FMO DATABASE

FMODB ID: 1J11Z

Calculation Name: 7LDX-A-Xray89

Preferred Name:

Target Type:

Ligand Name: (3-endo)-8-benzyl-8-azabicyclo[3.2.1]octan-3-ol

ligand 3-letter code: R9V

PDB ID: 7LDX

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-03-01

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	367
LigandCharge	R9V=1,CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4556915.787509
FMO2-HF: Nuclear repulsion	4430109.834748
FMO2-HF: Total energy	-126805.95276
FMO2-MP2: Total energy	-127161.213023

3D Structure

Snapshot

Ligand structure

R9V

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.
-202.162	-179.557	39.628	-21.764	-40.469	0.168

Interactive mode: IFIE and PIEDA for fragment #367(A:509:R9V )

Summations of interaction energy for fragment #367(A:509:R9V )

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.
-202.162	-179.557	39.628	-21.764	-40.469	-0.168

Interaction energy analysis for fragmet #367(A:509:R9V )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.831 / q_NPA : 0.917

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	-2	GLY	0	-0.003	-0.009	31.919	-0.082	-0.082	0.000	0.000	0.000	0.000
2	A	-1	ALA	0	0.011	0.005	30.467	0.096	0.096	0.000	0.000	0.000	0.000
3	A	0	MET	0	-0.019	-0.012	24.443	-0.189	-0.189	0.000	0.000	0.000	0.000
4	A	1	SER	0	-0.019	-0.013	27.192	-0.522	-0.522	0.000	0.000	0.000	0.000
5	A	2	GLY	0	0.010	0.008	27.706	0.268	0.268	0.000	0.000	0.000	0.000
6	A	3	PHE	0	-0.020	0.003	21.906	0.112	0.112	0.000	0.000	0.000	0.000
7	A	4	ARG	1	0.882	0.925	24.170	11.113	11.113	0.000	0.000	0.000	0.000
8	A	5	LYS	1	0.844	0.922	15.895	18.078	18.078	0.000	0.000	0.000	0.000
9	A	6	MET	0	-0.031	-0.014	22.076	0.580	0.580	0.000	0.000	0.000	0.000
10	A	7	ALA	0	-0.006	0.012	22.563	-0.507	-0.507	0.000	0.000	0.000	0.000
11	A	8	PHE	0	0.016	-0.008	21.630	0.602	0.602	0.000	0.000	0.000	0.000
12	A	9	PRO	0	0.002	-0.010	25.617	0.077	0.077	0.000	0.000	0.000	0.000
13	A	10	SER	0	0.021	-0.006	27.124	-0.091	-0.091	0.000	0.000	0.000	0.000
14	A	11	GLY	0	0.045	0.035	28.656	0.095	0.095	0.000	0.000	0.000	0.000
15	A	12	LYS	1	0.811	0.891	30.519	9.272	9.272	0.000	0.000	0.000	0.000
16	A	13	VAL	0	0.035	0.022	25.910	0.075	0.075	0.000	0.000	0.000	0.000
17	A	14	GLU	-1	-0.787	-0.860	29.192	-9.440	-9.440	0.000	0.000	0.000	0.000
18	A	15	GLY	0	-0.036	0.003	31.356	0.181	0.181	0.000	0.000	0.000	0.000
19	A	16	CYS	0	-0.066	-0.035	30.053	0.271	0.271	0.000	0.000	0.000	0.000
20	A	17	MET	0	-0.037	0.014	26.478	-0.163	-0.163	0.000	0.000	0.000	0.000
21	A	18	VAL	0	-0.032	-0.017	30.866	0.370	0.370	0.000	0.000	0.000	0.000
22	A	19	GLN	0	0.030	0.022	31.074	-0.403	-0.403	0.000	0.000	0.000	0.000
23	A	20	VAL	0	-0.019	-0.017	30.328	0.285	0.285	0.000	0.000	0.000	0.000
24	A	21	THR	0	0.026	-0.007	31.531	-0.201	-0.201	0.000	0.000	0.000	0.000
25	A	22	CYS	0	-0.046	-0.015	32.278	0.227	0.227	0.000	0.000	0.000	0.000
26	A	23	GLY	0	0.030	0.020	33.620	-0.125	-0.125	0.000	0.000	0.000	0.000
27	A	24	THR	0	0.019	0.000	33.489	0.144	0.144	0.000	0.000	0.000	0.000
28	A	25	THR	0	-0.050	-0.002	28.413	-0.050	-0.050	0.000	0.000	0.000	0.000
29	A	26	THR	0	-0.004	0.002	30.471	0.259	0.259	0.000	0.000	0.000	0.000
30	A	27	LEU	0	-0.013	0.012	25.093	-0.245	-0.245	0.000	0.000	0.000	0.000
31	A	28	ASN	0	-0.041	-0.012	25.642	0.673	0.673	0.000	0.000	0.000	0.000
32	A	29	GLY	0	0.019	-0.005	27.090	-0.251	-0.251	0.000	0.000	0.000	0.000
33	A	30	LEU	0	0.004	0.003	25.536	0.102	0.102	0.000	0.000	0.000	0.000
34	A	31	TRP	0	-0.042	-0.029	28.831	0.091	0.091	0.000	0.000	0.000	0.000
35	A	32	LEU	0	0.018	0.011	27.946	0.039	0.039	0.000	0.000	0.000	0.000
36	A	33	ASP	-1	-0.794	-0.873	32.323	-8.675	-8.675	0.000	0.000	0.000	0.000
37	A	34	ASP	-1	-0.798	-0.876	35.610	-8.076	-8.076	0.000	0.000	0.000	0.000
38	A	35	VAL	0	-0.005	0.006	31.092	0.100	0.100	0.000	0.000	0.000	0.000
39	A	36	VAL	0	-0.018	-0.013	30.859	-0.122	-0.122	0.000	0.000	0.000	0.000
40	A	37	TYR	0	-0.028	-0.023	26.287	-0.108	-0.108	0.000	0.000	0.000	0.000
41	A	38	CYS	0	0.020	0.010	25.761	0.112	0.112	0.000	0.000	0.000	0.000
42	A	39	PRO	0	0.039	0.033	22.161	0.027	0.027	0.000	0.000	0.000	0.000
43	A	40	ARG	1	0.810	0.873	21.317	12.719	12.719	0.000	0.000	0.000	0.000
44	A	41	HIS	0	-0.012	-0.013	21.482	0.084	0.084	0.000	0.000	0.000	0.000
45	A	42	VAL	0	0.003	-0.001	25.131	0.168	0.168	0.000	0.000	0.000	0.000
46	A	43	ILE	0	-0.038	-0.025	28.075	0.368	0.368	0.000	0.000	0.000	0.000
47	A	44	CYS	0	-0.069	-0.006	25.460	0.270	0.270	0.000	0.000	0.000	0.000
48	A	45	THR	0	0.050	0.005	28.780	0.005	0.005	0.000	0.000	0.000	0.000
49	A	46	SER	0	0.017	-0.016	27.763	-0.248	-0.248	0.000	0.000	0.000	0.000
50	A	47	GLU	-1	-0.982	-0.989	27.778	-8.832	-8.832	0.000	0.000	0.000	0.000
51	A	48	ASP	-1	-0.790	-0.847	28.595	-9.358	-9.358	0.000	0.000	0.000	0.000
52	A	49	MET	0	-0.009	-0.003	21.335	-0.148	-0.148	0.000	0.000	0.000	0.000
53	A	50	LEU	0	0.022	0.019	23.025	-0.533	-0.533	0.000	0.000	0.000	0.000
54	A	51	ASN	0	-0.012	-0.006	23.031	-0.832	-0.832	0.000	0.000	0.000	0.000
55	A	52	PRO	0	0.043	0.062	23.371	0.418	0.418	0.000	0.000	0.000	0.000
56	A	53	ASN	0	0.024	0.012	25.572	-0.354	-0.354	0.000	0.000	0.000	0.000
57	A	54	TYR	0	0.088	-0.003	22.324	0.517	0.517	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.753	-0.841	26.961	-10.421	-10.421	0.000	0.000	0.000	0.000
59	A	56	ASP	-1	-0.826	-0.864	30.468	-8.095	-8.095	0.000	0.000	0.000	0.000
60	A	57	LEU	0	-0.004	-0.013	28.776	0.255	0.255	0.000	0.000	0.000	0.000
61	A	58	LEU	0	-0.010	-0.015	30.277	0.232	0.232	0.000	0.000	0.000	0.000
62	A	59	ILE	0	-0.071	-0.023	32.713	0.242	0.242	0.000	0.000	0.000	0.000
63	A	60	ARG	1	0.818	0.882	35.609	8.296	8.296	0.000	0.000	0.000	0.000
64	A	61	LYS	1	0.843	0.938	33.613	8.582	8.582	0.000	0.000	0.000	0.000
65	A	62	SER	0	-0.028	-0.043	37.045	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	63	ASN	0	0.024	-0.001	38.413	-0.278	-0.278	0.000	0.000	0.000	0.000
67	A	64	HIS	0	0.048	0.034	39.337	-0.121	-0.121	0.000	0.000	0.000	0.000
68	A	65	ASN	0	-0.026	-0.003	37.685	0.000	0.000	0.000	0.000	0.000	0.000
69	A	66	PHE	0	-0.003	0.001	32.198	-0.151	-0.151	0.000	0.000	0.000	0.000
70	A	67	LEU	0	-0.008	0.006	36.201	0.200	0.200	0.000	0.000	0.000	0.000
71	A	68	VAL	0	0.037	0.014	34.405	-0.240	-0.240	0.000	0.000	0.000	0.000
72	A	69	GLN	0	-0.009	-0.007	36.001	0.188	0.188	0.000	0.000	0.000	0.000
73	A	70	ALA	0	0.047	0.027	36.028	-0.281	-0.281	0.000	0.000	0.000	0.000
74	A	71	GLY	0	0.014	0.004	37.349	0.193	0.193	0.000	0.000	0.000	0.000
75	A	72	ASN	0	-0.007	-0.010	39.210	-0.082	-0.082	0.000	0.000	0.000	0.000
76	A	73	VAL	0	-0.032	0.002	41.069	0.167	0.167	0.000	0.000	0.000	0.000
77	A	74	GLN	0	0.018	-0.004	40.743	-0.198	-0.198	0.000	0.000	0.000	0.000
78	A	75	LEU	0	-0.006	0.001	37.197	0.127	0.127	0.000	0.000	0.000	0.000
79	A	76	ARG	1	0.848	0.907	39.914	6.659	6.659	0.000	0.000	0.000	0.000
80	A	77	VAL	0	0.022	0.011	36.767	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	78	ILE	0	-0.078	-0.061	39.543	0.206	0.206	0.000	0.000	0.000	0.000
82	A	79	GLY	0	-0.022	-0.021	38.177	0.126	0.126	0.000	0.000	0.000	0.000
83	A	80	HIS	1	0.858	0.945	33.795	8.085	8.085	0.000	0.000	0.000	0.000
84	A	81	SER	0	-0.030	0.000	32.170	0.106	0.106	0.000	0.000	0.000	0.000
85	A	82	MET	0	0.017	0.018	26.509	-0.197	-0.197	0.000	0.000	0.000	0.000
86	A	83	GLN	0	-0.001	0.014	24.449	0.447	0.447	0.000	0.000	0.000	0.000
87	A	84	ASN	0	-0.022	-0.006	20.948	-0.357	-0.357	0.000	0.000	0.000	0.000
88	A	85	CYS	0	-0.002	0.012	19.485	0.223	0.223	0.000	0.000	0.000	0.000
89	A	86	VAL	0	0.001	0.009	21.833	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	87	LEU	0	-0.067	-0.041	24.092	0.311	0.311	0.000	0.000	0.000	0.000
91	A	88	LYS	1	0.876	0.933	27.513	10.225	10.225	0.000	0.000	0.000	0.000
92	A	89	LEU	0	-0.009	-0.012	30.297	0.306	0.306	0.000	0.000	0.000	0.000
93	A	90	LYS	1	0.919	0.964	33.570	7.751	7.751	0.000	0.000	0.000	0.000
94	A	91	VAL	0	0.001	-0.008	36.438	0.179	0.179	0.000	0.000	0.000	0.000
95	A	92	ASP	-1	-0.816	-0.888	38.911	-6.974	-6.974	0.000	0.000	0.000	0.000
96	A	93	THR	0	-0.028	-0.009	40.921	0.174	0.174	0.000	0.000	0.000	0.000
97	A	94	ALA	0	0.024	0.001	38.603	-0.201	-0.201	0.000	0.000	0.000	0.000
98	A	95	ASN	0	-0.024	-0.035	34.100	0.400	0.400	0.000	0.000	0.000	0.000
99	A	96	PRO	0	0.027	0.029	37.842	-0.079	-0.079	0.000	0.000	0.000	0.000
100	A	97	LYS	1	0.842	0.924	36.329	8.298	8.298	0.000	0.000	0.000	0.000
101	A	98	THR	0	0.029	0.022	33.183	-0.327	-0.327	0.000	0.000	0.000	0.000
102	A	99	PRO	0	-0.017	0.009	30.718	0.210	0.210	0.000	0.000	0.000	0.000
103	A	100	LYS	1	0.979	0.973	31.903	8.606	8.606	0.000	0.000	0.000	0.000
104	A	101	TYR	0	0.006	0.002	27.551	-0.396	-0.396	0.000	0.000	0.000	0.000
105	A	102	LYS	1	0.858	0.890	24.965	11.373	11.373	0.000	0.000	0.000	0.000
106	A	103	PHE	0	0.008	0.006	22.907	-0.282	-0.282	0.000	0.000	0.000	0.000
107	A	104	VAL	0	-0.002	-0.005	18.323	0.063	0.063	0.000	0.000	0.000	0.000
108	A	105	ARG	1	0.793	0.882	11.960	18.757	18.757	0.000	0.000	0.000	0.000
109	A	106	ILE	0	-0.007	0.002	12.928	0.160	0.160	0.000	0.000	0.000	0.000
110	A	107	GLN	0	0.006	-0.012	9.816	-0.062	-0.062	0.000	0.000	0.000	0.000
111	A	108	PRO	0	-0.006	-0.023	5.571	1.035	1.035	0.000	0.000	0.000	0.000
112	A	109	GLY	0	-0.025	-0.013	7.770	-0.547	-0.547	0.000	0.000	0.000	0.000
113	A	110	GLN	0	0.017	0.012	9.213	2.109	2.109	0.000	0.000	0.000	0.000
114	A	111	THR	0	0.008	-0.007	12.757	-0.833	-0.833	0.000	0.000	0.000	0.000
115	A	112	PHE	0	-0.017	0.000	13.350	0.732	0.732	0.000	0.000	0.000	0.000
116	A	113	SER	0	0.033	0.018	17.937	-0.067	-0.067	0.000	0.000	0.000	0.000
117	A	114	VAL	0	0.008	0.011	17.499	0.039	0.039	0.000	0.000	0.000	0.000
118	A	115	LEU	0	-0.007	0.001	20.693	0.266	0.266	0.000	0.000	0.000	0.000
119	A	116	ALA	0	0.001	0.015	22.720	0.006	0.006	0.000	0.000	0.000	0.000
120	A	117	CYS	0	-0.026	0.008	24.169	0.549	0.549	0.000	0.000	0.000	0.000
121	A	118	TYR	0	0.052	0.023	24.854	-0.414	-0.414	0.000	0.000	0.000	0.000
122	A	119	ASN	0	0.006	-0.005	28.970	0.023	0.023	0.000	0.000	0.000	0.000
123	A	120	GLY	0	0.046	0.019	30.034	0.295	0.295	0.000	0.000	0.000	0.000
124	A	121	SER	0	-0.037	-0.006	31.499	0.206	0.206	0.000	0.000	0.000	0.000
125	A	122	PRO	0	-0.004	-0.030	28.936	-0.266	-0.266	0.000	0.000	0.000	0.000
126	A	123	SER	0	-0.062	-0.019	27.517	0.191	0.191	0.000	0.000	0.000	0.000
127	A	124	GLY	0	0.045	0.011	26.702	0.246	0.246	0.000	0.000	0.000	0.000
128	A	125	VAL	0	-0.015	-0.004	23.784	-0.228	-0.228	0.000	0.000	0.000	0.000
129	A	126	TYR	0	-0.004	0.006	17.087	-0.100	-0.100	0.000	0.000	0.000	0.000
130	A	127	GLN	0	0.033	0.017	18.236	0.324	0.324	0.000	0.000	0.000	0.000
131	A	128	CYS	0	-0.036	0.000	14.280	-0.273	-0.273	0.000	0.000	0.000	0.000
132	A	129	ALA	0	0.054	0.019	11.385	0.473	0.473	0.000	0.000	0.000	0.000
133	A	130	MET	0	-0.026	0.019	9.078	0.008	0.008	0.000	0.000	0.000	0.000
134	A	131	ARG	1	0.747	0.835	5.988	29.489	29.489	0.000	0.000	0.000	0.000
135	A	132	PRO	0	0.044	0.014	2.245	-0.100	-0.035	2.889	-0.801	-2.152	-0.002
136	A	133	ASN	0	-0.052	0.007	2.599	-1.433	2.129	0.935	-1.597	-2.900	-0.004
137	A	134	PHE	0	0.027	0.006	3.357	4.668	4.986	0.057	0.121	-0.496	0.001
138	A	135	THR	0	-0.024	-0.010	6.975	3.710	3.710	0.000	0.000	0.000	0.000
139	A	136	ILE	0	0.042	0.013	8.862	-0.897	-0.897	0.000	0.000	0.000	0.000
140	A	137	LYS	1	0.869	0.935	8.254	29.249	29.249	0.000	0.000	0.000	0.000
141	A	138	GLY	0	0.045	0.039	13.043	0.503	0.503	0.000	0.000	0.000	0.000
142	A	139	SER	0	-0.015	-0.012	16.590	0.037	0.037	0.000	0.000	0.000	0.000
143	A	140	PHE	0	-0.082	-0.032	18.473	0.635	0.635	0.000	0.000	0.000	0.000
144	A	141	LEU	0	0.044	0.009	22.075	0.219	0.219	0.000	0.000	0.000	0.000
145	A	142	ASN	0	0.011	0.002	22.584	0.079	0.079	0.000	0.000	0.000	0.000
146	A	143	GLY	0	0.053	0.033	23.636	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	144	SER	0	-0.008	0.003	21.185	0.335	0.335	0.000	0.000	0.000	0.000
148	A	145	CYS	0	-0.017	0.013	21.723	-0.439	-0.439	0.000	0.000	0.000	0.000
149	A	146	GLY	0	0.049	0.008	22.108	0.592	0.592	0.000	0.000	0.000	0.000
150	A	147	SER	0	-0.060	-0.028	21.757	0.347	0.347	0.000	0.000	0.000	0.000
151	A	148	VAL	0	0.001	-0.001	21.297	-0.554	-0.554	0.000	0.000	0.000	0.000
152	A	149	GLY	0	-0.024	-0.035	18.758	0.006	0.006	0.000	0.000	0.000	0.000
153	A	150	PHE	0	-0.033	-0.035	19.836	0.227	0.227	0.000	0.000	0.000	0.000
154	A	151	ASN	0	0.051	0.021	18.238	-0.276	-0.276	0.000	0.000	0.000	0.000
155	A	152	ILE	0	-0.024	-0.003	22.412	0.414	0.414	0.000	0.000	0.000	0.000
156	A	153	ASP	-1	-0.802	-0.859	24.027	-12.533	-12.533	0.000	0.000	0.000	0.000
157	A	154	TYR	0	-0.013	-0.015	27.270	0.260	0.260	0.000	0.000	0.000	0.000
158	A	155	ASP	-1	-0.800	-0.894	30.742	-8.939	-8.939	0.000	0.000	0.000	0.000
159	A	156	CYM	-1	-0.888	-0.886	28.872	-10.147	-10.147	0.000	0.000	0.000	0.000
160	A	157	VAL	0	-0.020	-0.020	25.690	-0.388	-0.388	0.000	0.000	0.000	0.000
161	A	158	SER	0	-0.010	-0.006	22.120	0.297	0.297	0.000	0.000	0.000	0.000
162	A	159	PHE	0	0.046	0.011	22.145	-0.442	-0.442	0.000	0.000	0.000	0.000
163	A	160	CYS	0	0.029	0.008	16.966	0.074	0.074	0.000	0.000	0.000	0.000
164	A	161	TYR	0	-0.001	0.020	14.172	-0.999	-0.999	0.000	0.000	0.000	0.000
165	A	162	MET	0	0.030	0.038	17.890	0.940	0.940	0.000	0.000	0.000	0.000
166	A	163	HIS	0	-0.007	0.004	16.648	0.038	0.038	0.000	0.000	0.000	0.000
167	A	164	HIS	0	0.003	-0.001	17.185	0.977	0.977	0.000	0.000	0.000	0.000
168	A	165	MET	0	-0.043	-0.018	15.014	0.606	0.606	0.000	0.000	0.000	0.000
169	A	166	GLH	0	0.010	-0.012	16.011	-0.626	-0.626	0.000	0.000	0.000	0.000
170	A	167	LEU	0	0.003	0.001	9.994	0.057	0.057	0.000	0.000	0.000	0.000
171	A	168	PRO	0	0.014	-0.006	13.443	0.200	0.200	0.000	0.000	0.000	0.000
172	A	169	THR	0	-0.062	-0.036	9.936	0.090	0.090	0.000	0.000	0.000	0.000
173	A	170	GLY	0	-0.003	0.008	13.434	-0.474	-0.474	0.000	0.000	0.000	0.000
174	A	171	VAL	0	-0.022	0.003	9.418	0.282	0.282	0.000	0.000	0.000	0.000
175	A	172	HIS	-1	-0.844	-0.908	12.848	-15.359	-15.359	0.000	0.000	0.000	0.000
176	A	173	ALA	0	0.039	0.000	11.244	-1.724	-1.724	0.000	0.000	0.000	0.000
177	A	174	GLY	0	0.009	-0.003	12.799	1.440	1.440	0.000	0.000	0.000	0.000
178	A	175	THR	0	-0.022	-0.005	14.147	-0.845	-0.845	0.000	0.000	0.000	0.000
179	A	176	ASP	-1	-0.738	-0.846	16.555	-15.414	-15.414	0.000	0.000	0.000	0.000
180	A	177	LEU	0	0.009	0.001	17.983	0.380	0.380	0.000	0.000	0.000	0.000
181	A	178	GLU	-1	-0.867	-0.905	20.586	-11.231	-11.231	0.000	0.000	0.000	0.000
182	A	179	GLY	0	-0.012	0.007	20.617	0.314	0.314	0.000	0.000	0.000	0.000
183	A	180	ASN	0	0.038	-0.007	16.614	0.110	0.110	0.000	0.000	0.000	0.000
184	A	181	PHE	0	0.080	0.027	13.204	-0.231	-0.231	0.000	0.000	0.000	0.000
185	A	182	TYR	0	-0.071	-0.014	10.351	-0.672	-0.672	0.000	0.000	0.000	0.000
186	A	183	GLY	0	0.051	0.023	8.251	-0.720	-0.720	0.000	0.000	0.000	0.000
187	A	184	PRO	0	-0.070	-0.025	7.165	1.798	1.798	0.000	0.000	0.000	0.000
188	A	185	PHE	0	-0.014	-0.005	6.939	0.219	0.219	0.000	0.000	0.000	0.000
189	A	186	VAL	0	0.014	0.006	12.185	0.695	0.695	0.000	0.000	0.000	0.000
190	A	187	ASP	-1	-0.706	-0.766	15.982	-13.350	-13.350	0.000	0.000	0.000	0.000
191	A	188	ARG	1	0.836	0.898	17.980	13.798	13.798	0.000	0.000	0.000	0.000
192	A	189	GLN	0	0.005	0.011	18.086	-1.019	-1.019	0.000	0.000	0.000	0.000
193	A	190	THR	0	0.027	0.007	16.930	0.732	0.732	0.000	0.000	0.000	0.000
194	A	191	ALA	0	-0.006	-0.014	16.413	-0.533	-0.533	0.000	0.000	0.000	0.000
195	A	192	GLN	0	-0.007	0.017	12.141	-1.301	-1.301	0.000	0.000	0.000	0.000
196	A	193	ALA	0	0.006	-0.009	9.946	0.356	0.356	0.000	0.000	0.000	0.000
197	A	194	ALA	0	-0.006	0.007	6.090	-0.781	-0.781	0.000	0.000	0.000	0.000
198	A	195	GLY	0	-0.002	0.006	3.553	0.739	0.940	0.002	-0.036	-0.168	0.000
199	A	196	THR	0	0.008	-0.017	2.800	-1.405	-0.419	0.049	-0.297	-0.738	0.000
200	A	197	ASP	-1	-0.802	-0.894	2.551	-55.159	-53.403	1.267	-1.037	-1.987	-0.014
201	A	198	THR	0	-0.033	-0.041	2.303	-0.256	3.879	6.149	-3.472	-6.812	-0.014
202	A	199	THR	0	-0.025	0.001	4.117	6.062	6.320	0.001	-0.038	-0.220	0.000
203	A	200	ILE	0	-0.032	-0.015	6.019	-5.092	-5.092	0.000	0.000	0.000	0.000
204	A	201	THR	0	0.018	-0.018	6.120	4.011	4.011	0.000	0.000	0.000	0.000
205	A	202	VAL	0	0.012	-0.001	8.694	2.923	2.923	0.000	0.000	0.000	0.000
206	A	203	ASN	0	-0.006	-0.017	10.997	2.413	2.413	0.000	0.000	0.000	0.000
207	A	204	VAL	0	0.016	0.024	11.078	1.681	1.681	0.000	0.000	0.000	0.000
208	A	205	LEU	0	-0.017	-0.011	12.018	1.546	1.546	0.000	0.000	0.000	0.000
209	A	206	ALA	0	0.044	0.028	14.763	1.347	1.347	0.000	0.000	0.000	0.000
210	A	207	TRP	0	-0.016	0.000	16.379	1.085	1.085	0.000	0.000	0.000	0.000
211	A	208	LEU	0	-0.018	-0.016	15.480	0.909	0.909	0.000	0.000	0.000	0.000
212	A	209	TYR	0	0.001	-0.037	17.994	0.516	0.516	0.000	0.000	0.000	0.000
213	A	210	ALA	0	0.023	0.013	20.712	0.793	0.793	0.000	0.000	0.000	0.000
214	A	211	ALA	0	0.004	0.009	21.924	0.722	0.722	0.000	0.000	0.000	0.000
215	A	212	VAL	0	-0.014	0.005	22.560	0.661	0.661	0.000	0.000	0.000	0.000
216	A	213	ILE	0	0.009	0.024	24.331	0.585	0.585	0.000	0.000	0.000	0.000
217	A	214	ASN	0	-0.061	-0.031	26.336	0.842	0.842	0.000	0.000	0.000	0.000
218	A	215	GLY	0	-0.019	-0.005	28.401	0.276	0.276	0.000	0.000	0.000	0.000
219	A	216	ASP	-1	-0.832	-0.909	25.126	-11.786	-11.786	0.000	0.000	0.000	0.000
220	A	217	ARG	1	0.960	0.947	24.601	10.516	10.516	0.000	0.000	0.000	0.000
221	A	218	TRP	0	-0.061	-0.030	20.344	-0.143	-0.143	0.000	0.000	0.000	0.000
222	A	219	PHE	0	0.027	0.003	19.471	-0.076	-0.076	0.000	0.000	0.000	0.000
223	A	220	LEU	0	-0.040	-0.006	20.438	-0.434	-0.434	0.000	0.000	0.000	0.000
224	A	221	ASN	0	-0.024	-0.027	18.507	0.477	0.477	0.000	0.000	0.000	0.000
225	A	222	ARG	1	0.947	0.965	22.503	10.251	10.251	0.000	0.000	0.000	0.000
226	A	223	PHE	0	-0.057	-0.014	20.087	0.440	0.440	0.000	0.000	0.000	0.000
227	A	224	THR	0	0.088	0.034	19.507	-0.436	-0.436	0.000	0.000	0.000	0.000
228	A	225	THR	0	-0.022	-0.016	14.442	-0.153	-0.153	0.000	0.000	0.000	0.000
229	A	226	THR	0	0.037	0.029	16.135	-0.372	-0.372	0.000	0.000	0.000	0.000
230	A	227	LEU	0	0.095	0.040	11.549	-0.632	-0.632	0.000	0.000	0.000	0.000
231	A	228	ASN	0	-0.034	-0.022	11.799	-0.962	-0.962	0.000	0.000	0.000	0.000
232	A	229	ASP	-1	-0.798	-0.884	11.288	-18.213	-18.213	0.000	0.000	0.000	0.000
233	A	230	PHE	0	-0.056	-0.033	9.600	-0.545	-0.545	0.000	0.000	0.000	0.000
234	A	231	ASN	0	0.030	0.006	7.437	-2.222	-2.222	0.000	0.000	0.000	0.000
235	A	232	LEU	0	-0.023	-0.009	6.543	-2.641	-2.641	0.000	0.000	0.000	0.000
236	A	233	VAL	0	-0.066	-0.037	7.717	-0.596	-0.596	0.000	0.000	0.000	0.000
237	A	234	ALA	0	0.057	0.031	6.124	-0.770	-0.770	0.000	0.000	0.000	0.000
238	A	235	MET	0	-0.012	0.001	2.202	-4.827	-1.844	4.653	-2.090	-5.546	0.019
239	A	236	LYS	1	0.911	0.964	2.617	17.733	18.592	0.731	0.058	-1.648	-0.014
240	A	237	TYR	0	-0.013	0.002	5.134	2.136	2.212	-0.001	-0.003	-0.071	0.000
241	A	238	ASN	0	-0.033	-0.013	2.624	-3.650	-2.360	0.424	-0.528	-1.186	0.000
242	A	239	TYR	0	0.020	-0.008	3.218	-0.863	-0.026	0.067	-0.156	-0.749	-0.003
243	A	240	GLU	-1	-0.829	-0.866	1.763	-137.180	-134.828	20.008	-10.413	-11.947	-0.127
244	A	241	PRO	0	-0.014	-0.003	2.227	7.500	8.661	1.330	-0.428	-2.064	0.004
245	A	242	LEU	0	0.025	0.019	5.260	-0.581	-0.527	-0.001	-0.002	-0.051	0.000
246	A	243	THR	0	0.019	-0.003	8.218	1.838	1.838	0.000	0.000	0.000	0.000
247	A	244	GLN	0	0.007	-0.025	10.569	0.440	0.440	0.000	0.000	0.000	0.000
248	A	245	ASP	-1	-0.850	-0.918	12.617	-19.916	-19.916	0.000	0.000	0.000	0.000
249	A	246	HIS	0	-0.023	-0.013	7.735	0.734	0.734	0.000	0.000	0.000	0.000
250	A	247	VAL	0	-0.014	-0.010	13.436	0.772	0.772	0.000	0.000	0.000	0.000
251	A	248	ASP	-1	-0.800	-0.881	15.852	-14.751	-14.751	0.000	0.000	0.000	0.000
252	A	249	ILE	0	-0.056	-0.023	14.284	0.710	0.710	0.000	0.000	0.000	0.000
253	A	250	LEU	0	-0.031	-0.016	14.229	0.664	0.664	0.000	0.000	0.000	0.000
254	A	251	GLY	0	0.034	0.031	18.522	0.608	0.608	0.000	0.000	0.000	0.000
255	A	252	PRO	0	0.002	-0.011	21.648	0.532	0.532	0.000	0.000	0.000	0.000
256	A	253	LEU	0	0.041	0.028	19.200	0.395	0.395	0.000	0.000	0.000	0.000
257	A	254	SER	0	-0.057	-0.039	20.982	0.459	0.459	0.000	0.000	0.000	0.000
258	A	255	ALA	0	-0.017	-0.026	22.822	0.468	0.468	0.000	0.000	0.000	0.000
259	A	256	GLN	0	-0.046	-0.030	25.906	0.210	0.210	0.000	0.000	0.000	0.000
260	A	257	THR	0	-0.034	-0.031	24.132	0.287	0.287	0.000	0.000	0.000	0.000
261	A	258	GLY	0	-0.022	0.002	26.647	0.289	0.289	0.000	0.000	0.000	0.000
262	A	259	ILE	0	-0.042	0.000	21.547	0.148	0.148	0.000	0.000	0.000	0.000
263	A	260	ALA	0	0.047	0.050	21.803	-0.483	-0.483	0.000	0.000	0.000	0.000
264	A	261	VAL	0	0.070	0.028	15.723	-0.361	-0.361	0.000	0.000	0.000	0.000
265	A	262	LEU	0	-0.020	-0.015	15.486	-0.821	-0.821	0.000	0.000	0.000	0.000
266	A	263	ASP	-1	-0.879	-0.914	17.332	-13.222	-13.222	0.000	0.000	0.000	0.000
267	A	264	MET	0	0.056	0.035	16.675	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	265	CYS	0	-0.074	-0.043	13.194	-1.007	-1.007	0.000	0.000	0.000	0.000
269	A	266	ALA	0	-0.020	-0.005	13.829	-0.795	-0.795	0.000	0.000	0.000	0.000
270	A	267	SER	0	0.042	0.030	16.203	0.301	0.301	0.000	0.000	0.000	0.000
271	A	268	LEU	0	0.011	0.009	10.708	-0.092	-0.092	0.000	0.000	0.000	0.000
272	A	269	LYS	1	0.890	0.943	11.697	17.886	17.886	0.000	0.000	0.000	0.000
273	A	270	GLU	-1	-0.804	-0.861	12.874	-13.569	-13.569	0.000	0.000	0.000	0.000
274	A	271	LEU	0	0.025	0.003	14.781	0.305	0.305	0.000	0.000	0.000	0.000
275	A	272	LEU	0	-0.069	-0.015	8.520	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	273	GLN	0	-0.081	-0.026	12.515	-0.109	-0.109	0.000	0.000	0.000	0.000
277	A	274	ASN	0	-0.062	-0.024	14.696	0.596	0.596	0.000	0.000	0.000	0.000
278	A	275	GLY	0	-0.001	0.008	15.988	0.423	0.423	0.000	0.000	0.000	0.000
279	A	276	MET	0	-0.032	-0.008	16.899	0.319	0.319	0.000	0.000	0.000	0.000
280	A	277	ASN	0	-0.013	-0.006	18.781	0.464	0.464	0.000	0.000	0.000	0.000
281	A	278	GLY	0	0.049	0.025	21.618	0.525	0.525	0.000	0.000	0.000	0.000
282	A	279	ARG	1	0.873	0.941	21.482	12.721	12.721	0.000	0.000	0.000	0.000
283	A	280	THR	0	0.012	0.001	22.511	-0.459	-0.459	0.000	0.000	0.000	0.000
284	A	281	ILE	0	-0.005	0.004	18.605	0.290	0.290	0.000	0.000	0.000	0.000
285	A	282	LEU	0	0.001	-0.001	22.279	-0.287	-0.287	0.000	0.000	0.000	0.000
286	A	283	GLY	0	-0.001	0.011	24.709	0.084	0.084	0.000	0.000	0.000	0.000
287	A	284	SER	0	-0.016	0.008	19.912	0.229	0.229	0.000	0.000	0.000	0.000
288	A	285	ALA	0	-0.004	-0.013	21.559	-0.056	-0.056	0.000	0.000	0.000	0.000
289	A	286	LEU	0	-0.014	-0.014	16.022	-0.324	-0.324	0.000	0.000	0.000	0.000
290	A	287	LEU	0	0.008	0.000	12.867	0.499	0.499	0.000	0.000	0.000	0.000
291	A	288	GLU	-1	-0.748	-0.852	14.367	-19.655	-19.655	0.000	0.000	0.000	0.000
292	A	289	ASP	-1	-0.742	-0.824	9.617	-29.382	-29.382	0.000	0.000	0.000	0.000
293	A	290	GLU	-1	-0.857	-0.925	11.622	-23.040	-23.040	0.000	0.000	0.000	0.000
294	A	291	PHE	0	-0.005	-0.001	13.949	1.207	1.207	0.000	0.000	0.000	0.000
295	A	292	THR	0	-0.043	-0.033	13.875	-0.653	-0.653	0.000	0.000	0.000	0.000
296	A	293	PRO	0	0.046	-0.003	14.463	0.934	0.934	0.000	0.000	0.000	0.000
297	A	294	PHE	0	-0.046	-0.003	17.455	1.041	1.041	0.000	0.000	0.000	0.000
298	A	295	ASP	-1	-0.852	-0.909	18.371	-14.889	-14.889	0.000	0.000	0.000	0.000
299	A	296	VAL	0	-0.022	-0.013	19.335	0.713	0.713	0.000	0.000	0.000	0.000
300	A	297	VAL	0	-0.001	-0.011	21.316	0.603	0.603	0.000	0.000	0.000	0.000
301	A	298	ARG	1	0.873	0.948	23.496	11.935	11.935	0.000	0.000	0.000	0.000
302	A	299	GLN	0	-0.035	-0.026	24.478	0.592	0.592	0.000	0.000	0.000	0.000
303	A	300	CYS	0	-0.090	-0.022	25.972	0.334	0.334	0.000	0.000	0.000	0.000
304	A	301	SER	-1	-0.881	-0.916	27.570	-10.357	-10.357	0.000	0.000	0.000	0.000
305	A	603	HOH	0	-0.038	-0.027	28.730	0.074	0.074	0.000	0.000	0.000	0.000
306	A	604	HOH	0	-0.052	-0.039	28.938	-0.122	-0.122	0.000	0.000	0.000	0.000
307	A	605	HOH	0	-0.012	-0.009	20.076	-0.205	-0.205	0.000	0.000	0.000	0.000
308	A	607	HOH	0	-0.004	-0.002	31.553	-0.092	-0.092	0.000	0.000	0.000	0.000
309	A	608	HOH	0	-0.052	-0.043	35.695	0.050	0.050	0.000	0.000	0.000	0.000
310	A	611	HOH	0	-0.052	-0.046	33.075	0.059	0.059	0.000	0.000	0.000	0.000
311	A	613	HOH	0	-0.001	-0.034	18.514	-0.153	-0.153	0.000	0.000	0.000	0.000
312	A	614	HOH	0	-0.059	-0.047	33.550	0.113	0.113	0.000	0.000	0.000	0.000
313	A	615	HOH	0	-0.080	-0.056	36.365	-0.054	-0.054	0.000	0.000	0.000	0.000
314	A	617	HOH	0	0.048	0.034	23.689	0.210	0.210	0.000	0.000	0.000	0.000
315	A	618	HOH	0	-0.064	-0.037	37.457	0.052	0.052	0.000	0.000	0.000	0.000
316	A	619	HOH	0	0.030	0.019	19.030	-0.229	-0.229	0.000	0.000	0.000	0.000
317	A	620	HOH	0	-0.032	-0.023	30.113	0.108	0.108	0.000	0.000	0.000	0.000
318	A	621	HOH	0	0.001	-0.011	9.361	0.743	0.743	0.000	0.000	0.000	0.000
319	A	622	HOH	0	-0.012	-0.030	13.111	0.209	0.209	0.000	0.000	0.000	0.000
320	A	623	HOH	0	0.008	0.008	16.376	-0.298	-0.298	0.000	0.000	0.000	0.000
321	A	625	HOH	0	-0.036	-0.043	23.820	-0.108	-0.108	0.000	0.000	0.000	0.000
322	A	626	HOH	0	-0.014	-0.020	25.633	0.085	0.085	0.000	0.000	0.000	0.000
323	A	628	HOH	0	-0.018	-0.018	4.571	-1.252	-1.217	0.000	-0.003	-0.031	0.000
324	A	629	HOH	0	0.013	-0.003	19.541	0.111	0.111	0.000	0.000	0.000	0.000
325	A	630	HOH	0	0.009	-0.002	7.394	1.165	1.165	0.000	0.000	0.000	0.000
326	A	631	HOH	0	0.009	0.009	21.495	-0.157	-0.157	0.000	0.000	0.000	0.000
327	A	632	HOH	0	-0.061	-0.050	22.437	0.021	0.021	0.000	0.000	0.000	0.000
328	A	633	HOH	0	-0.023	-0.021	23.772	-0.161	-0.161	0.000	0.000	0.000	0.000
329	A	634	HOH	0	-0.041	-0.048	21.265	0.236	0.236	0.000	0.000	0.000	0.000
330	A	635	HOH	0	0.007	-0.008	17.216	0.418	0.418	0.000	0.000	0.000	0.000
331	A	636	HOH	0	-0.021	-0.028	11.809	-0.040	-0.040	0.000	0.000	0.000	0.000
332	A	637	HOH	0	-0.015	-0.018	32.478	0.076	0.076	0.000	0.000	0.000	0.000
333	A	639	HOH	0	-0.019	-0.029	10.381	0.756	0.756	0.000	0.000	0.000	0.000
334	A	640	HOH	0	-0.005	-0.031	15.180	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	641	HOH	0	-0.020	-0.036	16.273	0.086	0.086	0.000	0.000	0.000	0.000
336	A	642	HOH	0	0.001	-0.009	9.474	0.568	0.568	0.000	0.000	0.000	0.000
337	A	643	HOH	0	0.017	0.009	28.756	0.069	0.069	0.000	0.000	0.000	0.000
338	A	644	HOH	0	0.003	-0.004	33.312	0.091	0.091	0.000	0.000	0.000	0.000
339	A	645	HOH	0	-0.003	-0.017	24.947	0.188	0.188	0.000	0.000	0.000	0.000
340	A	646	HOH	0	-0.015	-0.026	25.777	-0.119	-0.119	0.000	0.000	0.000	0.000
341	A	648	HOH	0	-0.022	-0.024	32.510	0.109	0.109	0.000	0.000	0.000	0.000
342	A	649	HOH	0	0.027	0.012	14.958	0.364	0.364	0.000	0.000	0.000	0.000
343	A	650	HOH	0	0.036	0.025	41.711	-0.075	-0.075	0.000	0.000	0.000	0.000
344	A	652	HOH	0	-0.006	-0.008	28.281	-0.013	-0.013	0.000	0.000	0.000	0.000
345	A	653	HOH	0	-0.022	-0.015	20.748	0.169	0.169	0.000	0.000	0.000	0.000
346	A	654	HOH	0	-0.009	-0.008	20.558	0.105	0.105	0.000	0.000	0.000	0.000
347	A	655	HOH	0	0.010	0.013	11.019	-0.562	-0.562	0.000	0.000	0.000	0.000
348	A	656	HOH	0	-0.037	-0.039	25.686	0.108	0.108	0.000	0.000	0.000	0.000
349	A	657	HOH	0	-0.021	-0.023	19.114	0.316	0.316	0.000	0.000	0.000	0.000
350	A	658	HOH	0	-0.020	-0.022	15.278	0.151	0.151	0.000	0.000	0.000	0.000
351	A	659	HOH	0	0.029	0.017	31.573	-0.038	-0.038	0.000	0.000	0.000	0.000
352	A	663	HOH	0	-0.057	-0.046	24.503	-0.219	-0.219	0.000	0.000	0.000	0.000
353	A	664	HOH	0	-0.053	-0.040	20.976	0.125	0.125	0.000	0.000	0.000	0.000
354	A	665	HOH	0	0.038	0.024	18.769	0.048	0.048	0.000	0.000	0.000	0.000
355	A	666	HOH	0	-0.045	-0.026	31.295	0.112	0.112	0.000	0.000	0.000	0.000
356	A	667	HOH	0	-0.040	-0.034	19.873	0.034	0.034	0.000	0.000	0.000	0.000
357	A	668	HOH	0	-0.049	-0.038	20.166	0.017	0.017	0.000	0.000	0.000	0.000
358	A	669	HOH	0	-0.026	-0.018	18.268	-0.195	-0.195	0.000	0.000	0.000	0.000
359	A	670	HOH	0	-0.010	-0.017	31.556	-0.014	-0.014	0.000	0.000	0.000	0.000
360	A	671	HOH	0	-0.013	-0.017	11.635	0.713	0.713	0.000	0.000	0.000	0.000
361	A	673	HOH	0	-0.025	-0.016	34.726	-0.070	-0.070	0.000	0.000	0.000	0.000
362	A	674	HOH	0	-0.032	-0.026	27.390	0.034	0.034	0.000	0.000	0.000	0.000
363	A	675	HOH	0	-0.031	-0.021	18.593	-0.131	-0.131	0.000	0.000	0.000	0.000
364	A	677	HOH	0	-0.040	-0.036	26.262	0.195	0.195	0.000	0.000	0.000	0.000
365	A	678	HOH	0	0.035	0.024	5.238	2.142	2.142	0.000	0.000	0.000	0.000
366	A	679	HOH	0	0.014	0.005	2.618	-8.591	-6.914	1.068	-1.042	-1.703	-0.014

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Interactive mode: IFIE and PIEDA for fragment #367(A:509:R9V )