FMO DATABASE

FMODB ID: 8JVZY

Calculation Name: 6XA9-C-Xray89

Preferred Name:

Target Type:

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

ligand 3-letter code: AYE

PDB ID: 6XA9

Chain ID: C

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	328
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4575384.567901
FMO2-HF: Nuclear repulsion	4447591.001959
FMO2-HF: Total energy	-127793.565942
FMO2-MP2: Total energy	-128157.291049

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(C:2:VAL )

Summations of interaction energy for fragment #1(C: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.
-7.603	-3.386	0.236	-1.865	-2.588	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.006

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	C	4	THR	0	0.005	-0.001	2.935	-2.232	-0.070	0.057	-0.874	-1.345	0.003
4	C	5	ILE	0	-0.007	0.004	5.570	0.550	0.550	0.000	0.000	0.000	0.000
5	C	6	LYS	1	0.939	0.986	9.277	0.279	0.279	0.000	0.000	0.000	0.000
6	C	7	VAL	0	-0.020	-0.009	11.956	0.118	0.118	0.000	0.000	0.000	0.000
7	C	8	PHE	0	0.006	0.001	14.715	-0.033	-0.033	0.000	0.000	0.000	0.000
8	C	9	THR	0	0.015	0.015	16.702	0.015	0.015	0.000	0.000	0.000	0.000
9	C	10	THR	0	0.037	0.011	19.285	0.023	0.023	0.000	0.000	0.000	0.000
10	C	11	VAL	0	0.040	0.020	23.028	-0.005	-0.005	0.000	0.000	0.000	0.000
11	C	12	ASP	-1	-0.706	-0.843	26.044	-0.187	-0.187	0.000	0.000	0.000	0.000
12	C	13	ASN	0	-0.106	-0.059	26.123	0.001	0.001	0.000	0.000	0.000	0.000
13	C	14	ILE	0	-0.028	-0.004	27.191	0.011	0.011	0.000	0.000	0.000	0.000
14	C	15	ASN	0	-0.029	-0.024	26.046	-0.003	-0.003	0.000	0.000	0.000	0.000
15	C	16	LEU	0	-0.042	-0.017	21.511	-0.019	-0.019	0.000	0.000	0.000	0.000
16	C	17	HIS	1	0.813	0.886	19.203	0.318	0.318	0.000	0.000	0.000	0.000
17	C	18	THR	0	-0.009	-0.013	14.292	-0.009	-0.009	0.000	0.000	0.000	0.000
18	C	19	GLN	0	-0.001	0.010	12.897	-0.085	-0.085	0.000	0.000	0.000	0.000
19	C	20	VAL	0	-0.009	-0.010	6.841	0.053	0.053	0.000	0.000	0.000	0.000
20	C	21	VAL	0	-0.009	0.008	8.610	-0.106	-0.106	0.000	0.000	0.000	0.000
21	C	22	ASP	-1	-0.757	-0.867	3.058	-7.249	-5.322	0.179	-0.984	-1.122	-0.009
22	C	23	MET	0	-0.046	-0.033	4.888	0.774	0.774	0.000	0.000	0.000	0.000
23	C	24	SER	0	-0.091	-0.059	4.454	0.667	0.795	0.000	-0.007	-0.121	0.000
24	C	25	MET	0	-0.007	0.003	5.351	0.397	0.397	0.000	0.000	0.000	0.000
25	C	26	THR	0	-0.029	-0.035	8.883	0.019	0.019	0.000	0.000	0.000	0.000
26	C	27	TYR	0	0.070	0.003	11.975	-0.136	-0.136	0.000	0.000	0.000	0.000
27	C	28	GLY	0	-0.007	-0.009	13.881	-0.018	-0.018	0.000	0.000	0.000	0.000
28	C	29	GLN	0	-0.061	-0.024	11.682	-0.049	-0.049	0.000	0.000	0.000	0.000
29	C	30	GLN	0	-0.013	0.005	8.692	-0.247	-0.247	0.000	0.000	0.000	0.000
30	C	31	PHE	0	0.029	-0.002	12.786	0.000	0.000	0.000	0.000	0.000	0.000
31	C	32	GLY	0	0.039	0.038	16.198	0.057	0.057	0.000	0.000	0.000	0.000
32	C	33	PRO	0	-0.024	-0.031	18.373	-0.013	-0.013	0.000	0.000	0.000	0.000
33	C	34	THR	0	-0.001	0.006	16.857	-0.029	-0.029	0.000	0.000	0.000	0.000
34	C	35	TYR	0	-0.033	-0.018	19.799	0.022	0.022	0.000	0.000	0.000	0.000
35	C	36	LEU	0	0.020	0.014	19.003	-0.015	-0.015	0.000	0.000	0.000	0.000
36	C	37	ASP	-1	-0.799	-0.881	21.951	-0.099	-0.099	0.000	0.000	0.000	0.000
37	C	38	GLY	0	0.083	0.042	25.439	0.018	0.018	0.000	0.000	0.000	0.000
38	C	39	ALA	0	-0.078	-0.028	23.473	0.005	0.005	0.000	0.000	0.000	0.000
39	C	40	ASP	-1	-0.795	-0.877	21.926	-0.237	-0.237	0.000	0.000	0.000	0.000
40	C	41	VAL	0	-0.011	-0.016	17.694	0.017	0.017	0.000	0.000	0.000	0.000
41	C	42	THR	0	0.026	0.003	17.137	-0.050	-0.050	0.000	0.000	0.000	0.000
42	C	43	LYS	1	0.922	0.949	16.604	0.119	0.119	0.000	0.000	0.000	0.000
43	C	44	ILE	0	0.005	0.011	15.152	0.030	0.030	0.000	0.000	0.000	0.000
44	C	45	LYS	1	0.868	0.939	9.616	0.195	0.195	0.000	0.000	0.000	0.000
45	C	46	PRO	0	0.019	0.026	9.129	0.124	0.124	0.000	0.000	0.000	0.000
46	C	47	HIS	0	-0.037	-0.026	10.910	0.125	0.125	0.000	0.000	0.000	0.000
47	C	48	ASN	0	0.078	0.021	10.964	-0.090	-0.090	0.000	0.000	0.000	0.000
48	C	49	SER	0	-0.006	0.002	13.174	-0.041	-0.041	0.000	0.000	0.000	0.000
49	C	50	HIS	0	0.031	0.026	13.962	-0.037	-0.037	0.000	0.000	0.000	0.000
50	C	51	GLU	-1	-0.810	-0.882	11.900	-0.520	-0.520	0.000	0.000	0.000	0.000
51	C	52	GLY	0	-0.031	-0.022	14.731	0.067	0.067	0.000	0.000	0.000	0.000
52	C	53	LYS	1	0.835	0.909	17.239	0.197	0.197	0.000	0.000	0.000	0.000
53	C	54	THR	0	0.024	0.008	18.185	-0.051	-0.051	0.000	0.000	0.000	0.000
54	C	55	PHE	0	-0.043	-0.022	16.505	0.026	0.026	0.000	0.000	0.000	0.000
55	C	56	TYR	0	0.020	0.006	20.215	-0.010	-0.010	0.000	0.000	0.000	0.000
56	C	57	VAL	0	0.014	0.001	18.641	-0.018	-0.018	0.000	0.000	0.000	0.000
57	C	58	LEU	0	0.006	-0.001	21.825	0.029	0.029	0.000	0.000	0.000	0.000
58	C	59	PRO	0	0.015	-0.003	23.278	-0.023	-0.023	0.000	0.000	0.000	0.000
59	C	60	ASN	0	0.000	0.020	19.403	0.020	0.020	0.000	0.000	0.000	0.000
60	C	61	ASP	-1	-0.762	-0.862	21.505	-0.358	-0.358	0.000	0.000	0.000	0.000
61	C	62	ASP	-1	-0.787	-0.894	23.996	-0.219	-0.219	0.000	0.000	0.000	0.000
62	C	63	THR	0	-0.062	-0.038	23.722	0.013	0.013	0.000	0.000	0.000	0.000
63	C	64	LEU	0	0.012	0.005	21.363	0.020	0.020	0.000	0.000	0.000	0.000
64	C	65	ARG	1	0.800	0.888	25.669	0.264	0.264	0.000	0.000	0.000	0.000
65	C	66	VAL	0	0.016	0.014	28.854	0.016	0.016	0.000	0.000	0.000	0.000
66	C	67	GLU	-1	-0.799	-0.878	25.819	-0.250	-0.250	0.000	0.000	0.000	0.000
67	C	68	ALA	0	-0.026	-0.018	28.890	0.013	0.013	0.000	0.000	0.000	0.000
68	C	69	PHE	0	-0.022	-0.003	30.649	0.013	0.013	0.000	0.000	0.000	0.000
69	C	70	GLU	-1	-0.818	-0.905	33.194	-0.124	-0.124	0.000	0.000	0.000	0.000
70	C	71	TYR	0	-0.047	-0.047	32.141	0.008	0.008	0.000	0.000	0.000	0.000
71	C	72	TYR	0	-0.060	-0.061	29.539	0.014	0.014	0.000	0.000	0.000	0.000
72	C	73	HIS	0	-0.024	0.008	35.561	0.014	0.014	0.000	0.000	0.000	0.000
73	C	74	THR	0	0.017	-0.001	34.878	0.006	0.006	0.000	0.000	0.000	0.000
74	C	75	THR	0	0.043	0.019	34.097	-0.006	-0.006	0.000	0.000	0.000	0.000
75	C	76	ASP	-1	-0.821	-0.870	34.281	-0.139	-0.139	0.000	0.000	0.000	0.000
76	C	77	PRO	0	0.010	0.005	30.607	-0.007	-0.007	0.000	0.000	0.000	0.000
77	C	78	SER	0	-0.071	-0.059	29.994	-0.009	-0.009	0.000	0.000	0.000	0.000
78	C	79	PHE	0	0.024	0.011	31.729	0.003	0.003	0.000	0.000	0.000	0.000
79	C	80	LEU	0	0.026	0.013	26.393	0.004	0.004	0.000	0.000	0.000	0.000
80	C	81	GLY	0	0.021	0.020	27.867	0.000	0.000	0.000	0.000	0.000	0.000
81	C	82	ARG	1	0.821	0.910	28.770	0.127	0.127	0.000	0.000	0.000	0.000
82	C	83	TYR	0	0.045	0.027	30.372	0.012	0.012	0.000	0.000	0.000	0.000
83	C	84	MET	0	-0.034	-0.001	26.094	0.005	0.005	0.000	0.000	0.000	0.000
84	C	85	SER	0	-0.032	-0.027	29.093	0.008	0.008	0.000	0.000	0.000	0.000
85	C	86	ALA	0	-0.002	-0.001	30.627	0.010	0.010	0.000	0.000	0.000	0.000
86	C	87	LEU	0	0.031	0.017	29.168	0.008	0.008	0.000	0.000	0.000	0.000
87	C	88	ASN	0	0.017	0.016	27.898	0.010	0.010	0.000	0.000	0.000	0.000
88	C	89	HIS	0	0.004	0.002	30.427	0.012	0.012	0.000	0.000	0.000	0.000
89	C	90	THR	0	0.042	0.017	34.016	0.004	0.004	0.000	0.000	0.000	0.000
90	C	91	LYS	1	0.827	0.900	27.072	0.119	0.119	0.000	0.000	0.000	0.000
91	C	92	LYS	1	0.828	0.911	30.032	0.083	0.083	0.000	0.000	0.000	0.000
92	C	93	TRP	0	-0.050	-0.033	35.166	0.007	0.007	0.000	0.000	0.000	0.000
93	C	94	LYS	1	0.846	0.920	37.806	0.044	0.044	0.000	0.000	0.000	0.000
94	C	95	TYR	0	0.061	0.007	37.778	0.000	0.000	0.000	0.000	0.000	0.000
95	C	96	PRO	0	-0.035	-0.001	42.903	0.001	0.001	0.000	0.000	0.000	0.000
96	C	97	GLN	0	0.059	0.013	45.227	0.000	0.000	0.000	0.000	0.000	0.000
97	C	98	VAL	0	-0.025	-0.020	48.408	0.003	0.003	0.000	0.000	0.000	0.000
98	C	99	ASN	0	-0.022	-0.030	51.645	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	100	GLY	0	0.011	0.011	52.023	0.000	0.000	0.000	0.000	0.000	0.000
100	C	101	LEU	0	-0.024	0.014	50.088	-0.002	-0.002	0.000	0.000	0.000	0.000
101	C	102	THR	0	0.040	0.015	43.469	0.003	0.003	0.000	0.000	0.000	0.000
102	C	103	SER	0	0.004	-0.005	46.897	-0.002	-0.002	0.000	0.000	0.000	0.000
103	C	104	ILE	0	-0.026	-0.020	42.357	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	105	LYS	1	0.903	0.958	43.821	0.032	0.032	0.000	0.000	0.000	0.000
105	C	106	TRP	0	0.009	0.003	44.154	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	107	ALA	0	0.008	-0.005	40.934	0.002	0.002	0.000	0.000	0.000	0.000
107	C	108	ASP	-1	-0.816	-0.876	38.981	-0.058	-0.058	0.000	0.000	0.000	0.000
108	C	109	ASN	0	-0.039	-0.025	42.178	0.000	0.000	0.000	0.000	0.000	0.000
109	C	110	ASN	0	0.038	0.023	42.166	0.002	0.002	0.000	0.000	0.000	0.000
110	C	111	CYS	0	-0.020	0.005	45.012	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	112	TYR	0	0.061	0.034	43.605	0.000	0.000	0.000	0.000	0.000	0.000
112	C	113	LEU	0	0.016	0.016	41.797	-0.001	-0.001	0.000	0.000	0.000	0.000
113	C	114	ALA	0	0.001	0.001	45.935	-0.001	-0.001	0.000	0.000	0.000	0.000
114	C	115	THR	0	0.023	0.008	47.403	0.001	0.001	0.000	0.000	0.000	0.000
115	C	116	ALA	0	0.017	0.018	47.164	0.000	0.000	0.000	0.000	0.000	0.000
116	C	117	LEU	0	0.035	0.008	43.712	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	118	LEU	0	-0.001	-0.001	47.120	0.000	0.000	0.000	0.000	0.000	0.000
118	C	119	THR	0	-0.017	-0.017	50.237	0.002	0.002	0.000	0.000	0.000	0.000
119	C	120	LEU	0	0.015	0.011	46.158	0.000	0.000	0.000	0.000	0.000	0.000
120	C	121	GLN	0	-0.105	-0.048	47.581	0.000	0.000	0.000	0.000	0.000	0.000
121	C	122	GLN	0	-0.064	-0.039	50.099	0.004	0.004	0.000	0.000	0.000	0.000
122	C	123	ILE	0	-0.028	0.001	52.160	0.002	0.002	0.000	0.000	0.000	0.000
123	C	124	GLU	-1	-0.924	-0.964	52.289	-0.051	-0.051	0.000	0.000	0.000	0.000
124	C	125	LEU	0	0.024	0.001	48.320	0.000	0.000	0.000	0.000	0.000	0.000
125	C	126	LYS	1	0.906	0.963	43.617	0.080	0.080	0.000	0.000	0.000	0.000
126	C	127	PHE	0	0.005	-0.013	43.065	0.000	0.000	0.000	0.000	0.000	0.000
127	C	128	ASN	0	0.050	0.017	43.500	0.001	0.001	0.000	0.000	0.000	0.000
128	C	129	PRO	0	0.062	0.040	38.558	-0.003	-0.003	0.000	0.000	0.000	0.000
129	C	130	PRO	0	0.005	0.004	35.924	0.005	0.005	0.000	0.000	0.000	0.000
130	C	131	ALA	0	0.023	0.027	34.869	0.003	0.003	0.000	0.000	0.000	0.000
131	C	132	LEU	0	-0.027	-0.016	36.248	0.005	0.005	0.000	0.000	0.000	0.000
132	C	133	GLN	0	-0.067	-0.028	39.721	0.009	0.009	0.000	0.000	0.000	0.000
133	C	134	ASP	-1	-0.778	-0.856	35.463	-0.110	-0.110	0.000	0.000	0.000	0.000
134	C	135	ALA	0	-0.040	-0.024	36.737	0.005	0.005	0.000	0.000	0.000	0.000
135	C	136	TYR	0	-0.015	-0.024	38.238	0.006	0.006	0.000	0.000	0.000	0.000
136	C	137	TYR	0	-0.009	-0.002	39.709	0.007	0.007	0.000	0.000	0.000	0.000
137	C	138	ARG	1	0.871	0.912	33.827	0.101	0.101	0.000	0.000	0.000	0.000
138	C	139	ALA	0	0.020	0.007	39.805	0.004	0.004	0.000	0.000	0.000	0.000
139	C	140	ARG	1	0.893	0.971	41.786	0.064	0.064	0.000	0.000	0.000	0.000
140	C	141	ALA	0	-0.035	-0.007	41.416	0.004	0.004	0.000	0.000	0.000	0.000
141	C	142	GLY	0	-0.003	-0.002	42.758	0.003	0.003	0.000	0.000	0.000	0.000
142	C	143	GLU	-1	-0.946	-0.960	34.632	-0.083	-0.083	0.000	0.000	0.000	0.000
143	C	144	ALA	0	0.038	-0.001	38.350	-0.005	-0.005	0.000	0.000	0.000	0.000
144	C	145	ALA	0	0.031	0.043	34.830	-0.002	-0.002	0.000	0.000	0.000	0.000
145	C	146	ASN	0	0.013	0.000	31.448	0.004	0.004	0.000	0.000	0.000	0.000
146	C	147	PHE	0	0.053	0.029	35.198	-0.002	-0.002	0.000	0.000	0.000	0.000
147	C	148	CYS	0	-0.005	-0.007	38.704	0.002	0.002	0.000	0.000	0.000	0.000
148	C	149	ALA	0	-0.020	0.000	34.132	0.000	0.000	0.000	0.000	0.000	0.000
149	C	150	LEU	0	0.006	-0.002	34.334	-0.003	-0.003	0.000	0.000	0.000	0.000
150	C	151	ILE	0	-0.010	0.005	37.132	0.001	0.001	0.000	0.000	0.000	0.000
151	C	152	LEU	0	-0.010	-0.001	37.812	0.001	0.001	0.000	0.000	0.000	0.000
152	C	153	ALA	0	0.019	0.015	35.210	0.000	0.000	0.000	0.000	0.000	0.000
153	C	154	TYR	0	-0.051	-0.063	37.108	-0.001	-0.001	0.000	0.000	0.000	0.000
154	C	155	CYS	0	-0.075	-0.026	39.836	0.003	0.003	0.000	0.000	0.000	0.000
155	C	156	ASN	0	-0.062	-0.029	38.472	-0.002	-0.002	0.000	0.000	0.000	0.000
156	C	157	LYS	1	0.869	0.953	40.180	0.068	0.068	0.000	0.000	0.000	0.000
157	C	158	THR	0	-0.054	-0.040	36.610	-0.005	-0.005	0.000	0.000	0.000	0.000
158	C	159	VAL	0	0.002	-0.017	35.734	0.005	0.005	0.000	0.000	0.000	0.000
159	C	160	GLY	0	0.004	0.010	38.541	0.000	0.000	0.000	0.000	0.000	0.000
160	C	161	GLU	-1	-0.837	-0.881	41.417	-0.067	-0.067	0.000	0.000	0.000	0.000
161	C	162	LEU	0	0.041	0.004	43.415	0.000	0.000	0.000	0.000	0.000	0.000
162	C	163	GLY	0	0.022	-0.003	46.736	-0.003	-0.003	0.000	0.000	0.000	0.000
163	C	164	ASP	-1	-0.827	-0.904	47.867	-0.046	-0.046	0.000	0.000	0.000	0.000
164	C	165	VAL	0	0.015	-0.007	49.752	-0.003	-0.003	0.000	0.000	0.000	0.000
165	C	166	ARG	1	0.968	0.988	50.978	0.045	0.045	0.000	0.000	0.000	0.000
166	C	167	GLU	-1	-0.928	-0.972	48.147	-0.064	-0.064	0.000	0.000	0.000	0.000
167	C	168	THR	0	-0.014	-0.026	45.452	-0.004	-0.004	0.000	0.000	0.000	0.000
168	C	169	MET	0	-0.045	-0.015	47.387	-0.004	-0.004	0.000	0.000	0.000	0.000
169	C	170	SER	0	-0.015	0.005	49.747	-0.002	-0.002	0.000	0.000	0.000	0.000
170	C	171	TYR	0	0.034	0.010	44.746	-0.003	-0.003	0.000	0.000	0.000	0.000
171	C	172	LEU	0	-0.020	-0.021	43.200	-0.003	-0.003	0.000	0.000	0.000	0.000
172	C	173	PHE	0	-0.011	-0.026	46.190	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	174	GLN	0	-0.045	-0.006	46.243	-0.001	-0.001	0.000	0.000	0.000	0.000
174	C	175	HIS	0	-0.010	0.006	40.989	-0.003	-0.003	0.000	0.000	0.000	0.000
175	C	176	ALA	0	-0.033	-0.028	44.867	-0.002	-0.002	0.000	0.000	0.000	0.000
176	C	177	ASN	0	-0.058	-0.021	47.558	0.003	0.003	0.000	0.000	0.000	0.000
177	C	178	LEU	0	0.031	-0.007	49.591	0.003	0.003	0.000	0.000	0.000	0.000
178	C	179	ASP	-1	-0.805	-0.889	51.277	-0.067	-0.067	0.000	0.000	0.000	0.000
179	C	180	SER	0	-0.057	-0.030	54.279	0.002	0.002	0.000	0.000	0.000	0.000
180	C	181	CYS	0	-0.016	0.015	55.884	0.002	0.002	0.000	0.000	0.000	0.000
181	C	182	LYS	1	0.861	0.930	58.535	0.040	0.040	0.000	0.000	0.000	0.000
182	C	183	ARG	1	0.876	0.961	61.659	0.044	0.044	0.000	0.000	0.000	0.000
183	C	184	VAL	0	-0.013	0.002	64.220	-0.001	-0.001	0.000	0.000	0.000	0.000
184	C	185	LEU	0	0.011	0.012	65.576	0.001	0.001	0.000	0.000	0.000	0.000
185	C	186	ASN	0	0.012	-0.010	69.426	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	187	VAL	0	0.000	-0.006	70.877	0.000	0.000	0.000	0.000	0.000	0.000
187	C	188	VAL	0	0.036	0.024	73.893	0.000	0.000	0.000	0.000	0.000	0.000
188	C	189	CYS	0	-0.075	-0.030	77.546	0.001	0.001	0.000	0.000	0.000	0.000
189	C	190	LYS	1	1.000	0.993	79.281	0.024	0.024	0.000	0.000	0.000	0.000
190	C	191	THR	0	-0.018	-0.020	81.647	0.000	0.000	0.000	0.000	0.000	0.000
191	C	192	CYS	0	0.019	-0.009	77.601	0.000	0.000	0.000	0.000	0.000	0.000
192	C	193	GLY	0	0.065	0.056	80.000	0.000	0.000	0.000	0.000	0.000	0.000
193	C	194	GLN	0	-0.002	-0.005	77.449	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	195	GLN	0	-0.001	0.001	71.508	0.000	0.000	0.000	0.000	0.000	0.000
195	C	196	GLN	0	0.011	0.010	70.711	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	197	THR	0	-0.008	-0.004	65.501	-0.001	-0.001	0.000	0.000	0.000	0.000
197	C	198	THR	0	0.003	-0.004	63.687	0.001	0.001	0.000	0.000	0.000	0.000
198	C	199	LEU	0	-0.009	0.004	61.060	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	200	LYS	1	0.848	0.889	58.037	0.054	0.054	0.000	0.000	0.000	0.000
200	C	201	GLY	0	0.046	0.041	55.116	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	202	VAL	0	0.061	0.021	51.518	0.002	0.002	0.000	0.000	0.000	0.000
202	C	203	GLU	-1	-0.842	-0.918	54.808	-0.050	-0.050	0.000	0.000	0.000	0.000
203	C	204	ALA	0	-0.058	-0.026	58.004	0.002	0.002	0.000	0.000	0.000	0.000
204	C	205	VAL	0	0.032	0.014	55.404	0.002	0.002	0.000	0.000	0.000	0.000
205	C	206	MET	0	-0.017	0.007	53.640	0.001	0.001	0.000	0.000	0.000	0.000
206	C	207	TYR	0	-0.019	-0.017	58.608	0.000	0.000	0.000	0.000	0.000	0.000
207	C	208	MET	0	-0.015	0.007	59.768	0.000	0.000	0.000	0.000	0.000	0.000
208	C	209	GLY	0	-0.053	-0.042	61.839	0.000	0.000	0.000	0.000	0.000	0.000
209	C	210	THR	0	-0.032	-0.027	65.047	0.002	0.002	0.000	0.000	0.000	0.000
210	C	211	LEU	0	0.069	0.054	62.629	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	212	SER	0	-0.020	0.018	65.265	0.000	0.000	0.000	0.000	0.000	0.000
212	C	213	TYR	0	0.023	-0.034	65.707	0.000	0.000	0.000	0.000	0.000	0.000
213	C	214	GLU	-1	-0.778	-0.878	67.514	-0.029	-0.029	0.000	0.000	0.000	0.000
214	C	215	GLN	0	-0.041	-0.046	70.762	0.001	0.001	0.000	0.000	0.000	0.000
215	C	216	PHE	0	-0.022	-0.006	65.607	0.000	0.000	0.000	0.000	0.000	0.000
216	C	217	LYS	1	0.863	0.923	69.470	0.031	0.031	0.000	0.000	0.000	0.000
217	C	218	LYS	1	0.876	0.960	71.996	0.027	0.027	0.000	0.000	0.000	0.000
218	C	219	GLY	0	0.017	0.010	73.551	0.000	0.000	0.000	0.000	0.000	0.000
219	C	220	VAL	0	-0.063	-0.026	69.393	0.001	0.001	0.000	0.000	0.000	0.000
220	C	221	GLN	0	-0.003	-0.001	72.846	0.000	0.000	0.000	0.000	0.000	0.000
221	C	222	ILE	0	-0.017	-0.011	69.340	-0.001	-0.001	0.000	0.000	0.000	0.000
222	C	223	PRO	0	0.053	0.023	70.402	0.001	0.001	0.000	0.000	0.000	0.000
223	C	224	CYS	0	-0.044	-0.014	71.966	-0.001	-0.001	0.000	0.000	0.000	0.000
224	C	225	THR	0	0.067	0.015	71.170	0.001	0.001	0.000	0.000	0.000	0.000
225	C	226	CYS	0	-0.055	-0.007	73.781	0.000	0.000	0.000	0.000	0.000	0.000
226	C	227	GLY	0	0.030	0.022	76.358	0.001	0.001	0.000	0.000	0.000	0.000
227	C	228	LYS	1	0.893	0.932	77.459	0.026	0.026	0.000	0.000	0.000	0.000
228	C	229	GLN	0	0.030	0.011	74.165	-0.001	-0.001	0.000	0.000	0.000	0.000
229	C	230	ALA	0	-0.029	-0.005	74.754	0.001	0.001	0.000	0.000	0.000	0.000
230	C	231	THR	0	0.001	-0.005	75.329	0.000	0.000	0.000	0.000	0.000	0.000
231	C	232	LYS	1	0.949	0.990	66.554	0.037	0.037	0.000	0.000	0.000	0.000
232	C	233	TYR	0	0.049	0.027	71.894	0.000	0.000	0.000	0.000	0.000	0.000
233	C	234	LEU	0	-0.028	-0.006	66.700	-0.001	-0.001	0.000	0.000	0.000	0.000
234	C	235	VAL	0	-0.015	-0.016	70.152	0.001	0.001	0.000	0.000	0.000	0.000
235	C	236	GLN	0	0.006	-0.014	67.553	0.000	0.000	0.000	0.000	0.000	0.000
236	C	237	GLN	0	-0.010	-0.011	61.737	0.000	0.000	0.000	0.000	0.000	0.000
237	C	238	GLU	-1	-0.798	-0.856	62.581	-0.039	-0.039	0.000	0.000	0.000	0.000
238	C	239	SER	0	0.020	-0.012	58.731	-0.002	-0.002	0.000	0.000	0.000	0.000
239	C	240	PRO	0	0.029	0.038	55.696	0.002	0.002	0.000	0.000	0.000	0.000
240	C	241	PHE	0	0.039	0.008	53.605	0.001	0.001	0.000	0.000	0.000	0.000
241	C	242	VAL	0	-0.015	0.009	58.993	-0.001	-0.001	0.000	0.000	0.000	0.000
242	C	243	MET	0	-0.015	0.007	54.421	0.000	0.000	0.000	0.000	0.000	0.000
243	C	244	MET	0	-0.091	-0.024	59.055	0.000	0.000	0.000	0.000	0.000	0.000
244	C	245	SER	0	0.033	-0.018	58.063	0.000	0.000	0.000	0.000	0.000	0.000
245	C	246	ALA	0	-0.002	-0.002	60.876	0.001	0.001	0.000	0.000	0.000	0.000
246	C	247	PRO	0	0.000	-0.003	61.338	-0.001	-0.001	0.000	0.000	0.000	0.000
247	C	248	PRO	0	0.008	0.010	59.433	0.001	0.001	0.000	0.000	0.000	0.000
248	C	249	ALA	0	0.000	0.005	62.306	0.001	0.001	0.000	0.000	0.000	0.000
249	C	250	GLN	0	-0.025	-0.018	65.557	0.000	0.000	0.000	0.000	0.000	0.000
250	C	251	TYR	0	-0.005	-0.006	65.790	0.000	0.000	0.000	0.000	0.000	0.000
251	C	252	GLU	-1	-0.841	-0.908	67.291	-0.022	-0.022	0.000	0.000	0.000	0.000
252	C	253	LEU	0	-0.046	-0.009	62.685	-0.001	-0.001	0.000	0.000	0.000	0.000
253	C	254	LYS	1	0.814	0.888	67.072	0.024	0.024	0.000	0.000	0.000	0.000
254	C	255	HIS	0	0.003	-0.007	65.826	0.000	0.000	0.000	0.000	0.000	0.000
255	C	256	GLY	0	0.025	0.020	66.287	0.001	0.001	0.000	0.000	0.000	0.000
256	C	257	THR	0	-0.072	-0.042	67.390	-0.001	-0.001	0.000	0.000	0.000	0.000
257	C	258	PHE	0	-0.037	-0.021	61.235	-0.001	-0.001	0.000	0.000	0.000	0.000
258	C	259	THR	0	-0.001	0.010	57.838	0.001	0.001	0.000	0.000	0.000	0.000
259	C	260	CYS	0	-0.003	-0.006	56.426	0.000	0.000	0.000	0.000	0.000	0.000
260	C	261	ALA	0	-0.004	0.007	58.295	0.000	0.000	0.000	0.000	0.000	0.000
261	C	262	SER	0	-0.002	0.002	55.365	0.000	0.000	0.000	0.000	0.000	0.000
262	C	263	GLU	-1	-0.840	-0.904	57.044	-0.028	-0.028	0.000	0.000	0.000	0.000
263	C	264	TYR	0	-0.021	-0.017	53.874	-0.001	-0.001	0.000	0.000	0.000	0.000
264	C	265	THR	0	-0.006	-0.003	57.503	0.002	0.002	0.000	0.000	0.000	0.000
265	C	266	GLY	0	0.023	0.003	57.496	-0.001	-0.001	0.000	0.000	0.000	0.000
266	C	267	ASN	0	-0.013	-0.010	57.744	0.000	0.000	0.000	0.000	0.000	0.000
267	C	268	TYR	0	0.044	0.023	56.958	-0.001	-0.001	0.000	0.000	0.000	0.000
268	C	269	GLN	0	-0.048	-0.019	54.887	-0.002	-0.002	0.000	0.000	0.000	0.000
269	C	270	CYS	0	-0.008	-0.009	52.957	-0.002	-0.002	0.000	0.000	0.000	0.000
270	C	271	GLY	0	0.000	0.008	53.086	0.002	0.002	0.000	0.000	0.000	0.000
271	C	272	HIS	0	-0.042	-0.025	51.106	-0.003	-0.003	0.000	0.000	0.000	0.000
272	C	273	TYR	0	0.052	0.009	51.776	0.000	0.000	0.000	0.000	0.000	0.000
273	C	274	LYS	1	0.836	0.918	53.225	0.028	0.028	0.000	0.000	0.000	0.000
274	C	275	HIS	0	0.050	0.024	53.330	0.000	0.000	0.000	0.000	0.000	0.000
275	C	276	ILE	0	-0.003	0.005	55.432	0.002	0.002	0.000	0.000	0.000	0.000
276	C	277	THR	0	-0.024	-0.036	56.539	-0.001	-0.001	0.000	0.000	0.000	0.000
277	C	278	SER	0	0.039	0.022	58.857	0.002	0.002	0.000	0.000	0.000	0.000
278	C	279	LYS	1	0.872	0.946	55.663	0.036	0.036	0.000	0.000	0.000	0.000
279	C	280	GLU	-1	-0.795	-0.880	62.022	-0.026	-0.026	0.000	0.000	0.000	0.000
280	C	281	THR	0	-0.046	-0.027	63.806	0.001	0.001	0.000	0.000	0.000	0.000
281	C	282	LEU	0	-0.011	0.015	63.043	-0.002	-0.002	0.000	0.000	0.000	0.000
282	C	283	TYR	0	-0.065	-0.063	58.346	0.002	0.002	0.000	0.000	0.000	0.000
283	C	284	CYS	0	-0.005	-0.002	58.442	-0.002	-0.002	0.000	0.000	0.000	0.000
284	C	285	ILE	0	0.000	-0.003	52.003	0.001	0.001	0.000	0.000	0.000	0.000
285	C	286	ASP	-1	-0.795	-0.884	53.065	-0.033	-0.033	0.000	0.000	0.000	0.000
286	C	287	GLY	0	0.060	0.032	48.956	0.001	0.001	0.000	0.000	0.000	0.000
287	C	288	ALA	0	-0.021	-0.016	47.917	0.000	0.000	0.000	0.000	0.000	0.000
288	C	289	LEU	0	-0.051	-0.008	49.788	0.002	0.002	0.000	0.000	0.000	0.000
289	C	290	LEU	0	0.011	0.011	53.503	-0.002	-0.002	0.000	0.000	0.000	0.000
290	C	291	THR	0	-0.029	-0.012	56.284	0.002	0.002	0.000	0.000	0.000	0.000
291	C	292	LYS	1	0.966	0.977	60.026	0.020	0.020	0.000	0.000	0.000	0.000
292	C	293	SER	0	-0.035	-0.028	62.868	0.001	0.001	0.000	0.000	0.000	0.000
293	C	294	SER	0	0.017	0.013	66.202	-0.001	-0.001	0.000	0.000	0.000	0.000
294	C	295	GLU	-1	-0.788	-0.889	69.005	-0.023	-0.023	0.000	0.000	0.000	0.000
295	C	296	TYR	0	-0.039	-0.049	61.677	0.000	0.000	0.000	0.000	0.000	0.000
296	C	297	LYS	1	0.874	0.931	67.384	0.022	0.022	0.000	0.000	0.000	0.000
297	C	298	GLY	0	0.031	0.024	64.581	0.001	0.001	0.000	0.000	0.000	0.000
298	C	299	PRO	0	-0.033	-0.007	61.594	0.000	0.000	0.000	0.000	0.000	0.000
299	C	300	ILE	0	0.026	0.023	61.267	-0.001	-0.001	0.000	0.000	0.000	0.000
300	C	301	THR	0	-0.039	-0.025	57.216	0.000	0.000	0.000	0.000	0.000	0.000
301	C	302	ASP	-1	-0.771	-0.885	56.017	-0.045	-0.045	0.000	0.000	0.000	0.000
302	C	303	VAL	0	-0.025	-0.006	59.161	0.001	0.001	0.000	0.000	0.000	0.000
303	C	304	PHE	0	0.024	-0.001	54.392	-0.001	-0.001	0.000	0.000	0.000	0.000
304	C	305	TYR	0	0.002	-0.036	59.462	0.002	0.002	0.000	0.000	0.000	0.000
305	C	306	LYS	1	0.849	0.937	58.361	0.042	0.042	0.000	0.000	0.000	0.000
306	C	307	GLU	-1	-0.817	-0.875	61.242	-0.035	-0.035	0.000	0.000	0.000	0.000
307	C	308	ASN	0	-0.066	-0.052	61.533	-0.002	-0.002	0.000	0.000	0.000	0.000
308	C	309	SER	0	-0.011	-0.032	63.401	-0.001	-0.001	0.000	0.000	0.000	0.000
309	C	310	TYR	0	0.011	0.015	66.155	0.002	0.002	0.000	0.000	0.000	0.000
310	C	311	THR	0	-0.010	-0.019	68.841	-0.001	-0.001	0.000	0.000	0.000	0.000
311	C	312	THR	0	-0.046	-0.008	71.758	0.001	0.001	0.000	0.000	0.000	0.000
312	C	313	THR	0	-0.003	-0.013	74.327	0.000	0.000	0.000	0.000	0.000	0.000
313	C	314	ILE	-1	-0.968	-0.967	76.323	-0.027	-0.027	0.000	0.000	0.000	0.000
314	C	502	HOH	0	-0.085	-0.054	38.409	0.003	0.003	0.000	0.000	0.000	0.000
315	C	503	HOH	0	-0.001	-0.004	68.083	0.000	0.000	0.000	0.000	0.000	0.000
316	C	504	HOH	0	0.015	0.007	63.739	0.000	0.000	0.000	0.000	0.000	0.000
317	C	505	HOH	0	0.026	0.016	58.171	-0.001	-0.001	0.000	0.000	0.000	0.000
318	C	506	HOH	0	-0.020	-0.014	27.320	0.005	0.005	0.000	0.000	0.000	0.000
319	C	507	HOH	0	-0.057	-0.046	36.685	0.000	0.000	0.000	0.000	0.000	0.000
320	C	508	HOH	0	-0.013	-0.014	29.346	-0.002	-0.002	0.000	0.000	0.000	0.000
321	C	509	HOH	0	-0.010	-0.011	30.886	-0.001	-0.001	0.000	0.000	0.000	0.000
322	C	510	HOH	0	-0.002	-0.005	29.308	-0.001	-0.001	0.000	0.000	0.000	0.000
323	C	511	HOH	0	-0.082	-0.052	60.268	0.001	0.001	0.000	0.000	0.000	0.000
324	C	512	HOH	0	-0.005	-0.004	38.872	0.001	0.001	0.000	0.000	0.000	0.000
325	C	513	HOH	0	-0.060	-0.048	19.471	-0.018	-0.018	0.000	0.000	0.000	0.000
326	C	514	HOH	0	-0.015	-0.005	30.879	0.002	0.002	0.000	0.000	0.000	0.000
327	C	515	HOH	0	-0.013	-0.004	20.679	0.005	0.005	0.000	0.000	0.000	0.000
328	C	516	HOH	0	-0.043	-0.020	14.744	0.030	0.030	0.000	0.000	0.000	0.000

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