FMO DATABASE

FMODB ID: K3K93

Calculation Name: 7VJW-A-Xray89

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 7VJW

Chain ID: A

ChEMBL ID:
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UniProt ID:
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Base Structure: X-ray

Registration Date: 2022-12-13

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	318
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4184562.959235
FMO2-HF: Nuclear repulsion	4063267.28215
FMO2-HF: Total energy	-121295.677086
FMO2-MP2: Total energy	-121636.441961

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.
-7.793	-4.633	0.84	-1.638	-2.362	-0.001

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 : -0.002 / q_NPA : -0.009

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	0.048	0.010	3.809	-2.993	-1.105	-0.019	-0.993	-0.876	0.004
4	A	4	ARG	1	0.940	0.973	6.794	0.489	0.489	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.833	0.899	10.087	-0.196	-0.196	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.041	-0.011	13.270	0.058	0.058	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.035	0.025	15.234	0.022	0.022	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.010	-0.009	19.020	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	-0.002	20.834	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.009	23.279	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.042	0.031	26.573	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.844	0.904	28.445	0.215	0.215	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.015	0.013	28.965	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.833	-0.897	28.310	-0.111	-0.111	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.110	-0.042	32.518	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.010	-0.001	34.961	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.026	0.012	33.596	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.023	-0.010	36.774	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.018	-0.014	39.911	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.010	-0.006	42.289	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.023	-0.006	44.635	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.050	-0.016	47.421	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.010	0.008	50.021	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.009	-0.004	49.978	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.031	0.006	44.859	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.030	0.015	42.545	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.043	-0.009	39.970	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.061	-0.030	36.616	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.034	0.009	38.975	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.030	-0.012	34.830	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.015	-0.013	38.355	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.025	0.011	36.050	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.768	-0.865	40.217	-0.078	-0.078	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.782	-0.866	43.138	-0.053	-0.053	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.028	-0.015	43.625	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.015	0.003	42.143	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.036	-0.024	39.629	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.042	0.017	40.485	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.009	0.004	38.947	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.877	0.921	41.733	0.012	0.012	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.038	-0.034	40.129	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.034	0.018	44.495	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.086	-0.039	45.902	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.077	-0.021	47.587	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.019	-0.007	48.694	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.004	-0.015	47.856	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.896	-0.947	48.906	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.835	-0.903	50.798	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.013	-0.012	43.960	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.005	0.010	47.552	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.063	-0.042	49.508	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.056	0.059	48.053	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.010	0.006	51.256	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.044	-0.019	45.928	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.882	-0.947	51.797	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.845	-0.887	54.733	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.005	-0.006	51.980	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.005	-0.008	51.110	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.001	0.010	54.431	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.771	0.857	57.829	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.831	0.931	53.029	0.009	0.009	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.029	-0.006	56.776	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.051	0.015	54.772	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.010	0.016	54.316	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.027	-0.012	54.506	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.004	0.000	49.319	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.021	0.015	49.574	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.015	0.002	44.868	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.031	-0.024	45.104	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.035	0.020	42.199	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.019	0.011	41.816	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.034	-0.027	42.497	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.028	0.029	45.566	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.004	0.004	46.716	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.047	-0.013	45.150	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.878	0.917	49.377	0.037	0.037	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.007	0.009	49.687	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.060	-0.039	52.151	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.008	-0.008	52.964	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.043	-0.019	50.726	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.018	0.004	49.949	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.012	0.015	47.625	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.006	0.014	43.120	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.013	-0.009	43.236	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.014	-0.009	41.771	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.053	-0.025	40.435	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.015	-0.011	43.057	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.925	0.971	43.651	0.048	0.048	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.007	-0.010	45.870	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.820	0.911	46.977	0.047	0.047	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.006	-0.011	46.608	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.832	-0.910	49.748	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.006	0.009	47.468	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.008	-0.010	45.297	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.028	-0.022	38.897	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.013	0.014	41.799	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.862	0.937	34.723	0.098	0.098	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.031	0.009	36.706	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.011	0.008	32.982	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	1.020	1.000	33.654	0.141	0.141	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.062	-0.055	33.204	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.917	0.950	29.715	0.160	0.160	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.018	0.007	33.669	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.012	-0.011	29.525	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.824	0.893	32.372	0.043	0.043	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.031	-0.008	26.773	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.025	0.001	28.361	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.006	-0.008	26.930	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.043	0.029	22.820	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.005	0.003	21.727	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.018	0.019	18.256	0.023	0.023	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.029	-0.019	21.606	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.040	0.020	21.258	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.003	0.001	23.318	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.005	25.563	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.029	0.018	27.853	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.050	-0.007	29.644	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.048	0.024	30.876	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.005	-0.002	36.118	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.044	0.023	37.993	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.043	-0.009	35.802	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.010	-0.028	30.792	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.065	-0.028	30.572	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.006	26.495	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.010	22.344	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.014	0.002	20.928	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.040	0.021	17.217	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.062	-0.017	19.499	0.036	0.036	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.053	0.020	20.014	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.017	0.021	21.958	0.026	0.026	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.745	0.848	19.892	-0.086	-0.086	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.058	0.022	24.374	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.066	-0.013	27.577	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.005	-0.017	29.449	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.034	-0.011	28.979	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.011	0.001	25.969	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.869	0.918	23.173	-0.104	-0.104	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.043	0.014	23.547	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.019	0.002	25.497	0.014	0.014	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.064	-0.039	27.377	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.069	0.047	30.859	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.046	0.010	33.627	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.050	0.025	37.282	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.009	-0.003	32.808	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.055	-0.016	34.628	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.054	0.013	36.112	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.035	-0.019	31.169	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.003	-0.005	31.018	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.019	-0.014	27.838	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.027	-0.033	25.204	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.022	0.014	22.677	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.066	-0.028	23.750	0.020	0.020	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.899	-0.936	23.731	-0.251	-0.251	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.035	-0.024	25.524	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.825	-0.921	26.572	-0.199	-0.199	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.098	-0.026	28.943	0.020	0.020	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.041	0.035	28.443	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.044	-0.025	28.188	0.012	0.012	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.061	0.022	28.982	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.016	0.012	28.206	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.006	0.029	29.745	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.041	0.032	31.705	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.034	0.023	32.210	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.810	0.909	34.008	0.019	0.019	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.037	0.026	35.907	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.914	-0.951	33.395	0.050	0.050	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.040	-0.021	33.560	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.057	0.012	34.875	0.005	0.005	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.055	-0.031	32.120	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.040	0.031	31.055	0.011	0.011	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.039	-0.004	28.180	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.006	-0.002	28.659	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.066	0.031	30.957	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.019	-0.004	33.543	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.061	-0.029	34.646	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.719	-0.838	34.359	-0.051	-0.051	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.014	-0.020	33.869	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.968	-0.967	37.228	-0.058	-0.058	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.011	0.002	39.151	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.009	-0.024	38.801	0.009	0.009	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.037	0.007	36.815	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.044	-0.012	32.073	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.058	0.024	34.708	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.051	-0.024	35.568	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.029	-0.005	33.575	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.028	0.005	39.182	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.720	-0.802	41.708	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.890	0.943	42.950	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.011	0.006	41.495	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.017	-0.012	44.327	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.014	-0.013	42.531	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.003	0.005	39.257	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.008	0.000	37.595	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.006	0.008	32.370	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.024	0.010	33.726	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.001	-0.005	29.334	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.819	-0.887	24.849	0.089	0.089	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.025	-0.044	25.404	0.012	0.012	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.012	-0.002	18.960	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.013	-0.012	19.998	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.003	-0.034	19.397	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.027	0.010	19.099	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.017	-0.015	16.988	-0.055	-0.055	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.008	0.011	14.488	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.026	-0.019	14.240	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.036	0.020	14.939	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.038	0.019	7.543	-0.073	-0.073	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.006	-0.003	10.007	-0.049	-0.049	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.033	-0.046	11.154	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.034	0.018	8.688	-0.085	-0.085	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.005	-0.004	6.521	-0.341	-0.341	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.045	-0.019	7.293	-0.079	-0.079	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.064	-0.017	8.754	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.067	-0.032	3.742	-1.271	-1.214	0.001	-0.038	-0.020	0.000
215	A	215	GLY	0	-0.008	0.008	4.845	-0.555	-0.365	-0.001	-0.010	-0.179	0.000
216	A	216	ASP	-1	-0.875	-0.943	5.387	1.964	1.964	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.995	0.960	7.282	-0.123	-0.123	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.095	-0.043	8.430	-0.191	-0.191	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.034	0.016	9.328	-0.027	-0.027	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.027	0.004	13.250	-0.051	-0.051	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.037	-0.025	16.214	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.884	0.946	19.915	-0.182	-0.182	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.022	-0.011	22.890	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.048	-0.006	23.506	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.062	-0.027	24.823	0.015	0.015	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.008	-0.018	27.468	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.070	0.019	27.121	0.009	0.009	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.014	-0.014	29.206	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.825	-0.887	29.844	0.048	0.048	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.015	-0.007	21.822	0.010	0.010	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.043	0.018	26.916	0.016	0.016	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.008	0.001	28.641	0.007	0.007	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.012	-0.004	25.595	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.070	0.036	24.620	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.009	25.693	0.008	0.008	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.794	0.900	28.397	-0.082	-0.082	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.020	-0.010	23.517	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.032	-0.009	24.449	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.004	-0.011	18.263	0.006	0.006	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.870	-0.889	24.097	0.026	0.026	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.003	0.013	25.150	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.033	-0.019	22.942	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.019	-0.048	26.567	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.011	-0.016	27.495	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.827	-0.889	28.015	-0.068	-0.068	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.017	0.004	23.725	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.026	-0.011	23.429	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.836	-0.917	23.877	-0.112	-0.112	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.065	-0.029	21.308	-0.022	-0.022	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.021	-0.015	17.884	-0.030	-0.030	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.044	0.035	19.738	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.012	0.008	19.655	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.026	0.027	14.040	-0.031	-0.031	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.079	-0.048	16.691	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.037	-0.005	18.969	0.020	0.020	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.032	-0.013	13.519	0.018	0.018	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.063	-0.037	13.660	0.006	0.006	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.014	0.006	16.485	0.023	0.023	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.050	-0.013	16.266	0.029	0.029	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.123	0.066	19.197	-0.020	-0.020	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.083	0.030	20.666	0.018	0.018	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.014	-0.014	21.524	0.020	0.020	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.837	-0.897	20.938	0.011	0.011	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.007	0.020	14.020	0.058	0.058	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.068	-0.028	18.719	0.035	0.035	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.005	0.013	21.203	0.026	0.026	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.027	0.008	16.696	0.033	0.033	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.003	0.001	16.439	0.042	0.042	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.948	0.967	18.262	-0.079	-0.079	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.893	-0.933	19.466	0.230	0.230	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.001	-0.008	13.599	0.033	0.033	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.041	-0.005	17.711	0.030	0.030	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.085	-0.030	20.320	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.019	-0.003	19.300	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.020	0.019	17.940	0.018	0.018	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.021	-0.019	10.500	-0.052	-0.052	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.061	-0.038	14.277	0.038	0.038	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.001	0.005	14.430	0.009	0.009	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.914	0.976	10.118	-0.799	-0.799	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.010	-0.012	6.705	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.007	0.012	6.311	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.039	0.017	2.451	-0.982	-0.178	0.788	-0.670	-0.921	-0.004
283	A	283	GLY	0	-0.039	-0.010	3.373	0.529	0.696	0.071	0.091	-0.330	-0.001
284	A	284	SER	0	-0.025	0.002	4.332	-1.092	-1.038	0.000	-0.018	-0.036	0.000
285	A	285	ALA	0	0.019	-0.009	7.625	0.024	0.024	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.033	-0.015	10.689	-0.174	-0.174	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.010	0.005	11.223	0.067	0.067	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.798	-0.886	10.943	0.136	0.136	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.739	-0.838	13.061	0.053	0.053	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.804	-0.888	15.179	0.016	0.016	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.014	-0.011	11.174	-0.055	-0.055	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.048	-0.026	15.103	0.011	0.011	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.077	0.012	16.007	-0.054	-0.054	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.024	0.002	16.813	-0.056	-0.056	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.830	-0.903	14.899	-0.375	-0.375	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.031	0.022	11.373	-0.097	-0.097	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.004	-0.004	13.257	-0.104	-0.104	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.813	0.898	14.655	0.540	0.540	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.127	-0.066	9.808	0.116	0.116	0.000	0.000	0.000	0.000
300	A	300	CYS	-1	-0.916	-0.930	8.969	-1.900	-1.900	0.000	0.000	0.000	0.000
301	A	403	HOH	0	-0.003	-0.003	20.114	0.002	0.002	0.000	0.000	0.000	0.000
302	A	405	HOH	0	0.036	0.017	21.865	0.010	0.010	0.000	0.000	0.000	0.000
303	A	410	HOH	0	-0.029	-0.032	34.091	0.000	0.000	0.000	0.000	0.000	0.000
304	A	414	HOH	0	-0.022	-0.019	20.234	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	415	HOH	0	-0.050	-0.050	21.677	0.006	0.006	0.000	0.000	0.000	0.000
306	A	417	HOH	0	-0.017	-0.023	32.493	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	419	HOH	0	-0.025	-0.031	42.882	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	421	HOH	0	-0.061	-0.051	20.804	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	423	HOH	0	-0.057	-0.040	40.897	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	424	HOH	0	0.005	0.008	41.532	0.002	0.002	0.000	0.000	0.000	0.000
311	A	425	HOH	0	-0.020	-0.019	26.581	0.008	0.008	0.000	0.000	0.000	0.000
312	A	427	HOH	0	-0.018	-0.018	33.751	0.004	0.004	0.000	0.000	0.000	0.000
313	A	429	HOH	0	0.032	0.017	37.444	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	430	HOH	0	-0.015	-0.028	45.699	0.000	0.000	0.000	0.000	0.000	0.000
315	A	431	HOH	0	-0.029	-0.026	22.924	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	432	HOH	0	0.026	0.016	17.370	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	433	HOH	0	-0.018	-0.018	14.924	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	435	HOH	0	-0.003	-0.004	23.964	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)