FMO DATABASE

FMODB ID: N3GMQ

Calculation Name: 6XA9-A-Xray89

Preferred Name:

Target Type:

Ligand Name: prop-2-en-1-amine

ligand 3-letter code: AYE

PDB ID: 6XA9

Chain ID: A

ChEMBL ID:

UniProt ID: P05161

Base Structure: X-ray

Registration Date: 2020-07-06

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	321
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4553487.300428
FMO2-HF: Nuclear repulsion	4426225.985673
FMO2-HF: Total energy	-127261.314755
FMO2-MP2: Total energy	-127623.779666

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:VAL )

Summations of interaction energy for fragment #1(A: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.
-7.943	-3.143	1.019	-2.289	-3.529	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.007

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	THR	0	-0.011	-0.010	3.112	-3.022	-0.282	0.131	-1.196	-1.675	0.001
4	A	5	ILE	0	-0.024	-0.014	5.106	0.566	0.601	0.000	-0.005	-0.030	0.000
5	A	6	LYS	1	0.949	0.991	8.868	0.193	0.193	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.025	-0.008	11.882	0.110	0.110	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.012	0.004	14.267	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.007	0.007	16.074	0.016	0.016	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.031	0.000	18.695	0.018	0.018	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.036	0.014	22.455	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.702	-0.841	25.398	-0.153	-0.153	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.095	-0.044	25.460	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.031	-0.009	26.648	0.010	0.010	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.023	-0.021	25.946	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.047	-0.017	21.297	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	17	HIS	1	0.819	0.888	19.131	0.271	0.271	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.011	-0.012	14.517	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.004	0.014	12.526	-0.084	-0.084	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.021	-0.018	7.034	0.046	0.046	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.013	0.004	7.878	-0.106	-0.106	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.743	-0.862	2.693	-6.132	-4.419	0.887	-1.055	-1.545	-0.012
22	A	23	MET	0	-0.040	-0.022	4.261	0.600	0.731	0.000	-0.010	-0.120	0.000
23	A	24	SER	0	-0.089	-0.060	3.883	0.473	0.654	0.001	-0.023	-0.159	0.000
24	A	25	MET	0	-0.002	0.008	4.957	0.305	0.305	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.029	-0.036	8.413	0.025	0.025	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.060	-0.001	11.684	-0.120	-0.120	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.002	-0.009	13.379	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.052	-0.016	11.288	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.011	0.007	8.250	-0.227	-0.227	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.021	-0.007	12.301	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.050	0.043	15.681	0.046	0.046	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.022	-0.030	17.865	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.002	0.006	16.270	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.016	-0.010	19.262	0.021	0.021	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.003	-0.001	18.339	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.835	-0.911	21.305	-0.061	-0.061	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.073	0.037	24.794	0.015	0.015	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.069	-0.024	22.881	0.004	0.004	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.813	-0.881	21.500	-0.179	-0.179	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.012	-0.021	17.183	0.017	0.017	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.026	0.002	16.726	-0.039	-0.039	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.926	0.951	16.176	0.081	0.081	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.010	0.004	14.777	0.031	0.031	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.868	0.936	8.687	0.055	0.055	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.010	0.017	8.626	0.104	0.104	0.000	0.000	0.000	0.000
46	A	47	HIS	0	0.012	-0.004	10.523	0.094	0.094	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.108	0.036	10.735	-0.102	-0.102	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.004	0.002	12.863	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.026	0.035	13.449	-0.046	-0.046	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.781	-0.876	11.557	-0.357	-0.357	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.019	-0.015	14.243	0.048	0.048	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.851	0.923	16.608	0.101	0.101	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.018	0.003	17.617	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.044	-0.021	15.801	0.025	0.025	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.023	0.006	19.495	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.006	0.001	17.829	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.012	-0.008	21.077	0.024	0.024	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.045	-0.033	22.660	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.033	-0.006	19.091	0.014	0.014	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.764	-0.853	21.519	-0.315	-0.315	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.861	-0.936	24.091	-0.194	-0.194	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.086	-0.059	23.741	0.013	0.013	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.018	0.009	20.868	0.018	0.018	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.865	0.949	25.503	0.177	0.177	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.035	0.012	28.568	0.015	0.015	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.790	-0.874	25.578	-0.211	-0.211	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.028	-0.022	28.222	0.013	0.013	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.063	-0.022	30.055	0.012	0.012	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.870	-0.942	32.958	-0.107	-0.107	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.055	-0.054	31.555	0.007	0.007	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.068	-0.064	28.822	0.013	0.013	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.020	0.005	34.853	0.013	0.013	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.016	-0.003	33.761	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.035	0.002	32.974	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.784	-0.856	32.895	-0.125	-0.125	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.002	-0.011	28.495	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.040	-0.042	28.422	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.012	0.010	29.889	0.003	0.003	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.030	0.024	25.490	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.019	0.024	26.700	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.814	0.900	27.572	0.109	0.109	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.041	0.024	29.486	0.012	0.012	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.028	0.003	25.179	0.008	0.008	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.027	-0.020	28.220	0.009	0.009	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.010	0.001	29.718	0.010	0.010	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.031	0.013	28.411	0.008	0.008	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.037	-0.015	27.154	0.014	0.014	0.000	0.000	0.000	0.000
88	A	89	HIS	0	0.023	0.016	29.802	0.013	0.013	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.036	0.014	33.436	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.817	0.887	26.742	0.074	0.074	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.812	0.899	29.854	0.048	0.048	0.000	0.000	0.000	0.000
92	A	93	TRP	0	-0.062	-0.032	34.950	0.004	0.004	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.912	0.952	37.131	0.022	0.022	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.061	0.005	37.344	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.028	0.005	42.921	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.051	0.008	45.090	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.000	-0.006	48.480	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.024	-0.022	51.811	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.044	0.030	51.625	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.047	-0.009	49.743	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.028	0.011	43.165	0.003	0.003	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.014	0.002	46.601	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.019	-0.019	41.980	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.906	0.956	43.699	0.015	0.015	0.000	0.000	0.000	0.000
105	A	106	TRP	0	-0.006	-0.004	43.861	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.016	0.001	40.573	0.003	0.003	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.810	-0.878	38.361	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.051	-0.029	41.583	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.043	0.024	41.641	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	CYS	0	-0.013	0.003	44.325	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	TYR	0	0.067	0.042	42.569	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.018	0.016	41.012	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.002	0.000	45.186	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.021	0.007	46.784	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.022	0.018	46.399	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.037	0.012	43.295	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.015	-0.009	46.499	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.024	-0.022	49.740	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.005	0.001	45.255	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.060	-0.030	47.262	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.065	-0.027	49.617	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.068	-0.033	51.386	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.950	-0.961	51.717	-0.041	-0.041	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.018	-0.004	47.602	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.892	0.942	45.179	0.065	0.065	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.027	-0.005	42.453	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	ASN	0	0.047	0.025	42.980	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.073	0.048	37.746	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.013	0.009	35.693	0.005	0.005	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.023	0.029	34.235	0.004	0.004	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.036	-0.024	35.706	0.005	0.005	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.069	-0.027	39.075	0.008	0.008	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.787	-0.865	35.357	-0.085	-0.085	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.058	-0.031	36.136	0.005	0.005	0.000	0.000	0.000	0.000
135	A	136	TYR	0	0.004	0.002	37.711	0.006	0.006	0.000	0.000	0.000	0.000
136	A	137	TYR	0	0.018	0.003	40.267	0.006	0.006	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.835	0.889	32.469	0.071	0.071	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.004	-0.003	39.321	0.004	0.004	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.852	0.926	41.255	0.041	0.041	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.045	-0.006	40.761	0.003	0.003	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.013	-0.002	42.345	0.003	0.003	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.902	-0.922	35.478	-0.052	-0.052	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.030	-0.002	37.887	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.004	0.027	34.363	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	ASN	0	0.036	0.011	30.903	0.003	0.003	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.060	0.036	34.677	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	CYS	0	-0.004	-0.010	38.092	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.019	0.000	33.334	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.015	0.005	33.329	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.009	0.008	36.166	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.004	0.004	36.907	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.021	0.015	34.141	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.058	-0.065	35.957	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	CYS	0	-0.074	-0.025	38.673	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.055	-0.024	36.891	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.867	0.956	38.759	0.053	0.053	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.052	-0.038	35.314	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.004	-0.014	34.874	0.004	0.004	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.002	0.007	37.657	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.832	-0.880	40.500	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.037	0.000	42.324	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.015	-0.010	45.707	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.823	-0.902	46.736	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.008	-0.006	48.606	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.968	0.989	49.905	0.036	0.036	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.915	-0.971	46.770	-0.052	-0.052	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.013	-0.026	44.424	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.048	-0.015	46.245	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.030	-0.003	48.578	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	TYR	0	0.032	0.011	43.458	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.026	-0.021	42.161	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	PHE	0	-0.005	-0.024	45.129	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	GLN	0	-0.033	-0.005	44.875	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	HIS	0	-0.006	0.008	39.800	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.023	-0.019	44.034	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.092	-0.042	46.800	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.042	0.002	48.989	0.003	0.003	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.806	-0.889	50.743	-0.057	-0.057	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.051	-0.027	53.564	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	CYS	0	-0.011	0.016	55.280	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.812	0.909	57.800	0.034	0.034	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.871	0.956	60.559	0.037	0.037	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.001	0.008	63.256	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.006	0.006	64.507	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.020	-0.003	68.327	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.003	-0.004	69.771	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.054	0.039	72.792	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	CYS	0	-0.094	-0.048	76.424	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.924	0.956	78.168	0.022	0.022	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.001	-0.003	80.732	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	CYS	0	0.027	-0.005	76.482	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.064	0.055	78.891	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.000	-0.006	76.218	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.001	0.002	70.264	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.007	0.008	69.593	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.015	-0.006	64.296	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	THR	0	0.012	0.001	62.579	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.012	0.004	59.834	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.858	0.893	57.004	0.045	0.045	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.047	0.040	54.057	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.054	0.015	50.357	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.849	-0.913	53.700	-0.042	-0.042	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.056	-0.026	56.837	0.002	0.002	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.026	0.014	54.316	0.002	0.002	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.010	0.012	52.566	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	TYR	0	-0.020	-0.014	57.476	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	MET	0	-0.022	0.005	58.503	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	GLY	0	-0.032	-0.026	60.651	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.037	-0.026	63.957	0.002	0.002	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.069	0.052	61.651	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.013	0.018	64.259	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.002	-0.054	64.828	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.851	-0.927	66.579	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.044	-0.050	69.771	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	PHE	0	-0.014	-0.004	64.522	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.875	0.954	67.258	0.026	0.026	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.899	0.976	71.012	0.021	0.021	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.007	0.003	72.475	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.065	-0.028	68.252	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	GLN	0	0.007	0.017	71.712	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.012	0.005	68.203	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.035	0.010	69.401	0.001	0.001	0.000	0.000	0.000	0.000
223	A	224	CYS	0	-0.028	0.000	70.966	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.067	0.014	70.489	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	CYS	0	-0.051	-0.010	73.000	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.047	0.034	75.419	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.886	0.925	76.417	0.021	0.021	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.033	0.017	73.569	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.036	-0.014	73.695	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.018	-0.029	74.192	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.956	0.994	65.343	0.031	0.031	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.030	0.018	70.869	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.042	-0.011	65.711	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.005	-0.009	69.143	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	GLN	0	-0.001	-0.020	66.690	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.015	-0.013	60.751	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.766	-0.849	61.717	-0.032	-0.032	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.006	-0.014	57.916	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.080	0.056	55.148	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	PHE	0	-0.035	-0.022	52.731	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.019	0.006	58.160	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.024	0.000	53.389	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	MET	0	-0.093	-0.025	58.057	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.023	-0.019	56.934	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.000	-0.010	59.740	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.000	-0.005	60.256	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	PRO	0	0.004	0.006	58.419	0.001	0.001	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.002	0.005	61.306	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	GLN	0	-0.021	-0.012	64.683	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	TYR	0	-0.018	-0.021	65.196	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.826	-0.921	66.609	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.048	-0.014	61.985	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.863	0.933	66.445	0.017	0.017	0.000	0.000	0.000	0.000
254	A	255	HIS	0	0.001	-0.010	65.352	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.031	0.017	65.694	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.083	-0.049	66.824	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	PHE	0	-0.034	-0.020	60.644	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.037	-0.013	57.367	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	CYS	0	0.005	-0.002	55.790	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.007	0.006	57.645	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.016	-0.007	54.546	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.830	-0.898	56.344	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	264	TYR	0	-0.024	-0.024	52.926	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.008	-0.007	56.769	0.001	0.001	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.019	0.002	56.753	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	ASN	0	-0.014	-0.009	56.886	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	TYR	0	0.061	0.028	55.926	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	GLN	0	-0.049	-0.016	53.681	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	270	CYS	0	0.000	-0.007	51.952	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	271	GLY	0	-0.013	0.004	52.124	0.002	0.002	0.000	0.000	0.000	0.000
271	A	272	HIS	0	-0.036	-0.023	50.658	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	273	TYR	0	0.064	0.019	50.922	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.855	0.934	52.762	0.019	0.019	0.000	0.000	0.000	0.000
274	A	275	HIS	0	0.054	0.025	52.806	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	276	ILE	0	0.000	0.006	54.922	0.002	0.002	0.000	0.000	0.000	0.000
276	A	277	THR	0	-0.028	-0.042	56.064	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	SER	0	0.041	0.024	58.415	0.002	0.002	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.871	0.948	55.350	0.025	0.025	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.745	-0.860	61.749	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.044	-0.026	63.522	0.001	0.001	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.048	-0.002	62.635	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.052	-0.054	57.925	0.002	0.002	0.000	0.000	0.000	0.000
283	A	284	CYS	0	-0.010	-0.003	58.028	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	285	ILE	0	-0.004	-0.007	51.707	0.001	0.001	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.790	-0.884	52.682	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	287	GLY	0	0.063	0.035	48.598	0.001	0.001	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.017	-0.022	47.815	0.000	0.000	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.061	-0.011	49.592	0.001	0.001	0.000	0.000	0.000	0.000
289	A	290	LEU	0	0.008	0.009	53.299	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.024	-0.007	56.053	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.897	0.945	59.740	0.013	0.013	0.000	0.000	0.000	0.000
292	A	293	SER	0	-0.018	-0.018	62.431	0.001	0.001	0.000	0.000	0.000	0.000
293	A	294	SER	0	0.054	0.029	65.801	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.892	-0.948	68.578	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	296	TYR	0	-0.037	-0.059	61.093	0.000	0.000	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.851	0.940	66.846	0.014	0.014	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.057	0.039	63.856	0.001	0.001	0.000	0.000	0.000	0.000
298	A	299	PRO	0	-0.014	0.004	60.832	0.000	0.000	0.000	0.000	0.000	0.000
299	A	300	ILE	0	0.028	0.023	60.484	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.033	-0.018	56.241	0.000	0.000	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.748	-0.878	54.999	-0.035	-0.035	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.027	-0.004	58.223	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	PHE	0	0.022	-0.001	53.416	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	305	TYR	0	0.000	-0.033	58.609	0.002	0.002	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.912	0.959	56.664	0.032	0.032	0.000	0.000	0.000	0.000
306	A	307	GLU	-1	-0.802	-0.872	60.668	-0.028	-0.028	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.023	-0.013	61.140	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	309	SER	0	0.003	-0.035	62.918	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	310	TYR	0	0.002	0.009	65.713	0.001	0.001	0.000	0.000	0.000	0.000
310	A	311	THR	0	0.008	-0.009	68.299	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.038	0.000	71.217	0.001	0.001	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.021	-0.016	73.677	0.000	0.000	0.000	0.000	0.000	0.000
313	A	314	ILE	-1	-0.925	-0.951	75.535	-0.023	-0.023	0.000	0.000	0.000	0.000
314	A	501	HOH	0	-0.078	-0.053	58.130	0.000	0.000	0.000	0.000	0.000	0.000
315	A	502	HOH	0	-0.058	-0.045	35.576	0.001	0.001	0.000	0.000	0.000	0.000
316	A	503	HOH	0	0.030	0.024	66.990	0.000	0.000	0.000	0.000	0.000	0.000
317	A	504	HOH	0	0.000	0.001	31.261	0.001	0.001	0.000	0.000	0.000	0.000
318	A	505	HOH	0	0.026	0.017	47.906	0.000	0.000	0.000	0.000	0.000	0.000
319	A	506	HOH	0	0.007	0.001	65.370	0.000	0.000	0.000	0.000	0.000	0.000
320	A	507	HOH	0	0.039	0.022	17.403	0.004	0.004	0.000	0.000	0.000	0.000
321	A	508	HOH	0	-0.045	-0.024	14.265	0.026	0.026	0.000	0.000	0.000	0.000

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