FMO DATABASE

FMODB ID: MV4GZ

Calculation Name: 4D28-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4D28

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LDI3

Base Structure: X-ray

Registration Date: 2023-09-19

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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3987654.053223
FMO2-HF: Nuclear repulsion	3876782.136811
FMO2-HF: Total energy	-110871.916412
FMO2-MP2: Total energy	-111199.13403

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:VAL)

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

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.
18.657	-47.938	108.516	-26.853	-15.066	-0.04

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.004

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	LYS	1	0.881	0.934	3.503	-0.894	1.393	0.004	-1.011	-1.280	0.003
4	A	11	TYR	0	0.015	0.005	2.224	-1.623	1.169	1.690	-1.661	-2.820	0.000
5	A	12	GLU	-1	-0.839	-0.904	1.660	21.892	-49.999	104.619	-23.580	-9.148	-0.043
6	A	13	VAL	0	-0.087	-0.049	2.255	1.054	1.076	2.205	-0.580	-1.647	0.000
7	A	14	GLY	0	0.067	0.036	4.551	0.300	0.381	-0.001	-0.011	-0.068	0.000
8	A	15	ARG	1	0.882	0.903	7.811	0.160	0.160	0.000	0.000	0.000	0.000
9	A	16	THR	0	-0.019	-0.035	10.606	0.018	0.018	0.000	0.000	0.000	0.000
10	A	17	ILE	0	-0.056	-0.004	12.513	0.030	0.030	0.000	0.000	0.000	0.000
11	A	18	GLY	0	0.107	0.070	15.274	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	19	GLU	-1	-0.874	-0.950	15.985	-0.210	-0.210	0.000	0.000	0.000	0.000
13	A	20	GLY	0	0.057	0.029	16.562	0.011	0.011	0.000	0.000	0.000	0.000
14	A	21	THR	0	-0.076	-0.049	15.710	0.004	0.004	0.000	0.000	0.000	0.000
15	A	22	PHE	0	-0.018	-0.011	15.005	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	23	ALA	0	0.018	0.015	15.263	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	24	LYS	1	0.877	0.930	11.734	0.202	0.202	0.000	0.000	0.000	0.000
18	A	25	VAL	0	0.049	0.029	11.685	-0.073	-0.073	0.000	0.000	0.000	0.000
19	A	26	LYS	1	0.890	0.961	6.027	0.537	0.537	0.000	0.000	0.000	0.000
20	A	27	PHE	0	0.043	0.041	10.008	-0.116	-0.116	0.000	0.000	0.000	0.000
21	A	28	ALA	0	-0.022	-0.018	6.004	-0.119	-0.119	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.922	0.974	6.858	0.864	0.864	0.000	0.000	0.000	0.000
23	A	30	ASN	0	-0.053	-0.049	5.704	-1.310	-1.310	0.000	0.000	0.000	0.000
24	A	31	THR	0	0.007	-0.001	4.156	0.278	0.392	-0.001	-0.010	-0.103	0.000
25	A	32	ASP	-1	-0.933	-0.951	6.782	-0.194	-0.194	0.000	0.000	0.000	0.000
26	A	33	THR	0	-0.071	-0.068	8.895	0.058	0.058	0.000	0.000	0.000	0.000
27	A	34	GLY	0	-0.011	-0.018	9.548	0.093	0.093	0.000	0.000	0.000	0.000
28	A	35	ASP	-1	-0.865	-0.868	10.578	-0.512	-0.512	0.000	0.000	0.000	0.000
29	A	36	ASN	0	-0.026	-0.039	9.770	-0.330	-0.330	0.000	0.000	0.000	0.000
30	A	37	VAL	0	-0.037	-0.016	8.633	0.081	0.081	0.000	0.000	0.000	0.000
31	A	38	ALA	0	0.051	0.033	10.227	-0.066	-0.066	0.000	0.000	0.000	0.000
32	A	39	ILE	0	-0.038	-0.033	5.308	-0.077	-0.077	0.000	0.000	0.000	0.000
33	A	40	LYS	1	0.826	0.918	9.370	0.456	0.456	0.000	0.000	0.000	0.000
34	A	41	ILE	0	-0.061	-0.026	6.388	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	42	MET	0	0.070	0.035	10.337	0.056	0.056	0.000	0.000	0.000	0.000
36	A	43	ALA	0	0.002	0.003	12.211	0.007	0.007	0.000	0.000	0.000	0.000
37	A	44	LYS	1	0.895	0.956	12.471	0.075	0.075	0.000	0.000	0.000	0.000
38	A	45	SER	0	-0.042	-0.045	14.841	0.000	0.000	0.000	0.000	0.000	0.000
39	A	46	THR	0	0.078	0.028	17.935	0.009	0.009	0.000	0.000	0.000	0.000
40	A	47	ILE	0	0.026	0.033	16.116	0.002	0.002	0.000	0.000	0.000	0.000
41	A	48	LEU	0	-0.019	-0.025	17.121	0.006	0.006	0.000	0.000	0.000	0.000
42	A	49	LYS	1	0.854	0.947	19.761	0.045	0.045	0.000	0.000	0.000	0.000
43	A	50	ASN	0	0.087	0.042	23.032	0.014	0.014	0.000	0.000	0.000	0.000
44	A	51	ARG	1	0.970	0.979	24.792	0.067	0.067	0.000	0.000	0.000	0.000
45	A	52	MET	0	0.013	0.011	25.441	0.003	0.003	0.000	0.000	0.000	0.000
46	A	53	VAL	0	0.018	0.033	20.791	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	54	ASP	-1	-0.828	-0.907	22.414	-0.127	-0.127	0.000	0.000	0.000	0.000
48	A	55	GLN	0	0.011	0.004	24.501	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	56	ILE	0	0.027	0.009	19.433	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	57	LYS	1	0.822	0.909	18.840	0.123	0.123	0.000	0.000	0.000	0.000
51	A	58	ARG	1	0.844	0.906	21.015	0.103	0.103	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.757	-0.860	23.254	-0.187	-0.187	0.000	0.000	0.000	0.000
53	A	60	ILE	0	0.008	0.004	16.522	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	61	SER	0	-0.003	-0.019	19.143	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	62	ILE	0	0.022	0.022	20.196	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	63	MET	0	-0.017	-0.012	19.546	0.004	0.004	0.000	0.000	0.000	0.000
57	A	64	LYS	1	0.778	0.886	15.448	0.365	0.365	0.000	0.000	0.000	0.000
58	A	65	ILE	0	-0.005	0.005	18.292	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	66	VAL	0	-0.021	0.017	21.502	0.023	0.023	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.775	0.858	19.963	0.264	0.264	0.000	0.000	0.000	0.000
61	A	68	HIS	0	0.070	0.025	23.483	0.016	0.016	0.000	0.000	0.000	0.000
62	A	69	PRO	0	0.010	0.003	24.321	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	70	ASN	0	-0.057	-0.047	25.919	0.006	0.006	0.000	0.000	0.000	0.000
64	A	71	ILE	0	-0.029	0.010	22.195	0.005	0.005	0.000	0.000	0.000	0.000
65	A	72	VAL	0	-0.011	0.006	17.751	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	73	ARG	1	0.882	0.936	16.662	0.473	0.473	0.000	0.000	0.000	0.000
67	A	74	LEU	0	0.016	0.026	13.912	-0.067	-0.067	0.000	0.000	0.000	0.000
68	A	75	TYR	0	-0.029	-0.007	12.245	0.030	0.030	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.813	-0.911	10.110	-1.044	-1.044	0.000	0.000	0.000	0.000
70	A	77	VAL	0	0.004	-0.006	11.189	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	78	LEU	0	0.032	0.024	5.309	0.037	0.037	0.000	0.000	0.000	0.000
72	A	79	ALA	0	0.030	0.023	8.274	0.129	0.129	0.000	0.000	0.000	0.000
73	A	80	SER	0	-0.019	-0.026	6.871	0.122	0.122	0.000	0.000	0.000	0.000
74	A	81	LYS	1	0.975	0.972	8.904	-0.226	-0.226	0.000	0.000	0.000	0.000
75	A	82	SER	0	0.010	0.003	10.134	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	83	LYS	1	0.893	0.946	7.785	-0.072	-0.072	0.000	0.000	0.000	0.000
77	A	84	ILE	0	0.021	0.022	9.564	0.015	0.015	0.000	0.000	0.000	0.000
78	A	85	TYR	0	-0.020	-0.022	5.646	0.074	0.074	0.000	0.000	0.000	0.000
79	A	86	ILE	0	0.045	0.032	8.872	-0.052	-0.052	0.000	0.000	0.000	0.000
80	A	87	VAL	0	0.009	0.021	7.809	-0.043	-0.043	0.000	0.000	0.000	0.000
81	A	88	LEU	0	0.011	-0.007	10.387	0.142	0.142	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.807	-0.904	12.989	-0.495	-0.495	0.000	0.000	0.000	0.000
83	A	90	PHE	0	-0.026	-0.011	13.832	0.014	0.014	0.000	0.000	0.000	0.000
84	A	91	VAL	0	-0.014	-0.009	15.952	0.029	0.029	0.000	0.000	0.000	0.000
85	A	92	THR	0	-0.013	-0.022	19.613	0.005	0.005	0.000	0.000	0.000	0.000
86	A	93	GLY	0	-0.023	-0.017	21.166	0.017	0.017	0.000	0.000	0.000	0.000
87	A	94	GLY	0	0.053	0.037	23.062	0.017	0.017	0.000	0.000	0.000	0.000
88	A	95	GLU	-1	-0.833	-0.927	24.064	-0.190	-0.190	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.031	-0.020	26.613	0.012	0.012	0.000	0.000	0.000	0.000
90	A	97	PHE	0	0.015	-0.031	29.700	0.010	0.010	0.000	0.000	0.000	0.000
91	A	98	ASP	-1	-0.790	-0.871	28.419	-0.149	-0.149	0.000	0.000	0.000	0.000
92	A	99	ARG	1	0.804	0.896	31.381	0.146	0.146	0.000	0.000	0.000	0.000
93	A	100	ILE	0	-0.043	-0.020	33.601	0.007	0.007	0.000	0.000	0.000	0.000
94	A	101	VAL	0	0.021	0.021	33.879	0.008	0.008	0.000	0.000	0.000	0.000
95	A	102	HIS	0	-0.095	-0.043	32.433	0.009	0.009	0.000	0.000	0.000	0.000
96	A	103	LYS	1	0.791	0.888	37.324	0.112	0.112	0.000	0.000	0.000	0.000
97	A	104	GLY	0	0.018	0.030	39.508	0.005	0.005	0.000	0.000	0.000	0.000
98	A	105	ARG	1	0.939	0.984	39.327	0.068	0.068	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.002	0.009	35.606	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	107	LYS	1	0.947	0.956	40.221	0.086	0.086	0.000	0.000	0.000	0.000
101	A	108	GLU	-1	-0.703	-0.836	41.725	-0.079	-0.079	0.000	0.000	0.000	0.000
102	A	109	ASP	-1	-0.787	-0.868	42.374	-0.086	-0.086	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.796	-0.890	37.493	-0.114	-0.114	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.021	-0.016	37.743	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	112	ARG	1	0.802	0.871	37.886	0.083	0.083	0.000	0.000	0.000	0.000
106	A	113	LYS	1	0.914	0.978	33.292	0.140	0.140	0.000	0.000	0.000	0.000
107	A	114	TYR	0	-0.009	-0.028	31.103	0.001	0.001	0.000	0.000	0.000	0.000
108	A	115	PHE	0	0.062	0.033	33.648	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	116	GLN	0	0.016	0.000	35.432	0.001	0.001	0.000	0.000	0.000	0.000
110	A	117	GLN	0	-0.047	-0.026	30.836	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	118	LEU	0	0.039	0.024	30.229	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	119	VAL	0	0.027	0.013	31.686	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	120	ASP	-1	-0.817	-0.891	32.269	-0.136	-0.136	0.000	0.000	0.000	0.000
114	A	121	ALA	0	-0.019	0.001	27.854	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	122	VAL	0	0.027	0.007	29.303	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	123	ALA	0	-0.011	-0.003	30.714	0.002	0.002	0.000	0.000	0.000	0.000
117	A	124	HIS	0	-0.056	-0.016	27.145	0.016	0.016	0.000	0.000	0.000	0.000
118	A	125	CYS	0	0.012	0.013	25.951	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	126	HIS	0	-0.057	-0.038	28.616	0.009	0.009	0.000	0.000	0.000	0.000
120	A	127	SER	0	-0.147	-0.076	31.649	0.006	0.006	0.000	0.000	0.000	0.000
121	A	128	LYS	1	0.835	0.909	26.959	0.190	0.190	0.000	0.000	0.000	0.000
122	A	129	GLY	0	0.021	0.020	29.205	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	130	VAL	0	-0.054	-0.022	24.843	0.002	0.002	0.000	0.000	0.000	0.000
124	A	131	TYR	0	-0.015	-0.025	28.246	0.004	0.004	0.000	0.000	0.000	0.000
125	A	132	HIS	0	-0.056	-0.041	24.609	0.005	0.005	0.000	0.000	0.000	0.000
126	A	133	ARG	1	0.776	0.851	26.973	0.148	0.148	0.000	0.000	0.000	0.000
127	A	134	ASP	-1	-0.846	-0.893	26.682	-0.152	-0.152	0.000	0.000	0.000	0.000
128	A	135	LEU	0	-0.026	-0.006	27.482	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.854	0.925	24.474	0.202	0.202	0.000	0.000	0.000	0.000
130	A	137	PRO	0	-0.006	-0.027	27.941	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	138	GLU	-1	-0.818	-0.908	24.127	-0.174	-0.174	0.000	0.000	0.000	0.000
132	A	139	ASN	0	-0.067	-0.043	22.521	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	140	LEU	0	-0.053	-0.016	24.268	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	141	LEU	0	0.035	0.015	20.721	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	142	LEU	0	-0.012	0.009	24.900	0.014	0.014	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.764	-0.873	23.377	-0.262	-0.262	0.000	0.000	0.000	0.000
137	A	144	THR	0	0.022	0.012	22.582	0.012	0.012	0.000	0.000	0.000	0.000
138	A	145	ASN	0	-0.115	-0.071	25.359	0.032	0.032	0.000	0.000	0.000	0.000
139	A	146	GLY	0	-0.005	0.020	27.692	0.017	0.017	0.000	0.000	0.000	0.000
140	A	147	ASN	0	-0.074	-0.041	27.693	0.025	0.025	0.000	0.000	0.000	0.000
141	A	148	LEU	0	-0.004	0.001	27.279	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	149	LYS	1	0.752	0.859	21.451	0.329	0.329	0.000	0.000	0.000	0.000
143	A	150	VAL	0	0.016	0.005	24.459	0.001	0.001	0.000	0.000	0.000	0.000
144	A	151	SER	0	0.005	0.011	19.857	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	152	ASP	-1	-0.810	-0.915	19.288	-0.288	-0.288	0.000	0.000	0.000	0.000
146	A	153	PHE	0	0.039	0.019	21.121	0.027	0.027	0.000	0.000	0.000	0.000
147	A	154	GLY	0	0.054	0.019	21.507	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	155	LEU	0	-0.082	-0.053	16.724	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	156	SER	0	0.048	0.028	20.954	0.006	0.006	0.000	0.000	0.000	0.000
150	A	157	ALA	0	0.004	0.002	23.402	0.011	0.011	0.000	0.000	0.000	0.000
151	A	158	LEU	0	-0.054	-0.034	16.721	0.004	0.004	0.000	0.000	0.000	0.000
152	A	159	PRO	0	-0.083	-0.042	19.427	0.014	0.014	0.000	0.000	0.000	0.000
153	A	160	GLN	0	-0.046	-0.031	21.364	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	161	GLU	-1	-0.800	-0.842	20.156	-0.270	-0.270	0.000	0.000	0.000	0.000
155	A	162	GLY	0	0.114	0.062	20.454	0.009	0.009	0.000	0.000	0.000	0.000
156	A	163	VAL	0	-0.141	-0.101	18.202	0.012	0.012	0.000	0.000	0.000	0.000
157	A	164	GLU	-1	-0.877	-0.933	20.281	-0.123	-0.123	0.000	0.000	0.000	0.000
158	A	165	LEU	0	-0.024	-0.021	23.499	0.006	0.006	0.000	0.000	0.000	0.000
159	A	166	LEU	0	-0.038	-0.016	26.521	0.005	0.005	0.000	0.000	0.000	0.000
160	A	167	ASN	0	-0.021	-0.016	30.218	0.001	0.001	0.000	0.000	0.000	0.000
161	A	168	ASP	-1	-0.929	-0.956	26.957	-0.099	-0.099	0.000	0.000	0.000	0.000
162	A	169	THR	0	0.009	0.005	28.897	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	170	CYS	0	-0.034	-0.027	28.347	0.004	0.004	0.000	0.000	0.000	0.000
164	A	171	GLY	0	0.051	0.037	29.486	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	172	THR	0	-0.020	-0.008	31.321	0.006	0.006	0.000	0.000	0.000	0.000
166	A	173	PRO	0	0.036	0.003	33.746	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	174	ASN	0	-0.034	-0.026	35.918	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	175	TYR	0	0.026	0.000	33.512	0.002	0.002	0.000	0.000	0.000	0.000
169	A	176	VAL	0	0.011	0.014	33.269	0.000	0.000	0.000	0.000	0.000	0.000
170	A	177	ALA	0	0.034	0.026	35.626	0.004	0.004	0.000	0.000	0.000	0.000
171	A	178	PRO	0	0.039	0.009	38.222	0.001	0.001	0.000	0.000	0.000	0.000
172	A	179	GLU	-1	-0.806	-0.911	39.082	-0.085	-0.085	0.000	0.000	0.000	0.000
173	A	180	VAL	0	-0.046	-0.022	34.254	0.002	0.002	0.000	0.000	0.000	0.000
174	A	181	LEU	0	-0.012	-0.003	37.554	0.002	0.002	0.000	0.000	0.000	0.000
175	A	182	SER	0	-0.081	-0.025	39.490	0.004	0.004	0.000	0.000	0.000	0.000
176	A	183	GLY	0	0.032	0.023	37.387	0.003	0.003	0.000	0.000	0.000	0.000
177	A	184	GLN	0	-0.102	-0.057	37.842	0.001	0.001	0.000	0.000	0.000	0.000
178	A	185	GLY	0	-0.015	-0.004	37.201	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	186	TYR	0	0.001	-0.001	32.655	0.001	0.001	0.000	0.000	0.000	0.000
180	A	187	ASP	-1	-0.850	-0.899	36.679	-0.097	-0.097	0.000	0.000	0.000	0.000
181	A	188	GLY	0	0.039	0.006	33.093	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	189	SER	0	-0.008	-0.029	34.013	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	190	ALA	0	-0.029	-0.003	35.173	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	191	ALA	0	0.114	0.051	34.507	0.001	0.001	0.000	0.000	0.000	0.000
185	A	192	ASP	-1	-0.754	-0.850	31.247	-0.151	-0.151	0.000	0.000	0.000	0.000
186	A	193	ILE	0	-0.058	-0.039	33.641	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	194	TRP	0	0.048	0.038	36.778	0.003	0.003	0.000	0.000	0.000	0.000
188	A	195	SER	0	0.025	0.019	33.168	0.001	0.001	0.000	0.000	0.000	0.000
189	A	196	CYS	0	-0.075	-0.035	33.898	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	197	GLY	0	0.020	0.009	35.511	0.001	0.001	0.000	0.000	0.000	0.000
191	A	198	VAL	0	0.000	0.001	36.797	0.003	0.003	0.000	0.000	0.000	0.000
192	A	199	ILE	0	-0.018	-0.017	31.660	0.001	0.001	0.000	0.000	0.000	0.000
193	A	200	LEU	0	-0.057	-0.028	35.680	0.001	0.001	0.000	0.000	0.000	0.000
194	A	201	PHE	0	0.021	0.001	38.295	0.003	0.003	0.000	0.000	0.000	0.000
195	A	202	VAL	0	0.021	0.011	36.719	0.003	0.003	0.000	0.000	0.000	0.000
196	A	203	ILE	0	-0.046	-0.018	34.322	0.002	0.002	0.000	0.000	0.000	0.000
197	A	204	LEU	0	-0.016	-0.006	38.206	0.003	0.003	0.000	0.000	0.000	0.000
198	A	205	ALA	0	-0.048	-0.026	41.822	0.004	0.004	0.000	0.000	0.000	0.000
199	A	206	GLY	0	-0.012	-0.003	40.074	0.003	0.003	0.000	0.000	0.000	0.000
200	A	207	TYR	0	-0.028	-0.024	40.468	0.002	0.002	0.000	0.000	0.000	0.000
201	A	208	LEU	0	0.037	0.018	36.629	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	209	PRO	0	-0.026	-0.002	40.216	0.004	0.004	0.000	0.000	0.000	0.000
203	A	210	PHE	0	0.037	0.016	41.040	0.004	0.004	0.000	0.000	0.000	0.000
204	A	211	SER	0	-0.019	-0.015	42.347	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	212	GLU	-1	-0.898	-0.973	39.233	-0.074	-0.074	0.000	0.000	0.000	0.000
206	A	213	THR	0	0.036	0.033	41.525	0.001	0.001	0.000	0.000	0.000	0.000
207	A	214	ASP	-1	-0.948	-0.981	43.926	-0.050	-0.050	0.000	0.000	0.000	0.000
208	A	215	LEU	0	0.120	0.047	39.488	0.001	0.001	0.000	0.000	0.000	0.000
209	A	216	PRO	0	-0.030	-0.001	43.523	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	217	GLY	0	-0.003	-0.012	45.950	0.000	0.000	0.000	0.000	0.000	0.000
211	A	218	LEU	0	-0.021	0.004	40.025	0.000	0.000	0.000	0.000	0.000	0.000
212	A	219	TYR	0	0.039	-0.005	38.664	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	220	ARG	1	0.914	0.983	44.100	0.049	0.049	0.000	0.000	0.000	0.000
214	A	221	LYS	1	0.860	0.914	46.268	0.056	0.056	0.000	0.000	0.000	0.000
215	A	222	ILE	0	0.019	0.027	40.235	0.000	0.000	0.000	0.000	0.000	0.000
216	A	223	ASN	0	-0.062	-0.053	43.922	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	224	ALA	0	-0.058	-0.020	45.974	0.001	0.001	0.000	0.000	0.000	0.000
218	A	225	ALA	0	-0.004	-0.001	45.906	0.000	0.000	0.000	0.000	0.000	0.000
219	A	226	GLU	-1	-0.893	-0.916	46.863	-0.054	-0.054	0.000	0.000	0.000	0.000
220	A	227	PHE	0	-0.008	-0.027	46.091	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	228	ASP	-1	-0.895	-0.933	48.157	-0.054	-0.054	0.000	0.000	0.000	0.000
222	A	229	CYS	0	-0.096	-0.040	48.098	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	230	PRO	0	0.057	0.033	46.865	0.003	0.003	0.000	0.000	0.000	0.000
224	A	231	PRO	0	-0.008	-0.010	50.039	0.000	0.000	0.000	0.000	0.000	0.000
225	A	232	TRP	0	-0.048	-0.038	45.915	0.002	0.002	0.000	0.000	0.000	0.000
226	A	233	PHE	0	-0.009	0.014	44.135	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	234	SER	0	0.039	0.017	48.941	0.003	0.003	0.000	0.000	0.000	0.000
228	A	235	ALA	0	0.008	-0.017	50.396	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	236	GLU	-1	-0.856	-0.943	49.474	-0.065	-0.065	0.000	0.000	0.000	0.000
230	A	237	VAL	0	0.005	0.020	44.839	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	238	LYS	1	0.884	0.932	46.607	0.058	0.058	0.000	0.000	0.000	0.000
232	A	239	PHE	0	0.017	0.021	48.430	0.000	0.000	0.000	0.000	0.000	0.000
233	A	240	LEU	0	-0.012	-0.001	42.437	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	241	ILE	0	0.019	-0.008	42.935	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	242	HIS	0	-0.003	-0.012	44.826	0.000	0.000	0.000	0.000	0.000	0.000
236	A	243	ARG	1	0.918	0.975	46.415	0.068	0.068	0.000	0.000	0.000	0.000
237	A	244	ILE	0	-0.025	-0.024	39.987	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	245	LEU	0	-0.076	-0.026	40.687	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	246	ASP	-1	-0.745	-0.833	44.029	-0.061	-0.061	0.000	0.000	0.000	0.000
240	A	247	PRO	0	0.041	0.013	44.277	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	248	ASN	0	-0.043	-0.035	45.063	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	249	PRO	0	0.053	0.037	41.850	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	250	LYS	1	0.892	0.930	43.614	0.058	0.058	0.000	0.000	0.000	0.000
244	A	251	THR	0	-0.120	-0.090	46.110	0.002	0.002	0.000	0.000	0.000	0.000
245	A	252	ARG	0	-0.049	-0.001	40.078	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	253	ILE	0	-0.105	-0.030	42.540	0.000	0.000	0.000	0.000	0.000	0.000
247	A	254	GLN	0	0.062	0.020	40.812	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	255	ILE	0	0.082	0.023	35.579	0.003	0.003	0.000	0.000	0.000	0.000
249	A	256	GLN	0	0.022	0.018	39.137	0.004	0.004	0.000	0.000	0.000	0.000
250	A	257	GLY	0	0.019	0.004	41.752	0.002	0.002	0.000	0.000	0.000	0.000
251	A	258	ILE	0	0.047	0.017	37.964	0.003	0.003	0.000	0.000	0.000	0.000
252	A	259	LYS	1	0.844	0.916	35.614	0.124	0.124	0.000	0.000	0.000	0.000
253	A	260	LYS	1	0.852	0.915	41.719	0.076	0.076	0.000	0.000	0.000	0.000
254	A	261	ASP	-1	-0.792	-0.901	44.618	-0.073	-0.073	0.000	0.000	0.000	0.000
255	A	262	PRO	0	-0.018	-0.015	45.733	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	263	TRP	0	-0.014	-0.012	41.099	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	264	PHE	0	0.000	0.001	37.732	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	265	ARG	1	0.887	0.952	42.595	0.068	0.068	0.000	0.000	0.000	0.000
259	A	266	LYS	1	0.844	0.937	44.521	0.073	0.073	0.000	0.000	0.000	0.000
260	A	267	ASN	0	-0.034	-0.027	43.236	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	268	TYR	0	-0.041	-0.023	36.504	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	269	VAL	0	-0.016	-0.022	38.401	0.005	0.005	0.000	0.000	0.000	0.000
263	A	270	PRO	0	-0.044	0.003	37.129	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	271	ILE	0	0.054	0.033	30.691	0.000	0.000	0.000	0.000	0.000	0.000
265	A	272	ARG	1	0.886	0.928	32.731	0.133	0.133	0.000	0.000	0.000	0.000
266	A	273	ALA	0	0.021	0.012	27.462	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	274	ARG	1	0.921	0.956	27.821	0.153	0.153	0.000	0.000	0.000	0.000
268	A	275	GLU	-1	-0.774	-0.874	25.173	-0.233	-0.233	0.000	0.000	0.000	0.000
269	A	276	GLU	-1	-0.879	-0.914	22.560	-0.242	-0.242	0.000	0.000	0.000	0.000
270	A	277	GLU	-1	-0.918	-0.967	26.745	-0.145	-0.145	0.000	0.000	0.000	0.000
271	A	278	GLU	-1	-0.957	-0.990	25.574	-0.175	-0.175	0.000	0.000	0.000	0.000
272	A	279	VAL	0	0.019	0.015	21.522	0.015	0.015	0.000	0.000	0.000	0.000
273	A	280	ASN	0	-0.021	-0.012	22.563	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	281	LEU	0	0.082	0.008	23.169	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	282	ASP	-1	-0.974	-0.949	22.785	-0.117	-0.117	0.000	0.000	0.000	0.000
276	A	283	ASP	-1	-0.761	-0.871	17.805	-0.295	-0.295	0.000	0.000	0.000	0.000
277	A	284	ILE	0	0.128	0.053	18.966	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	285	ARG	1	0.783	0.885	19.995	0.094	0.094	0.000	0.000	0.000	0.000
279	A	286	ALA	0	0.065	0.041	18.246	0.007	0.007	0.000	0.000	0.000	0.000
280	A	287	VAL	0	-0.032	0.013	15.178	-0.017	-0.017	0.000	0.000	0.000	0.000
281	A	288	PHE	0	-0.024	-0.025	14.033	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	289	ASP	-1	-0.949	-0.975	13.931	-0.050	-0.050	0.000	0.000	0.000	0.000

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