FMO DATABASE

FMODB ID: 8528Y

Calculation Name: 2GAS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GAS

Chain ID: A

ChEMBL ID:

UniProt ID: P52575

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4524636.075826
FMO2-HF: Nuclear repulsion	4406501.124195
FMO2-HF: Total energy	-118134.951631
FMO2-MP2: Total energy	-118487.457359

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:3:THR)

Summations of interaction energy for fragment #1(A:3:THR)

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.
-14.994	-7.421	3.672	-4.457	-6.788	-0.031

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.012

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	5	ASN	0	-0.095	-0.040	3.462	-4.524	-2.369	0.003	-0.914	-1.243	0.003
4	A	6	LYS	1	0.887	0.952	4.738	-1.845	-1.735	-0.001	-0.008	-0.100	0.000
5	A	7	ILE	0	0.044	0.016	5.501	0.425	0.425	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.020	-0.003	8.783	-0.200	-0.200	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.018	-0.007	11.197	0.087	0.087	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.021	-0.002	14.570	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.038	0.015	18.272	0.002	0.002	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.025	0.009	16.891	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.022	0.024	18.398	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.018	0.025	21.150	0.017	0.017	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.002	0.000	21.056	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	16	ILE	0	0.049	0.021	18.501	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.046	0.014	17.245	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.883	0.942	15.970	0.249	0.249	0.000	0.000	0.000	0.000
17	A	19	HIS	0	0.044	0.017	15.416	-0.123	-0.123	0.000	0.000	0.000	0.000
18	A	20	ILE	0	-0.023	0.007	12.263	-0.084	-0.084	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.016	-0.004	11.112	-0.152	-0.152	0.000	0.000	0.000	0.000
20	A	22	TRP	0	0.001	-0.018	10.868	-0.180	-0.180	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.000	0.013	9.776	-0.210	-0.210	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.009	-0.026	6.791	-0.299	-0.299	0.000	0.000	0.000	0.000
23	A	25	ILE	0	0.002	-0.005	5.878	-0.795	-0.795	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.899	0.955	7.086	0.738	0.738	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.040	-0.022	3.631	-0.178	0.007	0.003	-0.045	-0.144	0.000
26	A	28	GLY	0	0.019	0.017	2.675	-3.427	-2.244	1.835	-1.125	-1.892	-0.014
27	A	29	ASN	0	-0.055	-0.024	2.563	-6.499	-3.584	1.801	-2.000	-2.716	-0.018
28	A	30	PRO	0	0.010	0.021	3.585	1.143	1.428	0.007	-0.049	-0.244	0.000
29	A	31	THR	0	0.007	0.010	6.477	0.455	0.455	0.000	0.000	0.000	0.000
30	A	32	TYR	0	0.010	0.000	9.332	0.099	0.099	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.029	0.016	12.768	0.037	0.037	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.020	0.008	15.890	0.017	0.017	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.016	-0.016	18.946	0.006	0.006	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.887	0.937	22.052	0.125	0.125	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.878	0.936	22.558	0.238	0.238	0.000	0.000	0.000	0.000
36	A	38	THR	0	0.030	0.007	27.207	0.010	0.010	0.000	0.000	0.000	0.000
37	A	48	ILE	0	0.010	0.008	30.102	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	49	THR	0	-0.064	-0.039	30.179	0.009	0.009	0.000	0.000	0.000	0.000
39	A	50	ALA	0	0.041	0.011	32.670	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	51	ALA	0	-0.057	-0.013	28.591	0.000	0.000	0.000	0.000	0.000	0.000
41	A	52	ASN	0	0.069	0.033	29.629	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	53	PRO	0	0.033	0.003	29.199	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	54	GLU	-1	-0.870	-0.920	29.344	-0.192	-0.192	0.000	0.000	0.000	0.000
44	A	55	THR	0	0.007	-0.007	25.032	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	56	LYS	1	0.876	0.938	24.806	0.181	0.181	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.936	-0.965	24.233	-0.265	-0.265	0.000	0.000	0.000	0.000
47	A	58	GLU	-1	-0.879	-0.938	24.515	-0.315	-0.315	0.000	0.000	0.000	0.000
48	A	59	LEU	0	-0.066	-0.036	20.262	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	60	ILE	0	-0.062	-0.034	19.795	-0.053	-0.053	0.000	0.000	0.000	0.000
50	A	61	ASP	-1	-0.858	-0.920	19.886	-0.402	-0.402	0.000	0.000	0.000	0.000
51	A	62	ASN	0	-0.022	-0.003	17.550	-0.087	-0.087	0.000	0.000	0.000	0.000
52	A	63	TYR	0	0.006	-0.038	15.779	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	64	GLN	0	0.011	0.001	15.203	-0.087	-0.087	0.000	0.000	0.000	0.000
54	A	65	SER	0	-0.100	-0.046	16.556	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	66	LEU	0	-0.037	-0.025	12.794	-0.049	-0.049	0.000	0.000	0.000	0.000
56	A	67	GLY	0	-0.004	0.009	11.794	-0.221	-0.221	0.000	0.000	0.000	0.000
57	A	68	VAL	0	-0.055	-0.021	11.815	-0.059	-0.059	0.000	0.000	0.000	0.000
58	A	69	ILE	0	-0.022	-0.008	11.025	0.141	0.141	0.000	0.000	0.000	0.000
59	A	70	LEU	0	-0.021	-0.010	14.384	0.041	0.041	0.000	0.000	0.000	0.000
60	A	71	LEU	0	-0.048	-0.017	15.182	0.036	0.036	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-0.872	-0.946	18.991	-0.177	-0.177	0.000	0.000	0.000	0.000
62	A	73	GLY	0	0.061	0.004	22.689	0.023	0.023	0.000	0.000	0.000	0.000
63	A	74	ASP	-1	-0.843	-0.919	23.873	-0.103	-0.103	0.000	0.000	0.000	0.000
64	A	75	ILE	0	0.010	0.012	22.072	0.011	0.011	0.000	0.000	0.000	0.000
65	A	76	ASN	0	-0.045	-0.034	25.146	0.025	0.025	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.885	-0.922	27.243	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	78	HIS	0	-0.011	-0.030	26.473	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	79	GLU	-1	-0.897	-0.941	25.622	0.007	0.007	0.000	0.000	0.000	0.000
69	A	80	THR	0	-0.057	-0.028	24.289	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	81	LEU	0	-0.016	0.003	21.413	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	82	VAL	0	0.000	0.006	20.717	0.007	0.007	0.000	0.000	0.000	0.000
72	A	83	LYS	1	0.899	0.953	20.642	0.115	0.115	0.000	0.000	0.000	0.000
73	A	84	ALA	0	-0.020	-0.011	18.185	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	85	ILE	0	0.050	0.007	16.348	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	86	LYS	1	0.882	0.961	15.834	-0.126	-0.126	0.000	0.000	0.000	0.000
76	A	87	GLN	0	-0.058	-0.017	15.090	0.044	0.044	0.000	0.000	0.000	0.000
77	A	88	VAL	0	-0.045	-0.004	11.198	-0.066	-0.066	0.000	0.000	0.000	0.000
78	A	89	ASP	-1	-0.791	-0.882	8.583	1.048	1.048	0.000	0.000	0.000	0.000
79	A	90	ILE	0	0.006	0.005	7.336	0.059	0.059	0.000	0.000	0.000	0.000
80	A	91	VAL	0	-0.003	0.007	10.841	-0.191	-0.191	0.000	0.000	0.000	0.000
81	A	92	ILE	0	0.023	0.015	10.528	0.047	0.047	0.000	0.000	0.000	0.000
82	A	93	CYS	0	-0.020	-0.010	14.723	-0.068	-0.068	0.000	0.000	0.000	0.000
83	A	94	ALA	0	-0.022	0.004	17.311	0.013	0.013	0.000	0.000	0.000	0.000
84	A	95	ALA	0	0.013	0.017	18.900	0.006	0.006	0.000	0.000	0.000	0.000
85	A	96	GLY	0	-0.001	-0.024	22.398	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	97	ARG	1	0.915	0.961	24.977	0.121	0.121	0.000	0.000	0.000	0.000
87	A	98	LEU	0	-0.054	-0.028	22.056	0.006	0.006	0.000	0.000	0.000	0.000
88	A	99	LEU	0	0.039	0.036	26.223	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	100	ILE	0	0.024	0.018	26.055	0.004	0.004	0.000	0.000	0.000	0.000
90	A	101	GLU	-1	-0.733	-0.887	27.241	0.006	0.006	0.000	0.000	0.000	0.000
91	A	102	ASP	-1	-0.838	-0.903	27.093	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	103	GLN	0	-0.037	-0.021	22.707	0.010	0.010	0.000	0.000	0.000	0.000
93	A	104	VAL	0	0.033	0.023	24.815	0.019	0.019	0.000	0.000	0.000	0.000
94	A	105	LYS	1	0.804	0.876	26.840	0.018	0.018	0.000	0.000	0.000	0.000
95	A	106	ILE	0	-0.010	-0.001	20.433	0.001	0.001	0.000	0.000	0.000	0.000
96	A	107	ILE	0	0.046	0.022	21.497	0.019	0.019	0.000	0.000	0.000	0.000
97	A	108	LYS	1	0.898	0.966	23.489	-0.054	-0.054	0.000	0.000	0.000	0.000
98	A	109	ALA	0	-0.013	-0.018	22.647	0.011	0.011	0.000	0.000	0.000	0.000
99	A	110	ILE	0	-0.002	-0.007	17.578	0.013	0.013	0.000	0.000	0.000	0.000
100	A	111	LYS	1	0.792	0.876	20.768	-0.188	-0.188	0.000	0.000	0.000	0.000
101	A	112	GLU	-1	-0.839	-0.904	23.335	0.096	0.096	0.000	0.000	0.000	0.000
102	A	113	ALA	0	-0.078	-0.044	19.272	0.005	0.005	0.000	0.000	0.000	0.000
103	A	114	GLY	0	0.033	0.013	20.527	0.011	0.011	0.000	0.000	0.000	0.000
104	A	115	ASN	0	-0.050	-0.028	14.610	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	116	VAL	0	-0.044	-0.019	14.268	0.089	0.089	0.000	0.000	0.000	0.000
106	A	117	LYS	1	0.902	0.935	9.471	-1.554	-1.554	0.000	0.000	0.000	0.000
107	A	118	LYS	1	0.819	0.912	10.267	-1.059	-1.059	0.000	0.000	0.000	0.000
108	A	119	PHE	0	-0.001	-0.004	13.352	-0.080	-0.080	0.000	0.000	0.000	0.000
109	A	120	PHE	0	0.019	0.011	11.400	0.010	0.010	0.000	0.000	0.000	0.000
110	A	121	PRO	0	0.041	0.028	16.236	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	122	SER	0	0.009	-0.008	19.455	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	123	GLU	-1	-0.821	-0.870	20.416	0.088	0.088	0.000	0.000	0.000	0.000
113	A	124	PHE	0	-0.057	-0.062	16.230	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	125	GLY	0	0.061	0.023	21.495	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	126	LEU	0	0.001	0.018	24.320	0.008	0.008	0.000	0.000	0.000	0.000
116	A	127	ASP	-1	-0.727	-0.867	25.581	0.125	0.125	0.000	0.000	0.000	0.000
117	A	128	VAL	0	-0.007	-0.011	26.412	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	129	ASP	-1	-0.801	-0.847	27.565	0.125	0.125	0.000	0.000	0.000	0.000
119	A	130	ARG	1	0.668	0.807	26.008	-0.129	-0.129	0.000	0.000	0.000	0.000
120	A	131	HIS	0	-0.002	0.007	31.227	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	132	ASP	-1	-0.901	-0.953	33.641	0.049	0.049	0.000	0.000	0.000	0.000
122	A	133	ALA	0	-0.021	0.002	35.363	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	134	VAL	0	0.023	0.009	37.418	0.004	0.004	0.000	0.000	0.000	0.000
124	A	135	GLU	-1	-0.820	-0.899	39.041	0.011	0.011	0.000	0.000	0.000	0.000
125	A	136	PRO	0	-0.051	-0.039	39.248	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	137	VAL	0	0.012	-0.004	33.689	0.000	0.000	0.000	0.000	0.000	0.000
127	A	138	ARG	1	0.843	0.933	34.692	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	139	GLN	0	-0.002	-0.017	35.159	0.009	0.009	0.000	0.000	0.000	0.000
129	A	140	VAL	0	-0.010	-0.004	30.722	0.002	0.002	0.000	0.000	0.000	0.000
130	A	141	PHE	0	-0.006	-0.015	30.437	0.002	0.002	0.000	0.000	0.000	0.000
131	A	142	GLU	-1	-0.789	-0.903	30.579	0.065	0.065	0.000	0.000	0.000	0.000
132	A	143	GLU	-1	-0.935	-0.952	30.691	0.018	0.018	0.000	0.000	0.000	0.000
133	A	144	LYS	1	0.846	0.901	24.603	0.012	0.012	0.000	0.000	0.000	0.000
134	A	145	ALA	0	0.044	0.030	27.149	0.015	0.015	0.000	0.000	0.000	0.000
135	A	146	SER	0	-0.044	-0.034	28.932	0.015	0.015	0.000	0.000	0.000	0.000
136	A	147	ILE	0	-0.040	-0.023	24.498	0.010	0.010	0.000	0.000	0.000	0.000
137	A	148	ARG	1	0.698	0.815	24.082	-0.101	-0.101	0.000	0.000	0.000	0.000
138	A	149	ARG	1	0.757	0.834	25.670	-0.122	-0.122	0.000	0.000	0.000	0.000
139	A	150	VAL	0	-0.022	-0.002	26.643	0.010	0.010	0.000	0.000	0.000	0.000
140	A	151	ILE	0	0.002	-0.004	21.226	0.013	0.013	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.788	-0.860	23.861	0.221	0.221	0.000	0.000	0.000	0.000
142	A	153	ALA	0	-0.054	-0.018	25.291	0.014	0.014	0.000	0.000	0.000	0.000
143	A	154	GLU	-1	-0.894	-0.938	25.043	0.175	0.175	0.000	0.000	0.000	0.000
144	A	155	GLY	0	-0.009	0.017	23.762	0.012	0.012	0.000	0.000	0.000	0.000
145	A	156	VAL	0	-0.055	-0.024	18.798	0.035	0.035	0.000	0.000	0.000	0.000
146	A	157	PRO	0	0.002	0.015	15.828	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	158	TYR	0	-0.033	-0.037	16.875	0.007	0.007	0.000	0.000	0.000	0.000
148	A	159	THR	0	0.016	-0.004	14.373	0.089	0.089	0.000	0.000	0.000	0.000
149	A	160	TYR	0	-0.037	-0.037	16.715	-0.046	-0.046	0.000	0.000	0.000	0.000
150	A	161	LEU	0	0.011	0.008	15.290	0.015	0.015	0.000	0.000	0.000	0.000
151	A	162	CYS	0	0.008	0.013	18.379	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	163	CYS	0	-0.018	-0.013	19.448	0.000	0.000	0.000	0.000	0.000	0.000
153	A	164	HIS	0	-0.032	-0.010	21.417	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	165	ALA	0	0.008	0.012	25.167	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	166	PHE	0	0.039	0.020	20.086	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	167	THR	0	0.027	-0.011	24.362	0.004	0.004	0.000	0.000	0.000	0.000
157	A	168	GLY	0	-0.067	-0.036	25.335	0.007	0.007	0.000	0.000	0.000	0.000
158	A	169	TYR	0	-0.075	-0.037	24.931	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	170	PHE	0	0.017	0.007	28.372	0.008	0.008	0.000	0.000	0.000	0.000
160	A	171	LEU	0	-0.012	0.000	28.186	0.003	0.003	0.000	0.000	0.000	0.000
161	A	172	ARG	1	0.838	0.911	29.942	0.139	0.139	0.000	0.000	0.000	0.000
162	A	173	ASN	0	0.014	0.008	31.596	0.001	0.001	0.000	0.000	0.000	0.000
163	A	174	LEU	0	-0.019	-0.032	34.020	0.007	0.007	0.000	0.000	0.000	0.000
164	A	175	ALA	0	0.012	0.016	34.525	0.008	0.008	0.000	0.000	0.000	0.000
165	A	176	GLN	0	-0.041	-0.009	35.867	0.009	0.009	0.000	0.000	0.000	0.000
166	A	177	LEU	0	0.002	-0.011	38.399	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	178	ASP	-1	-0.978	-0.988	40.302	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	179	ALA	0	0.026	0.022	38.977	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	180	THR	0	-0.037	-0.035	35.154	0.001	0.001	0.000	0.000	0.000	0.000
170	A	181	ASP	-1	-0.844	-0.892	34.346	-0.131	-0.131	0.000	0.000	0.000	0.000
171	A	182	PRO	0	0.034	0.025	34.238	0.007	0.007	0.000	0.000	0.000	0.000
172	A	183	PRO	0	0.012	0.035	36.967	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	184	ARG	1	0.917	0.925	38.445	0.094	0.094	0.000	0.000	0.000	0.000
174	A	185	ASP	-1	-0.882	-0.941	42.620	-0.050	-0.050	0.000	0.000	0.000	0.000
175	A	186	LYS	1	0.830	0.901	45.272	0.048	0.048	0.000	0.000	0.000	0.000
176	A	187	VAL	0	-0.025	-0.002	40.529	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	188	VAL	0	0.014	0.001	42.977	0.004	0.004	0.000	0.000	0.000	0.000
178	A	189	ILE	0	-0.031	-0.008	40.829	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	190	LEU	0	0.014	0.009	39.330	0.003	0.003	0.000	0.000	0.000	0.000
180	A	191	GLY	0	0.050	0.009	41.491	0.002	0.002	0.000	0.000	0.000	0.000
181	A	192	ASP	-1	-0.823	-0.920	42.526	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	193	GLY	0	0.048	0.025	40.135	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	194	ASN	0	-0.122	-0.073	39.419	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	195	VAL	0	0.045	0.036	35.593	0.005	0.005	0.000	0.000	0.000	0.000
185	A	196	LYS	1	0.731	0.841	31.925	0.007	0.007	0.000	0.000	0.000	0.000
186	A	197	GLY	0	0.076	0.054	31.040	0.005	0.005	0.000	0.000	0.000	0.000
187	A	198	ALA	0	-0.031	-0.023	25.501	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	199	TYR	0	0.003	0.009	25.858	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	200	VAL	0	0.021	0.005	19.318	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	201	THR	0	0.014	0.004	19.866	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	202	GLU	-1	-0.790	-0.917	19.573	-0.206	-0.206	0.000	0.000	0.000	0.000
192	A	203	ALA	0	0.008	0.007	16.722	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	204	ASP	-1	-0.788	-0.891	15.122	-0.353	-0.353	0.000	0.000	0.000	0.000
194	A	205	VAL	0	0.012	0.013	15.167	0.007	0.007	0.000	0.000	0.000	0.000
195	A	206	GLY	0	-0.001	0.021	13.768	0.029	0.029	0.000	0.000	0.000	0.000
196	A	207	THR	0	-0.005	-0.018	10.534	-0.094	-0.094	0.000	0.000	0.000	0.000
197	A	208	PHE	0	0.026	-0.004	10.519	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	209	THR	0	-0.013	-0.017	12.329	0.133	0.133	0.000	0.000	0.000	0.000
199	A	210	ILE	0	-0.014	0.000	6.132	0.169	0.169	0.000	0.000	0.000	0.000
200	A	211	ARG	1	0.821	0.903	7.673	0.150	0.150	0.000	0.000	0.000	0.000
201	A	212	ALA	0	0.048	0.030	8.976	0.318	0.318	0.000	0.000	0.000	0.000
202	A	213	ALA	0	-0.016	-0.019	7.826	0.246	0.246	0.000	0.000	0.000	0.000
203	A	214	ASN	0	-0.046	-0.034	3.485	1.735	2.475	0.024	-0.316	-0.449	-0.002
204	A	215	ASP	-1	-0.754	-0.828	6.225	1.681	1.681	0.000	0.000	0.000	0.000
205	A	216	PRO	0	-0.025	-0.022	8.071	-0.214	-0.214	0.000	0.000	0.000	0.000
206	A	217	ASN	0	-0.060	-0.046	10.816	-0.233	-0.233	0.000	0.000	0.000	0.000
207	A	218	THR	0	-0.009	0.003	12.047	-0.114	-0.114	0.000	0.000	0.000	0.000
208	A	219	LEU	0	-0.021	-0.001	14.580	-0.075	-0.075	0.000	0.000	0.000	0.000
209	A	220	ASN	0	-0.013	-0.009	15.776	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	221	LYS	1	0.843	0.962	17.494	-0.457	-0.457	0.000	0.000	0.000	0.000
211	A	222	ALA	0	0.003	0.012	18.597	0.000	0.000	0.000	0.000	0.000	0.000
212	A	223	VAL	0	-0.016	-0.021	15.253	0.017	0.017	0.000	0.000	0.000	0.000
213	A	224	HIS	0	-0.006	0.006	18.652	-0.060	-0.060	0.000	0.000	0.000	0.000
214	A	225	ILE	0	-0.005	-0.007	17.016	0.001	0.001	0.000	0.000	0.000	0.000
215	A	226	ARG	1	0.772	0.856	20.836	-0.092	-0.092	0.000	0.000	0.000	0.000
216	A	227	LEU	0	-0.006	0.000	19.114	0.008	0.008	0.000	0.000	0.000	0.000
217	A	228	PRO	0	0.064	0.022	23.098	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.884	0.954	23.342	0.119	0.119	0.000	0.000	0.000	0.000
219	A	230	ASN	0	-0.046	-0.033	23.616	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	231	TYR	0	0.013	0.017	26.881	0.001	0.001	0.000	0.000	0.000	0.000
221	A	232	LEU	0	-0.033	-0.029	28.798	0.002	0.002	0.000	0.000	0.000	0.000
222	A	233	THR	0	0.043	0.028	32.133	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	234	GLN	0	0.074	0.035	35.417	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	235	ASN	0	-0.006	-0.018	36.914	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	236	GLU	-1	-0.806	-0.863	34.822	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	237	VAL	0	-0.019	-0.005	32.474	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	238	ILE	0	-0.007	-0.009	35.071	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	239	ALA	0	0.028	0.026	38.473	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	240	LEU	0	-0.065	-0.029	31.502	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	241	TRP	0	-0.015	-0.038	34.929	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	242	GLU	-1	-0.749	-0.851	36.964	-0.050	-0.050	0.000	0.000	0.000	0.000
232	A	243	LYS	1	0.822	0.907	34.003	0.081	0.081	0.000	0.000	0.000	0.000
233	A	244	LYS	1	0.726	0.864	32.032	0.111	0.111	0.000	0.000	0.000	0.000
234	A	245	ILE	0	-0.045	-0.017	37.744	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	246	GLY	0	-0.028	0.008	40.555	0.002	0.002	0.000	0.000	0.000	0.000
236	A	247	LYS	1	0.824	0.909	43.332	0.061	0.061	0.000	0.000	0.000	0.000
237	A	248	THR	0	-0.016	-0.010	43.946	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	249	LEU	0	-0.054	-0.016	40.982	0.000	0.000	0.000	0.000	0.000	0.000
239	A	250	GLU	-1	-0.842	-0.915	45.470	-0.037	-0.037	0.000	0.000	0.000	0.000
240	A	251	LYS	1	0.799	0.871	43.458	0.038	0.038	0.000	0.000	0.000	0.000
241	A	252	THR	0	-0.015	0.005	46.480	0.003	0.003	0.000	0.000	0.000	0.000
242	A	253	TYR	0	-0.050	-0.026	43.548	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	254	VAL	0	-0.011	0.001	45.938	0.001	0.001	0.000	0.000	0.000	0.000
244	A	255	SER	0	0.003	-0.012	46.048	0.001	0.001	0.000	0.000	0.000	0.000
245	A	256	GLU	-1	-0.681	-0.844	43.541	0.008	0.008	0.000	0.000	0.000	0.000
246	A	257	GLU	-1	-0.892	-0.953	46.102	0.002	0.002	0.000	0.000	0.000	0.000
247	A	258	GLN	0	-0.013	0.005	49.223	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	259	VAL	0	0.023	0.014	42.533	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	260	LEU	0	-0.008	-0.010	43.726	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	261	LYS	1	0.777	0.878	46.282	0.012	0.012	0.000	0.000	0.000	0.000
251	A	262	ASP	-1	-0.897	-0.954	46.210	-0.025	-0.025	0.000	0.000	0.000	0.000
252	A	263	ILE	0	-0.012	-0.006	41.813	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	264	GLN	0	-0.077	-0.047	45.123	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	265	GLU	-1	-0.832	-0.894	47.721	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	266	SER	0	-0.021	0.023	45.096	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	267	SER	0	-0.032	-0.017	46.312	0.001	0.001	0.000	0.000	0.000	0.000
257	A	268	PHE	0	0.035	0.032	37.447	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	269	PRO	0	-0.031	-0.029	38.161	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	270	HIS	1	0.948	0.951	39.438	0.042	0.042	0.000	0.000	0.000	0.000
260	A	271	ASN	0	0.095	0.046	41.204	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	272	TYR	0	0.021	0.004	32.806	0.000	0.000	0.000	0.000	0.000	0.000
262	A	273	LEU	0	-0.030	-0.005	35.197	0.002	0.002	0.000	0.000	0.000	0.000
263	A	274	LEU	0	0.050	0.023	37.152	0.000	0.000	0.000	0.000	0.000	0.000
264	A	275	ALA	0	-0.008	0.007	38.443	0.003	0.003	0.000	0.000	0.000	0.000
265	A	276	LEU	0	-0.014	-0.001	31.112	0.004	0.004	0.000	0.000	0.000	0.000
266	A	277	TYR	0	0.020	-0.010	33.612	0.002	0.002	0.000	0.000	0.000	0.000
267	A	278	HIS	0	-0.019	-0.012	36.343	0.002	0.002	0.000	0.000	0.000	0.000
268	A	279	SER	0	-0.035	-0.050	33.712	0.006	0.006	0.000	0.000	0.000	0.000
269	A	280	GLN	0	0.019	0.012	30.496	0.003	0.003	0.000	0.000	0.000	0.000
270	A	281	GLN	0	-0.113	-0.075	33.794	0.001	0.001	0.000	0.000	0.000	0.000
271	A	282	ILE	0	-0.061	-0.018	36.647	0.001	0.001	0.000	0.000	0.000	0.000
272	A	283	LYS	1	0.816	0.890	36.837	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	284	GLY	0	0.046	0.035	34.513	0.005	0.005	0.000	0.000	0.000	0.000
274	A	285	ASP	-1	-0.814	-0.883	31.180	0.010	0.010	0.000	0.000	0.000	0.000
275	A	286	ALA	0	0.033	0.007	28.406	0.008	0.008	0.000	0.000	0.000	0.000
276	A	287	VAL	0	-0.088	-0.043	29.211	0.005	0.005	0.000	0.000	0.000	0.000
277	A	288	TYR	0	-0.001	-0.014	25.182	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	289	GLU	-1	-0.929	-0.946	29.297	0.093	0.093	0.000	0.000	0.000	0.000
279	A	290	ILE	0	-0.048	-0.039	23.694	0.003	0.003	0.000	0.000	0.000	0.000
280	A	291	ASP	-1	-0.789	-0.891	26.272	0.211	0.211	0.000	0.000	0.000	0.000
281	A	292	PRO	0	0.027	0.007	23.451	0.017	0.017	0.000	0.000	0.000	0.000
282	A	293	ALA	0	-0.012	-0.003	22.602	0.039	0.039	0.000	0.000	0.000	0.000
283	A	294	LYS	1	0.846	0.894	22.935	-0.168	-0.168	0.000	0.000	0.000	0.000
284	A	295	ASP	-1	-0.739	-0.822	21.652	0.184	0.184	0.000	0.000	0.000	0.000
285	A	296	ILE	0	0.011	0.007	15.948	0.023	0.023	0.000	0.000	0.000	0.000
286	A	297	GLU	-1	-0.748	-0.841	19.413	0.074	0.074	0.000	0.000	0.000	0.000
287	A	298	ALA	0	0.003	-0.008	16.834	0.016	0.016	0.000	0.000	0.000	0.000
288	A	299	SER	0	-0.067	-0.056	17.318	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	300	GLU	-1	-0.888	-0.929	19.620	0.091	0.091	0.000	0.000	0.000	0.000
290	A	301	ALA	0	-0.037	-0.009	14.852	0.022	0.022	0.000	0.000	0.000	0.000
291	A	302	TYR	0	-0.133	-0.108	11.755	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	303	PRO	0	0.037	0.021	14.666	-0.076	-0.076	0.000	0.000	0.000	0.000
293	A	304	ASP	-1	-0.879	-0.919	11.798	-0.086	-0.086	0.000	0.000	0.000	0.000
294	A	305	VAL	0	-0.021	-0.012	12.150	-0.091	-0.091	0.000	0.000	0.000	0.000
295	A	306	THR	0	-0.047	-0.026	14.676	0.047	0.047	0.000	0.000	0.000	0.000
296	A	307	TYR	0	-0.003	0.006	17.480	-0.031	-0.031	0.000	0.000	0.000	0.000
297	A	308	THR	0	-0.019	0.000	18.970	0.008	0.008	0.000	0.000	0.000	0.000
298	A	309	THR	0	-0.053	-0.076	21.722	0.026	0.026	0.000	0.000	0.000	0.000
299	A	310	ALA	0	0.048	0.018	25.017	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	311	ASP	-1	-0.800	-0.888	27.733	-0.108	-0.108	0.000	0.000	0.000	0.000
301	A	312	GLU	-1	-0.799	-0.886	24.699	-0.186	-0.186	0.000	0.000	0.000	0.000
302	A	313	TYR	0	0.039	0.009	24.994	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	314	LEU	0	0.051	0.010	27.104	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	315	ASN	0	0.034	0.020	29.414	0.016	0.016	0.000	0.000	0.000	0.000
305	A	316	GLN	0	-0.103	-0.038	26.767	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	317	PHE	0	0.016	0.015	29.890	0.002	0.002	0.000	0.000	0.000	0.000
307	A	318	VAL	0	-0.033	0.016	34.129	0.017	0.017	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)