FMO DATABASE

FMODB ID: 6Y7JZ

Calculation Name: 2E8G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E8G

Chain ID: A

ChEMBL ID:

UniProt ID: O58271

Base Structure: X-ray

Registration Date: 2023-09-23

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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3047681.128551
FMO2-HF: Nuclear repulsion	2954601.452753
FMO2-HF: Total energy	-93079.675799
FMO2-MP2: Total energy	-93355.174554

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.
-11.611	-5.458	3.942	-3.779	-6.318	-0.026

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 : -0.034 / q_NPA : -0.017

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	ASP	-1	-0.757	-0.854	2.970	-2.640	-0.161	0.277	-1.096	-1.661	-0.004
4	A	4	THR	0	0.004	-0.018	4.528	0.429	0.590	-0.001	-0.012	-0.148	0.000
5	A	5	SER	0	-0.091	-0.042	6.879	0.275	0.275	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.890	0.920	8.317	0.395	0.395	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.738	-0.821	9.261	-0.596	-0.596	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.003	-0.037	10.904	0.067	0.067	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.750	0.841	11.147	0.482	0.482	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.018	0.004	10.881	0.043	0.043	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.004	0.015	13.449	0.052	0.052	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.012	0.003	16.077	0.037	0.037	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.001	0.005	17.517	0.025	0.025	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.788	-0.870	16.360	-0.156	-0.156	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.816	0.890	19.324	0.132	0.132	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.048	-0.037	21.872	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.026	0.016	22.142	0.014	0.014	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.819	-0.889	22.093	-0.092	-0.092	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.042	-0.013	25.763	0.011	0.011	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.027	0.023	27.449	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.009	-0.003	26.642	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.981	0.998	29.999	0.058	0.058	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.055	-0.045	31.597	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.018	-0.014	32.905	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.869	-0.946	32.793	-0.058	-0.058	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.008	0.026	36.100	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.009	0.010	38.005	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.877	0.960	39.724	0.048	0.048	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.036	0.009	41.915	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.888	0.923	43.354	0.038	0.038	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.051	0.028	44.351	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.013	0.008	44.706	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.008	-0.009	36.595	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.788	-0.873	38.205	-0.058	-0.058	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.810	0.912	37.310	0.046	0.046	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.957	0.977	34.002	0.060	0.060	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.920	0.943	32.563	0.077	0.077	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.005	-0.023	32.699	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.031	-0.022	31.181	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.086	-0.051	29.390	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.007	0.008	28.480	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.020	0.011	26.646	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.853	0.913	25.216	0.064	0.064	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.811	-0.887	24.310	-0.113	-0.113	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.029	0.014	22.071	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.020	0.012	20.077	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.007	-0.003	18.332	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	48	ASH	0	-0.039	-0.055	16.686	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.009	-0.003	15.417	-0.049	-0.049	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.026	-0.025	14.212	-0.056	-0.056	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.018	-0.010	12.511	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.003	0.007	10.663	-0.074	-0.074	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.835	0.903	9.602	0.052	0.052	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.057	-0.007	8.578	-0.060	-0.060	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.020	-0.016	7.003	0.040	0.040	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.050	-0.037	2.738	-0.891	-0.374	3.149	-1.006	-2.660	-0.004
57	A	57	ILE	0	-0.008	0.015	2.815	-6.747	-3.987	0.519	-1.621	-1.659	-0.018
58	A	58	ASP	-1	-0.764	-0.882	4.244	0.141	0.294	-0.001	-0.035	-0.117	0.000
59	A	59	PRO	0	-0.022	-0.010	6.491	0.141	0.141	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.813	-0.937	9.363	-0.065	-0.065	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.935	-0.974	8.483	-0.686	-0.686	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.062	-0.018	8.645	0.043	0.043	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.052	-0.025	11.978	0.081	0.081	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.873	-0.930	15.015	-0.190	-0.190	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.006	0.008	13.343	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.008	-0.015	15.147	0.042	0.042	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.085	0.050	13.274	0.019	0.019	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.001	0.020	15.730	0.045	0.045	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.831	0.899	18.052	0.265	0.265	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.784	-0.850	20.415	-0.153	-0.153	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.004	0.000	18.000	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.854	0.901	21.511	0.190	0.190	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.966	-0.977	24.230	-0.125	-0.125	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.868	0.932	24.350	0.152	0.152	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.003	-0.004	25.899	0.011	0.011	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.938	0.963	26.759	0.135	0.135	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.044	0.023	29.885	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.022	-0.022	28.388	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.024	0.000	31.095	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.850	-0.911	33.926	-0.071	-0.071	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.039	-0.009	34.961	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.045	-0.039	34.013	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.005	0.002	37.616	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.016	-0.001	37.999	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.900	-0.961	36.630	-0.065	-0.065	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.879	-0.936	38.105	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	87	TRP	0	-0.035	-0.019	34.342	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.030	-0.030	37.437	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	HIS	0	0.066	0.027	39.621	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.880	0.944	42.624	0.051	0.051	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.001	0.003	38.583	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.002	0.002	41.789	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.036	-0.017	44.409	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.044	-0.012	45.792	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.017	-0.011	45.946	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.031	-0.016	47.964	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.943	0.971	51.202	0.025	0.025	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.899	-0.942	46.976	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.901	-0.942	47.068	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.838	0.894	44.517	0.034	0.034	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.761	-0.860	43.030	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.942	0.979	41.042	0.037	0.037	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.069	-0.049	40.440	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.776	-0.886	39.909	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.826	-0.892	36.225	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.013	-0.017	35.843	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.010	-0.006	35.137	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.033	0.019	34.812	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.827	0.891	31.473	0.052	0.052	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.012	-0.002	30.384	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.873	0.932	30.578	0.050	0.050	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.012	0.005	24.317	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.023	0.011	25.009	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.005	0.002	25.767	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.003	-0.003	26.229	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.008	-0.003	21.459	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.002	0.002	21.460	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.026	-0.018	22.179	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.017	-0.018	23.190	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.013	0.013	16.480	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.768	-0.880	17.548	-0.200	-0.200	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.889	0.943	17.840	0.109	0.109	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.777	0.854	17.877	0.178	0.178	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.001	0.000	12.134	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.894	0.942	13.493	0.158	0.158	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.087	-0.027	15.483	0.040	0.040	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.057	0.042	11.493	0.054	0.054	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.803	0.909	4.606	-2.388	-2.305	-0.001	-0.009	-0.073	0.000
129	A	129	ILE	0	-0.008	-0.011	9.624	0.098	0.098	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.005	-0.002	10.718	-0.066	-0.066	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.728	-0.845	12.850	-0.063	-0.063	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.013	0.009	16.520	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.022	-0.014	18.499	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.026	-0.002	15.055	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.037	-0.021	17.464	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.019	-0.011	18.922	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.785	-0.834	22.679	-0.126	-0.126	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.005	-0.005	24.814	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.001	0.003	27.340	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.037	-0.007	30.221	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.027	0.015	33.355	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.892	-0.926	36.537	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.048	-0.028	40.232	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	MET	0	0.001	0.013	41.770	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.002	-0.004	44.822	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.007	-0.012	44.480	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.028	0.021	46.602	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.880	0.946	46.967	0.018	0.018	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.004	0.003	43.484	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.001	-0.008	47.144	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.007	-0.010	47.606	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.019	0.023	45.078	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.916	-0.962	47.131	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.901	0.943	44.864	0.016	0.016	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.011	0.004	40.715	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.033	0.000	42.945	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.012	-0.001	42.349	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.028	-0.027	40.398	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.045	0.026	41.410	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.016	0.003	37.332	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	ASN	0	0.050	0.028	39.010	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.002	-0.029	32.821	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.036	0.016	34.736	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.964	-0.967	32.945	-0.067	-0.067	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.879	0.924	31.026	0.067	0.067	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.000	0.011	37.144	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.050	-0.026	34.318	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.034	0.031	37.767	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.049	-0.016	35.484	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.006	0.009	37.664	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.006	-0.002	37.552	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.052	0.019	37.863	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.715	-0.800	40.052	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.000	-0.013	41.799	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.052	-0.057	43.843	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.004	0.007	40.489	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.799	0.888	43.710	0.018	0.018	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.936	-0.972	44.749	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.096	0.055	45.005	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.059	-0.031	41.216	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.886	0.947	37.910	0.022	0.022	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.008	0.000	36.319	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.033	0.018	30.694	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.003	0.002	31.857	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.023	0.012	27.256	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.026	-0.014	27.586	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.012	-0.004	25.472	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.020	-0.008	25.930	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.003	-0.003	28.813	0.005	0.005	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.901	0.959	32.008	0.047	0.047	0.000	0.000	0.000	0.000
191	A	191	ASN	0	0.003	-0.005	34.906	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.002	-0.002	36.174	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.035	-0.028	40.682	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.113	0.068	42.726	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.076	-0.020	41.604	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.001	-0.007	37.244	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.005	0.009	35.498	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.784	-0.910	33.869	-0.059	-0.059	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.008	0.004	31.427	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.050	-0.015	29.700	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.028	0.004	31.715	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.019	0.009	27.773	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.013	-0.003	31.915	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.050	0.025	31.878	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.007	-0.001	33.674	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.969	-0.959	36.511	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	207	GLY	0	-0.035	-0.009	37.518	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.051	-0.039	36.509	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.029	0.014	32.075	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.834	0.898	36.515	0.016	0.016	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.003	-0.001	38.259	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.004	0.000	32.942	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.894	0.951	33.764	0.011	0.011	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.047	-0.009	32.997	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.856	-0.914	33.669	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.008	-0.002	34.020	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.023	0.015	33.065	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.031	0.001	30.303	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.002	-0.011	23.691	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.011	0.000	27.393	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.845	0.919	28.176	0.021	0.021	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.010	-0.014	29.152	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.030	-0.007	27.772	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.040	0.032	27.977	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.058	0.019	23.227	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.871	-0.946	26.281	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.066	-0.034	28.651	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.013	-0.009	23.130	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.009	-0.005	25.391	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.897	-0.944	26.435	-0.041	-0.041	0.000	0.000	0.000	0.000
231	A	231	THR	0	0.010	-0.007	24.539	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.842	0.904	20.217	0.062	0.062	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.042	0.018	23.011	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.020	-0.008	25.433	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.033	-0.011	20.056	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.824	-0.909	19.372	-0.126	-0.126	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.010	0.009	22.063	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.074	-0.044	22.763	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.028	-0.014	17.601	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.873	0.944	21.561	0.084	0.084	0.000	0.000	0.000	0.000

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