FMO DATABASE

FMODB ID: 6N94Z

Calculation Name: 1VJZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VJZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X274

Base Structure: X-ray

Registration Date: 2023-09-20

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	325
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5809697.320074
FMO2-HF: Nuclear repulsion	5674931.116525
FMO2-HF: Total energy	-134766.203549
FMO2-MP2: Total energy	-135165.270148

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:5:ILE)

Summations of interaction energy for fragment #1(A:5: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.
-3.662	-0.107	3.244	-2.294	-4.506	-0.001

Interaction energy analysis for fragmet #1(A:5:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.021

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	7	ARG	1	0.864	0.939	3.177	-0.876	1.436	0.080	-1.251	-1.141	0.000
4	A	8	TRP	0	0.004	0.005	1.951	-0.790	-0.506	3.132	-0.864	-2.552	-0.001
5	A	9	ARG	1	0.853	0.909	6.392	0.849	0.849	0.000	0.000	0.000	0.000
6	A	10	GLY	0	0.034	0.021	10.136	0.086	0.086	0.000	0.000	0.000	0.000
7	A	11	PHE	0	-0.029	0.003	12.754	0.000	0.000	0.000	0.000	0.000	0.000
8	A	12	ASN	0	-0.012	-0.003	13.871	0.013	0.013	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.001	0.005	16.422	0.010	0.010	0.000	0.000	0.000	0.000
10	A	14	LEU	0	0.062	0.012	18.562	0.008	0.008	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.840	-0.895	21.650	-0.073	-0.073	0.000	0.000	0.000	0.000
12	A	16	ALA	0	-0.003	-0.011	21.233	0.015	0.015	0.000	0.000	0.000	0.000
13	A	17	PHE	0	0.013	0.007	22.204	0.004	0.004	0.000	0.000	0.000	0.000
14	A	18	SER	0	-0.004	-0.026	23.481	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	19	ILE	0	0.002	-0.020	27.183	0.008	0.008	0.000	0.000	0.000	0.000
16	A	20	LYS	1	0.878	0.943	30.122	0.038	0.038	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.036	0.010	25.865	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	22	THR	0	0.045	0.011	27.823	0.006	0.006	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.064	0.035	24.009	0.010	0.010	0.000	0.000	0.000	0.000
20	A	24	ASN	0	-0.071	-0.038	23.951	0.013	0.013	0.000	0.000	0.000	0.000
21	A	25	PHE	0	0.028	0.005	19.567	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.801	0.888	21.543	0.043	0.043	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.762	-0.847	20.259	0.033	0.033	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.786	-0.890	20.392	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.743	-0.845	18.907	-0.107	-0.107	0.000	0.000	0.000	0.000
26	A	30	PHE	0	-0.011	-0.012	14.201	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	31	LEU	0	0.045	0.023	16.876	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	32	TRP	0	-0.012	-0.015	19.176	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	33	MET	0	-0.010	0.000	14.597	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.048	0.033	14.467	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	35	GLN	0	-0.057	-0.025	15.507	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	36	TRP	0	-0.046	-0.034	17.245	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	37	ASP	-1	-0.805	-0.881	13.837	-0.336	-0.336	0.000	0.000	0.000	0.000
34	A	38	PHE	0	-0.056	-0.022	12.152	-0.135	-0.135	0.000	0.000	0.000	0.000
35	A	39	ASN	0	0.040	0.012	6.876	0.108	0.108	0.000	0.000	0.000	0.000
36	A	40	PHE	0	0.004	-0.004	6.572	0.038	0.038	0.000	0.000	0.000	0.000
37	A	41	VAL	0	0.015	0.002	9.106	0.003	0.003	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.763	0.871	11.286	0.291	0.291	0.000	0.000	0.000	0.000
39	A	43	ILE	0	-0.010	-0.015	13.010	0.011	0.011	0.000	0.000	0.000	0.000
40	A	44	PRO	0	-0.013	0.007	16.044	0.018	0.018	0.000	0.000	0.000	0.000
41	A	45	MET	0	-0.043	-0.017	17.788	0.018	0.018	0.000	0.000	0.000	0.000
42	A	46	CYS	0	-0.015	0.006	21.060	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	47	HIS	0	0.107	0.032	24.487	0.004	0.004	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.032	-0.015	25.476	0.008	0.008	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.028	0.002	25.095	0.005	0.005	0.000	0.000	0.000	0.000
46	A	50	TRP	0	-0.015	0.001	21.690	0.004	0.004	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.002	-0.009	28.068	0.004	0.004	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.820	-0.911	30.033	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.854	0.910	32.326	0.027	0.027	0.000	0.000	0.000	0.000
50	A	54	GLY	0	-0.050	-0.007	34.375	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	55	ASN	0	-0.001	-0.013	34.568	0.001	0.001	0.000	0.000	0.000	0.000
52	A	56	PRO	0	0.034	0.018	30.209	0.002	0.002	0.000	0.000	0.000	0.000
53	A	57	PHE	0	0.083	0.035	29.535	0.001	0.001	0.000	0.000	0.000	0.000
54	A	58	ILE	0	-0.061	-0.007	30.649	0.007	0.007	0.000	0.000	0.000	0.000
55	A	59	ILE	0	0.013	0.004	25.480	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.790	0.905	29.029	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.863	-0.934	26.037	0.089	0.089	0.000	0.000	0.000	0.000
58	A	62	ASP	-1	-0.856	-0.923	25.933	0.044	0.044	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.000	-0.005	22.910	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	64	PHE	0	0.006	-0.022	20.161	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	65	GLU	-1	-0.904	-0.925	21.779	0.078	0.078	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.774	0.890	22.674	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	67	ILE	0	0.002	0.002	17.322	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.754	-0.846	17.527	0.132	0.132	0.000	0.000	0.000	0.000
65	A	69	ARG	1	0.924	0.973	18.039	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	70	VAL	0	0.028	0.016	14.991	0.002	0.002	0.000	0.000	0.000	0.000
67	A	71	ILE	0	-0.019	-0.005	12.879	0.005	0.005	0.000	0.000	0.000	0.000
68	A	72	PHE	0	-0.020	-0.006	13.830	0.043	0.043	0.000	0.000	0.000	0.000
69	A	73	TRP	0	-0.020	-0.036	15.761	0.014	0.014	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.033	0.011	12.028	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	75	GLU	-1	-0.901	-0.917	11.575	0.364	0.364	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.783	0.863	12.623	-0.267	-0.267	0.000	0.000	0.000	0.000
73	A	77	TYR	0	-0.062	-0.052	14.284	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	78	GLY	0	-0.020	0.010	10.240	-0.049	-0.049	0.000	0.000	0.000	0.000
75	A	79	ILE	0	-0.097	-0.040	9.194	-0.102	-0.102	0.000	0.000	0.000	0.000
76	A	80	HIS	1	0.813	0.888	4.433	-0.386	-0.266	-0.001	-0.006	-0.114	0.000
77	A	81	ILE	0	0.041	0.020	7.264	-0.151	-0.151	0.000	0.000	0.000	0.000
78	A	82	CYS	0	-0.042	-0.004	8.866	0.038	0.038	0.000	0.000	0.000	0.000
79	A	83	ILE	0	0.035	0.031	10.655	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	84	SER	0	-0.007	-0.025	13.759	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	85	LEU	0	0.009	0.021	15.946	0.013	0.013	0.000	0.000	0.000	0.000
82	A	86	HIS	0	0.034	-0.002	19.399	0.001	0.001	0.000	0.000	0.000	0.000
83	A	87	ARG	1	0.704	0.849	21.291	0.053	0.053	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.033	0.019	22.731	0.008	0.008	0.000	0.000	0.000	0.000
85	A	89	PRO	0	-0.006	-0.006	24.798	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	90	GLY	0	0.072	0.038	27.747	0.000	0.000	0.000	0.000	0.000	0.000
87	A	91	TYR	0	-0.068	-0.056	23.449	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	92	SER	0	0.031	-0.022	24.870	0.001	0.001	0.000	0.000	0.000	0.000
89	A	93	VAL	0	-0.002	0.017	23.675	0.005	0.005	0.000	0.000	0.000	0.000
90	A	94	ASN	0	0.009	0.008	25.990	0.002	0.002	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.882	0.910	27.724	0.084	0.084	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.782	-0.850	28.741	-0.054	-0.054	0.000	0.000	0.000	0.000
93	A	97	VAL	0	-0.040	-0.031	31.789	0.007	0.007	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.802	-0.860	31.847	-0.068	-0.068	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.818	-0.888	29.366	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.926	0.951	32.800	0.018	0.018	0.000	0.000	0.000	0.000
97	A	101	THR	0	0.012	0.020	32.468	0.000	0.000	0.000	0.000	0.000	0.000
98	A	102	ASN	0	0.009	-0.007	29.965	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	103	LEU	0	0.020	0.011	23.700	0.003	0.003	0.000	0.000	0.000	0.000
100	A	104	TRP	0	-0.003	-0.006	21.397	0.003	0.003	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.782	0.873	28.086	0.050	0.050	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.886	-0.937	31.434	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.730	-0.832	30.798	0.004	0.004	0.000	0.000	0.000	0.000
104	A	108	THR	0	0.019	0.000	30.754	0.003	0.003	0.000	0.000	0.000	0.000
105	A	109	ALA	0	-0.048	-0.021	29.260	0.003	0.003	0.000	0.000	0.000	0.000
106	A	110	GLN	0	-0.005	0.001	26.577	0.006	0.006	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.890	-0.935	26.419	0.024	0.024	0.000	0.000	0.000	0.000
108	A	112	ALA	0	-0.011	-0.004	27.508	0.008	0.008	0.000	0.000	0.000	0.000
109	A	113	PHE	0	-0.023	-0.019	19.827	0.006	0.006	0.000	0.000	0.000	0.000
110	A	114	ILE	0	0.020	0.004	22.785	0.007	0.007	0.000	0.000	0.000	0.000
111	A	115	HIS	0	-0.042	-0.022	23.309	0.020	0.020	0.000	0.000	0.000	0.000
112	A	116	HIS	0	-0.015	-0.008	22.785	0.015	0.015	0.000	0.000	0.000	0.000
113	A	117	TRP	0	-0.007	-0.007	15.548	0.018	0.018	0.000	0.000	0.000	0.000
114	A	118	SER	0	0.022	0.022	19.412	0.026	0.026	0.000	0.000	0.000	0.000
115	A	119	PHE	0	-0.020	-0.019	21.565	0.020	0.020	0.000	0.000	0.000	0.000
116	A	120	ILE	0	0.000	0.004	16.679	0.016	0.016	0.000	0.000	0.000	0.000
117	A	121	ALA	0	-0.002	-0.009	16.651	0.025	0.025	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.858	0.916	17.708	-0.079	-0.079	0.000	0.000	0.000	0.000
119	A	123	ARG	1	0.773	0.872	19.560	-0.099	-0.099	0.000	0.000	0.000	0.000
120	A	124	TYR	0	-0.032	-0.058	14.684	0.002	0.002	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.907	0.960	14.647	-0.224	-0.224	0.000	0.000	0.000	0.000
122	A	126	GLY	0	-0.041	-0.007	14.184	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	127	ILE	0	-0.008	0.007	11.448	0.065	0.065	0.000	0.000	0.000	0.000
124	A	128	SER	0	0.018	-0.001	7.771	-0.094	-0.094	0.000	0.000	0.000	0.000
125	A	129	SER	0	0.040	-0.008	5.870	-0.071	-0.071	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.023	-0.001	3.295	-0.548	-0.030	0.025	-0.121	-0.422	0.000
127	A	131	HIS	0	0.017	0.024	4.523	-0.147	-0.066	-0.001	-0.008	-0.072	0.000
128	A	132	LEU	0	0.012	0.024	7.454	-0.191	-0.191	0.000	0.000	0.000	0.000
129	A	133	SER	0	-0.020	-0.004	6.709	0.075	0.075	0.000	0.000	0.000	0.000
130	A	134	PHE	0	0.040	0.011	8.785	-0.030	-0.030	0.000	0.000	0.000	0.000
131	A	135	ASN	0	-0.031	-0.028	11.455	-0.039	-0.039	0.000	0.000	0.000	0.000
132	A	136	LEU	0	0.014	0.004	13.279	0.008	0.008	0.000	0.000	0.000	0.000
133	A	137	ILE	0	0.012	-0.003	16.477	0.020	0.020	0.000	0.000	0.000	0.000
134	A	138	ASN	0	0.004	0.011	17.735	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.861	-0.919	18.716	-0.187	-0.187	0.000	0.000	0.000	0.000
136	A	140	PRO	0	0.025	0.017	19.571	0.020	0.020	0.000	0.000	0.000	0.000
137	A	141	PRO	0	0.055	0.034	22.576	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	142	PHE	0	0.032	0.013	25.117	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	143	PRO	0	-0.038	-0.019	26.007	0.009	0.009	0.000	0.000	0.000	0.000
140	A	144	ASP	-1	-0.770	-0.860	28.500	-0.070	-0.070	0.000	0.000	0.000	0.000
141	A	145	PRO	0	-0.015	-0.009	31.815	0.003	0.003	0.000	0.000	0.000	0.000
142	A	146	GLN	0	-0.074	-0.048	33.346	0.010	0.010	0.000	0.000	0.000	0.000
143	A	147	ILE	0	-0.038	-0.014	30.128	0.004	0.004	0.000	0.000	0.000	0.000
144	A	148	MET	0	0.005	0.009	24.870	0.002	0.002	0.000	0.000	0.000	0.000
145	A	149	SER	0	-0.030	-0.034	28.689	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	150	VAL	0	0.075	0.018	24.094	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.756	-0.879	24.843	-0.056	-0.056	0.000	0.000	0.000	0.000
148	A	152	ASP	-1	-0.792	-0.810	26.519	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	153	HIS	1	0.880	0.927	18.906	0.142	0.142	0.000	0.000	0.000	0.000
150	A	154	ASN	0	-0.017	-0.018	21.500	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	155	SER	0	-0.020	-0.015	22.127	0.011	0.011	0.000	0.000	0.000	0.000
152	A	156	LEU	0	0.039	0.036	22.285	0.012	0.012	0.000	0.000	0.000	0.000
153	A	157	ILE	0	0.011	0.013	17.149	0.012	0.012	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.852	0.916	19.020	0.059	0.059	0.000	0.000	0.000	0.000
155	A	159	ARG	1	0.776	0.853	20.787	0.015	0.015	0.000	0.000	0.000	0.000
156	A	160	THR	0	-0.002	-0.018	18.582	0.017	0.017	0.000	0.000	0.000	0.000
157	A	161	ILE	0	0.003	-0.004	14.869	0.018	0.018	0.000	0.000	0.000	0.000
158	A	162	THR	0	-0.026	-0.016	17.390	0.036	0.036	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.822	-0.904	19.994	0.106	0.106	0.000	0.000	0.000	0.000
160	A	164	ILE	0	-0.010	-0.001	14.672	0.016	0.016	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.780	0.891	10.879	-0.188	-0.188	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.800	0.891	17.074	-0.074	-0.074	0.000	0.000	0.000	0.000
163	A	167	ILE	0	-0.072	-0.008	18.792	0.008	0.008	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.802	-0.918	13.605	0.433	0.433	0.000	0.000	0.000	0.000
165	A	169	PRO	0	0.033	0.015	14.210	0.004	0.004	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.869	-0.937	10.255	0.667	0.667	0.000	0.000	0.000	0.000
167	A	171	ARG	1	0.726	0.887	9.158	-0.321	-0.321	0.000	0.000	0.000	0.000
168	A	172	LEU	0	0.021	0.027	3.680	-0.306	-0.066	0.009	-0.044	-0.205	0.000
169	A	173	ILE	0	-0.034	-0.028	7.828	-0.038	-0.038	0.000	0.000	0.000	0.000
170	A	174	ILE	0	-0.006	-0.012	6.644	-0.085	-0.085	0.000	0.000	0.000	0.000
171	A	175	ILE	0	-0.006	-0.009	10.469	0.062	0.062	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.728	-0.826	13.856	-0.327	-0.327	0.000	0.000	0.000	0.000
173	A	177	GLY	0	0.022	0.010	15.912	0.029	0.029	0.000	0.000	0.000	0.000
174	A	178	LEU	0	0.023	0.005	18.026	0.019	0.019	0.000	0.000	0.000	0.000
175	A	179	GLY	0	-0.005	-0.023	21.740	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	180	TYR	0	-0.058	-0.032	22.221	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	181	GLY	0	0.038	0.032	18.352	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	182	ASN	0	-0.079	-0.064	18.440	-0.055	-0.055	0.000	0.000	0.000	0.000
179	A	183	ILE	0	-0.022	-0.001	20.639	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	184	PRO	0	0.011	0.012	17.749	0.004	0.004	0.000	0.000	0.000	0.000
181	A	185	VAL	0	-0.006	-0.012	17.680	0.035	0.035	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.813	-0.908	18.295	-0.238	-0.238	0.000	0.000	0.000	0.000
183	A	187	ASP	-1	-0.889	-0.939	20.005	-0.110	-0.110	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.082	-0.037	16.746	0.026	0.026	0.000	0.000	0.000	0.000
185	A	189	THR	0	-0.006	-0.002	15.880	-0.028	-0.028	0.000	0.000	0.000	0.000
186	A	190	ILE	0	-0.033	-0.008	14.167	0.043	0.043	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.852	-0.916	12.495	0.200	0.200	0.000	0.000	0.000	0.000
188	A	192	ASN	0	0.010	-0.013	7.221	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	193	THR	0	-0.020	-0.022	9.074	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	194	VAL	0	-0.005	0.004	5.537	-0.134	-0.134	0.000	0.000	0.000	0.000
191	A	195	GLN	0	0.001	-0.003	8.819	0.126	0.126	0.000	0.000	0.000	0.000
192	A	196	SER	0	-0.068	-0.056	11.366	-0.118	-0.118	0.000	0.000	0.000	0.000
193	A	197	CYS	0	0.034	0.029	12.862	0.043	0.043	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.787	0.874	15.298	0.291	0.291	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.040	0.032	17.701	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	200	TYR	0	-0.021	-0.059	19.079	0.016	0.016	0.000	0.000	0.000	0.000
197	A	201	ILE	0	0.008	0.062	22.525	0.028	0.028	0.000	0.000	0.000	0.000
198	A	202	PRO	0	0.013	0.021	24.439	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	203	PHE	0	0.112	0.008	25.090	0.002	0.002	0.000	0.000	0.000	0.000
200	A	204	SER	0	-0.037	0.003	28.994	0.001	0.001	0.000	0.000	0.000	0.000
201	A	205	VAL	0	0.024	0.013	27.792	0.007	0.007	0.000	0.000	0.000	0.000
202	A	206	THR	0	-0.011	-0.011	24.228	0.012	0.012	0.000	0.000	0.000	0.000
203	A	207	HIS	1	0.854	0.915	24.144	0.191	0.191	0.000	0.000	0.000	0.000
204	A	208	TYR	0	0.059	0.040	29.272	0.013	0.013	0.000	0.000	0.000	0.000
205	A	209	LYS	1	0.922	0.955	32.818	0.096	0.096	0.000	0.000	0.000	0.000
206	A	210	ALA	0	0.023	0.021	30.173	0.003	0.003	0.000	0.000	0.000	0.000
207	A	211	GLU	-1	-0.753	-0.839	32.068	-0.102	-0.102	0.000	0.000	0.000	0.000
208	A	212	TRP	0	-0.030	-0.008	26.863	0.006	0.006	0.000	0.000	0.000	0.000
209	A	213	VAL	0	-0.018	-0.015	28.983	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	214	ASP	-1	-0.831	-0.891	32.292	-0.085	-0.085	0.000	0.000	0.000	0.000
211	A	215	SER	0	-0.036	-0.047	33.228	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	216	LYS	1	0.756	0.855	35.109	0.082	0.082	0.000	0.000	0.000	0.000
213	A	217	ASP	-1	-0.838	-0.904	38.593	-0.083	-0.083	0.000	0.000	0.000	0.000
214	A	218	PHE	0	-0.068	-0.023	31.431	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	219	PRO	0	0.019	0.015	35.980	0.004	0.004	0.000	0.000	0.000	0.000
216	A	220	VAL	0	-0.004	-0.016	36.459	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	221	PRO	0	-0.029	-0.013	32.589	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.938	-0.952	33.493	-0.122	-0.122	0.000	0.000	0.000	0.000
219	A	223	TRP	0	-0.035	-0.029	26.064	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	224	PRO	0	-0.017	-0.019	30.388	0.003	0.003	0.000	0.000	0.000	0.000
221	A	225	ASN	0	-0.014	-0.015	31.508	0.004	0.004	0.000	0.000	0.000	0.000
222	A	226	GLY	0	0.068	0.053	31.314	0.009	0.009	0.000	0.000	0.000	0.000
223	A	227	TRP	0	0.036	0.006	31.885	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	228	HIS	0	0.010	-0.012	26.245	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	229	PHE	0	-0.016	-0.014	28.857	0.000	0.000	0.000	0.000	0.000	0.000
226	A	230	GLY	0	0.023	0.020	33.403	0.005	0.005	0.000	0.000	0.000	0.000
227	A	231	GLU	-1	-0.815	-0.892	31.426	-0.159	-0.159	0.000	0.000	0.000	0.000
228	A	232	TYR	0	-0.031	-0.011	32.914	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	233	TRP	0	0.001	-0.008	24.954	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	234	ASN	0	0.027	0.008	28.605	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	235	ARG	1	0.843	0.885	22.577	0.326	0.326	0.000	0.000	0.000	0.000
232	A	236	GLU	-1	-0.790	-0.888	24.548	-0.288	-0.288	0.000	0.000	0.000	0.000
233	A	237	LYS	1	0.857	0.934	25.577	0.169	0.169	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.030	-0.018	22.080	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	239	LEU	0	0.005	0.008	20.186	-0.036	-0.036	0.000	0.000	0.000	0.000
236	A	240	GLU	-1	-0.902	-0.960	21.460	-0.246	-0.246	0.000	0.000	0.000	0.000
237	A	241	HIS	0	-0.019	-0.009	20.107	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	242	TYR	0	-0.016	-0.056	17.040	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	243	LEU	0	0.018	0.009	17.394	-0.056	-0.056	0.000	0.000	0.000	0.000
240	A	244	THR	0	-0.022	-0.012	19.109	0.000	0.000	0.000	0.000	0.000	0.000
241	A	245	TRP	0	0.014	0.007	14.406	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	246	ILE	0	0.005	0.006	13.257	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	247	LYS	1	0.868	0.929	15.077	0.282	0.282	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.020	-0.008	13.905	0.043	0.043	0.000	0.000	0.000	0.000
245	A	249	ARG	1	0.820	0.869	8.504	1.457	1.457	0.000	0.000	0.000	0.000
246	A	250	GLN	0	-0.068	-0.035	13.056	0.044	0.044	0.000	0.000	0.000	0.000
247	A	251	LYS	1	0.819	0.912	15.309	0.316	0.316	0.000	0.000	0.000	0.000
248	A	252	GLY	0	0.002	0.011	11.860	0.053	0.053	0.000	0.000	0.000	0.000
249	A	253	ILE	0	-0.046	-0.001	10.903	0.015	0.015	0.000	0.000	0.000	0.000
250	A	254	GLU	-1	-0.779	-0.856	5.648	-2.054	-2.054	0.000	0.000	0.000	0.000
251	A	255	VAL	0	-0.041	-0.034	8.870	0.201	0.201	0.000	0.000	0.000	0.000
252	A	256	PHE	0	-0.029	-0.011	7.657	-0.232	-0.232	0.000	0.000	0.000	0.000
253	A	257	CYS	0	-0.028	0.003	9.737	0.181	0.181	0.000	0.000	0.000	0.000
254	A	258	GLY	0	0.031	0.016	12.270	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	259	GLU	-1	-0.764	-0.852	13.180	-0.185	-0.185	0.000	0.000	0.000	0.000
256	A	260	MET	0	0.031	0.021	16.207	-0.021	-0.021	0.000	0.000	0.000	0.000
257	A	261	GLY	0	0.011	0.011	18.434	0.014	0.014	0.000	0.000	0.000	0.000
258	A	262	ALA	0	-0.021	-0.013	21.747	0.008	0.008	0.000	0.000	0.000	0.000
259	A	263	TYR	0	-0.014	-0.028	25.563	0.002	0.002	0.000	0.000	0.000	0.000
260	A	264	ASN	0	0.065	0.026	28.164	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	265	LYS	1	0.824	0.919	30.757	0.112	0.112	0.000	0.000	0.000	0.000
262	A	266	THR	0	-0.021	-0.026	30.120	0.009	0.009	0.000	0.000	0.000	0.000
263	A	267	PRO	0	-0.014	0.002	32.409	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	268	HIS	0	0.042	0.003	27.844	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	269	ASP	-1	-0.862	-0.936	29.797	-0.160	-0.160	0.000	0.000	0.000	0.000
266	A	270	VAL	0	-0.020	-0.008	30.179	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	271	VAL	0	-0.024	-0.014	25.967	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	272	LEU	0	0.019	-0.001	25.265	-0.022	-0.022	0.000	0.000	0.000	0.000
269	A	273	LYS	1	0.870	0.937	25.398	0.158	0.158	0.000	0.000	0.000	0.000
270	A	274	TRP	0	-0.034	-0.026	21.961	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	275	LEU	0	-0.001	0.001	19.678	-0.023	-0.023	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.757	-0.851	20.952	-0.341	-0.341	0.000	0.000	0.000	0.000
273	A	277	ASP	-1	-0.816	-0.898	21.416	-0.303	-0.303	0.000	0.000	0.000	0.000
274	A	278	LEU	0	-0.033	-0.007	18.425	-0.026	-0.026	0.000	0.000	0.000	0.000
275	A	279	LEU	0	0.015	-0.003	16.107	-0.065	-0.065	0.000	0.000	0.000	0.000
276	A	280	GLU	-1	-0.843	-0.889	16.757	-0.473	-0.473	0.000	0.000	0.000	0.000
277	A	281	ILE	0	0.016	0.024	17.628	-0.053	-0.053	0.000	0.000	0.000	0.000
278	A	282	PHE	0	-0.020	-0.031	13.532	-0.062	-0.062	0.000	0.000	0.000	0.000
279	A	283	LYS	1	0.861	0.938	12.904	0.416	0.416	0.000	0.000	0.000	0.000
280	A	284	THR	0	-0.022	-0.017	13.791	-0.096	-0.096	0.000	0.000	0.000	0.000
281	A	285	LEU	0	-0.035	-0.011	14.540	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	286	ASN	0	-0.007	-0.004	7.432	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	287	ILE	0	0.020	0.032	9.259	-0.291	-0.291	0.000	0.000	0.000	0.000
284	A	288	GLY	0	0.014	0.001	8.055	0.007	0.007	0.000	0.000	0.000	0.000
285	A	289	PHE	0	-0.022	-0.022	8.993	0.151	0.151	0.000	0.000	0.000	0.000
286	A	290	ALA	0	0.007	0.007	11.469	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	291	LEU	0	-0.003	0.011	13.379	0.038	0.038	0.000	0.000	0.000	0.000
288	A	292	TRP	0	0.022	-0.009	17.130	0.013	0.013	0.000	0.000	0.000	0.000
289	A	293	ASN	0	-0.008	-0.011	19.225	0.035	0.035	0.000	0.000	0.000	0.000
290	A	294	PHE	0	0.046	0.038	18.372	-0.019	-0.019	0.000	0.000	0.000	0.000
291	A	295	ARG	1	0.760	0.820	20.191	0.093	0.093	0.000	0.000	0.000	0.000
292	A	296	GLY	0	0.030	0.018	23.771	0.000	0.000	0.000	0.000	0.000	0.000
293	A	297	PRO	0	-0.014	-0.020	25.823	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	298	PHE	0	-0.051	-0.029	22.806	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	299	GLY	0	-0.008	-0.001	22.175	-0.024	-0.024	0.000	0.000	0.000	0.000
296	A	300	ILE	0	-0.005	-0.004	20.259	0.004	0.004	0.000	0.000	0.000	0.000
297	A	301	LEU	0	-0.011	0.004	22.637	0.013	0.013	0.000	0.000	0.000	0.000
298	A	302	ASP	-1	-0.784	-0.888	25.652	-0.098	-0.098	0.000	0.000	0.000	0.000
299	A	303	SER	0	-0.015	0.014	26.690	0.004	0.004	0.000	0.000	0.000	0.000
300	A	304	GLU	-1	-0.948	-0.988	28.629	-0.098	-0.098	0.000	0.000	0.000	0.000
301	A	305	ARG	1	0.843	0.916	26.182	0.177	0.177	0.000	0.000	0.000	0.000
302	A	306	LYS	1	0.810	0.898	32.989	0.127	0.127	0.000	0.000	0.000	0.000
303	A	307	ASP	-1	-0.812	-0.899	34.022	-0.125	-0.125	0.000	0.000	0.000	0.000
304	A	308	VAL	0	-0.062	-0.029	30.581	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	309	GLU	-1	-0.888	-0.924	33.883	-0.084	-0.084	0.000	0.000	0.000	0.000
306	A	310	TYR	0	-0.073	-0.051	29.111	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	311	GLU	-1	-0.787	-0.858	29.093	-0.117	-0.117	0.000	0.000	0.000	0.000
308	A	312	GLU	-1	-0.794	-0.895	31.262	-0.071	-0.071	0.000	0.000	0.000	0.000
309	A	313	TRP	0	-0.020	-0.017	23.888	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	314	TYR	0	-0.004	-0.009	26.599	0.006	0.006	0.000	0.000	0.000	0.000
311	A	315	GLY	0	-0.040	-0.020	30.612	0.005	0.005	0.000	0.000	0.000	0.000
312	A	316	HIS	1	0.751	0.859	28.447	0.076	0.076	0.000	0.000	0.000	0.000
313	A	317	LYS	1	0.930	0.971	29.943	0.088	0.088	0.000	0.000	0.000	0.000
314	A	318	LEU	0	-0.005	0.008	24.458	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	319	ASP	-1	-0.774	-0.893	26.100	-0.180	-0.180	0.000	0.000	0.000	0.000
316	A	320	ARG	1	0.768	0.837	24.256	0.136	0.136	0.000	0.000	0.000	0.000
317	A	321	LYS	1	0.866	0.939	25.329	0.142	0.142	0.000	0.000	0.000	0.000
318	A	322	MET	0	-0.007	0.003	22.160	-0.022	-0.022	0.000	0.000	0.000	0.000
319	A	323	LEU	0	-0.006	0.007	19.887	-0.034	-0.034	0.000	0.000	0.000	0.000
320	A	324	GLU	-1	-0.776	-0.883	20.327	-0.262	-0.262	0.000	0.000	0.000	0.000
321	A	325	LEU	0	-0.049	0.000	20.878	-0.029	-0.029	0.000	0.000	0.000	0.000
322	A	326	LEU	0	0.032	-0.001	16.973	-0.047	-0.047	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.766	0.865	16.066	0.192	0.192	0.000	0.000	0.000	0.000
324	A	328	LYS	1	0.816	0.922	16.566	0.243	0.243	0.000	0.000	0.000	0.000
325	A	329	TYR	0	-0.099	-0.073	13.853	-0.162	-0.162	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ILE)