FMO DATABASE

FMODB ID: JM9K9

Calculation Name: 5RFD-A-Xray108

Preferred Name:

Target Type:

Ligand Name: 2-[(methylsulfonyl)methyl]-1h-benzimidazole

ligand 3-letter code: T6J

PDB ID: 5RFD

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

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 the main chain for receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	332
LigandResidueName	T6J
LigandFragmentNumber	332
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4417401.979049
FMO2-HF: Nuclear repulsion	4293209.360225
FMO2-HF: Total energy	-124192.618824
FMO2-MP2: Total energy	-124541.33632

3D Structure

Snapshot

Ligand structure

T6J

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.
-22.062	-8.323	10.501	-7.410	-16.832	0.028

Interactive mode: IFIE and PIEDA for fragment #332(A:404:T6J )

Summations of interaction energy for fragment #332(A:404:T6J )

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.
-22.062	-8.323	10.501	-7.41	-16.832	-0.028

Interaction energy analysis for fragmet #332(A:404:T6J )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.007

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	0.006	0.002	36.057	0.006	0.006	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.070	-0.029	36.226	-0.003	-0.003	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.006	-0.006	32.440	-0.008	-0.008	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.950	0.960	31.290	0.185	0.185	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.892	0.950	29.471	0.178	0.178	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.018	0.008	25.287	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.034	0.027	22.484	0.001	0.001	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.007	-0.016	18.602	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.015	0.000	17.657	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.022	-0.022	16.675	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.045	0.040	14.551	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.843	0.910	10.177	1.049	1.049	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.043	0.025	10.116	-0.171	-0.171	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.830	-0.901	12.348	-0.534	-0.534	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.052	-0.012	9.764	0.051	0.051	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.051	-0.022	8.499	-0.246	-0.246	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.040	0.027	9.918	0.059	0.059	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	-0.005	11.936	0.029	0.029	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.034	-0.021	14.769	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.013	-0.018	15.786	0.039	0.039	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.016	0.000	18.473	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.033	-0.003	20.758	0.039	0.039	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.010	0.003	22.704	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.003	-0.013	26.222	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.031	0.006	24.709	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.001	0.005	22.487	0.017	0.017	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.033	-0.011	20.158	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.068	-0.039	18.016	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.048	0.021	15.278	0.027	0.027	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.016	-0.010	10.966	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.005	-0.006	6.576	-0.103	-0.103	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.023	-0.014	5.948	-0.167	-0.167	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.760	-0.880	2.597	-9.455	-5.637	1.434	-1.910	-3.343	-0.019
34	A	34	ASP	-1	-0.861	-0.906	2.624	-3.245	-0.582	1.592	-1.353	-2.903	-0.019
35	A	35	VAL	0	0.009	0.007	4.141	0.827	0.980	0.003	-0.006	-0.151	0.000
36	A	36	VAL	0	0.000	-0.005	7.179	-0.147	-0.147	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.009	0.009	8.761	0.241	0.241	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.011	-0.006	13.384	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.038	0.024	16.989	0.018	0.018	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.863	0.917	20.277	0.053	0.053	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.047	-0.051	21.077	0.034	0.034	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.022	0.011	19.475	0.011	0.011	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.059	-0.044	21.596	0.022	0.022	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.092	-0.030	24.064	0.018	0.018	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.001	-0.010	27.652	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.020	-0.044	30.672	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.825	-0.901	32.976	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.810	-0.897	30.179	0.034	0.034	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.002	0.007	28.461	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.002	0.026	31.962	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.092	-0.067	34.306	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.025	0.045	28.876	0.009	0.009	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.018	-0.018	29.394	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.039	-0.029	24.294	0.013	0.013	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.791	-0.880	23.502	0.102	0.102	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.861	-0.928	25.534	0.106	0.106	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.066	-0.047	26.501	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.003	-0.003	19.271	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.009	0.008	22.822	0.025	0.025	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.863	0.940	24.849	-0.118	-0.118	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.864	0.955	21.277	-0.095	-0.095	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.016	0.007	20.046	0.029	0.029	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.058	0.033	14.465	-0.102	-0.102	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.041	0.040	16.871	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.041	-0.027	19.066	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.006	0.006	16.416	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.003	0.010	16.880	0.048	0.048	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.028	0.031	12.573	-0.067	-0.067	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.037	-0.016	15.640	0.100	0.100	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.075	0.037	12.124	-0.078	-0.078	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.032	0.018	14.204	0.016	0.016	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.024	-0.021	16.418	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.022	0.000	13.150	0.038	0.038	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.024	0.026	15.556	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.013	0.009	9.907	0.075	0.075	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.923	0.964	11.664	-1.081	-1.081	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.020	0.015	10.978	0.188	0.188	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.065	-0.047	7.329	0.018	0.018	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.014	-0.006	11.493	0.073	0.073	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.035	-0.020	11.936	-0.122	-0.122	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.003	0.013	12.897	0.026	0.026	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.005	0.015	15.281	-0.063	-0.063	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.022	0.020	14.640	0.018	0.018	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.040	-0.019	17.729	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.026	0.003	21.214	0.028	0.028	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.013	0.016	16.049	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.021	-0.010	16.012	0.046	0.046	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.878	0.940	10.787	0.049	0.049	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.013	-0.008	11.562	0.136	0.136	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.850	0.926	3.945	-1.669	-1.553	0.000	-0.014	-0.102	0.000
91	A	91	VAL	0	0.002	-0.013	6.772	0.176	0.176	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.877	-0.939	6.309	1.896	1.896	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.044	-0.023	5.751	1.096	1.096	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.029	0.007	2.309	-4.494	-2.382	4.585	-1.891	-4.805	0.015
95	A	95	ASN	0	-0.003	-0.008	3.957	-0.978	-0.164	0.006	-0.148	-0.671	0.000
96	A	96	PRO	0	-0.005	-0.001	2.371	-3.487	-1.559	1.780	-1.187	-2.522	-0.004
97	A	97	LYS	1	0.852	0.921	3.397	-0.523	-0.103	0.009	0.042	-0.470	-0.002
98	A	98	THR	0	-0.022	-0.001	2.254	-0.473	0.913	1.091	-0.842	-1.636	0.002
99	A	99	PRO	0	-0.048	-0.010	3.932	-0.633	-0.304	0.001	-0.101	-0.229	-0.001
100	A	100	LYS	1	0.894	0.914	6.361	0.699	0.699	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.055	-0.048	5.240	0.489	0.489	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.952	0.972	9.740	0.633	0.633	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.017	0.018	10.981	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.006	-0.003	14.559	0.047	0.047	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.835	0.905	18.166	0.183	0.183	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.050	-0.025	21.483	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.053	0.017	23.830	0.026	0.026	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	0.006	27.628	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.002	-0.011	30.224	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.055	-0.025	25.573	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.019	-0.035	26.388	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.011	-0.004	21.353	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.018	0.021	20.048	0.025	0.025	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.010	0.005	20.325	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.009	0.019	16.078	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.048	0.045	19.733	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.031	0.010	18.563	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.052	0.022	21.107	0.027	0.027	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.002	0.004	21.944	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.038	0.016	17.761	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.072	-0.022	17.041	-0.049	-0.049	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.010	-0.019	16.889	0.021	0.021	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.095	-0.050	19.725	0.027	0.027	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.026	0.000	22.660	0.013	0.013	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.016	-0.006	20.517	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	-0.002	22.929	0.021	0.021	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.007	0.012	24.151	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.017	0.006	25.416	0.019	0.019	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.023	0.010	26.961	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.029	25.421	0.014	0.014	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.724	0.808	28.478	0.154	0.154	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.028	0.007	31.946	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.029	0.020	34.380	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.003	-0.020	28.888	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.032	-0.017	29.923	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.011	-0.009	25.520	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.877	0.938	29.768	0.148	0.148	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.014	0.003	28.382	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.035	-0.028	27.921	0.020	0.020	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.021	-0.015	23.551	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.059	0.048	28.160	0.015	0.015	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.058	0.021	28.162	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.047	0.020	25.929	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.023	-0.019	23.683	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.029	0.003	22.800	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.058	0.010	19.491	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.047	-0.021	18.028	-0.055	-0.055	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.022	-0.025	14.871	0.018	0.018	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.019	-0.019	18.332	0.012	0.012	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.032	-0.034	15.866	-0.050	-0.050	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.007	-0.011	17.461	0.065	0.065	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.052	-0.021	14.625	-0.082	-0.082	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.930	-0.951	16.373	-0.409	-0.409	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.060	0.027	15.879	-0.074	-0.074	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.865	-0.917	12.182	-0.931	-0.931	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.021	-0.006	11.291	-0.198	-0.198	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.002	-0.002	11.133	0.118	0.118	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.022	-0.007	12.353	-0.072	-0.072	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.054	0.011	10.018	0.073	0.073	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.004	0.016	15.263	0.020	0.020	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.007	0.022	18.518	0.049	0.049	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.019	0.037	15.687	-0.035	-0.035	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.038	0.017	19.909	0.026	0.026	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.001	0.006	21.274	0.029	0.029	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.001	0.015	25.249	0.019	0.019	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.862	-0.915	28.984	-0.128	-0.128	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.027	-0.005	31.887	0.012	0.012	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.022	0.000	34.998	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.041	-0.022	38.017	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.018	0.018	35.548	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.030	0.001	33.427	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.043	-0.040	28.387	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.050	0.021	28.480	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.029	0.003	24.396	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.038	-0.010	20.265	0.019	0.019	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.726	-0.844	19.469	-0.270	-0.270	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.020	-0.022	13.990	0.022	0.022	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.965	-0.970	15.504	-0.279	-0.279	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.001	-0.002	17.429	0.054	0.054	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.019	-0.016	19.789	0.062	0.062	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.049	0.005	23.009	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.063	-0.023	21.439	0.009	0.009	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.039	0.007	27.163	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.035	-0.016	30.367	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.049	-0.007	30.091	0.010	0.010	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.036	0.020	29.097	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.712	-0.790	25.022	-0.063	-0.063	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.882	0.948	28.449	0.025	0.025	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.004	-0.003	31.774	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.007	-0.020	34.526	0.009	0.009	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.013	-0.004	37.156	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.010	0.007	32.131	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.009	0.011	37.451	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.024	0.021	36.186	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.000	0.001	37.580	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.003	-0.006	39.201	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.816	-0.883	36.391	-0.131	-0.131	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.026	-0.041	38.624	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.013	-0.007	37.749	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.005	32.676	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.010	-0.028	36.613	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.019	0.006	34.316	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.015	-0.020	31.445	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.010	0.028	35.298	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.011	-0.009	38.587	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.020	34.506	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.007	-0.001	35.926	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.021	0.012	37.185	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.013	-0.035	38.233	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	0.014	35.826	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	-0.004	37.568	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.003	0.014	40.710	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.002	0.004	36.865	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.059	-0.037	36.399	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.031	-0.012	40.453	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.822	-0.900	42.968	-0.111	-0.111	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.851	0.896	43.797	0.115	0.115	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.035	-0.018	47.248	0.006	0.006	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.021	0.007	43.882	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.013	0.006	46.230	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.004	0.003	49.909	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.915	0.950	52.929	0.067	0.067	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.037	-0.012	53.752	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.065	0.004	51.103	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.049	-0.050	49.099	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.033	0.018	50.124	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.069	0.028	43.586	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.003	0.001	47.434	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.839	-0.889	49.823	-0.068	-0.068	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.037	0.019	43.993	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.024	-0.002	44.395	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.022	0.007	47.356	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.006	-0.004	49.361	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.024	-0.001	44.319	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.022	0.013	45.986	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.893	0.963	47.238	0.064	0.064	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.035	-0.029	46.725	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.036	-0.005	43.554	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.019	0.000	41.661	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.862	-0.892	36.862	-0.106	-0.106	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.013	0.003	40.284	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.008	0.001	39.370	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.031	-0.005	38.093	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.008	-0.029	40.324	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.858	-0.922	35.337	-0.123	-0.123	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.012	-0.004	34.953	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.019	-0.009	37.202	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.829	-0.905	37.110	-0.119	-0.119	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.062	-0.031	32.181	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.033	-0.015	34.715	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.030	37.273	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.018	-0.022	33.970	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.011	0.012	34.518	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.040	-0.022	37.922	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.023	-0.015	39.581	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.047	-0.022	35.403	0.004	0.004	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.046	-0.045	40.232	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.016	0.021	42.889	0.005	0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.025	0.003	44.497	0.006	0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.077	0.066	44.335	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.057	0.024	41.293	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.001	-0.008	44.010	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.813	-0.895	47.157	-0.084	-0.084	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.020	0.012	42.378	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.065	-0.042	44.604	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.019	0.023	46.290	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.010	-0.012	47.135	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.007	-0.002	42.760	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.857	0.932	46.711	0.071	0.071	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.845	-0.939	49.597	-0.069	-0.069	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.005	0.009	45.937	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.072	-0.025	45.379	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.089	-0.040	49.242	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.089	-0.050	52.663	0.005	0.005	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.021	0.020	50.256	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.027	-0.016	44.858	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.051	-0.018	50.070	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.015	0.013	51.207	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.846	0.930	49.669	0.081	0.081	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.001	-0.011	44.460	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.004	0.019	41.616	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.017	-0.007	37.366	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.041	-0.011	39.262	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.022	-0.018	39.475	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.023	0.001	41.570	0.004	0.004	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.046	-0.011	39.287	0.006	0.006	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.005	-0.022	41.579	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.791	-0.868	35.738	-0.155	-0.155	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.716	-0.814	35.748	-0.148	-0.148	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.785	-0.878	30.600	-0.191	-0.191	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.030	-0.008	30.387	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.036	0.022	28.016	0.012	0.012	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.053	0.000	30.876	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.009	0.011	27.005	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.733	-0.808	26.470	-0.283	-0.283	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.004	0.003	28.437	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.051	0.028	29.917	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.902	0.972	23.263	0.326	0.326	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.006	-0.023	27.828	0.007	0.007	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.078	-0.041	29.404	0.007	0.007	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.083	-0.057	29.557	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.017	0.006	28.141	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.070	-0.043	22.660	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.926	-0.957	19.651	-0.470	-0.470	0.000	0.000	0.000	0.000
305	A	525	HOH	0	-0.008	-0.028	16.805	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	565	HOH	0	-0.024	-0.038	28.170	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	569	HOH	0	-0.038	-0.043	30.320	0.002	0.002	0.000	0.000	0.000	0.000
308	A	572	HOH	0	-0.027	-0.036	15.800	0.003	0.003	0.000	0.000	0.000	0.000
309	A	576	HOH	0	-0.049	-0.036	51.289	0.001	0.001	0.000	0.000	0.000	0.000
310	A	577	HOH	0	-0.025	-0.032	16.791	0.007	0.007	0.000	0.000	0.000	0.000
311	A	585	HOH	0	-0.014	-0.007	18.608	0.027	0.027	0.000	0.000	0.000	0.000
312	A	592	HOH	0	-0.007	-0.024	19.069	0.005	0.005	0.000	0.000	0.000	0.000
313	A	598	HOH	0	-0.041	-0.040	23.504	0.003	0.003	0.000	0.000	0.000	0.000
314	A	602	HOH	0	-0.050	-0.039	23.132	0.009	0.009	0.000	0.000	0.000	0.000
315	A	606	HOH	0	-0.006	-0.005	15.885	0.045	0.045	0.000	0.000	0.000	0.000
316	A	610	HOH	0	-0.010	-0.014	35.067	0.001	0.001	0.000	0.000	0.000	0.000
317	A	614	HOH	0	-0.010	-0.009	27.063	0.006	0.006	0.000	0.000	0.000	0.000
318	A	630	HOH	0	-0.024	-0.027	19.377	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	634	HOH	0	-0.023	-0.047	35.025	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	637	HOH	0	-0.010	-0.049	26.550	0.001	0.001	0.000	0.000	0.000	0.000
321	A	641	HOH	0	-0.035	-0.031	22.825	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	642	HOH	0	-0.014	-0.024	28.259	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	654	HOH	0	-0.007	-0.014	36.946	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	655	HOH	0	-0.021	-0.018	7.882	0.067	0.067	0.000	0.000	0.000	0.000
325	A	669	HOH	0	0.003	-0.008	25.683	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	679	HOH	0	0.001	-0.005	27.872	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	682	HOH	0	-0.013	-0.012	27.941	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	712	HOH	0	0.013	-0.002	46.131	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	717	HOH	0	-0.011	-0.011	15.191	0.037	0.037	0.000	0.000	0.000	0.000
330	A	728	HOH	0	0.007	-0.002	37.726	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	826	HOH	0	0.033	0.027	44.949	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #332(A:404:T6J )