	0.009	0.002	56.808	-0.001	-0.001	0.000	0.000	0.000	0.000

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