FMO DATABASE

FMODB ID: K3K33

Calculation Name: 7VK7-B-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VK7

Chain ID: B

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	321
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4189409.385179
FMO2-HF: Nuclear repulsion	4068016.763246
FMO2-HF: Total energy	-121392.621933
FMO2-MP2: Total energy	-121733.514298

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(B:3:PHE)

Summations of interaction energy for fragment #1(B:3:PHE)

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.
-20.656	-8.522	11.642	-5.914	-17.862	0.016

Interaction energy analysis for fragmet #1(B:3:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / 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	B	5	LYS	1	0.855	0.925	3.813	0.514	2.753	-0.028	-1.008	-1.203	0.005
4	B	6	MET	0	-0.038	-0.007	5.883	-0.029	-0.029	0.000	0.000	0.000	0.000
5	B	7	ALA	0	0.003	0.009	8.382	-0.280	-0.280	0.000	0.000	0.000	0.000
6	B	8	PHE	0	-0.006	-0.008	11.540	0.139	0.139	0.000	0.000	0.000	0.000
7	B	9	PRO	0	0.002	-0.011	13.973	-0.024	-0.024	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.017	-0.022	16.913	-0.034	-0.034	0.000	0.000	0.000	0.000
9	B	11	GLY	0	0.038	0.027	19.824	-0.031	-0.031	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.910	0.942	21.458	-0.192	-0.192	0.000	0.000	0.000	0.000
11	B	13	VAL	0	0.013	0.009	21.021	-0.020	-0.020	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.836	-0.901	21.942	0.221	0.221	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.066	-0.023	25.578	-0.010	-0.010	0.000	0.000	0.000	0.000
14	B	16	CYS	0	-0.035	-0.009	27.347	-0.011	-0.011	0.000	0.000	0.000	0.000
15	B	17	MET	0	-0.017	0.014	26.091	-0.013	-0.013	0.000	0.000	0.000	0.000
16	B	18	VAL	0	-0.014	-0.007	29.196	0.004	0.004	0.000	0.000	0.000	0.000
17	B	19	GLN	0	0.041	0.029	32.049	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	20	VAL	0	-0.026	-0.014	34.469	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	21	THR	0	0.011	-0.010	36.618	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	22	CYS	0	0.013	0.024	39.505	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	23	GLY	0	-0.021	0.001	41.834	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	24	THR	0	0.006	-0.004	42.533	0.002	0.002	0.000	0.000	0.000	0.000
23	B	25	THR	0	-0.023	0.007	36.920	0.001	0.001	0.000	0.000	0.000	0.000
24	B	26	THR	0	-0.005	-0.013	35.694	0.002	0.002	0.000	0.000	0.000	0.000
25	B	27	LEU	0	-0.035	-0.007	31.803	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	28	ASN	0	-0.027	-0.017	28.705	0.013	0.013	0.000	0.000	0.000	0.000
27	B	29	GLY	0	0.003	-0.005	30.765	-0.009	-0.009	0.000	0.000	0.000	0.000
28	B	30	LEU	0	-0.003	0.002	26.264	0.008	0.008	0.000	0.000	0.000	0.000
29	B	31	TRP	0	-0.029	-0.020	29.752	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	32	LEU	0	0.008	0.006	27.767	0.009	0.009	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.718	-0.821	31.970	0.034	0.034	0.000	0.000	0.000	0.000
32	B	34	ASP	-1	-0.796	-0.877	35.103	0.031	0.031	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.043	-0.023	35.065	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	36	VAL	0	-0.002	-0.004	33.748	0.005	0.005	0.000	0.000	0.000	0.000
35	B	37	TYR	0	-0.027	-0.026	30.594	-0.009	-0.009	0.000	0.000	0.000	0.000
36	B	38	CYS	0	0.030	0.015	31.392	0.006	0.006	0.000	0.000	0.000	0.000
37	B	39	PRO	0	0.037	0.013	29.970	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.812	0.896	32.624	0.026	0.026	0.000	0.000	0.000	0.000
39	B	41	HIS	0	0.017	0.005	31.492	0.000	0.000	0.000	0.000	0.000	0.000
40	B	42	VAL	0	-0.011	-0.003	35.811	0.001	0.001	0.000	0.000	0.000	0.000
41	B	43	ILE	0	-0.026	-0.023	37.406	0.002	0.002	0.000	0.000	0.000	0.000
42	B	44	CYS	0	-0.079	-0.021	39.518	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	45	THR	0	-0.024	-0.035	40.645	0.002	0.002	0.000	0.000	0.000	0.000
44	B	46	SER	0	0.017	-0.011	40.963	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	47	GLU	-1	-0.898	-0.953	42.010	-0.010	-0.010	0.000	0.000	0.000	0.000
46	B	48	ASP	-1	-0.865	-0.902	43.256	-0.008	-0.008	0.000	0.000	0.000	0.000
47	B	49	MET	0	-0.056	-0.023	35.413	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	50	LEU	0	0.007	0.015	39.981	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	51	ASN	0	-0.006	-0.012	41.589	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	52	PRO	0	0.018	0.038	39.951	0.001	0.001	0.000	0.000	0.000	0.000
51	B	53	ASN	0	0.040	0.016	42.824	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	54	TYR	0	0.005	-0.047	37.203	0.003	0.003	0.000	0.000	0.000	0.000
53	B	55	GLU	-1	-0.943	-0.956	42.632	-0.012	-0.012	0.000	0.000	0.000	0.000
54	B	56	ASP	-1	-0.939	-0.975	45.270	-0.005	-0.005	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.011	-0.014	43.413	0.002	0.002	0.000	0.000	0.000	0.000
56	B	58	LEU	0	-0.034	-0.024	41.827	0.002	0.002	0.000	0.000	0.000	0.000
57	B	59	ILE	0	0.000	0.013	45.200	0.002	0.002	0.000	0.000	0.000	0.000
58	B	60	ARG	1	0.945	0.975	48.721	0.004	0.004	0.000	0.000	0.000	0.000
59	B	61	LYS	1	0.849	0.946	44.488	-0.005	-0.005	0.000	0.000	0.000	0.000
60	B	62	SER	0	0.028	0.010	47.706	0.000	0.000	0.000	0.000	0.000	0.000
61	B	63	ASN	0	0.023	-0.017	46.115	0.000	0.000	0.000	0.000	0.000	0.000
62	B	64	HIS	0	0.001	-0.002	45.932	0.002	0.002	0.000	0.000	0.000	0.000
63	B	65	ASN	0	-0.020	-0.004	45.989	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	66	PHE	0	0.031	0.023	40.478	0.000	0.000	0.000	0.000	0.000	0.000
65	B	67	LEU	0	-0.033	-0.026	41.622	0.001	0.001	0.000	0.000	0.000	0.000
66	B	68	VAL	0	0.029	0.018	36.735	0.000	0.000	0.000	0.000	0.000	0.000
67	B	69	GLN	0	-0.049	-0.018	37.491	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	70	ALA	0	0.057	0.030	35.008	0.002	0.002	0.000	0.000	0.000	0.000
69	B	71	GLY	0	0.015	0.006	35.204	0.003	0.003	0.000	0.000	0.000	0.000
70	B	72	ASN	0	0.011	-0.006	35.956	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	73	VAL	0	-0.031	0.003	38.661	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	74	GLN	0	0.020	0.008	40.111	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	75	LEU	0	0.027	0.019	37.187	0.000	0.000	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.913	0.964	41.519	-0.038	-0.038	0.000	0.000	0.000	0.000
75	B	77	VAL	0	0.017	0.016	41.153	0.000	0.000	0.000	0.000	0.000	0.000
76	B	78	ILE	0	-0.053	-0.039	43.728	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	79	GLY	0	-0.004	-0.006	44.288	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	80	HIS	0	-0.020	0.001	41.668	0.001	0.001	0.000	0.000	0.000	0.000
79	B	81	SER	0	-0.012	-0.005	39.979	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	82	MET	0	0.017	0.013	38.246	0.001	0.001	0.000	0.000	0.000	0.000
81	B	83	GLN	0	0.012	0.013	33.702	0.004	0.004	0.000	0.000	0.000	0.000
82	B	84	ASN	0	-0.002	0.002	33.332	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	85	CYS	0	-0.036	-0.021	32.162	0.001	0.001	0.000	0.000	0.000	0.000
84	B	86	VAL	0	-0.039	-0.014	30.807	0.002	0.002	0.000	0.000	0.000	0.000
85	B	87	LEU	0	-0.017	-0.014	33.396	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	88	LYS	1	0.893	0.943	34.985	0.002	0.002	0.000	0.000	0.000	0.000
87	B	89	LEU	0	0.011	0.008	36.970	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	90	LYS	1	0.850	0.919	38.366	-0.020	-0.020	0.000	0.000	0.000	0.000
89	B	91	VAL	0	-0.013	-0.010	38.400	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	92	ASP	-1	-0.856	-0.937	41.348	0.038	0.038	0.000	0.000	0.000	0.000
91	B	93	THR	0	-0.053	-0.021	41.018	0.002	0.002	0.000	0.000	0.000	0.000
92	B	94	ALA	0	0.020	-0.001	37.989	0.000	0.000	0.000	0.000	0.000	0.000
93	B	95	ASN	0	-0.024	-0.018	31.546	0.008	0.008	0.000	0.000	0.000	0.000
94	B	96	PRO	0	-0.006	0.001	34.705	0.001	0.001	0.000	0.000	0.000	0.000
95	B	97	LYS	1	0.900	0.945	30.333	-0.109	-0.109	0.000	0.000	0.000	0.000
96	B	98	THR	0	0.007	0.009	29.690	0.006	0.006	0.000	0.000	0.000	0.000
97	B	99	PRO	0	-0.038	-0.007	25.534	0.002	0.002	0.000	0.000	0.000	0.000
98	B	100	LYS	1	0.862	0.913	24.551	-0.076	-0.076	0.000	0.000	0.000	0.000
99	B	101	TYR	0	-0.055	-0.036	24.850	0.005	0.005	0.000	0.000	0.000	0.000
100	B	102	LYS	1	0.899	0.939	24.234	0.007	0.007	0.000	0.000	0.000	0.000
101	B	103	PHE	0	-0.005	0.004	24.501	0.001	0.001	0.000	0.000	0.000	0.000
102	B	104	VAL	0	-0.011	-0.005	20.771	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	105	ARG	1	0.828	0.898	23.011	0.083	0.083	0.000	0.000	0.000	0.000
104	B	106	ILE	0	-0.042	-0.005	16.704	-0.003	-0.003	0.000	0.000	0.000	0.000
105	B	107	GLN	0	0.060	0.023	18.613	0.021	0.021	0.000	0.000	0.000	0.000
106	B	108	PRO	0	0.008	-0.012	17.312	-0.013	-0.013	0.000	0.000	0.000	0.000
107	B	109	GLY	0	0.005	0.003	13.761	-0.006	-0.006	0.000	0.000	0.000	0.000
108	B	110	GLN	0	0.023	0.020	12.192	-0.055	-0.055	0.000	0.000	0.000	0.000
109	B	111	THR	0	-0.024	-0.033	8.309	0.053	0.053	0.000	0.000	0.000	0.000
110	B	112	PHE	0	-0.036	-0.015	11.698	0.046	0.046	0.000	0.000	0.000	0.000
111	B	113	SER	0	0.022	0.016	12.549	0.033	0.033	0.000	0.000	0.000	0.000
112	B	114	VAL	0	0.005	0.007	14.528	-0.017	-0.017	0.000	0.000	0.000	0.000
113	B	115	LEU	0	0.005	0.004	17.612	0.034	0.034	0.000	0.000	0.000	0.000
114	B	116	ALA	0	0.007	0.007	20.364	-0.022	-0.022	0.000	0.000	0.000	0.000
115	B	117	CYS	0	-0.052	-0.013	22.330	0.025	0.025	0.000	0.000	0.000	0.000
116	B	118	TYR	0	0.040	0.029	23.835	-0.019	-0.019	0.000	0.000	0.000	0.000
117	B	119	ASN	0	-0.047	-0.040	28.961	0.005	0.005	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.015	0.009	30.653	0.002	0.002	0.000	0.000	0.000	0.000
119	B	121	SER	0	-0.055	-0.012	29.179	0.010	0.010	0.000	0.000	0.000	0.000
120	B	122	PRO	0	0.009	-0.024	24.172	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	123	SER	0	-0.044	-0.020	24.042	0.000	0.000	0.000	0.000	0.000	0.000
122	B	124	GLY	0	0.019	0.013	20.047	0.020	0.020	0.000	0.000	0.000	0.000
123	B	125	VAL	0	-0.015	-0.004	15.609	-0.029	-0.029	0.000	0.000	0.000	0.000
124	B	126	TYR	0	-0.012	0.001	13.563	0.039	0.039	0.000	0.000	0.000	0.000
125	B	127	GLN	0	0.052	0.026	8.219	0.067	0.067	0.000	0.000	0.000	0.000
126	B	128	CYS	0	-0.055	-0.015	11.269	-0.058	-0.058	0.000	0.000	0.000	0.000
127	B	129	ALA	0	0.064	0.022	10.630	0.003	0.003	0.000	0.000	0.000	0.000
128	B	130	MET	0	-0.070	-0.003	12.626	0.036	0.036	0.000	0.000	0.000	0.000
129	B	131	ARG	1	0.793	0.868	12.669	0.364	0.364	0.000	0.000	0.000	0.000
130	B	132	PRO	0	0.067	0.025	16.233	0.030	0.030	0.000	0.000	0.000	0.000
131	B	133	ASN	0	-0.058	-0.003	19.211	0.015	0.015	0.000	0.000	0.000	0.000
132	B	134	PHE	0	-0.009	-0.019	20.762	0.018	0.018	0.000	0.000	0.000	0.000
133	B	135	THR	0	-0.034	-0.011	20.280	0.020	0.020	0.000	0.000	0.000	0.000
134	B	136	ILE	0	0.039	0.020	17.142	-0.025	-0.025	0.000	0.000	0.000	0.000
135	B	137	LYS	1	0.979	0.977	14.694	0.301	0.301	0.000	0.000	0.000	0.000
136	B	138	GLY	0	0.039	0.018	16.263	-0.011	-0.011	0.000	0.000	0.000	0.000
137	B	139	SER	0	-0.041	-0.011	18.517	-0.006	-0.006	0.000	0.000	0.000	0.000
138	B	140	PHE	0	-0.049	-0.030	20.561	0.026	0.026	0.000	0.000	0.000	0.000
139	B	141	LEU	0	0.079	0.046	23.877	-0.009	-0.009	0.000	0.000	0.000	0.000
140	B	142	ASN	0	0.009	0.002	26.991	-0.003	-0.003	0.000	0.000	0.000	0.000
141	B	143	GLY	0	0.059	0.018	30.296	0.007	0.007	0.000	0.000	0.000	0.000
142	B	144	SER	0	-0.026	-0.017	25.575	0.004	0.004	0.000	0.000	0.000	0.000
143	B	145	CYS	0	0.008	0.018	26.530	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	146	GLY	0	0.051	0.008	27.817	0.007	0.007	0.000	0.000	0.000	0.000
145	B	147	SER	0	-0.044	-0.013	23.103	0.012	0.012	0.000	0.000	0.000	0.000
146	B	148	VAL	0	0.002	0.006	22.390	-0.016	-0.016	0.000	0.000	0.000	0.000
147	B	149	GLY	0	-0.009	-0.012	18.849	0.013	0.013	0.000	0.000	0.000	0.000
148	B	150	PHE	0	-0.061	-0.053	17.419	-0.006	-0.006	0.000	0.000	0.000	0.000
149	B	151	ASN	0	0.043	0.004	14.062	0.015	0.015	0.000	0.000	0.000	0.000
150	B	152	ILE	0	-0.057	-0.019	15.547	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	153	ASP	-1	-0.887	-0.940	15.561	0.048	0.048	0.000	0.000	0.000	0.000
152	B	154	TYR	0	0.012	0.003	16.515	0.011	0.011	0.000	0.000	0.000	0.000
153	B	155	ASP	-1	-0.864	-0.919	19.077	0.107	0.107	0.000	0.000	0.000	0.000
154	B	156	CYS	0	-0.032	-0.020	21.276	-0.009	-0.009	0.000	0.000	0.000	0.000
155	B	157	VAL	0	-0.016	-0.004	20.301	0.008	0.008	0.000	0.000	0.000	0.000
156	B	158	SER	0	-0.024	-0.016	19.286	-0.018	-0.018	0.000	0.000	0.000	0.000
157	B	159	PHE	0	0.044	0.016	20.071	0.000	0.000	0.000	0.000	0.000	0.000
158	B	160	CYS	0	0.011	0.016	18.756	-0.007	-0.007	0.000	0.000	0.000	0.000
159	B	161	TYR	0	0.033	0.028	20.301	-0.012	-0.012	0.000	0.000	0.000	0.000
160	B	162	MET	0	0.012	0.027	22.194	0.016	0.016	0.000	0.000	0.000	0.000
161	B	163	HIS	0	0.011	0.008	23.635	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	164	HIS	1	0.793	0.887	25.140	0.030	0.030	0.000	0.000	0.000	0.000
163	B	165	MET	0	0.020	0.010	27.378	0.007	0.007	0.000	0.000	0.000	0.000
164	B	166	GLU	-1	-0.925	-0.965	26.670	-0.052	-0.052	0.000	0.000	0.000	0.000
165	B	167	LEU	0	-0.016	0.003	25.661	0.002	0.002	0.000	0.000	0.000	0.000
166	B	168	PRO	0	0.091	0.030	27.162	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	169	THR	0	-0.071	-0.036	24.683	0.002	0.002	0.000	0.000	0.000	0.000
168	B	170	GLY	0	0.035	0.027	23.644	-0.011	-0.011	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.040	-0.004	20.631	0.002	0.002	0.000	0.000	0.000	0.000
170	B	172	HIS	0	-0.004	-0.007	21.793	0.027	0.027	0.000	0.000	0.000	0.000
171	B	173	ALA	0	0.042	0.016	22.630	-0.014	-0.014	0.000	0.000	0.000	0.000
172	B	174	GLY	0	0.017	-0.007	24.647	0.014	0.014	0.000	0.000	0.000	0.000
173	B	175	THR	0	-0.045	-0.019	25.428	-0.007	-0.007	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.729	-0.851	24.711	-0.045	-0.045	0.000	0.000	0.000	0.000
175	B	177	LEU	0	-0.013	-0.016	24.544	0.005	0.005	0.000	0.000	0.000	0.000
176	B	178	GLU	-1	-0.831	-0.850	27.680	-0.019	-0.019	0.000	0.000	0.000	0.000
177	B	179	GLY	0	-0.011	0.000	29.526	0.000	0.000	0.000	0.000	0.000	0.000
178	B	180	ASN	0	-0.041	-0.038	28.646	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	181	PHE	0	0.044	-0.001	27.436	0.000	0.000	0.000	0.000	0.000	0.000
180	B	182	TYR	0	-0.077	-0.015	22.096	-0.009	-0.009	0.000	0.000	0.000	0.000
181	B	183	GLY	0	0.095	0.038	25.155	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	184	PRO	0	-0.040	-0.009	26.588	0.009	0.009	0.000	0.000	0.000	0.000
183	B	185	PHE	0	-0.019	0.000	25.290	0.001	0.001	0.000	0.000	0.000	0.000
184	B	186	VAL	0	0.024	0.017	30.804	0.003	0.003	0.000	0.000	0.000	0.000
185	B	187	ASP	-1	-0.744	-0.810	32.966	-0.029	-0.029	0.000	0.000	0.000	0.000
186	B	188	ARG	1	0.862	0.908	34.076	0.033	0.033	0.000	0.000	0.000	0.000
187	B	189	GLN	0	0.020	0.016	34.516	-0.003	-0.003	0.000	0.000	0.000	0.000
188	B	190	THR	0	-0.017	-0.017	35.901	0.001	0.001	0.000	0.000	0.000	0.000
189	B	191	ALA	0	-0.011	0.001	35.125	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	192	GLN	0	0.021	0.018	31.341	-0.005	-0.005	0.000	0.000	0.000	0.000
191	B	193	ALA	0	0.016	0.002	29.764	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	194	ALA	0	0.005	0.007	24.527	0.000	0.000	0.000	0.000	0.000	0.000
193	B	195	GLY	0	0.005	0.001	26.011	0.000	0.000	0.000	0.000	0.000	0.000
194	B	196	THR	0	-0.006	-0.014	23.700	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	197	ASP	-1	-0.869	-0.927	18.328	-0.272	-0.272	0.000	0.000	0.000	0.000
196	B	198	THR	0	-0.031	-0.034	19.091	0.006	0.006	0.000	0.000	0.000	0.000
197	B	199	THR	0	-0.008	0.007	13.449	-0.020	-0.020	0.000	0.000	0.000	0.000
198	B	200	ILE	0	-0.026	-0.007	12.185	0.037	0.037	0.000	0.000	0.000	0.000
199	B	201	THR	0	0.019	-0.024	12.294	-0.077	-0.077	0.000	0.000	0.000	0.000
200	B	202	VAL	0	0.012	0.004	12.339	-0.033	-0.033	0.000	0.000	0.000	0.000
201	B	203	ASN	0	0.007	-0.012	8.387	-0.011	-0.011	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.004	0.029	7.683	-0.173	-0.173	0.000	0.000	0.000	0.000
203	B	205	LEU	0	0.011	0.007	8.946	-0.008	-0.008	0.000	0.000	0.000	0.000
204	B	206	ALA	0	0.022	0.024	6.713	0.038	0.038	0.000	0.000	0.000	0.000
205	B	207	TRP	0	-0.005	-0.004	3.066	-0.611	0.428	0.075	-0.250	-0.863	0.002
206	B	208	LEU	0	0.002	-0.009	5.610	0.392	0.392	0.000	0.000	0.000	0.000
207	B	209	TYR	0	-0.031	-0.048	7.973	0.044	0.044	0.000	0.000	0.000	0.000
208	B	210	ALA	0	0.012	0.007	3.118	-1.023	-0.126	0.480	-0.387	-0.991	0.004
209	B	211	ALA	0	-0.004	-0.002	5.135	-0.347	-0.147	-0.001	-0.004	-0.195	0.000
210	B	212	VAL	0	-0.002	0.003	6.960	-0.138	-0.138	0.000	0.000	0.000	0.000
211	B	213	ILE	0	-0.013	0.000	5.631	0.028	0.028	0.000	0.000	0.000	0.000
212	B	214	ASN	0	-0.098	-0.041	3.846	-1.601	-1.007	0.003	-0.143	-0.453	-0.001
213	B	215	GLY	0	-0.011	-0.005	6.557	0.037	0.037	0.000	0.000	0.000	0.000
214	B	216	ASP	-1	-0.906	-0.955	8.244	-0.669	-0.669	0.000	0.000	0.000	0.000
215	B	217	ARG	1	0.961	0.954	10.073	0.375	0.375	0.000	0.000	0.000	0.000
216	B	218	TRP	0	-0.036	-0.024	12.194	0.087	0.087	0.000	0.000	0.000	0.000
217	B	219	PHE	0	0.011	0.004	10.495	0.035	0.035	0.000	0.000	0.000	0.000
218	B	220	LEU	0	0.011	0.037	14.424	0.013	0.013	0.000	0.000	0.000	0.000
219	B	221	ASN	0	0.006	0.007	17.468	0.029	0.029	0.000	0.000	0.000	0.000
220	B	222	ARG	1	0.961	0.980	21.235	0.149	0.149	0.000	0.000	0.000	0.000
221	B	223	PHE	0	-0.063	-0.029	23.453	0.018	0.018	0.000	0.000	0.000	0.000
222	B	224	THR	0	0.093	0.042	22.404	-0.018	-0.018	0.000	0.000	0.000	0.000
223	B	225	THR	0	-0.075	-0.023	21.805	0.017	0.017	0.000	0.000	0.000	0.000
224	B	226	THR	0	0.014	-0.033	23.910	-0.003	-0.003	0.000	0.000	0.000	0.000
225	B	227	LEU	0	0.039	0.011	21.343	-0.006	-0.006	0.000	0.000	0.000	0.000
226	B	228	ASN	0	0.010	-0.005	24.338	-0.011	-0.011	0.000	0.000	0.000	0.000
227	B	229	ASP	-1	-0.858	-0.899	26.521	-0.153	-0.153	0.000	0.000	0.000	0.000
228	B	230	PHE	0	-0.026	-0.012	17.463	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	231	ASN	0	0.074	0.035	22.084	-0.023	-0.023	0.000	0.000	0.000	0.000
230	B	232	LEU	0	-0.032	0.006	23.740	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	233	VAL	0	-0.019	-0.025	22.574	0.003	0.003	0.000	0.000	0.000	0.000
232	B	234	ALA	0	-0.001	0.001	20.134	-0.005	-0.005	0.000	0.000	0.000	0.000
233	B	235	MET	0	0.018	-0.001	21.644	-0.005	-0.005	0.000	0.000	0.000	0.000
234	B	236	LYS	1	0.894	0.977	24.253	0.184	0.184	0.000	0.000	0.000	0.000
235	B	237	TYR	0	-0.031	-0.034	20.824	0.014	0.014	0.000	0.000	0.000	0.000
236	B	238	ASN	0	-0.017	0.004	20.574	-0.012	-0.012	0.000	0.000	0.000	0.000
237	B	239	TYR	0	0.007	-0.014	14.309	-0.045	-0.045	0.000	0.000	0.000	0.000
238	B	240	GLU	-1	-0.869	-0.903	17.483	-0.221	-0.221	0.000	0.000	0.000	0.000
239	B	241	PRO	0	-0.014	-0.003	18.837	-0.014	-0.014	0.000	0.000	0.000	0.000
240	B	242	LEU	0	-0.020	-0.011	16.259	-0.012	-0.012	0.000	0.000	0.000	0.000
241	B	243	THR	0	0.013	-0.021	19.702	0.026	0.026	0.000	0.000	0.000	0.000
242	B	244	GLN	0	0.037	-0.009	20.289	-0.017	-0.017	0.000	0.000	0.000	0.000
243	B	245	ASP	-1	-0.871	-0.928	20.288	-0.181	-0.181	0.000	0.000	0.000	0.000
244	B	246	HIS	0	0.003	0.010	16.064	-0.016	-0.016	0.000	0.000	0.000	0.000
245	B	247	VAL	0	-0.020	-0.004	15.675	-0.034	-0.034	0.000	0.000	0.000	0.000
246	B	248	ASP	-1	-0.880	-0.946	16.869	-0.199	-0.199	0.000	0.000	0.000	0.000
247	B	249	ILE	0	-0.048	-0.020	12.936	-0.008	-0.008	0.000	0.000	0.000	0.000
248	B	250	LEU	0	-0.045	-0.027	10.591	-0.043	-0.043	0.000	0.000	0.000	0.000
249	B	251	GLY	0	0.046	0.033	13.184	-0.010	-0.010	0.000	0.000	0.000	0.000
250	B	252	PRO	0	-0.022	-0.022	12.349	0.008	0.008	0.000	0.000	0.000	0.000
251	B	253	LEU	0	0.017	0.007	7.334	-0.004	-0.004	0.000	0.000	0.000	0.000
252	B	254	SER	0	-0.055	-0.027	11.183	0.018	0.018	0.000	0.000	0.000	0.000
253	B	255	ALA	0	-0.002	-0.005	14.406	0.019	0.019	0.000	0.000	0.000	0.000
254	B	256	GLN	0	-0.022	0.000	8.642	-0.028	-0.028	0.000	0.000	0.000	0.000
255	B	257	THR	0	-0.049	-0.039	10.191	0.023	0.023	0.000	0.000	0.000	0.000
256	B	258	GLY	0	0.004	0.012	12.954	0.020	0.020	0.000	0.000	0.000	0.000
257	B	259	ILE	0	-0.018	0.009	14.504	0.016	0.016	0.000	0.000	0.000	0.000
258	B	260	ALA	0	0.042	0.048	15.592	-0.020	-0.020	0.000	0.000	0.000	0.000
259	B	261	VAL	0	0.059	0.029	15.078	-0.010	-0.010	0.000	0.000	0.000	0.000
260	B	262	LEU	0	-0.003	-0.011	16.853	-0.010	-0.010	0.000	0.000	0.000	0.000
261	B	263	ASP	-1	-0.883	-0.941	18.967	-0.247	-0.247	0.000	0.000	0.000	0.000
262	B	264	MET	0	0.063	0.035	11.469	-0.004	-0.004	0.000	0.000	0.000	0.000
263	B	265	CYS	0	-0.067	-0.035	16.370	-0.018	-0.018	0.000	0.000	0.000	0.000
264	B	266	ALA	0	-0.031	-0.016	18.024	0.002	0.002	0.000	0.000	0.000	0.000
265	B	267	SER	0	0.031	0.011	16.306	0.009	0.009	0.000	0.000	0.000	0.000
266	B	268	LEU	0	-0.019	-0.004	13.679	-0.009	-0.009	0.000	0.000	0.000	0.000
267	B	269	LYS	1	0.920	0.961	16.450	0.199	0.199	0.000	0.000	0.000	0.000
268	B	270	GLU	-1	-0.916	-0.949	20.103	-0.229	-0.229	0.000	0.000	0.000	0.000
269	B	271	LEU	0	-0.015	-0.007	13.930	0.002	0.002	0.000	0.000	0.000	0.000
270	B	272	LEU	0	-0.044	-0.014	16.795	0.004	0.004	0.000	0.000	0.000	0.000
271	B	273	GLN	0	-0.083	-0.025	19.589	0.024	0.024	0.000	0.000	0.000	0.000
272	B	274	ASN	0	-0.017	-0.021	22.233	0.008	0.008	0.000	0.000	0.000	0.000
273	B	275	GLY	0	0.032	0.028	19.466	0.008	0.008	0.000	0.000	0.000	0.000
274	B	276	MET	0	-0.023	0.001	11.841	-0.006	-0.006	0.000	0.000	0.000	0.000
275	B	277	ASN	0	-0.034	-0.035	17.108	-0.010	-0.010	0.000	0.000	0.000	0.000
276	B	278	GLY	0	-0.004	0.013	18.316	0.012	0.012	0.000	0.000	0.000	0.000
277	B	279	ARG	1	0.911	0.970	14.789	0.297	0.297	0.000	0.000	0.000	0.000
278	B	280	THR	0	-0.007	-0.021	10.197	-0.057	-0.057	0.000	0.000	0.000	0.000
279	B	281	ILE	0	0.042	0.035	7.534	0.058	0.058	0.000	0.000	0.000	0.000
280	B	282	LEU	0	0.007	0.005	2.754	-1.653	-0.248	0.259	-0.338	-1.326	0.001
281	B	283	GLY	0	-0.028	-0.005	4.956	-0.703	-0.674	-0.001	-0.002	-0.026	0.000
282	B	284	SER	0	-0.031	-0.003	6.102	0.189	0.189	0.000	0.000	0.000	0.000
283	B	285	ALA	0	-0.003	-0.017	8.561	0.079	0.079	0.000	0.000	0.000	0.000
284	B	286	LEU	0	-0.035	-0.023	10.714	0.089	0.089	0.000	0.000	0.000	0.000
285	B	287	LEU	0	0.001	0.001	9.567	-0.137	-0.137	0.000	0.000	0.000	0.000
286	B	288	GLU	-1	-0.782	-0.889	5.125	-1.081	-1.081	0.000	0.000	0.000	0.000
287	B	289	ASP	-1	-0.726	-0.833	8.021	-0.531	-0.531	0.000	0.000	0.000	0.000
288	B	290	GLU	-1	-0.899	-0.941	7.589	-0.356	-0.356	0.000	0.000	0.000	0.000
289	B	291	PHE	0	-0.020	-0.015	2.805	-4.428	-2.047	3.792	-1.260	-4.913	-0.014
290	B	292	THR	0	-0.014	-0.017	5.293	0.129	0.165	-0.001	-0.002	-0.033	0.000
291	B	293	PRO	0	0.054	-0.001	6.432	-0.258	-0.258	0.000	0.000	0.000	0.000
292	B	294	PHE	0	0.022	0.003	7.350	-0.069	-0.069	0.000	0.000	0.000	0.000
293	B	295	ASP	-1	-0.761	-0.815	5.387	-0.335	-0.335	0.000	0.000	0.000	0.000
294	B	296	VAL	0	-0.015	-0.007	2.618	-1.103	-0.056	0.445	-0.349	-1.143	0.000
295	B	297	VAL	0	-0.021	-0.016	3.673	-0.050	0.095	-0.001	0.023	-0.168	0.000
296	B	298	ARG	1	0.907	0.950	6.895	0.016	0.016	0.000	0.000	0.000	0.000
297	B	299	GLN	0	-0.108	-0.035	2.472	-6.911	-5.217	6.607	-2.101	-6.201	0.020
298	B	300	CYS	0	-0.113	-0.051	3.774	-0.290	0.138	0.013	-0.093	-0.347	-0.001
299	B	301	SER	-1	-0.883	-0.931	5.409	0.010	0.010	0.000	0.000	0.000	0.000
300	B	401	HOH	0	-0.014	-0.015	19.363	-0.008	-0.008	0.000	0.000	0.000	0.000
301	B	402	HOH	0	0.034	0.020	18.281	0.003	0.003	0.000	0.000	0.000	0.000
302	B	403	HOH	0	-0.053	-0.053	34.817	0.000	0.000	0.000	0.000	0.000	0.000
303	B	404	HOH	0	-0.011	-0.015	18.939	0.002	0.002	0.000	0.000	0.000	0.000
304	B	406	HOH	0	-0.031	-0.032	32.099	0.000	0.000	0.000	0.000	0.000	0.000
305	B	407	HOH	0	0.004	0.006	28.045	0.003	0.003	0.000	0.000	0.000	0.000
306	B	409	HOH	0	-0.024	-0.023	32.424	0.000	0.000	0.000	0.000	0.000	0.000
307	B	410	HOH	0	-0.013	-0.017	42.964	0.000	0.000	0.000	0.000	0.000	0.000
308	B	411	HOH	0	-0.027	-0.025	22.691	0.004	0.004	0.000	0.000	0.000	0.000
309	B	412	HOH	0	-0.027	-0.034	24.323	0.001	0.001	0.000	0.000	0.000	0.000
310	B	413	HOH	0	0.028	0.021	31.906	-0.001	-0.001	0.000	0.000	0.000	0.000
311	B	414	HOH	0	-0.010	-0.029	6.443	-0.101	-0.101	0.000	0.000	0.000	0.000
312	B	415	HOH	0	-0.028	-0.035	23.448	0.005	0.005	0.000	0.000	0.000	0.000
313	B	416	HOH	0	-0.047	-0.042	20.654	0.009	0.009	0.000	0.000	0.000	0.000
314	B	417	HOH	0	-0.006	-0.037	34.393	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	418	HOH	0	0.017	0.000	29.248	0.000	0.000	0.000	0.000	0.000	0.000
316	B	419	HOH	0	-0.026	-0.026	9.557	0.058	0.058	0.000	0.000	0.000	0.000
317	B	420	HOH	0	-0.007	-0.009	30.551	0.002	0.002	0.000	0.000	0.000	0.000
318	B	422	HOH	0	-0.013	-0.012	33.558	-0.002	-0.002	0.000	0.000	0.000	0.000
319	B	423	HOH	0	-0.022	-0.031	31.437	0.000	0.000	0.000	0.000	0.000	0.000
320	B	425	HOH	0	0.026	0.020	49.019	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	426	HOH	0	-0.009	-0.013	31.123	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:PHE)