FMO DATABASE

FMODB ID: 7J75K

Calculation Name: 5RFD-A-Xray170

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: 2020-11-02

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:

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	332
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4417483.594773
FMO2-HF: Nuclear repulsion	4293291.968756
FMO2-HF: Total energy	-124191.626017
FMO2-MP2: Total energy	-124540.354008

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.
-18.884	-12.569	27.821	-10.133	-24.003	0.030

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.
-18.884	-12.569	27.821	-10.133	-24.003	-0.03

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 : -0.031 / q_NPA : 0.000

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	0.024	0.007	36.285	0.004	0.004	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.076	-0.027	36.426	-0.002	-0.002	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.006	-0.008	32.798	-0.007	-0.007	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.946	0.958	31.477	0.151	0.151	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.932	0.976	29.640	0.153	0.153	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.022	0.006	25.620	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.033	0.023	22.794	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.023	-0.025	19.002	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.002	17.801	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.013	-0.031	16.932	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.036	14.573	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.914	0.942	10.668	0.896	0.896	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.049	0.029	10.384	-0.149	-0.149	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.826	-0.896	12.609	-0.408	-0.408	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.077	-0.024	9.688	0.060	0.060	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.040	-0.023	8.903	-0.196	-0.196	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.050	0.015	10.173	0.057	0.057	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.009	-0.007	11.725	0.046	0.046	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.016	-0.014	14.867	-0.056	-0.056	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	-0.018	15.098	0.057	0.057	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.022	-0.005	17.774	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.033	-0.005	20.294	0.042	0.042	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.020	-0.001	22.241	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.005	-0.013	25.809	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.019	0.013	23.970	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.001	0.014	21.735	0.026	0.026	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.041	-0.014	19.468	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.063	-0.031	18.111	0.016	0.016	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.045	0.017	14.532	0.019	0.019	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.014	-0.008	10.989	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.016	-0.009	5.676	-0.170	-0.170	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.023	-0.013	6.001	-0.091	-0.091	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.778	-0.884	2.063	-5.928	-5.145	4.730	-1.905	-3.608	-0.009
34	A	34	ASP	-1	-0.896	-0.944	2.258	-3.318	-0.615	5.450	-2.598	-5.555	-0.040
35	A	35	VAL	0	-0.019	-0.008	3.593	1.682	1.649	0.027	0.259	-0.253	0.000
36	A	36	VAL	0	-0.001	-0.008	6.452	-0.178	-0.178	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.006	0.007	7.795	0.264	0.264	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.004	-0.011	12.546	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.041	0.026	16.182	0.014	0.014	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.839	0.896	19.603	0.018	0.018	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.070	-0.047	20.439	0.038	0.038	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.014	0.007	18.869	0.009	0.009	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.058	-0.049	21.040	0.021	0.021	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.106	-0.029	23.557	0.012	0.012	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.032	0.025	27.094	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.018	-0.069	30.105	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.848	-0.902	32.326	0.039	0.039	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.824	-0.907	29.690	0.069	0.069	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.001	0.006	27.886	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.007	0.029	31.316	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.090	-0.035	33.723	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.032	0.056	28.361	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.027	0.022	28.923	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.036	-0.032	23.800	0.014	0.014	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.844	-0.920	22.984	0.159	0.159	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.887	-0.950	25.231	0.131	0.131	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.068	-0.044	26.024	0.014	0.014	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.011	-0.010	19.061	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.004	0.018	22.634	0.030	0.030	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.861	0.936	24.783	-0.148	-0.148	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.893	0.962	20.931	-0.164	-0.164	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.024	0.003	20.008	0.027	0.027	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.074	0.048	14.838	-0.085	-0.085	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.020	0.034	16.833	0.027	0.027	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.034	-0.009	19.027	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.004	0.004	16.094	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.010	0.014	16.577	0.067	0.067	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.027	0.022	11.951	-0.075	-0.075	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.019	-0.008	15.008	0.107	0.107	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.073	0.036	11.928	-0.085	-0.085	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.034	0.017	14.009	0.017	0.017	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.021	-0.025	16.207	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.028	0.003	12.705	0.022	0.022	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.022	-0.008	15.290	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.019	0.014	9.235	0.088	0.088	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.950	0.986	11.022	-1.166	-1.166	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.020	0.012	10.478	0.286	0.286	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.067	-0.051	7.462	-0.066	-0.066	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.022	-0.010	11.583	0.039	0.039	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.031	-0.026	11.810	-0.098	-0.098	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.017	-0.005	12.704	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.029	0.044	14.870	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.018	0.016	14.234	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.046	-0.017	17.223	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.000	0.002	20.632	0.030	0.030	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.009	0.017	15.336	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.013	0.000	15.539	0.042	0.042	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.876	0.937	10.301	0.017	0.017	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.014	-0.007	11.121	0.146	0.146	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.973	1.003	5.932	-3.352	-3.352	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.005	-0.016	6.233	0.064	0.064	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.913	-0.958	6.139	2.849	2.849	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.036	-0.019	5.162	0.818	0.973	0.000	-0.006	-0.149	0.000
94	A	94	ALA	0	0.029	0.001	2.251	-3.589	-5.811	14.088	-3.854	-8.012	0.023
95	A	95	ASN	0	-0.032	-0.025	3.373	-1.133	-0.169	0.034	-0.022	-0.976	0.001
96	A	96	PRO	0	-0.012	-0.003	2.327	-4.218	-2.203	3.155	-1.731	-3.438	-0.004
97	A	97	LYS	1	0.891	0.946	3.391	-1.095	-0.749	0.035	0.295	-0.676	-0.003
98	A	98	THR	0	-0.019	-0.004	2.632	-0.320	1.076	0.302	-0.547	-1.151	0.002
99	A	99	PRO	0	-0.047	-0.005	4.357	-0.484	-0.276	0.000	-0.024	-0.185	0.000
100	A	100	LYS	1	0.910	0.943	6.489	0.645	0.645	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.048	-0.049	5.572	0.458	0.458	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.952	0.973	10.014	0.556	0.556	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.014	0.020	10.695	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.002	-0.006	15.049	0.040	0.040	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.828	0.898	18.629	0.169	0.169	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.055	-0.029	21.872	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.046	0.012	24.209	0.026	0.026	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.012	0.000	28.015	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.004	-0.009	30.547	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.042	-0.019	25.721	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.040	-0.041	26.500	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.010	-0.007	21.441	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.007	0.006	20.469	0.021	0.021	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.009	20.607	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.014	0.022	16.429	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.045	0.041	20.109	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.020	0.025	18.733	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.036	0.020	21.336	0.020	0.020	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.007	0.007	21.936	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.031	0.012	17.906	0.013	0.013	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.073	-0.026	17.066	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.015	-0.018	16.763	0.013	0.013	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.088	-0.049	19.799	0.022	0.022	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	-0.002	22.841	0.009	0.009	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.014	-0.003	20.973	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.002	0.000	23.208	0.018	0.018	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.023	0.031	24.606	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.005	0.015	25.609	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.011	-0.001	27.140	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.036	25.859	0.014	0.014	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.725	0.823	28.698	0.126	0.126	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.030	0.010	32.232	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.020	0.024	34.679	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.001	-0.021	29.414	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.034	-0.023	30.121	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.003	-0.009	25.729	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.905	0.953	29.908	0.118	0.118	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.036	0.017	28.533	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.067	-0.046	28.193	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.003	-0.015	23.760	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.054	0.046	28.428	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.057	0.014	28.317	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.044	0.019	25.496	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.021	-0.014	23.878	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.029	0.006	22.875	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.057	0.003	19.122	0.011	0.011	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.052	-0.031	18.051	-0.048	-0.048	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.023	-0.026	14.969	0.011	0.011	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.016	-0.017	18.365	0.012	0.012	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.030	-0.032	16.065	-0.048	-0.048	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.022	0.002	17.562	0.061	0.061	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.042	-0.017	15.277	-0.071	-0.071	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.933	-0.953	16.674	-0.356	-0.356	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.052	0.025	15.916	-0.048	-0.048	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.888	-0.948	12.375	-0.769	-0.769	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.064	-0.024	11.771	-0.175	-0.175	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.015	-0.013	11.532	0.106	0.106	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.017	-0.006	12.549	-0.073	-0.073	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.043	0.007	10.222	0.068	0.068	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.018	0.007	15.500	0.012	0.012	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.034	0.013	18.739	0.044	0.044	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.023	0.042	15.260	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.043	0.030	20.106	0.019	0.019	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.008	0.002	20.277	0.033	0.033	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.010	0.016	24.574	0.019	0.019	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.873	-0.928	28.384	-0.089	-0.089	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.032	-0.009	31.668	0.011	0.011	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.022	-0.002	34.637	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.039	-0.019	37.874	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.019	0.018	35.599	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.029	0.004	33.527	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.049	-0.033	28.438	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.047	0.018	28.444	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.037	0.001	24.298	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.039	-0.014	19.549	0.016	0.016	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.748	-0.863	19.505	-0.247	-0.247	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.026	-0.037	13.586	0.027	0.027	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.970	-0.971	14.672	-0.293	-0.293	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.000	-0.003	16.684	0.056	0.056	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.000	-0.001	19.025	0.061	0.061	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.047	0.002	22.252	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.076	-0.039	21.762	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.034	0.000	26.892	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.033	-0.016	29.566	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.046	-0.006	29.291	0.010	0.010	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.026	0.010	28.354	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.719	-0.830	24.440	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.859	0.894	27.709	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.009	-0.007	31.069	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.002	-0.010	33.785	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.015	-0.012	36.415	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.018	0.012	31.484	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.001	0.004	36.630	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.027	0.011	36.245	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.009	-0.003	37.508	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.002	-0.007	39.467	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.828	-0.904	36.666	-0.106	-0.106	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.044	-0.058	38.848	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.006	0.002	37.955	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.025	-0.001	32.854	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.014	-0.027	36.815	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.007	0.000	34.509	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.016	-0.018	31.621	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.001	0.018	35.428	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.013	-0.010	38.777	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.018	34.819	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.004	-0.001	36.334	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.023	0.012	37.561	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.022	-0.035	38.596	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.031	0.018	36.274	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.001	0.004	38.047	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.005	0.015	41.161	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.004	0.005	37.507	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.071	-0.052	36.809	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.024	-0.009	40.802	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.793	-0.876	43.417	-0.095	-0.095	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.834	0.879	44.208	0.097	0.097	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.046	-0.025	47.680	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.003	0.000	44.337	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.001	0.013	46.685	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.004	0.009	50.311	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.908	0.944	53.249	0.057	0.057	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.046	-0.016	53.890	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.065	0.010	51.102	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.058	-0.038	49.393	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.033	0.031	50.424	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.069	0.024	43.947	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.009	0.001	47.744	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.836	-0.893	50.165	-0.058	-0.058	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.033	0.013	44.136	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.035	-0.002	44.545	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.035	0.003	47.660	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.003	0.000	49.350	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.015	-0.005	44.588	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.030	0.015	46.237	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.894	0.965	47.533	0.053	0.053	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.039	-0.029	46.889	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.015	0.005	43.712	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.002	-0.009	41.887	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.878	-0.898	37.215	-0.090	-0.090	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.000	0.008	40.576	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.023	-0.006	39.584	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.029	-0.001	38.409	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.019	-0.016	40.656	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.837	-0.910	35.690	-0.118	-0.118	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.030	-0.012	35.271	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.033	-0.021	37.501	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.828	-0.911	37.365	-0.110	-0.110	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.065	-0.033	32.686	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.019	34.910	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.030	0.028	37.454	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.015	-0.019	34.199	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.010	0.009	34.924	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.042	-0.022	38.229	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.016	-0.013	39.883	0.005	0.005	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.046	-0.023	36.179	0.005	0.005	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.048	-0.039	40.662	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.021	0.022	43.333	0.005	0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.018	0.005	44.839	0.005	0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.075	0.057	44.579	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.055	0.022	41.435	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.018	-0.019	44.183	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.819	-0.904	47.357	-0.073	-0.073	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.022	0.013	42.807	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.037	44.658	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.015	0.022	46.456	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.008	-0.008	47.570	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.010	0.000	42.950	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.882	0.928	46.892	0.062	0.062	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.916	-0.976	49.744	-0.057	-0.057	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.030	-0.006	46.216	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.067	-0.024	45.560	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.078	-0.034	49.386	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.035	-0.014	52.884	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.009	0.016	50.531	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.019	-0.013	45.587	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.053	-0.032	50.474	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.008	0.007	51.641	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.874	0.953	50.152	0.065	0.065	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.007	-0.012	44.911	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.004	0.012	42.041	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.005	-0.004	37.796	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.048	-0.014	39.642	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.030	-0.024	39.982	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.015	-0.005	41.995	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.043	-0.011	39.727	0.006	0.006	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.005	-0.018	41.882	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.829	-0.899	36.451	-0.123	-0.123	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.720	-0.832	35.689	-0.124	-0.124	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.804	-0.898	30.896	-0.157	-0.157	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.033	-0.007	30.695	-0.014	-0.014	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.027	0.026	28.207	0.011	0.011	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.047	-0.003	31.044	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.013	0.011	27.207	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.781	-0.858	26.811	-0.243	-0.243	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.004	0.001	28.815	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.035	0.019	30.157	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.930	0.970	23.794	0.291	0.291	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.010	-0.004	28.295	0.005	0.005	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.078	-0.043	29.792	0.007	0.007	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.081	-0.030	29.762	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.001	0.014	28.412	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.059	-0.037	22.950	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.939	-0.963	19.902	-0.400	-0.400	0.000	0.000	0.000	0.000
305	A	525	HOH	0	-0.005	-0.023	17.268	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	565	HOH	0	-0.020	-0.028	28.525	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	569	HOH	0	-0.024	-0.029	30.196	0.001	0.001	0.000	0.000	0.000	0.000
308	A	572	HOH	0	-0.013	-0.016	15.212	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	576	HOH	0	-0.032	-0.029	51.671	0.000	0.000	0.000	0.000	0.000	0.000
310	A	577	HOH	0	0.015	0.021	17.226	0.005	0.005	0.000	0.000	0.000	0.000
311	A	585	HOH	0	-0.041	-0.031	19.522	0.018	0.018	0.000	0.000	0.000	0.000
312	A	592	HOH	0	-0.007	-0.027	19.200	0.012	0.012	0.000	0.000	0.000	0.000
313	A	598	HOH	0	-0.034	-0.040	23.014	0.005	0.005	0.000	0.000	0.000	0.000
314	A	602	HOH	0	-0.067	-0.048	22.994	0.011	0.011	0.000	0.000	0.000	0.000
315	A	606	HOH	0	0.035	0.021	15.389	0.049	0.049	0.000	0.000	0.000	0.000
316	A	610	HOH	0	0.000	-0.003	35.008	0.001	0.001	0.000	0.000	0.000	0.000
317	A	614	HOH	0	-0.008	-0.014	27.618	0.005	0.005	0.000	0.000	0.000	0.000
318	A	630	HOH	0	-0.019	-0.019	18.606	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	634	HOH	0	-0.004	-0.016	35.121	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	637	HOH	0	0.015	-0.009	26.166	0.000	0.000	0.000	0.000	0.000	0.000
321	A	641	HOH	0	-0.021	-0.018	21.534	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	642	HOH	0	-0.005	-0.006	28.010	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	654	HOH	0	-0.005	-0.007	36.340	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	655	HOH	0	-0.017	-0.015	7.407	0.025	0.025	0.000	0.000	0.000	0.000
325	A	669	HOH	0	0.006	-0.003	24.958	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	679	HOH	0	0.013	0.011	27.148	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	682	HOH	0	0.001	-0.002	28.799	0.001	0.001	0.000	0.000	0.000	0.000
328	A	712	HOH	0	0.019	0.011	46.298	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	717	HOH	0	0.005	0.007	15.083	0.037	0.037	0.000	0.000	0.000	0.000
330	A	728	HOH	0	0.023	0.014	37.819	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	826	HOH	0	0.031	0.014	45.807	-0.001	-0.001	0.000	0.000	0.000	0.000

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