FMO DATABASE

FMODB ID: V2331

Calculation Name: 7LDX-B-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: B

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	341
LigandCharge	R9V=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4388415.846213
FMO2-HF: Nuclear repulsion	4265021.603243
FMO2-HF: Total energy	-123394.242971
FMO2-MP2: Total energy	-123741.11902

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.
-208.537	-187.930	40.996	-21.998	-39.610	0.193

Interactive mode: IFIE and PIEDA for fragment #341(B:402:R9V )

Summations of interaction energy for fragment #341(B:402: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.
-208.537	-187.93	40.996	-21.998	-39.61	-0.193

Interaction energy analysis for fragmet #341(B:402:R9V )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / q_NPA : 0.907

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	2	GLY	0	-0.010	-0.014	29.628	-0.009	-0.009	0.000	0.000	0.000	0.000
2	B	3	PHE	0	0.041	0.009	21.168	-0.028	-0.028	0.000	0.000	0.000	0.000
3	B	4	ARG	1	0.959	0.983	24.715	11.218	11.218	0.000	0.000	0.000	0.000
4	B	5	LYS	1	0.839	0.934	16.454	17.469	17.469	0.000	0.000	0.000	0.000
5	B	6	MET	0	-0.049	-0.024	22.526	0.550	0.550	0.000	0.000	0.000	0.000
6	B	7	ALA	0	0.004	0.015	22.385	-0.616	-0.616	0.000	0.000	0.000	0.000
7	B	8	PHE	0	0.012	-0.013	21.461	0.604	0.604	0.000	0.000	0.000	0.000
8	B	9	PRO	0	-0.007	-0.018	25.499	0.082	0.082	0.000	0.000	0.000	0.000
9	B	10	SER	0	0.002	-0.021	27.127	-0.120	-0.120	0.000	0.000	0.000	0.000
10	B	11	GLY	0	0.034	0.027	28.679	0.104	0.104	0.000	0.000	0.000	0.000
11	B	12	LYS	1	0.818	0.892	30.226	9.476	9.476	0.000	0.000	0.000	0.000
12	B	13	VAL	0	0.019	0.021	25.887	0.101	0.101	0.000	0.000	0.000	0.000
13	B	14	GLU	-1	-0.834	-0.905	29.228	-9.592	-9.592	0.000	0.000	0.000	0.000
14	B	15	GLY	0	-0.066	-0.022	31.398	0.174	0.174	0.000	0.000	0.000	0.000
15	B	16	CYS	0	-0.020	0.000	30.115	0.217	0.217	0.000	0.000	0.000	0.000
16	B	17	MET	0	-0.048	0.022	26.621	-0.227	-0.227	0.000	0.000	0.000	0.000
17	B	18	VAL	0	-0.007	-0.001	30.949	0.347	0.347	0.000	0.000	0.000	0.000
18	B	19	GLN	0	-0.008	0.002	31.195	-0.268	-0.268	0.000	0.000	0.000	0.000
19	B	20	VAL	0	-0.005	0.002	30.512	0.284	0.284	0.000	0.000	0.000	0.000
20	B	21	THR	0	0.021	0.004	31.565	-0.330	-0.330	0.000	0.000	0.000	0.000
21	B	22	CYS	0	-0.057	-0.010	32.043	0.237	0.237	0.000	0.000	0.000	0.000
22	B	23	GLY	0	-0.007	-0.002	33.197	-0.128	-0.128	0.000	0.000	0.000	0.000
23	B	24	THR	0	0.010	-0.004	32.457	0.188	0.188	0.000	0.000	0.000	0.000
24	B	25	THR	0	-0.018	0.016	27.945	-0.035	-0.035	0.000	0.000	0.000	0.000
25	B	26	THR	0	0.005	-0.016	30.529	0.177	0.177	0.000	0.000	0.000	0.000
26	B	27	LEU	0	-0.057	-0.027	25.130	-0.306	-0.306	0.000	0.000	0.000	0.000
27	B	28	ASN	0	-0.043	-0.034	25.740	0.696	0.696	0.000	0.000	0.000	0.000
28	B	29	GLY	0	0.023	0.009	27.164	-0.264	-0.264	0.000	0.000	0.000	0.000
29	B	30	LEU	0	0.000	-0.007	25.195	0.135	0.135	0.000	0.000	0.000	0.000
30	B	31	TRP	0	-0.025	-0.018	28.496	0.086	0.086	0.000	0.000	0.000	0.000
31	B	32	LEU	0	0.006	0.004	27.598	0.025	0.025	0.000	0.000	0.000	0.000
32	B	33	ASP	-1	-0.778	-0.883	32.088	-8.927	-8.927	0.000	0.000	0.000	0.000
33	B	34	ASP	-1	-0.794	-0.870	35.417	-8.092	-8.092	0.000	0.000	0.000	0.000
34	B	35	VAL	0	-0.015	-0.006	30.831	0.081	0.081	0.000	0.000	0.000	0.000
35	B	36	VAL	0	-0.008	-0.005	30.603	-0.114	-0.114	0.000	0.000	0.000	0.000
36	B	37	TYR	0	-0.020	-0.026	25.828	-0.145	-0.145	0.000	0.000	0.000	0.000
37	B	38	CYS	0	0.035	0.020	25.762	0.093	0.093	0.000	0.000	0.000	0.000
38	B	39	PRO	0	0.045	0.034	22.076	-0.020	-0.020	0.000	0.000	0.000	0.000
39	B	40	ARG	1	0.827	0.879	21.275	13.065	13.065	0.000	0.000	0.000	0.000
40	B	41	HIS	0	-0.055	-0.045	21.112	0.801	0.801	0.000	0.000	0.000	0.000
41	B	42	VAL	0	0.040	0.016	25.025	0.212	0.212	0.000	0.000	0.000	0.000
42	B	43	ILE	0	-0.051	-0.032	27.992	0.362	0.362	0.000	0.000	0.000	0.000
43	B	44	CYS	0	-0.103	-0.030	25.135	0.222	0.222	0.000	0.000	0.000	0.000
44	B	45	THR	0	-0.031	-0.034	28.684	0.069	0.069	0.000	0.000	0.000	0.000
45	B	46	SER	0	-0.036	-0.036	29.021	-0.407	-0.407	0.000	0.000	0.000	0.000
46	B	47	GLU	-1	-0.862	-0.931	28.808	-9.155	-9.155	0.000	0.000	0.000	0.000
47	B	48	ASP	-1	-0.815	-0.869	29.533	-8.965	-8.965	0.000	0.000	0.000	0.000
48	B	49	MET	0	-0.064	-0.008	21.633	-0.127	-0.127	0.000	0.000	0.000	0.000
49	B	50	LEU	0	0.037	0.005	24.210	-0.445	-0.445	0.000	0.000	0.000	0.000
50	B	51	ASN	0	-0.052	-0.038	23.872	-0.879	-0.879	0.000	0.000	0.000	0.000
51	B	52	PRO	0	0.010	0.043	23.629	0.350	0.350	0.000	0.000	0.000	0.000
52	B	53	ASN	0	0.026	0.005	25.666	-0.536	-0.536	0.000	0.000	0.000	0.000
53	B	54	TYR	0	0.025	-0.026	22.692	0.506	0.506	0.000	0.000	0.000	0.000
54	B	55	GLU	-1	-0.863	-0.936	27.921	-9.580	-9.580	0.000	0.000	0.000	0.000
55	B	56	ASP	-1	-0.822	-0.881	30.263	-8.125	-8.125	0.000	0.000	0.000	0.000
56	B	57	LEU	0	0.009	-0.004	29.667	0.252	0.252	0.000	0.000	0.000	0.000
57	B	58	LEU	0	-0.025	-0.007	30.000	0.244	0.244	0.000	0.000	0.000	0.000
58	B	59	ILE	0	-0.059	-0.023	32.933	0.254	0.254	0.000	0.000	0.000	0.000
59	B	60	ARG	1	0.814	0.879	35.931	8.266	8.266	0.000	0.000	0.000	0.000
60	B	61	LYS	1	0.896	0.977	34.168	8.289	8.289	0.000	0.000	0.000	0.000
61	B	62	SER	0	0.003	-0.015	37.260	0.032	0.032	0.000	0.000	0.000	0.000
62	B	63	ASN	0	0.062	0.015	38.564	-0.322	-0.322	0.000	0.000	0.000	0.000
63	B	64	HIS	0	0.032	0.012	39.249	-0.151	-0.151	0.000	0.000	0.000	0.000
64	B	65	ASN	0	-0.068	-0.025	37.169	0.078	0.078	0.000	0.000	0.000	0.000
65	B	66	PHE	0	0.000	0.005	31.999	-0.166	-0.166	0.000	0.000	0.000	0.000
66	B	67	LEU	0	0.000	0.007	36.215	0.197	0.197	0.000	0.000	0.000	0.000
67	B	68	VAL	0	0.054	0.023	34.626	-0.264	-0.264	0.000	0.000	0.000	0.000
68	B	69	GLN	0	-0.022	-0.014	36.008	0.205	0.205	0.000	0.000	0.000	0.000
69	B	70	ALA	0	0.041	0.021	35.914	-0.293	-0.293	0.000	0.000	0.000	0.000
70	B	71	GLY	0	0.013	0.004	37.279	0.218	0.218	0.000	0.000	0.000	0.000
71	B	72	ASN	0	-0.006	-0.016	39.166	0.038	0.038	0.000	0.000	0.000	0.000
72	B	73	VAL	0	-0.007	0.018	41.606	0.184	0.184	0.000	0.000	0.000	0.000
73	B	74	GLN	0	-0.008	0.002	40.472	-0.331	-0.331	0.000	0.000	0.000	0.000
74	B	75	LEU	0	-0.017	-0.008	36.536	0.179	0.179	0.000	0.000	0.000	0.000
75	B	76	ARG	1	0.947	0.975	39.827	6.802	6.802	0.000	0.000	0.000	0.000
76	B	77	VAL	0	0.019	0.016	36.559	-0.048	-0.048	0.000	0.000	0.000	0.000
77	B	78	ILE	0	-0.041	-0.029	39.206	0.181	0.181	0.000	0.000	0.000	0.000
78	B	79	GLY	0	-0.020	-0.014	37.907	0.122	0.122	0.000	0.000	0.000	0.000
79	B	80	HIS	1	0.836	0.918	33.519	8.150	8.150	0.000	0.000	0.000	0.000
80	B	81	SER	0	0.002	0.014	31.701	0.121	0.121	0.000	0.000	0.000	0.000
81	B	82	MET	0	0.037	0.031	25.791	-0.174	-0.174	0.000	0.000	0.000	0.000
82	B	83	GLN	0	-0.008	-0.004	23.634	0.383	0.383	0.000	0.000	0.000	0.000
83	B	84	ASN	0	-0.024	0.002	20.244	-0.332	-0.332	0.000	0.000	0.000	0.000
84	B	85	CYS	0	-0.010	-0.007	19.071	0.355	0.355	0.000	0.000	0.000	0.000
85	B	86	VAL	0	-0.006	0.015	21.436	0.022	0.022	0.000	0.000	0.000	0.000
86	B	87	LEU	0	-0.058	-0.037	23.791	0.289	0.289	0.000	0.000	0.000	0.000
87	B	88	LYS	1	0.878	0.939	26.534	10.685	10.685	0.000	0.000	0.000	0.000
88	B	89	LEU	0	0.002	-0.008	29.925	0.278	0.278	0.000	0.000	0.000	0.000
89	B	90	LYS	1	0.812	0.905	33.312	8.200	8.200	0.000	0.000	0.000	0.000
90	B	91	VAL	0	-0.005	-0.013	36.062	0.146	0.146	0.000	0.000	0.000	0.000
91	B	92	ASP	-1	-0.848	-0.927	38.364	-7.171	-7.171	0.000	0.000	0.000	0.000
92	B	93	THR	0	-0.050	-0.021	40.330	0.200	0.200	0.000	0.000	0.000	0.000
93	B	94	ALA	0	0.006	-0.013	38.262	-0.218	-0.218	0.000	0.000	0.000	0.000
94	B	95	ASN	0	-0.025	-0.030	33.894	0.390	0.390	0.000	0.000	0.000	0.000
95	B	96	PRO	0	0.021	0.024	37.547	-0.091	-0.091	0.000	0.000	0.000	0.000
96	B	97	LYS	1	0.876	0.942	36.173	8.102	8.102	0.000	0.000	0.000	0.000
97	B	98	THR	0	0.013	0.011	32.671	-0.360	-0.360	0.000	0.000	0.000	0.000
98	B	99	PRO	0	-0.004	0.010	30.376	0.169	0.169	0.000	0.000	0.000	0.000
99	B	100	LYS	1	0.957	0.968	30.314	9.780	9.780	0.000	0.000	0.000	0.000
100	B	101	TYR	0	-0.034	-0.014	27.112	-0.412	-0.412	0.000	0.000	0.000	0.000
101	B	102	LYS	1	0.847	0.901	24.703	11.825	11.825	0.000	0.000	0.000	0.000
102	B	103	PHE	0	0.012	0.007	22.593	-0.194	-0.194	0.000	0.000	0.000	0.000
103	B	104	VAL	0	-0.031	-0.019	18.710	0.097	0.097	0.000	0.000	0.000	0.000
104	B	105	ARG	1	0.820	0.886	11.506	19.370	19.370	0.000	0.000	0.000	0.000
105	B	106	ILE	0	-0.009	0.003	12.710	0.194	0.194	0.000	0.000	0.000	0.000
106	B	107	GLN	0	-0.021	-0.023	9.764	-1.310	-1.310	0.000	0.000	0.000	0.000
107	B	108	PRO	0	-0.001	-0.016	5.280	1.577	1.577	0.000	0.000	0.000	0.000
108	B	109	GLY	0	0.034	0.014	7.489	-0.715	-0.715	0.000	0.000	0.000	0.000
109	B	110	GLN	0	0.024	0.020	9.135	2.268	2.268	0.000	0.000	0.000	0.000
110	B	111	THR	0	-0.014	-0.021	12.567	-0.431	-0.431	0.000	0.000	0.000	0.000
111	B	112	PHE	0	-0.015	-0.004	13.347	0.795	0.795	0.000	0.000	0.000	0.000
112	B	113	SER	0	0.011	0.012	17.906	0.003	0.003	0.000	0.000	0.000	0.000
113	B	114	VAL	0	0.031	0.023	17.557	0.060	0.060	0.000	0.000	0.000	0.000
114	B	115	LEU	0	-0.005	0.007	20.752	0.312	0.312	0.000	0.000	0.000	0.000
115	B	116	ALA	0	0.057	0.052	23.043	-0.011	-0.011	0.000	0.000	0.000	0.000
116	B	117	CYS	0	-0.068	-0.015	24.192	0.590	0.590	0.000	0.000	0.000	0.000
117	B	118	TYR	0	0.055	-0.003	24.469	-0.302	-0.302	0.000	0.000	0.000	0.000
118	B	119	ASN	0	0.001	-0.001	28.952	0.104	0.104	0.000	0.000	0.000	0.000
119	B	120	GLY	0	0.034	0.005	30.018	0.314	0.314	0.000	0.000	0.000	0.000
120	B	121	SER	0	-0.031	-0.001	31.245	0.216	0.216	0.000	0.000	0.000	0.000
121	B	122	PRO	0	-0.020	-0.035	29.007	-0.217	-0.217	0.000	0.000	0.000	0.000
122	B	123	SER	0	-0.052	-0.022	27.312	0.170	0.170	0.000	0.000	0.000	0.000
123	B	124	GLY	0	0.035	0.008	26.766	0.215	0.215	0.000	0.000	0.000	0.000
124	B	125	VAL	0	-0.020	-0.006	24.034	-0.243	-0.243	0.000	0.000	0.000	0.000
125	B	126	TYR	0	-0.029	-0.009	17.084	0.000	0.000	0.000	0.000	0.000	0.000
126	B	127	GLN	0	0.061	0.027	18.337	0.256	0.256	0.000	0.000	0.000	0.000
127	B	128	CYS	0	-0.087	-0.026	14.519	-0.261	-0.261	0.000	0.000	0.000	0.000
128	B	129	ALA	0	0.054	0.015	11.550	0.492	0.492	0.000	0.000	0.000	0.000
129	B	130	MET	0	-0.023	0.020	8.157	-0.492	-0.492	0.000	0.000	0.000	0.000
130	B	131	ARG	1	0.790	0.869	5.955	30.611	30.611	0.000	0.000	0.000	0.000
131	B	132	PRO	0	0.010	0.008	2.182	0.317	0.772	2.357	-0.784	-2.028	-0.003
132	B	133	ASN	0	-0.006	0.016	2.896	-3.461	-0.030	1.019	-1.428	-3.022	-0.008
133	B	134	PHE	0	-0.040	-0.031	3.498	4.760	5.155	0.045	0.046	-0.486	0.000
134	B	135	THR	0	-0.040	-0.026	6.881	3.996	3.996	0.000	0.000	0.000	0.000
135	B	136	ILE	0	0.004	0.000	8.930	-1.177	-1.177	0.000	0.000	0.000	0.000
136	B	137	LYS	1	0.988	0.995	11.648	20.805	20.805	0.000	0.000	0.000	0.000
137	B	138	GLY	0	-0.048	-0.035	12.925	0.785	0.785	0.000	0.000	0.000	0.000
138	B	139	SER	0	0.006	-0.001	16.536	0.036	0.036	0.000	0.000	0.000	0.000
139	B	140	PHE	0	0.129	0.051	19.229	0.162	0.162	0.000	0.000	0.000	0.000
140	B	141	LEU	0	-0.048	0.003	21.896	0.490	0.490	0.000	0.000	0.000	0.000
141	B	142	ASN	0	-0.045	0.006	19.649	0.072	0.072	0.000	0.000	0.000	0.000
142	B	143	GLY	0	0.039	0.006	21.029	-0.394	-0.394	0.000	0.000	0.000	0.000
143	B	144	SER	0	-0.020	0.009	21.615	-0.280	-0.280	0.000	0.000	0.000	0.000
144	B	145	CYS	0	-0.023	-0.008	20.984	-0.091	-0.091	0.000	0.000	0.000	0.000
145	B	146	GLY	0	0.047	0.014	22.283	0.610	0.610	0.000	0.000	0.000	0.000
146	B	147	SER	0	-0.066	-0.021	21.497	0.370	0.370	0.000	0.000	0.000	0.000
147	B	148	VAL	0	0.010	0.008	21.213	-0.608	-0.608	0.000	0.000	0.000	0.000
148	B	149	GLY	0	-0.010	-0.025	18.756	0.002	0.002	0.000	0.000	0.000	0.000
149	B	150	PHE	0	-0.051	-0.045	19.834	0.265	0.265	0.000	0.000	0.000	0.000
150	B	151	ASN	0	0.063	0.019	17.819	-0.195	-0.195	0.000	0.000	0.000	0.000
151	B	152	ILE	0	-0.051	-0.013	22.042	0.430	0.430	0.000	0.000	0.000	0.000
152	B	153	ASP	-1	-0.793	-0.865	24.653	-12.095	-12.095	0.000	0.000	0.000	0.000
153	B	154	TYR	0	0.018	-0.017	26.735	0.231	0.231	0.000	0.000	0.000	0.000
154	B	155	ASP	-1	-0.891	-0.944	30.510	-8.829	-8.829	0.000	0.000	0.000	0.000
155	B	156	CYS	0	-0.012	0.026	27.071	0.197	0.197	0.000	0.000	0.000	0.000
156	B	157	VAL	0	0.001	0.000	25.410	-0.317	-0.317	0.000	0.000	0.000	0.000
157	B	158	SER	0	-0.039	-0.042	21.922	0.196	0.196	0.000	0.000	0.000	0.000
158	B	159	PHE	0	0.039	0.014	21.710	-0.572	-0.572	0.000	0.000	0.000	0.000
159	B	160	CYS	0	0.007	0.008	16.689	0.125	0.125	0.000	0.000	0.000	0.000
160	B	161	TYR	0	-0.032	-0.010	13.817	-1.058	-1.058	0.000	0.000	0.000	0.000
161	B	162	MET	0	0.002	0.024	17.571	0.953	0.953	0.000	0.000	0.000	0.000
162	B	163	HIS	0	0.028	0.015	17.804	-0.444	-0.444	0.000	0.000	0.000	0.000
163	B	164	HIS	0	0.028	0.006	17.254	0.778	0.778	0.000	0.000	0.000	0.000
164	B	165	MET	0	0.000	0.018	15.197	0.685	0.685	0.000	0.000	0.000	0.000
165	B	166	GLU	-1	-0.834	-0.935	16.058	-16.565	-16.565	0.000	0.000	0.000	0.000
166	B	167	LEU	0	-0.049	-0.031	10.653	0.371	0.371	0.000	0.000	0.000	0.000
167	B	168	PRO	0	0.028	-0.002	14.081	0.254	0.254	0.000	0.000	0.000	0.000
168	B	169	THR	0	-0.058	-0.031	11.367	0.462	0.462	0.000	0.000	0.000	0.000
169	B	170	GLY	0	-0.001	0.012	13.528	-0.796	-0.796	0.000	0.000	0.000	0.000
170	B	171	VAL	0	-0.022	-0.007	9.922	-0.438	-0.438	0.000	0.000	0.000	0.000
171	B	172	HIS	0	0.093	0.077	13.248	0.436	0.436	0.000	0.000	0.000	0.000
172	B	173	ALA	0	0.018	0.013	11.308	-1.543	-1.543	0.000	0.000	0.000	0.000
173	B	174	GLY	0	0.048	0.000	13.083	1.401	1.401	0.000	0.000	0.000	0.000
174	B	175	THR	0	-0.027	0.002	14.109	-0.951	-0.951	0.000	0.000	0.000	0.000
175	B	176	ASP	-1	-0.715	-0.842	16.249	-15.857	-15.857	0.000	0.000	0.000	0.000
176	B	177	LEU	0	-0.030	-0.022	17.562	0.399	0.399	0.000	0.000	0.000	0.000
177	B	178	GLU	-1	-0.841	-0.879	20.127	-11.674	-11.674	0.000	0.000	0.000	0.000
178	B	179	GLY	0	-0.029	-0.006	20.169	0.263	0.263	0.000	0.000	0.000	0.000
179	B	180	ASN	0	0.015	-0.013	15.936	-0.022	-0.022	0.000	0.000	0.000	0.000
180	B	181	PHE	0	0.054	0.011	13.059	-0.177	-0.177	0.000	0.000	0.000	0.000
181	B	182	TYR	0	-0.051	-0.013	9.944	-0.585	-0.585	0.000	0.000	0.000	0.000
182	B	183	GLY	0	0.075	0.027	7.793	-0.676	-0.676	0.000	0.000	0.000	0.000
183	B	184	PRO	0	-0.061	-0.020	6.882	2.071	2.071	0.000	0.000	0.000	0.000
184	B	185	PHE	0	-0.022	-0.011	7.338	0.349	0.349	0.000	0.000	0.000	0.000
185	B	186	VAL	0	0.033	0.012	12.320	0.648	0.648	0.000	0.000	0.000	0.000
186	B	187	ASP	-1	-0.737	-0.785	16.093	-13.431	-13.431	0.000	0.000	0.000	0.000
187	B	188	ARG	1	0.870	0.928	18.395	14.176	14.176	0.000	0.000	0.000	0.000
188	B	189	GLN	0	0.043	0.021	18.872	-0.902	-0.902	0.000	0.000	0.000	0.000
189	B	190	THR	0	-0.022	-0.024	16.896	0.311	0.311	0.000	0.000	0.000	0.000
190	B	191	ALA	0	-0.008	0.002	16.645	-0.406	-0.406	0.000	0.000	0.000	0.000
191	B	192	GLN	0	0.023	0.017	12.642	-1.289	-1.289	0.000	0.000	0.000	0.000
192	B	193	ALA	0	0.009	-0.004	10.594	0.570	0.570	0.000	0.000	0.000	0.000
193	B	194	ALA	0	0.018	0.016	6.936	-0.788	-0.788	0.000	0.000	0.000	0.000
194	B	195	GLY	0	0.020	0.020	3.788	0.809	0.944	0.000	-0.019	-0.116	0.000
195	B	196	THR	0	-0.022	-0.033	3.712	1.890	2.387	0.002	-0.058	-0.441	0.000
196	B	197	ASP	-1	-0.803	-0.885	2.471	-60.166	-58.262	1.553	-1.242	-2.215	-0.016
197	B	198	THR	0	-0.062	-0.047	2.343	-2.711	0.536	6.966	-3.345	-6.869	-0.018
198	B	199	THR	0	-0.014	-0.002	4.042	4.394	4.635	0.001	-0.028	-0.214	0.000
199	B	200	ILE	0	-0.009	0.014	5.650	-5.445	-5.445	0.000	0.000	0.000	0.000
200	B	201	THR	0	0.030	-0.025	6.149	4.879	4.879	0.000	0.000	0.000	0.000
201	B	202	VAL	0	0.007	-0.008	8.596	3.075	3.075	0.000	0.000	0.000	0.000
202	B	203	ASN	0	-0.015	-0.021	10.996	2.445	2.445	0.000	0.000	0.000	0.000
203	B	204	VAL	0	0.013	0.033	10.880	1.841	1.841	0.000	0.000	0.000	0.000
204	B	205	LEU	0	0.007	0.007	12.391	1.641	1.641	0.000	0.000	0.000	0.000
205	B	206	ALA	0	0.021	0.024	15.005	1.382	1.382	0.000	0.000	0.000	0.000
206	B	207	TRP	0	0.005	0.000	16.254	0.941	0.941	0.000	0.000	0.000	0.000
207	B	208	LEU	0	-0.010	-0.012	15.332	0.820	0.820	0.000	0.000	0.000	0.000
208	B	209	TYR	0	-0.028	-0.052	18.098	0.545	0.545	0.000	0.000	0.000	0.000
209	B	210	ALA	0	0.029	0.015	20.658	0.753	0.753	0.000	0.000	0.000	0.000
210	B	211	ALA	0	-0.022	-0.009	21.780	0.631	0.631	0.000	0.000	0.000	0.000
211	B	212	VAL	0	-0.017	-0.001	22.554	0.654	0.654	0.000	0.000	0.000	0.000
212	B	213	ILE	0	-0.032	-0.004	24.320	0.543	0.543	0.000	0.000	0.000	0.000
213	B	214	ASN	0	-0.019	-0.007	26.636	0.507	0.507	0.000	0.000	0.000	0.000
214	B	215	GLY	0	-0.050	-0.027	28.138	0.288	0.288	0.000	0.000	0.000	0.000
215	B	216	ASP	-1	-0.882	-0.940	25.042	-11.686	-11.686	0.000	0.000	0.000	0.000
216	B	217	ARG	1	0.949	0.942	24.566	10.217	10.217	0.000	0.000	0.000	0.000
217	B	218	TRP	0	-0.056	-0.042	20.669	0.121	0.121	0.000	0.000	0.000	0.000
218	B	219	PHE	0	-0.003	-0.006	19.859	-0.016	-0.016	0.000	0.000	0.000	0.000
219	B	220	LEU	0	-0.004	0.016	21.021	-0.396	-0.396	0.000	0.000	0.000	0.000
220	B	221	ASN	0	-0.026	-0.025	19.223	0.551	0.551	0.000	0.000	0.000	0.000
221	B	222	ARG	1	0.949	0.973	23.312	10.118	10.118	0.000	0.000	0.000	0.000
222	B	223	PHE	0	-0.027	-0.006	20.827	0.408	0.408	0.000	0.000	0.000	0.000
223	B	224	THR	0	0.043	0.019	19.904	-0.159	-0.159	0.000	0.000	0.000	0.000
224	B	225	THR	0	-0.029	-0.005	14.612	0.062	0.062	0.000	0.000	0.000	0.000
225	B	226	THR	0	0.002	-0.030	16.071	-0.360	-0.360	0.000	0.000	0.000	0.000
226	B	227	LEU	0	0.070	0.022	12.352	-0.486	-0.486	0.000	0.000	0.000	0.000
227	B	228	ASN	0	0.017	0.003	11.568	-2.700	-2.700	0.000	0.000	0.000	0.000
228	B	229	ASP	-1	-0.808	-0.875	11.186	-17.815	-17.815	0.000	0.000	0.000	0.000
229	B	230	PHE	0	-0.033	-0.019	9.962	-0.457	-0.457	0.000	0.000	0.000	0.000
230	B	231	ASN	0	0.039	0.018	7.521	-2.259	-2.259	0.000	0.000	0.000	0.000
231	B	232	LEU	0	-0.030	-0.021	6.634	-2.555	-2.555	0.000	0.000	0.000	0.000
232	B	233	VAL	0	-0.041	-0.015	7.406	-0.625	-0.625	0.000	0.000	0.000	0.000
233	B	234	ALA	0	0.015	-0.005	6.021	-0.797	-0.797	0.000	0.000	0.000	0.000
234	B	235	MET	0	0.014	0.012	2.443	-4.955	-2.244	2.019	-1.313	-3.418	0.012
235	B	236	LYS	1	0.920	0.989	2.751	16.566	18.110	0.379	-0.520	-1.404	-0.014
236	B	237	TYR	0	-0.041	-0.038	5.319	2.242	2.321	-0.001	-0.004	-0.075	0.000
237	B	238	ASN	0	-0.019	-0.003	2.587	-2.729	-1.572	0.439	-0.476	-1.121	0.000
238	B	239	TYR	0	-0.004	-0.011	3.108	-0.571	0.331	0.112	-0.191	-0.823	-0.004
239	B	240	GLU	-1	-0.788	-0.877	1.837	-141.299	-139.103	22.216	-11.172	-13.240	-0.138
240	B	241	PRO	0	-0.031	-0.003	2.207	8.140	8.577	3.083	-0.525	-2.995	0.004
241	B	242	LEU	0	-0.007	0.009	5.304	-0.370	-0.321	-0.001	-0.003	-0.045	0.000
242	B	243	THR	0	-0.014	-0.042	8.127	0.791	0.791	0.000	0.000	0.000	0.000
243	B	244	GLN	0	0.004	-0.025	10.433	0.562	0.562	0.000	0.000	0.000	0.000
244	B	245	ASP	-1	-0.799	-0.872	12.445	-21.253	-21.253	0.000	0.000	0.000	0.000
245	B	246	HIS	0	0.012	0.001	7.668	1.260	1.260	0.000	0.000	0.000	0.000
246	B	247	VAL	0	-0.030	-0.015	13.327	0.922	0.922	0.000	0.000	0.000	0.000
247	B	248	ASP	-1	-0.845	-0.912	15.857	-15.042	-15.042	0.000	0.000	0.000	0.000
248	B	249	ILE	0	-0.061	-0.029	14.505	0.793	0.793	0.000	0.000	0.000	0.000
249	B	250	LEU	0	-0.043	-0.022	14.337	0.649	0.649	0.000	0.000	0.000	0.000
250	B	251	GLY	0	0.030	0.023	18.536	0.641	0.641	0.000	0.000	0.000	0.000
251	B	252	PRO	0	-0.009	-0.020	21.741	0.556	0.556	0.000	0.000	0.000	0.000
252	B	253	LEU	0	0.032	0.023	19.523	0.439	0.439	0.000	0.000	0.000	0.000
253	B	254	SER	0	-0.048	-0.006	21.249	0.436	0.436	0.000	0.000	0.000	0.000
254	B	255	ALA	0	-0.014	-0.017	23.095	0.461	0.461	0.000	0.000	0.000	0.000
255	B	256	GLN	0	-0.037	-0.012	26.158	0.213	0.213	0.000	0.000	0.000	0.000
256	B	257	THR	0	-0.004	-0.022	24.185	0.280	0.280	0.000	0.000	0.000	0.000
257	B	258	GLY	0	-0.005	0.008	26.782	0.286	0.286	0.000	0.000	0.000	0.000
258	B	259	ILE	0	-0.002	0.015	21.224	0.094	0.094	0.000	0.000	0.000	0.000
259	B	260	ALA	0	0.042	0.043	21.926	-0.460	-0.460	0.000	0.000	0.000	0.000
260	B	261	VAL	0	0.079	0.040	15.703	-0.243	-0.243	0.000	0.000	0.000	0.000
261	B	262	LEU	0	0.007	-0.007	15.505	-0.730	-0.730	0.000	0.000	0.000	0.000
262	B	263	ASP	-1	-0.886	-0.932	17.654	-12.902	-12.902	0.000	0.000	0.000	0.000
263	B	264	MET	0	0.070	0.037	16.644	-0.107	-0.107	0.000	0.000	0.000	0.000
264	B	265	CYS	0	-0.071	-0.034	13.506	-0.965	-0.965	0.000	0.000	0.000	0.000
265	B	266	ALA	0	-0.017	-0.005	14.133	-0.747	-0.747	0.000	0.000	0.000	0.000
266	B	267	SER	0	0.018	0.017	16.616	0.334	0.334	0.000	0.000	0.000	0.000
267	B	268	LEU	0	0.012	-0.003	10.751	-0.071	-0.071	0.000	0.000	0.000	0.000
268	B	269	LYS	1	0.859	0.929	12.011	17.144	17.144	0.000	0.000	0.000	0.000
269	B	270	GLU	-1	-0.901	-0.943	13.198	-13.481	-13.481	0.000	0.000	0.000	0.000
270	B	271	LEU	0	-0.001	-0.005	14.800	0.211	0.211	0.000	0.000	0.000	0.000
271	B	272	LEU	0	-0.059	-0.013	8.457	-0.154	-0.154	0.000	0.000	0.000	0.000
272	B	273	GLN	0	-0.072	-0.036	12.413	-0.349	-0.349	0.000	0.000	0.000	0.000
273	B	274	ASN	0	0.015	0.016	14.393	0.349	0.349	0.000	0.000	0.000	0.000
274	B	275	GLY	0	-0.006	0.018	16.000	0.655	0.655	0.000	0.000	0.000	0.000
275	B	276	MET	0	0.005	-0.007	17.182	0.422	0.422	0.000	0.000	0.000	0.000
276	B	277	ASN	0	-0.037	-0.021	19.845	0.609	0.609	0.000	0.000	0.000	0.000
277	B	278	GLY	0	0.010	0.007	22.766	0.441	0.441	0.000	0.000	0.000	0.000
278	B	279	ARG	1	0.891	0.974	23.482	11.121	11.121	0.000	0.000	0.000	0.000
279	B	280	THR	0	-0.015	-0.020	22.423	-0.398	-0.398	0.000	0.000	0.000	0.000
280	B	281	ILE	0	0.032	0.026	18.554	0.257	0.257	0.000	0.000	0.000	0.000
281	B	282	LEU	0	0.008	0.003	21.938	-0.289	-0.289	0.000	0.000	0.000	0.000
282	B	283	GLY	0	-0.049	-0.014	24.422	0.025	0.025	0.000	0.000	0.000	0.000
283	B	284	SER	0	-0.033	-0.014	19.482	0.260	0.260	0.000	0.000	0.000	0.000
284	B	285	ALA	0	0.013	-0.010	21.103	-0.014	-0.014	0.000	0.000	0.000	0.000
285	B	286	LEU	0	-0.040	-0.024	15.949	-0.379	-0.379	0.000	0.000	0.000	0.000
286	B	287	LEU	0	0.002	0.011	12.744	0.567	0.567	0.000	0.000	0.000	0.000
287	B	288	GLU	-1	-0.773	-0.872	14.331	-19.842	-19.842	0.000	0.000	0.000	0.000
288	B	289	ASP	-1	-0.742	-0.817	9.822	-29.459	-29.459	0.000	0.000	0.000	0.000
289	B	290	GLU	-1	-0.805	-0.893	11.775	-22.620	-22.620	0.000	0.000	0.000	0.000
290	B	291	PHE	0	0.001	-0.009	14.026	1.354	1.354	0.000	0.000	0.000	0.000
291	B	292	THR	0	-0.035	-0.023	13.759	-0.335	-0.335	0.000	0.000	0.000	0.000
292	B	293	PRO	0	0.064	0.003	14.791	0.994	0.994	0.000	0.000	0.000	0.000
293	B	294	PHE	0	0.023	0.007	18.042	0.856	0.856	0.000	0.000	0.000	0.000
294	B	295	ASP	-1	-0.739	-0.806	17.505	-15.820	-15.820	0.000	0.000	0.000	0.000
295	B	296	VAL	0	-0.008	0.005	19.558	0.631	0.631	0.000	0.000	0.000	0.000
296	B	297	VAL	0	-0.023	-0.013	21.964	0.592	0.592	0.000	0.000	0.000	0.000
297	B	298	ARG	1	0.809	0.915	20.674	14.243	14.243	0.000	0.000	0.000	0.000
298	B	299	GLN	0	-0.120	-0.051	24.424	0.434	0.434	0.000	0.000	0.000	0.000
299	B	300	CYS	-1	-0.942	-0.958	25.402	-10.930	-10.930	0.000	0.000	0.000	0.000
300	B	503	HOH	0	-0.020	-0.021	18.276	-0.253	-0.253	0.000	0.000	0.000	0.000
301	B	505	HOH	0	0.009	-0.002	21.797	-0.157	-0.157	0.000	0.000	0.000	0.000
302	B	506	HOH	0	0.022	0.015	27.024	0.049	0.049	0.000	0.000	0.000	0.000
303	B	508	HOH	0	-0.020	-0.031	24.891	-0.152	-0.152	0.000	0.000	0.000	0.000
304	B	509	HOH	0	-0.051	-0.050	13.030	0.205	0.205	0.000	0.000	0.000	0.000
305	B	511	HOH	0	-0.029	-0.023	18.301	0.281	0.281	0.000	0.000	0.000	0.000
306	B	512	HOH	0	-0.062	-0.062	33.046	0.075	0.075	0.000	0.000	0.000	0.000
307	B	513	HOH	0	-0.010	-0.045	15.059	-0.029	-0.029	0.000	0.000	0.000	0.000
308	B	515	HOH	0	-0.036	-0.038	11.414	0.099	0.099	0.000	0.000	0.000	0.000
309	B	516	HOH	0	-0.034	-0.038	21.189	-0.105	-0.105	0.000	0.000	0.000	0.000
310	B	517	HOH	0	-0.050	-0.033	12.613	0.244	0.244	0.000	0.000	0.000	0.000
311	B	518	HOH	0	0.036	0.025	40.667	-0.069	-0.069	0.000	0.000	0.000	0.000
312	B	519	HOH	0	-0.013	-0.020	17.787	0.158	0.158	0.000	0.000	0.000	0.000
313	B	520	HOH	0	-0.051	-0.043	11.960	0.167	0.167	0.000	0.000	0.000	0.000
314	B	521	HOH	0	0.008	-0.003	19.567	-0.205	-0.205	0.000	0.000	0.000	0.000
315	B	522	HOH	0	-0.041	-0.032	17.319	0.089	0.089	0.000	0.000	0.000	0.000
316	B	523	HOH	0	-0.009	-0.005	31.587	-0.096	-0.096	0.000	0.000	0.000	0.000
317	B	524	HOH	0	-0.002	-0.032	18.368	-0.105	-0.105	0.000	0.000	0.000	0.000
318	B	525	HOH	0	-0.003	-0.001	15.921	-0.121	-0.121	0.000	0.000	0.000	0.000
319	B	527	HOH	0	-0.026	-0.021	37.885	0.092	0.092	0.000	0.000	0.000	0.000
320	B	528	HOH	0	0.025	0.017	38.296	-0.021	-0.021	0.000	0.000	0.000	0.000
321	B	529	HOH	0	-0.025	-0.021	2.561	2.168	3.373	0.807	-0.935	-1.077	-0.008
322	B	530	HOH	0	-0.018	-0.015	36.231	-0.015	-0.015	0.000	0.000	0.000	0.000
323	B	531	HOH	0	-0.040	-0.042	21.064	0.227	0.227	0.000	0.000	0.000	0.000
324	B	532	HOH	0	-0.001	0.005	27.925	0.029	0.029	0.000	0.000	0.000	0.000
325	B	533	HOH	0	0.022	0.012	19.177	-0.174	-0.174	0.000	0.000	0.000	0.000
326	B	534	HOH	0	0.032	0.020	31.105	0.058	0.058	0.000	0.000	0.000	0.000
327	B	535	HOH	0	-0.061	-0.040	24.046	0.208	0.208	0.000	0.000	0.000	0.000
328	B	536	HOH	0	-0.015	-0.007	14.655	-0.523	-0.523	0.000	0.000	0.000	0.000
329	B	538	HOH	0	-0.055	-0.043	31.545	0.014	0.014	0.000	0.000	0.000	0.000
330	B	539	HOH	0	0.008	0.002	7.501	0.704	0.704	0.000	0.000	0.000	0.000
331	B	540	HOH	0	0.010	0.012	36.243	0.073	0.073	0.000	0.000	0.000	0.000
332	B	541	HOH	0	0.059	0.023	24.050	-0.078	-0.078	0.000	0.000	0.000	0.000
333	B	542	HOH	0	-0.015	-0.016	6.008	-2.096	-2.096	0.000	0.000	0.000	0.000
334	B	543	HOH	0	-0.003	-0.018	38.439	0.001	0.001	0.000	0.000	0.000	0.000
335	B	544	HOH	0	0.013	0.011	7.098	0.270	0.270	0.000	0.000	0.000	0.000
336	B	545	HOH	0	0.015	0.004	4.865	-1.361	-1.339	0.000	-0.001	-0.021	0.000
337	B	546	HOH	0	0.025	0.018	6.584	0.527	0.527	0.000	0.000	0.000	0.000
338	B	547	HOH	0	-0.024	-0.020	16.375	-0.446	-0.446	0.000	0.000	0.000	0.000
339	B	549	HOH	0	0.024	0.012	18.549	-0.089	-0.089	0.000	0.000	0.000	0.000
340	B	552	HOH	0	-0.027	-0.024	23.688	0.005	0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #341(B:402:R9V )