FMO DATABASE

FMODB ID: YQLG2

Calculation Name: 7LME-B-Xray89

Preferred Name:

Target Type:

Ligand Name: ~{n}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide

ligand 3-letter code: Y6J

PDB ID: 7LME

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	347
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4574385.865217
FMO2-HF: Nuclear repulsion	4447953.437569
FMO2-HF: Total energy	-126432.427648
FMO2-MP2: Total energy	-126787.572998

3D Structure

Snapshot

Ligand structure

Y6J

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.
-111.376	-76.835	66.843	-24.044	-77.345	0.018

Interactive mode: IFIE and PIEDA for fragment #347(B:401:Y6J )

Summations of interaction energy for fragment #347(B:401:Y6J )

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.
-111.376	-76.835	66.843	-24.044	-77.345	-0.018

Interaction energy analysis for fragmet #347(B:401:Y6J )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : 0.027

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	-0.010	0.003	34.543	-0.011	-0.011	0.000	0.000	0.000	0.000
2	B	2	GLY	0	-0.041	-0.021	31.250	0.003	0.003	0.000	0.000	0.000	0.000
3	B	3	PHE	0	0.002	-0.003	25.799	0.016	0.016	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.933	0.955	22.934	-0.575	-0.575	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.901	0.953	17.676	-1.030	-1.030	0.000	0.000	0.000	0.000
6	B	6	MET	0	0.006	0.019	20.982	0.008	0.008	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.024	0.037	18.206	0.048	0.048	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.027	0.006	20.172	-0.107	-0.107	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.003	-0.005	20.906	0.063	0.063	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.011	-0.027	18.723	0.018	0.018	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.014	0.017	20.419	0.048	0.048	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.895	0.946	22.857	-0.779	-0.779	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.046	0.026	16.548	-0.012	-0.012	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.814	-0.875	18.391	1.148	1.148	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.072	-0.026	19.447	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.005	0.000	18.982	-0.118	-0.118	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.051	0.018	12.873	0.043	0.043	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.008	-0.003	15.402	-0.202	-0.202	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.002	-0.001	11.745	0.331	0.331	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.001	-0.010	10.674	-0.309	-0.309	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.020	-0.012	7.584	0.333	0.333	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.074	-0.019	7.121	-0.216	-0.216	0.000	0.000	0.000	0.000
23	B	23	GLY	0	-0.012	-0.012	6.195	-0.763	-0.763	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.007	-0.002	2.306	-0.605	0.543	1.046	-0.725	-1.469	0.000
25	B	25	THR	0	-0.001	0.013	2.607	-3.718	-0.614	3.089	-1.677	-4.515	-0.003
26	B	26	THR	0	0.032	0.028	3.596	-1.024	-0.901	0.031	0.079	-0.234	0.000
27	B	27	LEU	0	-0.052	-0.014	4.769	1.051	1.263	-0.001	-0.007	-0.204	0.000
28	B	28	ASN	0	-0.051	-0.033	7.941	-1.409	-1.409	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.027	0.008	10.548	0.163	0.163	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.006	-0.003	13.309	-0.017	-0.017	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.032	-0.026	16.124	-0.124	-0.124	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.001	0.001	19.541	0.008	0.008	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.794	-0.895	22.150	0.651	0.651	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.829	-0.898	23.893	0.484	0.484	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.016	-0.008	18.833	-0.067	-0.067	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.008	-0.006	14.764	0.099	0.099	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.005	0.002	15.056	-0.117	-0.117	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.013	-0.001	9.748	0.125	0.125	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.032	0.031	6.347	-0.357	-0.357	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.857	0.903	7.471	-1.556	-1.556	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.051	-0.051	3.147	-8.708	-4.235	0.950	-1.390	-4.033	-0.014
42	B	42	VAL	0	0.011	0.008	4.200	-2.593	-2.280	0.000	-0.041	-0.272	0.000
43	B	43	ILE	0	-0.055	-0.032	5.486	-0.836	-0.836	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.057	-0.015	4.470	0.411	0.870	0.000	-0.050	-0.409	0.000
45	B	45	THR	0	0.006	-0.023	2.612	-7.301	-4.708	0.699	-1.388	-1.904	-0.019
46	B	46	SER	0	0.021	-0.016	2.488	-4.538	-2.155	2.006	-1.385	-3.005	-0.004
47	B	47	GLU	-1	-0.950	-0.974	3.205	-3.055	-3.469	0.169	0.705	-0.461	0.001
48	B	48	ASP	-1	-0.739	-0.830	5.761	-3.357	-3.357	0.000	0.000	0.000	0.000
49	B	49	MET	0	0.009	0.015	2.588	-3.053	-1.249	7.987	-2.072	-7.719	0.015
50	B	50	LEU	0	-0.019	0.010	5.449	1.612	1.612	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.078	-0.049	7.800	0.749	0.749	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.014	0.040	6.342	0.048	0.048	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.019	0.005	9.653	0.468	0.468	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.035	-0.022	4.731	-0.830	-0.644	0.000	-0.030	-0.156	0.000
55	B	55	GLU	-1	-0.882	-0.943	11.611	-0.263	-0.263	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.867	-0.927	14.775	-0.833	-0.833	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.112	-0.070	8.418	-0.032	-0.032	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.037	-0.028	12.007	-0.034	-0.034	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.009	0.003	13.667	0.054	0.054	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.844	0.924	11.101	1.757	1.757	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.836	0.936	7.291	2.461	2.461	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.050	0.017	13.878	0.172	0.172	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.042	0.022	15.286	-0.037	-0.037	0.000	0.000	0.000	0.000
64	B	64	HIS	0	-0.018	-0.016	16.199	0.088	0.088	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.041	-0.017	11.553	-0.020	-0.020	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.039	0.014	10.741	-0.171	-0.171	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.031	-0.009	11.775	0.090	0.090	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.049	0.025	12.745	0.141	0.141	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.038	-0.020	15.344	-0.167	-0.167	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.059	0.036	16.959	0.167	0.167	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.019	0.011	19.279	-0.081	-0.081	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.056	-0.038	19.138	-0.018	-0.018	0.000	0.000	0.000	0.000
73	B	73	VAL	0	0.029	0.019	21.221	-0.074	-0.074	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.024	-0.013	17.450	0.026	0.026	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.008	0.007	18.907	-0.028	-0.028	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.877	0.942	17.577	-0.034	-0.034	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.029	0.012	16.345	0.026	0.026	0.000	0.000	0.000	0.000
78	B	78	ILE	0	0.011	-0.007	19.634	-0.092	-0.092	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.007	-0.005	20.472	-0.033	-0.033	0.000	0.000	0.000	0.000
80	B	80	HIS	0	0.008	0.017	15.941	0.022	0.022	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.058	-0.016	17.230	-0.043	-0.043	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.004	0.011	12.438	0.050	0.050	0.000	0.000	0.000	0.000
83	B	83	GLN	0	-0.031	-0.007	14.607	-0.078	-0.078	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.021	-0.011	12.668	0.085	0.085	0.000	0.000	0.000	0.000
85	B	85	CYS	0	0.015	0.011	7.429	-0.239	-0.239	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.028	-0.008	8.814	0.332	0.332	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.014	-0.020	10.844	-0.334	-0.334	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.879	0.937	13.039	-0.656	-0.656	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.015	-0.015	13.329	-0.184	-0.184	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.849	0.922	17.301	-0.334	-0.334	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.015	-0.023	19.612	-0.078	-0.078	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.958	-0.977	22.302	0.209	0.209	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.039	-0.014	24.769	-0.012	-0.012	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.028	0.007	24.775	0.046	0.046	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.021	-0.013	22.295	-0.098	-0.098	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.001	0.008	25.711	0.008	0.008	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.895	0.943	24.681	-0.725	-0.725	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.012	0.008	24.345	0.089	0.089	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.039	-0.007	23.276	-0.059	-0.059	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.865	0.869	26.153	-0.668	-0.668	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.063	-0.042	22.575	0.092	0.092	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.845	0.863	23.642	-0.893	-0.893	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.019	-0.005	19.602	0.134	0.134	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.008	-0.005	20.135	-0.120	-0.120	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.805	0.886	14.010	-1.516	-1.516	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.043	-0.012	16.421	-0.142	-0.142	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.019	-0.012	19.382	0.035	0.035	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.017	0.011	19.042	0.101	0.101	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.028	0.000	19.556	-0.143	-0.143	0.000	0.000	0.000	0.000
110	B	110	GLN	0	0.011	0.022	20.588	-0.030	-0.030	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.018	-0.038	18.396	0.158	0.158	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.011	0.007	12.403	-0.058	-0.058	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.021	0.018	16.477	-0.028	-0.028	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.019	0.012	9.825	0.140	0.140	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.011	0.013	13.053	-0.313	-0.313	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.035	0.036	9.172	0.396	0.396	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.033	-0.008	9.626	-0.782	-0.782	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.058	0.026	6.500	0.910	0.910	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.018	-0.013	10.149	-0.314	-0.314	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.033	0.019	12.211	-0.329	-0.329	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.060	-0.014	14.383	-0.222	-0.222	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.006	-0.028	14.103	0.219	0.219	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.054	-0.011	12.057	-0.172	-0.172	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.025	0.001	13.477	-0.246	-0.246	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.021	-0.009	13.683	0.291	0.291	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.018	-0.010	8.241	-0.131	-0.131	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.013	0.019	14.934	0.258	0.258	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.012	0.003	12.306	0.122	0.122	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.031	0.023	14.988	-0.085	-0.085	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.013	0.026	13.251	0.274	0.274	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.706	0.824	14.367	-1.598	-1.598	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.038	0.027	16.984	0.087	0.087	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.026	0.005	15.089	0.167	0.167	0.000	0.000	0.000	0.000
134	B	134	PHE	0	0.035	0.002	13.312	0.095	0.095	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.002	0.000	10.619	0.357	0.357	0.000	0.000	0.000	0.000
136	B	136	ILE	0	-0.010	-0.007	8.903	-0.494	-0.494	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.899	0.951	9.341	-1.053	-1.053	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.020	0.012	8.084	-0.323	-0.323	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.036	-0.025	6.494	-0.851	-0.851	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.013	-0.010	3.208	-0.283	0.886	0.081	-0.326	-0.925	0.002
141	B	141	LEU	0	0.058	0.038	2.439	-7.945	-5.868	1.745	-1.265	-2.557	-0.011
142	B	142	ASN	0	0.038	0.009	2.786	-1.657	2.318	1.510	-1.405	-4.081	-0.001
143	B	143	GLY	0	0.040	0.019	4.444	-1.496	-0.989	0.014	-0.084	-0.436	0.001
144	B	144	SER	0	-0.023	-0.015	3.815	0.189	0.847	0.012	-0.129	-0.540	0.001
145	B	145	CYS	0	-0.035	0.000	2.435	-6.935	-7.537	6.664	-1.910	-4.152	0.009
146	B	146	GLY	0	0.057	0.017	5.175	-2.160	-2.010	-0.001	-0.013	-0.136	0.000
147	B	147	SER	0	-0.054	-0.026	7.908	-1.168	-1.168	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.019	0.004	9.633	0.478	0.478	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.039	-0.031	12.222	-0.085	-0.085	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.028	-0.027	14.016	-0.162	-0.162	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.021	-0.007	17.786	-0.076	-0.076	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.058	-0.019	21.192	0.003	0.003	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.909	-0.951	24.304	0.690	0.690	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.034	0.012	27.848	-0.027	-0.027	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.829	-0.920	29.229	0.648	0.648	0.000	0.000	0.000	0.000
156	B	156	CYM	-1	-0.806	-0.793	27.243	0.819	0.819	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.009	-0.001	20.709	0.037	0.037	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.008	0.008	22.217	-0.033	-0.033	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.044	0.018	16.928	0.117	0.117	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.005	0.009	15.990	-0.139	-0.139	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.037	0.014	7.202	-0.431	-0.431	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.036	0.038	9.449	-0.333	-0.333	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.006	-0.006	2.017	-12.850	-14.557	7.635	-2.201	-3.728	0.026
164	B	164	HIS	0	-0.010	-0.002	4.259	-1.325	-0.718	0.016	-0.074	-0.550	0.000
165	B	165	MET	0	0.003	0.006	2.225	-10.213	-6.053	13.281	-5.326	-12.115	0.013
166	B	166	GLU	-1	-0.837	-0.913	1.982	-19.509	-18.053	8.799	-1.003	-9.252	0.002
167	B	167	LEU	0	-0.032	-0.008	3.752	-2.598	-1.525	0.024	-0.244	-0.854	0.000
168	B	168	PRO	0	0.024	-0.002	5.159	-0.676	-0.676	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.038	-0.028	7.599	-0.277	-0.277	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.022	0.023	6.179	-0.354	-0.354	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.057	-0.013	6.804	-0.172	-0.172	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.026	-0.022	3.561	1.821	2.467	0.006	-0.130	-0.522	0.000
173	B	173	ALA	0	0.035	0.013	6.346	-2.266	-2.266	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.032	-0.001	6.764	2.736	2.736	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.027	0.001	8.374	-0.777	-0.777	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.751	-0.858	10.895	1.848	1.848	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.005	-0.008	13.368	0.181	0.181	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.903	-0.909	15.612	0.758	0.758	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.019	0.018	11.538	-0.173	-0.173	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.048	-0.032	11.047	-0.054	-0.054	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.036	0.005	4.548	-0.137	0.148	0.004	-0.039	-0.250	0.000
182	B	182	TYR	0	-0.068	-0.014	10.357	-0.655	-0.655	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.031	0.004	10.580	0.321	0.321	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.043	-0.013	10.553	-0.013	-0.013	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.014	0.004	5.623	-0.190	-0.190	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.031	0.022	4.666	-0.002	0.140	-0.001	-0.023	-0.119	0.000
187	B	187	ASP	-1	-0.670	-0.794	2.578	-2.364	-1.537	4.716	-2.524	-3.019	-0.014
188	B	188	ARG	1	0.901	0.943	2.289	4.512	2.034	2.493	2.653	-2.668	-0.005
189	B	189	GLN	0	-0.010	-0.005	2.445	-11.058	-6.310	3.809	-2.387	-6.169	-0.018
190	B	190	THR	0	-0.011	-0.012	3.448	-0.017	-0.051	0.042	0.464	-0.472	0.001
191	B	191	ALA	0	-0.011	-0.007	4.900	-0.108	-0.046	-0.001	-0.003	-0.059	0.000
192	B	192	GLN	0	0.000	-0.003	3.050	0.923	1.320	0.019	-0.090	-0.326	0.000
193	B	193	ALA	0	0.000	0.004	8.059	0.287	0.287	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.012	0.011	11.265	0.102	0.102	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.005	-0.005	12.263	-0.212	-0.212	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.015	-0.003	15.723	0.092	0.092	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.828	-0.902	16.518	1.380	1.380	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.008	-0.010	19.266	-0.084	-0.084	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.017	-0.011	20.938	0.096	0.096	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.031	-0.013	19.570	-0.052	-0.052	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.027	-0.030	23.855	-0.018	-0.018	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.009	0.001	26.800	-0.031	-0.031	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.019	-0.001	22.079	-0.071	-0.071	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.014	0.017	25.319	-0.022	-0.022	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.006	-0.006	27.155	-0.035	-0.035	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.031	0.027	27.919	-0.031	-0.031	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.018	-0.009	26.183	-0.028	-0.028	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.018	0.007	28.419	-0.030	-0.030	0.000	0.000	0.000	0.000
209	B	209	TYR	0	0.002	-0.023	31.562	-0.023	-0.023	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.024	0.015	29.624	-0.021	-0.021	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.005	-0.009	31.222	-0.022	-0.022	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.021	0.000	32.658	-0.025	-0.025	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.050	-0.021	34.207	-0.021	-0.021	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.030	-0.023	32.352	-0.018	-0.018	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.026	-0.004	35.207	-0.013	-0.013	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.870	-0.942	33.193	0.323	0.323	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.978	0.968	36.179	-0.271	-0.271	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.069	-0.030	33.171	-0.015	-0.015	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.019	0.007	34.192	-0.011	-0.011	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.004	0.013	37.467	0.003	0.003	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.038	-0.030	39.877	-0.016	-0.016	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.938	0.978	42.681	-0.202	-0.202	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.052	-0.029	42.268	-0.015	-0.015	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.084	0.042	43.535	0.010	0.010	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.036	-0.035	39.162	-0.004	-0.004	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.005	-0.015	42.331	0.012	0.012	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.075	0.030	35.976	0.002	0.002	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.018	-0.009	37.913	0.003	0.003	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.786	-0.872	38.472	0.251	0.251	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.051	-0.036	32.089	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.022	-0.003	33.864	0.028	0.028	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.008	0.002	34.285	0.007	0.007	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.031	-0.007	34.628	-0.006	-0.006	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.015	0.006	31.005	0.006	0.006	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.018	0.008	30.048	0.024	0.024	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.907	0.979	30.102	-0.288	-0.288	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.063	-0.049	28.893	-0.020	-0.020	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.045	-0.021	22.573	0.015	0.015	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.024	0.007	25.141	0.062	0.062	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.820	-0.854	23.759	0.773	0.773	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.035	0.006	27.175	-0.033	-0.033	0.000	0.000	0.000	0.000
242	B	242	LEU	0	0.005	-0.003	29.890	0.034	0.034	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.038	0.000	30.877	-0.043	-0.043	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.010	-0.024	33.607	-0.005	-0.005	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.850	-0.919	32.253	0.496	0.496	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.002	0.007	27.824	-0.031	-0.031	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.014	-0.011	32.560	0.002	0.002	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.847	-0.915	35.966	0.394	0.394	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.046	-0.016	29.861	0.003	0.003	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.048	-0.024	31.092	0.007	0.007	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.034	0.028	34.443	-0.020	-0.020	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.013	-0.021	35.738	-0.021	-0.021	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.023	0.016	31.656	-0.012	-0.012	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.028	-0.010	36.388	-0.024	-0.024	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.018	-0.015	39.083	-0.020	-0.020	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.035	-0.013	37.090	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.039	-0.045	37.440	-0.014	-0.014	0.000	0.000	0.000	0.000
258	B	258	GLY	0	-0.008	0.015	40.675	-0.015	-0.015	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.013	0.005	39.210	-0.014	-0.014	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.064	0.059	40.061	0.022	0.022	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.052	0.017	35.987	0.003	0.003	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.022	-0.025	37.794	0.008	0.008	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.845	-0.922	39.846	0.272	0.272	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.022	0.006	34.650	-0.007	-0.007	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.074	-0.037	35.253	0.015	0.015	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.004	0.000	36.333	-0.003	-0.003	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.013	-0.006	36.566	-0.014	-0.014	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.007	0.000	29.992	-0.003	-0.003	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.902	0.959	33.715	-0.280	-0.280	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.892	-0.942	35.808	0.229	0.229	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.012	-0.004	32.031	-0.009	-0.009	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.053	-0.018	29.029	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.077	-0.038	32.396	-0.006	-0.006	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.015	-0.004	35.550	-0.020	-0.020	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.021	0.024	32.218	-0.013	-0.013	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.014	-0.009	28.353	-0.008	-0.008	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.055	-0.030	33.284	-0.020	-0.020	0.000	0.000	0.000	0.000
278	B	278	GLY	0	-0.004	0.001	32.985	-0.009	-0.009	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.904	0.976	33.530	-0.255	-0.255	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.002	-0.010	29.500	0.008	0.008	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.010	0.004	29.618	-0.014	-0.014	0.000	0.000	0.000	0.000
282	B	282	LEU	0	0.005	0.005	28.243	0.027	0.027	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.020	-0.002	27.446	0.028	0.028	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.011	0.014	24.655	0.006	0.006	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.036	-0.002	25.652	-0.020	-0.020	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.041	-0.011	21.562	-0.019	-0.019	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.015	-0.019	25.257	0.010	0.010	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.780	-0.863	20.632	0.945	0.945	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.734	-0.823	20.180	0.965	0.965	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.798	-0.896	16.032	1.686	1.686	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.041	-0.017	20.346	0.057	0.057	0.000	0.000	0.000	0.000
292	B	292	THR	0	-0.018	-0.017	23.088	-0.081	-0.081	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.052	-0.003	25.374	-0.030	-0.030	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.028	0.015	27.156	-0.038	-0.038	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.757	-0.837	23.034	1.032	1.032	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.004	0.001	26.426	-0.025	-0.025	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.026	0.017	29.063	-0.033	-0.033	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.875	0.928	23.071	-0.963	-0.963	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.027	-0.034	25.116	-0.059	-0.059	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.071	-0.035	29.532	-0.031	-0.031	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.041	-0.012	32.744	-0.037	-0.037	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.039	-0.008	32.131	-0.021	-0.021	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.043	-0.018	30.650	-0.013	-0.013	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.014	-0.006	30.478	0.019	0.019	0.000	0.000	0.000	0.000
305	B	305	PHE	-1	-0.945	-0.971	27.135	0.665	0.665	0.000	0.000	0.000	0.000
306	B	504	HOH	0	0.029	0.015	24.558	-0.018	-0.018	0.000	0.000	0.000	0.000
307	B	505	HOH	0	-0.022	-0.027	20.941	-0.038	-0.038	0.000	0.000	0.000	0.000
308	B	506	HOH	0	-0.017	-0.016	19.890	0.006	0.006	0.000	0.000	0.000	0.000
309	B	508	HOH	0	0.003	-0.019	18.080	0.057	0.057	0.000	0.000	0.000	0.000
310	B	509	HOH	0	-0.043	-0.045	13.784	0.102	0.102	0.000	0.000	0.000	0.000
311	B	511	HOH	0	-0.035	-0.028	23.633	-0.013	-0.013	0.000	0.000	0.000	0.000
312	B	513	HOH	0	-0.065	-0.047	22.081	-0.034	-0.034	0.000	0.000	0.000	0.000
313	B	518	HOH	0	0.033	0.011	7.057	0.019	0.019	0.000	0.000	0.000	0.000
314	B	521	HOH	0	-0.033	-0.025	36.405	0.000	0.000	0.000	0.000	0.000	0.000
315	B	522	HOH	0	-0.023	-0.043	24.330	0.027	0.027	0.000	0.000	0.000	0.000
316	B	525	HOH	0	-0.011	-0.026	12.456	0.085	0.085	0.000	0.000	0.000	0.000
317	B	526	HOH	0	0.013	-0.001	17.508	-0.053	-0.053	0.000	0.000	0.000	0.000
318	B	528	HOH	0	-0.017	-0.014	21.603	-0.003	-0.003	0.000	0.000	0.000	0.000
319	B	531	HOH	0	-0.029	-0.028	38.405	-0.007	-0.007	0.000	0.000	0.000	0.000
320	B	532	HOH	0	-0.018	-0.027	10.114	0.389	0.389	0.000	0.000	0.000	0.000
321	B	538	HOH	0	0.030	0.020	15.437	0.059	0.059	0.000	0.000	0.000	0.000
322	B	543	HOH	0	-0.019	-0.024	12.537	-0.049	-0.049	0.000	0.000	0.000	0.000
323	B	545	HOH	0	-0.018	-0.006	23.365	-0.037	-0.037	0.000	0.000	0.000	0.000
324	B	546	HOH	0	0.021	0.008	22.044	-0.041	-0.041	0.000	0.000	0.000	0.000
325	B	548	HOH	0	-0.048	-0.035	9.388	-0.083	-0.083	0.000	0.000	0.000	0.000
326	B	550	HOH	0	0.011	-0.002	18.468	0.002	0.002	0.000	0.000	0.000	0.000
327	B	551	HOH	0	-0.026	-0.022	12.268	-0.113	-0.113	0.000	0.000	0.000	0.000
328	B	554	HOH	0	0.012	-0.005	9.680	0.091	0.091	0.000	0.000	0.000	0.000
329	B	555	HOH	0	0.000	-0.009	25.552	0.002	0.002	0.000	0.000	0.000	0.000
330	B	557	HOH	0	0.005	-0.005	26.804	-0.004	-0.004	0.000	0.000	0.000	0.000
331	B	558	HOH	0	-0.010	-0.025	19.131	-0.048	-0.048	0.000	0.000	0.000	0.000
332	B	561	HOH	0	-0.014	-0.005	24.303	-0.014	-0.014	0.000	0.000	0.000	0.000
333	B	563	HOH	0	-0.040	-0.039	5.571	-0.505	-0.466	0.000	-0.004	-0.034	0.000
334	B	565	HOH	0	0.003	-0.007	7.871	0.030	0.030	0.000	0.000	0.000	0.000
335	B	569	HOH	0	-0.005	-0.002	24.803	0.007	0.007	0.000	0.000	0.000	0.000
336	B	570	HOH	0	0.013	0.008	41.185	-0.003	-0.003	0.000	0.000	0.000	0.000
337	B	571	HOH	0	-0.018	-0.023	6.425	-0.107	-0.107	0.000	0.000	0.000	0.000
338	B	574	HOH	0	-0.016	-0.018	10.207	0.158	0.158	0.000	0.000	0.000	0.000
339	B	576	HOH	0	0.002	0.002	17.527	0.049	0.049	0.000	0.000	0.000	0.000
340	B	577	HOH	0	0.004	-0.004	21.354	-0.034	-0.034	0.000	0.000	0.000	0.000
341	B	579	HOH	0	-0.028	-0.024	20.693	-0.030	-0.030	0.000	0.000	0.000	0.000
342	B	581	HOH	0	-0.006	-0.015	18.611	-0.003	-0.003	0.000	0.000	0.000	0.000
343	B	584	HOH	0	-0.002	-0.008	22.712	-0.021	-0.021	0.000	0.000	0.000	0.000
344	B	591	HOH	0	-0.037	-0.026	24.394	-0.033	-0.033	0.000	0.000	0.000	0.000
345	B	593	HOH	0	-0.026	-0.027	25.197	-0.022	-0.022	0.000	0.000	0.000	0.000
346	B	595	HOH	0	0.048	0.030	18.473	0.045	0.045	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(B:401:Y6J )