FMO DATABASE

FMODB ID: VQV41

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3527127.726558
FMO2-HF: Nuclear repulsion	3425360.346713
FMO2-HF: Total energy	-101767.379845
FMO2-MP2: Total energy	-102063.885903

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.
-4.447	1.341	7.003	-3.642	-9.149	-0.031

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 : -0.044 / q_NPA : -0.031

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	-0.044	-0.032	3.815	0.207	1.477	-0.009	-0.456	-0.805	0.001
4	A	4	ARG	1	0.830	0.889	5.165	1.778	1.924	-0.001	-0.008	-0.136	0.000
5	A	5	PRO	0	-0.012	-0.003	8.008	-0.213	-0.213	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.027	0.013	9.915	0.062	0.062	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.008	-0.005	12.455	0.065	0.065	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.025	-0.021	15.268	0.026	0.026	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.037	0.025	19.226	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.797	-0.927	22.721	-0.247	-0.247	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.003	-0.018	25.920	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.043	0.009	28.132	0.016	0.016	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.058	0.032	27.200	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.048	0.013	26.850	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.031	-0.005	23.934	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.018	-0.001	22.188	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.052	-0.046	22.478	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.004	-0.003	18.859	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.020	0.029	17.602	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.055	-0.020	17.890	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.903	-0.944	18.687	-0.351	-0.351	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.053	0.013	12.109	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.018	0.002	14.129	-0.054	-0.054	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.848	0.924	14.993	0.335	0.335	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.047	-0.028	14.305	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.055	-0.026	9.204	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.006	0.003	11.093	-0.088	-0.088	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.014	-0.004	5.605	0.390	0.390	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.782	-0.863	6.005	-3.164	-3.164	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.912	0.975	8.611	1.393	1.393	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.007	0.011	10.648	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.005	0.005	13.976	0.047	0.047	0.000	0.000	0.000	0.000
33	A	33	TYR	0	-0.036	-0.025	16.605	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.024	0.022	19.960	0.022	0.022	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.024	0.008	23.136	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.763	-0.831	26.392	-0.172	-0.172	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.057	0.018	29.511	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.002	0.013	32.307	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.719	0.804	30.771	0.180	0.180	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.031	0.025	33.970	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.044	-0.037	34.436	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.065	0.003	30.199	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.055	-0.025	35.085	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.010	-0.018	37.096	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.881	0.964	36.146	0.135	0.135	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.034	0.008	39.478	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	LYS	1	1.014	0.992	36.892	0.098	0.098	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.984	0.985	35.993	0.081	0.081	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.109	0.070	35.982	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.002	0.006	32.264	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.856	0.935	31.498	0.114	0.114	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.931	-0.946	30.883	-0.129	-0.129	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.004	-0.016	31.032	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.013	-0.013	26.641	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.010	-0.017	24.686	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.864	-0.904	26.340	-0.172	-0.172	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.023	-0.016	24.801	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.006	-0.010	21.653	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.039	0.005	21.618	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.006	0.009	21.245	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.017	0.008	18.186	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.014	0.016	17.790	-0.057	-0.057	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.106	-0.050	17.941	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.042	-0.027	16.533	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.071	-0.035	11.231	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.000	0.000	12.424	-0.146	-0.146	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.749	0.849	5.516	3.124	3.124	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.007	-0.001	11.471	0.044	0.044	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.004	0.023	13.847	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.014	-0.015	16.351	0.029	0.029	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.018	-0.037	18.994	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.002	-0.015	22.848	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	CYM	-1	-0.840	-0.769	24.429	-0.181	-0.181	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.006	-0.014	27.956	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.034	-0.017	29.841	0.013	0.013	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.076	-0.029	27.733	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.086	-0.087	26.376	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.065	-0.058	28.122	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.102	-0.029	31.414	0.011	0.011	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.033	0.014	28.521	0.009	0.009	0.000	0.000	0.000	0.000
81	A	81	TRP	0	-0.043	0.002	22.097	0.018	0.018	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.960	-0.986	25.446	-0.147	-0.147	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.819	-0.894	27.019	-0.137	-0.137	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.020	0.001	22.751	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.905	0.953	21.053	0.237	0.237	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.046	-0.019	22.564	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.022	-0.006	24.595	0.011	0.011	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.064	-0.032	19.354	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.836	-0.905	16.753	-0.147	-0.147	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.122	-0.037	13.580	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.018	0.002	12.770	0.052	0.052	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.032	0.021	16.054	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.037	-0.032	15.629	0.046	0.046	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.054	0.047	19.893	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.053	0.006	21.935	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.000	-0.003	23.529	0.014	0.014	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.002	0.005	23.942	0.011	0.011	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.059	0.032	21.381	0.020	0.020	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.042	0.028	23.686	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.038	-0.031	26.566	0.015	0.015	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.011	-0.004	25.028	0.017	0.017	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.033	0.024	25.147	0.011	0.011	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.007	-0.006	26.960	0.012	0.012	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.067	-0.025	30.131	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.907	0.950	24.286	0.158	0.158	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.019	-0.009	29.387	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.104	-0.037	31.144	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.005	-0.008	34.764	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.919	0.943	37.295	0.070	0.070	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.047	0.041	38.042	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.080	-0.026	39.077	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.061	0.031	34.333	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.010	0.004	36.842	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.027	-0.011	34.247	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.029	0.025	34.925	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.022	-0.014	34.521	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.019	0.028	34.756	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.049	0.021	36.647	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	MET	0	0.080	0.042	36.706	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.041	0.019	33.106	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.011	-0.016	35.499	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.019	-0.001	38.324	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.060	-0.022	35.466	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.812	-0.932	37.636	-0.101	-0.101	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.041	-0.008	30.355	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.036	-0.019	27.857	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.931	0.992	33.121	0.091	0.091	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.902	0.953	35.076	0.113	0.113	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.939	0.976	29.379	0.157	0.157	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.043	0.010	32.201	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.061	-0.037	33.329	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.011	0.013	32.353	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.037	-0.018	28.596	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.027	0.002	32.994	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.007	0.015	35.386	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.029	-0.018	38.661	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.026	-0.006	34.822	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.040	-0.014	38.949	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.001	0.003	36.731	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.914	0.972	39.388	0.082	0.082	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.001	-0.011	38.477	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.011	0.003	39.185	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.006	0.004	39.264	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	CYS	0	0.001	-0.001	38.407	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.012	0.000	39.122	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	LYS	1	1.001	0.990	40.578	0.088	0.088	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.016	-0.007	36.253	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.041	0.024	34.120	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.028	0.006	36.104	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.014	0.011	37.868	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.033	-0.032	32.026	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.894	-0.952	33.089	-0.173	-0.173	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.010	-0.006	35.040	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.051	-0.008	34.130	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.738	-0.825	36.527	-0.096	-0.096	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.064	-0.003	33.141	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	CYS	0	-0.037	-0.018	37.425	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.014	-0.052	39.904	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.044	-0.053	43.219	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.060	0.037	45.464	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.043	0.033	40.559	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.917	0.959	41.967	0.089	0.089	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.885	0.969	43.257	0.073	0.073	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.054	0.024	42.386	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.017	0.026	39.098	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.019	-0.014	41.897	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.840	-0.942	44.649	-0.074	-0.074	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.108	-0.098	42.188	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.022	-0.005	38.665	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.051	0.038	42.799	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.056	-0.028	44.858	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.015	-0.021	40.287	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.051	0.044	43.677	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.022	-0.007	44.264	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.890	0.933	44.453	0.068	0.068	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.050	-0.026	38.205	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.739	-0.858	37.008	-0.093	-0.093	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.018	0.026	33.424	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.003	0.007	34.350	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.002	-0.010	29.757	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.009	-0.021	29.688	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.019	0.027	29.832	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	183	CYS	0	-0.075	-0.041	30.628	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.093	0.041	25.368	0.008	0.008	0.000	0.000	0.000	0.000
185	A	185	HIS	0	0.061	0.025	27.760	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.015	-0.005	30.454	0.006	0.006	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.013	0.013	26.634	0.013	0.013	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.020	0.009	28.076	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.022	-0.011	30.868	0.010	0.010	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.954	0.999	26.976	0.190	0.190	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.023	0.017	32.142	0.008	0.008	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.036	0.015	34.871	0.008	0.008	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.014	0.002	33.961	0.007	0.007	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.064	-0.048	33.966	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.058	-0.040	36.581	0.009	0.009	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.023	-0.007	39.752	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.052	-0.018	38.236	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.054	0.047	40.623	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.034	-0.038	38.042	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.000	0.001	38.034	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.048	-0.002	36.137	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.981	0.986	27.838	0.151	0.151	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.007	-0.002	31.094	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.046	-0.017	27.236	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.842	-0.931	25.125	-0.251	-0.251	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.055	0.022	24.500	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.054	0.037	22.218	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.048	0.019	20.409	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.942	-0.972	19.726	-0.270	-0.270	0.000	0.000	0.000	0.000
210	A	210	CYS	0	-0.054	-0.028	19.287	-0.027	-0.027	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.014	0.013	14.973	-0.042	-0.042	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.832	0.922	14.839	0.242	0.242	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.880	-0.956	15.074	-0.359	-0.359	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.006	0.001	11.416	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.000	0.008	10.484	-0.137	-0.137	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.014	-0.007	10.141	-0.078	-0.078	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.020	-0.018	11.867	0.044	0.044	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.000	0.008	6.922	0.079	0.079	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.001	0.002	6.832	-0.315	-0.315	0.000	0.000	0.000	0.000
220	A	220	TYR	0	-0.075	-0.015	8.159	0.171	0.171	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.047	-0.043	10.631	0.134	0.134	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.927	-0.938	6.301	0.875	0.875	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.005	0.007	5.516	0.127	0.127	0.000	0.000	0.000	0.000
224	A	224	ASN	0	0.005	-0.014	2.559	-0.578	-0.051	0.884	-0.331	-1.081	0.002
225	A	225	GLY	0	0.063	0.041	2.590	-5.945	-3.252	2.058	-2.092	-2.659	-0.029
226	A	226	ASN	0	-0.054	-0.043	2.072	-2.885	-1.145	4.025	-2.040	-3.725	-0.005
227	A	227	TYR	0	0.050	0.010	3.040	1.150	0.457	0.047	1.288	-0.642	0.000
228	A	228	HIS	0	0.016	0.009	5.079	-0.041	0.064	-0.001	-0.003	-0.101	0.000
229	A	229	GLN	0	0.006	0.040	6.513	0.074	0.074	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.897	0.902	8.224	0.388	0.388	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.088	0.014	9.977	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.171	-0.029	10.997	0.037	0.037	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.906	-0.960	12.392	-0.639	-0.639	0.000	0.000	0.000	0.000
234	A	234	HIS	0	0.006	0.016	12.737	-0.102	-0.102	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.946	0.974	15.230	0.551	0.551	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.007	0.001	18.298	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	237	PHE	0	0.033	0.020	19.353	0.017	0.017	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.013	0.004	24.095	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.003	-0.028	27.527	0.006	0.006	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.063	-0.044	30.407	0.015	0.015	0.000	0.000	0.000	0.000
241	A	241	ASN	0	0.024	0.038	32.112	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	242	PRO	0	0.082	0.037	29.862	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.864	-0.945	30.554	-0.159	-0.159	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.014	-0.030	32.295	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	PHE	0	0.005	0.022	24.339	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	246	GLN	0	0.045	0.003	27.386	-0.025	-0.025	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.968	-0.937	28.406	-0.157	-0.157	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.018	0.002	29.730	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.000	0.003	24.900	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.034	-0.042	25.760	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.072	-0.018	27.242	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	TRP	0	-0.019	-0.016	25.819	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.042	-0.038	20.828	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.884	0.958	23.099	0.255	0.255	0.000	0.000	0.000	0.000
255	A	255	GLN	0	-0.036	-0.024	19.756	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.924	0.978	24.919	0.197	0.197	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.001	0.016	22.112	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	258	ASN	0	0.009	-0.011	22.863	0.019	0.019	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.024	-0.006	23.213	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.901	-0.944	24.067	-0.248	-0.248	0.000	0.000	0.000	0.000
261	A	261	HIS	0	-0.023	-0.019	26.140	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	262	VAL	0	0.002	-0.001	25.548	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.024	-0.024	28.857	0.009	0.009	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.002	0.012	26.906	0.001	0.001	0.000	0.000	0.000	0.000

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