FMO DATABASE

FMODB ID: 527JZ

Calculation Name: 4EVF-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4EVF

Chain ID: A

ChEMBL ID:
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UniProt ID: P17063

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	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	294
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4414802.684256
FMO2-HF: Nuclear repulsion	4293783.050125
FMO2-HF: Total energy	-121019.63413
FMO2-MP2: Total energy	-121364.240724

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-5.544	-0.706	1.618	-2.074	-4.382	-0.004

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.004

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	4	VAL	0	0.056	0.010	3.350	-2.334	-0.479	0.024	-0.880	-0.999	0.002
4	A	5	THR	0	0.023	0.005	5.693	0.159	0.159	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.848	-0.906	3.048	0.443	0.967	0.059	-0.123	-0.460	0.000
6	A	7	ILE	0	0.034	0.028	2.297	-0.941	0.188	1.182	-0.584	-1.728	-0.001
7	A	8	ALA	0	-0.003	0.002	4.585	0.376	0.451	-0.001	-0.016	-0.058	0.000
8	A	9	ASN	0	0.010	0.002	7.351	0.229	0.229	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.954	-0.980	4.592	-2.545	-2.377	-0.001	-0.010	-0.157	0.000
10	A	11	LEU	0	0.005	-0.011	8.317	0.165	0.165	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.833	0.925	10.559	0.472	0.472	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.014	-0.001	10.481	0.145	0.145	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.016	0.020	12.500	0.061	0.061	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.008	0.000	14.256	0.062	0.062	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.879	-0.929	16.265	-0.273	-0.273	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.061	-0.031	17.046	0.040	0.040	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.844	0.932	18.617	0.282	0.282	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.857	-0.916	16.105	-0.393	-0.393	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.762	-0.872	16.515	-0.342	-0.342	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.002	-0.005	16.037	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	22	GLN	0	0.058	0.031	9.551	0.005	0.005	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.009	-0.007	12.000	-0.134	-0.134	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.006	-0.003	12.827	-0.086	-0.086	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.038	-0.036	8.808	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.032	0.031	7.091	-0.100	-0.100	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.016	-0.008	8.662	-0.182	-0.182	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.059	-0.038	11.175	0.032	0.032	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.927	-0.948	6.590	-1.092	-1.092	0.000	0.000	0.000	0.000
29	A	30	TYR	0	-0.059	-0.028	2.876	-1.837	-0.750	0.355	-0.461	-0.980	-0.005
30	A	31	SER	0	0.002	-0.016	8.794	0.130	0.130	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.048	0.023	11.650	-0.107	-0.107	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.774	-0.871	13.559	-0.530	-0.530	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.091	-0.066	8.082	-0.067	-0.067	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.834	0.907	9.633	0.553	0.553	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.819	-0.898	11.012	-0.451	-0.451	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.891	0.953	8.206	1.067	1.067	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.000	0.002	6.247	0.052	0.052	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.046	0.030	9.440	0.088	0.088	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.931	0.964	12.945	0.470	0.470	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.011	-0.001	9.335	0.085	0.085	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.035	-0.045	11.329	0.083	0.083	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.005	0.015	12.410	0.069	0.069	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.060	-0.023	14.146	0.056	0.056	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.075	-0.043	11.986	0.053	0.053	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.035	-0.027	11.397	0.019	0.019	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.011	0.010	16.639	0.029	0.029	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.800	0.879	18.090	0.320	0.320	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.843	-0.931	17.555	-0.391	-0.391	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.008	0.006	12.308	0.013	0.013	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.033	0.011	16.370	0.010	0.010	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.781	-0.883	19.148	-0.220	-0.220	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.783	-0.856	17.722	-0.315	-0.315	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.021	-0.012	15.318	0.018	0.018	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.871	0.918	19.281	0.251	0.251	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.773	0.878	22.572	0.258	0.258	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.050	-0.005	20.206	0.020	0.020	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.012	-0.008	19.544	0.011	0.011	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.834	0.940	23.437	0.229	0.229	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.122	0.043	26.420	0.007	0.007	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.025	0.029	27.342	0.002	0.002	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.014	-0.051	26.647	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.790	-0.907	23.013	-0.249	-0.249	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.815	-0.896	21.817	-0.277	-0.277	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.056	-0.028	21.814	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.002	0.008	19.782	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.005	-0.007	16.406	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.031	-0.009	17.291	-0.042	-0.042	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.765	-0.841	18.898	-0.324	-0.324	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.049	-0.012	14.940	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.013	-0.012	10.541	-0.104	-0.104	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.035	-0.026	15.690	0.030	0.030	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.747	-0.857	18.195	-0.326	-0.326	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.856	0.900	17.834	0.397	0.397	0.000	0.000	0.000	0.000
74	A	75	HIS	1	0.797	0.883	20.904	0.304	0.304	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.813	-0.909	24.023	-0.211	-0.211	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.043	-0.007	21.590	0.017	0.017	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.840	0.902	24.190	0.237	0.237	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.001	-0.001	26.757	0.016	0.016	0.000	0.000	0.000	0.000
79	A	80	GLN	0	-0.037	-0.030	28.253	0.014	0.014	0.000	0.000	0.000	0.000
80	A	81	HIS	0	0.002	0.003	25.155	0.025	0.025	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.018	-0.006	30.188	0.011	0.011	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.861	0.912	32.795	0.128	0.128	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.866	-0.921	31.879	-0.159	-0.159	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.086	-0.038	34.290	0.008	0.008	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.004	-0.008	35.998	0.007	0.007	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.099	-0.033	37.593	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.012	0.005	39.578	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.900	0.942	41.889	0.093	0.093	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.036	0.010	40.646	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.820	-0.905	35.637	-0.136	-0.136	0.000	0.000	0.000	0.000
91	A	92	HIS	0	0.008	-0.012	36.846	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.016	0.001	34.739	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.005	0.001	32.426	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.032	0.016	32.400	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	96	PHE	0	0.004	-0.003	33.531	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.761	-0.884	28.727	-0.180	-0.180	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.043	-0.040	28.480	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.004	0.011	29.837	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.014	0.002	31.926	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.011	-0.002	25.117	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	CYS	0	-0.029	-0.031	26.354	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.053	-0.024	23.533	0.006	0.006	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.104	0.049	26.687	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.843	-0.907	24.447	-0.159	-0.159	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.781	-0.888	21.953	-0.290	-0.290	0.000	0.000	0.000	0.000
106	A	107	TRP	0	0.039	0.026	25.229	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	108	HIS	0	0.003	0.008	28.359	0.007	0.007	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.911	-0.962	24.370	-0.180	-0.180	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.034	-0.048	26.802	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.022	0.001	28.294	0.005	0.005	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.013	0.010	29.245	0.007	0.007	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.033	-0.025	27.180	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.021	-0.018	29.259	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.028	-0.001	32.331	0.009	0.009	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.791	0.885	26.037	0.202	0.202	0.000	0.000	0.000	0.000
116	A	117	MET	0	0.000	0.021	28.482	0.003	0.003	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.023	0.010	31.799	0.006	0.006	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.823	0.908	34.675	0.128	0.128	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.868	0.931	37.467	0.103	0.103	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.067	0.043	37.347	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.018	0.014	32.595	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.050	0.006	36.766	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.928	-0.963	38.817	-0.074	-0.074	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.777	-0.872	39.217	-0.100	-0.100	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.005	0.000	36.609	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	MET	0	-0.029	-0.010	40.135	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.770	0.890	42.904	0.093	0.093	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.835	-0.893	42.415	-0.087	-0.087	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.033	0.005	40.939	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.034	-0.002	44.300	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.826	0.839	45.540	0.069	0.069	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.914	0.944	48.547	0.059	0.059	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.850	-0.898	47.316	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.723	-0.858	46.727	-0.062	-0.062	0.000	0.000	0.000	0.000
135	A	136	TRP	0	-0.044	-0.065	40.899	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	137	CYS	0	-0.053	0.001	42.129	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.010	0.004	42.993	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.021	-0.004	39.822	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	MET	0	-0.028	-0.013	37.451	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.740	-0.846	38.585	-0.077	-0.077	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.840	0.926	40.064	0.062	0.062	0.000	0.000	0.000	0.000
142	A	143	TRP	0	-0.004	0.000	32.454	0.004	0.004	0.000	0.000	0.000	0.000
143	A	144	MET	0	-0.048	-0.024	35.066	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.006	0.018	35.458	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	HIS	0	-0.100	-0.052	31.904	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.936	-0.953	35.201	-0.069	-0.069	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.764	0.875	34.589	0.093	0.093	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.024	-0.019	37.783	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.089	-0.064	39.946	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.833	0.897	41.020	0.053	0.053	0.000	0.000	0.000	0.000
151	A	152	PRO	0	-0.022	-0.003	43.872	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.004	0.006	47.122	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.033	-0.029	45.061	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.026	-0.014	41.635	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.805	-0.896	43.935	-0.033	-0.033	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.829	-0.889	47.172	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.773	-0.881	44.464	-0.044	-0.044	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.005	0.001	45.268	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	GLN	0	0.020	0.019	46.784	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.796	0.875	48.584	0.035	0.035	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.047	-0.015	44.054	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.914	-0.972	48.427	-0.043	-0.043	0.000	0.000	0.000	0.000
163	A	164	GLN	0	0.019	0.013	50.367	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.039	-0.013	49.878	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.019	-0.034	44.837	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.951	-0.962	51.026	-0.038	-0.038	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.055	-0.030	54.513	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.928	0.960	52.975	0.047	0.047	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.003	0.013	52.909	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.046	0.000	49.744	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.005	0.015	48.855	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	TYR	0	-0.004	-0.005	47.762	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.017	0.014	46.392	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.005	-0.003	44.410	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.864	-0.936	43.454	-0.060	-0.060	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.011	0.020	42.025	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	PHE	0	0.014	-0.012	39.284	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.007	-0.001	38.857	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.019	-0.010	39.094	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.008	0.019	38.284	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.035	0.023	35.553	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.057	0.010	31.845	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.098	-0.056	32.530	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.738	-0.843	33.824	-0.048	-0.048	0.000	0.000	0.000	0.000
185	A	186	TYR	0	0.004	-0.025	35.966	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.870	0.917	29.479	0.099	0.099	0.000	0.000	0.000	0.000
187	A	188	PRO	0	0.013	0.010	36.268	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.044	0.034	38.952	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.014	-0.012	38.544	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.895	-0.925	37.607	-0.053	-0.053	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.043	0.022	40.885	0.003	0.003	0.000	0.000	0.000	0.000
192	A	193	PHE	0	-0.004	0.000	43.853	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.767	0.853	41.037	0.049	0.049	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.100	-0.039	44.670	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	GLN	0	-0.042	-0.012	46.253	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.019	0.021	48.221	0.004	0.004	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.015	-0.006	49.444	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.874	0.930	47.999	0.047	0.047	0.000	0.000	0.000	0.000
199	A	200	SER	0	0.034	-0.013	42.572	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	ILE	0	0.059	0.027	41.206	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.858	-0.923	39.533	-0.070	-0.070	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.011	0.007	42.368	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.011	0.020	45.844	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.009	-0.009	41.385	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.016	-0.014	45.257	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.086	-0.027	46.656	0.003	0.003	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.032	0.000	48.195	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.067	-0.047	45.521	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	THR	0	0.011	-0.009	47.083	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.972	0.975	45.114	0.065	0.065	0.000	0.000	0.000	0.000
211	A	212	THR	0	0.093	0.041	41.524	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.798	-0.874	42.266	-0.075	-0.075	0.000	0.000	0.000	0.000
213	A	214	TYR	0	-0.033	-0.013	40.825	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.009	-0.013	38.738	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.017	0.011	38.324	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.043	0.010	38.345	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	218	TYR	0	-0.015	0.011	38.402	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	219	CYS	0	-0.046	-0.032	34.188	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.041	0.022	34.219	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	221	HIS	0	0.060	0.054	35.387	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	PHE	0	-0.026	-0.018	32.147	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.004	0.002	30.714	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.061	-0.020	30.931	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.012	0.001	32.650	0.003	0.003	0.000	0.000	0.000	0.000
225	A	226	GLY	0	-0.049	-0.023	28.584	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	MET	0	0.070	0.056	25.192	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	228	HIS	0	0.015	0.004	23.708	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.954	0.970	25.343	0.100	0.100	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.015	0.030	28.959	0.004	0.004	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.014	-0.001	24.748	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.017	-0.012	26.843	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.047	0.023	28.116	0.003	0.003	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.008	0.011	28.960	0.004	0.004	0.000	0.000	0.000	0.000
234	A	235	ILE	0	0.002	-0.012	24.291	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	ASN	0	0.005	0.012	28.628	0.008	0.008	0.000	0.000	0.000	0.000
236	A	237	CYS	0	-0.062	-0.028	31.683	0.008	0.008	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.047	0.026	29.711	0.004	0.004	0.000	0.000	0.000	0.000
238	A	239	CYS	0	-0.078	-0.038	29.765	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.015	-0.031	32.215	0.005	0.005	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.950	-0.954	34.917	-0.117	-0.117	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.868	0.913	35.870	0.097	0.097	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.071	0.051	31.547	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.869	-0.937	32.003	-0.166	-0.166	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.803	-0.909	28.563	-0.214	-0.214	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.864	0.937	27.881	0.134	0.134	0.000	0.000	0.000	0.000
246	A	247	ARG	1	0.864	0.938	28.513	0.137	0.137	0.000	0.000	0.000	0.000
247	A	248	MET	0	0.012	0.021	24.236	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.826	0.899	23.850	0.234	0.234	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.824	0.907	23.700	0.155	0.155	0.000	0.000	0.000	0.000
250	A	251	ILE	0	0.026	0.006	24.166	-0.017	-0.017	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.052	-0.041	19.129	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.038	0.008	19.456	-0.039	-0.039	0.000	0.000	0.000	0.000
253	A	254	MET	0	-0.082	-0.022	19.558	-0.019	-0.019	0.000	0.000	0.000	0.000
254	A	255	MET	0	-0.031	-0.023	20.497	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	256	VAL	0	0.032	0.046	15.984	0.008	0.008	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.805	-0.911	14.297	-0.509	-0.509	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.823	0.910	16.134	0.408	0.408	0.000	0.000	0.000	0.000
258	A	259	CYS	0	-0.037	-0.003	19.213	0.049	0.049	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.079	0.038	14.535	0.027	0.027	0.000	0.000	0.000	0.000
260	A	261	GLY	0	-0.042	-0.015	19.226	0.014	0.014	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.024	-0.002	21.977	0.024	0.024	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.890	0.940	17.711	0.304	0.304	0.000	0.000	0.000	0.000
263	A	264	HIS	0	-0.034	-0.027	20.927	0.019	0.019	0.000	0.000	0.000	0.000
264	A	265	ALA	0	-0.011	-0.003	25.641	0.014	0.014	0.000	0.000	0.000	0.000
265	A	266	TYR	0	-0.008	-0.038	27.219	0.005	0.005	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.932	0.979	26.211	0.135	0.135	0.000	0.000	0.000	0.000
267	A	268	ILE	0	-0.049	-0.008	30.659	0.007	0.007	0.000	0.000	0.000	0.000
268	A	269	TYR	0	-0.031	-0.016	31.097	0.003	0.003	0.000	0.000	0.000	0.000
269	A	270	GLY	0	0.056	0.026	32.115	0.005	0.005	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.878	-0.914	27.218	-0.158	-0.158	0.000	0.000	0.000	0.000
271	A	272	MET	0	0.012	0.010	24.132	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	273	GLY	0	-0.010	-0.010	24.594	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	274	THR	0	-0.017	-0.041	25.296	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.769	-0.843	28.721	-0.126	-0.126	0.000	0.000	0.000	0.000
275	A	276	ILE	0	-0.021	-0.015	24.135	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	GLU	-1	-0.889	-0.929	25.267	-0.195	-0.195	0.000	0.000	0.000	0.000
277	A	278	ARG	1	0.811	0.907	28.107	0.127	0.127	0.000	0.000	0.000	0.000
278	A	279	CYS	0	-0.115	-0.050	31.008	0.008	0.008	0.000	0.000	0.000	0.000
279	A	280	PHE	0	0.026	0.011	27.724	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	281	ASP	-1	-0.800	-0.903	28.481	-0.186	-0.186	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.930	0.959	27.353	0.144	0.144	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.711	0.824	24.470	0.235	0.235	0.000	0.000	0.000	0.000
283	A	284	MET	0	0.040	0.021	23.690	-0.034	-0.034	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.034	0.023	23.457	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	286	PRO	0	0.013	0.004	20.671	-0.018	-0.018	0.000	0.000	0.000	0.000
286	A	287	ILE	0	0.012	0.023	18.808	-0.043	-0.043	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.034	0.011	18.900	-0.039	-0.039	0.000	0.000	0.000	0.000
288	A	289	ARG	1	0.808	0.887	20.076	0.197	0.197	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.052	-0.022	14.551	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	291	LEU	0	-0.003	0.005	14.765	-0.040	-0.040	0.000	0.000	0.000	0.000
291	A	292	TRP	0	-0.002	-0.011	16.471	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.821	0.912	10.382	0.773	0.773	0.000	0.000	0.000	0.000
293	A	294	VAL	0	-0.003	-0.001	17.403	0.038	0.038	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.973	0.991	14.689	0.471	0.471	0.000	0.000	0.000	0.000

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Manual

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)