FMO DATABASE

FMODB ID: 1JZ5Z

Calculation Name: 7MHJ-A-Xray89

Preferred Name:

Target Type:

Ligand Name: zinc ion

ligand 3-letter code: ZN

PDB ID: 7MHJ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-07-04

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	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. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4544858.153922
FMO2-HF: Nuclear repulsion	4418306.164432
FMO2-HF: Total energy	-126551.98949
FMO2-MP2: Total energy	-126907.352725

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.
-5.785	-1.841	0.419	-2.101	-2.263	-0.007

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 : -0.015 / q_NPA : -0.003

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	0.008	0.004	3.799	-2.226	-0.265	-0.017	-1.056	-0.888	0.005
4	A	4	ARG	1	0.937	0.964	6.743	1.570	1.570	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.814	0.897	9.958	0.403	0.403	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.012	0.013	8.625	0.130	0.130	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.032	0.029	13.314	0.086	0.086	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.012	0.001	15.724	-0.089	-0.089	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.022	0.004	16.306	0.039	0.039	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.035	0.002	18.887	0.022	0.022	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.038	22.249	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.839	0.888	23.317	0.369	0.369	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.030	0.022	25.407	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.824	-0.886	24.315	-0.323	-0.323	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.069	-0.023	28.578	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.023	-0.002	30.926	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.037	0.018	30.628	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.005	0.017	33.518	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.024	-0.014	37.160	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.014	-0.011	39.445	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.048	0.031	42.209	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.040	0.009	45.349	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.001	0.004	48.346	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.016	-0.022	48.995	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.027	0.009	44.004	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.002	-0.024	41.092	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.052	-0.023	38.857	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.040	-0.023	34.921	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.032	0.013	36.955	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.023	-0.009	31.591	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.016	-0.017	35.340	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.006	-0.004	32.377	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.777	-0.879	36.453	-0.144	-0.144	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.842	-0.894	38.993	-0.113	-0.113	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.013	-0.003	40.636	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.004	39.293	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.004	0.008	37.253	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	-0.002	38.143	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.034	0.023	37.779	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.883	0.914	40.419	0.100	0.100	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.062	-0.045	39.808	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.039	0.016	43.085	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.062	-0.034	44.756	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.056	-0.012	47.113	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.006	-0.020	48.197	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.032	-0.017	47.522	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.948	-0.960	49.133	-0.060	-0.060	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.761	-0.847	50.570	-0.072	-0.072	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.015	0.015	43.924	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.000	0.017	47.928	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.077	-0.048	50.143	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.002	0.031	48.020	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.011	-0.006	51.263	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.034	-0.022	45.706	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.877	-0.941	50.852	-0.079	-0.079	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.834	-0.920	53.486	-0.060	-0.060	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.118	-0.068	51.083	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.028	-0.028	49.690	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.029	0.024	52.839	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.865	0.947	56.314	0.067	0.067	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.813	0.933	51.147	0.081	0.081	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.048	0.013	54.773	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.014	0.008	51.858	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.013	0.001	51.413	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.039	-0.020	52.607	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.002	-0.001	46.972	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.025	-0.016	46.249	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.027	0.005	41.611	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.009	-0.001	41.775	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.037	0.015	38.541	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.035	0.018	38.034	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.030	-0.020	38.681	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.037	-0.011	40.977	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.017	-0.015	42.962	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.027	0.028	40.918	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.907	0.953	45.628	0.087	0.087	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.033	0.023	46.616	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.037	-0.024	48.934	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.014	-0.002	49.515	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.031	-0.015	48.298	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.021	0.000	47.207	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.001	0.014	46.175	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.006	0.017	41.316	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.006	-0.001	41.960	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.021	-0.006	40.856	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.007	0.007	38.268	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.030	-0.018	41.667	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.881	0.932	41.746	0.107	0.107	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.011	-0.020	43.478	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.821	0.898	44.114	0.100	0.100	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.004	-0.013	42.683	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.832	-0.928	45.945	-0.099	-0.099	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.056	-0.017	42.401	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.026	-0.007	40.738	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.047	-0.035	34.471	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.018	0.012	36.828	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.868	0.933	30.062	0.219	0.219	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.030	0.022	31.854	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.036	-0.006	28.442	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.869	0.909	27.595	0.247	0.247	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.069	-0.044	28.805	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.953	0.970	26.937	0.255	0.255	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.010	0.015	30.563	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.009	-0.012	27.567	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.817	0.900	30.894	0.141	0.141	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.026	0.005	25.730	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.059	0.023	27.499	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	-0.001	26.898	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.032	0.012	24.043	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.002	0.015	22.193	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.025	-0.029	17.902	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.027	-0.011	20.970	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.032	0.018	19.298	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.011	0.015	21.580	0.036	0.036	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.007	23.924	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.025	0.030	26.114	0.025	0.025	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.034	-0.006	28.500	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.031	-0.003	30.672	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.007	-0.007	34.721	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.051	0.028	35.340	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.051	-0.010	32.938	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.002	-0.026	27.604	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.023	0.002	28.293	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.054	0.029	24.178	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.044	-0.015	19.652	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.008	0.012	19.594	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.007	-0.002	16.423	0.031	0.031	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.018	0.007	19.261	0.020	0.020	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.036	0.007	21.139	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.001	0.031	22.727	0.022	0.022	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.706	0.817	23.329	0.199	0.199	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.044	0.012	26.809	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.068	0.001	29.699	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.030	0.005	31.088	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.008	0.004	31.065	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.015	0.007	26.776	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.875	0.935	26.015	0.174	0.174	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.028	0.016	25.515	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.027	-0.018	26.532	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.028	-0.008	28.214	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.063	0.044	31.481	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.062	0.021	34.494	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.040	0.016	37.263	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.032	-0.017	32.493	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.045	-0.013	33.851	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.058	0.021	35.464	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.061	-0.028	30.035	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.008	-0.002	28.709	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.022	26.086	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.041	-0.034	21.894	0.020	0.020	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.030	0.003	20.847	-0.065	-0.065	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.043	-0.015	20.068	0.034	0.034	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.931	-0.956	20.206	-0.359	-0.359	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.029	0.008	19.544	0.044	0.044	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.746	-0.863	21.199	-0.280	-0.280	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.071	-0.026	24.246	0.029	0.029	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.003	0.005	24.604	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.032	-0.025	25.527	0.034	0.034	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.049	0.009	26.460	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.011	0.012	26.566	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.006	0.024	28.479	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.034	0.031	30.370	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.008	0.006	31.618	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.001	0.000	33.421	0.012	0.012	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.025	0.002	35.979	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.833	-0.876	34.243	-0.147	-0.147	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.020	0.006	36.172	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.009	-0.012	37.783	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.020	-0.016	36.325	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.010	0.017	34.439	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.044	-0.005	31.306	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.027	-0.026	30.501	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.030	0.014	32.173	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.036	-0.001	33.705	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.004	34.558	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.728	-0.830	33.113	-0.160	-0.160	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.011	-0.021	31.926	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.927	-0.947	35.412	-0.122	-0.122	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.004	0.004	37.701	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.038	-0.036	38.132	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.035	-0.003	36.837	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.052	-0.008	30.744	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.048	0.018	34.910	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.041	0.000	36.654	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.014	0.008	35.012	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.054	0.028	40.340	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.690	-0.799	41.714	-0.104	-0.104	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.893	0.944	42.994	0.077	0.077	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.004	-0.002	44.222	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.015	-0.018	44.795	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.007	-0.002	44.073	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.028	0.031	41.282	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.003	0.007	40.740	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.005	0.002	35.311	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.002	-0.005	36.635	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.033	0.004	33.681	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.809	-0.872	28.850	-0.160	-0.160	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.001	-0.020	29.414	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	-0.010	23.197	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.018	-0.006	22.443	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.033	-0.022	21.979	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.037	0.011	20.557	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.009	0.003	18.329	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.002	0.017	17.070	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.011	-0.011	16.750	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.017	0.017	14.769	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.017	-0.014	12.305	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.018	0.007	11.864	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.004	-0.027	12.286	0.056	0.056	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.026	0.016	8.649	0.032	0.032	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.004	-0.003	7.434	-0.070	-0.070	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.030	-0.007	8.054	0.220	0.220	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.051	-0.023	5.558	0.220	0.220	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.039	-0.031	2.781	-3.321	-1.341	0.437	-1.040	-1.378	-0.012
215	A	215	GLY	0	0.015	0.023	4.601	0.934	0.937	-0.001	-0.005	0.003	0.000
216	A	216	ASP	-1	-0.864	-0.938	7.293	0.420	0.420	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.916	0.936	10.049	-0.928	-0.928	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.070	-0.037	13.058	-0.058	-0.058	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.010	0.008	12.556	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.001	0.013	14.396	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.008	-0.003	18.117	0.014	0.014	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.959	0.977	21.828	-0.143	-0.143	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.047	-0.015	24.606	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.055	0.005	25.003	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.069	-0.042	26.671	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.008	-0.016	28.786	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.108	0.036	27.783	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.014	-0.001	30.413	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.822	-0.889	32.010	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.052	-0.029	24.436	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.060	0.025	29.510	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.022	-0.010	31.020	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.013	-0.001	29.157	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.008	0.004	28.202	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.010	-0.019	29.411	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.903	0.974	32.552	0.009	0.009	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.005	-0.006	28.562	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.026	-0.001	29.146	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.023	0.000	22.706	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.851	-0.865	26.770	-0.112	-0.112	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.016	0.001	27.994	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.008	-0.007	23.852	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.031	0.004	27.893	0.012	0.012	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.018	-0.020	27.647	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.813	-0.893	27.325	-0.115	-0.115	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.008	0.003	24.038	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.002	0.004	22.836	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.809	-0.863	22.898	-0.097	-0.097	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.018	-0.002	19.866	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.026	-0.011	17.703	-0.032	-0.032	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.020	0.027	18.269	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.013	-0.016	16.474	0.021	0.021	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.031	0.018	12.192	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.034	-0.012	14.934	0.048	0.048	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	-0.021	17.509	0.039	0.039	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.040	-0.012	9.087	-0.020	-0.020	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.037	-0.038	11.503	0.070	0.070	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.005	0.015	13.856	0.058	0.058	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.014	0.005	14.757	0.019	0.019	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.031	0.036	18.237	-0.040	-0.040	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.055	0.018	20.382	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.000	-0.008	21.652	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.754	-0.839	21.496	0.060	0.060	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.016	0.012	14.798	0.022	0.022	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.063	-0.034	19.959	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.006	0.002	22.992	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.000	-0.002	19.449	0.017	0.017	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.010	-0.005	20.210	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.895	0.958	21.762	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.837	-0.912	23.940	0.046	0.046	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.013	0.004	18.247	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.053	-0.015	22.875	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.117	-0.057	25.620	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.090	-0.062	25.853	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.003	0.014	24.583	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.008	-0.011	16.734	0.016	0.016	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.037	-0.028	21.086	0.021	0.021	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.008	0.007	22.277	0.018	0.018	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.909	0.982	16.431	-0.268	-0.268	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.013	-0.022	14.526	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.007	0.010	12.203	0.071	0.071	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.008	0.010	6.808	-0.093	-0.093	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.006	0.000	10.009	-0.139	-0.139	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.026	-0.006	12.456	-0.032	-0.032	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.038	0.005	15.394	0.046	0.046	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.049	-0.015	18.251	0.014	0.014	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.033	0.017	17.639	-0.018	-0.018	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.771	-0.873	15.579	-0.390	-0.390	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.725	-0.813	17.607	-0.228	-0.228	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.762	-0.831	17.990	-0.339	-0.339	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.013	0.001	12.004	-0.079	-0.079	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.004	0.004	15.718	0.053	0.053	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	0.000	15.170	-0.073	-0.073	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.021	0.008	14.660	-0.045	-0.045	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.718	-0.805	13.721	-0.626	-0.626	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.025	0.017	9.741	-0.184	-0.184	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.051	0.027	9.568	-0.186	-0.186	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.843	0.933	10.449	0.639	0.639	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.022	-0.030	6.829	-0.424	-0.424	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.066	-0.033	5.548	-0.770	-0.770	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.061	-0.048	6.606	0.292	0.292	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.012	0.008	8.805	0.048	0.048	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.027	-0.010	9.231	0.192	0.192	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.036	-0.014	12.755	-0.071	-0.071	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.041	-0.034	14.854	0.049	0.049	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.831	-0.888	18.451	-0.363	-0.363	0.000	0.000	0.000	0.000
307	A	401	HOH	0	0.011	0.002	40.652	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	402	HOH	0	-0.008	-0.025	22.911	0.011	0.011	0.000	0.000	0.000	0.000
309	A	403	HOH	0	-0.028	-0.033	42.504	0.001	0.001	0.000	0.000	0.000	0.000
310	A	404	HOH	0	-0.020	-0.023	36.981	0.003	0.003	0.000	0.000	0.000	0.000
311	A	405	HOH	0	-0.020	-0.035	15.991	-0.028	-0.028	0.000	0.000	0.000	0.000
312	A	406	HOH	0	-0.008	-0.006	28.334	0.007	0.007	0.000	0.000	0.000	0.000
313	A	407	HOH	0	-0.042	-0.036	40.154	0.002	0.002	0.000	0.000	0.000	0.000
314	A	409	HOH	0	-0.015	-0.006	15.456	-0.015	-0.015	0.000	0.000	0.000	0.000
315	A	410	HOH	0	-0.033	-0.043	21.214	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	411	HOH	0	-0.018	-0.018	29.543	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	412	HOH	0	0.013	0.000	34.556	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	413	HOH	0	0.012	0.006	18.543	-0.031	-0.031	0.000	0.000	0.000	0.000
319	A	414	HOH	0	-0.026	-0.022	24.610	0.008	0.008	0.000	0.000	0.000	0.000
320	A	415	HOH	0	-0.060	-0.050	28.239	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	416	HOH	0	0.022	0.010	16.413	0.032	0.032	0.000	0.000	0.000	0.000
322	A	417	HOH	0	-0.038	-0.038	41.205	0.000	0.000	0.000	0.000	0.000	0.000
323	A	418	HOH	0	-0.042	-0.038	23.089	0.002	0.002	0.000	0.000	0.000	0.000
324	A	420	HOH	0	-0.016	-0.022	21.739	0.017	0.017	0.000	0.000	0.000	0.000
325	A	421	HOH	0	-0.002	-0.018	29.295	0.004	0.004	0.000	0.000	0.000	0.000
326	A	422	HOH	0	-0.026	-0.023	35.387	0.003	0.003	0.000	0.000	0.000	0.000
327	A	424	HOH	0	0.007	0.004	42.004	0.000	0.000	0.000	0.000	0.000	0.000
328	A	425	HOH	0	-0.026	-0.033	30.276	0.004	0.004	0.000	0.000	0.000	0.000
329	A	426	HOH	0	-0.023	-0.031	31.825	0.005	0.005	0.000	0.000	0.000	0.000
330	A	427	HOH	0	-0.020	-0.039	16.477	-0.021	-0.021	0.000	0.000	0.000	0.000
331	A	429	HOH	0	-0.016	-0.010	21.588	0.011	0.011	0.000	0.000	0.000	0.000
332	A	430	HOH	0	-0.020	-0.029	33.296	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	431	HOH	0	-0.015	-0.007	13.753	-0.060	-0.060	0.000	0.000	0.000	0.000
334	A	432	HOH	0	0.049	0.022	13.266	-0.068	-0.068	0.000	0.000	0.000	0.000
335	A	433	HOH	0	-0.002	-0.007	21.647	0.002	0.002	0.000	0.000	0.000	0.000
336	A	434	HOH	0	-0.063	-0.050	21.147	0.003	0.003	0.000	0.000	0.000	0.000
337	A	435	HOH	0	0.027	0.021	46.691	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	436	HOH	0	0.008	-0.005	23.295	0.002	0.002	0.000	0.000	0.000	0.000
339	A	437	HOH	0	-0.062	-0.054	29.328	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	438	HOH	0	-0.043	-0.035	35.543	0.004	0.004	0.000	0.000	0.000	0.000
341	A	439	HOH	0	-0.018	-0.010	18.150	0.017	0.017	0.000	0.000	0.000	0.000
342	A	440	HOH	0	-0.021	-0.028	31.775	0.004	0.004	0.000	0.000	0.000	0.000
343	A	441	HOH	0	-0.047	-0.031	27.042	0.001	0.001	0.000	0.000	0.000	0.000
344	A	442	HOH	0	-0.004	-0.010	29.246	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	443	HOH	0	0.002	-0.007	41.519	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	444	HOH	0	-0.020	-0.018	41.601	0.002	0.002	0.000	0.000	0.000	0.000
347	A	445	HOH	0	-0.041	-0.028	8.032	0.053	0.053	0.000	0.000	0.000	0.000
348	A	446	HOH	0	-0.045	-0.041	54.336	0.000	0.000	0.000	0.000	0.000	0.000
349	A	447	HOH	0	-0.014	-0.009	11.947	-0.072	-0.072	0.000	0.000	0.000	0.000
350	A	448	HOH	0	-0.008	-0.007	11.533	-0.043	-0.043	0.000	0.000	0.000	0.000
351	A	449	HOH	0	0.001	-0.006	22.436	0.004	0.004	0.000	0.000	0.000	0.000
352	A	450	HOH	0	-0.028	-0.028	18.433	0.011	0.011	0.000	0.000	0.000	0.000
353	A	451	HOH	0	-0.001	-0.007	25.277	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	452	HOH	0	0.011	0.005	39.272	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	453	HOH	0	0.030	0.016	34.814	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	454	HOH	0	-0.005	-0.010	46.149	0.000	0.000	0.000	0.000	0.000	0.000
357	A	456	HOH	0	-0.059	-0.038	26.740	0.007	0.007	0.000	0.000	0.000	0.000
358	A	457	HOH	0	-0.030	-0.026	22.878	0.005	0.005	0.000	0.000	0.000	0.000
359	A	458	HOH	0	-0.015	-0.022	20.623	0.018	0.018	0.000	0.000	0.000	0.000
360	A	460	HOH	0	-0.017	-0.026	45.703	0.001	0.001	0.000	0.000	0.000	0.000
361	A	461	HOH	0	-0.045	-0.040	24.329	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	462	HOH	0	-0.021	-0.028	28.047	0.006	0.006	0.000	0.000	0.000	0.000
363	A	464	HOH	0	-0.048	-0.041	36.680	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	465	HOH	0	-0.018	-0.011	26.719	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	467	HOH	0	-0.005	-0.001	43.039	0.002	0.002	0.000	0.000	0.000	0.000

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