FMO DATABASE

FMODB ID: G58M1

Calculation Name: 2OHG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OHG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9A1B7

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptAll
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	264
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3527358.347769
FMO2-HF: Nuclear repulsion	3425587.823327
FMO2-HF: Total energy	-101770.524442
FMO2-MP2: Total energy	-102066.544163

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:1:MET)

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

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.
-5.406	0.887	8.234	-4.424	-10.1	-0.034

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.009

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	3	THR	0	-0.071	-0.049	3.891	0.432	2.219	-0.009	-0.846	-0.933	0.004
4	A	4	ARG	1	0.828	0.912	5.245	2.742	2.896	-0.001	-0.010	-0.143	0.000
5	A	5	PRO	0	-0.007	0.004	8.231	-0.122	-0.122	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.027	0.007	9.724	0.001	0.001	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.030	0.006	12.400	0.087	0.087	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.032	-0.029	15.390	0.042	0.042	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.024	0.016	19.327	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.815	-0.926	22.960	-0.262	-0.262	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.026	-0.037	26.177	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.005	0.000	28.604	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.073	0.042	27.321	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.048	0.023	26.895	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.003	-0.028	24.313	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.003	0.013	22.305	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.046	-0.035	22.664	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.003	-0.002	19.199	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.041	0.036	17.744	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.048	-0.021	18.313	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.857	-0.905	18.789	-0.222	-0.222	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.039	0.016	12.265	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.008	-0.007	14.226	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.770	0.873	15.556	0.282	0.282	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.059	-0.046	14.585	0.040	0.040	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.034	-0.010	8.888	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.004	0.002	11.244	-0.106	-0.106	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.041	-0.012	5.856	0.442	0.442	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.750	-0.850	6.043	-3.030	-3.030	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.855	0.918	8.519	1.487	1.487	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.009	-0.001	10.805	-0.085	-0.085	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.026	0.015	13.980	0.051	0.051	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.045	-0.030	16.721	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.013	0.015	20.173	0.021	0.021	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.039	0.021	23.520	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.763	-0.832	26.815	-0.227	-0.227	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.001	-0.023	29.849	0.017	0.017	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.036	-0.014	32.343	0.015	0.015	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.724	0.822	31.303	0.238	0.238	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.045	0.040	34.027	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.030	-0.028	34.435	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.031	-0.009	30.076	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.034	-0.035	35.193	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.010	-0.009	37.358	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.849	0.936	36.328	0.173	0.173	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.030	0.000	39.460	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.997	0.980	37.061	0.143	0.143	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.981	0.994	35.942	0.140	0.140	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.089	0.060	35.712	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.010	0.017	32.447	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.811	0.905	31.499	0.187	0.187	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.927	-0.958	30.913	-0.208	-0.208	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.001	-0.010	31.167	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.022	-0.027	26.693	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.008	-0.013	24.656	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.807	-0.873	26.748	-0.255	-0.255	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.025	-0.008	24.909	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.005	-0.006	21.815	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.008	-0.013	21.787	-0.058	-0.058	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.024	0.020	22.464	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.012	0.010	18.059	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.026	0.010	17.673	-0.083	-0.083	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.089	-0.048	18.058	-0.043	-0.043	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.000	-0.002	16.816	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.055	-0.030	11.694	-0.103	-0.103	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.014	0.010	12.507	-0.190	-0.190	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.749	0.862	5.585	3.425	3.425	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.023	-0.007	11.233	0.091	0.091	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.002	0.011	13.873	0.016	0.016	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.017	-0.009	16.433	0.048	0.048	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.008	-0.012	19.170	0.022	0.022	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.010	-0.014	22.999	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	CYM	-1	-0.878	-0.770	24.899	-0.207	-0.207	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.004	-0.013	28.140	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.016	-0.054	30.039	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.100	0.007	27.757	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.061	-0.057	26.504	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.051	-0.034	28.303	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.111	-0.046	31.328	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.035	0.008	29.047	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	TRP	0	-0.019	0.037	21.758	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.835	-0.912	25.279	-0.229	-0.229	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.829	-0.878	27.137	-0.220	-0.220	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.020	-0.002	22.727	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.849	0.922	20.500	0.352	0.352	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.041	-0.010	22.627	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.025	-0.011	24.277	0.016	0.016	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.035	-0.014	19.199	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.885	-0.932	16.773	-0.468	-0.468	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.065	-0.015	13.375	-0.049	-0.049	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.013	0.003	12.647	0.091	0.091	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.056	0.034	15.790	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.062	-0.053	16.206	0.062	0.062	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.100	0.047	20.052	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.023	0.005	22.324	0.014	0.014	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.013	-0.006	23.830	0.018	0.018	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.023	0.019	24.063	0.018	0.018	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.037	0.030	21.379	0.023	0.023	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.036	0.016	23.754	0.019	0.019	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.001	-0.012	26.748	0.018	0.018	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.029	0.019	24.583	0.023	0.023	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.006	0.004	25.156	0.016	0.016	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.009	-0.009	26.951	0.015	0.015	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.025	-0.008	30.068	0.012	0.012	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.855	0.919	24.343	0.161	0.161	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.024	-0.005	29.300	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.046	-0.021	31.235	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.003	-0.011	34.880	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.836	0.906	37.485	0.057	0.057	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.050	0.048	38.159	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.019	0.004	38.954	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.083	0.053	34.353	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.024	0.017	36.900	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.066	-0.027	33.575	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.039	0.023	35.017	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.022	-0.004	34.479	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.064	0.024	34.502	0.011	0.011	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.030	0.006	36.871	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	MET	0	0.029	0.026	36.438	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.034	0.028	33.109	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.001	0.011	35.511	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.006	0.002	38.665	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.033	-0.026	35.366	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.791	-0.880	37.469	-0.117	-0.117	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.007	0.012	30.262	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.022	0.001	28.173	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.892	0.949	32.878	0.104	0.104	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.827	0.907	35.383	0.132	0.132	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.869	0.902	29.540	0.200	0.200	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.014	0.013	31.927	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.003	-0.018	33.291	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.029	-0.005	31.976	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.034	-0.015	28.773	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.010	-0.002	32.991	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.021	0.012	35.489	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.025	-0.001	38.970	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.018	0.009	34.740	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.045	-0.020	38.779	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.005	-0.012	36.441	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.872	0.933	39.282	0.076	0.076	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.014	-0.031	38.858	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.009	0.006	39.327	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.010	0.001	39.286	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	CYS	0	0.006	0.006	38.569	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.023	-0.002	39.380	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.977	0.983	40.181	0.080	0.080	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.001	0.003	36.537	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.040	0.025	34.417	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.025	0.009	36.237	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.014	0.018	38.052	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.043	-0.026	31.952	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.861	-0.930	32.890	-0.177	-0.177	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.022	0.001	35.026	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.036	-0.022	34.091	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.788	-0.875	36.473	-0.080	-0.080	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.060	-0.014	32.932	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	CYS	0	0.023	0.013	37.601	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.001	-0.029	39.670	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.053	-0.049	43.093	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.066	0.041	45.890	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.050	0.030	40.808	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.889	0.939	41.438	0.065	0.065	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.851	0.917	43.207	0.061	0.061	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.020	0.005	42.644	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.010	0.000	39.306	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	TYR	0	0.007	0.001	42.145	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.813	-0.895	44.940	-0.065	-0.065	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.112	-0.070	42.393	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.025	0.001	39.242	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.048	0.032	43.222	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.040	-0.023	45.418	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.008	-0.005	39.846	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.034	0.030	43.637	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.005	0.007	44.470	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.839	0.917	44.341	0.061	0.061	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.022	-0.016	38.374	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.724	-0.832	37.220	-0.075	-0.075	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.008	-0.007	33.300	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.011	-0.006	34.131	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.002	0.001	29.806	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.033	0.012	29.529	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.031	0.027	29.673	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	183	CYS	0	-0.065	-0.044	30.859	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.064	0.045	25.757	0.013	0.013	0.000	0.000	0.000	0.000
185	A	185	HIS	0	0.068	0.026	27.957	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.018	-0.027	30.598	0.008	0.008	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.014	0.008	26.759	0.015	0.015	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.015	0.011	28.041	0.010	0.010	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.014	0.001	30.996	0.010	0.010	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.918	0.983	26.609	0.153	0.153	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.023	0.002	32.101	0.006	0.006	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.013	0.017	34.782	0.007	0.007	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.008	0.000	34.313	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.050	-0.036	33.862	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.028	-0.011	36.632	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.048	-0.018	39.812	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.065	-0.026	38.616	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.054	0.040	40.831	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.005	-0.023	37.745	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.024	-0.005	37.925	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.036	0.000	36.666	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.955	0.987	27.711	0.115	0.115	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.008	-0.007	31.615	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.057	-0.031	27.764	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.817	-0.930	25.451	-0.207	-0.207	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.018	-0.012	24.669	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.032	0.031	22.424	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.021	0.004	20.641	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.865	-0.930	19.934	-0.211	-0.211	0.000	0.000	0.000	0.000
210	A	210	CYS	0	-0.048	-0.010	19.240	-0.027	-0.027	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.035	0.015	15.151	-0.046	-0.046	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.765	0.868	15.037	0.208	0.208	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.827	-0.916	15.335	-0.328	-0.328	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.003	-0.008	11.811	-0.032	-0.032	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.012	0.013	10.759	-0.149	-0.149	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.005	0.008	10.378	-0.058	-0.058	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.019	-0.018	11.604	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.001	-0.006	7.055	0.040	0.040	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.004	0.001	6.654	-0.208	-0.208	0.000	0.000	0.000	0.000
220	A	220	TYR	0	-0.062	-0.023	8.113	0.148	0.148	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.047	-0.035	10.577	0.126	0.126	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.932	-0.952	5.037	-0.283	-0.134	-0.001	-0.003	-0.144	0.000
223	A	223	ILE	0	-0.001	0.012	5.850	-0.131	-0.131	0.000	0.000	0.000	0.000
224	A	224	ASN	0	0.004	-0.005	2.595	-0.592	-0.186	1.268	-0.442	-1.232	0.001
225	A	225	GLY	0	0.019	0.006	2.544	-6.455	-3.732	2.083	-2.051	-2.755	-0.030
226	A	226	ASN	0	-0.039	-0.041	2.124	-2.004	-0.428	4.827	-2.261	-4.142	-0.009
227	A	227	TYR	0	0.034	0.016	3.099	0.705	0.082	0.068	1.192	-0.636	0.000
228	A	228	HIS	0	0.005	0.001	5.100	-0.563	-0.442	-0.001	-0.003	-0.115	0.000
229	A	229	GLN	0	-0.049	-0.006	6.465	0.066	0.066	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.969	0.978	8.252	0.028	0.028	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.044	0.017	10.135	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.094	-0.060	11.191	-0.028	-0.028	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.802	-0.867	12.684	-0.757	-0.757	0.000	0.000	0.000	0.000
234	A	234	HIS	0	0.012	0.011	13.072	-0.130	-0.130	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.824	0.896	15.599	0.698	0.698	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.011	0.001	18.194	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	237	PHE	0	0.033	0.025	19.389	0.019	0.019	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.001	-0.013	24.287	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.029	0.004	27.782	0.006	0.006	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.020	-0.019	30.658	0.016	0.016	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.019	0.006	32.020	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	242	PRO	0	0.080	0.046	29.629	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.832	-0.914	30.333	-0.168	-0.168	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.037	-0.003	32.384	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	PHE	0	0.001	0.009	24.821	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	GLN	0	0.025	-0.004	27.628	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.947	-0.951	28.637	-0.138	-0.138	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.006	-0.005	29.099	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.025	0.010	24.915	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.048	-0.032	25.914	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.025	0.006	27.525	0.017	0.017	0.000	0.000	0.000	0.000
252	A	252	TRP	0	-0.014	-0.019	26.173	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.039	-0.001	20.441	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.809	0.912	23.118	0.179	0.179	0.000	0.000	0.000	0.000
255	A	255	GLN	0	-0.022	-0.002	19.774	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.907	0.942	24.530	0.140	0.140	0.000	0.000	0.000	0.000
257	A	257	ILE	0	-0.032	-0.003	21.566	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	ASN	0	0.015	0.003	23.289	0.020	0.020	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.012	-0.011	23.501	-0.030	-0.030	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.890	-0.940	23.741	-0.320	-0.320	0.000	0.000	0.000	0.000
261	A	261	HIS	0	-0.021	-0.016	26.049	-0.011	-0.011	0.000	0.000	0.000	0.000
262	A	262	VAL	0	0.004	0.002	25.532	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.013	-0.016	28.899	0.012	0.012	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.026	-0.003	27.176	-0.002	-0.002	0.000	0.000	0.000	0.000

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