FMO DATABASE

FMODB ID: GYNJ1

Calculation Name: 3MSY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MSY

Chain ID: A

ChEMBL ID:

UniProt ID: A4AFX2

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptH
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	354
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5841747.83377
FMO2-HF: Nuclear repulsion	5701878.949553
FMO2-HF: Total energy	-139868.884217
FMO2-MP2: Total energy	-140273.430805

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:28:ILE)

Summations of interaction energy for fragment #1(A:28: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.
-19.145	-7.576	16.747	-9.982	-18.333	-0.043

Interaction energy analysis for fragmet #1(A:28:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.012

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	30	MET	0	0.042	0.039	3.719	-1.564	0.836	-0.009	-1.174	-1.216	0.006
4	A	31	VAL	0	-0.071	-0.024	5.708	0.378	0.378	0.000	0.000	0.000	0.000
5	A	32	ALA	0	0.000	-0.021	8.035	0.238	0.238	0.000	0.000	0.000	0.000
6	A	33	PRO	0	-0.023	0.024	9.337	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	34	LEU	0	-0.013	-0.020	11.409	0.044	0.044	0.000	0.000	0.000	0.000
8	A	35	ALA	0	0.042	0.019	13.860	0.011	0.011	0.000	0.000	0.000	0.000
9	A	36	ARG	1	0.921	0.964	16.479	0.080	0.080	0.000	0.000	0.000	0.000
10	A	37	GLU	-1	-0.848	-0.907	18.972	-0.107	-0.107	0.000	0.000	0.000	0.000
11	A	38	PHE	0	-0.034	-0.012	20.726	0.004	0.004	0.000	0.000	0.000	0.000
12	A	39	ARG	1	0.943	0.957	24.738	0.063	0.063	0.000	0.000	0.000	0.000
13	A	40	GLY	0	0.021	0.037	27.922	0.003	0.003	0.000	0.000	0.000	0.000
14	A	41	SER	0	-0.061	-0.049	29.889	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	42	HIS	0	0.014	0.010	32.247	0.002	0.002	0.000	0.000	0.000	0.000
16	A	43	TYR	0	-0.031	-0.023	35.470	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	44	HIS	0	-0.012	-0.025	37.891	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	45	MET	0	-0.009	0.019	35.427	0.000	0.000	0.000	0.000	0.000	0.000
19	A	46	THR	0	-0.060	-0.029	34.881	0.000	0.000	0.000	0.000	0.000	0.000
20	A	47	HIS	0	-0.030	-0.030	31.414	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	48	ARG	1	0.793	0.919	23.378	0.005	0.005	0.000	0.000	0.000	0.000
22	A	49	ALA	0	-0.026	-0.027	26.111	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	50	THR	0	0.005	0.015	20.523	0.002	0.002	0.000	0.000	0.000	0.000
24	A	51	ILE	0	0.046	0.014	17.171	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	52	VAL	0	-0.015	-0.013	15.142	0.011	0.011	0.000	0.000	0.000	0.000
26	A	53	THR	0	-0.017	-0.017	11.341	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	54	ARG	1	0.872	0.930	10.274	0.079	0.079	0.000	0.000	0.000	0.000
28	A	55	VAL	0	0.010	0.001	5.000	-0.115	-0.115	0.000	0.000	0.000	0.000
29	A	56	HIS	0	-0.014	0.005	5.904	0.206	0.206	0.000	0.000	0.000	0.000
30	A	57	THR	0	0.000	-0.018	1.943	-0.557	-1.541	6.174	-1.888	-3.301	-0.005
31	A	58	ASP	-1	-0.842	-0.948	2.407	-7.692	-3.975	2.922	-3.091	-3.548	-0.036
32	A	59	ALA	0	-0.026	0.006	2.687	0.113	0.745	0.688	-0.325	-0.996	0.001
33	A	60	GLY	0	-0.012	-0.016	4.152	-0.179	-0.157	0.000	-0.006	-0.016	0.000
34	A	61	ILE	0	-0.057	-0.012	2.397	-1.052	-0.050	0.687	-0.308	-1.381	0.002
35	A	62	ILE	0	0.002	-0.004	5.258	-0.387	-0.347	-0.001	-0.002	-0.037	0.000
36	A	63	GLY	0	-0.035	-0.004	5.847	0.177	0.177	0.000	0.000	0.000	0.000
37	A	64	GLU	-1	-0.905	-0.966	6.741	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	65	ALA	0	0.015	-0.001	10.499	0.063	0.063	0.000	0.000	0.000	0.000
39	A	66	TYR	0	0.018	0.027	13.418	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	67	THR	0	-0.067	-0.027	16.229	0.017	0.017	0.000	0.000	0.000	0.000
41	A	68	GLY	0	0.054	0.019	18.287	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	69	ASP	-1	-0.824	-0.922	21.812	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	70	GLU	-1	-0.866	-0.906	23.678	-0.069	-0.069	0.000	0.000	0.000	0.000
44	A	71	HIS	0	-0.019	-0.031	25.806	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	72	GLU	-1	-0.933	-0.982	28.450	-0.062	-0.062	0.000	0.000	0.000	0.000
46	A	73	THR	0	0.018	0.011	27.129	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	74	MET	0	-0.024	0.016	23.268	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	75	PHE	0	0.039	-0.018	23.661	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	76	ASP	-1	-0.907	-0.942	24.854	-0.138	-0.138	0.000	0.000	0.000	0.000
50	A	77	ILE	0	-0.017	-0.008	19.374	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	78	ASP	-1	-0.873	-0.950	19.582	-0.220	-0.220	0.000	0.000	0.000	0.000
52	A	79	ARG	1	0.897	0.956	19.807	0.130	0.130	0.000	0.000	0.000	0.000
53	A	80	ILE	0	-0.028	-0.005	19.874	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	81	ILE	0	0.002	0.003	14.895	-0.042	-0.042	0.000	0.000	0.000	0.000
55	A	82	HIS	0	-0.034	-0.021	15.463	-0.103	-0.103	0.000	0.000	0.000	0.000
56	A	83	GLU	-1	-0.958	-0.988	17.942	-0.265	-0.265	0.000	0.000	0.000	0.000
57	A	84	GLU	-1	-0.873	-0.935	19.550	-0.256	-0.256	0.000	0.000	0.000	0.000
58	A	85	LEU	0	-0.018	-0.003	14.572	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	86	ALA	0	0.022	0.035	13.367	-0.102	-0.102	0.000	0.000	0.000	0.000
60	A	87	PRO	0	-0.037	-0.020	13.186	-0.149	-0.149	0.000	0.000	0.000	0.000
61	A	88	THR	0	-0.111	-0.056	13.775	-0.056	-0.056	0.000	0.000	0.000	0.000
62	A	89	LEU	0	0.008	-0.006	8.655	-0.123	-0.123	0.000	0.000	0.000	0.000
63	A	90	ILE	0	-0.019	-0.009	8.763	-0.426	-0.426	0.000	0.000	0.000	0.000
64	A	91	GLY	0	-0.018	-0.014	8.429	0.168	0.168	0.000	0.000	0.000	0.000
65	A	92	GLN	0	-0.083	-0.036	7.494	0.078	0.078	0.000	0.000	0.000	0.000
66	A	93	ASP	-1	-0.867	-0.938	2.638	-8.745	-7.116	0.794	-1.031	-1.392	-0.011
67	A	94	ALA	0	0.027	-0.011	2.098	0.964	0.785	3.741	-1.266	-2.296	-0.001
68	A	95	MET	0	-0.026	0.007	2.974	1.274	2.404	0.046	-0.078	-1.098	0.000
69	A	96	ALA	0	-0.046	-0.013	4.554	0.516	0.617	-0.001	-0.012	-0.088	0.000
70	A	97	ILE	0	0.046	0.015	7.162	-0.096	-0.096	0.000	0.000	0.000	0.000
71	A	98	GLU	-1	-0.874	-0.945	9.212	-0.195	-0.195	0.000	0.000	0.000	0.000
72	A	99	ARG	1	0.922	0.964	8.926	1.044	1.044	0.000	0.000	0.000	0.000
73	A	100	LEU	0	-0.002	0.014	6.388	0.036	0.036	0.000	0.000	0.000	0.000
74	A	101	TRP	0	-0.017	-0.022	10.969	0.070	0.070	0.000	0.000	0.000	0.000
75	A	102	ASP	-1	-0.956	-0.982	13.302	-0.263	-0.263	0.000	0.000	0.000	0.000
76	A	103	SER	0	-0.075	-0.019	13.724	0.020	0.020	0.000	0.000	0.000	0.000
77	A	104	GLY	0	0.058	0.013	14.812	0.031	0.031	0.000	0.000	0.000	0.000
78	A	105	TYR	0	0.061	0.029	16.012	0.054	0.054	0.000	0.000	0.000	0.000
79	A	106	LYS	1	0.957	0.991	18.775	0.352	0.352	0.000	0.000	0.000	0.000
80	A	107	VAL	0	0.020	0.041	18.938	0.024	0.024	0.000	0.000	0.000	0.000
81	A	108	THR	0	-0.072	-0.053	21.347	0.029	0.029	0.000	0.000	0.000	0.000
82	A	109	PHE	0	-0.080	-0.058	23.426	0.015	0.015	0.000	0.000	0.000	0.000
83	A	110	ASP	-1	-0.904	-0.942	26.007	-0.145	-0.145	0.000	0.000	0.000	0.000
84	A	111	ILE	0	-0.027	-0.028	27.979	0.009	0.009	0.000	0.000	0.000	0.000
85	A	112	LEU	0	-0.073	-0.031	31.320	0.010	0.010	0.000	0.000	0.000	0.000
86	A	113	ARG	1	0.827	0.926	23.645	0.189	0.189	0.000	0.000	0.000	0.000
87	A	114	ASP	-1	-0.820	-0.892	28.972	-0.086	-0.086	0.000	0.000	0.000	0.000
88	A	115	ARG	1	0.942	0.957	26.219	0.104	0.104	0.000	0.000	0.000	0.000
89	A	116	ARG	1	0.873	0.927	25.211	0.050	0.050	0.000	0.000	0.000	0.000
90	A	117	LEU	0	0.027	0.033	23.721	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	118	GLY	0	0.040	0.015	21.516	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	119	LEU	0	-0.049	-0.020	20.022	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	120	VAL	0	0.057	0.033	19.567	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	121	ALA	0	-0.004	-0.003	18.108	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	122	LEU	0	-0.048	-0.033	14.808	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	123	ALA	0	-0.013	0.005	14.581	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	124	ALA	0	0.025	0.017	14.201	0.023	0.023	0.000	0.000	0.000	0.000
98	A	125	VAL	0	0.021	0.010	10.425	0.010	0.010	0.000	0.000	0.000	0.000
99	A	126	ASN	0	-0.009	-0.022	9.825	0.049	0.049	0.000	0.000	0.000	0.000
100	A	127	THR	0	0.021	-0.012	10.028	0.077	0.077	0.000	0.000	0.000	0.000
101	A	128	ALA	0	-0.015	0.004	8.820	0.096	0.096	0.000	0.000	0.000	0.000
102	A	129	ILE	0	0.011	-0.004	5.199	0.137	0.137	0.000	0.000	0.000	0.000
103	A	130	TRP	0	0.001	-0.004	5.087	0.320	0.379	-0.001	0.000	-0.058	0.000
104	A	131	ASP	-1	-0.729	-0.859	6.798	0.735	0.735	0.000	0.000	0.000	0.000
105	A	132	ALA	0	0.019	0.010	2.681	-0.224	0.120	0.311	-0.145	-0.509	0.000
106	A	133	VAL	0	-0.009	-0.007	2.618	-0.347	0.856	0.424	-0.497	-1.131	0.000
107	A	134	GLY	0	0.041	0.016	3.396	0.206	0.095	0.018	0.218	-0.125	0.000
108	A	135	LYS	1	0.871	0.927	5.538	-0.541	-0.541	0.000	0.000	0.000	0.000
109	A	136	ALA	0	-0.032	-0.023	2.314	-0.714	-0.287	0.955	-0.357	-1.025	0.001
110	A	137	LEU	0	-0.049	-0.021	4.456	-0.204	-0.067	-0.001	-0.020	-0.116	0.000
111	A	138	LYS	1	0.853	0.932	7.645	-1.591	-1.591	0.000	0.000	0.000	0.000
112	A	139	MET	0	0.006	-0.001	9.375	-0.199	-0.199	0.000	0.000	0.000	0.000
113	A	140	PRO	0	-0.018	0.025	10.305	0.049	0.049	0.000	0.000	0.000	0.000
114	A	141	LEU	0	0.050	0.005	9.144	0.008	0.008	0.000	0.000	0.000	0.000
115	A	142	TRP	0	-0.015	0.005	12.449	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	143	LYS	1	0.946	0.962	15.003	-0.423	-0.423	0.000	0.000	0.000	0.000
117	A	144	LEU	0	-0.066	-0.027	8.308	0.000	0.000	0.000	0.000	0.000	0.000
118	A	145	TRP	0	-0.004	-0.023	11.153	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	146	GLY	0	-0.001	-0.001	14.716	-0.046	-0.046	0.000	0.000	0.000	0.000
120	A	147	GLY	0	-0.039	-0.012	17.721	0.003	0.003	0.000	0.000	0.000	0.000
121	A	148	TYR	0	-0.098	-0.003	18.999	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	149	ARG	1	0.908	0.961	22.039	-0.127	-0.127	0.000	0.000	0.000	0.000
123	A	150	ASN	0	0.020	0.008	21.159	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	151	GLU	-1	-0.926	-0.958	22.168	0.135	0.135	0.000	0.000	0.000	0.000
125	A	152	LEU	0	-0.038	-0.030	23.132	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	153	PRO	0	0.037	0.032	26.822	0.002	0.002	0.000	0.000	0.000	0.000
127	A	154	MET	0	0.003	0.006	24.622	0.002	0.002	0.000	0.000	0.000	0.000
128	A	155	ILE	0	-0.027	0.009	29.151	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	156	ALA	0	0.051	0.010	30.482	0.001	0.001	0.000	0.000	0.000	0.000
130	A	157	ILE	0	-0.041	-0.010	29.730	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	158	GLY	0	0.017	-0.012	33.671	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	159	GLY	0	0.004	0.002	37.122	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	160	TYR	0	-0.034	-0.017	33.872	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	161	TYR	0	-0.025	-0.055	40.685	0.001	0.001	0.000	0.000	0.000	0.000
135	A	162	GLY	0	-0.014	-0.012	43.542	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	163	GLU	-1	-0.961	-0.976	44.332	0.010	0.010	0.000	0.000	0.000	0.000
137	A	164	PRO	0	-0.051	-0.016	40.403	0.000	0.000	0.000	0.000	0.000	0.000
138	A	165	LEU	0	-0.015	-0.007	37.086	0.000	0.000	0.000	0.000	0.000	0.000
139	A	166	GLY	0	0.011	0.016	41.673	0.002	0.002	0.000	0.000	0.000	0.000
140	A	167	SER	0	-0.017	-0.007	45.096	0.000	0.000	0.000	0.000	0.000	0.000
141	A	168	ILE	0	0.042	0.013	44.593	0.002	0.002	0.000	0.000	0.000	0.000
142	A	169	ALA	0	-0.002	-0.015	44.556	0.002	0.002	0.000	0.000	0.000	0.000
143	A	170	ASP	-1	-0.842	-0.913	45.604	0.024	0.024	0.000	0.000	0.000	0.000
144	A	171	GLU	-1	-0.759	-0.853	39.222	0.023	0.023	0.000	0.000	0.000	0.000
145	A	172	MET	0	-0.031	-0.024	40.505	0.003	0.003	0.000	0.000	0.000	0.000
146	A	173	HIS	0	0.012	0.009	40.977	0.003	0.003	0.000	0.000	0.000	0.000
147	A	174	ASN	0	0.002	0.012	38.419	0.001	0.001	0.000	0.000	0.000	0.000
148	A	175	TYR	0	-0.044	-0.074	35.561	0.004	0.004	0.000	0.000	0.000	0.000
149	A	176	GLN	0	0.003	0.003	36.859	0.003	0.003	0.000	0.000	0.000	0.000
150	A	177	GLU	-1	-0.980	-0.989	38.576	0.044	0.044	0.000	0.000	0.000	0.000
151	A	178	LEU	0	-0.136	-0.063	34.193	0.004	0.004	0.000	0.000	0.000	0.000
152	A	179	GLY	0	-0.008	0.006	33.883	0.006	0.006	0.000	0.000	0.000	0.000
153	A	180	LEU	0	-0.039	-0.026	30.882	0.006	0.006	0.000	0.000	0.000	0.000
154	A	181	ALA	0	0.013	-0.009	32.728	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	182	GLY	0	0.015	-0.013	34.452	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	183	VAL	0	-0.038	-0.024	35.119	0.001	0.001	0.000	0.000	0.000	0.000
157	A	184	LYS	1	0.751	0.857	30.237	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	185	PHE	0	0.024	-0.002	35.678	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	186	LYS	1	0.842	0.933	33.880	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	187	VAL	0	-0.018	-0.033	39.670	0.001	0.001	0.000	0.000	0.000	0.000
161	A	188	GLY	0	-0.015	-0.029	41.841	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	189	GLY	0	-0.010	0.008	43.482	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	190	LEU	0	-0.071	-0.022	45.730	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	191	SER	0	-0.038	-0.028	49.037	0.000	0.000	0.000	0.000	0.000	0.000
165	A	192	ALA	0	0.052	0.009	49.534	0.001	0.001	0.000	0.000	0.000	0.000
166	A	193	ALA	0	-0.042	-0.031	50.561	0.002	0.002	0.000	0.000	0.000	0.000
167	A	194	GLU	-1	-0.825	-0.900	51.011	0.003	0.003	0.000	0.000	0.000	0.000
168	A	195	ASP	-1	-0.694	-0.798	46.178	0.005	0.005	0.000	0.000	0.000	0.000
169	A	196	ALA	0	0.035	0.024	47.515	0.002	0.002	0.000	0.000	0.000	0.000
170	A	197	ALA	0	-0.015	0.021	49.268	0.002	0.002	0.000	0.000	0.000	0.000
171	A	198	ARG	1	0.826	0.923	43.086	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	199	ILE	0	0.014	0.000	44.035	0.002	0.002	0.000	0.000	0.000	0.000
173	A	200	THR	0	-0.012	-0.041	46.067	0.002	0.002	0.000	0.000	0.000	0.000
174	A	201	ALA	0	-0.032	-0.003	48.218	0.002	0.002	0.000	0.000	0.000	0.000
175	A	202	ALA	0	0.028	0.008	43.422	0.001	0.001	0.000	0.000	0.000	0.000
176	A	203	ARG	1	0.814	0.875	41.725	-0.032	-0.032	0.000	0.000	0.000	0.000
177	A	204	GLU	-1	-0.938	-0.975	46.296	0.025	0.025	0.000	0.000	0.000	0.000
178	A	205	ALA	0	-0.125	-0.040	46.294	0.001	0.001	0.000	0.000	0.000	0.000
179	A	206	ALA	0	-0.005	-0.010	42.480	0.001	0.001	0.000	0.000	0.000	0.000
180	A	207	GLY	0	0.020	0.029	44.349	0.003	0.003	0.000	0.000	0.000	0.000
181	A	208	ASP	-1	-0.905	-0.959	45.057	0.033	0.033	0.000	0.000	0.000	0.000
182	A	209	ASP	-1	-1.024	-1.005	41.044	0.049	0.049	0.000	0.000	0.000	0.000
183	A	210	PHE	0	0.023	0.020	37.817	0.001	0.001	0.000	0.000	0.000	0.000
184	A	211	ILE	0	-0.041	-0.020	33.969	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	212	ILE	0	0.038	0.028	37.738	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	213	CYS	0	-0.068	-0.017	33.731	0.000	0.000	0.000	0.000	0.000	0.000
187	A	214	ILE	0	-0.001	0.010	37.295	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	215	ASP	-1	-0.769	-0.900	34.814	0.005	0.005	0.000	0.000	0.000	0.000
189	A	216	ALA	0	-0.009	0.006	37.662	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	217	ASN	0	-0.024	-0.009	34.967	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	218	GLN	0	-0.009	-0.021	35.961	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	219	GLY	0	0.012	0.020	39.238	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	220	TYR	0	-0.035	-0.022	42.493	0.000	0.000	0.000	0.000	0.000	0.000
194	A	221	LYS	1	0.910	0.960	44.722	0.011	0.011	0.000	0.000	0.000	0.000
195	A	222	PRO	0	0.077	0.026	45.650	0.002	0.002	0.000	0.000	0.000	0.000
196	A	223	ALA	0	-0.001	-0.011	47.140	0.002	0.002	0.000	0.000	0.000	0.000
197	A	224	VAL	0	-0.002	0.004	48.211	0.001	0.001	0.000	0.000	0.000	0.000
198	A	225	ALA	0	0.052	0.026	44.523	0.002	0.002	0.000	0.000	0.000	0.000
199	A	226	VAL	0	-0.013	-0.006	46.514	0.002	0.002	0.000	0.000	0.000	0.000
200	A	227	ASP	-1	-0.921	-0.965	48.381	0.006	0.006	0.000	0.000	0.000	0.000
201	A	228	LEU	0	0.005	-0.001	44.597	0.001	0.001	0.000	0.000	0.000	0.000
202	A	229	SER	0	0.002	0.017	44.885	0.002	0.002	0.000	0.000	0.000	0.000
203	A	230	ARG	1	0.885	0.929	46.684	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	231	ARG	1	0.877	0.941	50.074	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	232	ILE	0	0.007	0.011	44.040	0.001	0.001	0.000	0.000	0.000	0.000
206	A	233	ALA	0	-0.024	-0.004	47.066	0.002	0.002	0.000	0.000	0.000	0.000
207	A	234	ASP	-1	-0.929	-0.955	47.936	0.022	0.022	0.000	0.000	0.000	0.000
208	A	235	LEU	0	-0.042	-0.007	46.235	0.001	0.001	0.000	0.000	0.000	0.000
209	A	236	ASN	0	-0.025	0.000	41.743	0.002	0.002	0.000	0.000	0.000	0.000
210	A	237	ILE	0	-0.006	0.006	40.194	0.002	0.002	0.000	0.000	0.000	0.000
211	A	238	ARG	1	0.879	0.950	33.085	-0.046	-0.046	0.000	0.000	0.000	0.000
212	A	239	TRP	0	0.013	-0.036	30.367	0.002	0.002	0.000	0.000	0.000	0.000
213	A	240	PHE	0	-0.020	-0.010	37.657	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	241	GLU	-1	-0.776	-0.887	32.198	0.015	0.015	0.000	0.000	0.000	0.000
215	A	242	GLU	-1	-0.818	-0.895	33.221	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	243	PRO	0	0.003	0.012	36.836	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	244	VAL	0	-0.030	-0.028	40.565	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	245	GLU	-1	-0.863	-0.944	40.380	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	246	TRP	0	0.089	0.031	37.810	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	247	HIS	0	-0.082	-0.025	39.142	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	248	ASN	0	-0.045	-0.039	41.272	0.001	0.001	0.000	0.000	0.000	0.000
222	A	249	ASP	-1	-0.729	-0.848	36.394	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	250	LYS	1	0.917	0.958	34.441	0.033	0.033	0.000	0.000	0.000	0.000
224	A	251	ARG	1	0.900	0.936	38.654	0.023	0.023	0.000	0.000	0.000	0.000
225	A	252	SER	0	0.033	0.028	42.263	0.002	0.002	0.000	0.000	0.000	0.000
226	A	253	MET	0	-0.027	-0.020	35.397	0.002	0.002	0.000	0.000	0.000	0.000
227	A	254	ARG	1	0.918	0.962	40.642	0.008	0.008	0.000	0.000	0.000	0.000
228	A	255	ASP	-1	-0.906	-0.936	41.697	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	256	VAL	0	-0.037	-0.014	42.760	0.002	0.002	0.000	0.000	0.000	0.000
230	A	257	ARG	1	0.844	0.919	38.473	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	258	TYR	0	-0.046	-0.025	41.381	0.001	0.001	0.000	0.000	0.000	0.000
232	A	259	GLN	0	-0.076	-0.032	45.825	0.000	0.000	0.000	0.000	0.000	0.000
233	A	260	GLY	0	0.006	-0.003	46.270	0.000	0.000	0.000	0.000	0.000	0.000
234	A	261	SER	0	-0.015	-0.019	46.431	0.000	0.000	0.000	0.000	0.000	0.000
235	A	262	VAL	0	-0.038	-0.009	40.829	0.002	0.002	0.000	0.000	0.000	0.000
236	A	263	PRO	0	0.015	0.016	37.476	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	264	VAL	0	0.042	0.024	36.814	0.000	0.000	0.000	0.000	0.000	0.000
238	A	265	CYS	0	-0.039	-0.009	31.984	0.002	0.002	0.000	0.000	0.000	0.000
239	A	266	ALA	0	0.060	0.020	32.503	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	267	GLY	0	0.069	0.016	29.042	0.004	0.004	0.000	0.000	0.000	0.000
241	A	268	GLN	0	0.009	0.012	27.284	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	269	THR	0	-0.036	-0.036	28.083	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	270	GLU	-1	-0.928	-0.964	28.010	-0.042	-0.042	0.000	0.000	0.000	0.000
244	A	271	PHE	0	-0.023	-0.023	26.416	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	272	SER	0	-0.005	-0.024	24.178	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	273	ALA	0	0.069	0.037	22.918	0.008	0.008	0.000	0.000	0.000	0.000
247	A	274	SER	0	-0.028	-0.023	24.904	0.009	0.009	0.000	0.000	0.000	0.000
248	A	275	GLY	0	0.035	0.043	28.125	0.004	0.004	0.000	0.000	0.000	0.000
249	A	276	CYS	0	0.022	-0.002	26.816	0.007	0.007	0.000	0.000	0.000	0.000
250	A	277	ARG	1	0.908	0.950	28.863	0.043	0.043	0.000	0.000	0.000	0.000
251	A	278	ASP	-1	-0.888	-0.924	30.268	-0.033	-0.033	0.000	0.000	0.000	0.000
252	A	279	LEU	0	-0.003	0.012	31.300	0.003	0.003	0.000	0.000	0.000	0.000
253	A	280	MET	0	-0.048	-0.011	27.604	0.003	0.003	0.000	0.000	0.000	0.000
254	A	281	GLU	-1	-0.869	-0.899	33.661	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	282	THR	0	-0.146	-0.082	35.811	0.000	0.000	0.000	0.000	0.000	0.000
256	A	283	GLY	0	0.011	0.006	37.286	0.001	0.001	0.000	0.000	0.000	0.000
257	A	284	ALA	0	-0.040	-0.037	36.330	0.002	0.002	0.000	0.000	0.000	0.000
258	A	285	ILE	0	-0.070	-0.024	31.375	0.001	0.001	0.000	0.000	0.000	0.000
259	A	286	ASP	-1	-0.815	-0.889	35.169	0.023	0.023	0.000	0.000	0.000	0.000
260	A	287	VAL	0	-0.031	-0.025	30.015	0.005	0.005	0.000	0.000	0.000	0.000
261	A	288	CYS	0	0.005	0.004	27.802	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	289	ASN	0	0.020	-0.001	26.977	0.004	0.004	0.000	0.000	0.000	0.000
263	A	290	PHE	0	-0.002	-0.003	21.537	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	291	ASP	-1	-0.786	-0.911	22.525	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	292	SER	0	0.006	-0.010	16.948	-0.024	-0.024	0.000	0.000	0.000	0.000
266	A	293	SER	0	-0.032	-0.035	18.578	-0.017	-0.017	0.000	0.000	0.000	0.000
267	A	294	TRP	0	0.011	0.011	19.622	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	295	SER	0	-0.024	-0.025	21.341	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	296	GLY	0	0.007	0.003	18.302	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	297	GLY	0	0.056	0.038	15.151	-0.031	-0.031	0.000	0.000	0.000	0.000
271	A	298	PRO	0	0.015	0.004	13.010	0.003	0.003	0.000	0.000	0.000	0.000
272	A	299	THR	0	0.008	0.025	12.611	0.022	0.022	0.000	0.000	0.000	0.000
273	A	300	ALA	0	-0.020	-0.004	14.761	0.003	0.003	0.000	0.000	0.000	0.000
274	A	301	TRP	0	0.029	0.007	18.021	0.018	0.018	0.000	0.000	0.000	0.000
275	A	302	LEU	0	0.045	0.001	14.585	0.008	0.008	0.000	0.000	0.000	0.000
276	A	303	ARG	1	0.837	0.932	17.045	0.124	0.124	0.000	0.000	0.000	0.000
277	A	304	THR	0	0.016	-0.004	20.667	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	305	ALA	0	0.031	0.019	21.165	0.003	0.003	0.000	0.000	0.000	0.000
279	A	306	ALA	0	0.015	0.008	21.757	0.004	0.004	0.000	0.000	0.000	0.000
280	A	307	ILE	0	-0.022	0.011	23.549	0.000	0.000	0.000	0.000	0.000	0.000
281	A	308	ALA	0	0.055	0.015	26.301	0.001	0.001	0.000	0.000	0.000	0.000
282	A	309	THR	0	-0.070	-0.051	25.593	0.002	0.002	0.000	0.000	0.000	0.000
283	A	310	SER	0	-0.061	-0.028	28.346	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	311	TYR	0	-0.105	-0.083	30.543	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	312	ASP	-1	-0.956	-0.958	31.706	0.042	0.042	0.000	0.000	0.000	0.000
286	A	313	VAL	0	-0.049	-0.020	30.445	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	314	GLN	0	0.011	-0.006	29.288	0.002	0.002	0.000	0.000	0.000	0.000
288	A	315	MET	0	-0.016	0.018	23.160	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	316	GLY	0	0.063	0.022	26.595	0.007	0.007	0.000	0.000	0.000	0.000
290	A	317	HIS	0	-0.053	-0.060	20.972	0.001	0.001	0.000	0.000	0.000	0.000
291	A	318	HIS	0	0.011	0.032	25.060	0.006	0.006	0.000	0.000	0.000	0.000
292	A	319	GLU	-1	-0.890	-0.941	24.768	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	320	GLU	-1	-0.743	-0.848	20.501	0.011	0.011	0.000	0.000	0.000	0.000
294	A	321	PRO	0	0.028	0.016	20.833	0.013	0.013	0.000	0.000	0.000	0.000
295	A	322	GLN	0	-0.039	-0.029	17.735	0.029	0.029	0.000	0.000	0.000	0.000
296	A	323	VAL	0	-0.013	0.001	15.122	0.033	0.033	0.000	0.000	0.000	0.000
297	A	324	SER	0	0.026	0.011	17.330	0.025	0.025	0.000	0.000	0.000	0.000
298	A	325	THR	0	0.018	0.003	19.593	0.016	0.016	0.000	0.000	0.000	0.000
299	A	326	HIS	0	0.032	0.007	15.450	0.019	0.019	0.000	0.000	0.000	0.000
300	A	327	LEU	0	-0.004	0.004	15.489	0.008	0.008	0.000	0.000	0.000	0.000
301	A	328	LEU	0	-0.021	0.003	18.264	0.003	0.003	0.000	0.000	0.000	0.000
302	A	329	ALA	0	-0.019	0.003	19.993	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	330	SER	0	-0.052	-0.032	17.557	0.001	0.001	0.000	0.000	0.000	0.000
304	A	331	GLN	0	-0.017	-0.013	18.990	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	332	PRO	0	0.010	-0.012	22.368	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	333	HIS	0	-0.020	-0.002	23.571	0.002	0.002	0.000	0.000	0.000	0.000
307	A	334	GLY	0	-0.009	0.007	24.973	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	335	THR	0	-0.088	-0.064	25.811	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	336	ILE	0	-0.037	-0.032	28.030	0.006	0.006	0.000	0.000	0.000	0.000
310	A	337	ALA	0	0.010	0.029	24.375	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	338	GLU	-1	-0.798	-0.913	25.955	0.031	0.031	0.000	0.000	0.000	0.000
312	A	339	CYS	0	-0.016	-0.019	26.297	0.001	0.001	0.000	0.000	0.000	0.000
313	A	340	PHE	0	0.014	0.022	27.961	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	341	HIS	0	0.098	0.068	30.947	0.005	0.005	0.000	0.000	0.000	0.000
315	A	342	PRO	0	-0.034	-0.020	31.338	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	343	ASP	-1	-0.816	-0.904	32.414	0.017	0.017	0.000	0.000	0.000	0.000
317	A	344	ARG	1	0.883	0.937	30.617	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	345	ASP	-1	-0.880	-0.952	26.602	0.021	0.021	0.000	0.000	0.000	0.000
319	A	346	PRO	0	0.035	0.032	28.082	0.007	0.007	0.000	0.000	0.000	0.000
320	A	347	PHE	0	0.001	-0.010	23.165	0.007	0.007	0.000	0.000	0.000	0.000
321	A	348	TRP	0	0.078	0.044	21.006	0.014	0.014	0.000	0.000	0.000	0.000
322	A	349	TRP	0	-0.054	-0.047	24.287	0.017	0.017	0.000	0.000	0.000	0.000
323	A	350	ASN	0	-0.027	-0.014	26.408	0.009	0.009	0.000	0.000	0.000	0.000
324	A	351	MET	0	-0.043	-0.007	19.462	0.000	0.000	0.000	0.000	0.000	0.000
325	A	352	ILE	0	-0.023	-0.001	19.361	0.009	0.009	0.000	0.000	0.000	0.000
326	A	353	THR	0	0.011	-0.020	21.048	0.001	0.001	0.000	0.000	0.000	0.000
327	A	354	ASN	0	-0.068	-0.039	18.140	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	355	ARG	1	0.885	0.977	21.689	-0.072	-0.072	0.000	0.000	0.000	0.000
329	A	356	PRO	0	-0.020	-0.008	22.054	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	357	LYS	1	0.921	0.953	24.730	-0.131	-0.131	0.000	0.000	0.000	0.000
331	A	358	LEU	0	0.023	0.022	28.451	0.007	0.007	0.000	0.000	0.000	0.000
332	A	359	ASN	0	-0.025	-0.016	30.448	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	360	ASN	0	0.016	0.006	32.897	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	361	GLY	0	0.058	0.035	32.854	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	362	THR	0	-0.058	-0.022	28.653	0.001	0.001	0.000	0.000	0.000	0.000
336	A	363	LEU	0	-0.010	-0.007	22.797	0.002	0.002	0.000	0.000	0.000	0.000
337	A	364	THR	0	0.017	0.008	23.717	0.001	0.001	0.000	0.000	0.000	0.000
338	A	365	LEU	0	-0.016	-0.018	17.998	0.003	0.003	0.000	0.000	0.000	0.000
339	A	366	SER	0	-0.002	0.003	17.479	0.012	0.012	0.000	0.000	0.000	0.000
340	A	367	ASP	-1	-0.847	-0.945	17.129	0.361	0.361	0.000	0.000	0.000	0.000
341	A	368	ARG	1	0.805	0.904	14.491	-0.268	-0.268	0.000	0.000	0.000	0.000
342	A	369	PRO	0	-0.030	-0.014	9.552	-0.014	-0.014	0.000	0.000	0.000	0.000
343	A	370	GLY	0	0.018	0.024	9.086	-0.035	-0.035	0.000	0.000	0.000	0.000
344	A	371	LEU	0	0.033	-0.008	9.738	-0.054	-0.054	0.000	0.000	0.000	0.000
345	A	372	GLY	0	-0.062	-0.013	12.354	-0.039	-0.039	0.000	0.000	0.000	0.000
346	A	373	TRP	0	-0.032	-0.046	14.317	-0.020	-0.020	0.000	0.000	0.000	0.000
347	A	374	ASP	-1	-0.933	-0.962	15.135	0.196	0.196	0.000	0.000	0.000	0.000
348	A	375	LEU	0	-0.018	0.001	15.096	-0.020	-0.020	0.000	0.000	0.000	0.000
349	A	376	ASN	0	0.077	0.057	18.516	0.002	0.002	0.000	0.000	0.000	0.000
350	A	377	TRP	0	-0.030	-0.056	15.163	-0.035	-0.035	0.000	0.000	0.000	0.000
351	A	378	ASP	-1	-0.896	-0.921	21.490	0.025	0.025	0.000	0.000	0.000	0.000
352	A	379	TYR	0	-0.080	-0.051	24.315	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	380	ILE	0	-0.052	-0.033	18.729	-0.008	-0.008	0.000	0.000	0.000	0.000
354	A	381	ASP	-1	-0.979	-0.977	22.944	-0.034	-0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ILE)