FMO DATABASE

FMODB ID: 6663Z

Calculation Name: 7D64-A-Xray89

Preferred Name:

Target Type:

Ligand Name: zinc ion

ligand 3-letter code: ZN

PDB ID: 7D64

Chain ID: A

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 main protease 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	319
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4231871.494159
FMO2-HF: Nuclear repulsion	4110745.038887
FMO2-HF: Total energy	-121126.455272
FMO2-MP2: Total energy	-121467.182741

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(A:2:GLY )

Summations of interaction energy for fragment #1(A:2:GLY )

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.
-8.626	-5.659	0.325	-1.787	-1.504	-0.006

Interaction energy analysis for fragmet #1(A:2:GLY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.017

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	A	4	ARG	1	0.947	0.963	3.831	1.132	2.825	-0.013	-0.939	-0.741	0.003
4	A	5	LYS	1	0.855	0.933	6.763	0.517	0.517	0.000	0.000	0.000	0.000
5	A	6	MET	0	-0.041	-0.010	7.010	0.267	0.267	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.005	0.010	11.481	0.019	0.019	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.000	-0.012	14.310	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.004	-0.014	15.676	0.052	0.052	0.000	0.000	0.000	0.000
9	A	10	SER	0	0.027	-0.015	17.975	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.036	0.030	21.269	0.020	0.020	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.909	0.939	23.378	0.199	0.199	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.051	0.029	24.224	0.009	0.009	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.844	-0.903	22.994	-0.118	-0.118	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.090	-0.043	27.196	0.013	0.013	0.000	0.000	0.000	0.000
15	A	16	CYS	0	-0.013	-0.010	29.360	0.007	0.007	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.044	0.004	28.640	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.007	-0.003	31.789	0.009	0.009	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.002	-0.006	34.942	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.010	-0.010	37.088	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	THR	0	0.019	-0.008	39.828	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	CYS	0	0.013	0.016	42.680	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.017	0.020	45.716	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.014	-0.016	44.582	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.052	-0.011	40.983	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.009	0.009	38.034	0.000	0.000	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.046	-0.016	35.687	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.033	-0.018	31.818	0.008	0.008	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.014	0.000	34.298	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.014	-0.010	30.229	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	TRP	0	-0.030	-0.013	33.736	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.012	-0.011	31.219	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.788	-0.886	35.395	-0.108	-0.108	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.877	-0.928	38.272	-0.074	-0.074	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.007	0.007	39.168	0.005	0.005	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.014	0.012	37.336	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.005	0.005	35.449	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	CYS	0	0.022	0.006	36.077	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.029	0.015	35.152	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.875	0.919	37.933	0.098	0.098	0.000	0.000	0.000	0.000
40	A	41	HIS	0	-0.024	-0.002	36.649	0.004	0.004	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.017	0.001	40.343	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.051	-0.035	41.910	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	CYS	0	-0.065	-0.008	43.988	0.004	0.004	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.015	-0.018	44.878	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.032	-0.010	44.017	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.938	-0.961	45.724	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.739	-0.833	47.384	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	49	MET	0	-0.026	-0.003	40.799	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.006	0.016	45.017	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.081	-0.050	47.194	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.003	0.031	45.048	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.009	-0.006	48.367	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.036	-0.034	42.818	0.003	0.003	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.873	-0.946	48.415	-0.072	-0.072	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.852	-0.920	50.975	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.080	-0.052	48.408	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.050	-0.037	47.389	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.034	0.027	50.350	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.869	0.945	53.753	0.043	0.043	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.847	0.941	48.298	0.055	0.055	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.027	0.007	52.076	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	ASN	0	0.076	0.022	49.667	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	HIS	0	-0.010	-0.005	49.342	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.037	-0.016	50.070	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.000	-0.004	44.625	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.031	-0.016	43.959	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.023	0.013	40.053	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	GLN	0	0.005	-0.008	39.504	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.047	0.023	36.787	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.021	0.012	36.110	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.031	-0.018	36.855	0.002	0.002	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.012	0.001	40.200	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	GLN	0	0.003	0.000	41.478	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.018	0.016	39.612	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.932	0.979	44.129	0.043	0.043	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.024	0.013	44.856	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.096	-0.061	47.267	0.004	0.004	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.008	-0.006	48.559	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.017	0.004	46.436	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.030	-0.004	45.295	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	MET	0	0.005	0.016	44.227	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.010	0.012	40.129	0.005	0.005	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.020	0.020	40.393	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	CYS	0	-0.056	-0.020	38.693	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.014	0.001	36.375	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.002	-0.006	39.654	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.871	0.938	40.221	0.099	0.099	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.002	-0.015	41.554	0.005	0.005	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.877	0.948	42.592	0.068	0.068	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.003	-0.013	41.621	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.875	-0.956	44.846	-0.052	-0.052	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.056	-0.019	42.259	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.037	0.001	39.799	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.047	-0.020	33.335	0.010	0.010	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.013	0.011	36.194	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.890	0.946	31.041	0.071	0.071	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.004	0.005	31.119	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.040	-0.004	27.996	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.908	0.926	28.958	0.180	0.180	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.082	-0.047	28.527	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.854	0.918	25.774	0.275	0.275	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.000	0.003	29.600	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.003	-0.010	26.819	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.796	0.874	29.384	0.174	0.174	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.060	-0.015	24.391	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.043	-0.008	26.556	0.025	0.025	0.000	0.000	0.000	0.000
107	A	108	PRO	0	0.002	0.009	25.688	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.048	0.018	22.872	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	GLN	0	0.018	0.010	21.135	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.033	-0.040	16.724	0.051	0.051	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.017	-0.004	19.719	0.014	0.014	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.033	0.021	17.688	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.001	0.010	19.837	0.035	0.035	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.004	0.004	21.376	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.012	0.016	23.286	0.013	0.013	0.000	0.000	0.000	0.000
116	A	117	CYS	0	-0.039	-0.002	25.189	0.012	0.012	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.044	0.023	26.779	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.015	-0.011	31.352	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.031	0.012	33.131	0.005	0.005	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.039	0.000	30.315	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.009	-0.031	25.568	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.073	-0.032	25.328	0.013	0.013	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.029	0.006	21.272	0.015	0.015	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.026	-0.012	17.237	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	126	TYR	0	0.003	0.004	16.530	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	127	GLN	0	0.064	0.039	14.556	0.084	0.084	0.000	0.000	0.000	0.000
127	A	128	CYS	0	-0.058	-0.015	16.748	0.030	0.030	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.063	0.023	19.027	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	130	MET	0	-0.049	0.005	20.748	0.044	0.044	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.733	0.832	20.802	0.319	0.319	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.062	0.030	24.478	0.014	0.014	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.063	-0.012	27.601	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.005	-0.024	28.969	0.015	0.015	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.007	0.001	28.466	0.009	0.009	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.004	-0.008	24.077	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.883	0.939	22.194	0.266	0.266	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.012	0.012	22.125	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.047	-0.030	22.443	0.020	0.020	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.003	-0.006	24.391	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.089	0.065	27.872	0.008	0.008	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.041	0.017	30.208	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.051	0.022	33.084	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.003	-0.002	28.922	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	145	CYS	0	-0.051	-0.016	30.590	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.061	0.023	32.806	0.007	0.007	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.027	-0.014	27.138	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.008	0.004	26.797	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.025	-0.032	24.274	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	150	PHE	0	-0.026	-0.032	20.700	0.015	0.015	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.001	-0.015	19.750	-0.080	-0.080	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.041	-0.006	19.581	0.048	0.048	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.813	-0.902	19.343	-0.361	-0.361	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.026	-0.024	16.223	0.044	0.044	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.708	-0.837	21.451	-0.202	-0.202	0.000	0.000	0.000	0.000
155	A	156	CYS	0	-0.155	-0.051	25.116	0.023	0.023	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.006	-0.002	24.273	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.007	-0.001	24.598	0.031	0.031	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.031	-0.001	25.296	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	160	CYS	0	0.037	0.016	25.171	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.027	0.017	26.655	0.004	0.004	0.000	0.000	0.000	0.000
161	A	162	MET	0	0.047	0.043	28.664	0.006	0.006	0.000	0.000	0.000	0.000
162	A	163	HIS	0	-0.013	0.011	28.838	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	164	HIS	1	0.752	0.853	30.740	0.141	0.141	0.000	0.000	0.000	0.000
164	A	165	MET	0	0.024	0.025	32.812	0.010	0.010	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.835	-0.885	30.849	-0.117	-0.117	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.022	0.022	32.606	0.009	0.009	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.003	-0.002	34.208	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.036	-0.035	32.082	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.027	0.025	30.830	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.061	-0.010	27.067	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	172	HIS	0	-0.014	-0.018	26.960	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.052	0.029	29.353	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.027	-0.008	31.468	0.009	0.009	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.049	-0.019	32.284	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.717	-0.837	31.412	-0.173	-0.173	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.014	-0.013	30.083	0.010	0.010	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.899	-0.933	33.795	-0.125	-0.125	0.000	0.000	0.000	0.000
178	A	179	GLY	0	-0.001	0.005	36.054	0.009	0.009	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.030	-0.043	36.416	0.014	0.014	0.000	0.000	0.000	0.000
180	A	181	PHE	0	0.038	0.005	34.614	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.044	-0.009	29.315	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.042	0.010	32.867	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	PRO	0	-0.056	-0.025	34.580	0.005	0.005	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.021	-0.007	32.504	0.008	0.008	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.027	0.005	37.719	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.696	-0.811	38.874	-0.097	-0.097	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.882	0.935	40.178	0.074	0.074	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.041	-0.012	38.835	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.020	-0.001	41.897	0.007	0.007	0.000	0.000	0.000	0.000
190	A	191	ALA	0	-0.010	-0.001	41.104	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	192	GLN	0	0.008	-0.002	38.327	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.012	-0.003	37.352	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	ALA	0	0.049	0.019	32.087	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	195	GLY	0	-0.001	0.004	33.702	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.011	-0.014	31.200	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.786	-0.874	26.272	-0.251	-0.251	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.027	-0.043	27.134	0.008	0.008	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.015	-0.018	20.957	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.013	-0.003	20.567	0.015	0.015	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.006	-0.036	20.317	-0.057	-0.057	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.019	0.010	20.110	-0.033	-0.033	0.000	0.000	0.000	0.000
202	A	203	ASN	0	0.008	0.001	17.101	-0.058	-0.058	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.018	0.017	15.773	-0.099	-0.099	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.033	-0.020	15.476	-0.060	-0.060	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.031	0.020	14.509	-0.053	-0.053	0.000	0.000	0.000	0.000
206	A	207	TRP	0	0.025	0.019	9.578	-0.139	-0.139	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.023	0.015	10.697	-0.164	-0.164	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.006	-0.027	11.921	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.054	0.028	7.895	-0.079	-0.079	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.035	-0.026	7.624	-0.372	-0.372	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.034	-0.029	8.366	0.091	0.091	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.038	-0.012	6.335	0.223	0.223	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.084	-0.047	2.831	-4.606	-3.332	0.338	-0.848	-0.763	-0.009
214	A	215	GLY	0	-0.010	0.006	5.658	0.774	0.774	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.867	-0.937	8.155	0.047	0.047	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.981	0.971	9.866	0.189	0.189	0.000	0.000	0.000	0.000
217	A	218	TRP	0	-0.040	-0.031	13.168	0.025	0.025	0.000	0.000	0.000	0.000
218	A	219	PHE	0	-0.013	-0.001	11.987	0.031	0.031	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.014	0.007	15.680	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.004	-0.007	18.462	0.045	0.045	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.939	0.953	22.262	0.069	0.069	0.000	0.000	0.000	0.000
222	A	223	PHE	0	-0.015	0.008	25.370	0.010	0.010	0.000	0.000	0.000	0.000
223	A	224	THR	0	0.033	-0.015	25.398	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.055	-0.032	26.155	0.017	0.017	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.016	-0.027	28.754	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.092	0.036	27.648	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	228	ASN	0	0.011	-0.003	29.832	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.788	-0.864	31.759	-0.139	-0.139	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.072	-0.023	23.403	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	ASN	0	0.040	-0.001	28.323	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.032	-0.005	29.955	0.004	0.004	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.019	-0.013	27.300	0.008	0.008	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.017	0.014	27.193	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	MET	0	0.018	-0.004	28.119	0.003	0.003	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.907	0.979	30.832	0.128	0.128	0.000	0.000	0.000	0.000
236	A	237	TYR	0	-0.034	-0.023	26.353	0.014	0.014	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.003	0.006	26.787	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	239	TYR	0	0.024	0.008	20.725	-0.032	-0.032	0.000	0.000	0.000	0.000
239	A	240	GLU	-1	-0.863	-0.891	25.440	-0.226	-0.226	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.029	0.000	26.423	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.008	-0.002	23.102	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	243	THR	0	0.027	-0.004	26.840	0.023	0.023	0.000	0.000	0.000	0.000
243	A	244	GLN	0	-0.007	-0.030	26.901	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.851	-0.919	26.871	-0.276	-0.276	0.000	0.000	0.000	0.000
245	A	246	HIS	0	-0.007	0.000	23.325	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.012	-0.006	22.316	-0.044	-0.044	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.780	-0.878	22.662	-0.315	-0.315	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.054	-0.022	19.515	-0.032	-0.032	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.058	-0.025	17.339	-0.068	-0.068	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.045	0.030	18.338	-0.030	-0.030	0.000	0.000	0.000	0.000
251	A	252	PRO	0	-0.011	-0.010	16.765	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	LEU	0	0.052	0.027	12.197	-0.028	-0.028	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.055	-0.025	15.212	0.014	0.014	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.042	-0.031	18.015	0.033	0.033	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.034	0.002	12.101	0.083	0.083	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.021	-0.041	12.337	0.054	0.054	0.000	0.000	0.000	0.000
257	A	258	GLY	0	0.001	0.016	14.830	0.062	0.062	0.000	0.000	0.000	0.000
258	A	259	ILE	0	-0.043	-0.011	16.537	0.053	0.053	0.000	0.000	0.000	0.000
259	A	260	ALA	0	0.058	0.054	18.952	-0.045	-0.045	0.000	0.000	0.000	0.000
260	A	261	VAL	0	0.065	0.026	20.499	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.004	-0.001	21.842	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.793	-0.882	21.853	-0.225	-0.225	0.000	0.000	0.000	0.000
263	A	264	MET	0	-0.026	0.005	15.019	0.023	0.023	0.000	0.000	0.000	0.000
264	A	265	CYS	0	-0.072	-0.043	20.033	0.004	0.004	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.027	-0.001	22.718	0.019	0.019	0.000	0.000	0.000	0.000
266	A	267	SER	0	0.020	0.005	19.154	0.023	0.023	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.023	-0.004	18.978	0.010	0.010	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.887	0.942	20.878	0.196	0.196	0.000	0.000	0.000	0.000
269	A	270	GLU	-1	-0.833	-0.915	23.434	-0.119	-0.119	0.000	0.000	0.000	0.000
270	A	271	LEU	0	-0.016	-0.003	17.220	0.016	0.016	0.000	0.000	0.000	0.000
271	A	272	LEU	0	-0.060	-0.020	21.709	0.016	0.016	0.000	0.000	0.000	0.000
272	A	273	GLN	0	-0.109	-0.062	24.095	0.017	0.017	0.000	0.000	0.000	0.000
273	A	274	ASN	0	-0.079	-0.036	24.726	0.027	0.027	0.000	0.000	0.000	0.000
274	A	275	GLY	0	-0.006	0.013	22.948	0.016	0.016	0.000	0.000	0.000	0.000
275	A	276	MET	0	-0.009	-0.012	15.321	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	277	ASN	0	-0.044	-0.027	19.512	0.028	0.028	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.020	0.021	20.367	0.021	0.021	0.000	0.000	0.000	0.000
278	A	279	ARG	1	0.890	0.964	13.865	-0.127	-0.127	0.000	0.000	0.000	0.000
279	A	280	THR	0	0.007	-0.011	12.001	0.010	0.010	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.018	0.007	10.564	0.048	0.048	0.000	0.000	0.000	0.000
281	A	282	LEU	0	0.002	0.006	4.923	-0.066	-0.066	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.033	-0.009	7.818	0.003	0.003	0.000	0.000	0.000	0.000
283	A	284	SER	0	-0.015	0.002	9.826	0.062	0.062	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.010	-0.011	12.661	0.000	0.000	0.000	0.000	0.000	0.000
285	A	286	LEU	0	-0.040	-0.017	15.557	0.022	0.022	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.016	0.004	15.260	-0.060	-0.060	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.809	-0.889	12.750	-0.618	-0.618	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.718	-0.818	15.203	-0.465	-0.465	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.858	-0.928	15.888	-0.393	-0.393	0.000	0.000	0.000	0.000
290	A	291	PHE	0	-0.023	-0.016	9.735	-0.099	-0.099	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.016	-0.013	14.445	0.043	0.043	0.000	0.000	0.000	0.000
292	A	293	PRO	0	0.053	0.003	14.746	-0.139	-0.139	0.000	0.000	0.000	0.000
293	A	294	PHE	0	0.000	0.001	14.550	-0.093	-0.093	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.787	-0.846	12.712	-0.924	-0.924	0.000	0.000	0.000	0.000
295	A	296	VAL	0	0.005	-0.005	9.680	-0.247	-0.247	0.000	0.000	0.000	0.000
296	A	297	VAL	0	0.017	0.007	9.690	-0.276	-0.276	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.854	0.926	10.865	0.828	0.828	0.000	0.000	0.000	0.000
298	A	299	GLN	0	-0.093	-0.057	5.973	-0.682	-0.682	0.000	0.000	0.000	0.000
299	A	300	CYS	-1	-0.966	-0.962	5.818	-2.916	-2.916	0.000	0.000	0.000	0.000
300	A	501	HOH	0	-0.041	-0.028	16.825	0.020	0.020	0.000	0.000	0.000	0.000
301	A	503	HOH	0	-0.031	-0.046	39.254	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	504	HOH	0	0.036	0.017	39.487	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	505	HOH	0	-0.068	-0.054	20.521	0.013	0.013	0.000	0.000	0.000	0.000
304	A	506	HOH	0	0.015	-0.003	51.672	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	507	HOH	0	-0.040	-0.032	19.124	0.015	0.015	0.000	0.000	0.000	0.000
306	A	508	HOH	0	-0.028	-0.031	27.215	0.003	0.003	0.000	0.000	0.000	0.000
307	A	509	HOH	0	-0.012	-0.017	27.407	0.003	0.003	0.000	0.000	0.000	0.000
308	A	511	HOH	0	-0.012	-0.013	43.588	0.001	0.001	0.000	0.000	0.000	0.000
309	A	512	HOH	0	0.003	0.012	32.835	0.002	0.002	0.000	0.000	0.000	0.000
310	A	513	HOH	0	0.010	-0.001	36.057	0.000	0.000	0.000	0.000	0.000	0.000
311	A	514	HOH	0	-0.018	-0.022	51.513	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	515	HOH	0	-0.016	-0.014	37.937	0.002	0.002	0.000	0.000	0.000	0.000
313	A	516	HOH	0	-0.016	-0.013	32.998	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	517	HOH	0	0.010	-0.003	14.901	0.026	0.026	0.000	0.000	0.000	0.000
315	A	518	HOH	0	-0.026	-0.036	30.834	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	519	HOH	0	0.010	0.001	44.213	0.000	0.000	0.000	0.000	0.000	0.000
317	A	520	HOH	0	-0.033	-0.028	26.408	0.000	0.000	0.000	0.000	0.000	0.000
318	A	521	HOH	0	0.011	0.002	44.361	0.000	0.000	0.000	0.000	0.000	0.000
319	A	522	HOH	0	-0.051	-0.031	43.000	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY )