FMO DATABASE

FMODB ID: ZV6RN

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	OptAll
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	-5596374.244146
FMO2-HF: Nuclear repulsion	5460410.374173
FMO2-HF: Total energy	-135963.869973
FMO2-MP2: Total energy	-136353.802368

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.
-0.424	1.529	-0.011	-0.821	-1.119	0.003

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 : 0.014 / q_NPA : -0.003

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	0.068	0.033	3.897	0.038	1.634	-0.010	-0.784	-0.801	0.003
4	A	93	ALA	0	0.046	0.012	6.430	0.352	0.352	0.000	0.000	0.000	0.000
5	A	94	GLU	-1	-0.921	-0.950	8.804	0.038	0.038	0.000	0.000	0.000	0.000
6	A	95	ALA	0	0.017	0.007	7.595	0.022	0.022	0.000	0.000	0.000	0.000
7	A	96	LEU	0	-0.004	-0.012	5.690	0.007	0.007	0.000	0.000	0.000	0.000
8	A	97	ALA	0	0.008	0.006	8.350	-0.064	-0.064	0.000	0.000	0.000	0.000
9	A	98	ALA	0	0.016	0.003	12.001	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	99	LEU	0	-0.036	-0.008	7.504	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	100	ASN	0	-0.027	-0.024	10.281	0.006	0.006	0.000	0.000	0.000	0.000
12	A	101	ALA	0	0.002	0.012	13.260	-0.049	-0.049	0.000	0.000	0.000	0.000
13	A	102	LYS	1	0.910	0.954	16.530	-0.248	-0.248	0.000	0.000	0.000	0.000
14	A	103	LYS	1	0.893	0.956	18.761	-0.174	-0.174	0.000	0.000	0.000	0.000
15	A	104	SER	0	-0.037	-0.010	21.462	0.006	0.006	0.000	0.000	0.000	0.000
16	A	105	GLU	-1	-0.864	-0.945	24.257	0.088	0.088	0.000	0.000	0.000	0.000
17	A	106	LYS	1	0.934	0.935	25.682	-0.118	-0.118	0.000	0.000	0.000	0.000
18	A	107	GLU	-1	-0.831	-0.885	24.834	0.125	0.125	0.000	0.000	0.000	0.000
19	A	108	ILE	0	-0.059	-0.028	21.626	0.004	0.004	0.000	0.000	0.000	0.000
20	A	109	TRP	0	-0.011	-0.013	24.988	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	110	SER	0	-0.028	-0.013	28.803	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	111	ASP	-1	-0.925	-0.951	29.872	0.058	0.058	0.000	0.000	0.000	0.000
23	A	112	VAL	0	-0.069	-0.012	28.449	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	113	VAL	0	0.022	0.011	31.861	0.001	0.001	0.000	0.000	0.000	0.000
25	A	114	PRO	0	0.024	0.000	34.107	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	115	PHE	0	-0.023	-0.015	33.722	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	116	VAL	0	0.013	0.010	35.709	0.000	0.000	0.000	0.000	0.000	0.000
28	A	117	ARG	1	0.753	0.867	38.456	0.000	0.000	0.000	0.000	0.000	0.000
29	A	118	ARG	1	0.914	0.950	37.560	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	119	THR	0	-0.042	-0.032	41.185	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	120	THR	0	-0.014	-0.022	43.105	0.001	0.001	0.000	0.000	0.000	0.000
32	A	121	ASP	-1	-0.791	-0.905	42.950	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	122	SER	0	-0.041	-0.030	45.645	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	123	ASP	-1	-0.816	-0.870	45.962	0.000	0.000	0.000	0.000	0.000	0.000
35	A	124	PHE	0	-0.054	-0.031	42.908	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	125	ASP	-1	-0.709	-0.821	46.663	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	126	PRO	0	0.010	-0.013	47.257	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	127	SER	0	-0.089	-0.059	48.341	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	128	ARG	1	0.847	0.891	48.481	0.009	0.009	0.000	0.000	0.000	0.000
40	A	129	MET	0	-0.047	0.013	43.666	0.000	0.000	0.000	0.000	0.000	0.000
41	A	130	TYR	0	-0.005	0.009	40.926	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	131	LYS	1	0.834	0.912	39.440	0.012	0.012	0.000	0.000	0.000	0.000
43	A	132	PHE	0	-0.005	-0.011	35.092	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	133	ILE	0	0.001	-0.009	34.008	0.003	0.003	0.000	0.000	0.000	0.000
45	A	134	THR	0	0.014	0.013	28.497	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	135	TRP	0	-0.029	-0.025	29.280	0.004	0.004	0.000	0.000	0.000	0.000
47	A	136	ASN	0	0.012	0.000	22.786	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	137	VAL	0	0.023	0.014	26.818	0.006	0.006	0.000	0.000	0.000	0.000
49	A	138	ALA	0	0.023	0.016	25.534	0.003	0.003	0.000	0.000	0.000	0.000
50	A	139	GLY	0	0.054	0.023	26.486	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	140	LEU	0	0.000	0.031	28.657	0.004	0.004	0.000	0.000	0.000	0.000
52	A	141	ARG	1	0.840	0.894	30.499	0.043	0.043	0.000	0.000	0.000	0.000
53	A	142	GLY	0	-0.035	-0.012	31.911	0.002	0.002	0.000	0.000	0.000	0.000
54	A	143	LEU	0	0.034	0.022	32.515	0.003	0.003	0.000	0.000	0.000	0.000
55	A	144	LEU	0	0.015	0.006	34.131	0.002	0.002	0.000	0.000	0.000	0.000
56	A	145	LYS	1	0.947	0.981	35.668	0.021	0.021	0.000	0.000	0.000	0.000
57	A	146	LYS	1	0.853	0.920	35.059	0.008	0.008	0.000	0.000	0.000	0.000
58	A	147	ASN	0	0.047	0.020	37.955	0.001	0.001	0.000	0.000	0.000	0.000
59	A	148	ALA	0	0.061	0.043	39.688	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	149	SER	0	0.011	0.001	41.646	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	150	ALA	0	-0.011	0.013	37.732	0.000	0.000	0.000	0.000	0.000	0.000
62	A	151	LEU	0	0.041	0.014	35.472	0.001	0.001	0.000	0.000	0.000	0.000
63	A	152	ARG	1	0.940	0.967	39.428	0.016	0.016	0.000	0.000	0.000	0.000
64	A	153	ALA	0	0.022	0.008	42.722	0.000	0.000	0.000	0.000	0.000	0.000
65	A	154	PHE	0	0.007	0.003	37.447	0.001	0.001	0.000	0.000	0.000	0.000
66	A	155	MET	0	-0.007	-0.003	38.846	0.000	0.000	0.000	0.000	0.000	0.000
67	A	156	GLU	-1	-0.873	-0.919	42.353	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	157	ALA	0	-0.014	0.001	43.348	0.001	0.001	0.000	0.000	0.000	0.000
69	A	158	GLU	-1	-0.833	-0.906	39.402	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	159	LYS	1	0.832	0.901	42.861	0.010	0.010	0.000	0.000	0.000	0.000
71	A	160	PRO	0	0.023	0.026	38.990	0.000	0.000	0.000	0.000	0.000	0.000
72	A	161	ASP	-1	-0.765	-0.866	40.756	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	162	VAL	0	-0.001	0.011	35.157	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	163	LEU	0	-0.005	0.006	33.895	0.002	0.002	0.000	0.000	0.000	0.000
75	A	164	CYS	0	-0.027	-0.005	29.967	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	165	LEU	0	0.010	0.007	30.312	0.003	0.003	0.000	0.000	0.000	0.000
77	A	166	GLN	0	0.033	0.000	24.778	0.000	0.000	0.000	0.000	0.000	0.000
78	A	167	GLU	-1	-0.776	-0.857	21.829	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	168	THR	0	-0.023	-0.014	25.407	0.005	0.005	0.000	0.000	0.000	0.000
80	A	169	LYS	1	0.768	0.878	23.318	0.044	0.044	0.000	0.000	0.000	0.000
81	A	170	LEU	0	-0.035	-0.005	27.441	0.003	0.003	0.000	0.000	0.000	0.000
82	A	171	ASN	0	-0.013	-0.020	28.582	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	172	VAL	0	0.035	0.006	29.001	0.004	0.004	0.000	0.000	0.000	0.000
84	A	173	ASP	-1	-0.754	-0.834	30.849	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	174	GLU	-1	-0.780	-0.842	33.247	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	175	ALA	0	0.013	0.001	35.548	0.002	0.002	0.000	0.000	0.000	0.000
87	A	176	ASP	-1	-0.827	-0.913	37.045	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	177	ALA	0	-0.012	0.007	37.547	0.002	0.002	0.000	0.000	0.000	0.000
89	A	178	ASN	0	-0.052	-0.040	33.224	0.003	0.003	0.000	0.000	0.000	0.000
90	A	179	ALA	0	0.017	0.005	36.402	0.001	0.001	0.000	0.000	0.000	0.000
91	A	180	THR	0	-0.029	-0.022	39.259	0.002	0.002	0.000	0.000	0.000	0.000
92	A	181	LEU	0	-0.037	-0.006	34.882	0.003	0.003	0.000	0.000	0.000	0.000
93	A	182	GLY	0	-0.012	-0.008	38.309	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	183	VAL	0	0.038	0.038	39.359	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	184	VAL	0	-0.056	-0.037	40.994	0.002	0.002	0.000	0.000	0.000	0.000
96	A	185	ASP	-1	-0.850	-0.918	43.679	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	186	GLY	0	-0.003	-0.005	46.309	0.000	0.000	0.000	0.000	0.000	0.000
98	A	187	TYR	0	-0.082	-0.066	41.064	0.000	0.000	0.000	0.000	0.000	0.000
99	A	188	SER	0	0.030	0.011	41.948	0.000	0.000	0.000	0.000	0.000	0.000
100	A	189	PHE	0	-0.056	-0.039	36.391	0.001	0.001	0.000	0.000	0.000	0.000
101	A	190	VAL	0	0.029	0.026	33.764	0.000	0.000	0.000	0.000	0.000	0.000
102	A	191	ASP	-1	-0.741	-0.849	32.502	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	192	HIS	0	-0.053	-0.031	25.396	0.005	0.005	0.000	0.000	0.000	0.000
104	A	193	PRO	0	0.015	0.024	27.774	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	194	CYS	0	-0.038	-0.010	22.967	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	195	ALA	0	0.002	-0.006	24.588	0.006	0.006	0.000	0.000	0.000	0.000
107	A	196	PHE	0	0.073	0.031	16.797	0.006	0.006	0.000	0.000	0.000	0.000
108	A	197	LYS	1	0.792	0.883	17.885	0.121	0.121	0.000	0.000	0.000	0.000
109	A	198	ARG	1	0.834	0.889	23.202	0.057	0.057	0.000	0.000	0.000	0.000
110	A	199	GLY	0	-0.021	-0.013	24.672	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	200	TYR	0	-0.029	-0.018	17.125	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	201	SER	0	-0.019	-0.028	20.769	0.000	0.000	0.000	0.000	0.000	0.000
113	A	202	GLY	0	0.044	0.034	22.689	0.008	0.008	0.000	0.000	0.000	0.000
114	A	203	THR	0	-0.033	-0.024	25.839	0.007	0.007	0.000	0.000	0.000	0.000
115	A	204	ARG	1	0.787	0.841	27.794	0.037	0.037	0.000	0.000	0.000	0.000
116	A	205	THR	0	0.010	0.015	31.534	0.002	0.002	0.000	0.000	0.000	0.000
117	A	206	TYR	0	-0.010	-0.013	33.700	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	207	MET	0	0.006	-0.007	37.305	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	208	LYS	1	0.855	0.932	39.925	0.019	0.019	0.000	0.000	0.000	0.000
120	A	209	ASN	0	0.036	0.010	43.372	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	210	SER	0	-0.006	0.001	46.156	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	211	THR	0	-0.005	-0.030	44.343	0.000	0.000	0.000	0.000	0.000	0.000
123	A	212	THR	0	-0.038	-0.031	39.836	0.000	0.000	0.000	0.000	0.000	0.000
124	A	213	VAL	0	0.008	0.006	42.407	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	214	LYS	1	0.942	0.972	44.097	0.022	0.022	0.000	0.000	0.000	0.000
126	A	215	GLY	0	-0.012	0.002	47.204	0.000	0.000	0.000	0.000	0.000	0.000
127	A	216	LEU	0	-0.052	-0.029	41.251	0.000	0.000	0.000	0.000	0.000	0.000
128	A	217	HIS	1	0.838	0.921	42.808	0.027	0.027	0.000	0.000	0.000	0.000
129	A	218	ALA	0	0.006	0.015	39.491	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	219	ARG	1	0.761	0.855	38.384	0.050	0.050	0.000	0.000	0.000	0.000
131	A	220	CYS	0	-0.042	-0.021	34.211	0.001	0.001	0.000	0.000	0.000	0.000
132	A	221	THR	0	0.014	0.008	31.375	0.001	0.001	0.000	0.000	0.000	0.000
133	A	222	ARG	1	0.864	0.927	28.883	0.066	0.066	0.000	0.000	0.000	0.000
134	A	223	GLY	0	0.025	0.006	25.249	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	224	PHE	0	-0.015	-0.011	20.213	0.006	0.006	0.000	0.000	0.000	0.000
136	A	225	ALA	0	0.028	0.023	26.160	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	226	LEU	0	0.003	0.002	29.905	0.002	0.002	0.000	0.000	0.000	0.000
138	A	227	PRO	0	-0.038	-0.026	33.055	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	228	SER	0	-0.048	-0.032	36.670	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	229	GLU	-1	-0.858	-0.892	38.840	-0.050	-0.050	0.000	0.000	0.000	0.000
141	A	241	LEU	0	0.007	0.001	39.820	0.000	0.000	0.000	0.000	0.000	0.000
142	A	242	VAL	0	-0.019	-0.017	34.313	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	243	GLU	-1	-0.740	-0.823	35.399	-0.056	-0.056	0.000	0.000	0.000	0.000
144	A	244	GLY	0	0.050	0.015	32.458	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	245	ALA	0	-0.015	-0.006	30.100	0.003	0.003	0.000	0.000	0.000	0.000
146	A	246	GLY	0	0.027	0.002	27.617	0.002	0.002	0.000	0.000	0.000	0.000
147	A	247	ASP	-1	-0.775	-0.879	21.829	-0.123	-0.123	0.000	0.000	0.000	0.000
148	A	248	GLU	-1	-0.853	-0.939	20.609	-0.146	-0.146	0.000	0.000	0.000	0.000
149	A	249	GLU	-1	-0.758	-0.871	17.014	-0.168	-0.168	0.000	0.000	0.000	0.000
150	A	250	GLY	0	0.031	0.030	21.441	0.009	0.009	0.000	0.000	0.000	0.000
151	A	251	ARG	1	0.716	0.834	16.797	0.138	0.138	0.000	0.000	0.000	0.000
152	A	252	VAL	0	0.010	0.005	22.353	0.004	0.004	0.000	0.000	0.000	0.000
153	A	253	LEU	0	-0.038	-0.018	25.042	0.000	0.000	0.000	0.000	0.000	0.000
154	A	254	THR	0	-0.006	-0.003	28.874	0.003	0.003	0.000	0.000	0.000	0.000
155	A	255	THR	0	0.009	-0.014	31.022	0.000	0.000	0.000	0.000	0.000	0.000
156	A	256	PHE	0	-0.029	-0.018	32.497	0.001	0.001	0.000	0.000	0.000	0.000
157	A	257	LEU	0	-0.016	-0.019	36.800	0.003	0.003	0.000	0.000	0.000	0.000
158	A	258	SER	0	0.043	-0.003	39.723	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	259	PRO	0	-0.016	-0.009	42.859	0.001	0.001	0.000	0.000	0.000	0.000
160	A	260	ASP	-1	-0.843	-0.897	46.049	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	261	PRO	0	-0.013	-0.003	44.846	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	262	ASP	-1	-0.885	-0.922	44.633	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	263	SER	0	-0.033	-0.030	45.944	0.001	0.001	0.000	0.000	0.000	0.000
164	A	264	ALA	0	-0.024	0.009	49.316	0.001	0.001	0.000	0.000	0.000	0.000
165	A	265	SER	0	-0.057	-0.061	50.048	0.002	0.002	0.000	0.000	0.000	0.000
166	A	266	SER	0	0.035	0.032	46.676	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	267	SER	0	-0.060	-0.033	45.742	0.000	0.000	0.000	0.000	0.000	0.000
168	A	268	SER	0	-0.081	-0.047	41.461	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	269	ARG	1	0.880	0.948	38.785	0.045	0.045	0.000	0.000	0.000	0.000
170	A	270	ILE	0	-0.011	-0.014	35.762	0.000	0.000	0.000	0.000	0.000	0.000
171	A	271	ALA	0	0.047	0.027	32.431	0.000	0.000	0.000	0.000	0.000	0.000
172	A	272	LEU	0	-0.011	-0.006	31.399	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	273	VAL	0	0.008	-0.001	26.346	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	274	ASN	0	0.010	0.007	27.386	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	275	THR	0	-0.027	-0.016	21.518	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	276	TYR	0	-0.059	-0.045	19.607	0.003	0.003	0.000	0.000	0.000	0.000
177	A	277	VAL	0	0.013	0.023	15.970	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	278	ALA	0	0.015	0.020	13.857	0.011	0.011	0.000	0.000	0.000	0.000
179	A	279	ASN	0	0.025	0.024	13.461	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	280	SER	0	0.036	-0.022	8.407	-0.039	-0.039	0.000	0.000	0.000	0.000
181	A	281	GLY	0	-0.027	-0.010	8.694	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	282	MET	0	-0.037	-0.032	10.394	0.019	0.019	0.000	0.000	0.000	0.000
183	A	283	GLY	0	0.046	0.031	8.732	0.034	0.034	0.000	0.000	0.000	0.000
184	A	284	LEU	0	-0.024	-0.006	5.769	0.045	0.045	0.000	0.000	0.000	0.000
185	A	285	THR	0	0.007	0.000	5.144	-0.208	-0.154	-0.001	0.000	-0.053	0.000
186	A	286	ARG	1	0.876	0.935	6.227	0.075	0.075	0.000	0.000	0.000	0.000
187	A	287	LEU	0	0.023	0.023	4.712	-0.082	0.006	-0.001	-0.004	-0.083	0.000
188	A	288	PRO	0	0.046	0.013	3.921	-0.183	0.032	0.001	-0.033	-0.182	0.000
189	A	289	TYR	0	-0.024	-0.021	6.636	0.075	0.075	0.000	0.000	0.000	0.000
190	A	290	ARG	1	0.831	0.902	9.668	0.203	0.203	0.000	0.000	0.000	0.000
191	A	291	VAL	0	0.014	-0.004	8.535	0.043	0.043	0.000	0.000	0.000	0.000
192	A	292	GLN	0	-0.005	-0.007	6.933	-0.044	-0.044	0.000	0.000	0.000	0.000
193	A	293	SER	0	-0.054	-0.024	10.963	0.020	0.020	0.000	0.000	0.000	0.000
194	A	294	PHE	0	0.010	0.001	13.738	0.043	0.043	0.000	0.000	0.000	0.000
195	A	295	ASP	-1	-0.786	-0.874	14.226	-0.172	-0.172	0.000	0.000	0.000	0.000
196	A	296	PRO	0	-0.018	-0.009	13.952	0.031	0.031	0.000	0.000	0.000	0.000
197	A	297	SER	0	0.023	0.017	16.943	0.024	0.024	0.000	0.000	0.000	0.000
198	A	298	MET	0	-0.035	-0.006	18.956	0.020	0.020	0.000	0.000	0.000	0.000
199	A	299	ARG	1	0.773	0.850	14.791	0.219	0.219	0.000	0.000	0.000	0.000
200	A	300	GLU	-1	-0.802	-0.857	21.465	-0.112	-0.112	0.000	0.000	0.000	0.000
201	A	301	TYR	0	0.062	0.049	23.408	0.015	0.015	0.000	0.000	0.000	0.000
202	A	302	LEU	0	-0.003	-0.003	23.223	0.011	0.011	0.000	0.000	0.000	0.000
203	A	303	HIS	0	0.021	0.010	25.811	0.010	0.010	0.000	0.000	0.000	0.000
204	A	304	ARG	1	0.747	0.826	25.927	0.120	0.120	0.000	0.000	0.000	0.000
205	A	305	LEU	0	-0.019	-0.003	28.257	0.007	0.007	0.000	0.000	0.000	0.000
206	A	306	ASP	-1	-0.769	-0.842	30.305	-0.047	-0.047	0.000	0.000	0.000	0.000
207	A	307	THR	0	0.019	0.006	31.579	0.004	0.004	0.000	0.000	0.000	0.000
208	A	308	TRP	0	0.051	0.031	33.623	0.005	0.005	0.000	0.000	0.000	0.000
209	A	309	ALA	0	-0.021	-0.006	34.953	0.004	0.004	0.000	0.000	0.000	0.000
210	A	310	THR	0	-0.045	-0.045	35.307	0.006	0.006	0.000	0.000	0.000	0.000
211	A	311	GLU	-1	-0.883	-0.937	36.203	-0.054	-0.054	0.000	0.000	0.000	0.000
212	A	312	ASN	0	-0.036	-0.010	38.071	0.004	0.004	0.000	0.000	0.000	0.000
213	A	313	ALA	0	-0.039	-0.007	40.087	0.001	0.001	0.000	0.000	0.000	0.000
214	A	314	ALA	0	-0.052	-0.020	41.570	0.004	0.004	0.000	0.000	0.000	0.000
215	A	325	SER	0	0.031	-0.001	38.799	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	326	SER	0	-0.013	-0.006	39.717	0.000	0.000	0.000	0.000	0.000	0.000
217	A	327	PRO	0	0.023	0.036	39.323	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	328	HIS	1	0.865	0.912	38.439	0.034	0.034	0.000	0.000	0.000	0.000
219	A	329	GLY	0	0.064	0.027	34.320	0.001	0.001	0.000	0.000	0.000	0.000
220	A	330	PHE	0	-0.020	-0.008	26.933	0.000	0.000	0.000	0.000	0.000	0.000
221	A	331	ILE	0	-0.012	-0.016	30.644	0.004	0.004	0.000	0.000	0.000	0.000
222	A	332	TRP	0	0.035	0.014	19.686	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	333	ALA	0	0.010	0.001	26.987	0.005	0.005	0.000	0.000	0.000	0.000
224	A	334	GLY	0	0.049	0.032	25.596	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	335	ASP	-1	-0.772	-0.897	21.323	-0.036	-0.036	0.000	0.000	0.000	0.000
226	A	336	LEU	0	-0.005	-0.009	20.411	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	337	ASN	0	-0.047	-0.014	16.155	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	338	VAL	0	0.024	0.017	15.739	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	339	ALA	0	0.029	0.038	17.584	0.000	0.000	0.000	0.000	0.000	0.000
230	A	340	GLU	-1	-0.796	-0.883	18.688	0.032	0.032	0.000	0.000	0.000	0.000
231	A	341	ARG	1	0.871	0.936	19.670	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	342	ASP	-1	-0.746	-0.874	19.418	0.126	0.126	0.000	0.000	0.000	0.000
233	A	343	TYR	0	0.018	0.006	21.527	0.008	0.008	0.000	0.000	0.000	0.000
234	A	344	ASP	-1	-0.779	-0.884	22.005	0.016	0.016	0.000	0.000	0.000	0.000
235	A	345	ARG	1	0.817	0.907	17.092	-0.125	-0.125	0.000	0.000	0.000	0.000
236	A	346	TYR	0	0.007	0.017	21.936	0.007	0.007	0.000	0.000	0.000	0.000
237	A	347	TYR	0	0.039	-0.010	21.334	0.016	0.016	0.000	0.000	0.000	0.000
238	A	348	ALA	0	-0.006	-0.023	20.804	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	349	GLY	0	0.003	0.010	20.075	0.017	0.017	0.000	0.000	0.000	0.000
240	A	350	THR	0	0.002	-0.003	16.644	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	351	PHE	0	0.092	0.036	16.359	0.009	0.009	0.000	0.000	0.000	0.000
242	A	352	LYS	1	0.832	0.936	10.245	-0.728	-0.728	0.000	0.000	0.000	0.000
243	A	353	SER	0	0.017	-0.007	13.021	0.004	0.004	0.000	0.000	0.000	0.000
244	A	354	MET	0	-0.073	-0.013	14.545	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	355	GLN	0	-0.015	0.004	11.891	-0.067	-0.067	0.000	0.000	0.000	0.000
246	A	356	GLU	-1	-0.833	-0.936	9.080	0.663	0.663	0.000	0.000	0.000	0.000
247	A	357	CYS	0	-0.066	-0.012	10.233	-0.036	-0.036	0.000	0.000	0.000	0.000
248	A	358	SER	0	-0.024	-0.030	10.974	0.005	0.005	0.000	0.000	0.000	0.000
249	A	359	GLY	0	0.018	0.011	12.135	0.008	0.008	0.000	0.000	0.000	0.000
250	A	360	PHE	0	-0.045	-0.046	13.432	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	361	ALA	0	0.034	0.036	8.700	0.040	0.040	0.000	0.000	0.000	0.000
252	A	362	PRO	0	-0.022	-0.009	9.080	-0.069	-0.069	0.000	0.000	0.000	0.000
253	A	363	GLU	-1	-0.706	-0.839	5.889	0.066	0.066	0.000	0.000	0.000	0.000
254	A	364	GLU	-1	-0.787	-0.858	9.925	-0.089	-0.089	0.000	0.000	0.000	0.000
255	A	365	ARG	1	0.768	0.867	12.153	-0.118	-0.118	0.000	0.000	0.000	0.000
256	A	366	MET	0	-0.040	-0.017	11.609	0.006	0.006	0.000	0.000	0.000	0.000
257	A	367	SER	0	-0.013	-0.031	12.787	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	368	PHE	0	0.007	-0.005	14.756	0.005	0.005	0.000	0.000	0.000	0.000
259	A	369	ARG	1	0.858	0.916	17.215	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	370	GLU	-1	-0.800	-0.879	15.954	-0.208	-0.208	0.000	0.000	0.000	0.000
261	A	371	THR	0	-0.008	-0.004	18.879	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	372	MET	0	-0.018	0.013	20.709	0.009	0.009	0.000	0.000	0.000	0.000
263	A	373	GLN	0	0.013	0.006	22.352	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	374	ARG	1	0.886	0.942	20.144	0.142	0.142	0.000	0.000	0.000	0.000
265	A	375	THR	0	-0.009	0.005	23.698	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	376	ASN	0	-0.019	0.009	26.240	0.009	0.009	0.000	0.000	0.000	0.000
267	A	377	SER	0	0.006	0.013	26.237	0.002	0.002	0.000	0.000	0.000	0.000
268	A	378	VAL	0	0.021	0.001	26.980	0.002	0.002	0.000	0.000	0.000	0.000
269	A	379	ASP	-1	-0.741	-0.867	25.051	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	380	ILE	0	-0.002	0.009	27.136	0.006	0.006	0.000	0.000	0.000	0.000
271	A	381	PHE	0	0.015	0.006	28.525	0.004	0.004	0.000	0.000	0.000	0.000
272	A	382	ARG	1	0.751	0.852	25.977	-0.018	-0.018	0.000	0.000	0.000	0.000
273	A	383	GLN	0	0.017	0.012	29.197	0.002	0.002	0.000	0.000	0.000	0.000
274	A	384	LEU	0	-0.050	-0.022	31.959	0.003	0.003	0.000	0.000	0.000	0.000
275	A	385	TYR	0	-0.025	-0.038	32.388	0.003	0.003	0.000	0.000	0.000	0.000
276	A	386	PRO	0	-0.015	0.010	30.134	0.003	0.003	0.000	0.000	0.000	0.000
277	A	387	GLN	0	0.014	-0.004	29.409	0.000	0.000	0.000	0.000	0.000	0.000
278	A	388	ALA	0	0.007	0.030	31.504	0.003	0.003	0.000	0.000	0.000	0.000
279	A	389	GLY	0	0.036	0.006	29.982	0.001	0.001	0.000	0.000	0.000	0.000
280	A	390	PRO	0	0.007	0.013	29.239	0.000	0.000	0.000	0.000	0.000	0.000
281	A	391	VAL	0	-0.020	-0.022	28.760	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	392	TYR	0	-0.071	-0.022	25.388	0.001	0.001	0.000	0.000	0.000	0.000
283	A	393	SER	0	-0.003	-0.064	25.522	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	394	PHE	0	0.010	0.019	20.561	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	395	TRP	0	-0.026	-0.029	24.987	0.006	0.006	0.000	0.000	0.000	0.000
286	A	396	SER	0	0.000	0.005	20.952	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	397	GLN	0	0.069	0.019	23.563	0.004	0.004	0.000	0.000	0.000	0.000
288	A	398	ARG	1	0.901	0.972	18.198	-0.037	-0.037	0.000	0.000	0.000	0.000
289	A	399	ILE	0	0.007	0.006	23.335	0.007	0.007	0.000	0.000	0.000	0.000
290	A	400	ASN	0	0.051	0.023	25.896	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	401	GLY	0	0.037	0.019	27.209	0.003	0.003	0.000	0.000	0.000	0.000
292	A	402	ARG	1	0.858	0.903	28.134	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	403	PRO	0	-0.020	-0.016	30.503	0.000	0.000	0.000	0.000	0.000	0.000
294	A	404	ARG	1	0.902	0.946	28.167	-0.053	-0.053	0.000	0.000	0.000	0.000
295	A	405	ASN	0	-0.003	0.011	30.534	0.002	0.002	0.000	0.000	0.000	0.000
296	A	406	LEU	0	0.002	0.024	25.876	0.002	0.002	0.000	0.000	0.000	0.000
297	A	407	GLY	0	0.005	-0.014	24.727	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	408	TRP	0	0.001	-0.013	15.917	0.010	0.010	0.000	0.000	0.000	0.000
299	A	409	ARG	1	0.832	0.907	23.146	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	410	LEU	0	-0.015	-0.006	18.995	0.000	0.000	0.000	0.000	0.000	0.000
301	A	411	ASP	-1	-0.807	-0.849	22.252	-0.028	-0.028	0.000	0.000	0.000	0.000
302	A	412	TYR	0	-0.078	-0.052	21.151	0.007	0.007	0.000	0.000	0.000	0.000
303	A	413	PHE	0	0.053	0.003	26.475	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	414	VAL	0	-0.009	0.005	23.896	0.005	0.005	0.000	0.000	0.000	0.000
305	A	415	VAL	0	-0.024	-0.013	27.336	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	416	SER	0	0.053	0.016	30.348	0.001	0.001	0.000	0.000	0.000	0.000
307	A	417	SER	0	0.000	-0.029	31.020	0.005	0.005	0.000	0.000	0.000	0.000
308	A	418	ARG	1	0.735	0.842	32.961	0.050	0.050	0.000	0.000	0.000	0.000
309	A	419	LEU	0	0.029	0.015	34.340	0.002	0.002	0.000	0.000	0.000	0.000
310	A	420	ALA	0	0.005	0.012	33.617	0.002	0.002	0.000	0.000	0.000	0.000
311	A	421	SER	0	0.026	0.010	35.447	0.002	0.002	0.000	0.000	0.000	0.000
312	A	422	TYR	0	-0.008	0.005	38.749	0.002	0.002	0.000	0.000	0.000	0.000
313	A	423	VAL	0	-0.013	0.000	34.965	0.000	0.000	0.000	0.000	0.000	0.000
314	A	424	VAL	0	-0.056	-0.027	38.283	0.002	0.002	0.000	0.000	0.000	0.000
315	A	425	ASP	-1	-0.690	-0.801	37.757	0.002	0.002	0.000	0.000	0.000	0.000
316	A	426	CYS	0	-0.100	-0.056	32.444	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	427	PHE	0	0.016	0.017	33.751	0.003	0.003	0.000	0.000	0.000	0.000
318	A	428	PRO	0	0.029	0.036	30.809	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	429	MET	0	-0.003	0.011	32.742	0.000	0.000	0.000	0.000	0.000	0.000
320	A	430	PRO	0	0.077	0.020	32.762	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	431	THR	0	0.012	0.013	33.927	0.001	0.001	0.000	0.000	0.000	0.000
322	A	432	VAL	0	-0.004	0.012	34.917	0.000	0.000	0.000	0.000	0.000	0.000
323	A	433	MET	0	-0.006	0.010	33.838	0.000	0.000	0.000	0.000	0.000	0.000
324	A	434	GLY	0	0.010	-0.012	33.681	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	435	SER	0	-0.052	-0.027	28.058	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	436	ASP	-1	-0.866	-0.948	24.002	0.000	0.000	0.000	0.000	0.000	0.000
327	A	437	HIS	1	0.854	0.905	22.349	0.023	0.023	0.000	0.000	0.000	0.000
328	A	438	CYS	0	-0.104	-0.025	27.355	0.001	0.001	0.000	0.000	0.000	0.000
329	A	439	PRO	0	0.010	0.003	29.511	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	440	PHE	0	0.031	0.019	28.671	0.005	0.005	0.000	0.000	0.000	0.000
331	A	441	GLN	0	0.048	0.006	31.659	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	442	MET	0	0.008	0.017	33.695	0.001	0.001	0.000	0.000	0.000	0.000
333	A	443	TRP	0	-0.011	-0.005	35.741	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	444	MET	0	-0.024	-0.010	37.883	0.000	0.000	0.000	0.000	0.000	0.000
335	A	445	ARG	1	0.884	0.925	40.140	0.012	0.012	0.000	0.000	0.000	0.000
336	A	446	HIS	1	0.831	0.910	42.868	0.016	0.016	0.000	0.000	0.000	0.000
337	A	447	PRO	0	0.040	0.042	45.418	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)