FMO DATABASE

FMODB ID: M3R3Z

Calculation Name: 7VK6-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VK6

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:

Apendix: None

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	330
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4226699.521837
FMO2-HF: Nuclear repulsion	4104492.021555
FMO2-HF: Total energy	-122207.500282
FMO2-MP2: Total energy	-122550.535235

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.
-5.298	-0.588	0.663	-2.467	-2.905	-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 : 0.011 / 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	0.027	0.016	3.797	-3.162	-0.586	-0.026	-1.418	-1.131	0.006
4	A	4	ARG	1	0.953	0.968	6.522	0.654	0.654	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.842	0.912	9.845	-0.067	-0.067	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.033	-0.012	12.815	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.036	0.033	15.037	0.029	0.029	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.006	-0.007	18.805	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.009	-0.017	20.801	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.017	-0.015	23.355	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.019	0.018	26.563	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.906	0.941	28.257	0.158	0.158	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.028	0.014	28.972	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.783	-0.854	28.514	-0.111	-0.111	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.113	-0.042	32.462	0.007	0.007	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.006	-0.007	34.746	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.003	0.025	33.609	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.031	-0.014	36.771	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.025	-0.020	39.851	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.001	0.000	42.240	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.004	-0.011	44.597	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.054	-0.022	47.302	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.025	0.020	49.810	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.028	-0.025	49.695	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.013	0.013	44.907	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.010	0.006	42.463	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.022	0.005	39.900	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.049	-0.029	36.423	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.028	0.010	38.846	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.008	0.002	34.629	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.026	-0.022	38.132	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.017	0.009	35.949	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.783	-0.874	40.113	-0.056	-0.056	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.801	-0.879	43.099	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.015	-0.006	43.621	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	-0.007	42.063	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.034	-0.022	39.452	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.029	0.008	40.247	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.053	0.031	38.788	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.858	0.911	41.593	0.013	0.013	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.011	-0.006	40.178	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.014	-0.005	44.516	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.052	-0.030	46.159	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.056	-0.011	47.583	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.005	-0.021	48.874	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.033	-0.002	48.142	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.909	-0.965	49.202	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.809	-0.864	50.757	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.011	0.003	43.937	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.008	0.008	47.537	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.043	-0.023	49.385	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.024	0.049	47.748	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.017	0.007	51.094	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.035	-0.013	45.818	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.894	-0.952	51.725	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.847	-0.887	54.636	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.012	-0.012	51.793	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.014	-0.020	51.102	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.018	0.006	54.328	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.769	0.857	57.641	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.859	0.956	52.848	0.013	0.013	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.018	-0.011	56.712	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.029	0.000	54.534	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.014	0.016	54.136	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.030	-0.011	54.536	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.002	0.006	49.097	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.002	0.009	48.730	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.031	0.014	44.802	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.021	-0.013	45.047	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.047	0.027	42.193	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.006	0.001	41.984	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.000	-0.009	42.613	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.014	0.005	45.684	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.003	0.001	46.713	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.028	-0.007	45.217	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.962	0.988	49.156	0.030	0.030	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.008	0.002	49.644	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.079	-0.048	52.124	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.008	-0.004	52.564	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.027	-0.012	50.566	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.029	-0.011	49.694	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.010	0.002	47.522	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.000	0.024	42.950	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.027	-0.010	43.223	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.006	0.001	41.816	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.028	-0.011	40.444	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.016	-0.012	43.037	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.923	0.961	44.043	0.030	0.030	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.019	0.008	45.764	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.801	0.899	46.947	0.036	0.036	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.003	-0.010	46.482	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.868	-0.949	49.600	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.036	-0.012	48.213	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.012	-0.003	45.209	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.031	-0.018	38.669	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.009	0.007	41.991	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.848	0.928	36.693	0.072	0.072	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.027	0.016	36.751	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.039	-0.010	33.043	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.884	0.913	32.522	0.116	0.116	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.069	-0.043	32.941	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.855	0.901	29.258	0.108	0.108	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.019	0.005	33.591	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.003	0.000	29.631	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.832	0.898	32.383	0.026	0.026	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.015	26.630	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.025	-0.002	28.055	0.012	0.012	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.004	-0.010	26.884	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.009	0.011	22.753	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.004	0.006	21.599	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.020	-0.018	18.195	0.011	0.011	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.013	-0.002	21.461	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.033	0.017	21.103	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.006	0.009	23.166	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.006	-0.003	25.533	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.030	0.018	27.948	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.057	-0.015	29.736	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.030	0.014	30.848	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.011	-0.008	36.087	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.042	0.019	38.046	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.021	0.006	35.055	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.017	-0.031	30.778	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.043	-0.016	30.290	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.016	0.006	26.245	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.017	-0.008	22.499	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.031	-0.004	20.738	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.052	0.025	17.038	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.051	-0.013	19.366	0.023	0.023	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.061	0.020	19.872	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.041	0.020	21.901	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.764	0.853	19.917	-0.046	-0.046	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.082	0.030	24.485	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.068	-0.004	27.668	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.042	0.012	29.465	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.032	-0.008	28.818	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.013	0.006	25.932	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.867	0.916	22.606	-0.051	-0.051	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.057	0.024	23.332	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.050	-0.015	25.329	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.024	-0.025	27.121	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.070	0.051	30.703	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.038	0.007	33.537	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.050	0.025	36.943	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.034	-0.022	32.676	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	CYS	0	0.009	0.024	34.380	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.043	0.014	36.218	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.050	-0.026	31.102	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.004	-0.001	30.794	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.015	-0.014	27.692	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.026	-0.030	25.205	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.038	0.021	22.696	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.030	-0.006	23.648	0.013	0.013	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.777	-0.884	23.461	-0.152	-0.152	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.038	-0.015	24.877	0.012	0.012	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.829	-0.903	26.429	-0.133	-0.133	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.054	-0.005	28.869	0.014	0.014	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.002	0.006	28.474	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.009	-0.008	28.182	0.012	0.012	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.022	0.003	28.986	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.031	0.011	28.138	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.004	0.017	29.672	0.006	0.006	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.026	0.022	31.616	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.005	0.008	32.105	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.021	-0.020	33.920	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.026	-0.012	35.802	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.877	-0.955	33.534	0.013	0.013	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.023	-0.007	33.513	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.027	0.003	34.920	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.043	-0.030	31.496	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.046	0.046	30.816	0.007	0.007	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.108	-0.042	27.322	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.051	0.035	28.727	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.021	-0.002	30.859	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.028	0.002	33.357	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.025	-0.001	34.619	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.734	-0.847	34.310	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.010	-0.019	33.689	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.884	-0.898	37.122	-0.038	-0.038	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.002	0.001	39.200	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.021	0.000	39.070	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.059	0.025	36.885	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.082	-0.020	31.880	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.071	0.030	34.669	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.041	-0.018	35.672	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.029	-0.004	33.480	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.055	0.024	39.051	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.722	-0.799	41.344	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.866	0.917	42.787	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.014	0.004	41.534	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.053	-0.034	44.014	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.011	0.002	42.410	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.001	0.007	39.298	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.010	-0.005	37.588	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.011	0.012	32.516	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.008	0.005	33.346	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.001	-0.015	29.038	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.817	-0.882	25.199	0.047	0.047	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.025	-0.038	25.423	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.010	-0.004	18.964	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.013	-0.004	20.129	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.014	-0.041	19.448	0.008	0.008	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.015	0.003	19.237	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.005	-0.019	16.992	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.028	0.033	14.484	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.012	-0.001	14.270	0.013	0.013	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.048	0.027	14.890	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.012	0.006	7.579	0.007	0.007	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.019	-0.022	10.122	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.056	-0.061	11.266	0.038	0.038	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.032	0.021	8.840	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.000	-0.001	6.612	-0.052	-0.052	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.053	-0.024	7.307	0.173	0.173	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.030	-0.003	9.199	0.069	0.069	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.062	-0.025	2.869	-2.120	-1.136	0.200	-0.521	-0.662	-0.003
215	A	215	GLY	0	-0.001	0.009	5.511	0.880	0.880	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.888	-0.937	5.210	1.365	1.365	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.969	0.948	7.536	-0.438	-0.438	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.068	-0.038	8.435	-0.162	-0.162	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.033	0.008	9.376	-0.037	-0.037	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.023	0.007	13.426	-0.042	-0.042	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.012	-0.009	16.171	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.956	0.974	19.870	-0.137	-0.137	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.069	-0.029	22.935	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.079	0.029	23.549	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.037	-0.019	24.921	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.003	-0.010	27.615	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.082	0.027	27.392	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.016	-0.016	29.395	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.808	-0.878	29.997	0.065	0.065	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.012	-0.005	21.957	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.051	0.022	27.034	0.009	0.009	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.000	0.011	28.737	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.027	-0.011	25.617	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.044	0.022	24.773	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.023	0.002	25.861	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.800	0.905	28.171	-0.077	-0.077	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.010	0.008	23.456	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.034	-0.006	24.438	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.009	-0.009	18.325	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.871	-0.884	24.145	0.030	0.030	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.023	0.010	25.268	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.020	-0.013	23.001	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.021	-0.044	26.634	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.002	-0.019	27.569	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.822	-0.895	28.392	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.002	-0.008	23.690	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.039	-0.016	23.410	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.839	-0.918	24.067	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.048	-0.019	21.208	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.026	-0.015	17.881	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.052	0.039	19.952	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.003	0.001	19.784	0.005	0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.024	0.016	14.450	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.100	-0.062	16.792	0.016	0.016	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.030	0.000	19.232	0.009	0.009	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.025	-0.007	13.657	0.007	0.007	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.064	-0.037	13.953	0.026	0.026	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.022	0.008	16.987	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.045	-0.005	16.287	0.006	0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.100	0.057	19.322	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.090	0.036	20.750	0.014	0.014	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.002	-0.009	21.699	0.012	0.012	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.917	-0.967	21.407	0.126	0.126	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.047	0.037	14.339	0.032	0.032	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.067	-0.028	18.874	0.015	0.015	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.004	0.003	21.368	0.009	0.009	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.006	-0.009	16.712	0.020	0.020	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.013	-0.003	16.581	0.024	0.024	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.946	0.965	18.370	-0.102	-0.102	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.840	-0.897	19.599	0.214	0.214	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.003	-0.013	13.701	0.017	0.017	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.040	-0.009	17.727	0.012	0.012	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.086	-0.025	20.291	-0.016	-0.016	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.050	-0.002	19.165	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.041	0.029	17.758	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.017	-0.014	10.302	-0.018	-0.018	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.034	-0.028	14.127	0.040	0.040	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.005	0.003	14.370	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.901	0.974	10.535	-0.540	-0.540	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.012	-0.016	6.524	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.004	0.012	6.325	0.027	0.027	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.046	0.022	2.617	-0.807	-0.095	0.379	-0.414	-0.678	-0.002
283	A	283	GLY	0	-0.039	-0.013	3.378	0.065	0.447	0.108	-0.093	-0.397	-0.002
284	A	284	SER	0	-0.028	-0.006	4.125	-0.700	-0.644	0.002	-0.021	-0.037	0.000
285	A	285	ALA	0	0.006	-0.013	7.530	0.018	0.018	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.029	-0.016	10.518	-0.109	-0.109	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.016	0.012	11.035	0.042	0.042	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.793	-0.887	10.667	0.049	0.049	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.765	-0.838	13.068	0.043	0.043	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.799	-0.888	15.236	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.020	-0.009	10.993	-0.060	-0.060	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.021	-0.015	15.049	0.024	0.024	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.072	0.006	16.095	-0.031	-0.031	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.031	0.002	17.034	-0.023	-0.023	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.809	-0.873	14.844	-0.264	-0.264	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.013	0.006	11.719	-0.063	-0.063	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.008	-0.005	13.387	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.819	0.903	14.157	0.367	0.367	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.086	-0.046	10.361	0.045	0.045	0.000	0.000	0.000	0.000
300	A	300	CYS	-1	-0.915	-0.924	9.741	-0.723	-0.723	0.000	0.000	0.000	0.000
301	A	402	HOH	0	0.002	-0.019	16.291	0.017	0.017	0.000	0.000	0.000	0.000
302	A	403	HOH	0	0.010	0.014	20.335	0.009	0.009	0.000	0.000	0.000	0.000
303	A	406	HOH	0	-0.037	-0.023	48.976	0.000	0.000	0.000	0.000	0.000	0.000
304	A	407	HOH	0	-0.071	-0.054	22.166	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	408	HOH	0	-0.009	-0.003	52.626	0.000	0.000	0.000	0.000	0.000	0.000
306	A	409	HOH	0	-0.048	-0.041	38.317	0.001	0.001	0.000	0.000	0.000	0.000
307	A	410	HOH	0	-0.045	-0.048	21.525	0.004	0.004	0.000	0.000	0.000	0.000
308	A	411	HOH	0	-0.018	-0.022	33.066	0.002	0.002	0.000	0.000	0.000	0.000
309	A	412	HOH	0	-0.024	-0.030	32.424	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	414	HOH	0	-0.066	-0.047	28.103	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	415	HOH	0	-0.011	-0.014	46.340	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	416	HOH	0	-0.025	-0.023	25.858	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	418	HOH	0	-0.054	-0.041	39.512	0.000	0.000	0.000	0.000	0.000	0.000
314	A	419	HOH	0	-0.020	-0.014	20.113	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	420	HOH	0	-0.015	-0.019	32.181	0.002	0.002	0.000	0.000	0.000	0.000
316	A	422	HOH	0	-0.028	-0.023	22.374	0.007	0.007	0.000	0.000	0.000	0.000
317	A	423	HOH	0	-0.012	-0.036	14.138	-0.014	-0.014	0.000	0.000	0.000	0.000
318	A	424	HOH	0	-0.007	0.001	41.645	0.001	0.001	0.000	0.000	0.000	0.000
319	A	426	HOH	0	-0.026	-0.026	42.572	0.000	0.000	0.000	0.000	0.000	0.000
320	A	427	HOH	0	-0.012	-0.028	33.765	0.000	0.000	0.000	0.000	0.000	0.000
321	A	428	HOH	0	-0.046	-0.033	31.712	0.003	0.003	0.000	0.000	0.000	0.000
322	A	429	HOH	0	-0.016	-0.024	46.063	0.000	0.000	0.000	0.000	0.000	0.000
323	A	430	HOH	0	-0.020	-0.026	14.676	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	431	HOH	0	-0.021	-0.019	47.842	0.000	0.000	0.000	0.000	0.000	0.000
325	A	432	HOH	0	-0.003	-0.028	43.684	0.001	0.001	0.000	0.000	0.000	0.000
326	A	433	HOH	0	0.030	0.020	52.179	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	436	HOH	0	0.005	-0.002	21.521	0.008	0.008	0.000	0.000	0.000	0.000
328	A	439	HOH	0	-0.005	-0.002	16.738	0.011	0.011	0.000	0.000	0.000	0.000
329	A	446	HOH	0	-0.021	-0.028	53.902	0.000	0.000	0.000	0.000	0.000	0.000
330	A	451	HOH	0	-0.024	-0.020	36.312	-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)