FMO DATABASE

FMODB ID: 85Q4Y

Calculation Name: 5JSZ-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JSZ

Chain ID: D

ChEMBL ID:

UniProt ID: Q1GBJ0

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2983898.629574
FMO2-HF: Nuclear repulsion	2880350.612688
FMO2-HF: Total energy	-103548.016886
FMO2-MP2: Total energy	-103847.771546

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(D:6:ILE)

Summations of interaction energy for fragment #1(D:6:ILE)

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.
8.809	-5.94	4.695	14.919	-4.865	-0.028

Interaction energy analysis for fragmet #1(D:6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.001

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	D	8	ARG	1	0.901	0.930	2.255	12.276	-3.374	4.691	15.083	-4.124	-0.028
4	D	9	TYR	0	0.018	0.003	4.680	-0.042	0.074	-0.001	-0.021	-0.094	0.000
5	D	10	LEU	0	-0.018	0.004	6.898	0.147	0.147	0.000	0.000	0.000	0.000
6	D	11	PRO	0	0.060	0.019	7.982	-0.101	-0.101	0.000	0.000	0.000	0.000
7	D	12	GLY	0	-0.022	-0.029	11.188	-0.047	-0.047	0.000	0.000	0.000	0.000
8	D	13	THR	0	0.000	0.010	11.652	0.016	0.016	0.000	0.000	0.000	0.000
9	D	14	THR	0	0.015	-0.001	14.122	-0.030	-0.030	0.000	0.000	0.000	0.000
10	D	15	PHE	0	-0.053	-0.020	16.323	-0.015	-0.015	0.000	0.000	0.000	0.000
11	D	16	VAL	0	0.078	0.040	18.301	0.016	0.016	0.000	0.000	0.000	0.000
12	D	17	TYR	0	0.007	-0.008	20.159	0.018	0.018	0.000	0.000	0.000	0.000
13	D	18	ARG	1	0.883	0.960	13.356	-0.292	-0.292	0.000	0.000	0.000	0.000
14	D	19	VAL	0	0.045	0.023	17.853	0.019	0.019	0.000	0.000	0.000	0.000
15	D	20	ASP	-1	-0.732	-0.836	20.110	0.253	0.253	0.000	0.000	0.000	0.000
16	D	21	PRO	0	-0.035	-0.027	16.204	-0.006	-0.006	0.000	0.000	0.000	0.000
17	D	22	ARG	1	0.862	0.928	18.346	-0.224	-0.224	0.000	0.000	0.000	0.000
18	D	23	ALA	0	0.076	0.058	21.310	-0.003	-0.003	0.000	0.000	0.000	0.000
19	D	24	LYS	1	0.898	0.964	16.700	-0.345	-0.345	0.000	0.000	0.000	0.000
20	D	25	LEU	0	0.069	0.029	16.854	0.000	0.000	0.000	0.000	0.000	0.000
21	D	26	LEU	0	-0.008	-0.003	19.816	-0.010	-0.010	0.000	0.000	0.000	0.000
22	D	27	THR	0	-0.022	-0.021	22.804	-0.021	-0.021	0.000	0.000	0.000	0.000
23	D	28	THR	0	-0.044	-0.046	18.094	-0.007	-0.007	0.000	0.000	0.000	0.000
24	D	29	PHE	0	-0.029	-0.034	18.728	-0.008	-0.008	0.000	0.000	0.000	0.000
25	D	30	TYR	0	0.021	-0.003	23.118	-0.015	-0.015	0.000	0.000	0.000	0.000
26	D	31	PHE	0	0.020	0.009	24.081	-0.014	-0.014	0.000	0.000	0.000	0.000
27	D	32	ILE	0	0.004	-0.008	21.756	-0.013	-0.013	0.000	0.000	0.000	0.000
28	D	33	ILE	0	-0.018	-0.005	25.068	-0.009	-0.009	0.000	0.000	0.000	0.000
29	D	34	MET	0	-0.048	-0.020	28.203	-0.010	-0.010	0.000	0.000	0.000	0.000
30	D	35	ILE	0	-0.051	0.001	24.731	-0.009	-0.009	0.000	0.000	0.000	0.000
31	D	36	PHE	0	-0.059	-0.027	26.752	-0.012	-0.012	0.000	0.000	0.000	0.000
32	D	37	LEU	0	0.011	0.000	31.231	-0.003	-0.003	0.000	0.000	0.000	0.000
33	D	38	ALA	0	0.050	0.022	33.872	-0.004	-0.004	0.000	0.000	0.000	0.000
34	D	39	ASN	0	-0.017	-0.015	35.695	0.000	0.000	0.000	0.000	0.000	0.000
35	D	40	ASN	0	0.006	0.007	38.649	-0.007	-0.007	0.000	0.000	0.000	0.000
36	D	41	TRP	0	0.087	0.031	38.069	0.005	0.005	0.000	0.000	0.000	0.000
37	D	42	VAL	0	0.065	0.028	38.273	0.001	0.001	0.000	0.000	0.000	0.000
38	D	43	SER	0	-0.045	-0.022	36.219	0.003	0.003	0.000	0.000	0.000	0.000
39	D	44	TYR	0	0.017	0.007	31.928	0.007	0.007	0.000	0.000	0.000	0.000
40	D	45	LEU	0	-0.017	0.018	33.260	0.002	0.002	0.000	0.000	0.000	0.000
41	D	46	VAL	0	-0.002	-0.007	33.947	0.002	0.002	0.000	0.000	0.000	0.000
42	D	47	ILE	0	-0.013	-0.005	29.005	0.003	0.003	0.000	0.000	0.000	0.000
43	D	48	SER	0	0.008	-0.019	29.176	0.009	0.009	0.000	0.000	0.000	0.000
44	D	49	ILE	0	-0.027	-0.029	28.955	0.003	0.003	0.000	0.000	0.000	0.000
45	D	50	PHE	0	0.045	0.028	29.301	0.000	0.000	0.000	0.000	0.000	0.000
46	D	51	GLY	0	0.049	0.017	25.437	0.006	0.006	0.000	0.000	0.000	0.000
47	D	52	LEU	0	-0.013	0.000	24.559	0.007	0.007	0.000	0.000	0.000	0.000
48	D	53	ALA	0	-0.015	-0.009	25.646	0.001	0.001	0.000	0.000	0.000	0.000
49	D	54	TYR	0	-0.029	-0.010	20.739	0.010	0.010	0.000	0.000	0.000	0.000
50	D	55	VAL	0	-0.008	0.009	20.453	0.009	0.009	0.000	0.000	0.000	0.000
51	D	56	PHE	0	-0.011	-0.015	21.806	0.002	0.002	0.000	0.000	0.000	0.000
52	D	57	ALA	0	0.004	0.025	23.820	-0.008	-0.008	0.000	0.000	0.000	0.000
53	D	58	THR	0	-0.084	-0.064	20.457	0.006	0.006	0.000	0.000	0.000	0.000
54	D	59	GLY	0	-0.008	0.012	19.853	0.015	0.015	0.000	0.000	0.000	0.000
55	D	60	LEU	0	-0.027	-0.009	14.394	-0.014	-0.014	0.000	0.000	0.000	0.000
56	D	61	LYS	1	0.977	0.976	16.464	-0.011	-0.011	0.000	0.000	0.000	0.000
57	D	62	ALA	0	0.104	0.042	17.543	0.008	0.008	0.000	0.000	0.000	0.000
58	D	63	ARG	1	0.927	0.959	17.071	0.053	0.053	0.000	0.000	0.000	0.000
59	D	64	VAL	0	0.013	0.003	13.216	-0.023	-0.023	0.000	0.000	0.000	0.000
60	D	65	PHE	0	0.029	0.014	14.371	0.022	0.022	0.000	0.000	0.000	0.000
61	D	66	TRP	0	-0.014	0.000	16.941	0.010	0.010	0.000	0.000	0.000	0.000
62	D	67	ASP	-1	-0.846	-0.932	11.826	-0.156	-0.156	0.000	0.000	0.000	0.000
63	D	68	GLY	0	0.004	0.016	14.275	0.007	0.007	0.000	0.000	0.000	0.000
64	D	69	VAL	0	-0.008	-0.011	15.415	0.008	0.008	0.000	0.000	0.000	0.000
65	D	70	LYS	1	0.846	0.920	14.064	0.148	0.148	0.000	0.000	0.000	0.000
66	D	71	PRO	0	0.016	0.007	15.478	-0.011	-0.011	0.000	0.000	0.000	0.000
67	D	72	MET	0	0.025	0.008	18.559	-0.005	-0.005	0.000	0.000	0.000	0.000
68	D	73	ILE	0	0.010	0.025	21.216	0.000	0.000	0.000	0.000	0.000	0.000
69	D	74	TRP	0	0.046	0.014	23.641	0.003	0.003	0.000	0.000	0.000	0.000
70	D	75	MET	0	0.054	0.026	24.631	-0.002	-0.002	0.000	0.000	0.000	0.000
71	D	76	ILE	0	0.006	0.008	24.007	0.001	0.001	0.000	0.000	0.000	0.000
72	D	77	VAL	0	0.004	0.015	26.844	0.000	0.000	0.000	0.000	0.000	0.000
73	D	78	PHE	0	0.048	0.018	29.335	-0.002	-0.002	0.000	0.000	0.000	0.000
74	D	79	THR	0	-0.053	-0.027	28.488	0.003	0.003	0.000	0.000	0.000	0.000
75	D	80	SER	0	-0.013	-0.020	30.619	-0.003	-0.003	0.000	0.000	0.000	0.000
76	D	81	LEU	0	-0.011	-0.002	32.472	-0.003	-0.003	0.000	0.000	0.000	0.000
77	D	82	LEU	0	-0.066	-0.025	34.055	-0.002	-0.002	0.000	0.000	0.000	0.000
78	D	83	GLN	0	-0.017	-0.033	34.173	0.001	0.001	0.000	0.000	0.000	0.000
79	D	84	THR	0	-0.028	-0.024	36.007	0.000	0.000	0.000	0.000	0.000	0.000
80	D	85	PHE	0	-0.107	-0.036	38.274	-0.003	-0.003	0.000	0.000	0.000	0.000
81	D	86	PHE	0	0.033	0.003	40.308	0.002	0.002	0.000	0.000	0.000	0.000
82	D	87	MET	0	-0.072	0.017	41.873	0.000	0.000	0.000	0.000	0.000	0.000
83	D	88	ALA	0	0.015	-0.003	44.750	0.001	0.001	0.000	0.000	0.000	0.000
84	D	89	GLY	0	0.050	0.042	44.093	0.001	0.001	0.000	0.000	0.000	0.000
85	D	90	GLY	0	0.014	-0.004	44.997	0.002	0.002	0.000	0.000	0.000	0.000
86	D	91	LYS	1	0.910	0.943	47.945	-0.037	-0.037	0.000	0.000	0.000	0.000
87	D	92	VAL	0	-0.015	0.005	50.009	-0.002	-0.002	0.000	0.000	0.000	0.000
88	D	93	TYR	0	0.021	0.011	48.179	0.002	0.002	0.000	0.000	0.000	0.000
89	D	94	TRP	0	-0.028	0.003	50.478	-0.001	-0.001	0.000	0.000	0.000	0.000
90	D	95	HIS	0	0.112	0.008	50.382	0.002	0.002	0.000	0.000	0.000	0.000
91	D	96	TRP	0	-0.034	-0.015	52.069	0.000	0.000	0.000	0.000	0.000	0.000
92	D	97	TRP	0	-0.026	0.007	47.095	0.001	0.001	0.000	0.000	0.000	0.000
93	D	98	ILE	0	0.037	0.028	47.016	0.000	0.000	0.000	0.000	0.000	0.000
94	D	99	PHE	0	-0.027	-0.042	43.628	0.001	0.001	0.000	0.000	0.000	0.000
95	D	100	THR	0	0.030	0.001	45.231	-0.003	-0.003	0.000	0.000	0.000	0.000
96	D	101	LEU	0	0.024	0.025	41.897	0.003	0.003	0.000	0.000	0.000	0.000
97	D	102	SER	0	-0.001	-0.016	43.334	-0.001	-0.001	0.000	0.000	0.000	0.000
98	D	103	SER	0	0.045	0.021	42.870	0.000	0.000	0.000	0.000	0.000	0.000
99	D	104	GLU	-1	-0.850	-0.917	42.204	0.035	0.035	0.000	0.000	0.000	0.000
100	D	105	GLY	0	0.008	0.014	40.409	0.004	0.004	0.000	0.000	0.000	0.000
101	D	106	LEU	0	0.046	0.026	38.623	0.003	0.003	0.000	0.000	0.000	0.000
102	D	107	ILE	0	-0.022	-0.022	37.647	0.002	0.002	0.000	0.000	0.000	0.000
103	D	108	ASN	0	0.014	0.008	37.269	0.007	0.007	0.000	0.000	0.000	0.000
104	D	109	GLY	0	0.007	0.012	34.768	0.006	0.006	0.000	0.000	0.000	0.000
105	D	110	LEU	0	-0.063	-0.036	32.999	0.003	0.003	0.000	0.000	0.000	0.000
106	D	111	TYR	0	0.048	0.012	32.672	0.005	0.005	0.000	0.000	0.000	0.000
107	D	112	VAL	0	0.014	0.022	29.792	0.009	0.009	0.000	0.000	0.000	0.000
108	D	113	PHE	0	0.026	0.017	27.993	0.008	0.008	0.000	0.000	0.000	0.000
109	D	114	ILE	0	-0.016	0.001	27.471	0.009	0.009	0.000	0.000	0.000	0.000
110	D	115	ARG	1	0.931	0.970	27.810	-0.097	-0.097	0.000	0.000	0.000	0.000
111	D	116	PHE	0	-0.019	-0.017	21.330	0.015	0.015	0.000	0.000	0.000	0.000
112	D	117	ALA	0	0.020	-0.016	23.283	0.017	0.017	0.000	0.000	0.000	0.000
113	D	118	MET	0	-0.012	0.016	22.880	0.010	0.010	0.000	0.000	0.000	0.000
114	D	119	ILE	0	0.020	0.005	20.422	0.018	0.018	0.000	0.000	0.000	0.000
115	D	120	ILE	0	-0.034	0.021	18.370	0.035	0.035	0.000	0.000	0.000	0.000
116	D	121	LEU	0	-0.022	0.013	18.277	0.004	0.004	0.000	0.000	0.000	0.000
117	D	122	VAL	0	0.030	0.009	18.623	0.024	0.024	0.000	0.000	0.000	0.000
118	D	123	SER	0	0.001	-0.027	16.434	0.035	0.035	0.000	0.000	0.000	0.000
119	D	124	THR	0	-0.019	-0.022	13.635	0.075	0.075	0.000	0.000	0.000	0.000
120	D	125	VAL	0	-0.001	-0.009	13.562	0.054	0.054	0.000	0.000	0.000	0.000
121	D	126	MET	0	-0.027	0.035	14.619	-0.005	-0.005	0.000	0.000	0.000	0.000
122	D	127	THR	0	-0.008	0.001	8.898	0.074	0.074	0.000	0.000	0.000	0.000
123	D	128	VAL	0	-0.036	-0.017	10.118	0.094	0.094	0.000	0.000	0.000	0.000
124	D	129	THR	0	-0.087	-0.068	11.080	0.000	0.000	0.000	0.000	0.000	0.000
125	D	130	THR	0	-0.003	-0.022	11.774	-0.052	-0.052	0.000	0.000	0.000	0.000
126	D	131	LYS	1	0.909	0.950	9.195	-0.286	-0.286	0.000	0.000	0.000	0.000
127	D	132	PRO	0	0.064	0.021	5.458	-0.107	-0.107	0.000	0.000	0.000	0.000
128	D	133	LEU	0	0.024	0.015	8.775	-0.091	-0.091	0.000	0.000	0.000	0.000
129	D	134	GLU	-1	-0.793	-0.885	11.210	0.388	0.388	0.000	0.000	0.000	0.000
130	D	135	ILE	0	0.013	0.014	10.434	-0.065	-0.065	0.000	0.000	0.000	0.000
131	D	136	ALA	0	0.046	0.027	12.439	-0.067	-0.067	0.000	0.000	0.000	0.000
132	D	137	ASP	-1	-0.781	-0.867	14.217	0.333	0.333	0.000	0.000	0.000	0.000
133	D	138	ALA	0	-0.011	-0.010	16.630	-0.051	-0.051	0.000	0.000	0.000	0.000
134	D	139	MET	0	-0.043	-0.021	14.803	-0.027	-0.027	0.000	0.000	0.000	0.000
135	D	140	GLU	-1	-0.848	-0.954	17.490	0.393	0.393	0.000	0.000	0.000	0.000
136	D	141	TRP	0	-0.004	-0.002	20.040	-0.033	-0.033	0.000	0.000	0.000	0.000
137	D	142	MET	0	-0.025	-0.008	21.192	-0.022	-0.022	0.000	0.000	0.000	0.000
138	D	143	LEU	0	-0.002	0.006	19.661	-0.025	-0.025	0.000	0.000	0.000	0.000
139	D	144	THR	0	-0.030	-0.018	23.510	-0.027	-0.027	0.000	0.000	0.000	0.000
140	D	145	PRO	0	-0.018	-0.016	26.109	-0.014	-0.014	0.000	0.000	0.000	0.000
141	D	146	LEU	0	0.017	0.018	25.761	-0.015	-0.015	0.000	0.000	0.000	0.000
142	D	147	LYS	1	0.901	0.942	28.382	-0.174	-0.174	0.000	0.000	0.000	0.000
143	D	148	LEU	0	-0.026	0.000	30.514	-0.006	-0.006	0.000	0.000	0.000	0.000
144	D	149	PHE	0	-0.019	-0.002	31.047	-0.008	-0.008	0.000	0.000	0.000	0.000
145	D	150	LYS	1	0.970	0.979	32.466	-0.136	-0.136	0.000	0.000	0.000	0.000
146	D	151	VAL	0	-0.019	0.005	26.494	0.001	0.001	0.000	0.000	0.000	0.000
147	D	152	ASN	0	0.110	0.023	26.825	0.015	0.015	0.000	0.000	0.000	0.000
148	D	153	VAL	0	0.009	0.010	24.038	-0.001	-0.001	0.000	0.000	0.000	0.000
149	D	154	GLY	0	0.011	0.001	23.113	0.020	0.020	0.000	0.000	0.000	0.000
150	D	155	MET	0	0.028	0.023	22.530	0.011	0.011	0.000	0.000	0.000	0.000
151	D	156	ILE	0	-0.006	0.000	20.243	0.021	0.021	0.000	0.000	0.000	0.000
152	D	157	SER	0	0.036	0.020	18.764	0.040	0.040	0.000	0.000	0.000	0.000
153	D	158	LEU	0	-0.034	-0.008	17.664	0.038	0.038	0.000	0.000	0.000	0.000
154	D	159	VAL	0	0.024	-0.002	17.019	0.035	0.035	0.000	0.000	0.000	0.000
155	D	160	ILE	0	0.002	0.010	13.898	0.078	0.078	0.000	0.000	0.000	0.000
156	D	161	SER	0	-0.030	-0.012	13.033	0.105	0.105	0.000	0.000	0.000	0.000
157	D	162	ILE	0	-0.016	-0.009	12.703	0.036	0.036	0.000	0.000	0.000	0.000
158	D	163	ALA	0	0.034	0.026	12.021	0.038	0.038	0.000	0.000	0.000	0.000
159	D	164	LEU	0	-0.018	-0.020	7.391	0.228	0.228	0.000	0.000	0.000	0.000
160	D	165	ARG	1	0.885	0.949	7.693	-0.089	-0.089	0.000	0.000	0.000	0.000
161	D	166	PHE	0	-0.027	-0.031	8.616	-0.113	-0.113	0.000	0.000	0.000	0.000
162	D	167	VAL	0	0.034	0.029	5.111	-0.052	-0.052	0.000	0.000	0.000	0.000
163	D	168	PRO	0	-0.022	-0.023	3.704	-0.166	0.201	0.004	-0.060	-0.311	0.000
164	D	169	THR	0	0.039	0.023	4.873	-0.600	-0.579	-0.001	-0.003	-0.017	0.000
165	D	170	LEU	0	0.025	0.017	8.182	-0.179	-0.179	0.000	0.000	0.000	0.000
166	D	171	PHE	0	-0.012	0.017	4.342	-0.527	-0.130	0.002	-0.080	-0.319	0.000
167	D	172	ASP	-1	-0.879	-0.949	5.849	-2.869	-2.869	0.000	0.000	0.000	0.000
168	D	173	GLN	0	-0.027	-0.019	7.986	-0.010	-0.010	0.000	0.000	0.000	0.000
169	D	174	THR	0	0.002	-0.007	9.324	0.074	0.074	0.000	0.000	0.000	0.000
170	D	175	VAL	0	0.024	0.013	7.764	0.047	0.047	0.000	0.000	0.000	0.000
171	D	176	LYS	1	0.886	0.944	10.735	0.390	0.390	0.000	0.000	0.000	0.000
172	D	177	ILE	0	-0.002	0.006	13.600	0.056	0.056	0.000	0.000	0.000	0.000
173	D	178	MET	0	-0.042	-0.033	12.212	-0.002	-0.002	0.000	0.000	0.000	0.000
174	D	179	ASN	0	0.019	0.001	13.225	0.054	0.054	0.000	0.000	0.000	0.000
175	D	180	ALA	0	0.009	0.028	16.447	0.038	0.038	0.000	0.000	0.000	0.000
176	D	181	GLN	0	-0.008	-0.016	18.575	0.031	0.031	0.000	0.000	0.000	0.000
177	D	182	ARG	1	0.883	0.926	13.797	0.503	0.503	0.000	0.000	0.000	0.000
178	D	183	SER	0	-0.040	0.002	20.249	0.004	0.004	0.000	0.000	0.000	0.000
179	D	184	ARG	1	0.867	0.928	22.523	0.158	0.158	0.000	0.000	0.000	0.000
180	D	185	GLY	0	-0.034	-0.008	23.631	0.020	0.020	0.000	0.000	0.000	0.000
181	D	186	ALA	0	0.051	0.000	21.287	-0.004	-0.004	0.000	0.000	0.000	0.000
182	D	187	ASP	-1	-0.924	-0.950	22.042	-0.216	-0.216	0.000	0.000	0.000	0.000
183	D	188	PHE	0	-0.056	-0.044	17.835	0.015	0.015	0.000	0.000	0.000	0.000
184	D	189	ASN	0	-0.025	-0.013	20.633	0.015	0.015	0.000	0.000	0.000	0.000
185	D	190	ASP	-1	-0.840	-0.889	22.083	-0.089	-0.089	0.000	0.000	0.000	0.000
186	D	191	GLY	0	0.042	0.025	25.431	0.006	0.006	0.000	0.000	0.000	0.000
187	D	192	GLY	0	-0.013	-0.045	26.866	0.005	0.005	0.000	0.000	0.000	0.000
188	D	193	LEU	0	0.019	0.017	26.725	-0.002	-0.002	0.000	0.000	0.000	0.000
189	D	194	VAL	0	0.015	-0.004	27.887	0.001	0.001	0.000	0.000	0.000	0.000
190	D	195	LYS	1	0.910	0.975	28.449	0.056	0.056	0.000	0.000	0.000	0.000
191	D	196	ARG	1	0.921	0.941	23.312	0.097	0.097	0.000	0.000	0.000	0.000
192	D	197	ALA	0	0.066	0.044	22.928	-0.005	-0.005	0.000	0.000	0.000	0.000
193	D	198	LYS	1	0.946	0.967	23.049	0.050	0.050	0.000	0.000	0.000	0.000
194	D	199	SER	0	-0.002	0.000	20.992	0.005	0.005	0.000	0.000	0.000	0.000
195	D	200	VAL	0	0.025	0.024	17.742	-0.020	-0.020	0.000	0.000	0.000	0.000
196	D	201	VAL	0	0.024	0.009	18.929	0.000	0.000	0.000	0.000	0.000	0.000
197	D	202	PRO	0	-0.021	-0.014	20.315	0.002	0.002	0.000	0.000	0.000	0.000
198	D	203	MET	0	0.046	0.030	12.776	-0.038	-0.038	0.000	0.000	0.000	0.000
199	D	204	LEU	0	0.008	0.016	16.661	0.011	0.011	0.000	0.000	0.000	0.000
200	D	205	VAL	0	0.049	0.026	17.722	0.020	0.020	0.000	0.000	0.000	0.000
201	D	206	PRO	0	0.002	-0.003	17.670	0.011	0.011	0.000	0.000	0.000	0.000
202	D	207	LEU	0	0.029	0.027	12.035	0.005	0.005	0.000	0.000	0.000	0.000
203	D	208	PHE	0	-0.024	-0.018	15.823	0.034	0.034	0.000	0.000	0.000	0.000
204	D	209	ILE	0	0.019	0.001	18.357	0.012	0.012	0.000	0.000	0.000	0.000
205	D	210	ASP	-1	-0.839	-0.908	14.787	-0.034	-0.034	0.000	0.000	0.000	0.000
206	D	211	SER	0	-0.052	-0.034	15.159	0.028	0.028	0.000	0.000	0.000	0.000
207	D	212	LEU	0	-0.030	-0.025	16.521	0.026	0.026	0.000	0.000	0.000	0.000
208	D	213	GLU	-1	-0.882	-0.935	19.532	0.009	0.009	0.000	0.000	0.000	0.000
209	D	214	VAL	0	-0.028	-0.016	14.839	0.004	0.004	0.000	0.000	0.000	0.000
210	D	215	ALA	0	-0.046	-0.020	18.091	0.015	0.015	0.000	0.000	0.000	0.000
211	D	216	LEU	0	0.029	0.036	19.687	0.005	0.005	0.000	0.000	0.000	0.000
212	D	217	ASP	-1	-0.858	-0.919	20.177	0.019	0.019	0.000	0.000	0.000	0.000
213	D	218	LEU	0	-0.102	-0.059	16.751	0.004	0.004	0.000	0.000	0.000	0.000
214	D	219	SER	0	-0.039	-0.042	20.523	-0.001	-0.001	0.000	0.000	0.000	0.000
215	D	220	THR	0	0.071	0.041	23.376	-0.005	-0.005	0.000	0.000	0.000	0.000
216	D	221	ALA	0	-0.004	-0.002	22.074	-0.004	-0.004	0.000	0.000	0.000	0.000
217	D	222	MET	0	-0.105	-0.070	21.019	0.010	0.010	0.000	0.000	0.000	0.000
218	D	223	GLU	-1	-0.910	-0.953	23.855	0.095	0.095	0.000	0.000	0.000	0.000
219	D	224	SER	0	-0.022	-0.006	27.260	-0.008	-0.008	0.000	0.000	0.000	0.000
220	D	225	ARG	1	0.854	0.936	22.237	-0.091	-0.091	0.000	0.000	0.000	0.000
221	D	226	GLY	0	-0.006	0.004	27.157	0.003	0.003	0.000	0.000	0.000	0.000
222	D	227	TYR	0	-0.037	-0.021	23.629	0.013	0.013	0.000	0.000	0.000	0.000
223	D	228	LYS	1	0.942	0.969	27.808	-0.092	-0.092	0.000	0.000	0.000	0.000
224	D	229	GLY	0	0.095	0.040	28.362	-0.001	-0.001	0.000	0.000	0.000	0.000
225	D	230	SER	0	-0.067	-0.029	26.225	0.006	0.006	0.000	0.000	0.000	0.000
226	D	231	GLU	-1	-0.920	-0.962	27.477	0.131	0.131	0.000	0.000	0.000	0.000
227	D	232	GLY	0	0.014	0.006	30.515	-0.005	-0.005	0.000	0.000	0.000	0.000
228	D	233	ARG	1	0.891	0.949	23.916	-0.170	-0.170	0.000	0.000	0.000	0.000
229	D	234	THR	0	-0.020	-0.017	27.096	0.011	0.011	0.000	0.000	0.000	0.000
230	D	235	ARG	1	0.900	0.935	18.882	-0.280	-0.280	0.000	0.000	0.000	0.000
231	D	236	TYR	0	-0.018	0.020	20.333	-0.004	-0.004	0.000	0.000	0.000	0.000
232	D	237	ARG	1	0.861	0.908	15.721	-0.387	-0.387	0.000	0.000	0.000	0.000
233	D	238	ILE	0	0.018	0.000	20.501	0.018	0.018	0.000	0.000	0.000	0.000
234	D	239	LEU	0	-0.020	-0.006	17.898	0.013	0.013	0.000	0.000	0.000	0.000
235	D	240	GLU	-1	-0.898	-0.945	21.896	0.203	0.203	0.000	0.000	0.000	0.000
236	D	241	TRP	0	0.045	0.012	24.456	0.011	0.011	0.000	0.000	0.000	0.000
237	D	242	SER	0	-0.007	0.017	24.378	-0.021	-0.021	0.000	0.000	0.000	0.000
238	D	243	LYS	1	0.995	0.984	26.476	-0.092	-0.092	0.000	0.000	0.000	0.000
239	D	244	VAL	0	-0.013	-0.019	24.519	-0.004	-0.004	0.000	0.000	0.000	0.000
240	D	245	ASP	-1	-0.824	-0.928	24.885	0.196	0.196	0.000	0.000	0.000	0.000
241	D	246	LEU	0	0.012	0.007	26.952	0.000	0.000	0.000	0.000	0.000	0.000
242	D	247	ILE	0	-0.002	0.006	27.055	-0.004	-0.004	0.000	0.000	0.000	0.000
243	D	248	PRO	0	0.000	0.003	24.741	-0.005	-0.005	0.000	0.000	0.000	0.000
244	D	249	VAL	0	0.058	0.038	27.164	0.000	0.000	0.000	0.000	0.000	0.000
245	D	250	ALA	0	0.046	0.024	30.313	-0.006	-0.006	0.000	0.000	0.000	0.000
246	D	251	TYR	0	-0.025	-0.016	25.808	-0.008	-0.008	0.000	0.000	0.000	0.000
247	D	252	CYS	0	-0.032	-0.024	27.539	0.001	0.001	0.000	0.000	0.000	0.000
248	D	253	LEU	0	0.020	0.000	30.235	-0.004	-0.004	0.000	0.000	0.000	0.000
249	D	254	LEU	0	0.001	0.013	33.731	-0.006	-0.006	0.000	0.000	0.000	0.000
250	D	255	LEU	0	0.000	0.009	28.977	-0.005	-0.005	0.000	0.000	0.000	0.000
251	D	256	THR	0	-0.045	-0.028	33.153	-0.004	-0.004	0.000	0.000	0.000	0.000
252	D	257	ILE	0	0.043	0.027	35.116	-0.004	-0.004	0.000	0.000	0.000	0.000
253	D	258	LEU	0	-0.003	-0.002	36.071	-0.004	-0.004	0.000	0.000	0.000	0.000
254	D	259	MET	0	-0.031	-0.031	33.144	-0.006	-0.006	0.000	0.000	0.000	0.000
255	D	260	ILE	0	-0.014	-0.008	36.586	-0.002	-0.002	0.000	0.000	0.000	0.000
256	D	261	THR	0	0.000	0.004	39.483	-0.004	-0.004	0.000	0.000	0.000	0.000
257	D	262	THR	0	-0.027	-0.006	37.466	-0.004	-0.004	0.000	0.000	0.000	0.000
258	D	263	ARG	1	0.882	0.945	37.981	-0.083	-0.083	0.000	0.000	0.000	0.000
259	D	264	LYN	0	-0.012	0.015	40.165	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:6:ILE)