FMO DATABASE

FMODB ID: 1N8RZ

Calculation Name: 3W7B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W7B

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIP8

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	285
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4036588.364418
FMO2-HF: Nuclear repulsion	3922539.639678
FMO2-HF: Total energy	-114048.72474
FMO2-MP2: Total energy	-114384.850037

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.
0.413	3.284	0.022	-1.238	-1.656	0.004

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 : -0.015 / q_NPA : -0.013

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	GLU	-1	-0.879	-0.927	3.690	-2.177	0.281	-0.011	-1.141	-1.307	0.004
4	A	4	ALA	0	0.007	0.006	5.792	0.126	0.126	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.783	0.855	8.909	1.402	1.402	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.015	0.010	12.101	0.043	0.043	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.035	-0.009	15.116	0.008	0.008	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.029	-0.010	18.338	0.024	0.024	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.001	0.007	21.414	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.029	0.004	25.045	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.025	0.026	27.965	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.813	-0.884	29.534	-0.051	-0.051	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.894	0.960	29.863	0.025	0.025	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.054	0.016	29.499	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.012	-0.003	27.443	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.017	0.028	23.474	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.070	0.029	20.781	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.017	0.009	21.323	0.017	0.017	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.011	0.007	22.304	0.022	0.022	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.006	0.003	17.521	0.020	0.020	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.038	-0.036	17.040	0.028	0.028	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.035	0.018	17.429	0.048	0.048	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.006	0.000	16.386	0.038	0.038	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.004	-0.010	12.790	0.042	0.042	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.017	0.006	14.081	0.077	0.077	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.007	-0.003	15.805	0.073	0.073	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.115	-0.060	14.326	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.013	0.003	12.777	0.082	0.082	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.024	0.001	9.502	0.266	0.266	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.043	-0.019	7.982	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.011	-0.017	8.591	-0.111	-0.111	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.032	-0.023	6.437	0.099	0.099	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.882	-0.950	9.878	-0.512	-0.512	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.015	0.016	12.749	0.014	0.014	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.065	-0.033	15.996	0.034	0.034	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.009	-0.024	19.190	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	HIS	0	-0.035	-0.012	22.327	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.019	-0.004	25.897	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.135	-0.085	29.179	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.848	-0.920	32.108	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.066	-0.018	33.155	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.937	-0.957	33.448	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.008	-0.005	35.278	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.061	0.041	34.178	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.083	-0.060	29.850	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.035	-0.006	22.700	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.015	-0.013	23.916	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	48	MET	0	0.003	-0.001	18.657	0.020	0.020	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.872	0.957	12.435	0.646	0.646	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.022	-0.023	12.959	0.018	0.018	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.003	0.009	9.982	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.010	-0.008	8.249	0.110	0.110	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.017	0.023	3.377	-0.472	-0.059	0.033	-0.097	-0.349	0.000
54	A	54	ALA	0	0.087	0.010	4.942	-0.051	-0.051	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.041	-0.016	5.906	0.703	0.703	0.000	0.000	0.000	0.000
56	A	56	HIS	0	0.018	0.014	6.741	-0.514	-0.514	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.007	0.026	5.602	-0.311	-0.311	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.822	-0.940	8.926	-0.178	-0.178	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.019	-0.015	11.215	-0.062	-0.062	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.019	-0.007	12.317	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.814	0.900	12.875	0.481	0.481	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.012	0.008	14.415	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.036	-0.026	17.432	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.045	0.029	13.137	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.848	-0.938	16.410	-0.206	-0.206	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.931	0.969	18.620	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.074	0.041	19.394	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.033	0.025	18.241	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.040	0.026	20.357	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.956	-0.968	23.402	0.045	0.045	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.040	-0.032	22.730	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.022	-0.019	21.072	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.045	0.015	23.050	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.020	-0.031	24.723	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.828	0.930	27.523	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.017	-0.032	26.050	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.016	0.008	28.627	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.022	-0.010	22.910	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.025	0.005	25.596	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.034	-0.042	17.682	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.867	0.916	17.056	0.480	0.480	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.018	0.008	12.406	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.054	-0.030	13.879	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.002	-0.009	8.941	0.053	0.053	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.030	-0.007	7.434	0.129	0.129	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.076	-0.064	7.397	0.288	0.288	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.811	-0.883	9.030	-0.418	-0.418	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.888	0.935	12.082	1.000	1.000	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.830	0.905	14.941	0.812	0.812	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.896	0.953	18.357	0.392	0.392	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.025	-0.023	20.921	0.030	0.030	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.043	0.023	23.530	0.010	0.010	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.035	-0.013	25.420	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.024	0.020	28.989	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.025	-0.022	32.720	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.003	-0.013	34.825	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.838	0.918	38.274	0.117	0.117	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.060	-0.034	37.044	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.115	0.060	34.899	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.088	-0.056	33.258	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.004	0.002	30.691	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.080	0.037	29.158	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.026	0.013	28.461	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.824	-0.879	26.041	-0.277	-0.277	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.010	-0.002	24.243	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.012	0.011	23.659	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	107	TRP	0	0.025	0.011	23.899	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.790	0.865	21.217	0.321	0.321	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.010	0.012	18.389	-0.059	-0.059	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.937	0.967	19.236	0.317	0.317	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.115	-0.052	19.767	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.007	0.009	15.861	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.880	-0.929	15.094	-0.498	-0.498	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.026	-0.027	17.081	0.023	0.023	0.000	0.000	0.000	0.000
115	A	115	PRO	0	-0.027	-0.010	12.944	0.016	0.016	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.012	0.020	14.872	0.011	0.011	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.795	-0.889	17.023	-0.504	-0.504	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.043	-0.019	19.113	0.043	0.043	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.801	0.879	22.160	0.336	0.336	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.008	-0.010	24.885	0.023	0.023	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.014	-0.002	28.250	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.005	0.004	30.557	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.060	0.025	33.773	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.021	0.040	36.863	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.015	-0.028	39.648	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.006	0.021	39.521	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.841	-0.938	39.324	-0.128	-0.128	0.000	0.000	0.000	0.000
128	A	128	HIS	0	0.019	0.014	34.751	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.812	0.901	34.863	0.144	0.144	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.924	-0.958	34.781	-0.143	-0.143	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.789	-0.868	31.674	-0.204	-0.204	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.036	-0.032	29.648	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.797	-0.890	29.735	-0.178	-0.178	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.795	0.890	30.039	0.196	0.196	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.087	-0.055	25.397	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.031	-0.005	25.620	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.031	-0.016	24.422	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.034	0.019	27.442	0.020	0.020	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.019	0.008	30.363	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	HIS	0	0.030	-0.001	32.064	0.021	0.021	0.000	0.000	0.000	0.000
141	A	141	HIS	0	-0.005	-0.010	35.452	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.004	-0.004	37.686	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.016	-0.013	40.426	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.022	0.008	41.569	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.867	-0.916	44.489	-0.088	-0.088	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.877	0.919	48.245	0.085	0.085	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.001	0.024	50.251	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.823	0.869	48.688	0.086	0.086	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.832	0.912	42.682	0.110	0.110	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.865	-0.947	44.079	-0.095	-0.095	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.835	-0.882	43.928	-0.091	-0.091	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.014	-0.009	41.833	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.771	-0.886	39.392	-0.129	-0.129	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.892	-0.919	38.702	-0.110	-0.110	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.933	0.972	37.123	0.131	0.131	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.039	-0.025	34.538	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.026	0.026	34.180	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.059	0.039	33.696	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.068	-0.040	32.744	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.013	-0.015	29.402	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.863	-0.920	28.966	-0.169	-0.169	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.055	-0.019	29.788	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.851	-0.909	26.667	-0.263	-0.263	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.007	0.014	25.204	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.085	-0.049	24.156	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.850	-0.923	20.071	-0.456	-0.456	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.080	-0.046	21.947	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.024	0.013	24.805	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.003	-0.008	24.894	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.023	0.005	28.155	0.009	0.009	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.008	0.007	29.843	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.809	0.864	31.697	0.163	0.163	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.050	0.033	34.952	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.042	-0.052	36.673	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.054	-0.013	39.635	0.012	0.012	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.049	0.014	39.670	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.013	0.014	35.525	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.078	-0.062	39.757	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.082	0.012	39.761	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.065	0.050	39.086	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.010	-0.008	33.545	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.036	-0.028	34.455	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.899	-0.931	34.193	-0.120	-0.120	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.801	0.887	33.225	0.135	0.135	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.074	-0.044	28.572	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.098	0.050	29.360	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.019	-0.001	27.523	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.917	0.959	24.730	0.227	0.227	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.029	0.031	27.161	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.000	0.014	24.294	0.011	0.011	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.031	-0.024	28.797	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.024	0.007	30.909	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	HIS	1	0.813	0.889	32.961	0.154	0.154	0.000	0.000	0.000	0.000
194	A	194	HIS	0	0.054	0.034	36.224	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.027	-0.010	37.419	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.031	-0.029	39.886	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.021	0.045	41.291	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.019	-0.019	44.915	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.036	0.020	44.487	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.007	-0.016	45.333	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.027	0.023	46.678	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.031	0.005	48.188	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.000	0.010	48.674	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.846	-0.926	47.809	-0.092	-0.092	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.133	0.068	44.965	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.019	-0.014	39.159	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.852	0.903	46.077	0.075	0.075	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.013	-0.007	49.237	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.002	0.003	46.005	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.014	-0.026	48.028	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.865	-0.906	49.625	-0.066	-0.066	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.906	0.967	50.381	0.070	0.070	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.016	0.022	50.781	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.017	-0.004	45.182	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.881	0.925	45.358	0.076	0.076	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.002	-0.015	39.467	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.013	0.009	38.804	0.005	0.005	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.075	0.036	37.010	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.018	-0.007	33.646	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.019	-0.015	33.131	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.058	0.032	28.712	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.031	-0.018	30.412	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	TYR	0	0.068	-0.004	24.035	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.076	-0.035	30.711	0.014	0.014	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.038	0.006	33.456	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.895	-0.944	36.003	-0.132	-0.132	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.962	-0.988	37.824	-0.099	-0.099	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.051	-0.014	40.157	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.925	-0.965	40.269	-0.105	-0.105	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.013	0.009	36.190	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.063	0.047	34.282	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.014	-0.013	30.085	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.035	-0.016	30.986	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.037	-0.002	25.475	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.769	-0.877	26.756	-0.242	-0.242	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.123	-0.079	28.806	0.014	0.014	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.773	-0.861	30.315	-0.191	-0.191	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.052	-0.055	32.877	0.009	0.009	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.019	0.026	34.766	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.946	0.973	37.139	0.102	0.102	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.031	-0.005	40.279	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.061	-0.051	43.324	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	HIS	0	0.034	0.000	46.780	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.936	0.970	46.691	0.078	0.078	0.000	0.000	0.000	0.000
245	A	245	HIS	0	0.055	0.052	42.983	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.071	0.007	47.004	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.043	0.007	46.772	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.917	0.957	45.760	0.089	0.089	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.837	-0.898	43.661	-0.096	-0.096	0.000	0.000	0.000	0.000
250	A	250	MET	0	0.004	0.012	42.209	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.877	0.943	41.123	0.093	0.093	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.891	0.954	38.316	0.114	0.114	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.047	0.022	37.543	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.022	0.008	36.557	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.922	0.974	35.738	0.130	0.130	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.929	-0.967	32.936	-0.165	-0.165	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.011	0.022	31.632	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.793	-0.878	31.587	-0.172	-0.172	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.880	0.930	29.488	0.198	0.198	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.030	-0.011	26.913	-0.023	-0.023	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.008	-0.001	26.463	-0.022	-0.022	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.006	0.003	27.047	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.035	0.012	23.425	-0.020	-0.020	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.754	0.862	22.488	0.212	0.212	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.046	0.021	22.105	-0.029	-0.029	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.017	0.007	21.193	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.881	0.917	14.869	0.619	0.619	0.000	0.000	0.000	0.000
268	A	268	TRP	0	0.003	-0.005	17.679	-0.062	-0.062	0.000	0.000	0.000	0.000
269	A	269	HIS	0	0.070	0.061	18.784	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.040	-0.020	16.543	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.837	-0.880	13.378	-0.882	-0.882	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.736	-0.841	14.646	-0.768	-0.768	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.831	0.895	13.276	0.663	0.663	0.000	0.000	0.000	0.000
274	A	274	ILE	0	-0.007	0.015	18.406	0.045	0.045	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.012	0.009	20.041	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.007	-0.008	23.722	0.014	0.014	0.000	0.000	0.000	0.000
277	A	277	HIS	0	0.007	-0.004	27.240	0.009	0.009	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.807	-0.872	30.024	-0.103	-0.103	0.000	0.000	0.000	0.000
279	A	279	ASN	0	0.026	-0.006	33.505	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.805	0.887	30.614	0.113	0.113	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.029	-0.041	26.370	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	282	VAL	0	0.016	0.026	23.806	0.011	0.011	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.021	-0.014	21.898	-0.022	-0.022	0.000	0.000	0.000	0.000
284	A	284	PHE	0	-0.004	-0.001	18.647	0.015	0.015	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.039	0.031	17.381	-0.055	-0.055	0.000	0.000	0.000	0.000

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