FMO DATABASE

FMODB ID: 2NJ7R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5584203.980267
FMO2-HF: Nuclear repulsion	5448242.715018
FMO2-HF: Total energy	-135961.265249
FMO2-MP2: Total energy	-136351.241658

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.
-0.975	1.345	-0.009	-0.916	-1.397	0.001

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 : 0.002 / q_NPA : -0.006

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	0.056	0.029	3.825	-0.534	1.330	-0.011	-0.859	-0.994	0.001
4	A	93	ALA	0	0.067	0.020	6.595	0.378	0.378	0.000	0.000	0.000	0.000
5	A	94	GLU	-1	-0.929	-0.956	9.115	0.140	0.140	0.000	0.000	0.000	0.000
6	A	95	ALA	0	0.009	0.006	7.375	0.014	0.014	0.000	0.000	0.000	0.000
7	A	96	LEU	0	-0.010	-0.020	5.267	0.091	0.091	0.000	0.000	0.000	0.000
8	A	97	ALA	0	-0.017	-0.001	8.495	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	98	ALA	0	-0.003	-0.004	12.226	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	99	LEU	0	-0.002	0.014	7.379	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	100	ASN	0	-0.024	-0.026	11.143	0.013	0.013	0.000	0.000	0.000	0.000
12	A	101	ALA	0	-0.009	0.022	13.302	-0.054	-0.054	0.000	0.000	0.000	0.000
13	A	102	LYS	1	0.931	0.955	16.636	-0.258	-0.258	0.000	0.000	0.000	0.000
14	A	103	LYS	1	0.939	0.983	19.199	-0.183	-0.183	0.000	0.000	0.000	0.000
15	A	104	SER	0	-0.047	-0.018	21.641	0.005	0.005	0.000	0.000	0.000	0.000
16	A	105	GLU	-1	-0.887	-0.951	24.404	0.095	0.095	0.000	0.000	0.000	0.000
17	A	106	LYS	1	1.020	0.997	26.037	-0.123	-0.123	0.000	0.000	0.000	0.000
18	A	107	GLU	-1	-0.901	-0.917	24.801	0.150	0.150	0.000	0.000	0.000	0.000
19	A	108	ILE	0	-0.018	0.002	22.021	0.001	0.001	0.000	0.000	0.000	0.000
20	A	109	TRP	0	-0.047	-0.030	24.729	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	110	SER	0	-0.037	-0.035	28.624	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	111	ASP	-1	-0.906	-0.955	29.565	0.065	0.065	0.000	0.000	0.000	0.000
23	A	112	VAL	0	-0.089	-0.020	28.082	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	113	VAL	0	0.013	0.016	31.390	0.000	0.000	0.000	0.000	0.000	0.000
25	A	114	PRO	0	0.029	-0.002	33.662	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	115	PHE	0	-0.020	-0.023	33.190	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	116	VAL	0	0.009	0.014	35.254	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	117	ARG	1	0.787	0.895	37.964	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	118	ARG	1	0.964	0.978	38.400	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	119	THR	0	-0.066	-0.054	40.558	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	120	THR	0	-0.004	-0.008	42.409	0.001	0.001	0.000	0.000	0.000	0.000
32	A	121	ASP	-1	-0.776	-0.908	42.481	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	122	SER	0	-0.067	-0.030	44.926	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	123	ASP	-1	-0.849	-0.917	45.239	0.000	0.000	0.000	0.000	0.000	0.000
35	A	124	PHE	0	-0.051	-0.025	42.366	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	125	ASP	-1	-0.718	-0.853	45.786	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	126	PRO	0	0.000	-0.023	46.560	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	127	SER	0	-0.089	-0.046	47.641	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	128	ARG	1	0.851	0.903	47.783	0.009	0.009	0.000	0.000	0.000	0.000
40	A	129	MET	0	-0.072	-0.008	43.057	0.000	0.000	0.000	0.000	0.000	0.000
41	A	130	TYR	0	-0.012	0.010	40.057	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	131	LYS	1	0.808	0.888	38.424	0.012	0.012	0.000	0.000	0.000	0.000
43	A	132	PHE	0	0.003	-0.013	34.224	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	133	ILE	0	0.013	-0.011	32.981	0.003	0.003	0.000	0.000	0.000	0.000
45	A	134	THR	0	0.012	0.031	27.560	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	135	TRP	0	-0.045	-0.050	29.063	0.004	0.004	0.000	0.000	0.000	0.000
47	A	136	ASN	0	0.052	0.031	22.377	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	137	VAL	0	0.002	0.014	26.509	0.006	0.006	0.000	0.000	0.000	0.000
49	A	138	ALA	0	0.042	0.033	25.160	0.003	0.003	0.000	0.000	0.000	0.000
50	A	139	GLY	0	-0.043	-0.033	26.106	0.002	0.002	0.000	0.000	0.000	0.000
51	A	140	LEU	0	0.030	0.030	28.321	0.004	0.004	0.000	0.000	0.000	0.000
52	A	141	ARG	1	0.910	0.949	29.403	0.049	0.049	0.000	0.000	0.000	0.000
53	A	142	GLY	0	-0.030	-0.010	31.430	0.003	0.003	0.000	0.000	0.000	0.000
54	A	143	LEU	0	0.041	0.022	31.979	0.004	0.004	0.000	0.000	0.000	0.000
55	A	144	LEU	0	-0.018	-0.017	33.564	0.002	0.002	0.000	0.000	0.000	0.000
56	A	145	LYS	1	0.933	0.963	34.653	0.027	0.027	0.000	0.000	0.000	0.000
57	A	146	LYS	1	0.917	0.962	34.901	0.009	0.009	0.000	0.000	0.000	0.000
58	A	147	ASN	0	0.024	0.011	37.568	0.001	0.001	0.000	0.000	0.000	0.000
59	A	148	ALA	0	0.061	0.041	39.370	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	149	SER	0	-0.008	-0.014	41.451	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	150	ALA	0	-0.032	0.007	37.064	0.000	0.000	0.000	0.000	0.000	0.000
62	A	151	LEU	0	0.053	0.007	35.077	0.001	0.001	0.000	0.000	0.000	0.000
63	A	152	ARG	1	0.981	0.999	39.049	0.018	0.018	0.000	0.000	0.000	0.000
64	A	153	ALA	0	0.017	0.004	42.131	0.000	0.000	0.000	0.000	0.000	0.000
65	A	154	PHE	0	0.015	0.004	36.181	0.001	0.001	0.000	0.000	0.000	0.000
66	A	155	MET	0	-0.008	-0.008	38.927	0.000	0.000	0.000	0.000	0.000	0.000
67	A	156	GLU	-1	-0.950	-0.953	41.555	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	157	ALA	0	-0.049	-0.025	42.624	0.001	0.001	0.000	0.000	0.000	0.000
69	A	158	GLU	-1	-0.801	-0.894	38.948	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	159	LYS	1	0.946	0.988	42.251	0.011	0.011	0.000	0.000	0.000	0.000
71	A	160	PRO	0	0.019	0.028	38.094	0.000	0.000	0.000	0.000	0.000	0.000
72	A	161	ASP	-1	-0.785	-0.896	39.931	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	162	VAL	0	0.000	0.014	34.723	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	163	LEU	0	-0.015	0.006	33.254	0.002	0.002	0.000	0.000	0.000	0.000
75	A	164	CYS	0	-0.042	-0.004	29.359	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	165	LEU	0	-0.005	-0.003	29.450	0.003	0.003	0.000	0.000	0.000	0.000
77	A	166	GLN	0	0.050	0.006	23.833	0.000	0.000	0.000	0.000	0.000	0.000
78	A	167	GLU	-1	-0.870	-0.930	21.723	-0.045	-0.045	0.000	0.000	0.000	0.000
79	A	168	THR	0	0.003	0.008	24.917	0.005	0.005	0.000	0.000	0.000	0.000
80	A	169	LYS	1	0.889	0.951	23.456	0.049	0.049	0.000	0.000	0.000	0.000
81	A	170	LEU	0	-0.031	-0.006	26.845	0.002	0.002	0.000	0.000	0.000	0.000
82	A	171	ASN	0	0.003	-0.004	28.346	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	172	VAL	0	0.044	0.007	28.792	0.004	0.004	0.000	0.000	0.000	0.000
84	A	173	ASP	-1	-0.808	-0.893	30.786	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	174	GLU	-1	-0.916	-0.946	33.653	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	175	ALA	0	0.006	0.007	35.637	0.002	0.002	0.000	0.000	0.000	0.000
87	A	176	ASP	-1	-0.855	-0.927	37.030	-0.039	-0.039	0.000	0.000	0.000	0.000
88	A	177	ALA	0	-0.007	-0.009	37.222	0.002	0.002	0.000	0.000	0.000	0.000
89	A	178	ASN	0	-0.049	-0.043	33.039	0.004	0.004	0.000	0.000	0.000	0.000
90	A	179	ALA	0	0.021	0.004	36.513	0.001	0.001	0.000	0.000	0.000	0.000
91	A	180	THR	0	-0.043	0.000	39.253	0.003	0.003	0.000	0.000	0.000	0.000
92	A	181	LEU	0	-0.018	0.001	34.575	0.003	0.003	0.000	0.000	0.000	0.000
93	A	182	GLY	0	0.004	-0.012	37.709	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	183	VAL	0	0.040	0.050	38.765	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	184	VAL	0	-0.049	-0.035	40.767	0.002	0.002	0.000	0.000	0.000	0.000
96	A	185	ASP	-1	-0.863	-0.920	43.348	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	186	GLY	0	-0.005	-0.017	45.806	0.001	0.001	0.000	0.000	0.000	0.000
98	A	187	TYR	0	-0.081	-0.069	40.543	0.000	0.000	0.000	0.000	0.000	0.000
99	A	188	SER	0	0.020	0.028	41.121	0.000	0.000	0.000	0.000	0.000	0.000
100	A	189	PHE	0	-0.037	-0.031	36.080	0.001	0.001	0.000	0.000	0.000	0.000
101	A	190	VAL	0	0.037	0.031	33.426	0.000	0.000	0.000	0.000	0.000	0.000
102	A	191	ASP	-1	-0.764	-0.888	32.172	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	192	HIS	0	-0.091	-0.027	25.191	0.005	0.005	0.000	0.000	0.000	0.000
104	A	193	PRO	0	0.000	0.002	27.360	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	194	CYS	0	-0.034	0.006	22.469	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	195	ALA	0	-0.001	0.001	24.783	0.006	0.006	0.000	0.000	0.000	0.000
107	A	196	PHE	0	0.011	0.001	16.787	0.005	0.005	0.000	0.000	0.000	0.000
108	A	197	LYS	1	0.909	0.950	17.745	0.125	0.125	0.000	0.000	0.000	0.000
109	A	198	ARG	1	0.905	0.948	22.735	0.069	0.069	0.000	0.000	0.000	0.000
110	A	199	GLY	0	-0.032	-0.010	24.778	0.001	0.001	0.000	0.000	0.000	0.000
111	A	200	TYR	0	-0.070	-0.049	16.449	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	201	SER	0	0.009	-0.005	20.563	0.000	0.000	0.000	0.000	0.000	0.000
113	A	202	GLY	0	0.035	0.022	22.290	0.010	0.010	0.000	0.000	0.000	0.000
114	A	203	THR	0	-0.028	-0.007	25.490	0.008	0.008	0.000	0.000	0.000	0.000
115	A	204	ARG	1	0.810	0.879	27.357	0.041	0.041	0.000	0.000	0.000	0.000
116	A	205	THR	0	0.011	0.010	31.026	0.001	0.001	0.000	0.000	0.000	0.000
117	A	206	TYR	0	-0.055	-0.038	33.279	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	207	MET	0	0.012	-0.011	36.798	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	208	LYS	1	0.882	0.968	39.365	0.020	0.020	0.000	0.000	0.000	0.000
120	A	209	ASN	0	0.044	0.000	42.749	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	210	SER	0	0.007	-0.005	45.479	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	211	THR	0	0.022	0.000	43.809	0.000	0.000	0.000	0.000	0.000	0.000
123	A	212	THR	0	-0.019	-0.040	39.259	0.000	0.000	0.000	0.000	0.000	0.000
124	A	213	VAL	0	-0.035	0.007	41.979	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	214	LYS	1	0.958	0.962	43.609	0.024	0.024	0.000	0.000	0.000	0.000
126	A	215	GLY	0	-0.022	-0.001	46.817	0.000	0.000	0.000	0.000	0.000	0.000
127	A	216	LEU	0	-0.034	-0.008	40.808	0.000	0.000	0.000	0.000	0.000	0.000
128	A	217	HIS	1	0.855	0.939	42.429	0.029	0.029	0.000	0.000	0.000	0.000
129	A	218	ALA	0	0.004	0.022	38.942	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	219	ARG	1	0.933	0.987	37.977	0.052	0.052	0.000	0.000	0.000	0.000
131	A	220	CYS	0	-0.044	-0.025	33.776	0.000	0.000	0.000	0.000	0.000	0.000
132	A	221	THR	0	0.000	0.012	31.172	0.001	0.001	0.000	0.000	0.000	0.000
133	A	222	ARG	1	0.873	0.922	28.622	0.072	0.072	0.000	0.000	0.000	0.000
134	A	223	GLY	0	-0.009	0.000	25.210	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	224	PHE	0	-0.010	-0.011	20.104	0.004	0.004	0.000	0.000	0.000	0.000
136	A	225	ALA	0	0.034	0.026	26.000	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	226	LEU	0	-0.005	-0.016	29.825	0.003	0.003	0.000	0.000	0.000	0.000
138	A	227	PRO	0	-0.047	-0.039	32.816	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	228	SER	0	-0.054	-0.053	36.164	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	229	GLU	-1	-0.941	-0.956	38.818	-0.053	-0.053	0.000	0.000	0.000	0.000
141	A	241	LEU	0	0.007	0.002	39.449	0.000	0.000	0.000	0.000	0.000	0.000
142	A	242	VAL	0	-0.028	-0.019	34.210	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	243	GLU	-1	-0.763	-0.847	34.866	-0.061	-0.061	0.000	0.000	0.000	0.000
144	A	244	GLY	0	0.030	0.018	32.245	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	245	ALA	0	0.000	-0.009	29.999	0.003	0.003	0.000	0.000	0.000	0.000
146	A	246	GLY	0	0.004	0.002	27.614	0.000	0.000	0.000	0.000	0.000	0.000
147	A	247	ASP	-1	-0.753	-0.862	21.823	-0.131	-0.131	0.000	0.000	0.000	0.000
148	A	248	GLU	-1	-0.832	-0.929	19.849	-0.168	-0.168	0.000	0.000	0.000	0.000
149	A	249	GLU	-1	-0.883	-0.955	16.712	-0.196	-0.196	0.000	0.000	0.000	0.000
150	A	250	GLY	0	0.016	-0.005	21.309	0.008	0.008	0.000	0.000	0.000	0.000
151	A	251	ARG	1	0.767	0.881	17.121	0.158	0.158	0.000	0.000	0.000	0.000
152	A	252	VAL	0	0.028	0.019	22.170	0.006	0.006	0.000	0.000	0.000	0.000
153	A	253	LEU	0	-0.019	-0.002	24.766	0.000	0.000	0.000	0.000	0.000	0.000
154	A	254	THR	0	0.012	-0.007	28.521	0.003	0.003	0.000	0.000	0.000	0.000
155	A	255	THR	0	0.003	-0.011	30.669	0.002	0.002	0.000	0.000	0.000	0.000
156	A	256	PHE	0	-0.045	-0.038	32.130	0.001	0.001	0.000	0.000	0.000	0.000
157	A	257	LEU	0	-0.009	-0.011	36.451	0.003	0.003	0.000	0.000	0.000	0.000
158	A	258	SER	0	0.027	-0.007	39.280	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	259	PRO	0	0.004	-0.001	42.483	0.000	0.000	0.000	0.000	0.000	0.000
160	A	260	ASP	-1	-0.873	-0.933	45.703	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	261	PRO	0	-0.029	-0.012	44.083	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	262	ASP	-1	-0.869	-0.907	44.292	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	263	SER	0	-0.079	-0.064	45.970	0.001	0.001	0.000	0.000	0.000	0.000
164	A	264	ALA	0	-0.004	0.018	49.389	0.001	0.001	0.000	0.000	0.000	0.000
165	A	265	SER	0	-0.044	-0.042	49.889	0.002	0.002	0.000	0.000	0.000	0.000
166	A	266	SER	0	0.034	0.041	46.409	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	267	SER	0	-0.010	-0.013	45.475	0.001	0.001	0.000	0.000	0.000	0.000
168	A	268	SER	0	-0.080	-0.042	41.364	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	269	ARG	1	0.923	0.982	38.391	0.047	0.047	0.000	0.000	0.000	0.000
170	A	270	ILE	0	0.000	-0.009	34.963	0.000	0.000	0.000	0.000	0.000	0.000
171	A	271	ALA	0	0.024	0.022	31.970	0.000	0.000	0.000	0.000	0.000	0.000
172	A	272	LEU	0	-0.011	-0.010	30.684	0.000	0.000	0.000	0.000	0.000	0.000
173	A	273	VAL	0	-0.001	-0.007	25.990	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	274	ASN	0	-0.028	-0.023	27.274	0.001	0.001	0.000	0.000	0.000	0.000
175	A	275	THR	0	0.026	0.008	21.213	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	276	TYR	0	-0.038	-0.024	19.170	0.003	0.003	0.000	0.000	0.000	0.000
177	A	277	VAL	0	0.024	0.032	15.514	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	278	ALA	0	-0.009	0.002	13.799	0.013	0.013	0.000	0.000	0.000	0.000
179	A	279	ASN	0	0.065	0.032	13.218	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	280	SER	0	0.028	-0.011	7.985	-0.060	-0.060	0.000	0.000	0.000	0.000
181	A	281	GLY	0	-0.071	-0.031	8.431	-0.038	-0.038	0.000	0.000	0.000	0.000
182	A	282	MET	0	-0.005	-0.020	9.931	0.018	0.018	0.000	0.000	0.000	0.000
183	A	283	GLY	0	0.014	0.009	8.101	0.042	0.042	0.000	0.000	0.000	0.000
184	A	284	LEU	0	0.021	0.022	5.302	0.045	0.045	0.000	0.000	0.000	0.000
185	A	285	THR	0	-0.009	-0.003	4.685	-0.269	-0.181	-0.001	-0.003	-0.085	0.000
186	A	286	ARG	1	0.937	0.954	5.790	0.067	0.067	0.000	0.000	0.000	0.000
187	A	287	LEU	0	0.036	0.030	4.177	-0.126	0.015	-0.001	-0.014	-0.127	0.000
188	A	288	PRO	0	0.034	0.014	3.585	-0.188	0.039	0.004	-0.040	-0.191	0.000
189	A	289	TYR	0	0.026	0.021	6.202	0.082	0.082	0.000	0.000	0.000	0.000
190	A	290	ARG	1	0.841	0.896	9.182	0.208	0.208	0.000	0.000	0.000	0.000
191	A	291	VAL	0	0.018	-0.001	8.228	0.046	0.046	0.000	0.000	0.000	0.000
192	A	292	GLN	0	-0.020	-0.006	6.541	0.056	0.056	0.000	0.000	0.000	0.000
193	A	293	SER	0	-0.020	0.003	10.839	0.044	0.044	0.000	0.000	0.000	0.000
194	A	294	PHE	0	0.007	-0.009	13.176	0.046	0.046	0.000	0.000	0.000	0.000
195	A	295	ASP	-1	-0.794	-0.874	13.875	-0.184	-0.184	0.000	0.000	0.000	0.000
196	A	296	PRO	0	-0.048	-0.022	13.760	0.037	0.037	0.000	0.000	0.000	0.000
197	A	297	SER	0	0.018	0.018	16.736	0.025	0.025	0.000	0.000	0.000	0.000
198	A	298	MET	0	-0.038	-0.008	18.602	0.019	0.019	0.000	0.000	0.000	0.000
199	A	299	ARG	1	0.890	0.930	15.255	0.221	0.221	0.000	0.000	0.000	0.000
200	A	300	GLU	-1	-0.817	-0.859	21.096	-0.119	-0.119	0.000	0.000	0.000	0.000
201	A	301	TYR	0	0.030	0.046	23.048	0.014	0.014	0.000	0.000	0.000	0.000
202	A	302	LEU	0	0.012	-0.005	23.000	0.012	0.012	0.000	0.000	0.000	0.000
203	A	303	HIS	0	-0.002	0.007	25.503	0.011	0.011	0.000	0.000	0.000	0.000
204	A	304	ARG	1	0.818	0.853	25.638	0.127	0.127	0.000	0.000	0.000	0.000
205	A	305	LEU	0	-0.027	-0.014	27.938	0.008	0.008	0.000	0.000	0.000	0.000
206	A	306	ASP	-1	-0.792	-0.880	30.016	-0.048	-0.048	0.000	0.000	0.000	0.000
207	A	307	THR	0	-0.054	-0.013	31.049	0.004	0.004	0.000	0.000	0.000	0.000
208	A	308	TRP	0	0.064	0.031	33.270	0.005	0.005	0.000	0.000	0.000	0.000
209	A	309	ALA	0	-0.043	-0.030	34.753	0.005	0.005	0.000	0.000	0.000	0.000
210	A	310	THR	0	-0.041	-0.038	35.380	0.006	0.006	0.000	0.000	0.000	0.000
211	A	311	GLU	-1	-0.941	-0.978	35.841	-0.055	-0.055	0.000	0.000	0.000	0.000
212	A	312	ASN	0	-0.040	-0.002	37.950	0.002	0.002	0.000	0.000	0.000	0.000
213	A	313	ALA	0	-0.031	0.012	40.135	0.002	0.002	0.000	0.000	0.000	0.000
214	A	314	ALA	0	-0.018	-0.012	41.405	0.003	0.003	0.000	0.000	0.000	0.000
215	A	325	SER	0	0.012	0.013	38.972	0.000	0.000	0.000	0.000	0.000	0.000
216	A	326	SER	0	-0.015	-0.015	39.701	0.000	0.000	0.000	0.000	0.000	0.000
217	A	327	PRO	0	0.017	0.034	39.198	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	328	HIS	1	0.855	0.892	38.354	0.033	0.033	0.000	0.000	0.000	0.000
219	A	329	GLY	0	0.057	0.019	34.305	0.001	0.001	0.000	0.000	0.000	0.000
220	A	330	PHE	0	-0.016	-0.006	26.921	0.000	0.000	0.000	0.000	0.000	0.000
221	A	331	ILE	0	-0.003	-0.005	30.343	0.004	0.004	0.000	0.000	0.000	0.000
222	A	332	TRP	0	0.026	-0.001	19.565	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	333	ALA	0	0.003	-0.007	26.633	0.006	0.006	0.000	0.000	0.000	0.000
224	A	334	GLY	0	0.039	0.022	24.843	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	335	ASP	-1	-0.815	-0.885	20.321	-0.041	-0.041	0.000	0.000	0.000	0.000
226	A	336	LEU	0	-0.001	-0.031	19.641	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	337	ASN	0	-0.055	-0.034	15.343	0.001	0.001	0.000	0.000	0.000	0.000
228	A	338	VAL	0	0.029	0.025	15.232	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	339	ALA	0	0.021	0.026	16.869	0.000	0.000	0.000	0.000	0.000	0.000
230	A	340	GLU	-1	-0.782	-0.897	18.067	0.044	0.044	0.000	0.000	0.000	0.000
231	A	341	ARG	1	0.873	0.938	19.383	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	342	ASP	-1	-0.813	-0.922	19.434	0.137	0.137	0.000	0.000	0.000	0.000
233	A	343	TYR	0	0.011	0.000	21.065	0.009	0.009	0.000	0.000	0.000	0.000
234	A	344	ASP	-1	-0.796	-0.882	21.370	0.022	0.022	0.000	0.000	0.000	0.000
235	A	345	ARG	1	0.850	0.923	16.833	-0.139	-0.139	0.000	0.000	0.000	0.000
236	A	346	TYR	0	-0.029	0.010	21.210	0.009	0.009	0.000	0.000	0.000	0.000
237	A	347	TYR	0	0.018	-0.030	21.668	0.014	0.014	0.000	0.000	0.000	0.000
238	A	348	ALA	0	0.008	-0.019	20.979	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	349	GLY	0	-0.005	0.016	19.737	0.016	0.016	0.000	0.000	0.000	0.000
240	A	350	THR	0	-0.006	-0.007	16.205	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	351	PHE	0	0.109	0.036	16.908	0.002	0.002	0.000	0.000	0.000	0.000
242	A	352	LYS	1	0.922	0.966	10.538	-0.836	-0.836	0.000	0.000	0.000	0.000
243	A	353	SER	0	0.011	-0.003	12.666	0.020	0.020	0.000	0.000	0.000	0.000
244	A	354	MET	0	-0.050	0.006	14.097	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	355	GLN	0	-0.061	-0.036	11.786	-0.052	-0.052	0.000	0.000	0.000	0.000
246	A	356	GLU	-1	-0.922	-0.975	9.053	0.607	0.607	0.000	0.000	0.000	0.000
247	A	357	CYS	0	-0.072	-0.021	10.018	-0.054	-0.054	0.000	0.000	0.000	0.000
248	A	358	SER	0	-0.037	-0.037	10.609	0.009	0.009	0.000	0.000	0.000	0.000
249	A	359	GLY	0	0.012	0.008	11.555	0.003	0.003	0.000	0.000	0.000	0.000
250	A	360	PHE	0	-0.056	-0.051	13.041	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	361	ALA	0	0.026	0.036	8.230	0.059	0.059	0.000	0.000	0.000	0.000
252	A	362	PRO	0	-0.010	-0.014	8.549	-0.073	-0.073	0.000	0.000	0.000	0.000
253	A	363	GLU	-1	-0.772	-0.909	5.575	0.085	0.085	0.000	0.000	0.000	0.000
254	A	364	GLU	-1	-0.768	-0.857	9.455	-0.115	-0.115	0.000	0.000	0.000	0.000
255	A	365	ARG	1	0.841	0.930	11.796	-0.137	-0.137	0.000	0.000	0.000	0.000
256	A	366	MET	0	-0.027	-0.010	10.404	0.004	0.004	0.000	0.000	0.000	0.000
257	A	367	SER	0	0.021	-0.011	12.521	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	368	PHE	0	0.013	0.004	14.478	0.000	0.000	0.000	0.000	0.000	0.000
259	A	369	ARG	1	0.852	0.898	16.831	-0.042	-0.042	0.000	0.000	0.000	0.000
260	A	370	GLU	-1	-0.902	-0.943	16.354	-0.175	-0.175	0.000	0.000	0.000	0.000
261	A	371	THR	0	-0.018	0.008	18.577	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	372	MET	0	-0.036	0.014	20.341	0.006	0.006	0.000	0.000	0.000	0.000
263	A	373	GLN	0	0.038	0.027	21.904	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	374	ARG	1	0.888	0.926	20.299	0.135	0.135	0.000	0.000	0.000	0.000
265	A	375	THR	0	-0.037	-0.030	23.504	0.003	0.003	0.000	0.000	0.000	0.000
266	A	376	ASN	0	0.002	0.015	25.933	0.009	0.009	0.000	0.000	0.000	0.000
267	A	377	SER	0	-0.017	-0.019	25.943	0.004	0.004	0.000	0.000	0.000	0.000
268	A	378	VAL	0	0.001	-0.001	26.734	0.003	0.003	0.000	0.000	0.000	0.000
269	A	379	ASP	-1	-0.731	-0.855	24.839	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	380	ILE	0	-0.002	-0.013	26.901	0.006	0.006	0.000	0.000	0.000	0.000
271	A	381	PHE	0	0.012	0.009	28.488	0.004	0.004	0.000	0.000	0.000	0.000
272	A	382	ARG	1	0.751	0.859	25.946	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	383	GLN	0	0.018	0.007	29.165	0.004	0.004	0.000	0.000	0.000	0.000
274	A	384	LEU	0	-0.048	-0.005	31.858	0.002	0.002	0.000	0.000	0.000	0.000
275	A	385	TYR	0	-0.060	-0.068	32.241	0.004	0.004	0.000	0.000	0.000	0.000
276	A	386	PRO	0	0.006	0.020	29.928	0.003	0.003	0.000	0.000	0.000	0.000
277	A	387	GLN	0	0.008	-0.003	29.096	0.001	0.001	0.000	0.000	0.000	0.000
278	A	388	ALA	0	0.001	0.023	30.935	0.003	0.003	0.000	0.000	0.000	0.000
279	A	389	GLY	0	0.009	0.013	29.566	0.001	0.001	0.000	0.000	0.000	0.000
280	A	390	PRO	0	0.009	0.009	28.936	0.001	0.001	0.000	0.000	0.000	0.000
281	A	391	VAL	0	0.006	-0.016	28.447	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	392	TYR	0	-0.056	-0.027	25.122	0.003	0.003	0.000	0.000	0.000	0.000
283	A	393	SER	0	-0.006	-0.059	24.769	0.000	0.000	0.000	0.000	0.000	0.000
284	A	394	PHE	0	-0.014	0.014	20.200	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	395	TRP	0	-0.009	-0.012	24.527	0.008	0.008	0.000	0.000	0.000	0.000
286	A	396	SER	0	0.001	0.001	21.022	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	397	GLN	0	0.058	0.004	23.190	0.001	0.001	0.000	0.000	0.000	0.000
288	A	398	ARG	1	0.927	0.985	19.199	-0.028	-0.028	0.000	0.000	0.000	0.000
289	A	399	ILE	0	-0.001	0.015	22.838	0.006	0.006	0.000	0.000	0.000	0.000
290	A	400	ASN	0	0.035	0.006	25.303	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	401	GLY	0	0.008	-0.010	26.479	0.002	0.002	0.000	0.000	0.000	0.000
292	A	402	ARG	1	0.925	0.963	27.393	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	403	PRO	0	0.002	0.001	29.983	0.001	0.001	0.000	0.000	0.000	0.000
294	A	404	ARG	1	0.945	0.976	27.530	-0.059	-0.059	0.000	0.000	0.000	0.000
295	A	405	ASN	0	0.028	0.027	29.829	0.000	0.000	0.000	0.000	0.000	0.000
296	A	406	LEU	0	-0.024	0.009	25.467	0.003	0.003	0.000	0.000	0.000	0.000
297	A	407	GLY	0	-0.005	-0.024	23.730	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	408	TRP	0	0.002	-0.012	15.331	0.011	0.011	0.000	0.000	0.000	0.000
299	A	409	ARG	1	0.859	0.918	22.472	-0.015	-0.015	0.000	0.000	0.000	0.000
300	A	410	LEU	0	-0.033	-0.012	18.109	0.001	0.001	0.000	0.000	0.000	0.000
301	A	411	ASP	-1	-0.809	-0.848	21.516	-0.032	-0.032	0.000	0.000	0.000	0.000
302	A	412	TYR	0	-0.067	-0.035	20.774	0.008	0.008	0.000	0.000	0.000	0.000
303	A	413	PHE	0	0.039	0.000	25.741	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	414	VAL	0	-0.007	-0.001	23.853	0.006	0.006	0.000	0.000	0.000	0.000
305	A	415	VAL	0	-0.001	0.009	27.238	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	416	SER	0	0.065	0.051	29.919	0.001	0.001	0.000	0.000	0.000	0.000
307	A	417	SER	0	0.061	0.007	31.008	0.006	0.006	0.000	0.000	0.000	0.000
308	A	418	ARG	1	0.693	0.831	32.578	0.049	0.049	0.000	0.000	0.000	0.000
309	A	419	LEU	0	0.006	-0.007	34.178	0.002	0.002	0.000	0.000	0.000	0.000
310	A	420	ALA	0	0.030	0.024	33.562	0.002	0.002	0.000	0.000	0.000	0.000
311	A	421	SER	0	0.012	0.005	35.218	0.002	0.002	0.000	0.000	0.000	0.000
312	A	422	TYR	0	-0.035	-0.013	38.546	0.002	0.002	0.000	0.000	0.000	0.000
313	A	423	VAL	0	-0.034	-0.009	34.790	0.000	0.000	0.000	0.000	0.000	0.000
314	A	424	VAL	0	-0.066	-0.022	38.047	0.002	0.002	0.000	0.000	0.000	0.000
315	A	425	ASP	-1	-0.697	-0.794	37.538	0.004	0.004	0.000	0.000	0.000	0.000
316	A	426	CYS	0	-0.077	-0.034	31.956	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	427	PHE	0	0.007	0.011	33.574	0.004	0.004	0.000	0.000	0.000	0.000
318	A	428	PRO	0	0.038	0.035	30.610	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	429	MET	0	0.012	0.022	32.521	0.000	0.000	0.000	0.000	0.000	0.000
320	A	430	PRO	0	0.063	0.015	32.440	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	431	THR	0	0.003	-0.005	33.654	0.001	0.001	0.000	0.000	0.000	0.000
322	A	432	VAL	0	0.007	0.021	34.699	0.000	0.000	0.000	0.000	0.000	0.000
323	A	433	MET	0	-0.031	-0.020	33.547	0.000	0.000	0.000	0.000	0.000	0.000
324	A	434	GLY	0	-0.002	-0.013	33.268	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	435	SER	0	-0.024	-0.024	27.786	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	436	ASP	-1	-0.887	-0.957	23.863	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	437	HIS	1	0.850	0.899	21.893	0.027	0.027	0.000	0.000	0.000	0.000
328	A	438	CYS	0	-0.110	-0.034	26.887	0.001	0.001	0.000	0.000	0.000	0.000
329	A	439	PRO	0	-0.001	0.005	29.015	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	440	PHE	0	0.022	0.009	28.489	0.005	0.005	0.000	0.000	0.000	0.000
331	A	441	GLN	0	0.023	-0.015	31.243	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	442	MET	0	0.010	0.015	33.452	0.001	0.001	0.000	0.000	0.000	0.000
333	A	443	TRP	0	-0.035	-0.020	35.431	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	444	MET	0	-0.015	-0.010	37.777	0.000	0.000	0.000	0.000	0.000	0.000
335	A	445	ARG	1	0.968	0.986	39.712	0.010	0.010	0.000	0.000	0.000	0.000
336	A	446	HIS	1	0.899	0.964	42.419	0.017	0.017	0.000	0.000	0.000	0.000
337	A	447	PRO	0	0.022	0.015	44.822	0.001	0.001	0.000	0.000	0.000	0.000

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