FMO DATABASE

FMODB ID: VRVR1

Calculation Name: 7VK4-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VK4

Chain ID: A

ChEMBL ID:

UniProt ID:

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	305
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4105387.596462
FMO2-HF: Nuclear repulsion	3985460.441031
FMO2-HF: Total energy	-119927.15543
FMO2-MP2: Total energy	-120264.271474

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.
-1.417	2.664	0.193	-1.842	-2.431	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 : 0.005 / q_NPA : -0.008

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	0.017	0.014	3.847	-0.257	1.728	-0.023	-1.084	-0.878	0.003
4	A	4	ARG	1	0.933	0.978	7.011	0.616	0.616	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.875	0.906	9.675	-0.116	-0.116	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.061	-0.032	13.028	-0.099	-0.099	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.007	0.017	15.438	0.044	0.044	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.014	-0.004	19.245	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.012	-0.016	21.224	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.012	-0.022	23.516	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.022	0.023	26.609	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.825	0.878	29.108	0.017	0.017	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.036	0.022	29.358	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.836	-0.899	28.338	-0.061	-0.061	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.094	-0.037	32.461	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.018	-0.003	35.148	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.021	0.011	33.287	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.027	-0.013	36.580	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.023	0.012	39.385	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.022	-0.016	41.514	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.021	-0.008	43.939	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.042	-0.016	46.645	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.015	0.016	49.114	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.001	-0.013	49.061	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.024	0.008	44.374	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.005	0.001	41.714	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.036	-0.007	39.401	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.057	-0.028	35.745	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.037	0.012	38.318	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.018	0.001	34.967	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.023	-0.020	38.466	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.006	-0.001	36.445	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.812	-0.901	40.613	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.801	-0.884	43.615	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.037	-0.020	44.130	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.012	0.006	42.052	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.005	0.006	39.816	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.033	0.012	40.277	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.034	0.012	38.765	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.841	0.899	41.526	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.023	-0.030	39.688	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.034	0.018	44.002	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.080	-0.038	45.377	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.079	-0.025	47.146	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.003	-0.018	48.185	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.022	-0.020	47.207	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.923	-0.962	48.251	0.009	0.009	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.835	-0.888	50.374	0.013	0.013	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.011	0.002	43.428	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.009	0.015	47.218	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.069	-0.047	49.101	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.039	0.053	47.654	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.016	0.006	51.009	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.050	-0.018	45.735	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.885	-0.951	51.826	0.021	0.021	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.852	-0.890	54.739	0.011	0.011	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.003	-0.010	51.731	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.027	-0.021	51.470	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.007	0.005	54.400	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.771	0.858	57.510	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.846	0.954	52.229	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.021	-0.009	56.456	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.032	-0.001	54.566	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.008	0.014	54.050	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.031	-0.012	54.018	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	0.008	48.962	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.005	0.014	48.147	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.037	0.007	44.360	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.014	-0.010	44.433	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.059	0.032	41.732	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.013	0.003	41.220	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.003	-0.002	41.992	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.028	0.001	45.202	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.009	0.007	46.407	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.029	-0.011	44.750	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.879	0.925	49.239	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.012	0.009	49.598	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.062	-0.041	52.128	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.003	-0.010	52.909	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.031	-0.009	50.883	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.029	-0.003	49.972	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.015	0.019	47.673	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.009	0.015	43.347	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.031	-0.017	43.324	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.012	0.006	41.864	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.033	-0.014	39.893	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.032	-0.012	43.100	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.908	0.952	44.200	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.012	0.000	46.012	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.854	0.931	47.195	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.006	-0.013	46.787	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.838	-0.914	49.969	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.041	-0.006	47.774	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.042	0.007	45.818	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.020	-0.018	38.964	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.003	-0.001	42.265	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.874	0.938	37.010	0.032	0.032	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.019	0.019	37.148	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.025	-0.004	33.638	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.992	0.980	33.550	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.078	-0.051	33.810	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.904	0.954	30.316	-0.057	-0.057	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.023	0.011	33.950	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.017	-0.011	30.092	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.814	0.886	32.880	-0.065	-0.065	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.033	-0.014	27.192	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.006	-0.014	28.670	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.003	-0.007	27.251	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.012	0.008	23.095	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.007	0.003	22.019	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.008	0.004	18.512	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.008	0.001	21.795	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.032	0.009	21.498	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.007	0.002	23.429	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.005	25.131	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.026	0.015	27.148	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.055	-0.010	28.888	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.047	0.025	29.683	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.000	0.000	34.987	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.035	0.017	37.248	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.055	-0.014	34.846	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.017	-0.030	30.181	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.060	-0.025	29.270	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	0.004	25.254	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.007	21.761	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.019	-0.003	20.197	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.094	0.058	17.371	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.072	-0.025	19.405	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.066	0.022	20.297	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.030	0.012	22.199	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.762	0.856	20.435	-0.182	-0.182	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.056	0.018	24.840	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.067	-0.010	28.036	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.018	-0.025	29.823	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.021	-0.004	29.330	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.018	0.005	26.071	0.010	0.010	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.932	0.955	19.436	-0.125	-0.125	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.013	0.000	23.470	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.030	-0.011	24.666	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.056	-0.034	26.378	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.059	0.041	30.007	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.046	0.006	32.511	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.051	0.022	36.023	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.001	0.003	32.069	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.070	-0.022	34.004	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.055	-0.002	35.923	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.041	-0.022	30.852	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.008	-0.009	31.103	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.021	-0.020	27.892	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.038	-0.038	25.604	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.043	0.016	23.282	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.010	24.455	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.823	-0.926	24.489	0.076	0.076	0.000	0.000	0.000	0.000
154	A	154	NME	0	-0.027	-0.001	25.610	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	154	ACE	0	0.041	-0.001	25.751	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.913	-0.962	26.420	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	156	CYS	0	-0.081	-0.009	29.823	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	157	VAL	0	0.024	0.019	29.303	0.005	0.005	0.000	0.000	0.000	0.000
159	A	158	SER	0	-0.029	-0.018	28.842	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	PHE	0	0.029	0.008	29.485	0.003	0.003	0.000	0.000	0.000	0.000
161	A	160	CYS	0	0.037	0.016	28.484	0.002	0.002	0.000	0.000	0.000	0.000
162	A	161	TYR	0	-0.012	0.013	29.772	0.006	0.006	0.000	0.000	0.000	0.000
163	A	162	MET	0	0.019	0.028	31.755	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	163	HIS	0	0.030	0.016	32.000	0.008	0.008	0.000	0.000	0.000	0.000
165	A	164	HIS	0	0.008	0.004	33.884	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	165	MET	0	0.005	0.019	35.708	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.922	-0.955	32.234	0.026	0.026	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.012	-0.002	33.541	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	168	PRO	0	0.036	0.010	34.180	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	169	THR	0	-0.051	-0.032	31.583	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	170	GLY	0	0.020	0.017	30.208	0.005	0.005	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.021	0.006	27.527	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	HIS	0	-0.016	-0.013	28.275	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	173	ALA	0	0.064	0.022	31.136	0.008	0.008	0.000	0.000	0.000	0.000
175	A	174	GLY	0	0.035	0.006	33.662	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.018	0.003	34.953	0.004	0.004	0.000	0.000	0.000	0.000
177	A	176	ASP	-1	-0.711	-0.832	34.518	0.050	0.050	0.000	0.000	0.000	0.000
178	A	177	LEU	0	-0.026	-0.026	33.956	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.978	-0.976	37.455	0.038	0.038	0.000	0.000	0.000	0.000
180	A	179	GLY	0	-0.006	-0.004	39.290	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	180	ASN	0	-0.019	-0.027	38.888	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	181	PHE	0	0.058	0.016	37.066	0.002	0.002	0.000	0.000	0.000	0.000
183	A	182	TYR	0	-0.066	-0.023	32.319	0.005	0.005	0.000	0.000	0.000	0.000
184	A	183	GLY	0	0.049	0.018	34.873	0.000	0.000	0.000	0.000	0.000	0.000
185	A	184	PRO	0	-0.062	-0.028	35.817	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	185	PHE	0	-0.028	-0.009	33.754	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	186	VAL	0	0.021	-0.004	39.320	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.745	-0.834	41.690	0.029	0.029	0.000	0.000	0.000	0.000
189	A	188	ARG	1	0.886	0.936	42.911	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	189	GLN	0	0.023	0.013	40.792	0.002	0.002	0.000	0.000	0.000	0.000
191	A	190	THR	0	-0.013	-0.012	44.032	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	191	ALA	0	-0.018	-0.016	42.244	0.001	0.001	0.000	0.000	0.000	0.000
193	A	192	GLN	0	-0.002	0.008	39.424	0.004	0.004	0.000	0.000	0.000	0.000
194	A	193	ALA	0	-0.008	-0.007	37.510	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	ALA	0	0.028	0.017	32.643	0.001	0.001	0.000	0.000	0.000	0.000
196	A	195	GLY	0	0.012	0.005	33.980	0.000	0.000	0.000	0.000	0.000	0.000
197	A	196	THR	0	-0.012	-0.016	29.636	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	197	ASP	-1	-0.859	-0.917	25.539	0.153	0.153	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.034	-0.046	26.040	0.004	0.004	0.000	0.000	0.000	0.000
200	A	199	THR	0	-0.021	-0.009	19.520	0.005	0.005	0.000	0.000	0.000	0.000
201	A	200	ILE	0	0.006	0.003	20.500	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	201	THR	0	0.012	-0.035	19.961	0.040	0.040	0.000	0.000	0.000	0.000
203	A	202	VAL	0	-0.001	-0.001	19.672	0.032	0.032	0.000	0.000	0.000	0.000
204	A	203	ASN	0	-0.002	-0.017	17.378	0.018	0.018	0.000	0.000	0.000	0.000
205	A	204	VAL	0	0.010	0.017	15.125	0.057	0.057	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.014	-0.007	14.719	0.077	0.077	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.038	0.025	15.441	0.036	0.036	0.000	0.000	0.000	0.000
208	A	207	TRP	0	0.019	0.011	8.068	0.058	0.058	0.000	0.000	0.000	0.000
209	A	208	LEU	0	0.011	0.002	10.481	0.165	0.165	0.000	0.000	0.000	0.000
210	A	209	TYR	0	-0.026	-0.045	11.743	0.046	0.046	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.022	0.008	9.718	0.009	0.009	0.000	0.000	0.000	0.000
212	A	211	ALA	0	0.003	-0.011	7.402	0.243	0.243	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.061	-0.026	8.348	0.004	0.004	0.000	0.000	0.000	0.000
214	A	213	ILE	0	-0.046	-0.016	10.543	-0.072	-0.072	0.000	0.000	0.000	0.000
215	A	214	ASN	0	-0.073	-0.031	3.673	-1.006	-0.284	0.012	-0.278	-0.455	0.001
216	A	215	GLY	0	0.039	0.018	5.945	-0.168	-0.168	0.000	0.000	0.000	0.000
217	A	216	ASP	-1	-0.875	-0.933	5.833	2.065	2.065	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.963	0.955	8.227	-0.485	-0.485	0.000	0.000	0.000	0.000
219	A	218	TRP	0	-0.084	-0.048	8.875	-0.267	-0.267	0.000	0.000	0.000	0.000
220	A	219	PHE	0	0.022	0.008	10.029	-0.080	-0.080	0.000	0.000	0.000	0.000
221	A	220	LEU	0	-0.017	0.005	14.594	-0.046	-0.046	0.000	0.000	0.000	0.000
222	A	221	ASN	0	-0.005	-0.018	16.895	-0.034	-0.034	0.000	0.000	0.000	0.000
223	A	222	ARG	1	0.929	0.962	20.646	-0.187	-0.187	0.000	0.000	0.000	0.000
224	A	223	PHE	0	-0.069	-0.027	23.537	-0.028	-0.028	0.000	0.000	0.000	0.000
225	A	224	THR	0	0.056	0.019	24.096	0.015	0.015	0.000	0.000	0.000	0.000
226	A	225	THR	0	-0.048	-0.023	25.369	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	226	THR	0	-0.007	-0.025	28.058	0.001	0.001	0.000	0.000	0.000	0.000
228	A	227	LEU	0	0.084	0.027	27.765	0.009	0.009	0.000	0.000	0.000	0.000
229	A	228	ASN	0	-0.016	-0.010	29.718	0.004	0.004	0.000	0.000	0.000	0.000
230	A	229	ASP	-1	-0.834	-0.889	30.538	0.148	0.148	0.000	0.000	0.000	0.000
231	A	230	PHE	0	-0.017	-0.011	22.605	0.002	0.002	0.000	0.000	0.000	0.000
232	A	231	ASN	0	0.041	0.011	27.578	0.018	0.018	0.000	0.000	0.000	0.000
233	A	232	LEU	0	-0.036	-0.014	29.245	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.027	-0.022	26.262	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.040	0.025	25.479	0.004	0.004	0.000	0.000	0.000	0.000
236	A	235	MET	0	0.013	0.000	26.515	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.857	0.943	28.928	-0.147	-0.147	0.000	0.000	0.000	0.000
238	A	237	TYR	0	0.004	0.000	24.167	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	238	ASN	0	-0.054	-0.018	25.170	0.003	0.003	0.000	0.000	0.000	0.000
240	A	239	TYR	0	0.010	-0.007	18.895	0.024	0.024	0.000	0.000	0.000	0.000
241	A	240	GLU	-1	-0.871	-0.891	24.659	0.147	0.147	0.000	0.000	0.000	0.000
242	A	241	PRO	0	-0.041	0.004	25.715	0.017	0.017	0.000	0.000	0.000	0.000
243	A	242	LEU	0	0.004	-0.009	23.361	0.003	0.003	0.000	0.000	0.000	0.000
244	A	243	THR	0	-0.022	-0.043	26.994	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	244	GLN	0	0.000	-0.022	28.066	0.010	0.010	0.000	0.000	0.000	0.000
246	A	245	ASP	-1	-0.822	-0.893	28.991	0.142	0.142	0.000	0.000	0.000	0.000
247	A	246	HIS	0	0.003	-0.001	24.187	0.016	0.016	0.000	0.000	0.000	0.000
248	A	247	VAL	0	-0.038	-0.015	24.172	0.020	0.020	0.000	0.000	0.000	0.000
249	A	248	ASP	-1	-0.840	-0.920	24.830	0.168	0.168	0.000	0.000	0.000	0.000
250	A	249	ILE	0	-0.066	-0.031	22.124	0.005	0.005	0.000	0.000	0.000	0.000
251	A	250	LEU	0	-0.021	-0.013	18.659	0.018	0.018	0.000	0.000	0.000	0.000
252	A	251	GLY	0	0.035	0.034	20.752	0.021	0.021	0.000	0.000	0.000	0.000
253	A	252	PRO	0	0.011	-0.001	21.098	0.000	0.000	0.000	0.000	0.000	0.000
254	A	253	LEU	0	0.041	0.032	15.471	0.012	0.012	0.000	0.000	0.000	0.000
255	A	254	SER	0	-0.071	-0.032	18.016	0.021	0.021	0.000	0.000	0.000	0.000
256	A	255	ALA	0	-0.048	-0.008	20.276	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	256	GLN	0	-0.061	-0.036	15.416	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	257	THR	0	-0.063	-0.043	14.900	0.005	0.005	0.000	0.000	0.000	0.000
259	A	258	GLY	0	0.023	0.010	17.705	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	259	ILE	0	-0.059	-0.015	16.945	-0.020	-0.020	0.000	0.000	0.000	0.000
261	A	260	ALA	0	0.105	0.057	20.050	0.008	0.008	0.000	0.000	0.000	0.000
262	A	261	VAL	0	0.092	0.038	21.313	0.019	0.019	0.000	0.000	0.000	0.000
263	A	262	LEU	0	0.003	-0.007	22.039	0.017	0.017	0.000	0.000	0.000	0.000
264	A	263	ASP	-1	-0.855	-0.889	21.140	0.277	0.277	0.000	0.000	0.000	0.000
265	A	264	MET	0	0.032	0.017	14.850	0.029	0.029	0.000	0.000	0.000	0.000
266	A	265	CYS	0	-0.090	-0.040	19.315	0.018	0.018	0.000	0.000	0.000	0.000
267	A	266	ALA	0	-0.008	0.002	21.837	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	267	SER	0	0.021	0.014	17.362	0.003	0.003	0.000	0.000	0.000	0.000
269	A	268	LEU	0	0.000	0.007	17.221	0.023	0.023	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.957	0.972	18.964	-0.216	-0.216	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.897	-0.934	20.147	0.304	0.304	0.000	0.000	0.000	0.000
272	A	271	LEU	0	0.001	-0.006	14.403	0.010	0.010	0.000	0.000	0.000	0.000
273	A	272	LEU	0	-0.040	-0.009	18.420	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	273	GLN	0	-0.082	-0.028	21.039	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	274	ASN	0	-0.033	-0.011	19.943	-0.046	-0.046	0.000	0.000	0.000	0.000
276	A	275	GLY	0	-0.009	0.008	18.150	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	276	MET	0	-0.016	-0.016	10.651	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	277	ASN	0	-0.018	-0.021	14.103	0.035	0.035	0.000	0.000	0.000	0.000
279	A	278	GLY	0	-0.009	-0.004	13.400	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	279	ARG	1	0.900	0.980	10.104	-0.678	-0.678	0.000	0.000	0.000	0.000
281	A	280	THR	0	-0.022	-0.023	5.233	-0.089	-0.089	0.000	0.000	0.000	0.000
282	A	281	ILE	0	0.013	0.022	7.019	-0.065	-0.065	0.000	0.000	0.000	0.000
283	A	282	LEU	0	0.038	0.028	3.193	-0.412	-0.054	0.032	-0.102	-0.288	0.000
284	A	283	GLY	0	-0.037	-0.007	3.296	-0.499	0.224	0.136	-0.286	-0.573	0.001
285	A	284	SER	0	-0.042	-0.012	3.726	-2.402	-2.109	0.036	-0.092	-0.237	0.002
286	A	285	ALA	0	0.021	-0.005	7.519	0.215	0.215	0.000	0.000	0.000	0.000
287	A	286	LEU	0	-0.038	-0.021	10.235	-0.162	-0.162	0.000	0.000	0.000	0.000
288	A	287	LEU	0	0.011	0.008	11.768	0.133	0.133	0.000	0.000	0.000	0.000
289	A	288	GLU	-1	-0.787	-0.873	11.650	0.256	0.256	0.000	0.000	0.000	0.000
290	A	289	ASP	-1	-0.753	-0.839	13.573	0.292	0.292	0.000	0.000	0.000	0.000
291	A	290	GLU	-1	-0.808	-0.873	15.639	0.118	0.118	0.000	0.000	0.000	0.000
292	A	291	PHE	0	-0.015	-0.006	10.739	-0.029	-0.029	0.000	0.000	0.000	0.000
293	A	292	THR	0	-0.032	-0.028	15.393	0.023	0.023	0.000	0.000	0.000	0.000
294	A	293	PRO	0	0.057	-0.001	16.895	0.028	0.028	0.000	0.000	0.000	0.000
295	A	294	PHE	0	-0.017	0.006	18.015	0.008	0.008	0.000	0.000	0.000	0.000
296	A	295	ASP	-1	-0.817	-0.905	15.887	0.223	0.223	0.000	0.000	0.000	0.000
297	A	296	VAL	0	-0.020	-0.006	12.618	0.021	0.021	0.000	0.000	0.000	0.000
298	A	297	VAL	0	0.021	0.000	14.593	0.017	0.017	0.000	0.000	0.000	0.000
299	A	298	ARG	1	0.823	0.927	17.239	-0.174	-0.174	0.000	0.000	0.000	0.000
300	A	299	GLN	0	-0.064	-0.033	11.989	-0.046	-0.046	0.000	0.000	0.000	0.000
301	A	300	CYS	-1	-0.925	-0.928	12.496	0.470	0.470	0.000	0.000	0.000	0.000
302	A	401	HOH	0	-0.047	-0.056	24.590	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	402	HOH	0	-0.013	-0.033	14.416	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	403	HOH	0	-0.031	-0.036	17.349	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	404	HOH	0	-0.032	-0.025	41.870	-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)