FMO DATABASE

FMODB ID: 7J7ZK

Calculation Name: 5REC-A-Xray170

Preferred Name:

Target Type:

Ligand Name: 2-{[(1h-benzimidazol-2-yl)amino]methyl}phenol

ligand 3-letter code: T1J

PDB ID: 5REC

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	349
LigandCharge	T1J=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4504286.24022
FMO2-HF: Nuclear repulsion	4379028.666986
FMO2-HF: Total energy	-125257.573234
FMO2-MP2: Total energy	-125610.137311

3D Structure

Snapshot

Ligand structure

T1J

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.
-184.206	-184.997	47.692	-22.135	-24.769	0.159

Interactive mode: IFIE and PIEDA for fragment #349(A:404:T1J )

Summations of interaction energy for fragment #349(A:404:T1J )

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.
-184.206	-184.997	47.692	-22.135	-24.769	-0.159

Interaction energy analysis for fragmet #349(A:404:T1J )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / q_NPA : 0.881

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	0.021	0.007	31.406	-0.022	-0.022	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.054	-0.015	29.910	0.179	0.179	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.015	-0.007	21.138	-0.122	-0.122	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.928	0.951	25.835	10.871	10.871	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.914	0.973	18.621	15.851	15.851	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.021	-0.001	22.992	0.497	0.497	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.017	0.014	23.193	-0.578	-0.578	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.004	-0.016	20.791	0.432	0.432	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.025	0.011	25.903	0.155	0.155	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.015	-0.030	28.617	-0.195	-0.195	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.016	0.026	29.683	0.045	0.045	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.940	0.963	29.958	9.542	9.542	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.044	0.036	26.476	0.123	0.123	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.806	-0.896	29.821	-9.178	-9.178	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.063	-0.016	32.759	0.185	0.185	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.040	-0.018	30.679	0.191	0.191	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.050	0.019	28.938	-0.223	-0.223	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.020	-0.010	32.779	0.359	0.359	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.009	-0.002	33.841	-0.396	-0.396	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.018	-0.017	33.048	0.212	0.212	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.036	0.022	35.573	-0.165	-0.165	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.032	-0.003	36.276	0.175	0.175	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.025	-0.007	38.062	-0.084	-0.084	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.008	-0.017	39.706	0.069	0.069	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.007	0.032	33.444	0.020	0.020	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.007	-0.008	36.092	0.117	0.117	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.062	-0.035	29.427	-0.256	-0.256	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.050	-0.021	29.676	0.644	0.644	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.023	0.004	30.143	-0.269	-0.269	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.004	-0.006	26.086	0.102	0.102	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.022	-0.021	29.979	0.071	0.071	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.015	-0.005	27.419	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.795	-0.885	31.851	-9.014	-9.014	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.900	-0.941	34.615	-8.112	-8.112	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.024	-0.014	30.492	0.074	0.074	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.004	-0.003	32.143	-0.120	-0.120	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.002	0.002	26.588	-0.081	-0.081	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.019	0.007	28.221	0.126	0.126	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.047	0.040	25.875	-0.106	-0.106	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.844	0.890	23.934	12.470	12.470	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.061	-0.039	26.021	0.736	0.736	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.003	0.002	29.388	0.268	0.268	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.059	-0.041	31.983	0.360	0.360	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.098	-0.037	30.195	0.196	0.196	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.035	0.014	33.707	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.023	-0.030	32.067	-0.246	-0.246	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.866	-0.947	31.874	-8.814	-8.814	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.793	-0.882	33.178	-9.047	-9.047	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.025	-0.001	27.151	-0.215	-0.215	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.001	0.022	27.906	-0.571	-0.571	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.086	-0.047	27.914	-0.738	-0.738	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.029	0.054	27.545	0.292	0.292	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.024	0.015	28.759	-0.372	-0.372	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.032	-0.035	26.171	0.458	0.458	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.835	-0.907	29.483	-9.397	-9.397	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.904	-0.938	31.818	-8.526	-8.526	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.062	-0.045	31.965	0.285	0.285	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.028	-0.015	31.749	0.216	0.216	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.021	0.019	35.060	0.270	0.270	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.850	0.936	37.943	7.819	7.819	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.887	0.961	36.640	8.335	8.335	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.024	0.003	39.496	0.095	0.095	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.054	0.030	39.488	-0.283	-0.283	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.008	-0.001	40.708	-0.081	-0.081	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.029	-0.020	40.349	0.064	0.064	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.007	0.009	34.747	-0.130	-0.130	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.007	-0.002	38.867	0.162	0.162	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.025	0.020	36.645	-0.251	-0.251	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.028	-0.006	38.726	0.283	0.283	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.077	0.039	38.517	-0.272	-0.272	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.016	0.011	39.482	0.212	0.212	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.012	-0.023	41.498	-0.184	-0.184	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.015	0.004	43.090	0.220	0.220	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.042	-0.023	42.879	-0.297	-0.297	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.028	0.015	38.060	0.124	0.124	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.950	0.986	42.030	6.561	6.561	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.015	0.011	37.893	-0.073	-0.073	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.061	-0.047	39.972	0.185	0.185	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.019	-0.015	37.999	0.091	0.091	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.028	-0.031	34.622	-0.142	-0.142	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.019	0.003	31.351	0.033	0.033	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.009	0.032	27.200	-0.208	-0.208	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.015	0.010	23.204	0.410	0.410	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.055	-0.029	20.992	-0.190	-0.190	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.024	0.009	20.774	0.444	0.444	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.002	0.011	23.289	0.086	0.086	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.012	-0.012	25.660	0.188	0.188	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.890	0.951	27.043	10.257	10.257	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.008	-0.011	30.579	0.274	0.274	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.945	0.989	34.255	7.775	7.775	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.007	-0.006	36.321	0.194	0.194	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.892	-0.957	38.987	-6.996	-6.996	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.050	-0.015	40.885	0.180	0.180	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.032	-0.004	37.941	-0.199	-0.199	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.021	-0.030	34.177	0.452	0.452	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.011	-0.001	37.387	-0.068	-0.068	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.910	0.959	36.540	7.956	7.956	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.014	0.024	32.044	-0.336	-0.336	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.047	-0.002	29.864	0.168	0.168	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.920	0.945	29.730	8.926	8.926	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.076	-0.056	26.005	-0.394	-0.394	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.960	0.970	22.058	12.077	12.077	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.016	0.021	20.995	-0.117	-0.117	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.007	-0.016	16.811	-0.072	-0.072	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.819	0.886	11.326	19.635	19.635	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.047	-0.019	12.254	-0.409	-0.409	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.031	0.003	6.379	-3.027	-3.027	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.004	4.619	1.723	1.846	0.000	-0.007	-0.116	0.000
109	A	109	GLY	0	0.004	-0.008	6.959	-1.479	-1.479	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.032	0.017	9.033	4.376	4.376	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.024	-0.037	11.853	-0.329	-0.329	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.010	-0.013	14.658	0.427	0.427	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.016	0.015	18.295	0.025	0.025	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.015	20.528	-0.053	-0.053	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.007	0.013	23.144	0.327	0.327	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.047	0.039	26.746	-0.034	-0.034	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.035	0.010	27.882	0.488	0.488	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.016	-0.031	29.036	-0.318	-0.318	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.011	0.009	33.552	0.165	0.165	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.028	0.008	33.845	0.254	0.254	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.075	-0.031	34.811	0.157	0.157	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.019	32.071	-0.233	-0.233	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.074	-0.036	31.197	0.175	0.175	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.026	0.004	29.964	0.150	0.150	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.010	25.950	-0.219	-0.219	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.008	-0.001	21.163	0.014	0.014	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.002	0.009	19.082	0.488	0.488	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.010	0.014	16.686	0.281	0.281	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.014	-0.001	12.191	0.166	0.166	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.010	0.033	9.679	0.124	0.124	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.736	0.848	9.174	25.322	25.322	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.022	0.011	3.994	-0.057	0.220	0.000	-0.032	-0.246	0.000
133	A	133	ASN	0	-0.005	0.061	5.901	-2.566	-2.566	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.014	-0.014	6.102	3.131	3.131	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.022	-0.028	10.609	2.677	2.677	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.009	-0.002	12.567	-1.253	-1.253	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.895	0.940	11.957	23.489	23.489	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.036	0.021	17.207	0.270	0.270	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.041	-0.032	20.628	0.268	0.268	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.006	-0.015	20.820	0.290	0.290	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.049	0.041	25.877	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.056	0.013	29.017	-0.419	-0.419	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.047	0.019	30.769	0.235	0.235	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.029	-0.015	27.252	-0.075	-0.075	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.023	0.007	25.936	-0.242	-0.242	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.048	0.007	25.915	0.479	0.479	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.036	-0.028	25.531	0.273	0.273	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.026	-0.018	23.121	-0.531	-0.531	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.017	-0.020	20.033	0.062	0.062	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.038	21.046	0.100	0.100	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.015	-0.010	17.309	-0.167	-0.167	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.036	-0.015	21.257	0.353	0.353	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.941	-0.953	23.353	-11.976	-11.976	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.067	0.031	25.136	0.428	0.428	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.893	-0.956	28.904	-9.250	-9.250	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.079	-0.026	26.126	0.107	0.107	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.001	-0.001	24.879	-0.391	-0.391	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.000	0.006	20.295	0.058	0.058	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.058	0.017	21.098	-0.522	-0.522	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.026	0.024	16.286	-0.024	-0.024	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.045	0.024	16.726	-1.134	-1.134	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.021	0.041	19.045	0.891	0.891	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.059	0.039	21.002	-1.031	-1.031	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.040	-0.016	21.759	0.951	0.951	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.037	0.030	20.211	0.867	0.867	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.878	-0.937	20.797	-13.802	-13.802	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.036	-0.014	14.929	0.331	0.331	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.020	-0.003	18.438	0.315	0.315	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.041	-0.020	14.809	0.520	0.520	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.028	0.018	17.700	-0.285	-0.285	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.038	-0.001	14.121	-0.156	-0.156	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.035	-0.007	17.276	0.140	0.140	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.039	0.009	16.623	-1.375	-1.375	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.028	-0.001	17.164	1.272	1.272	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.028	-0.002	17.020	-0.955	-0.955	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.753	-0.858	16.203	-15.962	-15.962	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.011	-0.033	18.120	0.464	0.464	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.968	-0.968	19.026	-13.113	-13.113	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.001	0.000	20.783	0.275	0.275	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.006	-0.001	16.056	0.123	0.123	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.042	0.004	16.057	-0.284	-0.284	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.077	-0.059	11.487	-1.126	-1.126	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.021	-0.004	10.500	0.122	0.122	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.041	-0.022	10.989	1.100	1.100	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.030	0.000	12.461	0.914	0.914	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.015	0.006	16.691	0.348	0.348	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.705	-0.826	20.109	-12.818	-12.818	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.876	0.923	23.293	12.471	12.471	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.001	-0.002	23.296	-0.496	-0.496	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.015	-0.018	21.121	0.573	0.573	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.012	-0.012	19.211	-0.414	-0.414	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.005	0.008	16.625	-1.033	-1.033	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.000	0.003	12.901	0.182	0.182	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.017	0.003	10.686	-0.596	-0.596	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.011	-0.008	6.745	0.331	0.331	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.014	-0.026	2.442	1.860	3.027	0.593	-0.452	-1.309	0.002
197	A	197	ASP	-1	-0.806	-0.890	5.271	-32.166	-32.126	0.000	-0.006	-0.035	0.000
198	A	198	THR	0	-0.048	-0.056	2.939	3.608	6.165	2.056	-1.223	-3.391	0.005
199	A	199	THR	0	0.013	0.006	5.807	3.178	3.178	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.042	-0.015	6.795	-5.370	-5.370	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.004	-0.038	6.424	4.378	4.378	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.001	-0.006	8.974	3.006	3.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.003	-0.013	10.736	2.096	2.096	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.003	0.017	11.792	1.911	1.911	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.016	-0.007	12.393	1.666	1.666	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.028	0.019	15.134	1.437	1.437	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.021	0.009	16.700	0.948	0.948	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.001	-0.003	16.049	0.947	0.947	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.024	-0.040	18.301	0.555	0.555	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.034	0.016	21.073	0.763	0.763	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.012	0.009	22.537	0.747	0.747	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.001	0.005	23.330	0.694	0.694	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.050	-0.026	24.364	0.569	0.569	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.064	-0.051	26.256	0.814	0.814	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.036	-0.015	28.921	0.284	0.284	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.848	-0.928	25.340	-11.154	-11.154	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.915	0.944	25.432	10.069	10.069	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.040	-0.016	21.264	-0.096	-0.096	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.015	-0.015	20.374	0.077	0.077	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.016	0.004	21.617	-0.440	-0.440	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.004	0.014	19.170	0.717	0.717	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.925	0.947	23.279	10.142	10.142	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.060	-0.023	20.052	0.426	0.426	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.068	0.010	19.745	-0.399	-0.399	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.041	-0.032	14.492	-0.191	-0.191	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.015	0.021	15.299	0.191	0.191	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.091	0.038	10.838	-0.533	-0.533	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.011	-0.015	10.650	-2.912	-2.912	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.814	-0.873	10.718	-18.964	-18.964	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.027	0.007	8.625	-0.750	-0.750	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.037	0.000	6.823	-3.118	-3.118	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.049	-0.009	6.282	-3.378	-3.378	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.005	0.001	7.304	-1.065	-1.065	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.008	-0.001	5.515	-0.452	-0.452	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.012	0.003	2.201	-5.502	-4.052	1.138	-0.915	-1.673	0.000
236	A	236	LYS	1	0.909	0.972	3.244	17.532	18.425	0.044	-0.159	-0.777	-0.005
237	A	237	TYR	0	-0.014	-0.017	5.695	2.055	2.055	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.018	-0.004	2.226	-8.886	-7.146	3.500	-2.188	-3.052	-0.012
239	A	239	TYR	0	0.016	0.006	3.267	3.252	3.114	0.003	0.579	-0.444	0.000
240	A	240	GLU	-1	-0.789	-0.814	1.540	-140.672	-152.601	38.799	-16.454	-10.416	-0.159
241	A	241	PRO	0	-0.006	0.014	2.351	5.687	8.143	1.524	-1.123	-2.858	0.010
242	A	242	LEU	0	-0.022	-0.010	4.717	-0.091	-0.021	0.000	-0.011	-0.058	0.000
243	A	243	THR	0	0.030	0.004	6.802	2.129	2.129	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.021	-0.017	9.640	0.596	0.596	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.838	-0.907	9.919	-20.974	-20.974	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.025	-0.015	6.076	1.736	1.736	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.012	-0.008	11.464	1.077	1.077	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.833	-0.913	14.800	-15.958	-15.958	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.055	-0.029	11.680	0.901	0.901	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.030	-0.011	14.161	0.739	0.739	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.048	0.037	17.259	0.786	0.786	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.033	-0.030	19.674	0.661	0.661	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.007	0.012	18.801	0.541	0.541	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.035	0.003	21.102	0.532	0.532	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.020	-0.017	22.848	0.502	0.502	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.047	-0.020	25.478	0.663	0.663	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.038	-0.043	24.500	0.337	0.337	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.007	0.017	27.063	0.262	0.262	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.011	0.006	21.579	0.068	0.068	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.061	0.038	21.815	-0.538	-0.538	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.068	0.023	15.841	-0.284	-0.284	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.039	-0.026	15.193	-0.803	-0.803	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.797	-0.885	17.403	-13.521	-13.521	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.014	0.025	17.341	0.043	0.043	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.066	-0.037	13.515	-0.981	-0.981	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.015	0.022	14.364	-0.707	-0.707	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.040	0.007	16.753	0.440	0.440	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.011	0.003	11.105	0.135	0.135	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.879	0.924	12.494	16.542	16.542	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.889	-0.938	13.522	-14.404	-14.404	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	0.003	15.591	0.459	0.459	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.067	-0.020	9.099	0.058	0.058	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.096	-0.045	13.042	-0.464	-0.464	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.028	-0.014	14.844	0.565	0.565	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.018	0.021	16.489	0.640	0.640	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.031	-0.016	17.502	0.245	0.245	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.052	-0.022	20.297	0.831	0.831	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.022	0.013	22.570	0.481	0.481	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.893	0.961	23.355	11.910	11.910	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.015	-0.016	22.992	-0.376	-0.376	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.023	0.022	19.506	0.319	0.319	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.014	0.006	22.549	-0.332	-0.332	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.012	0.003	24.858	-0.106	-0.106	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.019	-0.005	19.559	0.138	0.138	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.013	-0.017	20.945	0.151	0.151	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.062	-0.022	15.490	-0.291	-0.291	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.007	-0.015	13.114	0.440	0.440	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.746	-0.804	14.686	-17.614	-17.614	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.739	-0.843	10.624	-26.604	-26.604	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.830	-0.913	12.593	-21.402	-21.402	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.033	-0.008	15.108	1.373	1.373	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.015	-0.035	13.064	-0.655	-0.655	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.043	-0.004	13.685	1.134	1.134	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.012	0.011	14.377	0.972	0.972	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.740	-0.806	17.563	-15.678	-15.678	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.007	0.001	18.892	0.830	0.830	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.021	0.007	20.825	0.736	0.736	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.924	0.961	19.575	14.405	14.405	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.018	0.005	23.672	0.906	0.906	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.070	-0.038	24.554	0.405	0.405	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.081	-0.025	26.662	0.394	0.394	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.020	0.011	27.876	0.418	0.418	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.083	-0.048	25.926	0.254	0.254	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.928	-0.955	28.620	-10.061	-10.061	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.047	-0.095	16.544	0.137	0.137	0.000	0.000	0.000	0.000
306	A	509	HOH	0	0.006	-0.028	14.186	0.116	0.116	0.000	0.000	0.000	0.000
307	A	511	HOH	0	0.029	0.050	16.072	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	514	HOH	0	0.013	0.045	27.521	0.133	0.133	0.000	0.000	0.000	0.000
309	A	534	HOH	0	-0.022	-0.011	17.915	0.312	0.312	0.000	0.000	0.000	0.000
310	A	535	HOH	0	-0.036	-0.039	3.521	1.097	1.600	0.035	-0.144	-0.394	0.000
311	A	538	HOH	0	-0.062	-0.062	33.115	0.074	0.074	0.000	0.000	0.000	0.000
312	A	544	HOH	0	-0.064	-0.064	33.385	0.086	0.086	0.000	0.000	0.000	0.000
313	A	551	HOH	0	-0.019	-0.030	18.156	0.420	0.420	0.000	0.000	0.000	0.000
314	A	561	HOH	0	0.000	-0.019	27.354	-0.151	-0.151	0.000	0.000	0.000	0.000
315	A	564	HOH	0	0.023	0.014	43.272	0.009	0.009	0.000	0.000	0.000	0.000
316	A	574	HOH	0	-0.059	-0.057	17.253	-0.045	-0.045	0.000	0.000	0.000	0.000
317	A	577	HOH	0	-0.021	-0.026	25.390	-0.046	-0.046	0.000	0.000	0.000	0.000
318	A	584	HOH	0	-0.053	-0.047	18.890	0.062	0.062	0.000	0.000	0.000	0.000
319	A	586	HOH	0	0.002	0.000	42.111	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	587	HOH	0	0.010	0.009	10.010	-0.244	-0.244	0.000	0.000	0.000	0.000
321	A	593	HOH	0	0.003	-0.004	39.063	-0.040	-0.040	0.000	0.000	0.000	0.000
322	A	598	HOH	0	-0.022	-0.020	38.210	0.063	0.063	0.000	0.000	0.000	0.000
323	A	599	HOH	0	0.014	0.017	18.416	0.171	0.171	0.000	0.000	0.000	0.000
324	A	605	HOH	0	0.023	0.022	20.821	0.115	0.115	0.000	0.000	0.000	0.000
325	A	606	HOH	0	-0.032	-0.031	14.475	0.374	0.374	0.000	0.000	0.000	0.000
326	A	615	HOH	0	-0.005	-0.006	20.456	-0.101	-0.101	0.000	0.000	0.000	0.000
327	A	622	HOH	0	-0.006	-0.019	15.451	0.107	0.107	0.000	0.000	0.000	0.000
328	A	623	HOH	0	0.005	0.014	44.173	-0.072	-0.072	0.000	0.000	0.000	0.000
329	A	632	HOH	0	-0.011	-0.016	14.620	0.624	0.624	0.000	0.000	0.000	0.000
330	A	635	HOH	0	-0.030	-0.031	24.830	0.211	0.211	0.000	0.000	0.000	0.000
331	A	638	HOH	0	0.013	0.010	18.034	-0.206	-0.206	0.000	0.000	0.000	0.000
332	A	640	HOH	0	0.011	0.006	18.152	-0.084	-0.084	0.000	0.000	0.000	0.000
333	A	645	HOH	0	-0.032	-0.021	44.526	0.039	0.039	0.000	0.000	0.000	0.000
334	A	646	HOH	0	-0.002	-0.018	20.497	0.145	0.145	0.000	0.000	0.000	0.000
335	A	647	HOH	0	-0.022	-0.018	18.488	0.298	0.298	0.000	0.000	0.000	0.000
336	A	649	HOH	0	0.010	0.006	18.138	0.245	0.245	0.000	0.000	0.000	0.000
337	A	662	HOH	0	-0.037	-0.020	27.703	0.036	0.036	0.000	0.000	0.000	0.000
338	A	663	HOH	0	0.001	0.002	21.471	0.259	0.259	0.000	0.000	0.000	0.000
339	A	670	HOH	0	-0.039	-0.019	35.607	0.098	0.098	0.000	0.000	0.000	0.000
340	A	672	HOH	0	0.028	0.019	14.625	-0.186	-0.186	0.000	0.000	0.000	0.000
341	A	678	HOH	0	0.020	0.009	19.173	-0.083	-0.083	0.000	0.000	0.000	0.000
342	A	704	HOH	0	0.043	0.037	6.726	0.154	0.154	0.000	0.000	0.000	0.000
343	A	750	HOH	0	0.015	0.005	29.047	0.044	0.044	0.000	0.000	0.000	0.000
344	A	789	HOH	0	-0.026	-0.027	5.020	2.006	2.006	0.000	0.000	0.000	0.000
345	A	799	HOH	0	0.028	0.013	45.375	-0.035	-0.035	0.000	0.000	0.000	0.000
346	A	814	HOH	0	0.000	0.000	50.723	-0.039	-0.039	0.000	0.000	0.000	0.000
347	A	824	HOH	0	0.031	0.016	18.422	0.041	0.041	0.000	0.000	0.000	0.000
348	A	826	HOH	0	0.010	0.003	6.738	-1.321	-1.321	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #349(A:404:T1J )