FMO DATABASE

FMODB ID: 7GYGK

Calculation Name: 7VJZ-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VJZ

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	339
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4405492.834888
FMO2-HF: Nuclear repulsion	4280916.680571
FMO2-HF: Total energy	-124576.154318
FMO2-MP2: Total energy	-124926.294144

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.
-10.228	-5.753	2.636	-3.542	-3.569	-0.013

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 : 0.007 / q_NPA : 0.006

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	0.011	-0.002	3.810	-3.838	-1.132	-0.017	-1.571	-1.118	0.009
4	A	4	ARG	1	0.914	0.950	6.790	1.390	1.390	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.867	0.930	10.092	0.334	0.334	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.013	0.002	9.646	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.035	0.028	13.584	0.066	0.066	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.001	-0.004	15.843	-0.079	-0.079	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.019	0.004	16.586	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	-0.019	19.099	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.031	22.493	0.030	0.030	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.837	0.884	23.881	0.319	0.319	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.023	0.015	25.544	0.023	0.023	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.856	-0.906	24.593	-0.282	-0.282	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.030	-0.003	28.745	0.016	0.016	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.042	-0.020	30.943	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.055	0.008	30.878	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.000	-0.001	33.767	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.014	0.007	37.398	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.015	-0.016	39.711	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.023	-0.005	42.593	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.056	-0.017	45.742	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.007	0.004	48.713	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.003	-0.007	48.675	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.017	-0.005	44.108	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.001	0.012	41.261	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.046	-0.014	39.080	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.032	-0.020	35.159	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.010	0.001	37.206	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	0.001	31.970	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.028	-0.023	35.672	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.011	0.001	32.894	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.805	-0.892	36.926	-0.127	-0.127	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.820	-0.884	39.206	-0.099	-0.099	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.083	-0.047	40.924	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.017	0.008	39.429	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.008	0.010	37.520	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.019	0.000	38.327	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.029	0.012	38.290	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.896	0.927	40.936	0.087	0.087	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.012	-0.008	40.129	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.004	0.000	43.485	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.027	-0.018	45.167	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.070	-0.020	47.693	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.002	-0.025	48.347	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.030	-0.014	48.505	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.951	-0.967	49.476	-0.052	-0.052	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.788	-0.876	51.104	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.000	0.001	44.366	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.004	0.016	48.555	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.100	-0.044	50.674	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.008	0.035	48.663	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.006	0.000	51.971	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.040	-0.020	46.320	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.879	-0.944	51.523	-0.069	-0.069	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.861	-0.924	54.188	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.056	-0.041	51.975	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.035	-0.029	50.288	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.012	-0.001	53.364	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.899	0.964	56.640	0.053	0.053	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.859	0.958	51.624	0.069	0.069	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.011	-0.012	54.990	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.039	0.017	52.138	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.034	0.017	51.751	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.033	-0.010	52.885	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.015	0.011	47.017	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.023	-0.008	47.534	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.039	0.023	41.979	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.013	-0.004	41.778	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.053	0.021	38.212	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.045	0.023	38.183	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.040	-0.017	38.796	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.006	0.002	41.795	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.025	-0.015	43.036	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.020	0.006	41.464	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.847	0.922	45.789	0.078	0.078	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.007	0.000	46.886	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.045	-0.038	49.127	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.026	-0.015	49.825	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.882	0.940	48.600	0.068	0.068	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.023	0.001	47.598	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.007	0.013	46.777	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.006	0.005	41.913	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.031	0.020	43.442	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.000	0.007	41.469	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.063	-0.028	39.351	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.010	-0.003	42.138	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.920	0.965	41.951	0.098	0.098	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.002	-0.017	43.692	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.890	0.947	44.384	0.085	0.085	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.034	0.021	43.181	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.830	-0.921	46.420	-0.085	-0.085	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.034	-0.009	43.647	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.035	-0.001	41.077	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.032	-0.018	34.868	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.013	-0.007	37.416	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.902	0.947	32.179	0.157	0.157	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.036	0.019	32.205	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.040	-0.004	28.875	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.923	0.946	28.949	0.209	0.209	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.040	-0.023	29.225	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.882	0.934	27.269	0.236	0.236	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.007	0.008	31.014	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.005	-0.004	28.259	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.836	0.900	31.551	0.125	0.125	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.007	26.394	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.041	0.005	28.084	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.011	-0.011	27.347	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.049	0.017	24.491	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.009	0.011	22.632	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.032	-0.030	18.397	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.032	-0.014	21.466	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.030	0.017	19.688	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.010	0.009	21.994	0.031	0.031	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.011	0.012	24.177	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.054	0.045	26.245	0.023	0.023	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.039	0.000	28.541	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.051	0.019	30.966	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	-0.003	34.834	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.020	0.015	35.688	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.055	-0.014	33.229	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.007	-0.017	27.930	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.064	-0.035	28.447	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.006	24.326	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.029	-0.012	19.799	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.005	0.015	19.895	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.005	-0.006	16.765	0.031	0.031	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.043	0.001	19.615	0.020	0.020	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.045	0.013	21.387	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.024	23.013	0.023	0.023	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.722	0.839	23.216	0.172	0.172	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.059	0.028	26.948	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.031	0.011	29.990	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.043	0.009	31.443	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.014	-0.005	31.441	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.012	0.002	27.292	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.879	0.934	25.960	0.152	0.152	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.014	0.018	25.887	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.030	-0.025	26.998	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.038	-0.023	28.759	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.065	0.045	32.016	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.031	0.008	34.957	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.046	0.021	37.762	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.020	-0.011	32.836	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.049	-0.022	34.120	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.035	0.005	35.765	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.044	-0.019	30.240	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.005	-0.013	28.930	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.029	-0.021	26.488	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.040	-0.037	22.072	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.036	0.000	21.498	-0.061	-0.061	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.012	20.322	0.031	0.031	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.865	-0.936	20.478	-0.302	-0.302	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.030	0.027	19.156	0.021	0.021	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.798	-0.892	21.653	-0.241	-0.241	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.084	-0.030	24.794	0.028	0.028	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.017	0.013	25.000	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.021	-0.015	25.826	0.030	0.030	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.065	0.029	26.854	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.012	0.005	27.115	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.002	0.025	29.016	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.044	0.041	30.923	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.009	0.014	32.154	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.789	0.890	33.947	0.131	0.131	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.041	0.023	36.681	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.806	-0.877	34.915	-0.127	-0.127	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.019	-0.007	36.659	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.014	-0.004	38.205	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.028	-0.019	36.650	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.016	0.016	35.116	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.047	-0.005	31.566	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.020	-0.019	30.989	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.037	0.013	32.742	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.014	-0.011	34.317	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.052	-0.020	35.133	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.738	-0.847	33.655	-0.142	-0.142	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.020	-0.026	32.380	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.964	-0.971	35.931	-0.110	-0.110	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.039	-0.016	38.272	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.003	-0.008	38.663	0.012	0.012	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.001	-0.016	37.484	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.045	-0.001	31.359	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.031	0.006	35.398	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.060	-0.027	37.037	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.011	0.004	35.491	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.030	0.018	40.819	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.733	-0.824	42.218	-0.091	-0.091	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.890	0.930	43.576	0.063	0.063	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.015	-0.005	42.766	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.010	-0.010	45.423	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.032	-0.015	44.510	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.007	0.002	41.718	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.013	0.019	40.818	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.019	0.017	35.718	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.001	-0.003	37.001	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.017	0.000	33.643	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.833	-0.905	29.097	-0.132	-0.132	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.024	0.010	28.925	0.011	0.011	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.040	-0.019	22.806	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.032	-0.009	22.475	0.009	0.009	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.030	-0.024	21.724	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.026	0.005	20.685	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.012	0.007	18.382	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.013	0.013	16.809	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.001	-0.005	16.172	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.016	0.016	14.986	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.007	-0.001	11.956	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.017	0.007	11.305	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.001	-0.021	11.509	0.051	0.051	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.014	0.013	8.309	-0.041	-0.041	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.009	-0.003	6.760	-0.196	-0.196	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.008	0.007	7.354	0.264	0.264	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.046	-0.020	5.080	0.272	0.272	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.062	-0.042	2.213	-7.480	-5.807	2.654	-1.963	-2.364	-0.022
215	A	215	GLY	0	-0.029	-0.011	3.784	2.458	2.554	-0.001	-0.008	-0.087	0.000
216	A	216	ASP	-1	-0.866	-0.940	6.688	0.726	0.726	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.946	0.959	7.973	-1.011	-1.011	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.051	-0.020	12.233	-0.094	-0.094	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.009	0.003	11.970	-0.035	-0.035	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.027	-0.003	13.645	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.029	-0.029	17.414	0.016	0.016	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.904	0.951	21.164	-0.165	-0.165	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.056	-0.020	24.177	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.046	-0.006	24.271	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.023	-0.010	25.753	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.019	0.013	28.058	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.087	0.033	27.341	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.011	-0.013	29.719	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.865	-0.934	31.518	0.007	0.007	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.001	0.006	23.866	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.039	0.007	28.913	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.014	0.015	30.596	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.001	-0.003	28.498	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	0.004	27.554	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.033	0.001	28.959	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.890	0.969	32.167	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.037	-0.029	28.136	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.043	-0.013	28.862	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.036	0.011	22.160	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.879	-0.891	26.196	-0.135	-0.135	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.011	-0.002	27.511	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.023	-0.014	23.513	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.027	-0.012	27.545	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.001	-0.027	27.410	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.862	-0.927	27.476	-0.111	-0.111	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.012	0.011	23.919	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.015	-0.007	22.920	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.850	-0.907	23.018	-0.104	-0.104	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.047	-0.016	20.399	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.043	-0.022	17.508	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.028	18.454	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.017	-0.025	16.644	0.014	0.014	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.028	0.018	12.381	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.026	-0.015	14.500	0.031	0.031	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.016	-0.015	17.052	0.035	0.035	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.041	-0.010	9.439	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.039	-0.042	10.765	0.056	0.056	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.001	0.019	13.309	0.063	0.063	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.005	0.009	13.930	0.024	0.024	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.047	0.051	17.577	-0.040	-0.040	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.054	0.014	19.805	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.006	-0.012	21.027	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.802	-0.889	20.768	0.044	0.044	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.019	0.010	14.074	0.028	0.028	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.064	-0.039	19.294	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.006	0.019	22.329	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.021	0.012	18.726	0.016	0.016	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.004	0.003	19.658	0.008	0.008	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.840	0.921	21.138	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.855	-0.924	23.070	0.100	0.100	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.016	0.004	17.617	0.006	0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.055	-0.018	22.274	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.052	-0.032	25.057	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.043	-0.018	25.438	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.016	0.027	23.990	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.005	-0.009	16.661	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.076	-0.042	20.765	0.022	0.022	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.022	0.017	22.016	0.016	0.016	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.886	0.962	15.092	-0.338	-0.338	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.015	-0.007	13.302	-0.030	-0.030	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.006	0.001	11.611	0.070	0.070	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.009	-0.001	6.396	-0.084	-0.084	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.030	-0.007	9.704	-0.148	-0.148	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.032	-0.012	12.166	-0.064	-0.064	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.026	-0.005	15.217	0.054	0.054	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.052	-0.014	18.017	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.028	0.009	17.334	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.803	-0.874	14.617	-0.337	-0.337	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.721	-0.818	17.271	-0.196	-0.196	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.783	-0.884	18.180	-0.262	-0.262	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.041	-0.012	11.939	-0.066	-0.066	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.004	-0.001	16.021	0.031	0.031	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.060	0.003	15.493	-0.073	-0.073	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.021	0.009	15.082	-0.052	-0.052	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.726	-0.796	14.100	-0.595	-0.595	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.032	0.019	9.957	-0.182	-0.182	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.051	0.030	10.045	-0.203	-0.203	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.842	0.927	11.383	0.616	0.616	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.021	-0.028	7.112	-0.369	-0.369	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.061	-0.039	6.214	-0.627	-0.627	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.072	-0.048	7.268	0.175	0.175	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.005	0.013	9.096	0.110	0.110	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.027	-0.007	9.625	0.162	0.162	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.033	-0.018	13.216	-0.062	-0.062	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.058	-0.046	15.071	0.037	0.037	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.845	-0.894	18.819	-0.355	-0.355	0.000	0.000	0.000	0.000
307	A	403	HOH	0	-0.027	-0.025	41.758	0.001	0.001	0.000	0.000	0.000	0.000
308	A	406	HOH	0	-0.022	-0.031	16.424	-0.024	-0.024	0.000	0.000	0.000	0.000
309	A	407	HOH	0	-0.030	-0.043	25.024	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	408	HOH	0	-0.056	-0.043	29.690	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	410	HOH	0	-0.028	-0.028	23.255	0.003	0.003	0.000	0.000	0.000	0.000
312	A	413	HOH	0	-0.004	-0.003	15.777	-0.012	-0.012	0.000	0.000	0.000	0.000
313	A	414	HOH	0	0.002	-0.006	26.177	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	415	HOH	0	0.017	0.014	44.964	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	416	HOH	0	-0.021	-0.027	33.789	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	417	HOH	0	-0.017	-0.014	19.181	-0.025	-0.025	0.000	0.000	0.000	0.000
317	A	418	HOH	0	-0.023	-0.028	32.367	0.005	0.005	0.000	0.000	0.000	0.000
318	A	419	HOH	0	-0.042	-0.042	24.484	0.008	0.008	0.000	0.000	0.000	0.000
319	A	420	HOH	0	-0.020	-0.037	16.327	-0.020	-0.020	0.000	0.000	0.000	0.000
320	A	421	HOH	0	0.000	-0.020	35.042	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	422	HOH	0	0.009	0.002	18.332	0.022	0.022	0.000	0.000	0.000	0.000
322	A	426	HOH	0	-0.062	-0.050	21.375	0.001	0.001	0.000	0.000	0.000	0.000
323	A	427	HOH	0	-0.013	-0.013	22.039	0.015	0.015	0.000	0.000	0.000	0.000
324	A	428	HOH	0	0.000	-0.017	29.468	0.003	0.003	0.000	0.000	0.000	0.000
325	A	429	HOH	0	-0.033	-0.027	32.416	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	430	HOH	0	-0.005	-0.015	19.005	-0.021	-0.021	0.000	0.000	0.000	0.000
327	A	431	HOH	0	-0.018	-0.005	14.257	-0.053	-0.053	0.000	0.000	0.000	0.000
328	A	432	HOH	0	-0.029	-0.037	42.646	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	433	HOH	0	0.026	0.005	42.086	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	434	HOH	0	-0.020	-0.010	12.256	-0.078	-0.078	0.000	0.000	0.000	0.000
331	A	435	HOH	0	-0.015	-0.011	16.689	0.012	0.012	0.000	0.000	0.000	0.000
332	A	436	HOH	0	-0.025	-0.023	35.717	0.003	0.003	0.000	0.000	0.000	0.000
333	A	437	HOH	0	0.028	0.017	35.345	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	438	HOH	0	0.030	0.018	22.075	0.004	0.004	0.000	0.000	0.000	0.000
335	A	440	HOH	0	0.009	0.005	21.204	0.005	0.005	0.000	0.000	0.000	0.000
336	A	444	HOH	0	0.012	0.004	42.409	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	446	HOH	0	0.050	0.022	13.342	-0.055	-0.055	0.000	0.000	0.000	0.000
338	A	449	HOH	0	-0.010	-0.016	20.845	0.016	0.016	0.000	0.000	0.000	0.000
339	A	451	HOH	0	-0.015	-0.014	40.384	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)