FMO DATABASE

FMODB ID: YZ332

Calculation Name: 2H4R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H4R

Chain ID: A

ChEMBL ID:

UniProt ID: O73790

Base Structure: X-ray

Registration Date: 2023-09-20

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	370
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6704095.399334
FMO2-HF: Nuclear repulsion	6552634.504882
FMO2-HF: Total energy	-151460.894452
FMO2-MP2: Total energy	-151901.075419

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:GLU)

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

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.
-186.324	-191.924	36.639	-16.837	-14.202	0.116

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.868 / q_NPA : -0.925

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	0	SER	0	-0.089	-0.090	1.577	-34.864	-44.575	31.789	-13.582	-8.496	0.086
4	A	1	MET	0	-0.034	-0.018	2.567	-14.977	-14.489	4.670	-1.695	-3.463	0.015
5	A	2	GLU	-1	-0.926	-0.947	4.396	27.371	27.684	-0.001	-0.035	-0.277	0.000
6	A	3	GLN	0	0.019	0.013	6.772	-5.087	-5.087	0.000	0.000	0.000	0.000
7	A	4	VAL	0	0.014	0.012	7.537	-3.001	-3.001	0.000	0.000	0.000	0.000
8	A	5	SER	0	0.006	-0.008	8.564	-1.669	-1.669	0.000	0.000	0.000	0.000
9	A	6	ALA	0	0.014	0.011	10.463	-2.361	-2.361	0.000	0.000	0.000	0.000
10	A	7	SER	0	-0.042	-0.019	12.037	-1.789	-1.789	0.000	0.000	0.000	0.000
11	A	8	ILE	0	0.027	0.016	11.960	-1.611	-1.611	0.000	0.000	0.000	0.000
12	A	9	GLY	0	0.017	0.028	14.733	-1.414	-1.414	0.000	0.000	0.000	0.000
13	A	10	ASN	0	-0.012	-0.025	15.765	-1.942	-1.942	0.000	0.000	0.000	0.000
14	A	11	PHE	0	0.018	0.009	17.389	-0.973	-0.973	0.000	0.000	0.000	0.000
15	A	12	THR	0	-0.084	-0.079	18.250	-0.860	-0.860	0.000	0.000	0.000	0.000
16	A	13	VAL	0	0.019	0.013	20.619	-0.730	-0.730	0.000	0.000	0.000	0.000
17	A	14	ASP	-1	-0.814	-0.885	22.486	12.745	12.745	0.000	0.000	0.000	0.000
18	A	15	LEU	0	-0.053	-0.035	22.727	-0.630	-0.630	0.000	0.000	0.000	0.000
19	A	16	PHE	0	-0.025	-0.031	24.680	-0.565	-0.565	0.000	0.000	0.000	0.000
20	A	17	ASN	0	0.003	-0.009	26.664	-0.772	-0.772	0.000	0.000	0.000	0.000
21	A	18	LYS	1	0.835	0.913	27.966	-10.181	-10.181	0.000	0.000	0.000	0.000
22	A	19	LEU	0	-0.022	-0.005	27.699	-0.407	-0.407	0.000	0.000	0.000	0.000
23	A	20	ASN	0	-0.005	-0.024	30.569	-0.710	-0.710	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.897	-0.939	32.494	9.185	9.185	0.000	0.000	0.000	0.000
25	A	22	THR	0	-0.056	-0.003	34.022	-0.305	-0.305	0.000	0.000	0.000	0.000
26	A	23	ASN	0	-0.042	-0.032	34.227	-0.220	-0.220	0.000	0.000	0.000	0.000
27	A	24	ARG	1	0.969	0.988	34.579	-8.629	-8.629	0.000	0.000	0.000	0.000
28	A	25	ASP	-1	-0.850	-0.921	37.498	7.854	7.854	0.000	0.000	0.000	0.000
29	A	26	LYS	1	0.849	0.917	36.646	-8.045	-8.045	0.000	0.000	0.000	0.000
30	A	27	ASN	0	0.031	0.011	32.863	0.101	0.101	0.000	0.000	0.000	0.000
31	A	28	ILE	0	0.004	0.028	28.330	0.041	0.041	0.000	0.000	0.000	0.000
32	A	29	PHE	0	-0.013	0.000	25.309	0.270	0.270	0.000	0.000	0.000	0.000
33	A	30	PHE	0	0.033	0.020	22.083	-0.119	-0.119	0.000	0.000	0.000	0.000
34	A	31	SER	0	0.006	-0.001	19.761	0.470	0.470	0.000	0.000	0.000	0.000
35	A	32	PRO	0	0.012	0.008	18.152	0.166	0.166	0.000	0.000	0.000	0.000
36	A	33	TRP	0	0.076	0.041	10.819	0.732	0.732	0.000	0.000	0.000	0.000
37	A	34	SER	0	-0.049	0.010	16.181	0.484	0.484	0.000	0.000	0.000	0.000
38	A	35	ILE	0	0.039	0.012	18.724	0.191	0.191	0.000	0.000	0.000	0.000
39	A	36	SER	0	0.042	0.021	15.473	0.240	0.240	0.000	0.000	0.000	0.000
40	A	37	SER	0	-0.013	-0.051	14.068	0.180	0.180	0.000	0.000	0.000	0.000
41	A	38	ALA	0	-0.050	-0.018	15.393	0.277	0.277	0.000	0.000	0.000	0.000
42	A	39	LEU	0	0.024	0.008	18.848	-0.444	-0.444	0.000	0.000	0.000	0.000
43	A	40	ALA	0	0.052	0.048	13.890	-0.326	-0.326	0.000	0.000	0.000	0.000
44	A	41	LEU	0	0.016	0.009	16.024	0.084	0.084	0.000	0.000	0.000	0.000
45	A	42	THR	0	-0.026	-0.011	17.785	-0.585	-0.585	0.000	0.000	0.000	0.000
46	A	43	TYR	0	-0.007	-0.009	13.473	-0.878	-0.878	0.000	0.000	0.000	0.000
47	A	44	LEU	0	-0.011	-0.001	13.714	-0.159	-0.159	0.000	0.000	0.000	0.000
48	A	45	ALA	0	-0.058	-0.023	16.755	-0.288	-0.288	0.000	0.000	0.000	0.000
49	A	46	ALA	0	-0.029	0.009	19.922	-0.942	-0.942	0.000	0.000	0.000	0.000
50	A	47	LYS	1	0.926	0.960	20.143	-14.317	-14.317	0.000	0.000	0.000	0.000
51	A	48	GLY	0	0.042	0.004	22.860	-0.379	-0.379	0.000	0.000	0.000	0.000
52	A	49	SER	0	0.030	0.005	23.140	0.510	0.510	0.000	0.000	0.000	0.000
53	A	50	THR	0	0.003	0.019	24.131	-0.110	-0.110	0.000	0.000	0.000	0.000
54	A	51	ALA	0	0.010	-0.013	19.599	0.232	0.232	0.000	0.000	0.000	0.000
55	A	52	ARG	1	0.790	0.861	19.920	-12.213	-12.213	0.000	0.000	0.000	0.000
56	A	53	GLU	-1	-0.715	-0.829	21.277	11.857	11.857	0.000	0.000	0.000	0.000
57	A	54	MET	0	-0.067	-0.023	19.936	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	55	ALA	0	0.013	-0.006	16.833	0.321	0.321	0.000	0.000	0.000	0.000
59	A	56	GLU	-1	-0.746	-0.820	17.803	13.933	13.933	0.000	0.000	0.000	0.000
60	A	57	VAL	0	0.003	0.007	20.479	0.063	0.063	0.000	0.000	0.000	0.000
61	A	58	LEU	0	-0.092	-0.059	16.874	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	59	HIS	0	-0.006	-0.001	16.284	1.667	1.667	0.000	0.000	0.000	0.000
63	A	60	PHE	0	-0.098	-0.051	13.544	1.292	1.292	0.000	0.000	0.000	0.000
64	A	61	THR	0	-0.021	-0.019	13.421	1.447	1.447	0.000	0.000	0.000	0.000
65	A	62	GLU	-1	-0.912	-0.943	15.973	16.120	16.120	0.000	0.000	0.000	0.000
66	A	63	ALA	0	-0.020	-0.011	18.787	-0.708	-0.708	0.000	0.000	0.000	0.000
67	A	91	ALA	0	0.041	0.003	11.596	0.107	0.107	0.000	0.000	0.000	0.000
68	A	92	GLU	-1	-0.936	-0.971	8.334	30.179	30.179	0.000	0.000	0.000	0.000
69	A	93	ASN	0	0.013	-0.001	4.384	2.263	2.318	-0.001	-0.007	-0.047	0.000
70	A	94	ILE	0	0.083	0.046	5.927	5.936	5.936	0.000	0.000	0.000	0.000
71	A	95	HIS	0	0.027	0.030	8.421	1.390	1.390	0.000	0.000	0.000	0.000
72	A	96	SER	0	-0.006	-0.005	2.782	-11.028	-9.078	0.137	-1.092	-0.995	0.012
73	A	97	GLY	0	0.045	0.018	4.191	5.523	5.689	-0.001	-0.021	-0.144	0.000
74	A	98	PHE	0	0.001	-0.002	5.214	-3.079	-3.052	-0.001	0.000	-0.026	0.000
75	A	99	LYS	1	0.781	0.891	6.613	-46.990	-46.990	0.000	0.000	0.000	0.000
76	A	100	GLU	-1	-0.772	-0.850	3.379	44.804	45.916	0.047	-0.405	-0.754	0.003
77	A	101	LEU	0	-0.007	0.011	6.264	-2.348	-2.348	0.000	0.000	0.000	0.000
78	A	102	LEU	0	-0.029	-0.004	8.178	-3.465	-3.465	0.000	0.000	0.000	0.000
79	A	103	THR	0	-0.060	-0.050	8.377	-3.156	-3.156	0.000	0.000	0.000	0.000
80	A	104	ALA	0	-0.056	-0.023	8.144	-2.340	-2.340	0.000	0.000	0.000	0.000
81	A	105	PHE	0	0.002	-0.015	10.119	-2.192	-2.192	0.000	0.000	0.000	0.000
82	A	106	ASN	0	-0.058	-0.029	13.178	-2.892	-2.892	0.000	0.000	0.000	0.000
83	A	107	LYS	1	0.928	0.979	10.096	-26.621	-26.621	0.000	0.000	0.000	0.000
84	A	108	PRO	0	0.013	0.007	14.966	-0.764	-0.764	0.000	0.000	0.000	0.000
85	A	109	ARG	1	0.917	0.942	17.761	-15.725	-15.725	0.000	0.000	0.000	0.000
86	A	110	ASN	0	-0.023	0.011	14.336	0.124	0.124	0.000	0.000	0.000	0.000
87	A	111	ASN	0	-0.011	-0.001	18.223	-0.484	-0.484	0.000	0.000	0.000	0.000
88	A	112	TYR	0	0.034	-0.001	14.385	0.269	0.269	0.000	0.000	0.000	0.000
89	A	113	SER	0	-0.068	-0.035	19.994	0.290	0.290	0.000	0.000	0.000	0.000
90	A	114	LEU	0	0.035	0.021	16.176	-0.411	-0.411	0.000	0.000	0.000	0.000
91	A	115	ARG	1	0.872	0.943	19.858	-12.330	-12.330	0.000	0.000	0.000	0.000
92	A	116	SER	0	0.067	0.029	19.030	-0.371	-0.371	0.000	0.000	0.000	0.000
93	A	117	ALA	0	-0.046	-0.026	21.004	0.008	0.008	0.000	0.000	0.000	0.000
94	A	118	ASN	0	0.005	0.000	17.646	-1.253	-1.253	0.000	0.000	0.000	0.000
95	A	119	ARG	1	0.901	0.952	21.278	-12.761	-12.761	0.000	0.000	0.000	0.000
96	A	120	ILE	0	0.018	0.021	21.870	-0.436	-0.436	0.000	0.000	0.000	0.000
97	A	121	TYR	0	-0.013	-0.023	24.540	0.129	0.129	0.000	0.000	0.000	0.000
98	A	122	VAL	0	0.037	0.012	27.297	-0.173	-0.173	0.000	0.000	0.000	0.000
99	A	123	GLU	-1	-0.685	-0.830	29.419	8.795	8.795	0.000	0.000	0.000	0.000
100	A	124	LYS	1	0.965	0.980	32.394	-8.449	-8.449	0.000	0.000	0.000	0.000
101	A	125	THR	0	-0.090	-0.081	34.217	0.035	0.035	0.000	0.000	0.000	0.000
102	A	126	TYR	0	-0.004	0.004	30.378	-0.123	-0.123	0.000	0.000	0.000	0.000
103	A	127	ALA	0	-0.003	0.000	30.936	0.147	0.147	0.000	0.000	0.000	0.000
104	A	128	LEU	0	0.012	-0.015	25.607	0.149	0.149	0.000	0.000	0.000	0.000
105	A	129	LEU	0	0.016	0.012	23.565	-0.229	-0.229	0.000	0.000	0.000	0.000
106	A	130	PRO	0	0.046	0.008	23.250	0.606	0.606	0.000	0.000	0.000	0.000
107	A	131	THR	0	0.050	0.016	18.523	0.298	0.298	0.000	0.000	0.000	0.000
108	A	132	TYR	0	-0.004	-0.015	18.578	0.741	0.741	0.000	0.000	0.000	0.000
109	A	133	LEU	0	0.004	-0.004	18.757	0.786	0.786	0.000	0.000	0.000	0.000
110	A	134	GLN	0	-0.037	-0.015	17.915	0.606	0.606	0.000	0.000	0.000	0.000
111	A	135	LEU	0	-0.017	-0.009	13.463	1.293	1.293	0.000	0.000	0.000	0.000
112	A	136	SER	0	0.016	-0.018	14.019	1.719	1.719	0.000	0.000	0.000	0.000
113	A	137	LYS	1	0.823	0.896	15.644	-14.374	-14.374	0.000	0.000	0.000	0.000
114	A	138	LYS	1	0.900	0.960	9.450	-29.637	-29.637	0.000	0.000	0.000	0.000
115	A	139	TYR	0	0.019	-0.007	7.268	-0.047	-0.047	0.000	0.000	0.000	0.000
116	A	140	TYR	0	0.052	-0.013	11.155	1.486	1.486	0.000	0.000	0.000	0.000
117	A	141	LYS	1	0.853	0.945	11.777	-26.898	-26.898	0.000	0.000	0.000	0.000
118	A	142	ALA	0	0.025	0.025	16.509	-1.139	-1.139	0.000	0.000	0.000	0.000
119	A	143	GLU	-1	-0.827	-0.885	18.563	15.192	15.192	0.000	0.000	0.000	0.000
120	A	144	PRO	0	-0.018	0.000	21.304	-0.460	-0.460	0.000	0.000	0.000	0.000
121	A	145	GLN	0	0.016	0.019	24.126	0.129	0.129	0.000	0.000	0.000	0.000
122	A	146	LYS	1	0.834	0.912	27.567	-10.456	-10.456	0.000	0.000	0.000	0.000
123	A	147	VAL	0	0.033	0.030	30.797	-0.181	-0.181	0.000	0.000	0.000	0.000
124	A	148	ASN	0	-0.020	-0.028	33.741	0.046	0.046	0.000	0.000	0.000	0.000
125	A	149	PHE	0	0.034	0.010	31.535	-0.151	-0.151	0.000	0.000	0.000	0.000
126	A	150	LYS	1	0.887	0.934	37.188	-8.740	-8.740	0.000	0.000	0.000	0.000
127	A	151	THR	0	-0.006	-0.003	40.021	-0.117	-0.117	0.000	0.000	0.000	0.000
128	A	152	ALA	0	0.012	0.017	40.414	-0.189	-0.189	0.000	0.000	0.000	0.000
129	A	153	PRO	0	0.057	0.047	38.559	0.207	0.207	0.000	0.000	0.000	0.000
130	A	154	GLU	-1	-0.747	-0.863	38.326	8.215	8.215	0.000	0.000	0.000	0.000
131	A	155	GLN	0	-0.019	-0.001	39.054	0.021	0.021	0.000	0.000	0.000	0.000
132	A	156	SER	0	0.036	0.015	34.954	0.229	0.229	0.000	0.000	0.000	0.000
133	A	157	ARG	1	0.785	0.870	34.722	-8.096	-8.096	0.000	0.000	0.000	0.000
134	A	158	LYS	1	0.888	0.932	35.170	-7.571	-7.571	0.000	0.000	0.000	0.000
135	A	159	GLU	-1	-0.928	-0.946	32.942	9.913	9.913	0.000	0.000	0.000	0.000
136	A	160	ILE	0	0.002	-0.001	29.812	0.287	0.287	0.000	0.000	0.000	0.000
137	A	161	ASN	0	-0.021	-0.025	30.986	0.535	0.535	0.000	0.000	0.000	0.000
138	A	162	THR	0	-0.036	-0.029	32.802	-0.048	-0.048	0.000	0.000	0.000	0.000
139	A	163	TRP	0	-0.021	0.004	23.096	0.020	0.020	0.000	0.000	0.000	0.000
140	A	164	VAL	0	0.031	-0.003	27.290	0.313	0.313	0.000	0.000	0.000	0.000
141	A	165	GLU	-1	-0.795	-0.852	28.434	9.426	9.426	0.000	0.000	0.000	0.000
142	A	166	LYS	1	0.929	0.958	30.176	-9.593	-9.593	0.000	0.000	0.000	0.000
143	A	167	GLN	0	-0.024	0.004	22.841	-0.086	-0.086	0.000	0.000	0.000	0.000
144	A	168	THR	0	-0.039	-0.044	25.286	0.320	0.320	0.000	0.000	0.000	0.000
145	A	169	GLU	-1	-0.815	-0.898	27.030	11.254	11.254	0.000	0.000	0.000	0.000
146	A	170	SER	0	-0.030	-0.030	29.448	-0.260	-0.260	0.000	0.000	0.000	0.000
147	A	171	LYS	1	0.860	0.950	29.584	-10.399	-10.399	0.000	0.000	0.000	0.000
148	A	172	ILE	0	-0.010	0.011	27.269	-0.110	-0.110	0.000	0.000	0.000	0.000
149	A	173	LYS	1	0.851	0.928	31.331	-8.902	-8.902	0.000	0.000	0.000	0.000
150	A	174	ASN	0	-0.079	-0.065	34.144	0.056	0.056	0.000	0.000	0.000	0.000
151	A	175	LEU	0	0.071	0.071	28.215	-0.106	-0.106	0.000	0.000	0.000	0.000
152	A	176	LEU	0	0.009	0.016	31.069	-0.074	-0.074	0.000	0.000	0.000	0.000
153	A	177	SER	0	0.046	0.003	34.194	-0.312	-0.312	0.000	0.000	0.000	0.000
154	A	178	SER	0	0.039	-0.012	37.816	0.119	0.119	0.000	0.000	0.000	0.000
155	A	179	ASP	-1	-0.847	-0.904	40.209	7.847	7.847	0.000	0.000	0.000	0.000
156	A	180	ASP	-1	-0.781	-0.856	34.743	9.287	9.287	0.000	0.000	0.000	0.000
157	A	181	VAL	0	-0.043	-0.021	35.041	0.243	0.243	0.000	0.000	0.000	0.000
158	A	182	LYS	1	0.863	0.915	37.506	-8.255	-8.255	0.000	0.000	0.000	0.000
159	A	183	ALA	0	0.041	0.023	38.738	0.192	0.192	0.000	0.000	0.000	0.000
160	A	184	THR	0	-0.029	-0.015	38.030	0.057	0.057	0.000	0.000	0.000	0.000
161	A	185	THR	0	-0.067	-0.034	34.372	0.195	0.195	0.000	0.000	0.000	0.000
162	A	186	ARG	1	0.939	0.980	32.372	-9.125	-9.125	0.000	0.000	0.000	0.000
163	A	187	LEU	0	0.023	-0.002	25.495	0.212	0.212	0.000	0.000	0.000	0.000
164	A	188	ILE	0	-0.025	-0.009	29.026	-0.173	-0.173	0.000	0.000	0.000	0.000
165	A	189	LEU	0	0.029	0.032	21.789	0.208	0.208	0.000	0.000	0.000	0.000
166	A	190	VAL	0	-0.021	-0.009	25.467	-0.273	-0.273	0.000	0.000	0.000	0.000
167	A	191	ASN	0	0.028	-0.004	21.724	0.832	0.832	0.000	0.000	0.000	0.000
168	A	192	ALA	0	0.043	0.038	23.598	-0.359	-0.359	0.000	0.000	0.000	0.000
169	A	193	ILE	0	-0.023	-0.020	19.263	0.649	0.649	0.000	0.000	0.000	0.000
170	A	194	TYR	0	-0.004	0.006	23.385	-0.595	-0.595	0.000	0.000	0.000	0.000
171	A	195	PHE	0	-0.010	0.003	20.537	0.589	0.589	0.000	0.000	0.000	0.000
172	A	196	LYS	1	0.864	0.922	23.478	-11.572	-11.572	0.000	0.000	0.000	0.000
173	A	197	ALA	0	0.017	0.008	22.702	0.729	0.729	0.000	0.000	0.000	0.000
174	A	198	GLU	-1	-0.840	-0.909	24.596	9.767	9.767	0.000	0.000	0.000	0.000
175	A	199	TRP	0	-0.033	-0.038	25.462	0.603	0.603	0.000	0.000	0.000	0.000
176	A	200	GLU	-1	-0.876	-0.926	24.012	12.250	12.250	0.000	0.000	0.000	0.000
177	A	201	VAL	0	0.019	0.018	27.076	-0.262	-0.262	0.000	0.000	0.000	0.000
178	A	202	LYS	1	0.814	0.893	30.645	-9.735	-9.735	0.000	0.000	0.000	0.000
179	A	203	PHE	0	-0.012	-0.004	31.891	-0.247	-0.247	0.000	0.000	0.000	0.000
180	A	204	GLN	0	-0.037	-0.028	35.606	0.187	0.187	0.000	0.000	0.000	0.000
181	A	205	ALA	0	0.024	0.007	38.996	-0.097	-0.097	0.000	0.000	0.000	0.000
182	A	206	GLU	-1	-0.836	-0.925	40.703	7.342	7.342	0.000	0.000	0.000	0.000
183	A	207	LYS	1	0.881	0.941	41.190	-7.491	-7.491	0.000	0.000	0.000	0.000
184	A	208	THR	0	-0.056	-0.033	39.558	0.048	0.048	0.000	0.000	0.000	0.000
185	A	209	SER	0	-0.017	-0.001	41.956	-0.212	-0.212	0.000	0.000	0.000	0.000
186	A	210	ILE	0	-0.010	-0.007	43.714	0.146	0.146	0.000	0.000	0.000	0.000
187	A	211	GLN	0	-0.008	-0.012	43.476	-0.139	-0.139	0.000	0.000	0.000	0.000
188	A	212	PRO	0	-0.038	-0.007	44.306	0.110	0.110	0.000	0.000	0.000	0.000
189	A	213	PHE	0	0.002	-0.001	36.730	0.055	0.055	0.000	0.000	0.000	0.000
190	A	214	ARG	1	0.776	0.837	42.181	-7.425	-7.425	0.000	0.000	0.000	0.000
191	A	215	LEU	0	0.010	0.008	41.280	0.150	0.150	0.000	0.000	0.000	0.000
192	A	216	SER	0	0.006	0.010	41.729	0.053	0.053	0.000	0.000	0.000	0.000
193	A	217	LYS	1	0.924	0.954	44.412	-6.890	-6.890	0.000	0.000	0.000	0.000
194	A	218	ASN	0	-0.045	-0.020	46.626	0.007	0.007	0.000	0.000	0.000	0.000
195	A	219	LYS	1	0.996	0.996	46.997	-6.514	-6.514	0.000	0.000	0.000	0.000
196	A	220	SER	0	-0.022	-0.007	45.358	0.136	0.136	0.000	0.000	0.000	0.000
197	A	221	LYS	1	0.900	0.949	42.959	-7.310	-7.310	0.000	0.000	0.000	0.000
198	A	222	PRO	0	0.029	0.025	44.194	0.119	0.119	0.000	0.000	0.000	0.000
199	A	223	VAL	0	0.013	0.010	38.980	0.074	0.074	0.000	0.000	0.000	0.000
200	A	224	LYS	1	0.852	0.905	40.303	-7.824	-7.824	0.000	0.000	0.000	0.000
201	A	225	MET	0	-0.035	-0.001	39.269	0.305	0.305	0.000	0.000	0.000	0.000
202	A	226	MET	0	0.009	0.033	33.368	-0.177	-0.177	0.000	0.000	0.000	0.000
203	A	227	TYR	0	-0.054	-0.056	38.216	-0.041	-0.041	0.000	0.000	0.000	0.000
204	A	228	MET	0	-0.030	-0.002	32.758	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	229	ARG	1	0.836	0.923	37.577	-7.295	-7.295	0.000	0.000	0.000	0.000
206	A	230	ASP	-1	-0.796	-0.896	33.291	8.991	8.991	0.000	0.000	0.000	0.000
207	A	231	THR	0	-0.060	-0.038	30.573	-0.149	-0.149	0.000	0.000	0.000	0.000
208	A	232	PHE	0	0.001	-0.002	27.896	0.232	0.232	0.000	0.000	0.000	0.000
209	A	233	PRO	0	-0.001	0.010	24.304	-0.227	-0.227	0.000	0.000	0.000	0.000
210	A	234	VAL	0	-0.001	-0.016	27.036	0.034	0.034	0.000	0.000	0.000	0.000
211	A	235	LEU	0	-0.034	0.004	25.905	-0.056	-0.056	0.000	0.000	0.000	0.000
212	A	236	ILE	0	0.007	-0.015	29.039	-0.131	-0.131	0.000	0.000	0.000	0.000
213	A	237	MET	0	0.012	0.016	29.119	-0.068	-0.068	0.000	0.000	0.000	0.000
214	A	238	GLU	-1	-0.901	-0.959	32.276	7.915	7.915	0.000	0.000	0.000	0.000
215	A	239	LYS	1	0.913	0.946	33.779	-8.907	-8.907	0.000	0.000	0.000	0.000
216	A	240	MET	0	-0.038	-0.003	30.806	0.067	0.067	0.000	0.000	0.000	0.000
217	A	241	ASN	0	-0.026	-0.007	34.402	-0.036	-0.036	0.000	0.000	0.000	0.000
218	A	242	PHE	0	-0.008	-0.012	28.514	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	243	LYS	1	0.885	0.951	32.152	-8.319	-8.319	0.000	0.000	0.000	0.000
220	A	244	MET	0	-0.041	-0.016	23.923	0.116	0.116	0.000	0.000	0.000	0.000
221	A	245	ILE	0	0.005	0.021	28.439	-0.068	-0.068	0.000	0.000	0.000	0.000
222	A	246	GLU	-1	-0.707	-0.814	21.336	14.081	14.081	0.000	0.000	0.000	0.000
223	A	247	LEU	0	0.009	0.002	25.293	-0.310	-0.310	0.000	0.000	0.000	0.000
224	A	248	PRO	0	-0.011	-0.009	22.522	0.361	0.361	0.000	0.000	0.000	0.000
225	A	249	TYR	0	0.018	-0.006	21.754	-0.395	-0.395	0.000	0.000	0.000	0.000
226	A	250	VAL	0	0.023	-0.008	23.073	0.226	0.226	0.000	0.000	0.000	0.000
227	A	251	LYS	1	0.764	0.883	18.978	-14.535	-14.535	0.000	0.000	0.000	0.000
228	A	252	ARG	1	0.849	0.921	19.412	-12.593	-12.593	0.000	0.000	0.000	0.000
229	A	253	GLU	-1	-0.842	-0.906	16.351	17.544	17.544	0.000	0.000	0.000	0.000
230	A	254	LEU	0	-0.025	-0.018	16.096	1.086	1.086	0.000	0.000	0.000	0.000
231	A	255	SER	0	-0.016	-0.021	18.568	-0.626	-0.626	0.000	0.000	0.000	0.000
232	A	256	MET	0	-0.036	0.007	20.881	0.352	0.352	0.000	0.000	0.000	0.000
233	A	257	PHE	0	0.012	0.012	19.632	-0.311	-0.311	0.000	0.000	0.000	0.000
234	A	258	ILE	0	-0.011	-0.015	24.595	-0.045	-0.045	0.000	0.000	0.000	0.000
235	A	259	LEU	0	0.007	-0.006	25.439	-0.094	-0.094	0.000	0.000	0.000	0.000
236	A	260	LEU	0	0.001	-0.008	29.590	-0.147	-0.147	0.000	0.000	0.000	0.000
237	A	261	PRO	0	0.061	0.043	33.399	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	262	ASP	-1	-0.837	-0.914	35.693	8.155	8.155	0.000	0.000	0.000	0.000
239	A	263	ASP	-1	-0.869	-0.918	38.147	7.143	7.143	0.000	0.000	0.000	0.000
240	A	264	ILE	0	-0.013	-0.004	39.815	0.128	0.128	0.000	0.000	0.000	0.000
241	A	265	LYS	1	0.871	0.935	41.087	-7.425	-7.425	0.000	0.000	0.000	0.000
242	A	266	ASP	-1	-0.764	-0.868	39.093	7.951	7.951	0.000	0.000	0.000	0.000
243	A	267	GLY	0	-0.037	-0.015	42.745	-0.159	-0.159	0.000	0.000	0.000	0.000
244	A	268	THR	0	-0.049	-0.037	40.330	-0.069	-0.069	0.000	0.000	0.000	0.000
245	A	269	THR	0	0.048	0.022	37.286	-0.079	-0.079	0.000	0.000	0.000	0.000
246	A	270	GLY	0	-0.003	-0.014	38.935	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	271	LEU	0	0.005	0.006	32.436	0.106	0.106	0.000	0.000	0.000	0.000
248	A	272	GLU	-1	-0.890	-0.958	34.357	7.961	7.961	0.000	0.000	0.000	0.000
249	A	273	GLN	0	-0.083	-0.056	34.482	-0.150	-0.150	0.000	0.000	0.000	0.000
250	A	274	LEU	0	0.040	0.015	30.719	0.167	0.167	0.000	0.000	0.000	0.000
251	A	275	GLU	-1	-0.754	-0.855	30.258	9.874	9.874	0.000	0.000	0.000	0.000
252	A	276	ARG	1	0.882	0.960	30.883	-8.115	-8.115	0.000	0.000	0.000	0.000
253	A	277	GLU	-1	-0.806	-0.890	30.717	9.437	9.437	0.000	0.000	0.000	0.000
254	A	278	LEU	0	-0.011	0.024	25.059	0.330	0.330	0.000	0.000	0.000	0.000
255	A	279	THR	0	-0.019	-0.023	23.067	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	280	TYR	0	0.042	0.032	14.683	0.209	0.209	0.000	0.000	0.000	0.000
257	A	281	GLU	-1	-0.914	-0.957	19.617	14.187	14.187	0.000	0.000	0.000	0.000
258	A	282	ARG	1	0.882	0.915	20.640	-10.568	-10.568	0.000	0.000	0.000	0.000
259	A	283	LEU	0	-0.018	0.010	20.499	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	284	SER	0	0.004	-0.018	17.212	0.169	0.169	0.000	0.000	0.000	0.000
261	A	285	GLU	-1	-0.975	-0.969	19.221	12.446	12.446	0.000	0.000	0.000	0.000
262	A	286	TRP	0	0.006	-0.031	21.151	-0.285	-0.285	0.000	0.000	0.000	0.000
263	A	287	ALA	0	-0.026	-0.006	19.303	-0.229	-0.229	0.000	0.000	0.000	0.000
264	A	288	ASP	-1	-0.810	-0.875	16.193	17.201	17.201	0.000	0.000	0.000	0.000
265	A	289	SER	0	0.023	0.020	19.722	-0.133	-0.133	0.000	0.000	0.000	0.000
266	A	290	LYS	1	0.934	0.959	18.306	-14.309	-14.309	0.000	0.000	0.000	0.000
267	A	291	MET	0	0.006	0.011	23.962	-0.408	-0.408	0.000	0.000	0.000	0.000
268	A	292	MET	0	-0.074	-0.024	22.403	-0.431	-0.431	0.000	0.000	0.000	0.000
269	A	293	THR	0	0.014	-0.001	26.006	0.225	0.225	0.000	0.000	0.000	0.000
270	A	294	GLU	-1	-0.882	-0.944	25.820	11.028	11.028	0.000	0.000	0.000	0.000
271	A	295	THR	0	-0.035	-0.021	29.467	-0.416	-0.416	0.000	0.000	0.000	0.000
272	A	296	LEU	0	-0.006	0.024	32.775	0.103	0.103	0.000	0.000	0.000	0.000
273	A	297	VAL	0	-0.018	-0.034	32.684	-0.178	-0.178	0.000	0.000	0.000	0.000
274	A	298	ASP	-1	-0.842	-0.910	35.785	7.394	7.394	0.000	0.000	0.000	0.000
275	A	299	LEU	0	0.020	0.010	32.221	-0.058	-0.058	0.000	0.000	0.000	0.000
276	A	300	HIS	0	-0.066	-0.039	36.512	-0.131	-0.131	0.000	0.000	0.000	0.000
277	A	301	LEU	0	0.048	0.025	30.934	0.098	0.098	0.000	0.000	0.000	0.000
278	A	302	PRO	0	-0.008	-0.009	35.071	-0.083	-0.083	0.000	0.000	0.000	0.000
279	A	303	LYS	1	0.806	0.889	34.805	-8.088	-8.088	0.000	0.000	0.000	0.000
280	A	304	PHE	0	-0.035	-0.030	29.993	-0.181	-0.181	0.000	0.000	0.000	0.000
281	A	305	SER	0	-0.026	-0.015	32.425	0.362	0.362	0.000	0.000	0.000	0.000
282	A	306	LEU	0	-0.041	-0.004	29.710	-0.281	-0.281	0.000	0.000	0.000	0.000
283	A	307	GLU	-1	-0.855	-0.949	30.129	9.663	9.663	0.000	0.000	0.000	0.000
284	A	308	ASP	-1	-0.833	-0.910	29.259	9.956	9.956	0.000	0.000	0.000	0.000
285	A	309	ARG	1	0.832	0.887	29.327	-9.188	-9.188	0.000	0.000	0.000	0.000
286	A	310	ILE	0	-0.001	-0.014	27.455	-0.275	-0.275	0.000	0.000	0.000	0.000
287	A	311	ASP	-1	-0.841	-0.919	28.991	10.333	10.333	0.000	0.000	0.000	0.000
288	A	312	LEU	0	0.025	-0.010	24.551	-0.154	-0.154	0.000	0.000	0.000	0.000
289	A	313	ARG	1	0.821	0.921	28.600	-9.725	-9.725	0.000	0.000	0.000	0.000
290	A	314	ASP	-1	-0.788	-0.897	30.050	9.520	9.520	0.000	0.000	0.000	0.000
291	A	315	THR	0	0.022	0.021	27.892	-0.164	-0.164	0.000	0.000	0.000	0.000
292	A	316	LEU	0	0.029	0.004	23.737	0.187	0.187	0.000	0.000	0.000	0.000
293	A	317	ARG	1	0.822	0.903	27.408	-9.465	-9.465	0.000	0.000	0.000	0.000
294	A	318	ASN	0	-0.066	-0.038	30.118	-0.253	-0.253	0.000	0.000	0.000	0.000
295	A	319	MET	0	-0.016	0.005	23.164	-0.095	-0.095	0.000	0.000	0.000	0.000
296	A	320	GLY	0	0.061	0.046	26.360	0.316	0.316	0.000	0.000	0.000	0.000
297	A	321	MET	0	-0.065	-0.012	24.068	0.198	0.198	0.000	0.000	0.000	0.000
298	A	322	THR	0	0.029	0.000	26.628	-0.432	-0.432	0.000	0.000	0.000	0.000
299	A	323	THR	0	-0.064	-0.078	27.846	-0.388	-0.388	0.000	0.000	0.000	0.000
300	A	324	ALA	0	0.030	0.020	25.323	-0.200	-0.200	0.000	0.000	0.000	0.000
301	A	325	PHE	0	-0.004	-0.006	27.196	-0.130	-0.130	0.000	0.000	0.000	0.000
302	A	326	THR	0	-0.037	-0.015	30.569	-0.520	-0.520	0.000	0.000	0.000	0.000
303	A	327	THR	0	0.006	-0.018	32.323	0.255	0.255	0.000	0.000	0.000	0.000
304	A	328	ASN	0	0.017	-0.005	32.381	0.069	0.069	0.000	0.000	0.000	0.000
305	A	329	ALA	0	-0.015	0.025	28.333	0.260	0.260	0.000	0.000	0.000	0.000
306	A	330	ASP	-1	-0.817	-0.925	26.340	11.421	11.421	0.000	0.000	0.000	0.000
307	A	331	PHE	0	0.028	0.010	22.668	0.526	0.526	0.000	0.000	0.000	0.000
308	A	332	ARG	1	0.907	0.943	25.092	-10.820	-10.820	0.000	0.000	0.000	0.000
309	A	333	GLY	0	-0.057	-0.009	21.190	0.104	0.104	0.000	0.000	0.000	0.000
310	A	334	MET	0	-0.010	-0.012	21.736	0.249	0.249	0.000	0.000	0.000	0.000
311	A	335	THR	0	-0.045	-0.010	23.672	-0.344	-0.344	0.000	0.000	0.000	0.000
312	A	336	ASP	-1	-0.785	-0.889	27.278	10.296	10.296	0.000	0.000	0.000	0.000
313	A	337	LYS	1	0.815	0.912	29.582	-9.809	-9.809	0.000	0.000	0.000	0.000
314	A	338	LYS	1	0.871	0.954	30.033	-9.872	-9.872	0.000	0.000	0.000	0.000
315	A	339	ASP	-1	-0.857	-0.937	31.458	9.393	9.393	0.000	0.000	0.000	0.000
316	A	340	LEU	0	-0.034	0.000	27.392	-0.211	-0.211	0.000	0.000	0.000	0.000
317	A	341	ALA	0	0.032	0.022	29.449	0.216	0.216	0.000	0.000	0.000	0.000
318	A	342	ILE	0	0.026	0.010	24.411	-0.094	-0.094	0.000	0.000	0.000	0.000
319	A	343	SER	0	-0.036	-0.013	28.944	-0.458	-0.458	0.000	0.000	0.000	0.000
320	A	344	LYS	1	0.851	0.904	30.466	-9.573	-9.573	0.000	0.000	0.000	0.000
321	A	345	VAL	0	0.042	0.033	25.055	0.342	0.342	0.000	0.000	0.000	0.000
322	A	346	ILE	0	-0.046	-0.012	27.731	-0.248	-0.248	0.000	0.000	0.000	0.000
323	A	347	HIS	0	0.021	0.009	22.752	0.141	0.141	0.000	0.000	0.000	0.000
324	A	348	GLN	0	-0.027	-0.022	25.999	-0.545	-0.545	0.000	0.000	0.000	0.000
325	A	349	SER	0	-0.017	-0.007	24.195	0.432	0.432	0.000	0.000	0.000	0.000
326	A	350	PHE	0	0.016	0.017	26.238	-0.305	-0.305	0.000	0.000	0.000	0.000
327	A	351	VAL	0	0.011	-0.012	24.750	0.460	0.460	0.000	0.000	0.000	0.000
328	A	352	ALA	0	-0.019	0.008	27.741	-0.362	-0.362	0.000	0.000	0.000	0.000
329	A	353	VAL	0	-0.005	0.003	28.794	0.410	0.410	0.000	0.000	0.000	0.000
330	A	354	ASP	-1	-0.759	-0.896	30.971	8.362	8.362	0.000	0.000	0.000	0.000
331	A	355	GLU	-1	-0.730	-0.874	32.559	8.347	8.347	0.000	0.000	0.000	0.000
332	A	356	LYS	1	0.907	0.959	31.586	-9.433	-9.433	0.000	0.000	0.000	0.000
333	A	357	GLY	0	0.073	0.037	28.495	0.368	0.368	0.000	0.000	0.000	0.000
334	A	358	THR	0	-0.042	-0.011	25.969	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	359	GLU	-1	-0.909	-0.942	29.164	10.172	10.172	0.000	0.000	0.000	0.000
336	A	360	ALA	0	0.039	0.022	32.409	0.003	0.003	0.000	0.000	0.000	0.000
337	A	361	ALA	0	-0.055	-0.031	35.876	0.081	0.081	0.000	0.000	0.000	0.000
338	A	362	ALA	0	0.001	0.010	37.521	-0.197	-0.197	0.000	0.000	0.000	0.000
339	A	378	VAL	0	0.005	0.003	39.241	-0.032	-0.032	0.000	0.000	0.000	0.000
340	A	379	LEU	0	-0.009	0.004	34.732	-0.193	-0.193	0.000	0.000	0.000	0.000
341	A	380	LYS	1	0.961	0.964	38.074	-6.873	-6.873	0.000	0.000	0.000	0.000
342	A	381	PHE	0	0.012	0.012	31.627	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	382	LYS	1	0.905	0.931	36.784	-7.195	-7.195	0.000	0.000	0.000	0.000
344	A	383	VAL	0	0.007	0.012	33.512	-0.060	-0.060	0.000	0.000	0.000	0.000
345	A	384	ASP	-1	-0.777	-0.869	36.806	7.480	7.480	0.000	0.000	0.000	0.000
346	A	385	HIS	1	0.840	0.915	38.063	-8.296	-8.296	0.000	0.000	0.000	0.000
347	A	386	PRO	0	-0.025	-0.010	36.059	0.219	0.219	0.000	0.000	0.000	0.000
348	A	387	PHE	0	-0.005	0.000	30.282	-0.042	-0.042	0.000	0.000	0.000	0.000
349	A	388	HIS	0	0.005	0.001	27.632	0.337	0.337	0.000	0.000	0.000	0.000
350	A	389	PHE	0	-0.019	-0.015	25.948	-0.080	-0.080	0.000	0.000	0.000	0.000
351	A	390	PHE	0	0.016	-0.002	19.532	0.266	0.266	0.000	0.000	0.000	0.000
352	A	391	ILE	0	-0.011	0.019	19.641	-0.042	-0.042	0.000	0.000	0.000	0.000
353	A	392	ARG	1	0.854	0.907	15.575	-16.169	-16.169	0.000	0.000	0.000	0.000
354	A	393	HIS	0	0.070	0.045	10.662	0.252	0.252	0.000	0.000	0.000	0.000
355	A	394	ASN	0	0.000	-0.039	13.204	1.314	1.314	0.000	0.000	0.000	0.000
356	A	395	LYS	1	0.912	0.960	8.327	-24.394	-24.394	0.000	0.000	0.000	0.000
357	A	396	SER	0	0.005	-0.010	8.357	0.499	0.499	0.000	0.000	0.000	0.000
358	A	397	LYS	1	0.892	0.942	9.439	-19.293	-19.293	0.000	0.000	0.000	0.000
359	A	398	THR	0	0.027	0.029	10.526	0.047	0.047	0.000	0.000	0.000	0.000
360	A	399	ILE	0	0.014	0.015	12.907	-0.870	-0.870	0.000	0.000	0.000	0.000
361	A	400	LEU	0	-0.020	-0.015	14.422	0.575	0.575	0.000	0.000	0.000	0.000
362	A	401	PHE	0	-0.017	-0.022	17.623	-0.325	-0.325	0.000	0.000	0.000	0.000
363	A	402	PHE	0	0.042	0.018	21.307	0.282	0.282	0.000	0.000	0.000	0.000
364	A	403	GLY	0	0.042	0.010	23.383	-0.103	-0.103	0.000	0.000	0.000	0.000
365	A	404	ARG	1	0.754	0.874	27.094	-9.329	-9.329	0.000	0.000	0.000	0.000
366	A	405	PHE	0	-0.005	0.002	30.420	-0.206	-0.206	0.000	0.000	0.000	0.000
367	A	406	CYS	0	-0.027	-0.028	32.896	-0.337	-0.337	0.000	0.000	0.000	0.000
368	A	408	PRO	0	0.025	0.015	38.042	0.088	0.088	0.000	0.000	0.000	0.000
369	A	409	VAL	0	0.042	0.031	36.079	-0.172	-0.172	0.000	0.000	0.000	0.000
370	A	410	GLU	-1	-0.823	-0.883	39.241	7.385	7.385	0.000	0.000	0.000	0.000

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