FMO DATABASE

FMODB ID: 9YJ72

Calculation Name: 7NUK-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-[2-chloranylethanoyl(propyl)amino]-~{n}-(2-methoxyphenyl)ethanamide

ligand 3-letter code: USH

PDB ID: 7NUK

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-07-04

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	362
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4579547.286364
FMO2-HF: Nuclear repulsion	4452425.365908
FMO2-HF: Total energy	-127121.920456
FMO2-MP2: Total energy	-127479.571842

3D Structure

Snapshot

Ligand structure

USH

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.
-82.260	-77.625	65.647	-20.776	-49.507	-0.009

Interactive mode: IFIE and PIEDA for fragment #362(B:704:USH )

Summations of interaction energy for fragment #362(B:704:USH )

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.
-82.26	-77.625	65.647	-20.776	-49.507	0.009

Interaction energy analysis for fragmet #362(B:704:USH )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.018

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	0.038	0.017	37.755	-0.002	-0.002	0.000	0.000	0.000	0.000
2	B	2	GLY	0	-0.046	-0.020	34.210	0.011	0.011	0.000	0.000	0.000	0.000
3	B	3	PHE	0	0.020	-0.009	29.221	-0.014	-0.014	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.929	0.961	26.906	-0.399	-0.399	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.871	0.938	21.541	-0.470	-0.470	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.038	0.000	23.810	0.037	0.037	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.043	0.024	20.407	-0.027	-0.027	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.025	-0.029	21.947	-0.022	-0.022	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.008	-0.007	22.159	0.044	0.044	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.026	0.000	19.290	-0.049	-0.049	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.031	0.031	20.604	-0.021	-0.021	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.908	0.946	22.195	-0.059	-0.059	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.041	0.029	16.639	-0.064	-0.064	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.837	-0.908	17.539	0.416	0.416	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.061	-0.014	17.913	0.008	0.008	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.051	-0.023	17.760	-0.062	-0.062	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.029	0.028	11.869	-0.136	-0.136	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.014	0.008	12.026	0.063	0.063	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.043	0.026	8.176	0.370	0.370	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.006	-0.013	7.842	-0.107	-0.107	0.000	0.000	0.000	0.000
21	B	21	THR	0	-0.001	-0.014	6.689	-0.097	-0.097	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.038	-0.010	7.685	0.126	0.126	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.019	0.016	8.041	-0.385	-0.385	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.008	-0.019	6.759	0.297	0.297	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.039	0.009	2.549	-0.027	0.514	0.540	-0.158	-0.921	-0.001
26	B	26	THR	0	0.007	0.002	3.810	-0.264	-0.014	0.001	-0.051	-0.200	0.000
27	B	27	LEU	0	-0.025	-0.003	2.418	-0.404	1.105	1.570	-0.908	-2.171	-0.010
28	B	28	ASN	0	-0.032	-0.017	4.070	-0.285	-0.155	0.004	-0.038	-0.096	0.000
29	B	29	GLY	0	0.024	0.003	7.717	-0.791	-0.791	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.025	-0.012	10.677	0.295	0.295	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.012	-0.018	14.255	-0.101	-0.101	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.009	0.002	17.037	0.110	0.110	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.809	-0.906	20.325	-0.419	-0.419	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.851	-0.898	21.693	-0.484	-0.484	0.000	0.000	0.000	0.000
35	B	35	VAL	0	0.006	0.003	17.732	-0.064	-0.064	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.003	-0.001	12.672	0.086	0.086	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.013	0.002	13.957	-0.165	-0.165	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.040	0.012	8.416	0.380	0.380	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.017	0.011	5.405	0.204	0.204	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.851	0.897	7.211	3.289	3.289	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.042	-0.024	2.157	-15.903	-14.645	10.374	-3.374	-8.259	-0.036
42	B	42	VAL	0	0.011	-0.001	4.983	-1.278	-1.278	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.043	-0.027	5.995	0.888	0.888	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.056	-0.008	5.894	1.064	1.064	0.000	0.000	0.000	0.000
45	B	45	THR	0	-0.024	-0.041	6.450	-0.539	-0.539	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.029	-0.013	6.591	-0.492	-0.492	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.943	-0.969	6.529	-1.417	-1.417	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.815	-0.880	7.825	-2.634	-2.634	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.017	-0.010	2.166	-0.535	-0.532	2.538	-0.483	-2.058	0.001
50	B	50	LEU	0	-0.026	-0.003	4.681	0.289	0.468	-0.001	-0.004	-0.174	0.000
51	B	51	ASN	0	-0.020	-0.019	7.167	0.129	0.129	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.040	0.060	6.794	0.207	0.207	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.020	0.003	10.008	0.095	0.095	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.053	-0.022	5.153	-0.414	-0.414	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.802	-0.883	11.947	-1.836	-1.836	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.829	-0.881	15.527	-1.221	-1.221	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.005	0.000	10.613	0.087	0.087	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.049	-0.035	13.877	0.058	0.058	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.005	0.007	15.468	0.134	0.134	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.762	0.865	16.950	1.391	1.391	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.837	0.944	11.326	2.429	2.429	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.004	-0.005	17.052	0.109	0.109	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.040	0.013	17.235	-0.168	-0.168	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.029	0.009	16.964	-0.051	-0.051	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.030	-0.012	14.559	0.057	0.057	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.000	0.003	11.417	-0.163	-0.163	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.009	-0.003	11.940	0.169	0.169	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.016	0.007	11.408	-0.089	-0.089	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.054	-0.027	12.605	0.045	0.045	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.045	0.024	13.678	0.044	0.044	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.019	0.007	16.034	-0.006	-0.006	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.023	-0.018	16.438	0.051	0.051	0.000	0.000	0.000	0.000
73	B	73	VAL	0	0.000	0.026	19.079	-0.026	-0.026	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.031	0.017	14.776	0.085	0.085	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.006	-0.005	16.792	0.008	0.008	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.869	0.933	17.918	0.303	0.303	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.017	0.020	15.400	0.011	0.011	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.069	-0.049	18.811	0.031	0.031	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.003	-0.012	20.153	0.045	0.045	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.010	0.000	16.574	-0.096	-0.096	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.015	0.011	17.488	0.095	0.095	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.020	0.047	12.235	-0.308	-0.308	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.016	0.019	13.916	0.233	0.233	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.037	-0.021	12.201	-0.138	-0.138	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.014	-0.006	6.984	-0.071	-0.071	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.015	-0.005	8.260	-0.826	-0.826	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.040	-0.017	10.720	0.235	0.235	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.864	0.920	12.526	1.155	1.155	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.013	-0.006	12.175	0.056	0.056	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.839	0.920	16.388	0.636	0.636	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.007	-0.011	17.378	-0.024	-0.024	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.816	-0.918	20.378	-0.334	-0.334	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.056	-0.010	22.351	0.054	0.054	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.041	0.007	22.216	-0.034	-0.034	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.022	-0.023	19.874	0.079	0.079	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.006	0.006	22.648	0.005	0.005	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.911	0.960	21.923	-0.106	-0.106	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.025	0.019	22.966	0.002	0.002	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.034	0.000	22.787	0.018	0.018	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.924	0.952	25.672	0.175	0.175	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.063	-0.038	22.266	0.014	0.014	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.905	0.933	23.895	0.190	0.190	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.022	0.015	18.893	0.025	0.025	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.024	-0.020	20.038	0.027	0.027	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.812	0.886	13.418	0.892	0.892	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.049	-0.025	17.300	0.058	0.058	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.021	-0.002	18.635	-0.057	-0.057	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.012	0.003	18.788	0.033	0.033	0.000	0.000	0.000	0.000
109	B	109	GLY	0	-0.014	-0.010	19.967	0.001	0.001	0.000	0.000	0.000	0.000
110	B	110	GLN	0	0.003	0.003	21.019	0.073	0.073	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.033	-0.033	20.786	0.010	0.010	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.006	-0.005	14.386	-0.081	-0.081	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.015	0.016	18.256	0.079	0.079	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.017	0.014	11.488	-0.140	-0.140	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.021	0.003	14.281	0.076	0.076	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.089	0.061	10.368	-0.066	-0.066	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.059	-0.011	9.872	-0.317	-0.317	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.048	0.030	6.358	0.639	0.639	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.017	-0.017	7.392	-0.024	-0.024	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.033	0.022	8.923	-0.349	-0.349	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.055	-0.025	11.096	-0.291	-0.291	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.002	-0.026	12.598	0.286	0.286	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.074	-0.028	12.313	0.111	0.111	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.023	0.000	14.349	-0.090	-0.090	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.019	-0.010	14.846	0.023	0.023	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.030	-0.007	10.545	-0.065	-0.065	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.013	0.001	17.133	-0.031	-0.031	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.069	-0.030	15.355	0.086	0.086	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.072	0.038	17.956	-0.079	-0.079	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.039	0.022	13.627	0.058	0.058	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.754	0.843	16.586	-0.300	-0.300	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.043	0.014	17.704	-0.089	-0.089	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.059	-0.008	15.322	-0.076	-0.076	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.031	-0.032	13.439	-0.070	-0.070	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.039	-0.016	10.945	-0.071	-0.071	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.008	-0.003	11.275	-0.043	-0.043	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.867	0.928	12.406	-0.401	-0.401	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.028	0.016	10.851	-0.108	-0.108	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.058	-0.034	10.382	0.253	0.253	0.000	0.000	0.000	0.000
140	B	140	PHE	0	0.002	-0.018	5.452	-0.418	-0.418	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.054	0.048	5.797	0.157	0.157	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.062	0.016	2.367	-2.854	-1.072	3.636	-2.302	-3.116	0.019
143	B	143	GLY	0	0.017	0.013	1.834	-10.951	-16.647	10.361	-0.655	-4.010	0.037
144	B	144	SER	0	-0.011	-0.002	3.407	-6.563	-6.280	0.017	0.261	-0.561	0.001
145	B	145	CYS	0	-0.017	0.007	1.929	-0.712	-3.452	10.131	-2.456	-4.934	-0.010
146	B	146	GLY	0	0.055	0.012	4.712	0.444	0.586	-0.001	-0.017	-0.124	0.000
147	B	147	SER	0	-0.051	-0.026	7.921	0.255	0.255	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.013	-0.018	10.036	-0.387	-0.387	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.021	-0.021	13.164	0.255	0.255	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.032	-0.044	15.489	-0.145	-0.145	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.044	0.029	19.257	0.125	0.125	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.033	-0.018	22.789	-0.041	-0.041	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.847	-0.919	25.539	-0.033	-0.033	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.027	-0.021	28.991	-0.024	-0.024	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.948	-0.973	29.797	-0.037	-0.037	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.019	-0.005	26.932	-0.024	-0.024	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.022	-0.012	21.235	0.019	0.019	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.001	0.018	22.984	-0.068	-0.068	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.063	0.024	17.579	0.047	0.047	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.011	0.024	17.504	-0.027	-0.027	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.030	0.015	9.146	-0.198	-0.198	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.010	0.034	9.005	0.024	0.024	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.049	0.029	4.411	-1.481	-1.283	-0.001	-0.005	-0.192	0.000
164	B	164	HIS	0	-0.039	-0.027	3.620	-2.524	-2.087	0.005	-0.055	-0.388	0.000
165	B	165	MET	0	0.006	-0.001	2.557	-10.109	-8.026	7.621	-2.222	-7.482	-0.004
166	B	166	GLU	-1	-0.859	-0.918	4.396	1.993	2.441	0.004	-0.087	-0.365	0.000
167	B	167	LEU	0	-0.029	-0.002	5.469	1.063	1.063	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.015	-0.019	7.163	0.304	0.304	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.038	-0.021	9.319	0.065	0.065	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.026	0.037	9.947	-0.174	-0.174	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.066	-0.025	10.729	-0.074	-0.074	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.037	-0.031	6.569	-0.182	-0.182	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.063	0.026	6.365	-0.286	-0.286	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.040	0.001	6.938	-0.309	-0.309	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.041	-0.014	7.722	-0.033	-0.033	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.715	-0.844	10.311	-0.918	-0.918	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.012	-0.017	12.759	-0.244	-0.244	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.864	-0.899	15.055	-0.906	-0.906	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.008	0.019	11.043	-0.050	-0.050	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.018	-0.023	10.405	-0.305	-0.305	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.066	0.013	3.777	-0.114	0.088	0.001	-0.029	-0.174	0.000
182	B	182	TYR	0	-0.057	-0.015	9.819	0.251	0.251	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.048	0.012	10.671	-0.037	-0.037	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.067	-0.032	11.611	-0.138	-0.138	0.000	0.000	0.000	0.000
185	B	185	PHE	0	0.015	0.017	6.347	0.026	0.026	0.000	0.000	0.000	0.000
186	B	186	VAL	0	-0.008	-0.007	5.300	0.097	0.097	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.708	-0.803	2.032	-7.013	-6.382	2.612	-1.723	-1.520	0.001
188	B	188	ARG	1	0.913	0.957	2.855	3.608	3.225	0.204	1.292	-1.113	-0.001
189	B	189	GLN	0	0.010	0.003	2.464	-8.075	-4.496	3.672	-2.392	-4.859	-0.019
190	B	190	THR	0	-0.009	-0.004	3.297	0.930	0.772	0.038	0.316	-0.196	0.000
191	B	191	ALA	0	-0.007	-0.010	6.076	0.015	0.015	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.005	0.014	3.491	0.311	0.569	0.004	-0.044	-0.218	0.000
193	B	193	ALA	0	0.002	-0.002	8.309	0.289	0.289	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.033	0.017	11.316	-0.139	-0.139	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.004	0.005	12.211	0.039	0.039	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.022	0.001	15.627	0.085	0.085	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.840	-0.898	18.027	0.280	0.280	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.020	-0.039	19.530	0.020	0.020	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.020	-0.010	22.555	0.026	0.026	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.008	-0.004	21.658	-0.045	-0.045	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.000	-0.034	25.814	0.026	0.026	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.014	0.004	27.874	0.012	0.012	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.008	0.004	24.953	-0.028	-0.028	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.007	0.011	28.761	0.014	0.014	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.013	-0.009	30.604	0.006	0.006	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.024	0.016	30.917	0.000	0.000	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.013	0.012	30.001	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.013	0.010	32.147	0.009	0.009	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.029	-0.044	35.457	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.012	0.000	33.379	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.036	-0.018	35.394	0.003	0.003	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.007	0.008	36.895	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	213	ILE	0	0.000	0.026	37.270	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.021	-0.016	35.440	-0.013	-0.013	0.000	0.000	0.000	0.000
215	B	215	GLY	0	0.026	0.009	39.477	0.009	0.009	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.920	-0.971	39.371	0.183	0.183	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.928	0.923	41.096	-0.103	-0.103	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.075	-0.024	37.848	-0.012	-0.012	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.023	0.007	38.994	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.026	0.016	41.719	-0.007	-0.007	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.037	-0.041	43.818	-0.004	-0.004	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.939	0.966	46.610	-0.071	-0.071	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.080	-0.027	46.117	-0.007	-0.007	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.070	0.007	45.162	0.000	0.000	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.039	-0.028	40.508	0.006	0.006	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.032	-0.014	42.529	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.084	0.032	35.748	0.007	0.007	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.019	0.005	37.751	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.731	-0.805	37.904	0.022	0.022	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.019	-0.002	33.570	0.009	0.009	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.038	0.009	33.526	0.020	0.020	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.030	-0.014	33.712	0.006	0.006	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.062	-0.031	35.228	0.006	0.006	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.051	0.025	32.174	0.012	0.012	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.011	0.005	29.236	0.008	0.008	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.872	0.945	29.891	-0.051	-0.051	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.007	-0.007	30.698	0.014	0.014	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.042	-0.012	25.159	0.004	0.004	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.024	0.012	25.932	0.026	0.026	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.841	-0.887	23.956	-0.039	-0.039	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.022	-0.008	27.028	0.009	0.009	0.000	0.000	0.000	0.000
242	B	242	LEU	0	0.011	0.014	29.312	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	243	THR	0	-0.014	-0.022	30.177	0.001	0.001	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.006	-0.022	33.008	0.013	0.013	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.801	-0.870	30.872	-0.101	-0.101	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.016	0.008	27.948	0.027	0.027	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.020	-0.007	32.531	0.015	0.015	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.843	-0.923	35.913	-0.037	-0.037	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.055	-0.029	30.528	0.006	0.006	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.023	-0.010	33.600	0.012	0.012	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.030	0.028	36.356	0.009	0.009	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.036	-0.032	37.666	0.007	0.007	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.055	0.035	34.391	0.006	0.006	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.071	-0.036	39.124	0.006	0.006	0.000	0.000	0.000	0.000
255	B	255	ALA	0	0.006	-0.008	41.964	0.004	0.004	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.047	-0.013	39.838	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	257	THR	0	0.006	-0.015	40.718	0.005	0.005	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.015	0.018	43.838	0.003	0.003	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.034	0.001	42.542	-0.002	-0.002	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.075	0.074	42.945	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.066	0.029	37.431	0.007	0.007	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.011	-0.023	39.782	0.008	0.008	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.829	-0.895	41.599	0.052	0.052	0.000	0.000	0.000	0.000
264	B	264	MET	0	0.001	0.014	38.076	0.012	0.012	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.106	-0.050	37.824	0.009	0.009	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.024	0.015	38.924	0.007	0.007	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.009	-0.003	40.332	0.009	0.009	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.031	0.012	33.099	0.010	0.010	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.891	0.939	37.117	-0.049	-0.049	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.887	-0.914	38.541	0.121	0.121	0.000	0.000	0.000	0.000
271	B	271	LEU	0	0.008	-0.001	36.057	0.009	0.009	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.048	-0.014	32.469	0.014	0.014	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.066	-0.001	36.126	0.000	0.000	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.010	-0.002	39.199	0.001	0.001	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.030	0.037	36.080	0.010	0.010	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.001	-0.011	32.845	-0.008	-0.008	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.087	-0.042	37.916	-0.006	-0.006	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.019	0.011	37.975	-0.006	-0.006	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.906	0.976	38.469	-0.180	-0.180	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.037	-0.024	33.917	0.012	0.012	0.000	0.000	0.000	0.000
281	B	281	ILE	0	0.053	0.027	33.918	-0.017	-0.017	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.009	-0.002	32.255	0.020	0.020	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.007	0.002	31.401	0.020	0.020	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.034	-0.015	28.931	0.042	0.042	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.035	-0.003	30.295	-0.029	-0.029	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.038	-0.012	26.095	-0.002	-0.002	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.000	-0.003	29.714	-0.006	-0.006	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.773	-0.873	24.331	0.416	0.416	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.737	-0.822	23.695	0.243	0.243	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.730	-0.829	19.276	0.416	0.416	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.007	-0.014	23.508	0.019	0.019	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.015	0.018	25.350	-0.020	-0.020	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.051	0.000	28.038	0.012	0.012	0.000	0.000	0.000	0.000
294	B	294	PHE	0	-0.008	0.007	28.396	0.005	0.005	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.716	-0.825	25.652	0.166	0.166	0.000	0.000	0.000	0.000
296	B	296	VAL	0	-0.024	-0.009	28.982	0.019	0.019	0.000	0.000	0.000	0.000
297	B	297	VAL	0	-0.005	-0.004	32.004	0.005	0.005	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.809	0.918	24.894	-0.183	-0.183	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.027	-0.019	27.914	0.017	0.017	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.055	-0.014	32.192	0.016	0.016	0.000	0.000	0.000	0.000
301	B	301	SER	0	0.008	0.000	35.432	-0.015	-0.015	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.053	0.025	39.034	-0.003	-0.003	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.095	-0.047	41.294	-0.009	-0.009	0.000	0.000	0.000	0.000
304	B	304	THR	0	0.006	0.004	42.545	0.011	0.011	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.093	-0.038	42.846	-0.005	-0.005	0.000	0.000	0.000	0.000
306	B	306	GLN	-1	-0.899	-0.933	44.777	0.111	0.111	0.000	0.000	0.000	0.000
307	B	801	HOH	0	-0.041	-0.031	43.395	-0.002	-0.002	0.000	0.000	0.000	0.000
308	B	802	HOH	0	0.001	-0.004	16.196	0.022	0.022	0.000	0.000	0.000	0.000
309	B	803	HOH	0	-0.027	-0.030	19.099	-0.009	-0.009	0.000	0.000	0.000	0.000
310	B	804	HOH	0	-0.027	-0.024	19.338	0.019	0.019	0.000	0.000	0.000	0.000
311	B	806	HOH	0	-0.013	-0.015	38.000	-0.003	-0.003	0.000	0.000	0.000	0.000
312	B	807	HOH	0	-0.002	-0.012	28.880	0.003	0.003	0.000	0.000	0.000	0.000
313	B	808	HOH	0	-0.016	-0.019	24.315	-0.013	-0.013	0.000	0.000	0.000	0.000
314	B	809	HOH	0	-0.021	-0.021	23.186	0.022	0.022	0.000	0.000	0.000	0.000
315	B	810	HOH	0	-0.015	-0.028	44.156	0.002	0.002	0.000	0.000	0.000	0.000
316	B	811	HOH	0	-0.038	-0.032	17.583	-0.015	-0.015	0.000	0.000	0.000	0.000
317	B	812	HOH	0	0.009	0.002	7.792	0.113	0.113	0.000	0.000	0.000	0.000
318	B	813	HOH	0	0.000	-0.006	36.612	-0.006	-0.006	0.000	0.000	0.000	0.000
319	B	814	HOH	0	-0.022	-0.044	27.833	0.006	0.006	0.000	0.000	0.000	0.000
320	B	816	HOH	0	-0.055	-0.049	22.359	0.019	0.019	0.000	0.000	0.000	0.000
321	B	818	HOH	0	-0.040	-0.050	16.897	0.043	0.043	0.000	0.000	0.000	0.000
322	B	819	HOH	0	-0.014	-0.028	12.903	-0.095	-0.095	0.000	0.000	0.000	0.000
323	B	822	HOH	0	-0.026	-0.018	43.136	-0.003	-0.003	0.000	0.000	0.000	0.000
324	B	823	HOH	0	-0.033	-0.036	4.835	-0.981	-0.939	0.000	-0.004	-0.039	0.000
325	B	825	HOH	0	-0.020	-0.010	46.591	0.003	0.003	0.000	0.000	0.000	0.000
326	B	828	HOH	0	-0.039	-0.026	42.458	-0.003	-0.003	0.000	0.000	0.000	0.000
327	B	829	HOH	0	-0.046	-0.032	34.037	0.002	0.002	0.000	0.000	0.000	0.000
328	B	830	HOH	0	-0.009	-0.013	4.862	-0.699	-0.699	0.000	0.000	0.000	0.000
329	B	831	HOH	0	-0.025	-0.019	11.331	-0.028	-0.028	0.000	0.000	0.000	0.000
330	B	833	HOH	0	0.012	0.004	45.305	0.001	0.001	0.000	0.000	0.000	0.000
331	B	834	HOH	0	-0.023	-0.024	23.943	0.012	0.012	0.000	0.000	0.000	0.000
332	B	836	HOH	0	-0.030	-0.031	19.134	0.024	0.024	0.000	0.000	0.000	0.000
333	B	837	HOH	0	-0.013	-0.015	43.497	0.003	0.003	0.000	0.000	0.000	0.000
334	B	838	HOH	0	-0.042	-0.036	28.619	0.009	0.009	0.000	0.000	0.000	0.000
335	B	840	HOH	0	-0.021	-0.015	24.596	0.006	0.006	0.000	0.000	0.000	0.000
336	B	841	HOH	0	-0.011	-0.029	17.026	-0.003	-0.003	0.000	0.000	0.000	0.000
337	B	842	HOH	0	-0.014	-0.012	26.572	-0.006	-0.006	0.000	0.000	0.000	0.000
338	B	844	HOH	0	-0.012	-0.006	46.588	0.004	0.004	0.000	0.000	0.000	0.000
339	B	847	HOH	0	0.006	-0.003	38.655	0.000	0.000	0.000	0.000	0.000	0.000
340	B	849	HOH	0	-0.027	-0.026	44.932	-0.002	-0.002	0.000	0.000	0.000	0.000
341	B	850	HOH	0	0.011	-0.004	1.775	-12.165	-15.166	10.215	-3.771	-3.444	0.025
342	B	851	HOH	0	-0.006	-0.009	35.629	0.003	0.003	0.000	0.000	0.000	0.000
343	B	854	HOH	0	-0.030	-0.027	14.591	-0.027	-0.027	0.000	0.000	0.000	0.000
344	B	856	HOH	0	-0.013	-0.014	28.579	0.009	0.009	0.000	0.000	0.000	0.000
345	B	857	HOH	0	0.033	0.019	42.884	0.002	0.002	0.000	0.000	0.000	0.000
346	B	858	HOH	0	-0.010	-0.006	20.565	0.003	0.003	0.000	0.000	0.000	0.000
347	B	860	HOH	0	0.000	-0.005	15.601	-0.021	-0.021	0.000	0.000	0.000	0.000
348	B	861	HOH	0	0.047	0.030	26.781	0.013	0.013	0.000	0.000	0.000	0.000
349	B	863	HOH	0	-0.012	-0.006	47.012	0.001	0.001	0.000	0.000	0.000	0.000
350	B	864	HOH	0	-0.006	-0.011	9.753	-0.013	-0.013	0.000	0.000	0.000	0.000
351	B	865	HOH	0	-0.017	-0.028	20.653	0.009	0.009	0.000	0.000	0.000	0.000
352	B	866	HOH	0	-0.012	-0.008	2.587	-2.544	-1.388	0.601	-0.818	-0.939	-0.005
353	B	867	HOH	0	0.033	0.018	41.654	0.002	0.002	0.000	0.000	0.000	0.000
354	B	868	HOH	0	-0.007	-0.012	17.872	-0.023	-0.023	0.000	0.000	0.000	0.000
355	B	870	HOH	0	0.036	0.018	23.192	-0.013	-0.013	0.000	0.000	0.000	0.000
356	B	872	HOH	0	-0.036	-0.040	11.857	-0.122	-0.122	0.000	0.000	0.000	0.000
357	B	874	HOH	0	0.008	0.006	18.915	-0.032	-0.032	0.000	0.000	0.000	0.000
358	B	879	HOH	0	-0.031	-0.024	25.636	-0.014	-0.014	0.000	0.000	0.000	0.000
359	B	880	HOH	0	-0.004	-0.002	2.695	-4.950	-3.448	1.501	-1.049	-1.954	0.011
360	B	881	HOH	0	0.002	-0.005	41.722	-0.002	-0.002	0.000	0.000	0.000	0.000
361	B	885	HOH	0	-0.009	-0.005	22.049	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #362(B:704:USH )