FMO DATABASE

FMODB ID: 6YNLZ

Calculation Name: 2J63-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J63

Chain ID: A

ChEMBL ID:

UniProt ID: O15922

Base Structure: X-ray

Registration Date: 2023-09-21

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	337
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5588786.038188
FMO2-HF: Nuclear repulsion	5452822.947947
FMO2-HF: Total energy	-135963.090241
FMO2-MP2: Total energy	-136353.036189

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:90:ILE)

Summations of interaction energy for fragment #1(A:90: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.
-1.088	1.319	-0.002	-0.951	-1.453	0.002

Interaction energy analysis for fragmet #1(A:90:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.008

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	92	THR	0	0.048	0.023	3.844	-0.620	1.262	-0.012	-0.877	-0.993	0.002
4	A	93	ALA	0	0.060	0.018	6.546	0.383	0.383	0.000	0.000	0.000	0.000
5	A	94	GLU	-1	-0.921	-0.956	9.062	0.114	0.114	0.000	0.000	0.000	0.000
6	A	95	ALA	0	0.009	0.007	7.397	0.021	0.021	0.000	0.000	0.000	0.000
7	A	96	LEU	0	-0.006	-0.011	5.481	0.060	0.060	0.000	0.000	0.000	0.000
8	A	97	ALA	0	-0.009	-0.003	8.550	-0.054	-0.054	0.000	0.000	0.000	0.000
9	A	98	ALA	0	0.004	-0.003	12.215	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	99	LEU	0	-0.013	0.007	7.394	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	100	ASN	0	-0.024	-0.020	10.661	0.007	0.007	0.000	0.000	0.000	0.000
12	A	101	ALA	0	0.008	0.029	13.263	-0.051	-0.051	0.000	0.000	0.000	0.000
13	A	102	LYS	1	0.934	0.961	16.585	-0.254	-0.254	0.000	0.000	0.000	0.000
14	A	103	LYS	1	0.896	0.942	18.956	-0.190	-0.190	0.000	0.000	0.000	0.000
15	A	104	SER	0	-0.047	-0.010	21.454	0.004	0.004	0.000	0.000	0.000	0.000
16	A	105	GLU	-1	-0.859	-0.942	24.195	0.099	0.099	0.000	0.000	0.000	0.000
17	A	106	LYS	1	0.933	0.937	25.891	-0.127	-0.127	0.000	0.000	0.000	0.000
18	A	107	GLU	-1	-0.825	-0.877	24.885	0.143	0.143	0.000	0.000	0.000	0.000
19	A	108	ILE	0	-0.038	-0.012	21.970	0.001	0.001	0.000	0.000	0.000	0.000
20	A	109	TRP	0	-0.040	-0.027	24.826	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	110	SER	0	-0.028	-0.018	28.718	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	111	ASP	-1	-0.916	-0.956	29.921	0.065	0.065	0.000	0.000	0.000	0.000
23	A	112	VAL	0	-0.091	-0.026	28.160	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	113	VAL	0	0.021	0.018	31.469	0.000	0.000	0.000	0.000	0.000	0.000
25	A	114	PRO	0	0.031	-0.001	33.737	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	115	PHE	0	-0.022	-0.021	33.282	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	116	VAL	0	0.008	0.010	35.323	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	117	ARG	1	0.762	0.870	38.082	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	118	ARG	1	0.939	0.965	37.661	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	119	THR	0	-0.055	-0.040	40.612	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	120	THR	0	-0.011	-0.011	42.492	0.001	0.001	0.000	0.000	0.000	0.000
32	A	121	ASP	-1	-0.793	-0.912	42.358	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	122	SER	0	-0.044	-0.015	44.998	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	123	ASP	-1	-0.820	-0.905	45.306	0.002	0.002	0.000	0.000	0.000	0.000
35	A	124	PHE	0	-0.039	-0.018	42.332	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	125	ASP	-1	-0.696	-0.813	45.836	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	126	PRO	0	0.000	-0.023	46.585	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	127	SER	0	-0.092	-0.058	47.671	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	128	ARG	1	0.839	0.882	47.801	0.008	0.008	0.000	0.000	0.000	0.000
40	A	129	MET	0	-0.048	0.001	43.033	0.000	0.000	0.000	0.000	0.000	0.000
41	A	130	TYR	0	-0.030	0.005	40.109	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	131	LYS	1	0.833	0.906	38.662	0.010	0.010	0.000	0.000	0.000	0.000
43	A	132	PHE	0	-0.010	-0.015	34.304	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	133	ILE	0	0.008	-0.008	33.153	0.003	0.003	0.000	0.000	0.000	0.000
45	A	134	THR	0	0.015	0.019	27.825	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	135	TRP	0	-0.040	-0.046	29.097	0.004	0.004	0.000	0.000	0.000	0.000
47	A	136	ASN	0	0.018	0.007	22.458	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	137	VAL	0	0.009	0.013	26.564	0.006	0.006	0.000	0.000	0.000	0.000
49	A	138	ALA	0	0.024	0.019	25.240	0.002	0.002	0.000	0.000	0.000	0.000
50	A	139	GLY	0	-0.030	-0.018	26.169	0.002	0.002	0.000	0.000	0.000	0.000
51	A	140	LEU	0	0.028	0.026	28.371	0.004	0.004	0.000	0.000	0.000	0.000
52	A	141	ARG	1	0.822	0.895	29.913	0.045	0.045	0.000	0.000	0.000	0.000
53	A	142	GLY	0	-0.007	-0.003	31.494	0.002	0.002	0.000	0.000	0.000	0.000
54	A	143	LEU	0	0.033	0.019	32.023	0.003	0.003	0.000	0.000	0.000	0.000
55	A	144	LEU	0	-0.021	-0.019	33.630	0.002	0.002	0.000	0.000	0.000	0.000
56	A	145	LYS	1	0.928	0.962	35.348	0.021	0.021	0.000	0.000	0.000	0.000
57	A	146	LYS	1	0.924	0.967	35.015	0.004	0.004	0.000	0.000	0.000	0.000
58	A	147	ASN	0	0.028	0.008	37.647	0.001	0.001	0.000	0.000	0.000	0.000
59	A	148	ALA	0	0.075	0.050	39.436	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	149	SER	0	0.008	-0.001	41.510	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	150	ALA	0	-0.036	0.008	37.099	0.000	0.000	0.000	0.000	0.000	0.000
62	A	151	LEU	0	0.054	0.009	35.110	0.001	0.001	0.000	0.000	0.000	0.000
63	A	152	ARG	1	0.949	0.972	39.098	0.015	0.015	0.000	0.000	0.000	0.000
64	A	153	ALA	0	0.007	-0.003	42.180	0.000	0.000	0.000	0.000	0.000	0.000
65	A	154	PHE	0	0.013	0.003	36.571	0.001	0.001	0.000	0.000	0.000	0.000
66	A	155	MET	0	0.012	0.007	38.333	0.000	0.000	0.000	0.000	0.000	0.000
67	A	156	GLU	-1	-0.873	-0.908	41.601	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	157	ALA	0	-0.016	-0.003	42.705	0.000	0.000	0.000	0.000	0.000	0.000
69	A	158	GLU	-1	-0.811	-0.883	38.894	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	159	LYS	1	0.822	0.895	42.305	0.009	0.009	0.000	0.000	0.000	0.000
71	A	160	PRO	0	0.019	0.031	38.112	0.000	0.000	0.000	0.000	0.000	0.000
72	A	161	ASP	-1	-0.764	-0.878	39.965	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	162	VAL	0	0.007	0.015	34.488	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	163	LEU	0	-0.018	0.006	33.356	0.002	0.002	0.000	0.000	0.000	0.000
75	A	164	CYS	0	-0.035	-0.002	29.402	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	165	LEU	0	-0.001	0.001	29.493	0.003	0.003	0.000	0.000	0.000	0.000
77	A	166	GLN	0	0.059	0.009	24.076	0.000	0.000	0.000	0.000	0.000	0.000
78	A	167	GLU	-1	-0.776	-0.859	21.483	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	168	THR	0	-0.002	0.003	24.948	0.005	0.005	0.000	0.000	0.000	0.000
80	A	169	LYS	1	0.820	0.916	23.072	0.042	0.042	0.000	0.000	0.000	0.000
81	A	170	LEU	0	-0.033	-0.004	26.862	0.002	0.002	0.000	0.000	0.000	0.000
82	A	171	ASN	0	-0.032	-0.035	28.336	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	172	VAL	0	0.043	0.011	28.796	0.004	0.004	0.000	0.000	0.000	0.000
84	A	173	ASP	-1	-0.778	-0.853	30.749	-0.057	-0.057	0.000	0.000	0.000	0.000
85	A	174	GLU	-1	-0.794	-0.867	33.458	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	175	ALA	0	0.028	0.017	35.613	0.002	0.002	0.000	0.000	0.000	0.000
87	A	176	ASP	-1	-0.843	-0.918	37.000	-0.037	-0.037	0.000	0.000	0.000	0.000
88	A	177	ALA	0	-0.012	-0.013	37.259	0.002	0.002	0.000	0.000	0.000	0.000
89	A	178	ASN	0	-0.043	-0.036	32.977	0.004	0.004	0.000	0.000	0.000	0.000
90	A	179	ALA	0	0.019	0.003	36.507	0.001	0.001	0.000	0.000	0.000	0.000
91	A	180	THR	0	-0.036	-0.011	39.241	0.002	0.002	0.000	0.000	0.000	0.000
92	A	181	LEU	0	-0.031	0.003	34.697	0.003	0.003	0.000	0.000	0.000	0.000
93	A	182	GLY	0	-0.004	-0.003	37.735	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	183	VAL	0	0.042	0.039	38.791	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	184	VAL	0	-0.035	-0.031	40.699	0.002	0.002	0.000	0.000	0.000	0.000
96	A	185	ASP	-1	-0.870	-0.924	43.371	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	186	GLY	0	0.003	-0.008	45.828	0.001	0.001	0.000	0.000	0.000	0.000
98	A	187	TYR	0	-0.067	-0.056	40.457	0.000	0.000	0.000	0.000	0.000	0.000
99	A	188	SER	0	0.007	0.010	41.215	0.000	0.000	0.000	0.000	0.000	0.000
100	A	189	PHE	0	-0.041	-0.029	35.969	0.001	0.001	0.000	0.000	0.000	0.000
101	A	190	VAL	0	0.031	0.030	33.409	0.000	0.000	0.000	0.000	0.000	0.000
102	A	191	ASP	-1	-0.750	-0.867	32.163	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	192	HIS	0	-0.058	-0.030	25.324	0.005	0.005	0.000	0.000	0.000	0.000
104	A	193	PRO	0	0.005	0.012	27.334	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	194	CYS	0	-0.035	-0.002	22.530	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	195	ALA	0	-0.002	-0.001	24.742	0.006	0.006	0.000	0.000	0.000	0.000
107	A	196	PHE	0	0.029	0.008	16.559	0.005	0.005	0.000	0.000	0.000	0.000
108	A	197	LYS	1	0.855	0.930	17.784	0.126	0.126	0.000	0.000	0.000	0.000
109	A	198	ARG	1	0.864	0.908	22.705	0.062	0.062	0.000	0.000	0.000	0.000
110	A	199	GLY	0	-0.007	0.006	24.782	0.001	0.001	0.000	0.000	0.000	0.000
111	A	200	TYR	0	-0.049	-0.043	16.622	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	201	SER	0	-0.005	-0.017	20.412	0.000	0.000	0.000	0.000	0.000	0.000
113	A	202	GLY	0	0.042	0.026	22.296	0.009	0.009	0.000	0.000	0.000	0.000
114	A	203	THR	0	-0.030	-0.010	25.421	0.008	0.008	0.000	0.000	0.000	0.000
115	A	204	ARG	1	0.790	0.847	27.352	0.038	0.038	0.000	0.000	0.000	0.000
116	A	205	THR	0	0.001	0.010	31.023	0.002	0.002	0.000	0.000	0.000	0.000
117	A	206	TYR	0	-0.036	-0.021	33.277	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	207	MET	0	0.026	0.001	36.803	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	208	LYS	1	0.852	0.933	39.363	0.018	0.018	0.000	0.000	0.000	0.000
120	A	209	ASN	0	0.049	0.007	42.754	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	210	SER	0	-0.007	-0.009	45.473	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	211	THR	0	0.015	-0.011	43.926	0.000	0.000	0.000	0.000	0.000	0.000
123	A	212	THR	0	-0.025	-0.037	39.219	0.000	0.000	0.000	0.000	0.000	0.000
124	A	213	VAL	0	-0.031	0.004	41.846	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	214	LYS	1	0.962	0.968	43.587	0.022	0.022	0.000	0.000	0.000	0.000
126	A	215	GLY	0	-0.009	0.004	46.801	0.000	0.000	0.000	0.000	0.000	0.000
127	A	216	LEU	0	-0.041	-0.017	40.713	0.000	0.000	0.000	0.000	0.000	0.000
128	A	217	HIS	1	0.839	0.919	42.395	0.027	0.027	0.000	0.000	0.000	0.000
129	A	218	ALA	0	0.001	0.021	38.964	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	219	ARG	1	0.781	0.882	37.710	0.052	0.052	0.000	0.000	0.000	0.000
131	A	220	CYS	0	-0.044	-0.024	33.843	0.001	0.001	0.000	0.000	0.000	0.000
132	A	221	THR	0	-0.002	0.004	31.219	0.000	0.000	0.000	0.000	0.000	0.000
133	A	222	ARG	1	0.863	0.930	28.582	0.069	0.069	0.000	0.000	0.000	0.000
134	A	223	GLY	0	-0.020	-0.010	25.139	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	224	PHE	0	-0.012	-0.004	19.860	0.005	0.005	0.000	0.000	0.000	0.000
136	A	225	ALA	0	0.043	0.034	25.914	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	226	LEU	0	0.010	0.009	29.735	0.003	0.003	0.000	0.000	0.000	0.000
138	A	227	PRO	0	-0.045	-0.035	32.730	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	228	SER	0	-0.063	-0.033	36.082	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	229	GLU	-1	-0.842	-0.895	38.724	-0.052	-0.052	0.000	0.000	0.000	0.000
141	A	241	LEU	0	-0.005	-0.002	39.391	0.000	0.000	0.000	0.000	0.000	0.000
142	A	242	VAL	0	-0.008	-0.007	34.197	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	243	GLU	-1	-0.734	-0.841	34.855	-0.058	-0.058	0.000	0.000	0.000	0.000
144	A	244	GLY	0	0.045	0.022	32.158	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	245	ALA	0	0.008	-0.008	29.906	0.003	0.003	0.000	0.000	0.000	0.000
146	A	246	GLY	0	0.005	0.002	27.533	0.001	0.001	0.000	0.000	0.000	0.000
147	A	247	ASP	-1	-0.760	-0.880	21.760	-0.127	-0.127	0.000	0.000	0.000	0.000
148	A	248	GLU	-1	-0.823	-0.924	20.193	-0.157	-0.157	0.000	0.000	0.000	0.000
149	A	249	GLU	-1	-0.790	-0.905	16.716	-0.179	-0.179	0.000	0.000	0.000	0.000
150	A	250	GLY	0	0.013	0.013	21.260	0.009	0.009	0.000	0.000	0.000	0.000
151	A	251	ARG	1	0.706	0.851	16.741	0.147	0.147	0.000	0.000	0.000	0.000
152	A	252	VAL	0	0.028	0.014	22.091	0.006	0.006	0.000	0.000	0.000	0.000
153	A	253	LEU	0	-0.009	0.002	24.725	0.000	0.000	0.000	0.000	0.000	0.000
154	A	254	THR	0	0.003	0.004	28.485	0.003	0.003	0.000	0.000	0.000	0.000
155	A	255	THR	0	0.008	-0.011	30.628	0.001	0.001	0.000	0.000	0.000	0.000
156	A	256	PHE	0	-0.041	-0.032	31.983	0.001	0.001	0.000	0.000	0.000	0.000
157	A	257	LEU	0	-0.013	-0.007	36.407	0.003	0.003	0.000	0.000	0.000	0.000
158	A	258	SER	0	0.032	-0.016	39.246	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	259	PRO	0	-0.006	0.004	42.446	0.001	0.001	0.000	0.000	0.000	0.000
160	A	260	ASP	-1	-0.835	-0.906	45.669	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	261	PRO	0	-0.026	-0.010	44.019	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	262	ASP	-1	-0.882	-0.914	44.222	-0.038	-0.038	0.000	0.000	0.000	0.000
163	A	263	SER	0	-0.067	-0.057	45.900	0.001	0.001	0.000	0.000	0.000	0.000
164	A	264	ALA	0	-0.008	0.018	49.356	0.001	0.001	0.000	0.000	0.000	0.000
165	A	265	SER	0	-0.094	-0.072	49.669	0.002	0.002	0.000	0.000	0.000	0.000
166	A	266	SER	0	0.047	0.027	46.334	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	267	SER	0	-0.025	-0.001	45.656	0.001	0.001	0.000	0.000	0.000	0.000
168	A	268	SER	0	-0.077	-0.050	41.418	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	269	ARG	1	0.897	0.969	38.263	0.046	0.046	0.000	0.000	0.000	0.000
170	A	270	ILE	0	-0.004	-0.015	35.011	0.000	0.000	0.000	0.000	0.000	0.000
171	A	271	ALA	0	0.028	0.025	31.972	0.000	0.000	0.000	0.000	0.000	0.000
172	A	272	LEU	0	-0.004	-0.006	30.714	0.000	0.000	0.000	0.000	0.000	0.000
173	A	273	VAL	0	0.005	-0.004	25.712	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	274	ASN	0	-0.018	-0.022	27.185	0.001	0.001	0.000	0.000	0.000	0.000
175	A	275	THR	0	-0.001	-0.005	21.100	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	276	TYR	0	-0.070	-0.057	19.340	0.003	0.003	0.000	0.000	0.000	0.000
177	A	277	VAL	0	0.007	0.014	15.584	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	278	ALA	0	-0.008	0.008	13.856	0.013	0.013	0.000	0.000	0.000	0.000
179	A	279	ASN	0	0.049	0.023	13.190	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	280	SER	0	0.035	-0.024	8.043	-0.054	-0.054	0.000	0.000	0.000	0.000
181	A	281	GLY	0	-0.060	-0.034	8.495	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	282	MET	0	-0.012	-0.021	10.043	0.019	0.019	0.000	0.000	0.000	0.000
183	A	283	GLY	0	0.015	0.011	8.158	0.039	0.039	0.000	0.000	0.000	0.000
184	A	284	LEU	0	0.008	0.017	5.445	0.070	0.070	0.000	0.000	0.000	0.000
185	A	285	THR	0	-0.009	-0.002	4.772	-0.222	-0.137	-0.001	-0.002	-0.081	0.000
186	A	286	ARG	1	0.906	0.949	5.774	0.038	0.038	0.000	0.000	0.000	0.000
187	A	287	LEU	0	0.042	0.026	4.259	-0.131	0.005	-0.001	-0.012	-0.123	0.000
188	A	288	PRO	0	0.040	0.013	3.391	-0.274	0.030	0.012	-0.060	-0.256	0.000
189	A	289	TYR	0	-0.011	-0.003	6.095	0.071	0.071	0.000	0.000	0.000	0.000
190	A	290	ARG	1	0.816	0.902	9.127	0.190	0.190	0.000	0.000	0.000	0.000
191	A	291	VAL	0	0.020	-0.005	8.194	0.046	0.046	0.000	0.000	0.000	0.000
192	A	292	GLN	0	-0.020	-0.005	6.746	0.004	0.004	0.000	0.000	0.000	0.000
193	A	293	SER	0	-0.020	-0.001	10.806	0.026	0.026	0.000	0.000	0.000	0.000
194	A	294	PHE	0	-0.003	-0.011	13.084	0.047	0.047	0.000	0.000	0.000	0.000
195	A	295	ASP	-1	-0.795	-0.877	13.830	-0.169	-0.169	0.000	0.000	0.000	0.000
196	A	296	PRO	0	-0.012	-0.005	13.760	0.034	0.034	0.000	0.000	0.000	0.000
197	A	297	SER	0	0.013	0.016	16.720	0.023	0.023	0.000	0.000	0.000	0.000
198	A	298	MET	0	-0.028	-0.006	18.526	0.021	0.021	0.000	0.000	0.000	0.000
199	A	299	ARG	1	0.801	0.882	14.634	0.217	0.217	0.000	0.000	0.000	0.000
200	A	300	GLU	-1	-0.805	-0.858	21.076	-0.117	-0.117	0.000	0.000	0.000	0.000
201	A	301	TYR	0	0.021	0.015	23.028	0.014	0.014	0.000	0.000	0.000	0.000
202	A	302	LEU	0	0.000	-0.011	22.966	0.012	0.012	0.000	0.000	0.000	0.000
203	A	303	HIS	0	0.006	0.012	25.499	0.009	0.009	0.000	0.000	0.000	0.000
204	A	304	ARG	1	0.778	0.837	25.780	0.124	0.124	0.000	0.000	0.000	0.000
205	A	305	LEU	0	-0.027	-0.010	27.725	0.008	0.008	0.000	0.000	0.000	0.000
206	A	306	ASP	-1	-0.756	-0.834	30.018	-0.047	-0.047	0.000	0.000	0.000	0.000
207	A	307	THR	0	-0.015	-0.010	31.035	0.004	0.004	0.000	0.000	0.000	0.000
208	A	308	TRP	0	0.053	0.032	33.260	0.005	0.005	0.000	0.000	0.000	0.000
209	A	309	ALA	0	-0.038	-0.025	34.755	0.004	0.004	0.000	0.000	0.000	0.000
210	A	310	THR	0	-0.055	-0.047	34.933	0.006	0.006	0.000	0.000	0.000	0.000
211	A	311	GLU	-1	-0.911	-0.960	35.864	-0.055	-0.055	0.000	0.000	0.000	0.000
212	A	312	ASN	0	-0.003	0.008	38.178	0.003	0.003	0.000	0.000	0.000	0.000
213	A	313	ALA	0	-0.036	0.012	40.122	0.002	0.002	0.000	0.000	0.000	0.000
214	A	314	ALA	0	-0.031	-0.018	41.385	0.004	0.004	0.000	0.000	0.000	0.000
215	A	325	SER	0	0.032	-0.001	38.674	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	326	SER	0	0.004	0.005	39.639	0.000	0.000	0.000	0.000	0.000	0.000
217	A	327	PRO	0	0.003	0.034	39.166	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	328	HIS	1	0.873	0.921	38.259	0.033	0.033	0.000	0.000	0.000	0.000
219	A	329	GLY	0	0.047	0.009	34.257	0.001	0.001	0.000	0.000	0.000	0.000
220	A	330	PHE	0	-0.024	-0.005	26.735	0.000	0.000	0.000	0.000	0.000	0.000
221	A	331	ILE	0	-0.009	-0.011	30.346	0.004	0.004	0.000	0.000	0.000	0.000
222	A	332	TRP	0	0.033	0.000	19.491	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	333	ALA	0	0.004	-0.002	26.642	0.006	0.006	0.000	0.000	0.000	0.000
224	A	334	GLY	0	0.043	0.026	24.909	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	335	ASP	-1	-0.805	-0.902	20.596	-0.029	-0.029	0.000	0.000	0.000	0.000
226	A	336	LEU	0	0.013	-0.015	19.641	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	337	ASN	0	-0.062	-0.012	15.479	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	338	VAL	0	0.054	0.028	15.294	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	339	ALA	0	0.015	0.033	16.940	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	340	GLU	-1	-0.799	-0.903	18.126	0.045	0.045	0.000	0.000	0.000	0.000
231	A	341	ARG	1	0.875	0.947	19.428	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	342	ASP	-1	-0.754	-0.869	19.172	0.145	0.145	0.000	0.000	0.000	0.000
233	A	343	TYR	0	0.014	0.001	21.143	0.009	0.009	0.000	0.000	0.000	0.000
234	A	344	ASP	-1	-0.798	-0.887	21.541	0.027	0.027	0.000	0.000	0.000	0.000
235	A	345	ARG	1	0.840	0.912	16.752	-0.148	-0.148	0.000	0.000	0.000	0.000
236	A	346	TYR	0	-0.015	0.016	21.213	0.009	0.009	0.000	0.000	0.000	0.000
237	A	347	TYR	0	0.012	-0.024	21.409	0.016	0.016	0.000	0.000	0.000	0.000
238	A	348	ALA	0	0.009	-0.017	21.073	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	349	GLY	0	-0.019	0.009	19.939	0.017	0.017	0.000	0.000	0.000	0.000
240	A	350	THR	0	0.006	-0.013	16.374	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	351	PHE	0	0.085	0.027	16.425	0.001	0.001	0.000	0.000	0.000	0.000
242	A	352	LYS	1	0.902	0.953	10.298	-0.832	-0.832	0.000	0.000	0.000	0.000
243	A	353	SER	0	0.042	0.017	12.703	0.023	0.023	0.000	0.000	0.000	0.000
244	A	354	MET	0	-0.080	-0.008	14.157	-0.020	-0.020	0.000	0.000	0.000	0.000
245	A	355	GLN	0	-0.039	-0.017	11.808	-0.069	-0.069	0.000	0.000	0.000	0.000
246	A	356	GLU	-1	-0.903	-0.967	9.131	0.678	0.678	0.000	0.000	0.000	0.000
247	A	357	CYS	0	-0.064	-0.011	10.060	-0.047	-0.047	0.000	0.000	0.000	0.000
248	A	358	SER	0	-0.010	-0.025	10.556	0.008	0.008	0.000	0.000	0.000	0.000
249	A	359	GLY	0	-0.004	-0.003	11.677	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	360	PHE	0	-0.053	-0.049	13.164	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	361	ALA	0	0.025	0.034	8.328	0.056	0.056	0.000	0.000	0.000	0.000
252	A	362	PRO	0	-0.007	-0.012	8.539	-0.076	-0.076	0.000	0.000	0.000	0.000
253	A	363	GLU	-1	-0.733	-0.857	5.344	0.196	0.196	0.000	0.000	0.000	0.000
254	A	364	GLU	-1	-0.768	-0.849	9.463	-0.091	-0.091	0.000	0.000	0.000	0.000
255	A	365	ARG	1	0.807	0.902	11.810	-0.154	-0.154	0.000	0.000	0.000	0.000
256	A	366	MET	0	-0.028	-0.016	10.878	0.000	0.000	0.000	0.000	0.000	0.000
257	A	367	SER	0	0.009	-0.015	12.488	-0.019	-0.019	0.000	0.000	0.000	0.000
258	A	368	PHE	0	0.012	0.007	14.451	0.000	0.000	0.000	0.000	0.000	0.000
259	A	369	ARG	1	0.866	0.905	16.845	-0.047	-0.047	0.000	0.000	0.000	0.000
260	A	370	GLU	-1	-0.838	-0.902	16.189	-0.194	-0.194	0.000	0.000	0.000	0.000
261	A	371	THR	0	-0.009	0.004	18.529	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	372	MET	0	-0.037	-0.002	20.300	0.007	0.007	0.000	0.000	0.000	0.000
263	A	373	GLN	0	0.023	0.013	21.863	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	374	ARG	1	0.884	0.933	19.998	0.137	0.137	0.000	0.000	0.000	0.000
265	A	375	THR	0	0.004	0.003	23.471	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	376	ASN	0	-0.020	0.018	25.882	0.010	0.010	0.000	0.000	0.000	0.000
267	A	377	SER	0	-0.007	-0.002	25.862	0.002	0.002	0.000	0.000	0.000	0.000
268	A	378	VAL	0	0.006	-0.003	26.718	0.003	0.003	0.000	0.000	0.000	0.000
269	A	379	ASP	-1	-0.724	-0.853	24.852	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	380	ILE	0	-0.017	-0.013	26.910	0.006	0.006	0.000	0.000	0.000	0.000
271	A	381	PHE	0	0.015	0.012	28.454	0.004	0.004	0.000	0.000	0.000	0.000
272	A	382	ARG	1	0.750	0.847	25.857	-0.027	-0.027	0.000	0.000	0.000	0.000
273	A	383	GLN	0	0.012	0.008	29.197	0.003	0.003	0.000	0.000	0.000	0.000
274	A	384	LEU	0	-0.039	-0.004	31.880	0.002	0.002	0.000	0.000	0.000	0.000
275	A	385	TYR	0	-0.040	-0.049	32.294	0.004	0.004	0.000	0.000	0.000	0.000
276	A	386	PRO	0	0.004	0.019	29.969	0.003	0.003	0.000	0.000	0.000	0.000
277	A	387	GLN	0	0.020	0.004	29.148	0.001	0.001	0.000	0.000	0.000	0.000
278	A	388	ALA	0	0.003	0.027	30.996	0.003	0.003	0.000	0.000	0.000	0.000
279	A	389	GLY	0	0.020	0.019	29.646	0.001	0.001	0.000	0.000	0.000	0.000
280	A	390	PRO	0	0.005	0.008	29.017	0.000	0.000	0.000	0.000	0.000	0.000
281	A	391	VAL	0	0.008	-0.016	28.565	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	392	TYR	0	-0.049	-0.019	25.129	0.003	0.003	0.000	0.000	0.000	0.000
283	A	393	SER	0	-0.004	-0.065	24.883	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	394	PHE	0	-0.018	0.010	20.307	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	395	TRP	0	-0.011	-0.021	24.650	0.008	0.008	0.000	0.000	0.000	0.000
286	A	396	SER	0	0.002	0.001	20.899	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	397	GLN	0	0.051	0.005	23.324	0.002	0.002	0.000	0.000	0.000	0.000
288	A	398	ARG	1	0.934	0.983	18.667	-0.042	-0.042	0.000	0.000	0.000	0.000
289	A	399	ILE	0	0.002	0.016	22.826	0.006	0.006	0.000	0.000	0.000	0.000
290	A	400	ASN	0	0.046	0.011	25.355	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	401	GLY	0	0.021	0.004	26.591	0.001	0.001	0.000	0.000	0.000	0.000
292	A	402	ARG	1	0.886	0.926	27.460	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	403	PRO	0	0.010	0.006	30.121	0.001	0.001	0.000	0.000	0.000	0.000
294	A	404	ARG	1	0.914	0.958	27.383	-0.064	-0.064	0.000	0.000	0.000	0.000
295	A	405	ASN	0	0.011	0.018	29.966	0.002	0.002	0.000	0.000	0.000	0.000
296	A	406	LEU	0	-0.012	0.015	25.249	0.003	0.003	0.000	0.000	0.000	0.000
297	A	407	GLY	0	-0.007	-0.020	23.871	0.000	0.000	0.000	0.000	0.000	0.000
298	A	408	TRP	0	-0.004	-0.019	15.294	0.011	0.011	0.000	0.000	0.000	0.000
299	A	409	ARG	1	0.847	0.915	22.594	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	410	LEU	0	-0.022	-0.009	18.358	0.002	0.002	0.000	0.000	0.000	0.000
301	A	411	ASP	-1	-0.815	-0.850	21.597	-0.024	-0.024	0.000	0.000	0.000	0.000
302	A	412	TYR	0	-0.067	-0.045	20.694	0.007	0.007	0.000	0.000	0.000	0.000
303	A	413	PHE	0	0.046	0.006	25.786	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	414	VAL	0	-0.012	-0.006	23.825	0.006	0.006	0.000	0.000	0.000	0.000
305	A	415	VAL	0	-0.018	-0.003	27.251	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	416	SER	0	0.064	0.036	29.901	0.001	0.001	0.000	0.000	0.000	0.000
307	A	417	SER	0	0.030	-0.017	30.692	0.006	0.006	0.000	0.000	0.000	0.000
308	A	418	ARG	1	0.700	0.821	32.555	0.049	0.049	0.000	0.000	0.000	0.000
309	A	419	LEU	0	0.011	0.000	34.391	0.002	0.002	0.000	0.000	0.000	0.000
310	A	420	ALA	0	0.005	0.015	33.498	0.002	0.002	0.000	0.000	0.000	0.000
311	A	421	SER	0	0.051	0.024	35.211	0.002	0.002	0.000	0.000	0.000	0.000
312	A	422	TYR	0	-0.055	-0.026	38.506	0.002	0.002	0.000	0.000	0.000	0.000
313	A	423	VAL	0	-0.016	0.001	34.816	0.000	0.000	0.000	0.000	0.000	0.000
314	A	424	VAL	0	-0.075	-0.033	38.052	0.002	0.002	0.000	0.000	0.000	0.000
315	A	425	ASP	-1	-0.695	-0.803	37.561	0.005	0.005	0.000	0.000	0.000	0.000
316	A	426	CYS	0	-0.084	-0.045	32.161	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	427	PHE	0	0.009	0.015	33.666	0.004	0.004	0.000	0.000	0.000	0.000
318	A	428	PRO	0	0.034	0.034	30.676	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	429	MET	0	0.014	0.028	32.606	0.000	0.000	0.000	0.000	0.000	0.000
320	A	430	PRO	0	0.070	0.016	32.493	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	431	THR	0	0.021	0.011	33.759	0.001	0.001	0.000	0.000	0.000	0.000
322	A	432	VAL	0	-0.003	0.015	34.623	0.000	0.000	0.000	0.000	0.000	0.000
323	A	433	MET	0	-0.021	-0.005	33.642	0.001	0.001	0.000	0.000	0.000	0.000
324	A	434	GLY	0	0.004	-0.014	33.347	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	435	SER	0	-0.032	-0.026	27.858	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	436	ASP	-1	-0.875	-0.946	23.702	0.001	0.001	0.000	0.000	0.000	0.000
327	A	437	HIS	1	0.839	0.892	21.881	0.020	0.020	0.000	0.000	0.000	0.000
328	A	438	CYS	0	-0.112	-0.023	26.978	0.001	0.001	0.000	0.000	0.000	0.000
329	A	439	PRO	0	-0.001	0.004	29.094	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	440	PHE	0	0.008	0.006	28.333	0.005	0.005	0.000	0.000	0.000	0.000
331	A	441	GLN	0	0.028	-0.020	31.308	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	442	MET	0	0.019	0.018	33.428	0.001	0.001	0.000	0.000	0.000	0.000
333	A	443	TRP	0	-0.029	-0.016	35.474	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	444	MET	0	-0.023	-0.008	37.528	0.000	0.000	0.000	0.000	0.000	0.000
335	A	445	ARG	1	0.945	0.968	39.733	0.009	0.009	0.000	0.000	0.000	0.000
336	A	446	HIS	1	0.856	0.947	42.426	0.016	0.016	0.000	0.000	0.000	0.000
337	A	447	PRO	0	0.026	0.016	44.825	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:90:ILE)