FMO DATABASE

FMODB ID: YVLY2

Calculation Name: 3OBW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OBW

Chain ID: A

ChEMBL ID:

UniProt ID: P96026

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4668315.605617
FMO2-HF: Nuclear repulsion	4539883.401373
FMO2-HF: Total energy	-128432.204243
FMO2-MP2: Total energy	-128813.130466

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:7:ASP)

Summations of interaction energy for fragment #1(A:7:ASP)

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.
7.871	15.029	13.647	-9.591	-11.215	0.113

Interaction energy analysis for fragmet #1(A:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.881 / q_NPA : -0.967

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	9	LYS	1	0.906	0.960	3.797	-39.427	-37.598	-0.026	-0.933	-0.870	0.002
4	A	10	ARG	1	1.002	1.007	6.157	-24.735	-24.735	0.000	0.000	0.000	0.000
5	A	11	GLN	0	0.001	0.016	9.049	-1.391	-1.391	0.000	0.000	0.000	0.000
6	A	12	ALA	0	0.029	0.019	11.660	-0.051	-0.051	0.000	0.000	0.000	0.000
7	A	13	VAL	0	0.000	-0.001	13.563	-0.577	-0.577	0.000	0.000	0.000	0.000
8	A	14	LYS	1	0.918	0.964	17.350	-15.071	-15.071	0.000	0.000	0.000	0.000
9	A	15	LEU	0	-0.017	-0.013	19.804	-0.441	-0.441	0.000	0.000	0.000	0.000
10	A	16	HIS	0	-0.014	0.000	23.090	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	17	ILE	0	-0.036	-0.011	25.403	-0.208	-0.208	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.905	-0.959	28.574	9.561	9.561	0.000	0.000	0.000	0.000
13	A	19	SER	0	-0.032	-0.020	31.748	-0.437	-0.437	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.909	-0.968	32.160	8.964	8.964	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.864	-0.940	32.492	9.194	9.194	0.000	0.000	0.000	0.000
16	A	22	ASP	-1	-0.858	-0.909	28.302	11.003	11.003	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.041	-0.020	27.661	0.506	0.506	0.000	0.000	0.000	0.000
18	A	24	TRP	0	-0.012	-0.009	28.405	0.468	0.468	0.000	0.000	0.000	0.000
19	A	25	LEU	0	-0.015	0.000	25.203	0.212	0.212	0.000	0.000	0.000	0.000
20	A	26	LEU	0	0.024	-0.013	22.844	0.448	0.448	0.000	0.000	0.000	0.000
21	A	27	HIS	0	-0.013	0.010	24.035	0.718	0.718	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.058	-0.013	26.383	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	29	ILE	0	-0.049	-0.025	21.193	0.153	0.153	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.063	-0.015	19.020	0.853	0.853	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.938	-0.983	19.017	13.703	13.703	0.000	0.000	0.000	0.000
26	A	32	LYS	1	0.912	0.935	19.284	-12.354	-12.354	0.000	0.000	0.000	0.000
27	A	33	ASP	-1	-0.909	-0.944	14.632	17.689	17.689	0.000	0.000	0.000	0.000
28	A	34	ASP	-1	-0.787	-0.885	14.178	18.726	18.726	0.000	0.000	0.000	0.000
29	A	35	LYS	1	0.841	0.919	9.048	-29.217	-29.217	0.000	0.000	0.000	0.000
30	A	36	VAL	0	-0.016	-0.002	14.318	-0.300	-0.300	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.016	-0.008	13.419	0.619	0.619	0.000	0.000	0.000	0.000
32	A	38	ALA	0	0.079	0.030	16.267	-0.849	-0.849	0.000	0.000	0.000	0.000
33	A	39	LYS	1	0.995	1.011	19.515	-12.911	-12.911	0.000	0.000	0.000	0.000
34	A	40	THR	0	0.035	0.030	21.089	-0.458	-0.458	0.000	0.000	0.000	0.000
35	A	41	THR	0	-0.020	-0.016	23.770	-0.249	-0.249	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.863	0.915	22.538	-13.737	-13.737	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.886	-0.941	25.333	10.240	10.240	0.000	0.000	0.000	0.000
38	A	44	VAL	0	0.023	0.024	24.990	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	45	GLY	0	0.040	0.022	27.206	-0.230	-0.230	0.000	0.000	0.000	0.000
40	A	46	LEU	0	0.013	-0.011	29.861	-0.103	-0.103	0.000	0.000	0.000	0.000
41	A	47	GLY	0	-0.020	-0.002	32.584	-0.335	-0.335	0.000	0.000	0.000	0.000
42	A	48	LYS	1	0.786	0.863	34.551	-8.578	-8.578	0.000	0.000	0.000	0.000
43	A	49	GLU	-1	-0.827	-0.918	34.247	8.457	8.457	0.000	0.000	0.000	0.000
44	A	50	SER	0	-0.061	-0.002	31.830	0.086	0.086	0.000	0.000	0.000	0.000
45	A	51	ARG	1	0.993	0.989	29.875	-10.291	-10.291	0.000	0.000	0.000	0.000
46	A	52	ARG	1	0.916	0.974	29.087	-10.252	-10.252	0.000	0.000	0.000	0.000
47	A	53	ILE	0	0.002	-0.007	25.346	-0.281	-0.281	0.000	0.000	0.000	0.000
48	A	54	PRO	0	-0.028	-0.016	25.189	0.406	0.406	0.000	0.000	0.000	0.000
49	A	55	MET	0	-0.031	-0.011	20.428	0.445	0.445	0.000	0.000	0.000	0.000
50	A	56	THR	0	0.046	0.015	17.359	-0.844	-0.844	0.000	0.000	0.000	0.000
51	A	57	ILE	0	-0.014	0.002	15.671	0.584	0.584	0.000	0.000	0.000	0.000
52	A	58	ILE	0	0.014	0.023	9.887	-0.390	-0.390	0.000	0.000	0.000	0.000
53	A	59	LEU	0	-0.052	-0.029	13.856	0.249	0.249	0.000	0.000	0.000	0.000
54	A	60	LYS	1	0.936	0.984	12.797	-19.541	-19.541	0.000	0.000	0.000	0.000
55	A	61	VAL	0	-0.043	-0.047	15.400	-0.841	-0.841	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.932	-0.935	18.785	13.651	13.651	0.000	0.000	0.000	0.000
57	A	63	TYR	0	-0.037	-0.051	21.554	-0.253	-0.253	0.000	0.000	0.000	0.000
58	A	64	THR	0	0.004	-0.016	23.680	0.224	0.224	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.898	-0.957	26.111	10.041	10.041	0.000	0.000	0.000	0.000
60	A	66	PHE	0	0.058	0.045	29.835	0.238	0.238	0.000	0.000	0.000	0.000
61	A	67	GLN	0	-0.084	-0.055	32.090	-0.081	-0.081	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.830	-0.934	34.669	8.565	8.565	0.000	0.000	0.000	0.000
63	A	69	PHE	0	-0.063	-0.033	37.955	-0.112	-0.112	0.000	0.000	0.000	0.000
64	A	70	THR	0	-0.105	-0.051	35.189	-0.102	-0.102	0.000	0.000	0.000	0.000
65	A	71	ASN	0	0.032	0.018	35.753	0.245	0.245	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.961	0.999	31.097	-9.801	-9.801	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.002	0.017	25.470	-0.123	-0.123	0.000	0.000	0.000	0.000
68	A	74	ARG	1	0.874	0.942	27.233	-10.360	-10.360	0.000	0.000	0.000	0.000
69	A	75	ILE	0	0.043	0.022	20.741	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	76	HIS	1	0.785	0.898	23.410	-11.655	-11.655	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.123	0.053	19.668	0.269	0.269	0.000	0.000	0.000	0.000
72	A	78	ILE	0	-0.049	-0.023	16.144	-0.627	-0.627	0.000	0.000	0.000	0.000
73	A	79	ILE	0	-0.075	-0.041	15.248	0.764	0.764	0.000	0.000	0.000	0.000
74	A	80	GLU	-1	-0.858	-0.941	9.974	26.841	26.841	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.859	-0.949	9.864	31.938	31.938	0.000	0.000	0.000	0.000
76	A	82	ALA	0	0.004	-0.007	12.367	-1.909	-1.909	0.000	0.000	0.000	0.000
77	A	83	PRO	0	0.029	0.021	14.620	0.690	0.690	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.779	-0.893	14.827	17.023	17.023	0.000	0.000	0.000	0.000
79	A	85	ARG	1	0.893	0.968	16.584	-16.461	-16.461	0.000	0.000	0.000	0.000
80	A	86	PHE	0	-0.051	-0.030	19.458	-1.071	-1.071	0.000	0.000	0.000	0.000
81	A	87	GLY	0	0.015	-0.005	18.352	-0.407	-0.407	0.000	0.000	0.000	0.000
82	A	88	ILE	0	-0.068	-0.047	18.285	-0.572	-0.572	0.000	0.000	0.000	0.000
83	A	89	LYS	1	0.967	1.005	13.975	-17.765	-17.765	0.000	0.000	0.000	0.000
84	A	90	GLY	0	-0.015	-0.011	15.583	-0.878	-0.878	0.000	0.000	0.000	0.000
85	A	91	ALA	0	-0.037	-0.007	17.092	-0.950	-0.950	0.000	0.000	0.000	0.000
86	A	92	HIS	0	0.080	0.046	19.444	0.584	0.584	0.000	0.000	0.000	0.000
87	A	93	HIS	0	-0.040	-0.030	20.831	-0.525	-0.525	0.000	0.000	0.000	0.000
88	A	94	THR	0	-0.035	-0.011	22.700	-0.080	-0.080	0.000	0.000	0.000	0.000
89	A	95	ILE	0	-0.010	0.003	19.393	-0.194	-0.194	0.000	0.000	0.000	0.000
90	A	96	ASN	0	-0.076	-0.054	24.001	-0.454	-0.454	0.000	0.000	0.000	0.000
91	A	97	LEU	0	0.045	0.039	24.334	0.139	0.139	0.000	0.000	0.000	0.000
92	A	98	ASP	-1	-0.870	-0.956	27.140	10.026	10.026	0.000	0.000	0.000	0.000
93	A	99	ILE	0	0.025	0.010	29.519	0.291	0.291	0.000	0.000	0.000	0.000
94	A	100	GLY	0	-0.020	-0.009	30.806	-0.233	-0.233	0.000	0.000	0.000	0.000
95	A	101	ASP	-1	-0.877	-0.924	25.885	11.969	11.969	0.000	0.000	0.000	0.000
96	A	102	GLU	-1	-0.967	-0.987	23.130	13.633	13.633	0.000	0.000	0.000	0.000
97	A	103	ILE	0	-0.047	-0.030	19.747	0.405	0.405	0.000	0.000	0.000	0.000
98	A	104	ILE	0	-0.022	-0.001	15.118	-0.202	-0.202	0.000	0.000	0.000	0.000
99	A	105	ILE	0	0.016	0.006	16.660	0.771	0.771	0.000	0.000	0.000	0.000
100	A	106	ILE	0	0.008	-0.009	10.106	0.686	0.686	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.877	0.963	13.417	-15.785	-15.785	0.000	0.000	0.000	0.000
102	A	108	GLN	0	0.002	-0.010	9.564	1.879	1.879	0.000	0.000	0.000	0.000
103	A	109	GLN	0	-0.042	0.001	12.070	0.694	0.694	0.000	0.000	0.000	0.000
104	A	110	TRP	0	0.008	-0.004	11.463	-0.207	-0.207	0.000	0.000	0.000	0.000
105	A	125	ARG	1	0.913	0.925	16.717	-15.955	-15.955	0.000	0.000	0.000	0.000
106	A	126	SER	0	0.015	0.012	18.430	0.237	0.237	0.000	0.000	0.000	0.000
107	A	127	ARG	1	0.925	0.966	12.838	-19.754	-19.754	0.000	0.000	0.000	0.000
108	A	128	ILE	0	-0.004	-0.009	13.786	-0.714	-0.714	0.000	0.000	0.000	0.000
109	A	129	ILE	0	0.007	0.003	11.404	2.084	2.084	0.000	0.000	0.000	0.000
110	A	130	ILE	0	-0.016	-0.023	10.637	-1.850	-1.850	0.000	0.000	0.000	0.000
111	A	131	ALA	0	0.006	0.002	11.046	2.243	2.243	0.000	0.000	0.000	0.000
112	A	132	LEU	0	-0.036	-0.002	11.006	-1.816	-1.816	0.000	0.000	0.000	0.000
113	A	133	VAL	0	0.002	-0.002	13.668	0.702	0.702	0.000	0.000	0.000	0.000
114	A	134	ASP	-1	-0.831	-0.942	16.397	15.534	15.534	0.000	0.000	0.000	0.000
115	A	135	PHE	0	-0.072	-0.045	18.511	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	136	ASP	-1	-0.840	-0.925	19.770	15.794	15.794	0.000	0.000	0.000	0.000
117	A	137	GLU	-1	-0.850	-0.939	13.441	23.122	23.122	0.000	0.000	0.000	0.000
118	A	138	TYR	0	-0.014	-0.013	12.397	-1.387	-1.387	0.000	0.000	0.000	0.000
119	A	139	LEU	0	0.031	0.022	7.433	1.671	1.671	0.000	0.000	0.000	0.000
120	A	140	ILE	0	-0.025	-0.006	8.473	-2.946	-2.946	0.000	0.000	0.000	0.000
121	A	141	ALA	0	0.001	-0.002	6.213	5.752	5.752	0.000	0.000	0.000	0.000
122	A	142	ILE	0	0.009	0.011	7.028	-5.673	-5.673	0.000	0.000	0.000	0.000
123	A	143	PRO	0	-0.039	-0.008	7.090	4.412	4.412	0.000	0.000	0.000	0.000
124	A	144	PHE	0	-0.040	-0.015	7.150	-3.374	-3.374	0.000	0.000	0.000	0.000
125	A	145	GLU	-1	-0.862	-0.932	9.914	18.429	18.429	0.000	0.000	0.000	0.000
126	A	146	GLN	0	-0.068	-0.032	7.786	1.190	1.190	0.000	0.000	0.000	0.000
127	A	147	GLY	0	0.048	-0.004	5.212	-0.190	-0.190	0.000	0.000	0.000	0.000
128	A	148	ILE	0	-0.021	-0.005	4.751	-5.519	-5.159	-0.001	-0.038	-0.321	0.000
129	A	149	LYS	1	0.949	0.984	2.286	-34.686	-33.148	1.201	-1.491	-1.248	-0.002
130	A	150	ILE	0	0.019	-0.005	2.104	-24.978	-25.127	11.666	-5.337	-6.180	0.079
131	A	151	LEU	0	-0.123	-0.042	3.477	-0.274	-0.449	0.004	0.561	-0.390	0.002
132	A	152	SER	0	-0.004	0.005	6.519	1.323	1.323	0.000	0.000	0.000	0.000
133	A	153	GLU	-1	-0.782	-0.913	6.350	51.156	51.156	0.000	0.000	0.000	0.000
134	A	154	LYS	1	0.837	0.950	8.807	-19.888	-19.888	0.000	0.000	0.000	0.000
135	A	155	SER	0	0.023	0.008	12.172	-1.036	-1.036	0.000	0.000	0.000	0.000
136	A	156	LEU	0	0.016	-0.006	15.609	-0.072	-0.072	0.000	0.000	0.000	0.000
137	A	157	ARG	1	0.836	0.939	18.813	-15.941	-15.941	0.000	0.000	0.000	0.000
138	A	158	PRO	0	-0.056	-0.029	19.822	-0.659	-0.659	0.000	0.000	0.000	0.000
139	A	159	LEU	0	-0.055	-0.030	19.189	-0.435	-0.435	0.000	0.000	0.000	0.000
140	A	160	ASN	0	-0.046	-0.027	23.377	-0.350	-0.350	0.000	0.000	0.000	0.000
141	A	161	GLU	-1	-0.925	-0.961	26.030	10.178	10.178	0.000	0.000	0.000	0.000
142	A	162	GLU	-1	-0.988	-0.985	29.780	8.931	8.931	0.000	0.000	0.000	0.000
143	A	163	GLU	-1	-0.894	-0.948	30.549	9.949	9.949	0.000	0.000	0.000	0.000
144	A	164	GLY	0	0.014	0.005	29.837	-0.094	-0.094	0.000	0.000	0.000	0.000
145	A	165	ILE	0	-0.034	-0.024	26.613	0.252	0.252	0.000	0.000	0.000	0.000
146	A	166	ILE	0	0.011	0.028	25.139	0.566	0.566	0.000	0.000	0.000	0.000
147	A	167	GLU	-1	-0.857	-0.936	24.822	11.394	11.394	0.000	0.000	0.000	0.000
148	A	168	GLN	0	0.007	0.000	25.041	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	169	ASN	0	0.023	-0.002	21.234	0.725	0.725	0.000	0.000	0.000	0.000
150	A	170	ALA	0	-0.019	-0.018	20.669	0.755	0.755	0.000	0.000	0.000	0.000
151	A	171	LEU	0	-0.063	-0.035	20.861	0.520	0.520	0.000	0.000	0.000	0.000
152	A	172	GLU	-1	-0.861	-0.932	18.353	16.736	16.736	0.000	0.000	0.000	0.000
153	A	173	ILE	0	0.006	0.009	15.599	0.842	0.842	0.000	0.000	0.000	0.000
154	A	174	ALA	0	-0.014	-0.028	17.051	0.604	0.604	0.000	0.000	0.000	0.000
155	A	175	THR	0	-0.122	-0.049	19.009	-0.117	-0.117	0.000	0.000	0.000	0.000
156	A	176	GLU	-1	-0.782	-0.912	12.964	23.804	23.804	0.000	0.000	0.000	0.000
157	A	177	LEU	0	-0.022	0.006	13.840	1.338	1.338	0.000	0.000	0.000	0.000
158	A	178	ALA	0	-0.035	-0.027	15.745	0.220	0.220	0.000	0.000	0.000	0.000
159	A	179	GLU	-1	-0.863	-0.937	15.869	17.747	17.747	0.000	0.000	0.000	0.000
160	A	180	TYR	0	0.034	0.011	10.508	1.278	1.278	0.000	0.000	0.000	0.000
161	A	181	VAL	0	-0.009	-0.007	14.207	0.027	0.027	0.000	0.000	0.000	0.000
162	A	182	LYS	1	0.889	0.941	16.676	-14.049	-14.049	0.000	0.000	0.000	0.000
163	A	183	GLN	0	-0.029	-0.010	13.186	1.310	1.310	0.000	0.000	0.000	0.000
164	A	184	TYR	0	-0.084	-0.043	9.877	1.701	1.701	0.000	0.000	0.000	0.000
165	A	185	ASP	-1	-1.005	-0.996	15.073	14.797	14.797	0.000	0.000	0.000	0.000
166	A	186	PRO	0	-0.045	-0.006	14.824	-0.054	-0.054	0.000	0.000	0.000	0.000
167	A	187	ASP	-1	-0.808	-0.884	16.814	15.126	15.126	0.000	0.000	0.000	0.000
168	A	188	ALA	0	-0.074	-0.039	18.109	-0.920	-0.920	0.000	0.000	0.000	0.000
169	A	189	ILE	0	0.005	-0.012	16.523	1.206	1.206	0.000	0.000	0.000	0.000
170	A	190	LEU	0	-0.011	-0.001	15.358	-1.091	-1.091	0.000	0.000	0.000	0.000
171	A	191	LEU	0	-0.019	-0.008	15.706	1.233	1.233	0.000	0.000	0.000	0.000
172	A	192	ALA	0	0.037	0.006	15.997	-0.956	-0.956	0.000	0.000	0.000	0.000
173	A	193	GLY	0	0.042	0.028	16.770	0.948	0.948	0.000	0.000	0.000	0.000
174	A	194	PRO	0	-0.046	-0.007	18.320	-1.136	-1.136	0.000	0.000	0.000	0.000
175	A	195	GLY	0	-0.014	-0.035	21.405	-0.132	-0.132	0.000	0.000	0.000	0.000
176	A	196	PHE	0	0.083	0.057	24.286	0.298	0.298	0.000	0.000	0.000	0.000
177	A	197	PHE	0	0.050	0.047	19.060	-0.196	-0.196	0.000	0.000	0.000	0.000
178	A	198	LYS	1	0.923	0.942	20.095	-14.256	-14.256	0.000	0.000	0.000	0.000
179	A	199	GLU	-1	-0.961	-0.988	21.392	11.707	11.707	0.000	0.000	0.000	0.000
180	A	200	GLU	-1	-0.910	-0.945	24.092	11.264	11.264	0.000	0.000	0.000	0.000
181	A	201	VAL	0	0.009	-0.007	18.571	-0.268	-0.268	0.000	0.000	0.000	0.000
182	A	202	SER	0	-0.013	0.002	22.002	0.064	0.064	0.000	0.000	0.000	0.000
183	A	203	LYS	1	0.973	0.983	23.167	-11.139	-11.139	0.000	0.000	0.000	0.000
184	A	204	LYS	1	0.861	0.943	23.179	-12.114	-12.114	0.000	0.000	0.000	0.000
185	A	205	VAL	0	0.094	0.049	19.741	-0.328	-0.328	0.000	0.000	0.000	0.000
186	A	206	ASN	0	-0.033	-0.019	22.495	0.021	0.021	0.000	0.000	0.000	0.000
187	A	207	ALA	0	-0.097	-0.052	25.372	-0.418	-0.418	0.000	0.000	0.000	0.000
188	A	208	ILE	0	-0.014	0.006	22.377	-0.367	-0.367	0.000	0.000	0.000	0.000
189	A	209	LEU	0	-0.058	-0.034	21.538	0.136	0.136	0.000	0.000	0.000	0.000
190	A	210	LYS	1	0.919	0.975	26.063	-10.490	-10.490	0.000	0.000	0.000	0.000
191	A	211	ASN	0	0.011	-0.010	25.040	-0.423	-0.423	0.000	0.000	0.000	0.000
192	A	212	LYS	1	0.933	0.981	20.738	-14.148	-14.148	0.000	0.000	0.000	0.000
193	A	213	LYS	1	0.993	1.002	22.972	-12.242	-12.242	0.000	0.000	0.000	0.000
194	A	214	ILE	0	-0.009	0.011	21.123	0.730	0.730	0.000	0.000	0.000	0.000
195	A	215	TYR	0	-0.049	-0.045	20.214	-0.582	-0.582	0.000	0.000	0.000	0.000
196	A	216	ILE	0	-0.009	-0.020	20.530	0.569	0.569	0.000	0.000	0.000	0.000
197	A	217	ASP	-1	-0.787	-0.858	19.578	14.676	14.676	0.000	0.000	0.000	0.000
198	A	218	SER	0	-0.103	-0.055	20.280	0.184	0.184	0.000	0.000	0.000	0.000
199	A	219	VAL	0	0.044	0.048	15.897	-0.330	-0.330	0.000	0.000	0.000	0.000
200	A	220	SER	0	-0.056	-0.046	19.271	-0.205	-0.205	0.000	0.000	0.000	0.000
201	A	221	SER	0	-0.006	-0.008	15.989	-0.380	-0.380	0.000	0.000	0.000	0.000
202	A	222	ALA	0	0.030	0.015	14.046	0.221	0.221	0.000	0.000	0.000	0.000
203	A	223	THR	0	0.053	0.044	11.270	0.555	0.555	0.000	0.000	0.000	0.000
204	A	224	ARG	1	0.863	0.915	2.416	-82.165	-78.410	0.803	-2.353	-2.206	0.032
205	A	225	ALA	0	-0.038	-0.017	9.375	-0.469	-0.469	0.000	0.000	0.000	0.000
206	A	226	GLY	0	0.054	0.032	12.897	-1.045	-1.045	0.000	0.000	0.000	0.000
207	A	227	LEU	0	0.023	0.008	7.259	-1.042	-1.042	0.000	0.000	0.000	0.000
208	A	228	HIS	0	-0.051	-0.043	8.851	-3.024	-3.024	0.000	0.000	0.000	0.000
209	A	229	GLU	-1	-0.942	-0.969	12.397	15.970	15.970	0.000	0.000	0.000	0.000
210	A	230	VAL	0	0.019	-0.006	13.912	-1.211	-1.211	0.000	0.000	0.000	0.000
211	A	231	LEU	0	-0.050	-0.019	10.146	-1.008	-1.008	0.000	0.000	0.000	0.000
212	A	232	LYS	1	0.840	0.927	14.708	-20.261	-20.261	0.000	0.000	0.000	0.000
213	A	233	ARG	1	0.824	0.888	17.731	-16.199	-16.199	0.000	0.000	0.000	0.000
214	A	234	ASP	-1	-0.839	-0.929	20.016	13.337	13.337	0.000	0.000	0.000	0.000
215	A	235	ILE	0	-0.059	-0.021	18.623	-0.245	-0.245	0.000	0.000	0.000	0.000
216	A	236	ILE	0	0.003	-0.002	15.932	0.094	0.094	0.000	0.000	0.000	0.000
217	A	237	ASP	-1	-0.818	-0.900	19.108	13.819	13.819	0.000	0.000	0.000	0.000
218	A	238	LYS	1	0.891	0.971	22.161	-11.913	-11.913	0.000	0.000	0.000	0.000
219	A	239	ILE	0	-0.025	-0.017	18.423	-0.298	-0.298	0.000	0.000	0.000	0.000
220	A	240	MET	0	-0.045	-0.019	18.604	0.124	0.124	0.000	0.000	0.000	0.000
221	A	241	THR	0	0.044	-0.006	21.599	-0.459	-0.459	0.000	0.000	0.000	0.000
222	A	242	ASP	-1	-0.855	-0.912	24.794	11.473	11.473	0.000	0.000	0.000	0.000
223	A	243	TYR	0	-0.069	-0.033	22.420	-0.418	-0.418	0.000	0.000	0.000	0.000
224	A	244	GLU	-1	-0.790	-0.914	24.512	11.303	11.303	0.000	0.000	0.000	0.000
225	A	245	ILE	0	0.002	0.005	26.340	-0.520	-0.520	0.000	0.000	0.000	0.000
226	A	246	ALA	0	-0.052	-0.021	27.378	-0.415	-0.415	0.000	0.000	0.000	0.000
227	A	247	ILE	0	-0.060	-0.020	25.205	-0.367	-0.367	0.000	0.000	0.000	0.000
228	A	248	GLY	0	0.056	0.013	28.743	-0.295	-0.295	0.000	0.000	0.000	0.000
229	A	249	ALA	0	-0.010	0.012	31.535	-0.348	-0.348	0.000	0.000	0.000	0.000
230	A	250	LYS	1	0.994	0.988	29.777	-10.518	-10.518	0.000	0.000	0.000	0.000
231	A	251	LYS	1	0.873	0.954	29.778	-10.503	-10.503	0.000	0.000	0.000	0.000
232	A	252	MET	0	0.077	0.049	34.066	-0.210	-0.210	0.000	0.000	0.000	0.000
233	A	253	GLU	-1	-0.923	-0.952	36.792	8.310	8.310	0.000	0.000	0.000	0.000
234	A	254	LYS	1	0.868	0.933	34.000	-8.986	-8.986	0.000	0.000	0.000	0.000
235	A	255	ALA	0	0.015	0.004	37.927	-0.164	-0.164	0.000	0.000	0.000	0.000
236	A	256	MET	0	0.020	0.008	39.724	-0.259	-0.259	0.000	0.000	0.000	0.000
237	A	257	GLU	-1	-0.988	-0.989	41.631	7.300	7.300	0.000	0.000	0.000	0.000
238	A	258	LEU	0	-0.049	-0.016	39.385	-0.143	-0.143	0.000	0.000	0.000	0.000
239	A	259	LEU	0	0.033	0.009	42.914	-0.166	-0.166	0.000	0.000	0.000	0.000
240	A	260	ALA	0	-0.071	-0.023	44.960	-0.178	-0.178	0.000	0.000	0.000	0.000
241	A	261	LYS	1	0.819	0.894	46.186	-6.581	-6.581	0.000	0.000	0.000	0.000
242	A	262	GLN	0	0.034	0.056	43.796	0.013	0.013	0.000	0.000	0.000	0.000
243	A	263	PRO	0	-0.087	-0.051	47.244	-0.114	-0.114	0.000	0.000	0.000	0.000
244	A	264	GLU	-1	-0.847	-0.973	45.862	6.904	6.904	0.000	0.000	0.000	0.000
245	A	265	LEU	0	-0.045	0.009	40.867	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	266	VAL	0	-0.062	-0.030	40.717	0.244	0.244	0.000	0.000	0.000	0.000
247	A	267	THR	0	0.059	0.047	41.356	-0.253	-0.253	0.000	0.000	0.000	0.000
248	A	268	TYR	0	0.017	0.001	41.500	0.173	0.173	0.000	0.000	0.000	0.000
249	A	269	GLY	0	0.020	0.013	42.831	-0.161	-0.161	0.000	0.000	0.000	0.000
250	A	270	LEU	0	0.048	0.008	39.867	0.050	0.050	0.000	0.000	0.000	0.000
251	A	271	GLU	-1	-0.869	-0.955	42.188	6.891	6.891	0.000	0.000	0.000	0.000
252	A	272	GLN	0	-0.025	0.000	44.145	0.037	0.037	0.000	0.000	0.000	0.000
253	A	273	VAL	0	0.003	-0.008	37.778	0.068	0.068	0.000	0.000	0.000	0.000
254	A	274	LYS	1	0.963	0.984	39.463	-7.129	-7.129	0.000	0.000	0.000	0.000
255	A	275	ASN	0	0.029	0.013	40.753	0.072	0.072	0.000	0.000	0.000	0.000
256	A	276	ALA	0	0.007	-0.002	39.784	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	277	ILE	0	-0.022	-0.002	35.511	0.128	0.128	0.000	0.000	0.000	0.000
258	A	278	GLU	-1	-0.972	-0.967	37.698	7.584	7.584	0.000	0.000	0.000	0.000
259	A	279	MET	0	-0.082	-0.036	40.114	-0.049	-0.049	0.000	0.000	0.000	0.000
260	A	280	GLY	0	-0.015	-0.002	36.183	0.066	0.066	0.000	0.000	0.000	0.000
261	A	281	ALA	0	-0.038	-0.022	36.409	0.139	0.139	0.000	0.000	0.000	0.000
262	A	282	VAL	0	0.006	-0.001	33.614	0.010	0.010	0.000	0.000	0.000	0.000
263	A	283	GLU	-1	-0.982	-0.969	32.119	9.423	9.423	0.000	0.000	0.000	0.000
264	A	284	THR	0	-0.037	-0.025	30.798	0.366	0.366	0.000	0.000	0.000	0.000
265	A	285	VAL	0	-0.012	-0.014	31.894	-0.380	-0.380	0.000	0.000	0.000	0.000
266	A	286	LEU	0	-0.019	-0.001	32.416	0.276	0.276	0.000	0.000	0.000	0.000
267	A	287	VAL	0	0.039	0.006	32.647	-0.334	-0.334	0.000	0.000	0.000	0.000
268	A	288	ILE	0	-0.028	0.006	33.775	0.252	0.252	0.000	0.000	0.000	0.000
269	A	289	GLU	-1	-0.823	-0.925	33.205	9.251	9.251	0.000	0.000	0.000	0.000
270	A	290	ASP	-1	-0.833	-0.895	34.540	8.232	8.232	0.000	0.000	0.000	0.000
271	A	291	LEU	0	-0.043	0.005	37.029	-0.091	-0.091	0.000	0.000	0.000	0.000
272	A	292	LEU	0	0.017	-0.001	31.202	0.027	0.027	0.000	0.000	0.000	0.000
273	A	293	SER	0	-0.077	-0.056	34.438	0.217	0.217	0.000	0.000	0.000	0.000
274	A	294	SER	0	-0.100	-0.053	36.709	-0.100	-0.100	0.000	0.000	0.000	0.000
275	A	295	ASP	-1	-0.727	-0.852	39.027	7.695	7.695	0.000	0.000	0.000	0.000
276	A	296	GLU	-1	-0.848	-0.935	40.773	7.117	7.117	0.000	0.000	0.000	0.000
277	A	297	GLN	0	-0.087	-0.046	39.837	0.149	0.149	0.000	0.000	0.000	0.000
278	A	298	GLU	-1	-0.942	-0.935	40.611	7.188	7.188	0.000	0.000	0.000	0.000
279	A	299	ARG	1	0.920	0.978	34.690	-8.679	-8.679	0.000	0.000	0.000	0.000
280	A	300	LEU	0	0.010	0.019	34.548	0.203	0.203	0.000	0.000	0.000	0.000
281	A	301	THR	0	-0.068	-0.078	35.442	0.094	0.094	0.000	0.000	0.000	0.000
282	A	302	ILE	0	0.000	-0.020	34.996	0.069	0.069	0.000	0.000	0.000	0.000
283	A	303	GLU	-1	-0.916	-0.948	30.594	9.801	9.801	0.000	0.000	0.000	0.000
284	A	304	ARG	1	0.937	0.963	31.653	-8.484	-8.484	0.000	0.000	0.000	0.000
285	A	305	MET	0	-0.079	-0.020	32.884	0.044	0.044	0.000	0.000	0.000	0.000
286	A	306	LEU	0	0.004	-0.014	30.265	0.051	0.051	0.000	0.000	0.000	0.000
287	A	307	GLU	-1	-0.891	-0.932	27.633	10.698	10.698	0.000	0.000	0.000	0.000
288	A	308	ASP	-1	-0.934	-0.973	29.105	9.045	9.045	0.000	0.000	0.000	0.000
289	A	309	ILE	0	-0.043	-0.023	30.553	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	310	GLU	-1	-0.871	-0.917	24.890	12.100	12.100	0.000	0.000	0.000	0.000
291	A	311	ASN	0	-0.133	-0.045	26.798	0.553	0.553	0.000	0.000	0.000	0.000
292	A	312	LYS	1	0.881	0.919	28.406	-9.128	-9.128	0.000	0.000	0.000	0.000
293	A	313	ARG	1	0.886	0.936	25.645	-11.258	-11.258	0.000	0.000	0.000	0.000
294	A	314	GLY	0	0.018	0.025	27.898	-0.060	-0.060	0.000	0.000	0.000	0.000
295	A	315	GLU	-1	-0.911	-0.973	26.859	11.478	11.478	0.000	0.000	0.000	0.000
296	A	316	VAL	0	0.034	0.010	27.418	-0.515	-0.515	0.000	0.000	0.000	0.000
297	A	317	ILE	0	-0.047	-0.006	27.539	0.333	0.333	0.000	0.000	0.000	0.000
298	A	318	LEU	0	0.021	-0.009	28.449	-0.491	-0.491	0.000	0.000	0.000	0.000
299	A	319	VAL	0	-0.055	-0.033	30.394	0.100	0.100	0.000	0.000	0.000	0.000
300	A	320	PRO	0	0.054	0.034	30.614	-0.270	-0.270	0.000	0.000	0.000	0.000
301	A	321	LYS	1	0.926	0.919	33.268	-8.694	-8.694	0.000	0.000	0.000	0.000
302	A	322	GLU	-1	-0.915	-0.961	32.111	9.462	9.462	0.000	0.000	0.000	0.000
303	A	323	SER	0	0.011	0.035	33.167	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	324	PRO	0	-0.024	-0.019	34.269	-0.238	-0.238	0.000	0.000	0.000	0.000
305	A	325	ILE	0	0.029	-0.004	35.938	-0.163	-0.163	0.000	0.000	0.000	0.000
306	A	326	TYR	0	-0.091	-0.058	36.355	-0.315	-0.315	0.000	0.000	0.000	0.000
307	A	327	PHE	0	-0.041	-0.032	38.262	-0.146	-0.146	0.000	0.000	0.000	0.000
308	A	328	GLU	-1	-0.903	-0.955	41.028	7.569	7.569	0.000	0.000	0.000	0.000
309	A	329	LEU	0	0.020	0.009	36.306	-0.169	-0.169	0.000	0.000	0.000	0.000
310	A	330	LYS	1	0.940	0.972	40.694	-7.686	-7.686	0.000	0.000	0.000	0.000
311	A	331	ASN	0	-0.064	-0.017	42.371	-0.248	-0.248	0.000	0.000	0.000	0.000
312	A	332	LEU	0	-0.040	-0.013	43.128	-0.185	-0.185	0.000	0.000	0.000	0.000
313	A	333	THR	0	-0.076	-0.051	43.249	0.133	0.133	0.000	0.000	0.000	0.000
314	A	334	GLY	0	0.070	0.023	40.479	0.035	0.035	0.000	0.000	0.000	0.000
315	A	335	ILE	0	-0.004	0.005	36.837	0.247	0.247	0.000	0.000	0.000	0.000
316	A	336	LEU	0	0.003	0.002	38.030	-0.266	-0.266	0.000	0.000	0.000	0.000
317	A	337	ALA	0	0.001	0.006	36.818	0.275	0.275	0.000	0.000	0.000	0.000
318	A	338	ILE	0	-0.016	-0.008	35.222	-0.260	-0.260	0.000	0.000	0.000	0.000
319	A	339	LEU	0	-0.047	-0.043	36.547	0.165	0.165	0.000	0.000	0.000	0.000
320	A	340	ARG	1	0.852	0.932	31.221	-9.208	-9.208	0.000	0.000	0.000	0.000
321	A	341	PHE	0	-0.037	-0.027	38.112	-0.100	-0.100	0.000	0.000	0.000	0.000
322	A	342	ARG	1	0.933	0.976	41.796	-6.286	-6.286	0.000	0.000	0.000	0.000
323	A	343	ILE	0	0.080	0.034	42.424	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	344	ASN	0	-0.031	-0.007	45.600	-0.139	-0.139	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASP)