FMO DATABASE

FMODB ID: J3VR9

Calculation Name: 3HVE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HVE

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H2C0

Base Structure: X-ray

Registration Date: 2023-03-14

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2446781.045718
FMO2-HF: Nuclear repulsion	2355799.592909
FMO2-HF: Total energy	-90981.452809
FMO2-MP2: Total energy	-91243.765437

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:8:SER)

Summations of interaction energy for fragment #1(A:8:SER)

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.
3.655	6.982	-0.031	-1.832	-1.463	0.003

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / 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	10	PRO	0	0.052	0.030	3.733	-0.930	2.397	-0.031	-1.832	-1.463	0.003
4	A	11	GLN	0	-0.034	-0.001	6.386	1.027	1.027	0.000	0.000	0.000	0.000
5	A	12	HIS	0	0.052	0.013	6.625	0.151	0.151	0.000	0.000	0.000	0.000
6	A	13	ALA	0	0.076	0.040	8.507	0.298	0.298	0.000	0.000	0.000	0.000
7	A	14	ALA	0	0.067	0.040	11.414	0.125	0.125	0.000	0.000	0.000	0.000
8	A	15	ARG	1	0.808	0.892	7.170	2.775	2.775	0.000	0.000	0.000	0.000
9	A	16	LEU	0	-0.046	-0.032	12.635	0.132	0.132	0.000	0.000	0.000	0.000
10	A	17	LEU	0	0.005	0.006	14.376	0.089	0.089	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.922	0.950	14.119	1.020	1.020	0.000	0.000	0.000	0.000
12	A	19	ALA	0	-0.042	-0.016	16.974	0.054	0.054	0.000	0.000	0.000	0.000
13	A	20	LEU	0	-0.002	0.000	17.705	0.051	0.051	0.000	0.000	0.000	0.000
14	A	21	SER	0	0.038	0.019	20.684	0.048	0.048	0.000	0.000	0.000	0.000
15	A	22	SER	0	-0.089	-0.037	22.518	0.032	0.032	0.000	0.000	0.000	0.000
16	A	23	PHE	0	-0.053	-0.009	21.624	0.015	0.015	0.000	0.000	0.000	0.000
17	A	24	ARG	1	0.801	0.872	24.956	0.303	0.303	0.000	0.000	0.000	0.000
18	A	25	GLU	-1	-0.840	-0.965	28.222	-0.206	-0.206	0.000	0.000	0.000	0.000
19	A	26	GLU	-1	-0.905	-0.973	31.123	-0.156	-0.156	0.000	0.000	0.000	0.000
20	A	27	SER	0	-0.003	0.014	32.905	0.012	0.012	0.000	0.000	0.000	0.000
21	A	28	ARG	1	0.837	0.936	29.078	0.179	0.179	0.000	0.000	0.000	0.000
22	A	29	PHE	0	-0.026	-0.019	25.526	0.003	0.003	0.000	0.000	0.000	0.000
23	A	30	CYS	0	-0.097	-0.008	28.400	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.783	-0.876	29.433	-0.136	-0.136	0.000	0.000	0.000	0.000
25	A	32	ALA	0	-0.055	-0.037	31.855	0.012	0.012	0.000	0.000	0.000	0.000
26	A	33	HIS	0	0.061	0.020	33.820	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.036	-0.013	32.644	0.006	0.006	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.013	-0.020	36.085	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	36	LEU	0	0.045	0.030	36.239	0.002	0.002	0.000	0.000	0.000	0.000
30	A	37	ASP	-1	-0.810	-0.897	40.296	-0.102	-0.102	0.000	0.000	0.000	0.000
31	A	38	GLY	0	-0.022	-0.010	43.491	0.005	0.005	0.000	0.000	0.000	0.000
32	A	39	GLU	-1	-0.964	-0.992	40.565	-0.118	-0.118	0.000	0.000	0.000	0.000
33	A	40	GLU	-1	-0.841	-0.922	39.153	-0.093	-0.093	0.000	0.000	0.000	0.000
34	A	41	ILE	0	-0.016	-0.011	33.370	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	42	PRO	0	0.041	0.041	33.080	0.002	0.002	0.000	0.000	0.000	0.000
36	A	43	VAL	0	-0.019	-0.012	29.623	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	44	GLN	0	0.007	-0.009	23.954	0.004	0.004	0.000	0.000	0.000	0.000
38	A	45	LYS	1	0.880	0.918	26.770	0.109	0.109	0.000	0.000	0.000	0.000
39	A	46	ASN	0	0.016	0.003	22.430	0.004	0.004	0.000	0.000	0.000	0.000
40	A	47	ILE	0	0.009	0.005	21.409	0.004	0.004	0.000	0.000	0.000	0.000
41	A	48	LEU	0	0.059	0.026	23.344	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	49	ALA	0	0.033	0.022	26.171	0.011	0.011	0.000	0.000	0.000	0.000
43	A	50	ALA	0	-0.111	-0.062	20.999	0.017	0.017	0.000	0.000	0.000	0.000
44	A	51	ALA	0	0.014	0.005	22.033	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.028	0.019	23.981	0.008	0.008	0.000	0.000	0.000	0.000
46	A	53	PRO	0	-0.027	-0.013	26.763	0.008	0.008	0.000	0.000	0.000	0.000
47	A	54	TYR	0	0.062	0.038	28.783	0.009	0.009	0.000	0.000	0.000	0.000
48	A	55	ILE	0	0.025	0.003	29.644	0.007	0.007	0.000	0.000	0.000	0.000
49	A	56	ARG	1	0.845	0.918	23.943	0.114	0.114	0.000	0.000	0.000	0.000
50	A	57	THR	0	-0.015	-0.010	29.762	0.007	0.007	0.000	0.000	0.000	0.000
51	A	58	LYS	1	0.861	0.967	32.667	0.087	0.087	0.000	0.000	0.000	0.000
52	A	59	LEU	0	-0.027	-0.006	29.465	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	71	TYR	0	-0.009	-0.018	35.107	0.003	0.003	0.000	0.000	0.000	0.000
54	A	72	LYS	1	0.818	0.903	37.006	0.080	0.080	0.000	0.000	0.000	0.000
55	A	73	ILE	0	-0.046	-0.008	33.605	0.007	0.007	0.000	0.000	0.000	0.000
56	A	74	GLU	-1	-0.895	-0.951	36.947	-0.082	-0.082	0.000	0.000	0.000	0.000
57	A	75	LEU	0	-0.085	-0.047	34.074	0.003	0.003	0.000	0.000	0.000	0.000
58	A	76	GLU	-1	-0.942	-0.978	38.710	-0.063	-0.063	0.000	0.000	0.000	0.000
59	A	77	GLY	0	-0.009	0.006	41.180	0.000	0.000	0.000	0.000	0.000	0.000
60	A	78	ILE	0	0.017	-0.006	35.783	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	79	SER	0	0.033	0.027	39.573	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	80	VAL	0	0.017	-0.013	37.883	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	81	MET	0	-0.021	-0.012	36.841	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	82	VAL	0	0.058	0.026	34.683	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	83	MET	0	0.001	0.021	32.535	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	84	ARG	1	0.908	0.960	31.764	0.139	0.139	0.000	0.000	0.000	0.000
67	A	85	GLU	-1	-0.789	-0.873	30.424	-0.218	-0.218	0.000	0.000	0.000	0.000
68	A	86	ILE	0	0.008	-0.001	29.112	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	87	LEU	0	-0.030	-0.022	27.604	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	88	ASP	-1	-0.807	-0.881	26.263	-0.298	-0.298	0.000	0.000	0.000	0.000
71	A	89	TYR	0	-0.076	-0.039	23.567	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	90	ILE	0	-0.020	-0.017	22.885	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	91	PHE	0	-0.046	-0.035	21.186	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	92	SER	0	-0.067	-0.039	20.192	-0.055	-0.055	0.000	0.000	0.000	0.000
75	A	93	GLY	0	-0.027	0.000	19.890	-0.052	-0.052	0.000	0.000	0.000	0.000
76	A	94	GLN	0	-0.068	-0.047	21.066	0.034	0.034	0.000	0.000	0.000	0.000
77	A	95	ILE	0	0.036	0.022	24.010	0.002	0.002	0.000	0.000	0.000	0.000
78	A	96	ARG	1	0.809	0.897	27.595	0.203	0.203	0.000	0.000	0.000	0.000
79	A	97	LEU	0	0.029	0.019	30.718	0.010	0.010	0.000	0.000	0.000	0.000
80	A	98	ASN	0	-0.052	-0.023	32.936	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	99	GLU	-1	-0.847	-0.938	36.024	-0.090	-0.090	0.000	0.000	0.000	0.000
82	A	100	ASP	-1	-0.874	-0.932	39.298	-0.099	-0.099	0.000	0.000	0.000	0.000
83	A	101	THR	0	-0.047	-0.028	36.991	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	102	ILE	0	-0.006	0.008	34.833	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	103	GLN	0	-0.021	-0.027	36.329	0.001	0.001	0.000	0.000	0.000	0.000
86	A	104	ASP	-1	-0.882	-0.931	38.303	-0.098	-0.098	0.000	0.000	0.000	0.000
87	A	105	VAL	0	-0.023	-0.030	31.867	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	106	VAL	0	0.002	0.009	33.545	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	107	GLN	0	0.000	0.021	35.183	0.001	0.001	0.000	0.000	0.000	0.000
90	A	108	ALA	0	0.014	0.002	34.321	0.003	0.003	0.000	0.000	0.000	0.000
91	A	109	ALA	0	-0.005	-0.001	30.942	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	110	ASP	-1	-0.900	-0.935	32.203	-0.073	-0.073	0.000	0.000	0.000	0.000
93	A	111	LEU	0	0.010	0.015	34.351	0.002	0.002	0.000	0.000	0.000	0.000
94	A	112	LEU	0	-0.041	-0.036	30.848	0.003	0.003	0.000	0.000	0.000	0.000
95	A	113	LEU	0	-0.036	-0.019	30.508	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	114	LEU	0	0.014	0.021	26.755	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	115	THR	0	0.016	-0.009	25.990	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	116	ASP	-1	-0.811	-0.875	22.818	-0.190	-0.190	0.000	0.000	0.000	0.000
99	A	117	LEU	0	0.068	0.025	24.589	0.000	0.000	0.000	0.000	0.000	0.000
100	A	118	LYS	1	0.875	0.918	26.913	0.091	0.091	0.000	0.000	0.000	0.000
101	A	119	THR	0	-0.033	-0.015	25.743	0.015	0.015	0.000	0.000	0.000	0.000
102	A	120	LEU	0	0.015	0.022	23.509	0.002	0.002	0.000	0.000	0.000	0.000
103	A	121	CYS	0	-0.056	-0.029	27.604	0.006	0.006	0.000	0.000	0.000	0.000
104	A	122	CYS	0	-0.048	-0.023	30.624	0.011	0.011	0.000	0.000	0.000	0.000
105	A	123	GLU	-1	-0.918	-0.952	25.720	-0.162	-0.162	0.000	0.000	0.000	0.000
106	A	124	PHE	0	-0.026	-0.030	30.424	0.004	0.004	0.000	0.000	0.000	0.000
107	A	125	LEU	0	0.021	-0.007	32.372	0.006	0.006	0.000	0.000	0.000	0.000
108	A	126	GLU	-1	-0.828	-0.905	32.554	-0.076	-0.076	0.000	0.000	0.000	0.000
109	A	127	GLY	0	-0.061	-0.018	34.079	0.005	0.005	0.000	0.000	0.000	0.000
110	A	128	CYS	0	-0.047	-0.024	35.288	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	129	ILE	0	-0.063	-0.023	38.062	0.005	0.005	0.000	0.000	0.000	0.000
112	A	130	ALA	0	0.031	0.025	40.513	0.000	0.000	0.000	0.000	0.000	0.000
113	A	131	ALA	0	-0.049	-0.025	43.728	0.003	0.003	0.000	0.000	0.000	0.000
114	A	132	GLU	-1	-0.820	-0.937	46.358	-0.059	-0.059	0.000	0.000	0.000	0.000
115	A	133	ASN	0	-0.039	0.000	42.040	0.004	0.004	0.000	0.000	0.000	0.000
116	A	134	CYS	0	-0.070	-0.031	43.116	0.000	0.000	0.000	0.000	0.000	0.000
117	A	135	ILE	0	0.027	-0.004	44.718	0.001	0.001	0.000	0.000	0.000	0.000
118	A	136	GLY	0	0.108	0.072	46.044	0.000	0.000	0.000	0.000	0.000	0.000
119	A	137	ILE	0	-0.021	-0.025	39.266	0.000	0.000	0.000	0.000	0.000	0.000
120	A	138	ARG	1	0.872	0.932	41.493	0.038	0.038	0.000	0.000	0.000	0.000
121	A	139	ASP	-1	-0.835	-0.914	43.593	-0.042	-0.042	0.000	0.000	0.000	0.000
122	A	140	PHE	0	0.001	-0.003	37.850	0.000	0.000	0.000	0.000	0.000	0.000
123	A	141	ALA	0	0.009	-0.001	39.124	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	142	LEU	0	-0.027	0.003	39.959	0.002	0.002	0.000	0.000	0.000	0.000
125	A	143	HIS	0	-0.035	-0.012	41.755	0.004	0.004	0.000	0.000	0.000	0.000
126	A	144	TYR	0	-0.026	-0.006	37.553	0.000	0.000	0.000	0.000	0.000	0.000
127	A	145	CYS	0	-0.044	-0.024	37.546	0.000	0.000	0.000	0.000	0.000	0.000
128	A	146	LEU	0	-0.019	-0.006	34.289	0.000	0.000	0.000	0.000	0.000	0.000
129	A	147	HIS	0	0.008	-0.014	35.218	0.003	0.003	0.000	0.000	0.000	0.000
130	A	148	HIS	0	-0.054	-0.045	32.876	0.009	0.009	0.000	0.000	0.000	0.000
131	A	149	VAL	0	0.057	0.039	34.399	0.001	0.001	0.000	0.000	0.000	0.000
132	A	150	HIS	0	-0.024	-0.019	36.566	0.004	0.004	0.000	0.000	0.000	0.000
133	A	151	TYR	0	-0.088	-0.038	37.568	0.004	0.004	0.000	0.000	0.000	0.000
134	A	152	LEU	0	0.047	0.027	34.607	0.002	0.002	0.000	0.000	0.000	0.000
135	A	153	ALA	0	0.016	0.014	38.945	0.001	0.001	0.000	0.000	0.000	0.000
136	A	154	THR	0	-0.036	-0.029	41.677	0.003	0.003	0.000	0.000	0.000	0.000
137	A	155	GLU	-1	-0.861	-0.925	40.205	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	156	TYR	0	-0.027	-0.002	41.745	0.002	0.002	0.000	0.000	0.000	0.000
139	A	157	LEU	0	0.067	0.012	43.923	0.002	0.002	0.000	0.000	0.000	0.000
140	A	158	GLU	-1	-0.895	-0.950	46.463	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	159	THR	0	-0.059	-0.035	44.820	0.001	0.001	0.000	0.000	0.000	0.000
142	A	160	HIS	1	0.825	0.904	43.965	0.044	0.044	0.000	0.000	0.000	0.000
143	A	161	PHE	0	0.041	0.042	48.778	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	162	ARG	1	0.832	0.911	50.508	0.029	0.029	0.000	0.000	0.000	0.000
145	A	163	ASP	-1	-0.877	-0.937	50.372	-0.040	-0.040	0.000	0.000	0.000	0.000
146	A	164	VAL	0	0.040	0.037	48.909	0.000	0.000	0.000	0.000	0.000	0.000
147	A	165	SER	0	-0.053	-0.044	51.671	0.001	0.001	0.000	0.000	0.000	0.000
148	A	166	SER	0	-0.134	-0.081	54.648	0.002	0.002	0.000	0.000	0.000	0.000
149	A	167	THR	0	-0.014	0.009	50.652	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	168	GLU	-1	-0.842	-0.939	53.667	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	169	GLU	-1	-0.856	-0.927	48.466	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	170	PHE	0	-0.035	-0.033	52.325	0.002	0.002	0.000	0.000	0.000	0.000
153	A	171	LEU	0	-0.016	-0.004	54.087	0.003	0.003	0.000	0.000	0.000	0.000
154	A	172	GLU	-1	-1.001	-0.968	54.867	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	173	LEU	0	0.032	0.021	52.873	0.000	0.000	0.000	0.000	0.000	0.000
156	A	174	SER	0	0.014	-0.006	55.907	0.001	0.001	0.000	0.000	0.000	0.000
157	A	175	PRO	0	0.046	0.017	57.570	0.000	0.000	0.000	0.000	0.000	0.000
158	A	176	GLN	0	0.003	-0.005	57.240	0.001	0.001	0.000	0.000	0.000	0.000
159	A	177	LYS	1	0.834	0.899	49.765	0.041	0.041	0.000	0.000	0.000	0.000
160	A	178	LEU	0	0.072	0.037	54.341	0.000	0.000	0.000	0.000	0.000	0.000
161	A	179	LYS	1	0.883	0.935	55.555	0.026	0.026	0.000	0.000	0.000	0.000
162	A	180	GLU	-1	-0.890	-0.935	50.289	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	181	VAL	0	-0.011	-0.004	51.085	0.000	0.000	0.000	0.000	0.000	0.000
164	A	182	ILE	0	-0.030	-0.020	52.881	0.000	0.000	0.000	0.000	0.000	0.000
165	A	183	SER	0	-0.066	-0.016	53.331	0.001	0.001	0.000	0.000	0.000	0.000
166	A	184	LEU	0	-0.002	0.014	48.251	0.002	0.002	0.000	0.000	0.000	0.000
167	A	185	GLU	-1	-1.018	-1.000	51.100	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	193	ARG	1	0.835	0.874	61.750	0.022	0.022	0.000	0.000	0.000	0.000
169	A	194	TYR	0	0.064	0.019	54.890	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	195	VAL	0	0.077	0.051	56.845	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	196	PHE	0	0.050	-0.006	59.197	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	197	GLU	-1	-0.853	-0.895	61.783	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	198	ALA	0	0.002	0.012	57.998	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	199	VAL	0	0.012	0.004	60.128	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	200	ILE	0	-0.026	-0.025	61.982	0.000	0.000	0.000	0.000	0.000	0.000
176	A	201	ARG	1	0.894	0.951	57.897	0.032	0.032	0.000	0.000	0.000	0.000
177	A	202	TRP	0	0.022	0.019	58.599	0.000	0.000	0.000	0.000	0.000	0.000
178	A	203	ILE	0	-0.070	-0.024	61.821	0.000	0.000	0.000	0.000	0.000	0.000
179	A	204	ALA	0	0.058	0.038	62.943	0.000	0.000	0.000	0.000	0.000	0.000
180	A	205	HIS	0	0.043	0.019	63.943	0.001	0.001	0.000	0.000	0.000	0.000
181	A	206	ASP	-1	-0.741	-0.827	67.580	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	207	THR	0	0.058	-0.009	69.615	0.001	0.001	0.000	0.000	0.000	0.000
183	A	208	GLU	-1	-1.028	-0.995	70.438	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	209	ILE	0	-0.068	-0.035	66.362	0.000	0.000	0.000	0.000	0.000	0.000
185	A	210	ARG	1	0.772	0.879	59.514	0.035	0.035	0.000	0.000	0.000	0.000
186	A	211	LYS	1	0.804	0.932	67.007	0.022	0.022	0.000	0.000	0.000	0.000
187	A	212	VAL	0	-0.020	-0.010	69.255	0.001	0.001	0.000	0.000	0.000	0.000
188	A	213	HIS	0	0.077	0.027	65.839	0.000	0.000	0.000	0.000	0.000	0.000
189	A	214	MET	0	-0.024	0.014	68.817	0.000	0.000	0.000	0.000	0.000	0.000
190	A	215	LYS	1	0.846	0.896	70.049	0.018	0.018	0.000	0.000	0.000	0.000
191	A	216	ASP	-1	-0.847	-0.941	67.943	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	217	VAL	0	-0.018	-0.004	65.960	0.001	0.001	0.000	0.000	0.000	0.000
193	A	218	MET	0	-0.020	-0.014	68.271	0.001	0.001	0.000	0.000	0.000	0.000
194	A	219	SER	0	-0.040	-0.005	71.120	0.001	0.001	0.000	0.000	0.000	0.000
195	A	220	ALA	0	0.040	0.016	66.425	0.001	0.001	0.000	0.000	0.000	0.000
196	A	221	LEU	0	-0.001	-0.009	67.315	0.001	0.001	0.000	0.000	0.000	0.000
197	A	222	TRP	0	-0.066	-0.020	69.364	0.001	0.001	0.000	0.000	0.000	0.000
198	A	223	VAL	0	0.043	0.009	68.498	0.001	0.001	0.000	0.000	0.000	0.000
199	A	224	SER	0	0.061	0.034	66.216	0.001	0.001	0.000	0.000	0.000	0.000
200	A	225	GLY	0	-0.108	-0.043	67.914	0.000	0.000	0.000	0.000	0.000	0.000
201	A	226	LEU	0	-0.113	-0.055	70.517	0.001	0.001	0.000	0.000	0.000	0.000
202	A	227	ASP	-1	-0.905	-0.938	66.966	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	228	SER	0	-0.018	-0.010	65.739	0.000	0.000	0.000	0.000	0.000	0.000
204	A	229	SER	0	0.014	0.000	67.886	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	230	TYR	0	-0.054	-0.043	68.014	0.000	0.000	0.000	0.000	0.000	0.000
206	A	231	LEU	0	0.044	0.029	65.422	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	232	ARG	1	0.904	0.940	68.719	0.011	0.011	0.000	0.000	0.000	0.000
208	A	233	GLU	-1	-0.850	-0.926	71.773	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	234	GLN	0	-0.011	-0.004	65.153	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	235	MET	0	-0.006	0.026	65.448	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	236	LEU	0	-0.065	-0.040	68.772	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	237	ASN	0	-0.070	-0.039	70.259	0.000	0.000	0.000	0.000	0.000	0.000
213	A	238	GLU	-1	-0.818	-0.901	65.554	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	239	PRO	0	-0.019	0.011	67.455	0.001	0.001	0.000	0.000	0.000	0.000
215	A	240	LEU	0	0.016	-0.007	65.699	0.000	0.000	0.000	0.000	0.000	0.000
216	A	241	VAL	0	0.001	-0.018	69.572	0.000	0.000	0.000	0.000	0.000	0.000
217	A	242	ARG	1	0.809	0.882	69.851	0.027	0.027	0.000	0.000	0.000	0.000
218	A	243	GLH	0	0.020	-0.038	68.313	0.000	0.000	0.000	0.000	0.000	0.000
219	A	244	ILE	0	-0.052	-0.034	70.823	0.001	0.001	0.000	0.000	0.000	0.000
220	A	245	VAL	0	-0.056	-0.030	73.780	0.001	0.001	0.000	0.000	0.000	0.000
221	A	246	LYN	0	-0.022	0.024	74.107	0.000	0.000	0.000	0.000	0.000	0.000
222	A	247	GLU	-1	-0.782	-0.855	73.747	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)