FMO DATABASE

FMODB ID: Q8Q6Y

Calculation Name: 7LMF-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-(benzotriazol-1-yl)-~{n}-[4-(1~{h}-imidazol-4-yl)phenyl]-~{n}-(thiophen-3-ylmethyl)ethanamide

ligand 3-letter code: Y6G

PDB ID: 7LMF

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-23

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	331
LigandCharge	Y6G=1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4481447.60923
FMO2-HF: Nuclear repulsion	4356290.51751
FMO2-HF: Total energy	-125157.09172
FMO2-MP2: Total energy	-125508.86454

3D Structure

Snapshot

Ligand structure

Y6G

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.
-262.232	-223.724	73.413	-32.800	-79.116	0.105

Interactive mode: IFIE and PIEDA for fragment #331(B:401:Y6G )

Summations of interaction energy for fragment #331(B:401:Y6G )

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.
-262.232	-223.724	73.413	-32.8	-79.116	-0.105

Interaction energy analysis for fragmet #331(B:401:Y6G )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.893 / q_NPA : 0.980

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].
1	B	1	SER	0	-0.001	0.008	34.485	0.066	0.066	0.000	0.000	0.000	0.000
2	B	2	GLY	0	-0.032	-0.013	31.175	-0.093	-0.093	0.000	0.000	0.000	0.000
3	B	3	PHE	0	0.001	-0.007	25.979	-0.031	-0.031	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.919	0.948	22.330	8.856	8.856	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.846	0.918	17.640	10.375	10.375	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.039	-0.015	20.998	-0.095	-0.095	0.000	0.000	0.000	0.000
7	B	7	ALA	0	-0.001	0.008	18.143	-0.044	-0.044	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.002	-0.008	20.116	0.316	0.316	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.009	-0.003	20.739	-0.298	-0.298	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.002	-0.028	18.512	0.037	0.037	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.032	0.029	20.249	-0.339	-0.339	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.827	0.895	22.543	9.141	9.141	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.032	0.020	16.622	-0.188	-0.188	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.836	-0.903	18.272	-12.381	-12.381	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.098	-0.037	19.316	-0.444	-0.444	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.014	-0.008	18.993	0.237	0.237	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.016	0.049	14.403	-0.999	-0.999	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.006	-0.001	15.059	0.566	0.566	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.017	0.006	12.302	-2.085	-2.085	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.005	-0.003	9.557	1.215	1.215	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.032	0.014	8.354	-3.401	-3.401	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.024	0.008	6.498	3.420	3.420	0.000	0.000	0.000	0.000
23	B	23	GLY	0	-0.018	-0.010	6.328	-5.245	-5.245	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.019	-0.018	3.879	2.803	2.933	0.000	-0.014	-0.115	0.000
25	B	25	THR	0	-0.027	0.007	2.282	-7.499	-5.615	3.272	-1.737	-3.419	-0.015
26	B	26	THR	0	-0.016	-0.024	4.807	5.404	5.539	-0.001	-0.010	-0.125	0.000
27	B	27	LEU	0	-0.072	-0.029	4.726	-3.250	-3.079	-0.001	-0.010	-0.160	0.000
28	B	28	ASN	0	-0.018	-0.013	8.355	3.208	3.208	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.018	0.006	10.608	-1.638	-1.638	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.006	-0.002	13.112	1.040	1.040	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.033	-0.013	16.277	-0.135	-0.135	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.013	0.010	19.233	0.636	0.636	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.775	-0.867	22.127	-11.581	-11.581	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.851	-0.903	23.365	-12.369	-12.369	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.005	-0.005	18.224	-0.421	-0.421	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.023	-0.015	14.305	0.136	0.136	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.026	-0.021	14.450	-1.000	-1.000	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.015	0.000	9.002	0.275	0.275	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.041	0.030	6.222	0.722	0.722	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.877	0.911	7.083	23.570	23.570	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.055	-0.040	2.688	-21.594	-16.826	2.404	-1.953	-5.218	-0.023
42	B	42	VAL	0	0.027	0.003	2.623	-24.973	-22.294	0.750	-1.464	-1.965	-0.019
43	B	43	ILE	0	-0.052	-0.031	4.156	-1.770	-1.544	0.000	-0.056	-0.170	0.000
44	B	44	CYS	0	-0.066	-0.007	2.935	8.815	10.124	0.193	-0.336	-1.166	0.000
45	B	45	THR	0	-0.012	-0.040	1.906	-33.088	-34.693	10.075	-3.964	-4.506	-0.049
46	B	46	SER	0	0.002	-0.037	2.565	-19.496	-15.814	1.432	-1.751	-3.363	-0.017
47	B	47	GLU	-1	-0.930	-0.955	3.441	-24.744	-24.578	0.059	0.254	-0.478	0.000
48	B	48	ASP	-1	-0.763	-0.853	5.406	-38.773	-38.773	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.034	-0.002	2.353	-6.197	-2.831	7.850	-2.380	-8.835	0.010
50	B	50	LEU	0	0.017	0.024	4.418	4.068	4.374	0.000	-0.016	-0.290	0.000
51	B	51	ASN	0	-0.078	-0.049	6.911	4.215	4.215	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.003	0.031	5.569	1.325	1.325	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.021	0.004	8.651	1.560	1.560	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.023	-0.040	4.972	-2.432	-2.432	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.920	-0.950	11.034	-17.729	-17.729	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.809	-0.890	13.798	-18.646	-18.646	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.084	-0.055	7.276	-0.012	-0.012	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.031	-0.023	10.747	-0.662	-0.662	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.031	0.033	11.904	1.019	1.019	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.882	0.950	11.399	24.490	24.490	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.833	0.948	7.171	34.193	34.193	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.046	0.012	13.137	1.686	1.686	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.031	0.013	14.644	-1.632	-1.632	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.043	0.014	15.749	-0.564	-0.564	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.058	-0.019	11.710	0.080	0.080	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.021	0.008	9.406	-2.727	-2.727	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.011	0.000	11.859	1.849	1.849	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.050	0.024	12.716	-1.556	-1.556	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.012	-0.007	15.202	1.937	1.937	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.060	0.031	17.129	-0.603	-0.603	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.028	0.015	19.899	0.870	0.870	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.011	-0.017	20.308	-0.239	-0.239	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.034	-0.003	22.508	0.143	0.143	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.017	-0.007	17.121	-1.499	-1.499	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.016	0.007	18.743	0.725	0.725	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.855	0.931	19.005	11.811	11.811	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.023	0.014	15.381	0.400	0.400	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.075	-0.057	18.741	0.251	0.251	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.013	0.002	19.107	0.692	0.692	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.022	-0.003	14.575	-1.043	-1.043	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.013	0.010	15.943	0.844	0.844	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.015	0.020	12.384	-1.961	-1.961	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.005	0.020	14.540	1.035	1.035	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.005	0.001	14.154	-0.431	-0.431	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.033	-0.006	9.089	-0.998	-0.998	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.003	0.010	9.892	-2.634	-2.634	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.020	-0.016	9.234	0.752	0.752	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.886	0.939	12.225	15.997	15.997	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.009	-0.016	11.916	0.233	0.233	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.852	0.939	16.299	13.098	13.098	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.019	-0.002	18.390	-0.349	-0.349	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.856	-0.929	20.955	-12.032	-12.032	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.030	-0.012	23.704	0.736	0.736	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.019	-0.004	24.085	-0.488	-0.488	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.017	-0.023	22.350	0.618	0.618	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.000	0.004	25.125	0.295	0.295	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.884	0.935	24.271	12.096	12.096	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.010	0.016	24.579	-0.354	-0.354	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.014	0.003	23.254	0.426	0.426	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.996	0.996	26.355	8.802	8.802	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.052	-0.048	22.647	-0.217	-0.217	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.904	0.940	23.593	10.186	10.186	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.022	0.024	19.797	-0.223	-0.223	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.021	-0.016	20.381	0.452	0.452	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.826	0.888	15.429	13.131	13.131	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.046	-0.006	16.480	0.431	0.431	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.046	0.003	20.026	-0.470	-0.470	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.005	0.004	19.299	-0.116	-0.116	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.040	0.011	19.604	0.379	0.379	0.000	0.000	0.000	0.000
110	B	110	GLN	0	0.010	0.012	20.615	0.029	0.029	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.023	-0.026	18.283	-0.371	-0.371	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.021	-0.005	12.292	0.021	0.021	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.025	0.020	16.277	0.083	0.083	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.001	0.004	9.641	-0.311	-0.311	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.010	0.013	12.967	0.348	0.348	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.040	0.040	9.103	-0.726	-0.726	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.039	-0.012	9.449	0.794	0.794	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.051	0.017	6.483	-1.109	-1.109	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.022	-0.020	10.871	1.363	1.363	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.013	0.008	12.550	1.008	1.008	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.063	-0.019	14.190	1.505	1.505	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.002	-0.023	13.957	-0.510	-0.510	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.050	-0.011	11.912	0.014	0.014	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.018	-0.002	13.570	0.533	0.533	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.024	-0.012	13.823	-0.384	-0.384	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.002	-0.005	8.083	0.438	0.438	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.055	0.042	14.813	-0.447	-0.447	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.008	-0.002	12.192	-0.247	-0.247	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.034	0.021	14.888	0.274	0.274	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.007	0.022	13.456	-0.493	-0.493	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.739	0.844	14.528	11.329	11.329	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.054	0.025	16.977	-0.265	-0.265	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.045	0.002	14.201	-0.177	-0.177	0.000	0.000	0.000	0.000
134	B	134	PHE	0	0.015	-0.007	14.027	-0.584	-0.584	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.009	0.000	10.170	-0.628	-0.628	0.000	0.000	0.000	0.000
136	B	136	ILE	0	-0.008	-0.004	8.826	0.536	0.536	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.895	0.949	9.490	11.847	11.847	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.030	0.017	8.037	0.441	0.441	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.027	-0.017	6.292	-0.515	-0.515	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.019	-0.005	3.226	-0.318	1.036	0.182	-0.373	-1.164	0.003
141	B	141	LEU	0	0.062	0.040	2.412	-8.942	-6.733	1.940	-1.379	-2.770	-0.011
142	B	142	ASN	0	0.039	0.009	3.455	-2.869	0.379	0.540	-0.970	-2.817	0.007
143	B	143	GLY	0	0.035	0.028	4.285	0.919	1.408	0.028	-0.078	-0.438	0.002
144	B	144	SER	0	0.012	0.009	3.527	1.457	2.302	0.034	-0.198	-0.680	0.001
145	B	145	CYS	0	-0.040	-0.006	2.795	-5.257	-4.040	2.901	-1.100	-3.017	0.007
146	B	146	GLY	0	0.049	0.013	5.335	-2.019	-1.904	-0.001	-0.008	-0.106	0.000
147	B	147	SER	0	-0.051	-0.020	7.873	1.433	1.433	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.006	-0.012	9.616	-0.078	-0.078	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.035	-0.025	12.214	0.476	0.476	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.025	-0.028	13.987	-0.040	-0.040	0.000	0.000	0.000	0.000
151	B	151	ASN	0	-0.009	-0.020	17.751	0.434	0.434	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.057	-0.021	21.100	-0.180	-0.180	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.915	-0.951	24.183	-8.427	-8.427	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.036	0.013	27.813	0.024	0.024	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.868	-0.953	28.814	-8.897	-8.897	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.052	-0.015	26.075	-0.243	-0.243	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.010	-0.007	20.674	0.044	0.044	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.043	-0.021	22.181	-0.046	-0.046	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.054	0.009	16.912	-0.083	-0.083	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.021	0.006	15.992	0.155	0.155	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.008	0.020	7.225	-0.381	-0.381	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.034	0.042	9.508	-0.589	-0.589	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.014	0.003	1.996	-11.430	-13.038	7.512	-2.183	-3.721	0.018
164	B	164	HIS	0	-0.011	-0.011	5.043	-5.553	-5.553	0.000	0.000	0.000	0.000
165	B	165	MET	0	-0.028	-0.012	2.534	-16.851	-12.400	8.751	-4.349	-8.852	0.004
166	B	166	GLU	-1	-0.833	-0.908	1.770	-38.881	-40.104	16.273	-5.146	-9.904	0.006
167	B	167	LEU	0	-0.005	0.002	2.483	-9.728	-6.560	0.951	-1.395	-2.724	-0.020
168	B	168	PRO	0	0.034	-0.002	4.288	0.027	0.279	-0.001	-0.010	-0.242	0.000
169	B	169	THR	0	-0.044	-0.028	6.354	0.184	0.184	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.023	0.023	6.526	0.727	0.727	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.057	-0.010	6.807	0.320	0.320	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.028	-0.031	3.409	0.750	1.517	0.010	-0.162	-0.616	0.001
173	B	173	ALA	0	0.034	0.013	6.436	-0.147	-0.147	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.038	0.002	6.736	-0.360	-0.360	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.034	-0.006	9.064	-0.035	-0.035	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.750	-0.852	12.281	-14.241	-14.241	0.000	0.000	0.000	0.000
177	B	177	LEU	0	0.001	-0.009	14.437	-1.115	-1.115	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.891	-0.910	16.338	-13.607	-13.607	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.004	0.011	13.456	-0.303	-0.303	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.042	-0.040	12.756	-0.946	-0.946	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.049	0.011	6.315	0.060	0.060	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.068	-0.018	11.827	1.239	1.239	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.069	0.028	11.571	-0.373	-0.373	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.049	-0.019	11.349	-0.311	-0.311	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.024	-0.004	6.597	-0.301	-0.301	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.065	0.032	6.162	0.190	0.190	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.705	-0.782	3.580	-31.648	-30.905	0.014	-0.137	-0.620	0.000
188	B	188	ARG	1	0.895	0.946	3.201	18.281	19.458	0.115	-0.305	-0.987	-0.002
189	B	189	GLN	0	-0.008	-0.014	2.493	-11.038	-5.916	7.888	-3.814	-9.196	-0.011
190	B	190	THR	0	-0.018	-0.015	3.512	1.465	-0.330	0.174	2.417	-0.796	0.003
191	B	191	ALA	0	-0.003	0.001	5.193	-0.224	0.010	0.000	-0.014	-0.220	0.000
192	B	192	GLN	0	0.000	-0.015	3.809	1.128	1.654	0.069	-0.159	-0.436	0.000
193	B	193	ALA	0	-0.017	0.001	8.299	0.004	0.004	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.020	0.018	10.756	0.006	0.006	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.011	-0.013	12.334	0.300	0.300	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.009	-0.004	15.900	-0.301	-0.301	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.842	-0.915	16.637	-11.441	-11.441	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.005	-0.033	18.498	0.182	0.182	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.020	-0.009	21.257	-0.246	-0.246	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.014	0.003	19.717	0.209	0.209	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.019	-0.030	24.077	0.092	0.092	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.029	0.011	26.976	0.167	0.167	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.010	0.003	22.201	0.322	0.322	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.019	0.013	25.454	0.110	0.110	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.005	-0.005	27.312	0.173	0.173	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.031	0.023	28.059	0.180	0.180	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.002	0.001	26.409	0.152	0.152	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.011	-0.001	28.540	0.127	0.127	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.012	-0.035	31.690	0.133	0.133	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.019	0.013	29.770	0.137	0.137	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.009	-0.011	31.306	0.108	0.108	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.017	-0.003	32.788	0.142	0.142	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.046	-0.016	34.177	0.137	0.137	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.051	-0.040	32.482	0.086	0.086	0.000	0.000	0.000	0.000
215	B	215	GLY	0	0.010	0.021	35.360	0.038	0.038	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.865	-0.927	33.104	-6.947	-6.947	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.951	0.952	36.087	6.028	6.028	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.047	-0.031	33.194	0.162	0.162	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.006	0.000	34.277	0.082	0.082	0.000	0.000	0.000	0.000
220	B	220	LEU	0	0.013	0.024	37.498	-0.012	-0.012	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.051	-0.026	39.881	0.187	0.187	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.943	0.971	42.352	5.773	5.773	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.054	-0.022	42.095	0.137	0.137	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.044	-0.009	42.915	-0.062	-0.062	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.031	-0.039	39.175	-0.016	-0.016	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.000	0.007	42.089	0.019	0.019	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.064	0.029	36.359	-0.075	-0.075	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.007	-0.009	37.898	-0.233	-0.233	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.814	-0.871	38.551	-6.417	-6.417	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.040	0.017	32.395	-0.109	-0.109	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.039	0.012	34.051	-0.264	-0.264	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.015	-0.003	33.854	-0.152	-0.152	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.029	-0.014	34.178	-0.104	-0.104	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.003	-0.004	30.921	-0.148	-0.148	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.001	-0.008	28.682	-0.239	-0.239	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.886	0.964	29.679	6.946	6.946	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.018	-0.016	29.187	0.025	0.025	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.030	-0.002	24.323	-0.296	-0.296	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.022	0.009	25.192	-0.291	-0.291	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.871	-0.901	24.046	-9.314	-9.314	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.009	0.023	27.070	0.253	0.253	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.001	-0.005	30.090	-0.148	-0.148	0.000	0.000	0.000	0.000
243	B	243	THR	0	-0.009	-0.034	31.428	0.167	0.167	0.000	0.000	0.000	0.000
244	B	244	GLN	0	-0.005	-0.022	34.231	0.070	0.070	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.796	-0.881	32.760	-7.560	-7.560	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.012	0.008	28.684	0.075	0.075	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.020	-0.010	32.722	0.014	0.014	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.830	-0.913	36.077	-6.770	-6.770	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.050	-0.021	30.016	0.019	0.019	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.062	-0.027	31.243	-0.019	-0.019	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.027	0.019	34.602	0.127	0.127	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.006	-0.019	35.747	0.139	0.139	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.008	0.008	31.760	0.081	0.081	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.047	-0.029	36.492	0.135	0.135	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.026	-0.019	39.181	0.137	0.137	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.046	-0.019	37.258	0.069	0.069	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.016	-0.028	37.437	0.096	0.096	0.000	0.000	0.000	0.000
258	B	258	GLY	0	-0.004	0.016	40.694	0.084	0.084	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.010	0.011	39.267	0.079	0.079	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.037	0.045	40.146	-0.149	-0.149	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.072	0.030	36.002	-0.038	-0.038	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.009	-0.021	37.932	-0.090	-0.090	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.761	-0.833	40.100	-5.917	-5.917	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.022	0.006	34.785	-0.007	-0.007	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.063	-0.031	35.482	-0.158	-0.158	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.008	0.019	36.563	-0.063	-0.063	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.013	-0.010	36.745	0.034	0.034	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.003	0.003	30.095	-0.051	-0.051	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.865	0.926	33.741	6.293	6.293	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.887	-0.952	35.680	-6.291	-6.291	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.044	-0.019	32.142	-0.015	-0.015	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.051	-0.018	29.297	-0.106	-0.106	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.079	-0.033	32.585	-0.045	-0.045	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.039	-0.026	35.706	0.043	0.043	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.036	0.031	32.101	0.011	0.011	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.002	-0.008	28.787	0.102	0.102	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.103	-0.053	32.811	0.168	0.168	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.019	0.010	31.861	0.109	0.109	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.888	0.970	32.886	6.450	6.450	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.006	-0.008	29.172	-0.108	-0.108	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.011	0.007	29.482	0.202	0.202	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.010	-0.009	28.381	-0.217	-0.217	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.029	-0.005	27.384	-0.188	-0.188	0.000	0.000	0.000	0.000
284	B	284	SER	0	0.004	0.009	24.464	-0.277	-0.277	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.014	-0.011	25.457	0.233	0.233	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.030	-0.013	21.634	0.067	0.067	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.005	-0.006	25.337	0.042	0.042	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.779	-0.872	20.675	-10.031	-10.031	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.744	-0.828	20.360	-9.780	-9.780	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.806	-0.898	15.911	-11.445	-11.445	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.048	-0.017	20.467	-0.125	-0.125	0.000	0.000	0.000	0.000
292	B	292	THR	0	-0.010	-0.023	22.844	0.246	0.246	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.052	-0.002	25.430	0.114	0.114	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.007	0.005	26.964	0.159	0.159	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.758	-0.821	23.376	-9.490	-9.490	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.017	0.007	26.441	0.084	0.084	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.034	0.015	29.049	0.141	0.141	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.877	0.930	23.793	9.314	9.314	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.012	-0.019	25.668	0.106	0.106	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.057	-0.022	29.731	0.100	0.100	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.049	-0.010	32.990	0.209	0.209	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.027	-0.009	32.491	0.132	0.132	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.036	-0.018	30.434	0.057	0.057	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.022	-0.011	30.564	-0.111	-0.111	0.000	0.000	0.000	0.000
305	B	305	PHE	-1	-0.892	-0.927	27.473	-8.755	-8.755	0.000	0.000	0.000	0.000
306	B	506	HOH	0	0.003	-0.009	24.786	0.055	0.055	0.000	0.000	0.000	0.000
307	B	507	HOH	0	0.008	-0.012	44.109	-0.014	-0.014	0.000	0.000	0.000	0.000
308	B	509	HOH	0	-0.032	-0.042	44.027	-0.042	-0.042	0.000	0.000	0.000	0.000
309	B	514	HOH	0	-0.023	-0.040	24.484	-0.094	-0.094	0.000	0.000	0.000	0.000
310	B	516	HOH	0	-0.027	-0.040	18.678	-0.133	-0.133	0.000	0.000	0.000	0.000
311	B	519	HOH	0	-0.040	-0.035	13.907	-0.179	-0.179	0.000	0.000	0.000	0.000
312	B	520	HOH	0	-0.004	0.000	22.399	-0.208	-0.208	0.000	0.000	0.000	0.000
313	B	521	HOH	0	-0.012	-0.011	10.947	0.134	0.134	0.000	0.000	0.000	0.000
314	B	523	HOH	0	-0.009	-0.018	15.189	0.445	0.445	0.000	0.000	0.000	0.000
315	B	525	HOH	0	-0.041	-0.062	12.442	0.041	0.041	0.000	0.000	0.000	0.000
316	B	527	HOH	0	-0.013	-0.017	8.920	1.029	1.029	0.000	0.000	0.000	0.000
317	B	530	HOH	0	0.022	0.004	18.534	-0.262	-0.262	0.000	0.000	0.000	0.000
318	B	531	HOH	0	-0.059	-0.047	23.518	0.044	0.044	0.000	0.000	0.000	0.000
319	B	536	HOH	0	-0.019	-0.028	10.700	-0.223	-0.223	0.000	0.000	0.000	0.000
320	B	537	HOH	0	-0.009	-0.040	7.680	0.480	0.480	0.000	0.000	0.000	0.000
321	B	538	HOH	0	-0.007	-0.012	17.339	-0.273	-0.273	0.000	0.000	0.000	0.000
322	B	539	HOH	0	-0.015	-0.023	13.832	0.021	0.021	0.000	0.000	0.000	0.000
323	B	540	HOH	0	-0.005	-0.012	15.162	-0.152	-0.152	0.000	0.000	0.000	0.000
324	B	546	HOH	0	-0.046	-0.043	6.608	-1.929	-1.929	0.000	0.000	0.000	0.000
325	B	549	HOH	0	-0.010	-0.011	28.715	-0.076	-0.076	0.000	0.000	0.000	0.000
326	B	552	HOH	0	-0.013	-0.009	12.483	-0.223	-0.223	0.000	0.000	0.000	0.000
327	B	553	HOH	0	0.032	0.019	41.906	-0.043	-0.043	0.000	0.000	0.000	0.000
328	B	569	HOH	0	0.010	0.005	43.430	-0.047	-0.047	0.000	0.000	0.000	0.000
329	B	588	HOH	0	-0.060	-0.046	16.298	0.446	0.446	0.000	0.000	0.000	0.000
330	B	589	HOH	0	-0.018	-0.022	25.880	-0.056	-0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:401:Y6G )