FMO DATABASE

FMODB ID: 1456Z

Calculation Name: 5REC-A-Xray89

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: 2023-01-04

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	After hydrogen addition by Protonate 3D, the hydrogen position of ligand was manually changed.
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. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4504357.135808
FMO2-HF: Nuclear repulsion	4379098.267288
FMO2-HF: Total energy	-125258.86852
FMO2-MP2: Total energy	-125611.536836

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.
-214.415	-210.003	54.780	-27.107	-32.088	0.218

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.
-214.415	-210.003	54.78	-27.107	-32.088	-0.218

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 : 0.782 / q_NPA : 0.846

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	0.002	0.002	30.694	0.109	0.109	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.060	-0.024	29.302	0.189	0.189	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.006	-0.011	21.039	-0.107	-0.107	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.940	0.961	25.793	11.210	11.210	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.901	0.964	18.256	17.053	17.053	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.021	0.002	22.902	0.533	0.533	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.014	0.020	23.116	-0.601	-0.601	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.016	-0.008	20.936	0.410	0.410	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.007	25.927	0.124	0.124	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.023	28.549	-0.205	-0.205	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.016	0.024	29.534	0.047	0.047	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.876	0.937	29.865	9.677	9.677	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.049	0.032	26.215	0.141	0.141	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.795	-0.871	29.541	-9.317	-9.317	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.045	-0.007	32.450	0.182	0.182	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.047	-0.016	30.278	0.249	0.249	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.041	0.032	28.222	-0.214	-0.214	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.014	-0.006	32.309	0.339	0.339	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.013	-0.019	33.255	-0.383	-0.383	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.009	-0.016	32.586	0.210	0.210	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.021	0.001	34.844	-0.144	-0.144	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.049	-0.009	35.661	0.176	0.176	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.002	0.001	37.371	-0.096	-0.096	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.013	-0.007	38.708	0.130	0.130	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.030	0.010	32.626	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.022	0.011	35.345	0.136	0.136	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.056	-0.021	28.651	-0.246	-0.246	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.045	-0.028	29.030	0.606	0.606	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.021	0.007	29.476	-0.251	-0.251	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.001	-0.006	25.706	0.080	0.080	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.016	-0.019	29.488	0.079	0.079	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.015	-0.007	27.250	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.786	-0.882	31.734	-8.936	-8.936	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.853	-0.899	34.673	-7.932	-7.932	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.001	-0.002	30.458	0.093	0.093	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.006	-0.001	31.879	-0.126	-0.126	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.002	0.003	26.122	-0.051	-0.051	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.028	0.009	27.706	0.105	0.105	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.040	0.034	24.958	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.837	0.890	23.236	12.253	12.253	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.041	-0.045	25.240	0.715	0.715	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.015	0.005	28.797	0.251	0.251	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.054	-0.036	31.476	0.358	0.358	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.092	-0.038	29.861	0.242	0.242	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.019	-0.003	33.231	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.032	-0.047	32.486	-0.222	-0.222	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.859	-0.931	32.466	-8.868	-8.868	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.781	-0.872	33.054	-8.907	-8.907	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.022	-0.002	26.625	-0.192	-0.192	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.002	0.024	28.348	-0.542	-0.542	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.093	-0.068	28.488	-0.638	-0.638	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.022	0.048	27.499	0.305	0.305	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.014	-0.018	28.731	-0.514	-0.514	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.034	-0.029	25.839	0.474	0.474	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.825	-0.904	29.287	-9.260	-9.260	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.871	-0.925	31.685	-8.301	-8.301	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.061	-0.048	31.732	0.269	0.269	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.015	-0.010	31.504	0.189	0.189	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.013	0.017	34.729	0.237	0.237	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.849	0.936	37.705	7.733	7.733	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.870	0.959	36.083	8.408	8.408	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.022	0.009	39.045	0.091	0.091	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.045	0.023	39.228	-0.279	-0.279	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.037	0.020	40.348	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.036	-0.026	39.948	0.084	0.084	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	0.012	34.080	-0.140	-0.140	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.010	-0.006	38.492	0.163	0.163	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.015	0.019	36.155	-0.242	-0.242	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.023	-0.006	38.114	0.345	0.345	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.069	0.038	37.942	-0.277	-0.277	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.017	0.012	38.988	0.206	0.206	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.011	-0.015	41.017	-0.191	-0.191	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.018	-0.002	42.896	0.213	0.213	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.005	-0.010	41.879	-0.312	-0.312	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.021	0.013	37.755	0.122	0.122	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.889	0.947	41.686	6.522	6.522	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.007	0.006	37.679	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.056	-0.042	39.756	0.175	0.175	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.016	-0.013	37.735	0.103	0.103	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.033	-0.026	34.312	-0.167	-0.167	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.017	0.011	30.993	0.051	0.051	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.001	0.020	26.812	-0.232	-0.232	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.025	0.025	22.411	0.562	0.562	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.046	-0.024	20.507	-0.135	-0.135	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.011	-0.004	20.224	0.389	0.389	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.004	0.007	22.989	0.027	0.027	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.022	-0.017	25.293	0.200	0.200	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.885	0.945	26.925	9.926	9.926	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.004	-0.014	30.331	0.263	0.263	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.830	0.917	34.017	7.843	7.843	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.018	0.003	36.148	0.176	0.176	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.872	-0.938	38.856	-6.936	-6.936	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.050	-0.020	40.826	0.176	0.176	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.033	0.000	37.945	-0.192	-0.192	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.011	-0.015	33.835	0.428	0.428	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.008	0.000	37.232	-0.076	-0.076	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.874	0.935	36.227	8.017	8.017	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.025	0.022	32.056	-0.330	-0.330	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.060	-0.013	29.621	0.162	0.162	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.903	0.921	29.888	9.017	9.017	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.088	-0.064	25.916	-0.411	-0.411	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.963	0.977	22.513	12.012	12.012	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.023	0.016	21.044	-0.165	-0.165	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.003	-0.010	16.907	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.833	0.898	11.176	18.755	18.755	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.017	12.071	-0.238	-0.238	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.032	0.005	7.104	-2.287	-2.287	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	0.009	4.327	1.620	1.748	-0.001	-0.012	-0.116	0.000
109	A	109	GLY	0	0.005	-0.010	7.033	-1.371	-1.371	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.038	-0.006	9.116	3.777	3.777	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.008	-0.024	11.915	-0.341	-0.341	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.017	-0.009	14.331	0.544	0.544	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.034	0.026	18.191	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.016	0.012	20.230	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.004	0.011	22.831	0.279	0.279	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.045	0.043	26.405	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.043	-0.001	27.452	0.459	0.459	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.037	0.004	28.908	-0.311	-0.311	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.009	0.005	32.990	0.083	0.083	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.038	0.017	33.296	0.259	0.259	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.070	-0.024	34.264	0.162	0.162	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.003	-0.023	31.630	-0.222	-0.222	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.080	-0.035	30.741	0.168	0.168	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.037	0.006	29.716	0.148	0.148	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.011	25.709	-0.199	-0.199	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.006	-0.004	21.157	0.010	0.010	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.020	-0.010	18.952	0.503	0.503	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.020	0.002	16.594	0.299	0.299	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.029	0.014	12.020	0.294	0.294	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.009	0.028	9.323	0.198	0.198	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.709	0.810	9.001	27.682	27.682	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.000	0.000	3.680	0.757	1.075	0.000	-0.058	-0.260	0.000
133	A	133	ASN	0	-0.016	0.026	5.515	-1.390	-1.390	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.022	-0.005	5.552	3.613	3.613	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.011	-0.004	9.862	2.848	2.848	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.008	-0.005	12.239	-1.392	-1.392	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.887	0.935	12.094	24.995	24.995	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.008	17.076	0.227	0.227	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.015	-0.014	20.353	0.164	0.164	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.015	-0.008	20.363	0.334	0.334	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.064	0.052	25.566	-0.044	-0.044	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.064	0.026	28.723	-0.418	-0.418	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.040	0.016	30.547	0.225	0.225	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.029	-0.020	26.942	-0.057	-0.057	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.022	0.003	25.466	-0.217	-0.217	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.057	0.013	25.225	0.484	0.484	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.037	-0.019	24.935	0.259	0.259	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.025	-0.020	22.605	-0.500	-0.500	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.023	-0.025	19.659	0.030	0.030	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.033	-0.041	20.682	0.145	0.145	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.032	0.008	17.144	-0.312	-0.312	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.050	-0.020	21.211	0.381	0.381	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.929	-0.951	23.425	-11.918	-11.918	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.069	0.034	25.277	0.413	0.413	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.871	-0.929	29.064	-9.121	-9.121	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.009	0.003	25.332	0.217	0.217	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	0.003	24.650	-0.395	-0.395	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.013	0.003	20.311	0.181	0.181	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.079	0.035	20.895	-0.577	-0.577	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.001	0.028	15.954	0.059	0.059	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.028	0.014	16.052	-1.031	-1.031	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.029	0.043	18.519	0.858	0.858	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.042	0.017	20.307	-1.038	-1.038	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.022	-0.004	20.777	1.000	1.000	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.001	0.013	20.164	0.919	0.919	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.845	-0.905	20.862	-14.135	-14.135	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.029	-0.010	15.531	0.384	0.384	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.019	-0.003	19.091	0.254	0.254	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.041	-0.022	15.490	0.529	0.529	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.026	0.019	18.395	-0.380	-0.380	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.042	-0.004	14.760	-0.166	-0.166	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.032	-0.026	17.197	0.131	0.131	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.038	0.012	16.252	-1.399	-1.399	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.023	-0.002	16.372	1.253	1.253	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.029	-0.004	16.284	-0.881	-0.881	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.726	-0.846	16.010	-15.644	-15.644	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.016	-0.022	17.907	0.428	0.428	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.975	-0.970	19.144	-12.399	-12.399	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.012	0.005	20.541	0.305	0.305	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.014	-0.013	15.748	0.218	0.218	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.053	0.013	15.497	-0.287	-0.287	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.062	-0.020	10.898	-0.944	-0.944	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.027	0.000	10.045	0.017	0.017	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.042	-0.022	10.937	1.111	1.111	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.023	0.003	12.729	0.856	0.856	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.027	0.018	16.561	0.372	0.372	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.707	-0.807	19.890	-12.546	-12.546	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.889	0.950	23.123	12.097	12.097	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.001	-0.004	23.736	-0.558	-0.558	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.015	-0.019	21.625	0.547	0.547	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.007	-0.007	19.857	-0.421	-0.421	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.009	0.006	17.210	-0.880	-0.880	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.000	0.005	13.461	0.122	0.122	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.013	0.008	11.380	-0.385	-0.385	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.010	0.004	7.397	0.476	0.476	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.011	-0.018	3.131	1.972	2.936	0.101	-0.300	-0.764	0.002
197	A	197	ASP	-1	-0.798	-0.875	5.908	-34.796	-34.796	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.029	-0.038	2.726	5.492	8.066	3.092	-1.706	-3.960	0.002
199	A	199	THR	0	-0.008	-0.006	5.738	4.453	4.453	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.033	-0.008	6.005	-6.984	-6.984	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.015	-0.028	5.442	5.355	5.355	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.001	-0.001	8.235	3.468	3.468	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.002	-0.015	10.841	2.473	2.473	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.011	0.028	10.767	2.135	2.135	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.010	-0.005	11.568	1.852	1.852	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.028	0.021	14.341	1.567	1.567	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.016	0.007	16.209	1.014	1.014	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.002	0.000	15.005	1.005	1.005	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.017	-0.039	17.564	0.601	0.601	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.026	0.012	20.439	0.832	0.832	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.009	0.006	21.414	0.790	0.790	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.008	0.005	22.161	0.729	0.729	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.008	0.002	23.906	0.662	0.662	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.048	-0.032	25.803	0.930	0.930	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.016	-0.002	27.711	0.271	0.271	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.832	-0.904	24.391	-11.831	-11.831	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.860	0.900	24.440	10.423	10.423	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.026	-0.013	20.521	-0.087	-0.087	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.000	-0.003	19.730	0.084	0.084	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.018	0.000	20.977	-0.509	-0.509	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.006	0.010	18.676	0.762	0.762	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.931	0.954	22.735	10.473	10.473	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.061	-0.024	19.579	0.502	0.502	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	-0.003	19.160	-0.371	-0.371	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.035	-0.041	13.985	-0.431	-0.431	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.038	0.020	15.317	0.306	0.306	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.080	0.037	11.196	-0.743	-0.743	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.007	-0.004	10.710	-2.519	-2.519	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.811	-0.871	10.963	-19.926	-19.926	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.046	0.020	7.649	-0.975	-0.975	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.011	-0.005	6.871	-4.493	-4.493	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.034	-0.004	6.306	-3.851	-3.851	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.008	-0.003	7.253	-1.327	-1.327	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.022	0.004	4.762	-0.707	-0.595	-0.001	-0.009	-0.103	0.000
235	A	235	MET	0	0.008	0.001	2.120	-7.334	-5.629	2.294	-1.552	-2.447	0.005
236	A	236	LYS	1	0.894	0.966	2.951	18.805	20.007	0.213	-0.166	-1.250	-0.009
237	A	237	TYR	0	-0.008	-0.014	5.275	2.562	2.562	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.036	-0.016	2.263	-5.358	-3.668	4.663	-2.765	-3.589	-0.003
239	A	239	TYR	0	0.047	0.025	3.066	4.501	4.365	0.089	1.123	-1.075	-0.003
240	A	240	GLU	-1	-0.731	-0.788	1.660	-179.512	-186.101	41.158	-20.140	-14.429	-0.215
241	A	241	PRO	0	-0.002	0.016	1.988	8.123	9.385	2.921	-0.969	-3.214	0.006
242	A	242	LEU	0	-0.018	0.002	4.711	0.334	0.428	-0.001	-0.015	-0.078	0.000
243	A	243	THR	0	0.042	0.006	7.836	2.156	2.156	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.016	-0.025	10.593	0.157	0.157	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.861	-0.921	10.741	-20.942	-20.942	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.006	-0.002	6.768	0.790	0.790	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.003	0.007	12.410	0.883	0.883	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.847	-0.912	15.677	-15.677	-15.677	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.055	-0.025	12.481	0.872	0.872	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.025	-0.006	13.938	0.666	0.666	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.043	0.036	17.932	0.729	0.729	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.029	-0.031	20.575	0.599	0.599	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.010	0.016	19.009	0.516	0.516	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.046	-0.023	20.753	0.518	0.518	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.022	-0.017	22.480	0.487	0.487	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.041	-0.015	25.788	0.460	0.460	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.031	-0.039	23.687	0.312	0.312	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.002	0.013	26.201	0.252	0.252	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.008	0.009	20.775	0.077	0.077	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.074	0.064	21.526	-0.553	-0.553	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.062	0.022	15.168	-0.359	-0.359	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.026	-0.018	14.584	-0.966	-0.966	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.779	-0.874	16.797	-14.173	-14.173	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.014	0.022	16.300	-0.035	-0.035	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.069	-0.043	12.775	-1.071	-1.071	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.020	0.025	13.646	-0.951	-0.951	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.025	0.001	16.146	0.443	0.443	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.005	0.002	10.212	0.140	0.140	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.844	0.927	11.940	17.978	17.978	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.828	-0.906	12.978	-15.892	-15.892	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.007	0.016	14.848	0.554	0.554	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.069	-0.024	8.384	0.021	0.021	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.107	-0.050	12.301	-0.415	-0.415	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.069	-0.045	14.281	1.026	1.026	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.040	0.034	15.954	0.756	0.756	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.021	-0.016	17.086	0.370	0.370	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.094	-0.040	19.747	1.016	1.016	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.030	0.018	22.314	0.527	0.527	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.894	0.974	23.013	12.566	12.566	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.014	0.001	22.441	-0.320	-0.320	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.031	-0.004	18.758	0.399	0.399	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.017	-0.007	21.568	-0.389	-0.389	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.027	-0.005	23.946	-0.112	-0.112	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.006	-0.013	19.325	0.183	0.183	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.018	-0.004	20.547	0.158	0.158	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.063	-0.022	15.209	-0.371	-0.371	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.005	-0.020	12.373	0.631	0.631	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.768	-0.818	13.904	-18.566	-18.566	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.725	-0.815	10.427	-29.076	-29.076	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.782	-0.876	12.558	-23.020	-23.020	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.035	-0.007	15.034	1.550	1.550	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.004	-0.002	13.537	-0.798	-0.798	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.045	-0.004	14.028	1.120	1.120	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.012	0.012	14.566	0.951	0.951	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.688	-0.771	17.646	-16.243	-16.243	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.002	0.005	18.924	0.852	0.852	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.047	0.025	21.300	0.737	0.737	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.884	0.964	19.428	15.014	15.014	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.004	-0.017	23.976	0.827	0.827	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.064	-0.035	24.440	0.379	0.379	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.109	-0.062	26.673	0.458	0.458	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.002	-0.004	28.357	0.421	0.421	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.081	-0.045	26.317	0.276	0.276	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.917	-0.950	29.002	-10.171	-10.171	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.010	-0.035	16.193	0.042	0.042	0.000	0.000	0.000	0.000
306	A	509	HOH	0	0.014	0.012	14.813	-0.028	-0.028	0.000	0.000	0.000	0.000
307	A	511	HOH	0	-0.012	-0.023	16.500	0.111	0.111	0.000	0.000	0.000	0.000
308	A	514	HOH	0	-0.004	-0.006	26.916	0.151	0.151	0.000	0.000	0.000	0.000
309	A	534	HOH	0	-0.026	-0.021	18.065	0.326	0.326	0.000	0.000	0.000	0.000
310	A	535	HOH	0	-0.034	-0.023	2.759	1.152	2.240	0.252	-0.538	-0.803	-0.003
311	A	538	HOH	0	-0.059	-0.055	33.035	0.075	0.075	0.000	0.000	0.000	0.000
312	A	544	HOH	0	-0.057	-0.049	32.832	0.073	0.073	0.000	0.000	0.000	0.000
313	A	551	HOH	0	-0.027	-0.040	18.009	0.466	0.466	0.000	0.000	0.000	0.000
314	A	561	HOH	0	-0.009	-0.029	26.910	-0.145	-0.145	0.000	0.000	0.000	0.000
315	A	564	HOH	0	0.002	-0.003	42.087	0.015	0.015	0.000	0.000	0.000	0.000
316	A	574	HOH	0	-0.060	-0.058	16.594	-0.067	-0.067	0.000	0.000	0.000	0.000
317	A	577	HOH	0	-0.006	-0.007	25.140	-0.108	-0.108	0.000	0.000	0.000	0.000
318	A	584	HOH	0	-0.043	-0.032	18.856	0.092	0.092	0.000	0.000	0.000	0.000
319	A	586	HOH	0	-0.008	-0.009	41.289	0.000	0.000	0.000	0.000	0.000	0.000
320	A	587	HOH	0	-0.012	-0.017	10.209	-0.445	-0.445	0.000	0.000	0.000	0.000
321	A	593	HOH	0	-0.017	-0.008	38.753	-0.015	-0.015	0.000	0.000	0.000	0.000
322	A	598	HOH	0	-0.023	-0.019	36.658	0.095	0.095	0.000	0.000	0.000	0.000
323	A	599	HOH	0	-0.027	-0.035	18.139	0.130	0.130	0.000	0.000	0.000	0.000
324	A	605	HOH	0	-0.010	-0.014	20.371	0.154	0.154	0.000	0.000	0.000	0.000
325	A	606	HOH	0	-0.040	-0.044	14.034	0.299	0.299	0.000	0.000	0.000	0.000
326	A	615	HOH	0	-0.023	-0.018	20.376	-0.062	-0.062	0.000	0.000	0.000	0.000
327	A	622	HOH	0	-0.028	-0.050	15.237	0.161	0.161	0.000	0.000	0.000	0.000
328	A	623	HOH	0	-0.005	-0.004	43.929	-0.063	-0.063	0.000	0.000	0.000	0.000
329	A	632	HOH	0	-0.015	-0.024	13.724	0.619	0.619	0.000	0.000	0.000	0.000
330	A	635	HOH	0	-0.044	-0.044	24.337	0.214	0.214	0.000	0.000	0.000	0.000
331	A	638	HOH	0	0.000	-0.010	18.117	-0.206	-0.206	0.000	0.000	0.000	0.000
332	A	640	HOH	0	0.008	-0.004	17.749	-0.032	-0.032	0.000	0.000	0.000	0.000
333	A	645	HOH	0	-0.008	-0.001	43.393	0.030	0.030	0.000	0.000	0.000	0.000
334	A	646	HOH	0	-0.001	-0.008	20.468	0.152	0.152	0.000	0.000	0.000	0.000
335	A	647	HOH	0	-0.024	-0.027	19.260	0.294	0.294	0.000	0.000	0.000	0.000
336	A	649	HOH	0	-0.001	-0.005	17.485	0.241	0.241	0.000	0.000	0.000	0.000
337	A	662	HOH	0	-0.036	-0.034	26.936	0.008	0.008	0.000	0.000	0.000	0.000
338	A	663	HOH	0	-0.016	-0.011	21.858	0.299	0.299	0.000	0.000	0.000	0.000
339	A	670	HOH	0	-0.060	-0.045	34.659	0.094	0.094	0.000	0.000	0.000	0.000
340	A	672	HOH	0	0.004	-0.006	14.576	-0.047	-0.047	0.000	0.000	0.000	0.000
341	A	678	HOH	0	0.016	-0.001	19.148	-0.109	-0.109	0.000	0.000	0.000	0.000
342	A	704	HOH	0	-0.001	-0.010	6.865	-0.102	-0.102	0.000	0.000	0.000	0.000
343	A	750	HOH	0	0.007	0.000	28.762	0.070	0.070	0.000	0.000	0.000	0.000
344	A	789	HOH	0	-0.015	-0.023	5.305	1.767	1.767	0.000	0.000	0.000	0.000
345	A	799	HOH	0	0.012	0.007	44.795	-0.032	-0.032	0.000	0.000	0.000	0.000
346	A	814	HOH	0	0.021	0.014	48.751	-0.029	-0.029	0.000	0.000	0.000	0.000
347	A	824	HOH	0	0.035	0.027	18.714	0.074	0.074	0.000	0.000	0.000	0.000
348	A	826	HOH	0	0.009	0.002	6.430	-1.782	-1.782	0.000	0.000	0.000	0.000

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