FMO DATABASE

FMODB ID: LJJL9

Calculation Name: 7RBS-E-Xray89

Preferred Name:

Target Type:

Ligand Name: zinc ion

ligand 3-letter code: ZN

PDB ID: 7RBS

Chain ID: E

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-10-07

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	320
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4534780.443734
FMO2-HF: Nuclear repulsion	4407918.924873
FMO2-HF: Total energy	-126861.518861
FMO2-MP2: Total energy	-127223.890832

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(E:2:VAL )

Summations of interaction energy for fragment #1(E:2:VAL )

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.
-4.922	-1.559	0.292	-1.464	-2.191	-0.007

Interaction energy analysis for fragmet #1(E:2:VAL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.013

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	E	4	THR	0	0.025	0.004	2.987	-1.527	0.349	0.038	-0.736	-1.178	0.001
4	E	5	ILE	0	-0.022	-0.011	5.451	0.406	0.406	0.000	0.000	0.000	0.000
5	E	6	LYS	1	0.878	0.926	9.253	0.136	0.136	0.000	0.000	0.000	0.000
6	E	7	VAL	0	-0.026	0.001	11.903	0.082	0.082	0.000	0.000	0.000	0.000
7	E	8	PHE	0	0.018	0.006	14.610	-0.050	-0.050	0.000	0.000	0.000	0.000
8	E	9	THR	0	0.006	0.012	16.191	0.021	0.021	0.000	0.000	0.000	0.000
9	E	10	THR	0	0.032	0.005	18.781	0.000	0.000	0.000	0.000	0.000	0.000
10	E	11	VAL	0	0.028	0.010	22.608	0.007	0.007	0.000	0.000	0.000	0.000
11	E	12	ASP	-1	-0.731	-0.848	25.684	-0.085	-0.085	0.000	0.000	0.000	0.000
12	E	13	ASN	0	-0.092	-0.042	25.616	0.008	0.008	0.000	0.000	0.000	0.000
13	E	14	ILE	0	-0.053	-0.019	26.676	0.007	0.007	0.000	0.000	0.000	0.000
14	E	15	ASN	0	-0.041	-0.031	25.808	-0.006	-0.006	0.000	0.000	0.000	0.000
15	E	16	LEU	0	-0.046	-0.008	21.318	-0.002	-0.002	0.000	0.000	0.000	0.000
16	E	17	HIS	0	0.002	-0.006	18.787	-0.023	-0.023	0.000	0.000	0.000	0.000
17	E	18	THR	0	-0.057	-0.022	15.056	0.003	0.003	0.000	0.000	0.000	0.000
18	E	19	GLN	0	-0.006	0.002	12.348	-0.070	-0.070	0.000	0.000	0.000	0.000
19	E	20	VAL	0	-0.023	-0.027	6.469	0.032	0.032	0.000	0.000	0.000	0.000
20	E	21	VAL	0	0.000	0.013	8.069	-0.103	-0.103	0.000	0.000	0.000	0.000
21	E	22	ASP	-1	-0.769	-0.872	2.908	-3.466	-1.979	0.254	-0.728	-1.013	-0.008
22	E	23	MET	0	-0.013	0.005	5.468	0.477	0.477	0.000	0.000	0.000	0.000
23	E	24	SER	0	-0.091	-0.064	4.804	0.362	0.362	0.000	0.000	0.000	0.000
24	E	25	MET	0	-0.011	0.003	5.355	0.078	0.078	0.000	0.000	0.000	0.000
25	E	26	THR	0	-0.042	-0.048	9.089	0.028	0.028	0.000	0.000	0.000	0.000
26	E	27	TYR	0	0.074	0.019	12.087	-0.081	-0.081	0.000	0.000	0.000	0.000
27	E	28	GLY	0	-0.008	-0.010	13.958	-0.042	-0.042	0.000	0.000	0.000	0.000
28	E	29	GLN	0	-0.085	-0.037	11.846	0.004	0.004	0.000	0.000	0.000	0.000
29	E	30	GLN	0	-0.018	-0.005	8.743	-0.183	-0.183	0.000	0.000	0.000	0.000
30	E	31	PHE	0	0.034	0.007	12.404	-0.022	-0.022	0.000	0.000	0.000	0.000
31	E	32	GLY	0	0.021	0.031	15.943	0.015	0.015	0.000	0.000	0.000	0.000
32	E	33	PRO	0	-0.055	-0.044	18.400	0.006	0.006	0.000	0.000	0.000	0.000
33	E	34	THR	0	0.016	0.008	17.013	-0.021	-0.021	0.000	0.000	0.000	0.000
34	E	35	TYR	0	-0.049	-0.031	19.984	0.019	0.019	0.000	0.000	0.000	0.000
35	E	36	LEU	0	0.007	0.006	19.294	-0.011	-0.011	0.000	0.000	0.000	0.000
36	E	37	ASP	-1	-0.841	-0.904	22.297	0.009	0.009	0.000	0.000	0.000	0.000
37	E	38	GLY	0	0.051	0.012	25.923	0.009	0.009	0.000	0.000	0.000	0.000
38	E	39	ALA	0	-0.074	-0.028	23.962	0.002	0.002	0.000	0.000	0.000	0.000
39	E	40	ASP	-1	-0.809	-0.881	22.227	-0.021	-0.021	0.000	0.000	0.000	0.000
40	E	41	VAL	0	-0.016	-0.008	18.248	0.020	0.020	0.000	0.000	0.000	0.000
41	E	42	THR	0	0.030	0.000	17.500	-0.010	-0.010	0.000	0.000	0.000	0.000
42	E	43	LYS	1	0.907	0.943	16.818	-0.002	-0.002	0.000	0.000	0.000	0.000
43	E	44	ILE	0	0.014	0.015	15.966	0.035	0.035	0.000	0.000	0.000	0.000
44	E	45	LYS	1	0.881	0.942	10.053	-0.461	-0.461	0.000	0.000	0.000	0.000
45	E	46	PRO	0	0.016	0.017	9.830	0.041	0.041	0.000	0.000	0.000	0.000
46	E	47	HIS	0	0.008	0.007	11.364	0.095	0.095	0.000	0.000	0.000	0.000
47	E	48	ASN	0	0.045	-0.006	11.709	-0.005	-0.005	0.000	0.000	0.000	0.000
48	E	49	SER	0	-0.039	-0.012	13.781	-0.047	-0.047	0.000	0.000	0.000	0.000
49	E	50	HIS	0	0.040	0.024	14.387	-0.031	-0.031	0.000	0.000	0.000	0.000
50	E	51	GLU	-1	-0.775	-0.871	12.427	-0.237	-0.237	0.000	0.000	0.000	0.000
51	E	52	GLY	0	-0.014	-0.001	15.169	0.021	0.021	0.000	0.000	0.000	0.000
52	E	53	LYS	1	0.869	0.941	17.104	-0.018	-0.018	0.000	0.000	0.000	0.000
53	E	54	THR	0	0.012	0.003	17.905	-0.031	-0.031	0.000	0.000	0.000	0.000
54	E	55	PHE	0	-0.053	-0.029	16.521	0.027	0.027	0.000	0.000	0.000	0.000
55	E	56	TYR	0	0.043	0.016	19.966	-0.016	-0.016	0.000	0.000	0.000	0.000
56	E	57	VAL	0	0.005	-0.001	18.236	0.004	0.004	0.000	0.000	0.000	0.000
57	E	58	LEU	0	-0.013	-0.014	21.539	0.012	0.012	0.000	0.000	0.000	0.000
58	E	59	PRO	0	0.008	0.001	22.967	-0.014	-0.014	0.000	0.000	0.000	0.000
59	E	60	ASN	0	-0.078	-0.034	20.009	0.004	0.004	0.000	0.000	0.000	0.000
60	E	61	ASP	-1	-0.779	-0.893	22.078	-0.199	-0.199	0.000	0.000	0.000	0.000
61	E	62	ASP	-1	-0.851	-0.929	24.252	-0.120	-0.120	0.000	0.000	0.000	0.000
62	E	63	THR	0	-0.028	-0.010	24.077	0.012	0.012	0.000	0.000	0.000	0.000
63	E	64	LEU	0	0.005	0.012	21.173	0.014	0.014	0.000	0.000	0.000	0.000
64	E	65	ARG	1	0.855	0.913	25.759	0.136	0.136	0.000	0.000	0.000	0.000
65	E	66	VAL	0	0.014	0.015	28.950	0.010	0.010	0.000	0.000	0.000	0.000
66	E	67	GLU	-1	-0.808	-0.901	25.430	-0.130	-0.130	0.000	0.000	0.000	0.000
67	E	68	ALA	0	-0.020	-0.018	28.336	0.008	0.008	0.000	0.000	0.000	0.000
68	E	69	PHE	0	-0.039	-0.013	30.091	0.009	0.009	0.000	0.000	0.000	0.000
69	E	70	GLU	-1	-0.875	-0.945	32.996	-0.064	-0.064	0.000	0.000	0.000	0.000
70	E	71	TYR	0	-0.067	-0.050	31.691	0.006	0.006	0.000	0.000	0.000	0.000
71	E	72	TYR	0	-0.055	-0.063	28.964	0.010	0.010	0.000	0.000	0.000	0.000
72	E	73	HIS	0	-0.058	-0.010	34.984	0.008	0.008	0.000	0.000	0.000	0.000
73	E	74	THR	0	0.021	-0.007	34.565	0.004	0.004	0.000	0.000	0.000	0.000
74	E	75	THR	0	0.026	0.014	33.959	-0.003	-0.003	0.000	0.000	0.000	0.000
75	E	76	ASP	-1	-0.803	-0.853	33.631	-0.046	-0.046	0.000	0.000	0.000	0.000
76	E	77	PRO	0	0.024	0.005	30.400	-0.001	-0.001	0.000	0.000	0.000	0.000
77	E	78	SER	0	-0.072	-0.060	29.851	0.000	0.000	0.000	0.000	0.000	0.000
78	E	79	PHE	0	0.003	0.010	31.653	0.004	0.004	0.000	0.000	0.000	0.000
79	E	80	LEU	0	0.055	0.019	26.857	0.006	0.006	0.000	0.000	0.000	0.000
80	E	81	GLY	0	0.026	0.029	28.061	0.005	0.005	0.000	0.000	0.000	0.000
81	E	82	ARG	1	0.826	0.893	29.015	0.039	0.039	0.000	0.000	0.000	0.000
82	E	83	TYR	0	0.012	-0.011	30.112	0.005	0.005	0.000	0.000	0.000	0.000
83	E	84	MET	0	-0.031	0.000	26.230	0.007	0.007	0.000	0.000	0.000	0.000
84	E	85	SER	0	-0.031	-0.019	29.218	0.010	0.010	0.000	0.000	0.000	0.000
85	E	86	ALA	0	0.008	0.004	30.907	0.007	0.007	0.000	0.000	0.000	0.000
86	E	87	LEU	0	0.043	0.012	29.035	0.005	0.005	0.000	0.000	0.000	0.000
87	E	88	ASN	0	-0.026	-0.018	28.302	0.008	0.008	0.000	0.000	0.000	0.000
88	E	89	HIS	0	0.020	-0.004	30.836	0.010	0.010	0.000	0.000	0.000	0.000
89	E	90	THR	0	0.041	0.018	34.572	0.003	0.003	0.000	0.000	0.000	0.000
90	E	91	LYS	1	0.847	0.933	27.716	-0.021	-0.021	0.000	0.000	0.000	0.000
91	E	92	LYS	1	0.811	0.928	32.325	-0.026	-0.026	0.000	0.000	0.000	0.000
92	E	93	TRP	0	-0.062	-0.027	35.628	0.001	0.001	0.000	0.000	0.000	0.000
93	E	94	LYS	1	0.927	0.951	38.070	-0.026	-0.026	0.000	0.000	0.000	0.000
94	E	95	TYR	0	0.033	0.001	37.969	-0.002	-0.002	0.000	0.000	0.000	0.000
95	E	96	PRO	0	-0.014	0.009	43.074	0.000	0.000	0.000	0.000	0.000	0.000
96	E	97	GLN	0	0.024	-0.016	45.313	-0.001	-0.001	0.000	0.000	0.000	0.000
97	E	98	VAL	0	-0.036	-0.019	48.552	0.001	0.001	0.000	0.000	0.000	0.000
98	E	99	ASN	0	0.002	-0.001	51.771	-0.001	-0.001	0.000	0.000	0.000	0.000
99	E	100	GLY	0	0.033	0.025	48.364	-0.001	-0.001	0.000	0.000	0.000	0.000
100	E	101	LEU	0	-0.039	-0.001	48.875	-0.002	-0.002	0.000	0.000	0.000	0.000
101	E	102	THR	0	0.000	-0.008	43.012	0.003	0.003	0.000	0.000	0.000	0.000
102	E	103	SER	0	0.014	-0.008	46.485	-0.002	-0.002	0.000	0.000	0.000	0.000
103	E	104	ILE	0	-0.011	-0.019	42.529	0.000	0.000	0.000	0.000	0.000	0.000
104	E	105	LYS	1	0.912	0.961	44.436	-0.023	-0.023	0.000	0.000	0.000	0.000
105	E	106	TRP	0	0.007	0.010	44.714	0.001	0.001	0.000	0.000	0.000	0.000
106	E	107	ALA	0	-0.001	-0.014	41.997	0.003	0.003	0.000	0.000	0.000	0.000
107	E	108	ASP	-1	-0.828	-0.891	39.764	0.017	0.017	0.000	0.000	0.000	0.000
108	E	109	ASN	0	-0.032	-0.022	43.085	-0.001	-0.001	0.000	0.000	0.000	0.000
109	E	110	ASN	0	0.048	0.028	42.747	-0.002	-0.002	0.000	0.000	0.000	0.000
110	E	111	SER	0	0.019	0.024	45.334	-0.002	-0.002	0.000	0.000	0.000	0.000
111	E	112	TYR	0	0.061	0.029	43.998	-0.002	-0.002	0.000	0.000	0.000	0.000
112	E	113	LEU	0	0.043	0.021	41.878	-0.001	-0.001	0.000	0.000	0.000	0.000
113	E	114	ALA	0	-0.012	-0.004	45.926	-0.001	-0.001	0.000	0.000	0.000	0.000
114	E	115	THR	0	0.020	0.007	47.341	-0.001	-0.001	0.000	0.000	0.000	0.000
115	E	116	ALA	0	0.023	0.028	46.961	-0.001	-0.001	0.000	0.000	0.000	0.000
116	E	117	LEU	0	0.016	0.000	43.260	-0.002	-0.002	0.000	0.000	0.000	0.000
117	E	118	LEU	0	-0.029	-0.012	46.586	-0.001	-0.001	0.000	0.000	0.000	0.000
118	E	119	THR	0	-0.013	-0.018	49.776	0.000	0.000	0.000	0.000	0.000	0.000
119	E	120	LEU	0	0.010	-0.001	45.556	-0.001	-0.001	0.000	0.000	0.000	0.000
120	E	121	GLN	0	-0.076	-0.036	46.851	-0.001	-0.001	0.000	0.000	0.000	0.000
121	E	122	GLN	0	-0.061	-0.025	49.233	0.000	0.000	0.000	0.000	0.000	0.000
122	E	123	ILE	0	-0.023	0.008	51.435	0.000	0.000	0.000	0.000	0.000	0.000
123	E	124	GLU	-1	-0.906	-0.945	51.506	-0.017	-0.017	0.000	0.000	0.000	0.000
124	E	125	LEU	0	0.026	0.002	47.768	0.000	0.000	0.000	0.000	0.000	0.000
125	E	126	LYS	1	0.924	0.976	44.492	0.037	0.037	0.000	0.000	0.000	0.000
126	E	127	PHE	0	0.027	-0.001	42.539	0.000	0.000	0.000	0.000	0.000	0.000
127	E	128	ASN	0	0.028	0.008	43.072	-0.001	-0.001	0.000	0.000	0.000	0.000
128	E	129	PRO	0	0.077	0.039	38.118	-0.002	-0.002	0.000	0.000	0.000	0.000
129	E	130	PRO	0	-0.034	-0.007	35.627	0.004	0.004	0.000	0.000	0.000	0.000
130	E	131	ALA	0	0.038	0.038	34.427	0.003	0.003	0.000	0.000	0.000	0.000
131	E	132	LEU	0	-0.061	-0.038	35.714	0.004	0.004	0.000	0.000	0.000	0.000
132	E	133	GLN	0	-0.021	-0.013	39.143	0.005	0.005	0.000	0.000	0.000	0.000
133	E	134	ASP	-1	-0.800	-0.872	34.741	-0.044	-0.044	0.000	0.000	0.000	0.000
134	E	135	ALA	0	-0.042	-0.031	36.150	0.004	0.004	0.000	0.000	0.000	0.000
135	E	136	TYR	0	-0.023	-0.002	37.660	0.004	0.004	0.000	0.000	0.000	0.000
136	E	137	TYR	0	0.013	-0.005	40.545	0.003	0.003	0.000	0.000	0.000	0.000
137	E	138	ARG	1	0.822	0.885	31.341	0.020	0.020	0.000	0.000	0.000	0.000
138	E	139	ALA	0	0.011	0.009	38.941	0.003	0.003	0.000	0.000	0.000	0.000
139	E	140	ARG	1	0.867	0.948	40.900	0.014	0.014	0.000	0.000	0.000	0.000
140	E	141	ALA	0	-0.025	-0.012	40.774	0.002	0.002	0.000	0.000	0.000	0.000
141	E	142	GLY	0	0.002	0.002	41.803	0.002	0.002	0.000	0.000	0.000	0.000
142	E	143	GLU	-1	-0.867	-0.893	34.654	-0.005	-0.005	0.000	0.000	0.000	0.000
143	E	144	ALA	0	0.045	0.010	37.955	-0.004	-0.004	0.000	0.000	0.000	0.000
144	E	145	ALA	0	-0.015	0.009	34.896	-0.001	-0.001	0.000	0.000	0.000	0.000
145	E	146	ASN	0	0.071	0.037	31.388	-0.002	-0.002	0.000	0.000	0.000	0.000
146	E	147	PHE	0	0.057	0.037	34.945	-0.001	-0.001	0.000	0.000	0.000	0.000
147	E	148	CYS	0	-0.016	-0.009	38.450	-0.001	-0.001	0.000	0.000	0.000	0.000
148	E	149	ALA	0	-0.013	0.003	34.229	0.001	0.001	0.000	0.000	0.000	0.000
149	E	150	LEU	0	0.020	0.016	33.674	-0.001	-0.001	0.000	0.000	0.000	0.000
150	E	151	ILE	0	-0.012	-0.006	36.878	-0.001	-0.001	0.000	0.000	0.000	0.000
151	E	152	LEU	0	-0.022	-0.004	38.090	0.000	0.000	0.000	0.000	0.000	0.000
152	E	153	ALA	0	0.024	0.017	35.236	0.000	0.000	0.000	0.000	0.000	0.000
153	E	154	TYR	0	-0.045	-0.062	37.121	-0.001	-0.001	0.000	0.000	0.000	0.000
154	E	155	CYS	0	-0.086	-0.029	39.812	0.000	0.000	0.000	0.000	0.000	0.000
155	E	156	ASN	0	-0.061	-0.024	38.868	0.001	0.001	0.000	0.000	0.000	0.000
156	E	157	LYS	1	0.859	0.946	40.519	0.007	0.007	0.000	0.000	0.000	0.000
157	E	158	THR	0	-0.055	-0.050	37.053	-0.001	-0.001	0.000	0.000	0.000	0.000
158	E	159	VAL	0	-0.003	-0.020	36.787	0.001	0.001	0.000	0.000	0.000	0.000
159	E	160	GLY	0	0.005	0.012	39.290	0.002	0.002	0.000	0.000	0.000	0.000
160	E	161	GLU	-1	-0.812	-0.862	41.582	-0.004	-0.004	0.000	0.000	0.000	0.000
161	E	162	LEU	0	0.013	0.001	44.204	0.000	0.000	0.000	0.000	0.000	0.000
162	E	163	GLY	0	0.033	-0.004	47.305	-0.002	-0.002	0.000	0.000	0.000	0.000
163	E	164	ASP	-1	-0.804	-0.888	48.542	-0.006	-0.006	0.000	0.000	0.000	0.000
164	E	165	VAL	0	0.005	-0.001	50.023	-0.001	-0.001	0.000	0.000	0.000	0.000
165	E	166	ARG	1	0.914	0.943	50.828	0.007	0.007	0.000	0.000	0.000	0.000
166	E	167	GLU	-1	-0.941	-0.965	48.583	-0.012	-0.012	0.000	0.000	0.000	0.000
167	E	168	THR	0	-0.009	-0.025	45.451	-0.002	-0.002	0.000	0.000	0.000	0.000
168	E	169	MET	0	-0.029	-0.023	47.225	-0.002	-0.002	0.000	0.000	0.000	0.000
169	E	170	SER	0	-0.013	0.002	49.683	-0.001	-0.001	0.000	0.000	0.000	0.000
170	E	171	TYR	0	-0.007	0.000	44.865	-0.002	-0.002	0.000	0.000	0.000	0.000
171	E	172	LEU	0	-0.016	-0.015	42.910	-0.002	-0.002	0.000	0.000	0.000	0.000
172	E	173	PHE	0	0.001	-0.017	45.758	-0.002	-0.002	0.000	0.000	0.000	0.000
173	E	174	GLN	0	-0.016	0.009	45.917	0.000	0.000	0.000	0.000	0.000	0.000
174	E	175	HIS	0	0.012	0.023	40.512	-0.003	-0.003	0.000	0.000	0.000	0.000
175	E	176	ALA	0	-0.021	-0.010	44.381	-0.001	-0.001	0.000	0.000	0.000	0.000
176	E	177	ASN	0	-0.089	-0.039	47.172	0.001	0.001	0.000	0.000	0.000	0.000
177	E	178	LEU	0	0.030	-0.001	49.074	0.002	0.002	0.000	0.000	0.000	0.000
178	E	179	ASP	-1	-0.787	-0.888	50.653	-0.030	-0.030	0.000	0.000	0.000	0.000
179	E	180	SER	0	-0.041	-0.015	53.732	0.001	0.001	0.000	0.000	0.000	0.000
180	E	181	CYS	0	-0.010	0.020	55.419	0.001	0.001	0.000	0.000	0.000	0.000
181	E	182	LYS	1	0.835	0.903	57.792	0.017	0.017	0.000	0.000	0.000	0.000
182	E	183	ARG	1	0.866	0.962	61.011	0.015	0.015	0.000	0.000	0.000	0.000
183	E	184	VAL	0	-0.006	0.009	63.708	-0.001	-0.001	0.000	0.000	0.000	0.000
184	E	185	LEU	0	-0.001	-0.002	65.110	0.001	0.001	0.000	0.000	0.000	0.000
185	E	186	ASN	0	0.094	0.047	69.006	-0.001	-0.001	0.000	0.000	0.000	0.000
186	E	187	VAL	0	-0.001	-0.005	70.246	0.001	0.001	0.000	0.000	0.000	0.000
187	E	188	VAL	0	0.004	-0.005	73.267	0.000	0.000	0.000	0.000	0.000	0.000
188	E	189	CYS	0	-0.066	-0.008	76.504	0.001	0.001	0.000	0.000	0.000	0.000
189	E	190	LYS	1	0.972	0.959	78.313	0.008	0.008	0.000	0.000	0.000	0.000
190	E	191	THR	0	0.006	-0.019	80.362	0.000	0.000	0.000	0.000	0.000	0.000
191	E	192	CYS	0	0.052	0.018	75.242	0.000	0.000	0.000	0.000	0.000	0.000
192	E	193	GLY	0	0.048	0.049	78.283	0.000	0.000	0.000	0.000	0.000	0.000
193	E	194	GLN	0	0.002	-0.011	76.472	0.000	0.000	0.000	0.000	0.000	0.000
194	E	195	GLN	0	-0.012	-0.004	71.541	0.000	0.000	0.000	0.000	0.000	0.000
195	E	196	GLN	0	-0.006	-0.009	70.541	0.000	0.000	0.000	0.000	0.000	0.000
196	E	197	THR	0	-0.029	-0.013	65.303	0.000	0.000	0.000	0.000	0.000	0.000
197	E	198	THR	0	-0.008	-0.007	63.291	0.001	0.001	0.000	0.000	0.000	0.000
198	E	199	LEU	0	0.008	0.007	60.727	0.000	0.000	0.000	0.000	0.000	0.000
199	E	200	LYS	1	0.820	0.876	57.316	0.023	0.023	0.000	0.000	0.000	0.000
200	E	201	GLY	0	0.058	0.044	54.600	0.000	0.000	0.000	0.000	0.000	0.000
201	E	202	VAL	0	0.048	0.018	51.308	0.001	0.001	0.000	0.000	0.000	0.000
202	E	203	GLU	-1	-0.894	-0.951	54.381	-0.017	-0.017	0.000	0.000	0.000	0.000
203	E	204	ALA	0	-0.067	-0.045	57.840	0.001	0.001	0.000	0.000	0.000	0.000
204	E	205	VAL	0	0.023	0.016	54.612	0.001	0.001	0.000	0.000	0.000	0.000
205	E	206	MET	0	0.016	0.023	53.629	0.001	0.001	0.000	0.000	0.000	0.000
206	E	207	TYR	0	-0.013	-0.006	58.130	-0.001	-0.001	0.000	0.000	0.000	0.000
207	E	208	MET	0	0.007	0.018	60.141	0.000	0.000	0.000	0.000	0.000	0.000
208	E	209	GLY	0	-0.055	-0.036	62.005	0.000	0.000	0.000	0.000	0.000	0.000
209	E	210	THR	0	-0.044	-0.022	65.392	0.001	0.001	0.000	0.000	0.000	0.000
210	E	211	LEU	0	0.064	0.040	62.467	-0.001	-0.001	0.000	0.000	0.000	0.000
211	E	212	SER	0	-0.009	0.022	64.849	0.000	0.000	0.000	0.000	0.000	0.000
212	E	213	TYR	0	0.018	-0.044	65.255	0.000	0.000	0.000	0.000	0.000	0.000
213	E	214	GLU	-1	-0.804	-0.904	67.053	-0.008	-0.008	0.000	0.000	0.000	0.000
214	E	215	GLN	0	-0.049	-0.032	70.470	0.000	0.000	0.000	0.000	0.000	0.000
215	E	216	PHE	0	-0.004	0.002	65.132	0.000	0.000	0.000	0.000	0.000	0.000
216	E	217	LYS	1	0.873	0.943	68.473	0.008	0.008	0.000	0.000	0.000	0.000
217	E	218	LYS	1	0.849	0.934	71.585	0.006	0.006	0.000	0.000	0.000	0.000
218	E	219	GLY	0	0.030	0.010	73.410	0.000	0.000	0.000	0.000	0.000	0.000
219	E	220	VAL	0	-0.063	-0.027	69.275	0.001	0.001	0.000	0.000	0.000	0.000
220	E	221	GLN	0	-0.009	-0.009	72.741	-0.001	-0.001	0.000	0.000	0.000	0.000
221	E	222	ILE	0	0.004	0.002	69.160	0.000	0.000	0.000	0.000	0.000	0.000
222	E	223	PRO	0	0.006	-0.004	70.265	0.000	0.000	0.000	0.000	0.000	0.000
223	E	224	CYS	0	-0.010	0.001	71.489	-0.001	-0.001	0.000	0.000	0.000	0.000
224	E	225	THR	0	0.076	0.020	71.315	0.000	0.000	0.000	0.000	0.000	0.000
225	E	226	CYS	0	-0.032	-0.001	73.220	0.000	0.000	0.000	0.000	0.000	0.000
226	E	227	GLY	0	0.026	0.042	75.997	0.000	0.000	0.000	0.000	0.000	0.000
227	E	228	LYS	1	0.876	0.921	77.392	0.006	0.006	0.000	0.000	0.000	0.000
228	E	229	GLN	0	0.003	-0.011	74.652	0.000	0.000	0.000	0.000	0.000	0.000
229	E	230	ALA	0	0.007	0.014	74.419	0.000	0.000	0.000	0.000	0.000	0.000
230	E	231	THR	0	0.009	0.013	75.111	0.000	0.000	0.000	0.000	0.000	0.000
231	E	232	LYS	1	0.898	0.971	66.553	0.010	0.010	0.000	0.000	0.000	0.000
232	E	233	TYR	0	0.061	0.030	71.569	0.001	0.001	0.000	0.000	0.000	0.000
233	E	234	LEU	0	-0.037	-0.004	66.073	-0.001	-0.001	0.000	0.000	0.000	0.000
234	E	235	VAL	0	-0.020	-0.008	69.753	0.000	0.000	0.000	0.000	0.000	0.000
235	E	236	GLN	0	0.021	-0.001	66.751	0.000	0.000	0.000	0.000	0.000	0.000
236	E	237	GLN	0	-0.017	-0.022	61.163	0.000	0.000	0.000	0.000	0.000	0.000
237	E	238	GLU	-1	-0.842	-0.894	62.117	-0.017	-0.017	0.000	0.000	0.000	0.000
238	E	239	SER	0	0.037	-0.004	57.962	-0.001	-0.001	0.000	0.000	0.000	0.000
239	E	240	PRO	0	0.036	0.030	54.730	0.001	0.001	0.000	0.000	0.000	0.000
240	E	241	PHE	0	-0.017	-0.009	53.037	0.001	0.001	0.000	0.000	0.000	0.000
241	E	242	VAL	0	-0.015	0.007	58.149	-0.001	-0.001	0.000	0.000	0.000	0.000
242	E	243	MET	0	-0.025	-0.001	54.048	0.000	0.000	0.000	0.000	0.000	0.000
243	E	244	MET	0	-0.073	-0.021	58.369	-0.001	-0.001	0.000	0.000	0.000	0.000
244	E	245	SER	0	0.031	-0.010	57.783	0.000	0.000	0.000	0.000	0.000	0.000
245	E	246	ALA	0	0.001	-0.010	60.634	0.000	0.000	0.000	0.000	0.000	0.000
246	E	247	PRO	0	0.005	0.004	61.792	0.000	0.000	0.000	0.000	0.000	0.000
247	E	248	PRO	0	0.002	0.006	60.014	0.000	0.000	0.000	0.000	0.000	0.000
248	E	249	ALA	0	0.007	0.015	62.867	0.000	0.000	0.000	0.000	0.000	0.000
249	E	250	GLN	0	-0.033	-0.022	65.920	0.000	0.000	0.000	0.000	0.000	0.000
250	E	251	TYR	0	0.014	0.005	65.658	-0.001	-0.001	0.000	0.000	0.000	0.000
251	E	252	GLU	-1	-0.846	-0.922	67.089	0.000	0.000	0.000	0.000	0.000	0.000
252	E	253	LEU	0	-0.029	0.005	62.570	-0.001	-0.001	0.000	0.000	0.000	0.000
253	E	254	LYS	1	0.892	0.937	66.777	0.001	0.001	0.000	0.000	0.000	0.000
254	E	255	HIS	0	0.021	0.001	64.898	-0.001	-0.001	0.000	0.000	0.000	0.000
255	E	256	GLY	0	0.008	0.007	65.196	0.000	0.000	0.000	0.000	0.000	0.000
256	E	257	THR	0	-0.069	-0.041	66.189	-0.001	-0.001	0.000	0.000	0.000	0.000
257	E	258	PHE	0	-0.041	-0.022	60.716	0.000	0.000	0.000	0.000	0.000	0.000
258	E	259	THR	0	-0.021	0.002	56.868	0.001	0.001	0.000	0.000	0.000	0.000
259	E	260	CYS	0	-0.028	-0.010	55.705	0.001	0.001	0.000	0.000	0.000	0.000
260	E	261	ALA	0	-0.013	-0.001	58.092	-0.001	-0.001	0.000	0.000	0.000	0.000
261	E	262	SER	0	-0.020	-0.020	55.232	0.000	0.000	0.000	0.000	0.000	0.000
262	E	263	GLU	-1	-0.793	-0.879	57.092	0.003	0.003	0.000	0.000	0.000	0.000
263	E	264	TYR	0	-0.048	-0.032	54.335	0.000	0.000	0.000	0.000	0.000	0.000
264	E	265	THR	0	-0.003	0.001	58.023	0.000	0.000	0.000	0.000	0.000	0.000
265	E	266	GLY	0	0.031	-0.004	57.984	0.001	0.001	0.000	0.000	0.000	0.000
266	E	267	ASN	0	-0.021	-0.011	58.287	-0.001	-0.001	0.000	0.000	0.000	0.000
267	E	268	TYR	0	0.040	0.021	56.939	0.000	0.000	0.000	0.000	0.000	0.000
268	E	269	GLN	0	-0.045	0.000	55.259	0.000	0.000	0.000	0.000	0.000	0.000
269	E	270	CYS	0	0.002	-0.008	53.600	0.000	0.000	0.000	0.000	0.000	0.000
270	E	271	GLY	0	0.040	0.016	53.932	-0.001	-0.001	0.000	0.000	0.000	0.000
271	E	272	HIS	0	-0.080	-0.045	51.933	0.000	0.000	0.000	0.000	0.000	0.000
272	E	273	TYR	0	0.038	0.012	52.073	-0.001	-0.001	0.000	0.000	0.000	0.000
273	E	274	LYS	1	0.875	0.951	53.438	-0.005	-0.005	0.000	0.000	0.000	0.000
274	E	275	HIS	0	0.071	0.022	53.316	-0.001	-0.001	0.000	0.000	0.000	0.000
275	E	276	ILE	0	0.003	0.003	55.415	0.001	0.001	0.000	0.000	0.000	0.000
276	E	277	THR	0	-0.013	-0.038	55.793	-0.001	-0.001	0.000	0.000	0.000	0.000
277	E	278	SER	0	0.062	0.044	58.462	0.001	0.001	0.000	0.000	0.000	0.000
278	E	279	LYS	1	0.847	0.932	55.985	0.003	0.003	0.000	0.000	0.000	0.000
279	E	280	GLU	-1	-0.710	-0.816	60.933	0.001	0.001	0.000	0.000	0.000	0.000
280	E	281	THR	0	-0.020	-0.016	63.102	0.000	0.000	0.000	0.000	0.000	0.000
281	E	282	LEU	0	-0.066	-0.012	62.438	-0.001	-0.001	0.000	0.000	0.000	0.000
282	E	283	TYR	0	-0.075	-0.079	56.524	0.001	0.001	0.000	0.000	0.000	0.000
283	E	284	CYS	0	-0.014	-0.012	58.604	-0.001	-0.001	0.000	0.000	0.000	0.000
284	E	285	ILE	0	-0.008	-0.003	51.941	0.001	0.001	0.000	0.000	0.000	0.000
285	E	286	ASP	-1	-0.818	-0.893	53.855	0.007	0.007	0.000	0.000	0.000	0.000
286	E	287	GLY	0	0.073	0.031	49.505	0.002	0.002	0.000	0.000	0.000	0.000
287	E	288	ALA	0	-0.037	-0.018	48.427	-0.001	-0.001	0.000	0.000	0.000	0.000
288	E	289	LEU	0	-0.025	0.005	50.267	0.000	0.000	0.000	0.000	0.000	0.000
289	E	290	LEU	0	0.022	0.008	54.097	-0.001	-0.001	0.000	0.000	0.000	0.000
290	E	291	THR	0	-0.008	0.005	56.378	0.001	0.001	0.000	0.000	0.000	0.000
291	E	292	LYS	1	0.834	0.911	59.504	-0.004	-0.004	0.000	0.000	0.000	0.000
292	E	293	SER	0	-0.007	-0.015	62.769	0.001	0.001	0.000	0.000	0.000	0.000
293	E	294	SER	0	0.066	0.036	65.800	0.000	0.000	0.000	0.000	0.000	0.000
294	E	295	GLU	-1	-0.923	-0.974	68.412	0.000	0.000	0.000	0.000	0.000	0.000
295	E	296	TYR	0	-0.030	-0.034	61.839	0.001	0.001	0.000	0.000	0.000	0.000
296	E	297	LYS	1	0.885	0.929	66.669	-0.001	-0.001	0.000	0.000	0.000	0.000
297	E	298	GLY	0	0.045	0.036	64.363	0.001	0.001	0.000	0.000	0.000	0.000
298	E	299	PRO	0	-0.058	-0.011	62.022	-0.001	-0.001	0.000	0.000	0.000	0.000
299	E	300	ILE	0	0.020	0.004	61.103	0.000	0.000	0.000	0.000	0.000	0.000
300	E	301	THR	0	-0.038	-0.027	57.558	0.000	0.000	0.000	0.000	0.000	0.000
301	E	302	ASP	-1	-0.737	-0.872	55.677	-0.007	-0.007	0.000	0.000	0.000	0.000
302	E	303	VAL	0	-0.029	-0.011	58.816	0.001	0.001	0.000	0.000	0.000	0.000
303	E	304	PHE	0	0.015	-0.007	54.090	-0.001	-0.001	0.000	0.000	0.000	0.000
304	E	305	TYR	0	0.000	-0.040	58.885	0.001	0.001	0.000	0.000	0.000	0.000
305	E	306	LYS	1	0.901	0.950	57.497	0.013	0.013	0.000	0.000	0.000	0.000
306	E	307	GLU	-1	-0.835	-0.877	60.366	-0.011	-0.011	0.000	0.000	0.000	0.000
307	E	308	ASN	0	-0.043	-0.034	60.573	-0.001	-0.001	0.000	0.000	0.000	0.000
308	E	309	SER	0	-0.014	-0.028	62.337	-0.001	-0.001	0.000	0.000	0.000	0.000
309	E	310	TYR	0	0.024	0.025	65.315	0.001	0.001	0.000	0.000	0.000	0.000
310	E	311	THR	0	-0.009	-0.023	68.173	-0.001	-0.001	0.000	0.000	0.000	0.000
311	E	312	THR	0	-0.029	-0.001	71.188	0.001	0.001	0.000	0.000	0.000	0.000
312	E	313	THR	0	-0.037	-0.026	73.875	0.000	0.000	0.000	0.000	0.000	0.000
313	E	314	ILE	-1	-0.940	-0.951	76.203	-0.009	-0.009	0.000	0.000	0.000	0.000
314	E	601	HOH	0	-0.041	-0.036	37.039	0.001	0.001	0.000	0.000	0.000	0.000
315	E	602	HOH	0	-0.032	-0.023	46.251	0.000	0.000	0.000	0.000	0.000	0.000
316	E	603	HOH	0	-0.001	-0.001	67.725	0.000	0.000	0.000	0.000	0.000	0.000
317	E	604	HOH	0	0.007	-0.014	42.267	0.000	0.000	0.000	0.000	0.000	0.000
318	E	605	HOH	0	0.005	-0.009	23.403	0.004	0.004	0.000	0.000	0.000	0.000
319	E	606	HOH	0	0.029	0.020	68.020	0.000	0.000	0.000	0.000	0.000	0.000
320	E	607	HOH	0	-0.024	-0.015	51.979	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:2:VAL )