FMO DATABASE

FMODB ID: 7J7QK

Calculation Name: 6W79-A-Xray170

Preferred Name:

Target Type:

Ligand Name: n-(4-tert-butylphenyl)-n-[(1r)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1h-imidazole-4-carboxamide

ligand 3-letter code: X77

PDB ID: 6W79

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-02

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	356
LigandResidueName	X77
LigandFragmentNumber	356
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4605993.557913
FMO2-HF: Nuclear repulsion	4478571.132266
FMO2-HF: Total energy	-127422.425647
FMO2-MP2: Total energy	-127781.121544

3D Structure

Snapshot

Ligand structure

X77

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.
-134.205	-97.958	62.335	-26.831	-71.743	-0.051

Interactive mode: IFIE and PIEDA for fragment #356(A:402:X77 )

Summations of interaction energy for fragment #356(A:402:X77 )

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.
-134.205	-97.958	62.335	-26.831	-71.743	0.051

Interaction energy analysis for fragmet #356(A:402:X77 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.046

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	A	1	SER	0	0.057	0.027	33.749	-0.005	-0.005	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.044	-0.017	30.052	0.021	0.021	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.037	0.011	25.157	-0.002	-0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.934	0.961	20.957	-0.751	-0.751	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.928	0.972	16.327	-1.075	-1.075	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.040	-0.007	20.130	0.033	0.033	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.037	0.017	17.151	0.017	0.017	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.020	-0.023	19.083	-0.131	-0.131	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.002	-0.008	19.712	0.092	0.092	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.013	-0.020	17.489	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.030	19.473	0.042	0.042	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.867	0.921	21.972	-0.722	-0.722	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.021	0.013	16.113	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.797	-0.887	17.680	1.336	1.336	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.067	-0.025	18.107	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.029	-0.011	17.927	-0.156	-0.156	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.049	0.007	12.060	-0.053	-0.053	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	0.002	12.115	-0.174	-0.174	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.014	-0.001	8.334	0.688	0.688	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.027	-0.020	8.005	-0.251	-0.251	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.022	-0.002	6.786	-0.404	-0.404	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.049	-0.014	7.506	0.478	0.478	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.009	0.010	7.978	-0.745	-0.745	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.010	-0.017	8.692	0.153	0.153	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.003	0.022	2.595	-0.749	0.062	0.627	-0.380	-1.057	-0.002
26	A	26	THR	0	0.016	-0.002	3.814	0.076	0.374	0.001	-0.045	-0.253	0.000
27	A	27	LEU	0	-0.070	-0.034	2.638	-3.987	-0.937	0.815	-1.487	-2.377	-0.010
28	A	28	ASN	0	-0.032	-0.013	4.351	-1.726	-1.576	0.001	-0.026	-0.125	0.000
29	A	29	GLY	0	0.017	-0.002	7.885	-0.421	-0.421	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.019	-0.003	10.753	0.237	0.237	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.021	-0.018	14.339	-0.209	-0.209	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.021	-0.016	17.128	0.082	0.082	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.829	-0.920	20.490	0.292	0.292	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.895	-0.945	21.961	0.111	0.111	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.039	-0.018	17.819	-0.118	-0.118	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.007	12.807	0.141	0.141	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.001	0.002	13.985	-0.243	-0.243	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	-0.002	8.498	0.335	0.335	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.029	0.019	6.096	-0.262	-0.262	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.838	0.892	6.710	0.562	0.562	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.069	-0.035	2.407	-12.123	-6.321	4.028	-2.334	-7.496	-0.008
42	A	42	VAL	0	0.006	0.008	3.917	-3.344	-2.878	0.003	-0.116	-0.353	-0.001
43	A	43	ILE	0	-0.041	-0.030	4.992	0.426	0.510	0.000	-0.002	-0.082	0.000
44	A	44	CYS	0	-0.089	-0.025	3.165	0.265	0.692	1.223	-0.300	-1.350	-0.002
45	A	45	THR	0	-0.005	0.003	5.136	-0.877	-0.813	0.000	-0.005	-0.059	0.000
46	A	46	ALA	0	0.064	0.024	5.513	-0.638	-0.638	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.960	-0.989	6.589	-2.756	-2.756	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.923	-0.960	7.298	-2.208	-2.208	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.031	0.005	2.364	-4.607	-2.779	2.513	-0.815	-3.526	-0.006
50	A	50	LEU	0	-0.035	-0.017	3.319	-0.668	0.432	0.055	-0.514	-0.641	-0.004
51	A	51	ASN	0	-0.090	-0.045	5.908	0.446	0.446	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.042	0.046	4.204	0.078	0.232	0.000	-0.012	-0.142	0.000
53	A	53	ASN	0	0.034	0.007	7.158	0.343	0.343	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.019	-0.034	3.252	-0.767	-0.303	0.013	-0.094	-0.382	0.000
55	A	55	GLU	-1	-0.941	-0.960	9.861	-0.801	-0.801	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.835	-0.917	12.960	-1.283	-1.283	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.023	-0.024	7.307	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.024	-0.023	11.507	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.019	0.022	13.221	0.123	0.123	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.800	0.909	13.948	1.444	1.444	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.896	0.967	11.223	2.407	2.407	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.050	0.006	16.086	0.117	0.117	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.048	0.018	16.583	-0.139	-0.139	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.003	0.009	16.945	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.032	-0.004	13.727	-0.043	-0.043	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.008	-0.001	10.423	-0.270	-0.270	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.002	0.009	11.835	0.251	0.251	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.027	0.004	11.488	-0.091	-0.091	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.031	-0.010	12.814	-0.102	-0.102	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.045	0.016	13.864	0.194	0.194	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.014	15.942	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.002	-0.006	16.557	0.022	0.022	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.008	0.006	19.107	-0.091	-0.091	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.022	-0.008	15.375	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.011	0.006	16.915	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.964	0.986	17.562	0.121	0.121	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.034	0.018	15.231	0.046	0.046	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.089	-0.060	18.655	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.019	-0.015	19.957	0.021	0.021	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.003	0.009	15.827	-0.065	-0.065	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.011	0.006	16.844	0.040	0.040	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.053	0.044	11.714	-0.144	-0.144	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.024	-0.011	13.674	0.115	0.115	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.077	-0.039	12.990	0.014	0.014	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.014	-0.011	7.538	-0.254	-0.254	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.001	0.019	8.344	-0.177	-0.177	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.002	-0.003	10.055	-0.161	-0.161	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.928	0.969	12.654	0.327	0.327	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.003	-0.010	11.979	-0.090	-0.090	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.970	1.004	16.370	0.213	0.213	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.006	-0.012	17.200	-0.089	-0.089	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.909	-0.957	20.226	0.024	0.024	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.022	-0.007	22.181	0.025	0.025	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.005	-0.014	22.240	0.030	0.030	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.008	-0.017	20.048	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.006	0.006	22.834	0.011	0.011	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.892	0.940	22.122	-0.708	-0.708	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.019	0.019	23.108	0.087	0.087	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.030	0.002	22.808	-0.048	-0.048	0.000	0.000	0.000	0.000
100	A	100	LYS	1	1.011	0.997	25.802	-0.478	-0.478	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.034	-0.015	22.744	0.085	0.085	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.910	0.944	23.680	-0.713	-0.713	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.023	0.023	19.561	0.122	0.122	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.031	-0.027	20.502	-0.099	-0.099	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.820	0.900	15.433	-0.730	-0.730	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.047	-0.020	16.161	-0.083	-0.083	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.015	-0.010	19.756	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.010	-0.012	19.126	0.082	0.082	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.041	0.026	19.264	-0.100	-0.100	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.003	0.005	20.182	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.027	-0.032	17.632	0.132	0.132	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.024	-0.013	11.964	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.005	0.010	15.423	0.022	0.022	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.011	8.821	0.077	0.077	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.003	12.223	-0.228	-0.228	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.031	0.027	7.998	0.447	0.447	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.038	0.004	8.807	-1.077	-1.077	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.018	-0.002	5.794	1.627	1.627	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	-0.004	7.481	-0.973	-0.973	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.027	0.014	8.888	-0.671	-0.671	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.068	-0.027	11.134	-0.444	-0.444	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.011	-0.037	13.096	0.489	0.489	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.058	-0.011	10.891	-0.140	-0.140	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.030	0.002	12.348	-0.304	-0.304	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.027	-0.012	12.453	0.276	0.276	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.012	-0.003	7.210	-0.160	-0.160	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.048	0.028	13.789	0.255	0.255	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.041	-0.012	11.191	0.137	0.137	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.052	0.027	13.975	-0.109	-0.109	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.015	0.030	13.461	0.221	0.221	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.745	0.854	14.093	-1.237	-1.237	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.039	0.027	16.587	0.046	0.046	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.041	0.002	14.935	0.145	0.145	0.000	0.000	0.000	0.000
134	A	134	HIS	0	0.028	0.028	14.120	0.139	0.139	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.008	-0.005	10.730	0.250	0.250	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.007	-0.005	8.306	-0.370	-0.370	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.951	0.973	8.942	-0.811	-0.811	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.049	0.035	6.985	-0.239	-0.239	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.012	-0.019	6.295	-0.640	-0.640	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.022	-0.011	2.078	0.153	0.095	3.170	-1.230	-1.882	0.006
141	A	141	LEU	0	0.055	0.027	2.814	-7.302	-5.008	1.039	-1.189	-2.144	-0.012
142	A	142	ASN	0	0.057	0.010	2.294	-2.583	1.633	4.891	-2.950	-6.156	0.007
143	A	143	GLY	0	0.032	0.022	1.986	-13.065	-14.013	6.369	-0.955	-4.466	0.037
144	A	144	SER	0	0.013	0.017	2.980	-7.562	-6.086	0.599	-0.135	-1.940	0.005
145	A	145	CYS	0	-0.052	-0.012	2.735	-5.609	-3.202	4.395	-1.391	-5.410	0.009
146	A	146	GLY	0	0.059	0.007	5.183	-2.236	-2.081	0.000	-0.008	-0.147	0.000
147	A	147	SER	0	-0.046	-0.018	7.615	-1.376	-1.376	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.007	-0.013	9.432	0.050	0.050	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.014	-0.018	12.047	0.074	0.074	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.026	13.724	-0.271	-0.271	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.028	0.011	17.472	0.022	0.022	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.061	-0.027	20.657	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.874	-0.935	23.715	0.563	0.563	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.006	0.006	27.306	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.920	-0.957	27.614	0.563	0.563	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.058	-0.018	25.833	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	-0.004	20.453	0.033	0.033	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.027	-0.013	22.088	-0.087	-0.087	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.065	0.017	16.828	0.110	0.110	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.006	-0.002	15.836	-0.161	-0.161	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.037	0.013	6.927	-0.593	-0.593	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.017	0.035	9.232	-0.211	-0.211	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.023	-0.006	1.856	-17.976	-24.427	15.624	-4.605	-4.568	0.040
164	A	164	HIS	0	-0.015	-0.006	4.353	-1.542	-1.119	0.000	-0.068	-0.356	0.000
165	A	165	MET	0	0.011	0.001	2.183	-12.202	-5.793	5.363	-3.342	-8.429	-0.010
166	A	166	GLU	-1	-0.860	-0.919	2.033	-13.663	-9.891	5.848	-2.274	-7.346	0.018
167	A	167	LEU	0	-0.027	-0.013	2.808	-6.677	-4.140	0.343	-1.087	-1.792	-0.012
168	A	168	PRO	0	0.040	0.008	4.669	-0.634	-0.423	0.000	-0.006	-0.205	0.000
169	A	169	THR	0	-0.046	-0.023	5.775	-0.114	-0.114	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.038	0.032	6.812	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.068	-0.002	6.789	0.274	0.274	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.053	-0.036	3.387	0.532	1.587	0.057	-0.291	-0.821	0.000
173	A	173	ALA	0	0.049	0.020	6.318	-1.773	-1.773	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.030	-0.002	6.702	1.634	1.634	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.004	9.016	-0.640	-0.640	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.728	-0.850	11.505	1.028	1.028	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.001	-0.015	13.803	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.906	-0.936	16.012	0.173	0.173	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.017	0.001	11.979	-0.198	-0.198	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.849	0.917	11.685	-0.479	-0.479	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.052	0.006	5.626	0.169	0.169	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.059	-0.021	11.675	-0.320	-0.320	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.052	0.009	12.331	0.225	0.225	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.059	-0.029	12.425	-0.060	-0.060	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.016	0.007	7.703	-0.116	-0.116	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.021	-0.017	6.474	-0.222	-0.222	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.699	-0.826	3.236	-2.007	-1.234	0.087	-0.173	-0.687	0.001
188	A	188	ARG	1	0.950	0.981	2.366	-2.009	-0.888	2.349	-1.208	-2.263	-0.008
189	A	189	GLN	0	0.041	0.028	2.234	-1.759	-0.178	2.872	-0.009	-4.443	0.003
190	A	190	THR	0	-0.037	-0.028	3.473	-0.572	-0.432	0.048	0.288	-0.475	0.000
191	A	191	ALA	0	0.008	0.000	4.009	-0.260	-0.013	0.002	-0.060	-0.189	0.000
192	A	192	GLN	0	-0.020	0.009	4.298	-0.127	0.027	0.000	-0.006	-0.148	0.000
193	A	193	ALA	0	0.040	0.005	6.652	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.038	-0.016	9.307	0.077	0.077	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.017	0.009	11.549	-0.186	-0.186	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.022	-0.022	15.036	0.078	0.078	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.795	-0.893	17.503	0.980	0.980	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.027	-0.004	19.195	-0.091	-0.091	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.008	0.003	21.247	0.085	0.085	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.049	-0.016	19.515	-0.038	-0.038	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.017	-0.032	23.885	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.002	0.009	27.057	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.001	-0.015	21.878	-0.057	-0.057	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.021	0.009	25.672	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.007	27.375	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.013	0.014	27.681	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.016	0.003	26.224	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.011	0.002	28.600	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.015	-0.029	31.902	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.036	0.016	29.838	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.029	-0.004	31.814	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.041	0.024	33.158	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.008	0.008	33.724	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.032	0.016	31.567	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.009	0.015	35.535	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.877	-0.926	35.698	0.300	0.300	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.941	0.948	37.336	-0.244	-0.244	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.103	-0.049	34.093	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.011	0.004	35.031	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.016	-0.003	38.042	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.012	-0.001	40.305	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.934	0.966	43.135	-0.157	-0.157	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.073	-0.035	43.621	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.079	0.034	43.090	0.009	0.009	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.076	-0.048	39.082	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.038	0.030	42.499	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.077	0.030	36.310	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.000	-0.006	38.212	0.013	0.013	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.858	-0.936	39.307	0.174	0.174	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.052	-0.024	32.244	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.054	0.017	34.345	0.025	0.025	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.024	0.002	34.727	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.034	-0.014	34.454	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.014	0.001	31.059	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.005	-0.004	30.416	0.008	0.008	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.897	0.971	30.224	-0.185	-0.185	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.028	-0.022	29.729	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.043	-0.016	22.680	0.022	0.022	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.027	0.023	25.694	0.052	0.052	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.845	-0.913	24.045	0.568	0.568	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.014	0.004	27.775	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.016	0.019	30.633	0.026	0.026	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.031	0.006	32.057	-0.026	-0.026	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.014	-0.010	34.447	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.852	-0.920	33.415	0.316	0.316	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.007	0.024	28.354	0.007	0.007	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.017	-0.016	32.679	0.010	0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.842	-0.920	35.901	0.280	0.280	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.045	-0.013	29.981	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.022	-0.012	31.236	0.015	0.015	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.008	0.016	34.484	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.021	-0.022	35.553	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.053	0.028	31.279	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.056	-0.035	35.984	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.014	-0.018	38.766	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.059	-0.021	36.750	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.013	-0.018	37.189	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.017	0.020	40.415	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.012	0.007	39.054	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.056	0.056	40.051	0.015	0.015	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.069	0.033	36.066	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.027	-0.022	37.885	0.007	0.007	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.804	-0.903	40.064	0.216	0.216	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.004	0.019	34.867	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.026	35.615	0.011	0.011	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.031	-0.007	36.690	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.027	0.024	37.030	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.004	-0.001	30.599	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.905	0.949	34.241	-0.215	-0.215	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.897	-0.945	36.319	0.210	0.210	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.010	-0.003	32.770	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.052	-0.021	29.785	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.098	-0.046	33.262	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.012	-0.008	36.496	-0.018	-0.018	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.000	0.017	33.274	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.011	-0.015	30.160	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.029	-0.016	34.253	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.003	0.002	33.988	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.905	0.973	34.739	-0.253	-0.253	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.020	0.004	30.361	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.003	0.012	30.313	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.000	-0.004	28.502	0.029	0.029	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.014	-0.002	27.885	0.036	0.036	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.026	-0.002	25.476	0.002	0.002	0.000	0.000	0.000	0.000
285	A	285	THR	0	0.002	-0.015	26.723	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	286	ILE	0	-0.023	-0.004	22.022	-0.030	-0.030	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.018	0.001	26.603	0.014	0.014	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.907	-0.943	21.577	0.745	0.745	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.744	-0.846	20.469	0.775	0.775	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.830	-0.890	16.726	1.109	1.109	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.032	-0.022	20.196	0.083	0.083	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.012	0.019	22.267	-0.074	-0.074	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.050	-0.001	24.802	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.014	0.003	25.403	-0.019	-0.019	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.768	-0.866	22.222	0.907	0.907	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.015	0.002	25.563	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.004	0.009	28.465	-0.020	-0.020	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.875	0.962	21.917	-0.878	-0.878	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.046	-0.023	24.468	-0.025	-0.025	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.043	-0.011	28.752	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.042	0.025	31.900	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.041	0.023	35.445	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.064	-0.035	37.562	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.013	-0.017	38.939	0.019	0.019	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.075	-0.019	39.146	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.920	-0.961	40.987	0.242	0.242	0.000	0.000	0.000	0.000
307	A	525	HOH	0	-0.024	-0.054	29.445	0.009	0.009	0.000	0.000	0.000	0.000
308	A	528	HOH	0	-0.028	-0.038	14.969	-0.030	-0.030	0.000	0.000	0.000	0.000
309	A	538	HOH	0	-0.022	-0.022	20.395	0.015	0.015	0.000	0.000	0.000	0.000
310	A	552	HOH	0	0.005	0.019	6.885	0.317	0.317	0.000	0.000	0.000	0.000
311	A	562	HOH	0	-0.024	-0.028	33.106	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	564	HOH	0	0.026	0.001	12.911	-0.028	-0.028	0.000	0.000	0.000	0.000
313	A	566	HOH	0	-0.066	-0.046	33.122	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	569	HOH	0	0.003	-0.013	11.992	0.004	0.004	0.000	0.000	0.000	0.000
315	A	579	HOH	0	-0.064	-0.042	26.874	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	589	HOH	0	-0.025	-0.057	16.479	-0.030	-0.030	0.000	0.000	0.000	0.000
317	A	596	HOH	0	-0.009	-0.008	5.038	-1.049	-1.049	0.000	0.000	0.000	0.000
318	A	602	HOH	0	-0.039	-0.025	40.968	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	604	HOH	0	0.011	0.006	19.588	-0.045	-0.045	0.000	0.000	0.000	0.000
320	A	607	HOH	0	-0.034	-0.025	26.182	0.009	0.009	0.000	0.000	0.000	0.000
321	A	608	HOH	0	-0.039	-0.041	17.157	0.039	0.039	0.000	0.000	0.000	0.000
322	A	609	HOH	0	-0.010	-0.019	24.422	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	613	HOH	0	-0.017	-0.010	13.272	-0.058	-0.058	0.000	0.000	0.000	0.000
324	A	614	HOH	0	0.000	-0.002	20.261	0.018	0.018	0.000	0.000	0.000	0.000
325	A	623	HOH	0	-0.030	-0.032	4.862	-0.591	-0.556	0.000	-0.002	-0.033	0.000
326	A	629	HOH	0	-0.035	-0.026	33.483	0.009	0.009	0.000	0.000	0.000	0.000
327	A	631	HOH	0	0.000	-0.014	25.792	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	635	HOH	0	-0.013	-0.015	11.321	0.262	0.262	0.000	0.000	0.000	0.000
329	A	636	HOH	0	-0.003	-0.010	29.540	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	642	HOH	0	-0.017	-0.015	40.803	0.003	0.003	0.000	0.000	0.000	0.000
331	A	646	HOH	0	0.026	0.034	10.681	0.010	0.010	0.000	0.000	0.000	0.000
332	A	649	HOH	0	-0.041	-0.032	7.525	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	652	HOH	0	-0.053	-0.039	37.459	0.003	0.003	0.000	0.000	0.000	0.000
334	A	663	HOH	0	0.012	0.007	31.108	-0.014	-0.014	0.000	0.000	0.000	0.000
335	A	671	HOH	0	-0.004	0.000	32.541	0.010	0.010	0.000	0.000	0.000	0.000
336	A	672	HOH	0	-0.005	-0.019	24.347	0.026	0.026	0.000	0.000	0.000	0.000
337	A	676	HOH	0	-0.004	0.003	39.641	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	684	HOH	0	-0.013	-0.005	43.398	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	687	HOH	0	-0.041	-0.022	21.005	-0.029	-0.029	0.000	0.000	0.000	0.000
340	A	693	HOH	0	-0.041	-0.021	18.014	0.011	0.011	0.000	0.000	0.000	0.000
341	A	696	HOH	0	0.014	0.004	13.219	-0.084	-0.084	0.000	0.000	0.000	0.000
342	A	700	HOH	0	-0.034	-0.016	9.065	-0.121	-0.121	0.000	0.000	0.000	0.000
343	A	702	HOH	0	0.003	-0.003	34.261	0.008	0.008	0.000	0.000	0.000	0.000
344	A	704	HOH	0	0.010	0.011	16.479	0.043	0.043	0.000	0.000	0.000	0.000
345	A	706	HOH	0	-0.007	-0.007	33.094	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	710	HOH	0	0.037	0.020	10.050	-0.064	-0.064	0.000	0.000	0.000	0.000
347	A	748	HOH	0	0.014	0.007	9.589	-0.066	-0.066	0.000	0.000	0.000	0.000
348	A	749	HOH	0	-0.024	-0.009	23.710	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	753	HOH	0	0.007	0.004	11.087	0.059	0.059	0.000	0.000	0.000	0.000
350	A	757	HOH	0	0.002	-0.007	41.557	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	765	HOH	0	0.000	-0.005	21.348	-0.032	-0.032	0.000	0.000	0.000	0.000
352	A	773	HOH	0	0.049	0.017	8.888	0.035	0.035	0.000	0.000	0.000	0.000
353	A	798	HOH	0	0.032	0.013	26.471	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	930	HOH	0	-0.022	-0.015	24.909	0.000	0.000	0.000	0.000	0.000	0.000
355	A	988	HOH	0	0.034	0.025	22.427	-0.019	-0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #356(A:402:X77 )