FMO DATABASE

FMODB ID: R1258

Calculation Name: 6M5I-AB-Xray149

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6M5I

Chain ID: AB

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-07-20

Reference: Y.Handa, K. Kato, Y. Kawashima, K. Fukuzawa et.al., FMO calculation for SARS Cov-2 related proteins. To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	229
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2222685.224152
FMO2-HF: Nuclear repulsion	2141601.756254
FMO2-HF: Total energy	-81083.467898
FMO2-MP2: Total energy	-81311.013797

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:82:GLU )

Summations of interaction energy for fragment #1(B:82:GLU )

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.
-35.808	-46.8	35.652	-14.869	-9.789	0.138

Interaction energy analysis for fragmet #1(B:82:GLU )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.051

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].
3	B	84	LYS	1	1.006	1.001	3.297	14.443	16.206	-0.003	-0.748	-1.012	0.000
4	B	85	ARG	1	0.953	0.964	2.881	0.781	1.713	0.103	-0.183	-0.852	0.000
5	B	86	ALA	0	0.062	0.053	3.368	5.063	5.569	0.008	-0.164	-0.349	0.000
6	B	87	LYS	1	1.036	1.002	5.071	6.451	6.576	-0.001	-0.007	-0.116	0.000
7	B	88	VAL	0	-0.073	-0.020	7.659	0.621	0.621	0.000	0.000	0.000	0.000
8	B	89	THR	0	0.039	0.006	6.823	0.926	0.926	0.000	0.000	0.000	0.000
9	B	90	SER	0	0.004	0.029	9.139	-0.150	-0.150	0.000	0.000	0.000	0.000
10	B	91	ALA	0	0.031	0.026	10.802	0.045	0.045	0.000	0.000	0.000	0.000
11	B	92	MET	0	-0.029	-0.013	12.267	0.215	0.215	0.000	0.000	0.000	0.000
12	B	93	GLN	0	0.049	0.006	11.109	0.736	0.736	0.000	0.000	0.000	0.000
13	B	94	THR	0	0.017	-0.003	14.525	-0.123	-0.123	0.000	0.000	0.000	0.000
14	B	95	MET	0	-0.004	0.016	16.678	-0.062	-0.062	0.000	0.000	0.000	0.000
15	B	96	LEU	0	0.017	0.028	16.990	-0.069	-0.069	0.000	0.000	0.000	0.000
16	B	97	PHE	0	0.090	0.026	17.345	-0.104	-0.104	0.000	0.000	0.000	0.000
17	B	98	THR	0	-0.006	0.023	21.132	-0.087	-0.087	0.000	0.000	0.000	0.000
18	B	99	MET	0	-0.054	-0.027	22.478	-0.083	-0.083	0.000	0.000	0.000	0.000
19	B	100	LEU	0	0.000	0.004	21.346	-0.042	-0.042	0.000	0.000	0.000	0.000
20	B	101	ARG	1	0.929	0.945	23.081	-0.792	-0.792	0.000	0.000	0.000	0.000
21	B	102	LYS	1	0.944	0.981	26.168	-0.312	-0.312	0.000	0.000	0.000	0.000
22	B	103	LEU	0	-0.063	-0.027	26.255	-0.040	-0.040	0.000	0.000	0.000	0.000
23	B	104	ASP	-1	-0.948	-0.957	29.792	0.436	0.436	0.000	0.000	0.000	0.000
24	B	105	ASN	0	0.022	0.011	30.601	0.009	0.009	0.000	0.000	0.000	0.000
25	B	106	ASP	-1	-0.813	-0.903	31.365	0.531	0.531	0.000	0.000	0.000	0.000
26	B	107	ALA	0	0.001	0.000	31.731	0.019	0.019	0.000	0.000	0.000	0.000
27	B	108	LEU	0	-0.018	-0.007	26.487	0.070	0.070	0.000	0.000	0.000	0.000
28	B	109	ASN	0	0.048	0.019	27.830	0.108	0.108	0.000	0.000	0.000	0.000
29	B	110	ASN	0	-0.016	0.008	29.273	0.047	0.047	0.000	0.000	0.000	0.000
30	B	111	ILE	0	0.053	0.026	25.175	0.011	0.011	0.000	0.000	0.000	0.000
31	B	112	ILE	0	-0.040	-0.029	23.235	0.082	0.082	0.000	0.000	0.000	0.000
32	B	113	ASN	0	-0.038	-0.022	25.212	0.024	0.024	0.000	0.000	0.000	0.000
33	B	114	ASN	0	0.044	0.026	27.572	-0.026	-0.026	0.000	0.000	0.000	0.000
34	B	115	ALA	0	0.015	0.007	22.712	0.004	0.004	0.000	0.000	0.000	0.000
35	B	116	ARG	1	0.792	0.883	23.003	-0.612	-0.612	0.000	0.000	0.000	0.000
36	B	117	ASP	-1	-0.911	-0.941	24.642	0.621	0.621	0.000	0.000	0.000	0.000
37	B	118	GLY	0	-0.033	-0.008	24.677	-0.029	-0.029	0.000	0.000	0.000	0.000
38	B	119	CYS	0	-0.078	0.020	25.749	0.044	0.044	0.000	0.000	0.000	0.000
39	B	120	VAL	0	0.046	0.036	22.056	0.016	0.016	0.000	0.000	0.000	0.000
40	B	121	PRO	0	-0.028	-0.004	23.527	-0.068	-0.068	0.000	0.000	0.000	0.000
41	B	122	LEU	0	-0.005	-0.023	23.727	0.138	0.138	0.000	0.000	0.000	0.000
42	B	123	ASN	0	-0.070	-0.041	23.888	0.099	0.099	0.000	0.000	0.000	0.000
43	B	124	ILE	0	-0.023	-0.005	23.290	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	125	ILE	0	0.064	0.033	25.548	-0.095	-0.095	0.000	0.000	0.000	0.000
45	B	126	PRO	0	-0.044	0.009	28.393	0.040	0.040	0.000	0.000	0.000	0.000
46	B	127	LEU	0	0.010	-0.012	30.390	-0.052	-0.052	0.000	0.000	0.000	0.000
47	B	128	THR	0	-0.063	-0.035	33.233	-0.031	-0.031	0.000	0.000	0.000	0.000
48	B	129	THR	0	0.060	0.020	36.261	0.002	0.002	0.000	0.000	0.000	0.000
49	B	130	ALA	0	0.037	0.023	38.345	-0.013	-0.013	0.000	0.000	0.000	0.000
50	B	131	ALA	0	-0.079	-0.026	33.216	0.021	0.021	0.000	0.000	0.000	0.000
51	B	132	LYS	1	0.924	0.937	30.335	-1.131	-1.131	0.000	0.000	0.000	0.000
52	B	133	LEU	0	-0.015	-0.003	30.321	0.092	0.092	0.000	0.000	0.000	0.000
53	B	134	MET	0	-0.001	0.027	28.783	-0.012	-0.012	0.000	0.000	0.000	0.000
54	B	135	VAL	0	0.043	0.034	28.024	0.099	0.099	0.000	0.000	0.000	0.000
55	B	136	VAL	0	-0.010	0.009	25.601	-0.058	-0.058	0.000	0.000	0.000	0.000
56	B	137	ILE	0	0.021	0.003	28.813	-0.012	-0.012	0.000	0.000	0.000	0.000
57	B	138	PRO	0	0.010	-0.009	28.586	-0.021	-0.021	0.000	0.000	0.000	0.000
58	B	139	ASP	-1	-0.824	-0.902	30.827	0.457	0.457	0.000	0.000	0.000	0.000
59	B	140	TYR	0	0.057	-0.004	33.752	0.017	0.017	0.000	0.000	0.000	0.000
60	B	141	ASN	0	-0.048	-0.029	34.978	-0.028	-0.028	0.000	0.000	0.000	0.000
61	B	142	THR	0	0.052	0.015	31.455	-0.008	-0.008	0.000	0.000	0.000	0.000
62	B	143	TYR	0	0.075	0.033	34.559	0.010	0.010	0.000	0.000	0.000	0.000
63	B	144	LYS	1	0.903	0.967	36.944	-0.429	-0.429	0.000	0.000	0.000	0.000
64	B	145	ASN	0	-0.034	-0.016	35.031	-0.037	-0.037	0.000	0.000	0.000	0.000
65	B	146	THR	0	-0.065	-0.035	33.529	0.016	0.016	0.000	0.000	0.000	0.000
66	B	147	CYS	0	-0.064	-0.029	36.882	0.024	0.024	0.000	0.000	0.000	0.000
67	B	148	ASP	-1	-0.915	-0.953	39.548	0.378	0.378	0.000	0.000	0.000	0.000
68	B	149	GLY	0	-0.024	0.004	43.332	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	150	THR	0	-0.026	-0.047	43.237	0.008	0.008	0.000	0.000	0.000	0.000
70	B	151	THR	0	0.012	0.034	41.722	0.030	0.030	0.000	0.000	0.000	0.000
71	B	152	PHE	0	-0.021	-0.023	32.290	0.006	0.006	0.000	0.000	0.000	0.000
72	B	153	THR	0	-0.023	-0.025	37.429	0.032	0.032	0.000	0.000	0.000	0.000
73	B	154	TYR	0	0.036	0.029	27.234	0.034	0.034	0.000	0.000	0.000	0.000
74	B	155	ALA	0	0.012	0.011	30.668	0.005	0.005	0.000	0.000	0.000	0.000
75	B	156	SER	0	-0.042	-0.031	32.355	0.000	0.000	0.000	0.000	0.000	0.000
76	B	157	ALA	0	-0.025	-0.008	35.696	-0.020	-0.020	0.000	0.000	0.000	0.000
77	B	158	LEU	0	0.026	0.008	37.112	0.010	0.010	0.000	0.000	0.000	0.000
78	B	159	TRP	0	-0.026	-0.044	32.708	0.050	0.050	0.000	0.000	0.000	0.000
79	B	160	GLU	-1	-0.823	-0.902	38.503	0.494	0.494	0.000	0.000	0.000	0.000
80	B	161	ILE	0	-0.034	-0.030	38.333	0.037	0.037	0.000	0.000	0.000	0.000
81	B	162	GLN	0	-0.083	-0.032	38.571	-0.030	-0.030	0.000	0.000	0.000	0.000
82	B	163	GLN	0	-0.043	-0.018	35.513	-0.056	-0.056	0.000	0.000	0.000	0.000
83	B	164	VAL	0	0.010	0.000	36.211	0.042	0.042	0.000	0.000	0.000	0.000
84	B	165	VAL	0	-0.047	-0.015	33.701	-0.026	-0.026	0.000	0.000	0.000	0.000
85	B	166	ASP	-1	-0.790	-0.924	34.704	0.676	0.676	0.000	0.000	0.000	0.000
86	B	167	ALA	0	0.030	0.011	31.309	0.046	0.046	0.000	0.000	0.000	0.000
87	B	168	ASP	-1	-0.904	-0.908	31.848	0.692	0.692	0.000	0.000	0.000	0.000
88	B	169	SER	0	-0.074	-0.053	32.254	0.011	0.011	0.000	0.000	0.000	0.000
89	B	170	LYS	1	0.880	0.955	34.408	-0.639	-0.639	0.000	0.000	0.000	0.000
90	B	171	ILE	0	-0.017	-0.002	38.057	0.007	0.007	0.000	0.000	0.000	0.000
91	B	172	VAL	0	0.014	0.018	38.493	-0.022	-0.022	0.000	0.000	0.000	0.000
92	B	173	GLN	0	0.002	0.018	41.044	0.016	0.016	0.000	0.000	0.000	0.000
93	B	174	LEU	0	0.021	0.001	42.386	-0.011	-0.011	0.000	0.000	0.000	0.000
94	B	175	SER	0	-0.018	-0.006	43.842	-0.006	-0.006	0.000	0.000	0.000	0.000
95	B	176	GLU	-1	-0.918	-0.958	43.377	0.442	0.442	0.000	0.000	0.000	0.000
96	B	177	ILE	0	-0.009	-0.018	39.156	-0.011	-0.011	0.000	0.000	0.000	0.000
97	B	178	SER	0	-0.033	-0.013	42.216	-0.008	-0.008	0.000	0.000	0.000	0.000
98	B	179	MET	0	0.011	0.020	44.278	0.006	0.006	0.000	0.000	0.000	0.000
99	B	180	ASP	-1	-0.804	-0.864	46.399	0.271	0.271	0.000	0.000	0.000	0.000
100	B	181	ASN	0	-0.009	-0.002	44.481	-0.014	-0.014	0.000	0.000	0.000	0.000
101	B	182	SER	0	0.014	0.016	40.284	0.006	0.006	0.000	0.000	0.000	0.000
102	B	183	PRO	0	-0.016	0.000	39.943	0.026	0.026	0.000	0.000	0.000	0.000
103	B	184	ASN	0	-0.063	-0.035	40.661	-0.010	-0.010	0.000	0.000	0.000	0.000
104	B	185	LEU	0	-0.033	0.003	38.582	0.014	0.014	0.000	0.000	0.000	0.000
105	B	186	ALA	0	0.016	0.012	35.253	-0.006	-0.006	0.000	0.000	0.000	0.000
106	B	187	TRP	0	-0.014	0.006	33.042	0.055	0.055	0.000	0.000	0.000	0.000
107	B	188	PRO	0	-0.026	-0.024	28.087	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	189	LEU	0	0.021	0.012	31.337	0.008	0.008	0.000	0.000	0.000	0.000
109	B	190	ILE	0	-0.006	-0.009	28.785	0.062	0.062	0.000	0.000	0.000	0.000
110	B	191	VAL	0	0.035	0.035	32.193	-0.042	-0.042	0.000	0.000	0.000	0.000
111	B	192	THR	0	-0.043	-0.040	32.713	0.087	0.087	0.000	0.000	0.000	0.000
112	B	193	ALA	0	0.012	0.012	34.364	-0.053	-0.053	0.000	0.000	0.000	0.000
113	B	194	LEU	0	-0.014	-0.006	35.418	0.061	0.061	0.000	0.000	0.000	0.000
114	B	195	ARG	1	0.892	0.967	32.644	-0.840	-0.840	0.000	0.000	0.000	0.000
115	B	196	ALA	-1	-0.896	-0.932	38.136	0.573	0.573	0.000	0.000	0.000	0.000
116	A	1	SER	1	0.831	0.890	36.267	-0.405	-0.405	0.000	0.000	0.000	0.000
117	A	2	LYS	1	1.102	1.067	31.833	-0.477	-0.477	0.000	0.000	0.000	0.000
118	A	3	MET	0	-0.050	0.024	31.729	0.055	0.055	0.000	0.000	0.000	0.000
119	A	4	SER	0	-0.029	-0.039	31.606	0.032	0.032	0.000	0.000	0.000	0.000
120	A	5	ASP	-1	-0.817	-0.906	28.678	0.508	0.508	0.000	0.000	0.000	0.000
121	A	6	VAL	0	-0.005	0.011	27.119	0.072	0.072	0.000	0.000	0.000	0.000
122	A	7	LYS	1	0.820	0.907	26.530	-0.611	-0.611	0.000	0.000	0.000	0.000
123	A	8	CYS	0	-0.003	0.017	24.641	0.107	0.107	0.000	0.000	0.000	0.000
124	A	9	THR	0	0.041	-0.017	22.729	0.101	0.101	0.000	0.000	0.000	0.000
125	A	10	SER	0	-0.017	-0.003	21.577	0.175	0.175	0.000	0.000	0.000	0.000
126	A	11	VAL	0	0.025	0.005	20.653	0.197	0.197	0.000	0.000	0.000	0.000
127	A	12	VAL	0	-0.037	-0.014	17.592	0.224	0.224	0.000	0.000	0.000	0.000
128	A	13	LEU	0	0.013	0.001	16.922	0.318	0.318	0.000	0.000	0.000	0.000
129	A	14	LEU	0	-0.013	0.009	16.747	0.389	0.389	0.000	0.000	0.000	0.000
130	A	15	SER	0	0.053	0.013	14.009	0.382	0.382	0.000	0.000	0.000	0.000
131	A	16	VAL	0	-0.024	-0.014	12.706	0.646	0.646	0.000	0.000	0.000	0.000
132	A	17	LEU	0	0.016	0.001	11.810	0.939	0.939	0.000	0.000	0.000	0.000
133	A	18	GLN	0	-0.083	-0.039	11.412	1.324	1.324	0.000	0.000	0.000	0.000
134	A	19	GLN	0	-0.022	-0.022	7.563	-0.041	-0.041	0.000	0.000	0.000	0.000
135	A	20	LEU	0	-0.066	-0.013	7.215	3.079	3.079	0.000	0.000	0.000	0.000
136	A	21	ARG	1	0.820	0.894	2.287	-45.933	-43.096	1.312	-1.991	-2.159	0.028
137	A	22	VAL	0	0.083	0.036	9.873	-0.656	-0.656	0.000	0.000	0.000	0.000
138	A	23	GLU	-1	-0.875	-0.924	13.426	3.935	3.935	0.000	0.000	0.000	0.000
139	A	24	SER	0	-0.036	-0.008	12.687	-0.179	-0.179	0.000	0.000	0.000	0.000
140	A	25	SER	0	0.042	0.033	14.597	-0.290	-0.290	0.000	0.000	0.000	0.000
141	A	26	SER	0	0.049	0.035	17.368	-0.202	-0.202	0.000	0.000	0.000	0.000
142	A	27	LYS	1	0.839	0.887	19.889	-1.834	-1.834	0.000	0.000	0.000	0.000
143	A	28	LEU	0	0.122	0.061	17.068	-0.139	-0.139	0.000	0.000	0.000	0.000
144	A	29	TRP	0	0.078	0.042	15.623	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	30	ALA	0	-0.013	-0.004	19.142	-0.182	-0.182	0.000	0.000	0.000	0.000
146	A	31	GLN	0	0.002	-0.001	22.738	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	32	CYS	0	-0.005	0.009	19.657	-0.082	-0.082	0.000	0.000	0.000	0.000
148	A	33	VAL	0	0.018	0.005	20.258	-0.135	-0.135	0.000	0.000	0.000	0.000
149	A	34	GLN	0	0.017	0.019	22.520	-0.110	-0.110	0.000	0.000	0.000	0.000
150	A	35	LEU	0	-0.025	-0.027	24.264	-0.114	-0.114	0.000	0.000	0.000	0.000
151	A	36	HIS	0	0.002	-0.006	22.284	-0.094	-0.094	0.000	0.000	0.000	0.000
152	A	37	ASN	0	-0.038	-0.036	24.601	-0.066	-0.066	0.000	0.000	0.000	0.000
153	A	38	ASP	-1	-0.824	-0.890	27.266	0.941	0.941	0.000	0.000	0.000	0.000
154	A	39	ILE	0	-0.028	-0.015	26.890	-0.101	-0.101	0.000	0.000	0.000	0.000
155	A	40	LEU	0	-0.040	-0.014	25.254	-0.102	-0.102	0.000	0.000	0.000	0.000
156	A	41	LEU	0	-0.003	0.000	29.257	-0.096	-0.096	0.000	0.000	0.000	0.000
157	A	42	ALA	0	0.028	0.058	32.100	-0.060	-0.060	0.000	0.000	0.000	0.000
158	A	43	LYS	1	0.948	0.960	34.046	-0.509	-0.509	0.000	0.000	0.000	0.000
159	A	44	ASP	-1	-0.838	-0.945	37.067	0.518	0.518	0.000	0.000	0.000	0.000
160	A	45	THR	0	0.015	-0.029	34.802	0.025	0.025	0.000	0.000	0.000	0.000
161	A	46	THR	0	-0.029	0.001	34.345	0.033	0.033	0.000	0.000	0.000	0.000
162	A	47	GLU	-1	-0.787	-0.901	33.874	0.809	0.809	0.000	0.000	0.000	0.000
163	A	48	ALA	0	-0.016	-0.015	31.210	0.063	0.063	0.000	0.000	0.000	0.000
164	A	49	PHE	0	-0.002	-0.021	29.990	0.067	0.067	0.000	0.000	0.000	0.000
165	A	50	GLU	-1	-0.858	-0.905	30.311	0.768	0.768	0.000	0.000	0.000	0.000
166	A	51	LYS	1	0.797	0.884	28.815	-0.858	-0.858	0.000	0.000	0.000	0.000
167	A	52	MET	0	-0.047	-0.019	23.374	0.156	0.156	0.000	0.000	0.000	0.000
168	A	53	VAL	0	0.015	0.007	25.571	0.099	0.099	0.000	0.000	0.000	0.000
169	A	54	SER	0	-0.012	-0.013	26.017	0.047	0.047	0.000	0.000	0.000	0.000
170	A	55	LEU	0	-0.015	0.014	20.957	0.125	0.125	0.000	0.000	0.000	0.000
171	A	56	LEU	0	0.014	0.002	20.520	0.206	0.206	0.000	0.000	0.000	0.000
172	A	57	SER	0	-0.030	-0.033	21.130	0.127	0.127	0.000	0.000	0.000	0.000
173	A	58	VAL	0	0.041	0.010	17.969	0.082	0.082	0.000	0.000	0.000	0.000
174	A	59	LEU	0	0.008	0.003	14.844	0.231	0.231	0.000	0.000	0.000	0.000
175	A	60	LEU	0	-0.017	-0.011	17.675	0.154	0.154	0.000	0.000	0.000	0.000
176	A	61	SER	0	-0.012	0.020	19.810	-0.069	-0.069	0.000	0.000	0.000	0.000
177	A	62	MET	0	-0.097	-0.044	13.269	0.099	0.099	0.000	0.000	0.000	0.000
178	A	63	GLN	0	0.057	0.052	16.506	-0.186	-0.186	0.000	0.000	0.000	0.000
179	A	64	GLY	0	-0.007	-0.005	13.192	-0.106	-0.106	0.000	0.000	0.000	0.000
180	A	65	ALA	0	-0.055	-0.019	11.160	0.103	0.103	0.000	0.000	0.000	0.000
181	A	66	VAL	0	0.026	0.008	11.667	0.167	0.167	0.000	0.000	0.000	0.000
182	A	67	ASP	-1	-0.771	-0.859	14.137	1.062	1.062	0.000	0.000	0.000	0.000
183	A	68	ILE	0	0.059	0.000	16.225	-0.156	-0.156	0.000	0.000	0.000	0.000
184	A	69	ASN	0	0.026	0.024	18.750	-0.219	-0.219	0.000	0.000	0.000	0.000
185	A	70	LYS	1	0.910	0.933	14.943	-1.140	-1.140	0.000	0.000	0.000	0.000
186	A	71	LEU	0	-0.015	0.001	13.735	-0.092	-0.092	0.000	0.000	0.000	0.000
187	A	72	CYS	0	-0.100	-0.068	17.077	-0.175	-0.175	0.000	0.000	0.000	0.000
188	A	73	GLU	-1	-0.946	-0.962	18.559	0.029	0.029	0.000	0.000	0.000	0.000
189	A	74	GLU	-1	-0.877	-0.942	14.344	-0.413	-0.413	0.000	0.000	0.000	0.000
190	A	75	MET	0	-0.122	-0.051	18.782	-0.069	-0.069	0.000	0.000	0.000	0.000
191	A	76	LEU	0	-0.057	-0.026	21.128	-0.057	-0.057	0.000	0.000	0.000	0.000
192	A	77	ASP	-1	-0.871	-0.920	20.811	-0.412	-0.412	0.000	0.000	0.000	0.000
193	A	78	ASN	0	-0.117	-0.043	20.009	-0.135	-0.135	0.000	0.000	0.000	0.000
194	A	79	ARG	1	0.865	0.915	22.464	0.255	0.255	0.000	0.000	0.000	0.000
195	A	80	ALA	0	-0.073	-0.025	25.579	0.038	0.038	0.000	0.000	0.000	0.000
196	A	81	THR	-1	-0.915	-0.950	20.511	-0.552	-0.552	0.000	0.000	0.000	0.000
197	B	301	HOH	0	-0.005	-0.020	45.214	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	302	HOH	0	0.011	0.007	34.017	0.001	0.001	0.000	0.000	0.000	0.000
199	B	303	HOH	0	-0.036	-0.036	1.731	-14.325	-20.491	14.860	-5.593	-3.101	0.052
200	B	304	HOH	0	0.016	0.006	34.739	0.013	0.013	0.000	0.000	0.000	0.000
201	B	305	HOH	0	-0.008	-0.015	40.831	0.000	0.000	0.000	0.000	0.000	0.000
202	B	306	HOH	0	0.072	0.041	38.016	0.014	0.014	0.000	0.000	0.000	0.000
203	B	307	HOH	0	-0.013	-0.039	26.568	0.004	0.004	0.000	0.000	0.000	0.000
204	B	308	HOH	0	-0.032	-0.031	28.262	0.007	0.007	0.000	0.000	0.000	0.000
205	B	309	HOH	0	0.012	0.005	23.767	0.000	0.000	0.000	0.000	0.000	0.000
206	B	310	HOH	0	-0.054	-0.044	33.754	0.007	0.007	0.000	0.000	0.000	0.000
207	B	311	HOH	0	0.002	-0.009	20.384	0.054	0.054	0.000	0.000	0.000	0.000
208	B	312	HOH	0	-0.057	-0.048	49.573	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	313	HOH	0	0.006	0.000	34.995	-0.011	-0.011	0.000	0.000	0.000	0.000
210	B	314	HOH	0	0.019	0.000	34.353	0.012	0.012	0.000	0.000	0.000	0.000
211	B	315	HOH	0	-0.063	-0.050	34.999	-0.004	-0.004	0.000	0.000	0.000	0.000
212	B	316	HOH	0	-0.070	-0.046	51.808	-0.006	-0.006	0.000	0.000	0.000	0.000
213	B	317	HOH	0	0.002	-0.004	28.597	0.017	0.017	0.000	0.000	0.000	0.000
214	B	318	HOH	0	-0.064	-0.039	37.618	-0.015	-0.015	0.000	0.000	0.000	0.000
215	B	319	HOH	0	0.004	0.005	40.246	0.008	0.008	0.000	0.000	0.000	0.000
216	B	320	HOH	0	0.015	-0.014	20.765	0.049	0.049	0.000	0.000	0.000	0.000
217	B	321	HOH	0	0.003	-0.045	29.769	0.022	0.022	0.000	0.000	0.000	0.000
218	A	101	HOH	0	-0.057	-0.044	17.139	-0.124	-0.124	0.000	0.000	0.000	0.000
219	A	102	HOH	0	-0.025	-0.015	1.615	-12.934	-23.923	19.373	-6.183	-2.200	0.058
220	A	103	HOH	0	-0.038	-0.036	17.733	-0.127	-0.127	0.000	0.000	0.000	0.000
221	A	104	HOH	0	0.008	-0.001	34.902	0.002	0.002	0.000	0.000	0.000	0.000
222	A	105	HOH	0	-0.064	-0.050	36.428	0.011	0.011	0.000	0.000	0.000	0.000
223	A	106	HOH	0	0.046	0.032	27.440	0.024	0.024	0.000	0.000	0.000	0.000
224	A	107	HOH	0	-0.028	-0.022	14.972	-0.113	-0.113	0.000	0.000	0.000	0.000
225	A	108	HOH	0	-0.025	-0.023	22.114	-0.059	-0.059	0.000	0.000	0.000	0.000
226	A	109	HOH	0	0.028	0.021	14.109	-0.121	-0.121	0.000	0.000	0.000	0.000
227	A	110	HOH	0	-0.049	-0.034	23.606	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	111	HOH	0	-0.022	-0.023	21.842	0.032	0.032	0.000	0.000	0.000	0.000
229	A	112	HOH	0	-0.032	-0.021	29.102	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:82:GLU )