FMO DATABASE

FMODB ID: G5571

Calculation Name: 5EE0-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: 5EE0

Chain ID: A

ChEMBL ID:
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UniProt ID: Q6Z1J6

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	364
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5793752.394957
FMO2-HF: Nuclear repulsion	5649323.810256
FMO2-HF: Total energy	-144428.5847
FMO2-MP2: Total energy	-144852.489325

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:16:PRO)

Summations of interaction energy for fragment #1(A:16: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.
-17.905	-17.202	9.792	-4.213	-6.28	0.018

Interaction energy analysis for fragmet #1(A:16:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.025

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	18	LEU	0	0.056	0.046	3.850	-0.615	1.029	-0.025	-0.747	-0.872	-0.001
4	A	19	GLY	0	0.030	0.009	7.112	0.389	0.389	0.000	0.000	0.000	0.000
5	A	20	ARG	1	0.809	0.880	8.781	-0.248	-0.248	0.000	0.000	0.000	0.000
6	A	21	PHE	0	-0.003	-0.013	4.340	0.109	0.185	-0.001	-0.005	-0.070	0.000
7	A	22	SER	0	-0.011	-0.010	9.378	-0.082	-0.082	0.000	0.000	0.000	0.000
8	A	23	SER	0	0.053	0.017	12.299	0.110	0.110	0.000	0.000	0.000	0.000
9	A	24	HIS	0	-0.001	0.018	14.748	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	25	LEU	0	-0.050	-0.018	11.886	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	26	LYS	1	0.849	0.907	16.463	-0.111	-0.111	0.000	0.000	0.000	0.000
12	A	27	ILE	0	-0.027	0.000	17.971	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	28	GLY	0	0.034	0.011	20.135	0.006	0.006	0.000	0.000	0.000	0.000
14	A	29	ILE	0	-0.052	-0.023	22.754	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	30	VAL	0	0.024	0.010	24.073	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	31	GLY	0	0.034	0.013	26.862	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	32	LEU	0	0.031	0.017	30.069	0.004	0.004	0.000	0.000	0.000	0.000
18	A	33	PRO	0	0.034	0.000	33.523	0.006	0.006	0.000	0.000	0.000	0.000
19	A	34	ASN	0	0.008	0.003	36.732	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	35	VAL	0	-0.009	0.009	32.213	0.001	0.001	0.000	0.000	0.000	0.000
21	A	36	GLY	0	0.007	0.011	35.004	0.001	0.001	0.000	0.000	0.000	0.000
22	A	37	LYS	1	0.831	0.909	29.652	0.027	0.027	0.000	0.000	0.000	0.000
23	A	38	SER	0	0.084	0.030	32.262	0.004	0.004	0.000	0.000	0.000	0.000
24	A	39	THR	0	-0.037	-0.014	34.547	0.005	0.005	0.000	0.000	0.000	0.000
25	A	40	PHE	0	0.049	0.013	26.784	0.005	0.005	0.000	0.000	0.000	0.000
26	A	41	PHE	0	0.042	0.030	29.203	0.005	0.005	0.000	0.000	0.000	0.000
27	A	42	ASN	0	0.011	0.013	31.853	0.009	0.009	0.000	0.000	0.000	0.000
28	A	43	ILE	0	-0.043	-0.017	33.048	0.005	0.005	0.000	0.000	0.000	0.000
29	A	44	VAL	0	-0.008	-0.011	28.509	0.007	0.007	0.000	0.000	0.000	0.000
30	A	45	THR	0	0.012	-0.009	31.178	0.009	0.009	0.000	0.000	0.000	0.000
31	A	46	LYS	1	0.792	0.885	33.383	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	47	LEU	0	-0.048	-0.010	31.091	0.002	0.002	0.000	0.000	0.000	0.000
33	A	48	SER	0	-0.081	-0.050	30.445	0.012	0.012	0.000	0.000	0.000	0.000
34	A	49	ILE	0	-0.033	-0.017	27.841	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	50	PRO	0	0.014	0.009	31.626	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	51	ALA	0	0.066	0.031	31.773	0.009	0.009	0.000	0.000	0.000	0.000
37	A	52	GLU	-1	-0.887	-0.948	32.417	0.090	0.090	0.000	0.000	0.000	0.000
38	A	53	ASN	0	-0.049	-0.026	31.301	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	54	PHE	0	-0.036	-0.032	26.386	0.016	0.016	0.000	0.000	0.000	0.000
40	A	55	PRO	0	0.035	0.010	30.249	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	56	PHE	0	-0.048	-0.013	28.493	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	57	CYS	0	-0.087	-0.033	26.418	0.015	0.015	0.000	0.000	0.000	0.000
43	A	58	THR	0	0.007	0.015	28.630	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	59	ILE	0	0.006	-0.001	28.096	0.010	0.010	0.000	0.000	0.000	0.000
45	A	60	ASP	-1	-0.882	-0.934	29.461	0.043	0.043	0.000	0.000	0.000	0.000
46	A	61	PRO	0	-0.028	-0.023	31.423	0.001	0.001	0.000	0.000	0.000	0.000
47	A	62	ASN	0	-0.079	-0.037	28.635	0.002	0.002	0.000	0.000	0.000	0.000
48	A	63	GLU	-1	-0.819	-0.894	25.472	0.079	0.079	0.000	0.000	0.000	0.000
49	A	64	ALA	0	0.013	0.007	27.156	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	65	ARG	1	0.829	0.890	23.809	-0.156	-0.156	0.000	0.000	0.000	0.000
51	A	66	VAL	0	0.024	0.030	25.917	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	67	TYR	0	0.048	0.024	25.981	0.018	0.018	0.000	0.000	0.000	0.000
53	A	68	VAL	0	-0.027	-0.018	22.048	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	69	PRO	0	0.030	0.029	25.371	0.011	0.011	0.000	0.000	0.000	0.000
55	A	70	ASP	-1	-0.738	-0.834	23.019	0.238	0.238	0.000	0.000	0.000	0.000
56	A	71	GLU	-1	-0.840	-0.908	26.377	0.118	0.118	0.000	0.000	0.000	0.000
57	A	72	ARG	1	0.698	0.814	19.590	-0.294	-0.294	0.000	0.000	0.000	0.000
58	A	73	PHE	0	0.027	0.005	26.162	0.006	0.006	0.000	0.000	0.000	0.000
59	A	74	ASP	-1	-0.818	-0.921	27.705	0.133	0.133	0.000	0.000	0.000	0.000
60	A	75	TRP	0	-0.023	-0.019	30.169	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	76	LEU	0	0.004	-0.004	26.581	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	77	CYS	0	-0.020	-0.003	30.946	0.001	0.001	0.000	0.000	0.000	0.000
63	A	78	GLN	0	-0.005	0.005	33.412	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	79	LEU	0	-0.055	-0.010	32.437	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	80	TYR	0	-0.043	-0.042	31.288	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	81	LYS	1	0.777	0.892	35.608	-0.114	-0.114	0.000	0.000	0.000	0.000
67	A	82	PRO	0	-0.017	0.020	33.688	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	83	LYS	1	0.802	0.878	36.601	-0.131	-0.131	0.000	0.000	0.000	0.000
69	A	84	SER	0	-0.051	-0.030	32.668	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	85	GLU	-1	-0.807	-0.918	32.055	0.141	0.141	0.000	0.000	0.000	0.000
71	A	86	VAL	0	-0.039	-0.019	27.185	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	87	SER	0	0.018	-0.001	26.976	0.016	0.016	0.000	0.000	0.000	0.000
73	A	88	ALA	0	0.015	0.020	21.829	0.005	0.005	0.000	0.000	0.000	0.000
74	A	89	TYR	0	-0.039	-0.036	22.425	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	90	LEU	0	-0.021	-0.004	19.954	0.032	0.032	0.000	0.000	0.000	0.000
76	A	91	GLU	-1	-0.747	-0.842	21.227	0.150	0.150	0.000	0.000	0.000	0.000
77	A	92	ILE	0	-0.042	-0.020	21.752	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	93	ASN	0	0.020	-0.008	23.794	0.012	0.012	0.000	0.000	0.000	0.000
79	A	94	ASP	-1	-0.832	-0.905	25.656	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	95	ILE	0	-0.006	0.011	22.947	0.002	0.002	0.000	0.000	0.000	0.000
81	A	96	ALA	0	-0.018	-0.010	27.584	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	97	GLY	0	0.007	0.002	30.807	0.004	0.004	0.000	0.000	0.000	0.000
83	A	98	LEU	0	-0.002	0.011	29.066	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	107	GLY	0	0.029	0.005	26.858	0.003	0.003	0.000	0.000	0.000	0.000
85	A	108	LEU	0	0.022	0.012	27.535	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	109	GLY	0	0.026	0.015	30.490	0.003	0.003	0.000	0.000	0.000	0.000
87	A	110	ASN	0	0.044	0.002	29.371	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	111	ALA	0	0.020	0.023	28.602	0.002	0.002	0.000	0.000	0.000	0.000
89	A	112	PHE	0	0.036	0.016	25.388	0.006	0.006	0.000	0.000	0.000	0.000
90	A	113	LEU	0	0.014	-0.001	24.277	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	114	SER	0	-0.039	-0.031	23.734	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	115	HIS	0	0.006	0.003	23.591	0.008	0.008	0.000	0.000	0.000	0.000
93	A	116	ILE	0	0.002	-0.003	21.072	0.009	0.009	0.000	0.000	0.000	0.000
94	A	117	ARG	1	0.853	0.939	17.957	0.172	0.172	0.000	0.000	0.000	0.000
95	A	118	ALA	0	-0.022	-0.004	18.399	0.001	0.001	0.000	0.000	0.000	0.000
96	A	119	VAL	0	-0.005	0.016	18.796	0.032	0.032	0.000	0.000	0.000	0.000
97	A	120	ASP	-1	-0.761	-0.861	13.726	0.103	0.103	0.000	0.000	0.000	0.000
98	A	121	GLY	0	0.048	0.020	14.391	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	122	ILE	0	-0.027	-0.012	16.986	0.026	0.026	0.000	0.000	0.000	0.000
100	A	123	PHE	0	0.038	0.008	20.551	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	124	HIS	0	0.036	0.014	23.486	0.013	0.013	0.000	0.000	0.000	0.000
102	A	125	VAL	0	-0.021	-0.016	25.221	0.002	0.002	0.000	0.000	0.000	0.000
103	A	126	LEU	0	-0.006	0.001	27.125	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	127	ARG	1	0.795	0.868	30.784	0.042	0.042	0.000	0.000	0.000	0.000
105	A	128	ALA	0	0.008	-0.004	33.978	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	129	PHE	0	-0.062	-0.044	35.938	0.003	0.003	0.000	0.000	0.000	0.000
107	A	130	GLU	-1	-0.727	-0.832	39.595	-0.043	-0.043	0.000	0.000	0.000	0.000
108	A	131	ASP	-1	-0.863	-0.921	42.733	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	132	LYS	1	0.898	0.926	45.244	0.010	0.010	0.000	0.000	0.000	0.000
110	A	133	GLU	-1	-0.897	-0.932	48.377	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	134	VAL	0	-0.042	-0.018	50.136	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	135	THR	0	0.005	-0.003	50.498	0.001	0.001	0.000	0.000	0.000	0.000
113	A	136	HIS	0	-0.006	-0.009	51.934	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	137	ILE	0	-0.049	-0.017	47.133	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	138	ASP	-1	-0.833	-0.892	44.932	-0.046	-0.046	0.000	0.000	0.000	0.000
116	A	139	ASP	-1	-0.820	-0.893	42.319	-0.037	-0.037	0.000	0.000	0.000	0.000
117	A	140	SER	0	-0.034	-0.041	40.946	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	141	VAL	0	-0.057	-0.027	37.465	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	142	ASP	-1	-0.823	-0.904	35.281	-0.089	-0.089	0.000	0.000	0.000	0.000
120	A	143	PRO	0	0.024	0.016	31.479	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	144	VAL	0	-0.010	-0.011	30.134	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	145	ARG	1	0.858	0.917	30.600	0.066	0.066	0.000	0.000	0.000	0.000
123	A	146	ASP	-1	-0.863	-0.906	31.575	-0.082	-0.082	0.000	0.000	0.000	0.000
124	A	147	LEU	0	-0.065	-0.025	25.473	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	148	GLU	-1	-0.756	-0.867	26.454	-0.209	-0.209	0.000	0.000	0.000	0.000
126	A	149	THR	0	-0.076	-0.042	27.871	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	150	ILE	0	-0.022	-0.019	25.243	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	151	GLY	0	0.011	0.006	23.596	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	152	GLU	-1	-0.816	-0.899	23.604	-0.229	-0.229	0.000	0.000	0.000	0.000
130	A	153	GLU	-1	-0.914	-0.952	25.583	-0.127	-0.127	0.000	0.000	0.000	0.000
131	A	154	LEU	0	-0.069	-0.046	21.445	0.002	0.002	0.000	0.000	0.000	0.000
132	A	155	ARG	1	0.831	0.891	20.584	0.233	0.233	0.000	0.000	0.000	0.000
133	A	156	LEU	0	0.024	0.018	22.123	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	157	LYS	1	0.792	0.882	23.540	0.132	0.132	0.000	0.000	0.000	0.000
135	A	158	ASP	-1	-0.717	-0.838	18.249	-0.295	-0.295	0.000	0.000	0.000	0.000
136	A	159	ILE	0	0.020	0.013	20.319	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	160	GLU	-1	-0.844	-0.894	22.205	-0.123	-0.123	0.000	0.000	0.000	0.000
138	A	161	PHE	0	-0.009	-0.006	17.591	0.011	0.011	0.000	0.000	0.000	0.000
139	A	162	VAL	0	-0.006	-0.013	17.211	0.002	0.002	0.000	0.000	0.000	0.000
140	A	163	GLN	0	-0.001	-0.013	19.959	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	164	ASN	0	-0.030	-0.024	23.410	0.021	0.021	0.000	0.000	0.000	0.000
142	A	165	LYS	1	0.874	0.944	17.045	0.246	0.246	0.000	0.000	0.000	0.000
143	A	166	ILE	0	-0.006	-0.006	20.767	0.001	0.001	0.000	0.000	0.000	0.000
144	A	167	ASP	-1	-0.811	-0.895	22.332	-0.143	-0.143	0.000	0.000	0.000	0.000
145	A	168	ASP	-1	-0.870	-0.926	23.217	-0.095	-0.095	0.000	0.000	0.000	0.000
146	A	169	LEU	0	-0.074	-0.004	18.214	0.013	0.013	0.000	0.000	0.000	0.000
147	A	170	GLU	-1	-0.846	-0.929	22.750	-0.155	-0.155	0.000	0.000	0.000	0.000
148	A	171	LYS	1	0.764	0.860	25.721	0.123	0.123	0.000	0.000	0.000	0.000
149	A	172	SER	0	-0.015	-0.019	23.878	0.017	0.017	0.000	0.000	0.000	0.000
150	A	173	MET	0	-0.005	0.002	23.475	0.004	0.004	0.000	0.000	0.000	0.000
151	A	174	LYS	1	0.912	0.974	26.148	0.102	0.102	0.000	0.000	0.000	0.000
152	A	175	ARG	1	0.814	0.898	28.474	0.078	0.078	0.000	0.000	0.000	0.000
153	A	176	SER	0	0.021	0.023	24.438	0.009	0.009	0.000	0.000	0.000	0.000
154	A	177	ASN	0	-0.012	-0.010	25.886	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	178	ASP	-1	-0.799	-0.903	19.904	-0.152	-0.152	0.000	0.000	0.000	0.000
156	A	179	LYS	1	0.931	0.972	18.393	0.255	0.255	0.000	0.000	0.000	0.000
157	A	180	GLN	0	0.002	-0.009	13.740	-0.065	-0.065	0.000	0.000	0.000	0.000
158	A	181	LEU	0	0.016	0.016	17.038	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	182	LYS	1	0.883	0.922	19.317	0.236	0.236	0.000	0.000	0.000	0.000
160	A	183	LEU	0	-0.079	-0.037	14.174	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	184	GLU	-1	-0.781	-0.895	14.167	-0.303	-0.303	0.000	0.000	0.000	0.000
162	A	185	HIS	0	-0.016	-0.006	15.799	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	186	GLU	-1	-0.876	-0.936	17.164	-0.329	-0.329	0.000	0.000	0.000	0.000
164	A	187	LEU	0	-0.035	0.009	10.721	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	188	CYS	0	-0.042	-0.023	14.897	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	189	GLU	-1	-0.811	-0.900	17.110	-0.264	-0.264	0.000	0.000	0.000	0.000
167	A	190	LYS	1	0.879	0.936	15.776	0.442	0.442	0.000	0.000	0.000	0.000
168	A	191	VAL	0	-0.010	-0.007	13.215	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	192	LYS	1	0.818	0.894	16.001	0.261	0.261	0.000	0.000	0.000	0.000
170	A	193	ALA	0	0.018	0.004	19.759	0.013	0.013	0.000	0.000	0.000	0.000
171	A	194	HIS	0	-0.062	-0.039	15.443	0.007	0.007	0.000	0.000	0.000	0.000
172	A	195	LEU	0	-0.023	-0.012	17.722	0.015	0.015	0.000	0.000	0.000	0.000
173	A	196	GLU	-1	-0.900	-0.933	20.019	-0.216	-0.216	0.000	0.000	0.000	0.000
174	A	197	ASP	-1	-0.883	-0.919	21.469	-0.301	-0.301	0.000	0.000	0.000	0.000
175	A	198	GLY	0	0.025	0.013	22.909	0.000	0.000	0.000	0.000	0.000	0.000
176	A	199	LYS	1	0.744	0.859	17.839	0.345	0.345	0.000	0.000	0.000	0.000
177	A	200	ASP	-1	-0.794	-0.896	17.128	-0.321	-0.321	0.000	0.000	0.000	0.000
178	A	201	VAL	0	0.041	0.009	11.889	-0.065	-0.065	0.000	0.000	0.000	0.000
179	A	202	ARG	1	0.760	0.870	11.557	0.207	0.207	0.000	0.000	0.000	0.000
180	A	203	PHE	0	-0.050	-0.002	11.999	-0.086	-0.086	0.000	0.000	0.000	0.000
181	A	204	GLY	0	0.030	0.019	12.210	0.089	0.089	0.000	0.000	0.000	0.000
182	A	205	ASP	-1	-0.968	-0.974	10.282	-1.414	-1.414	0.000	0.000	0.000	0.000
183	A	206	TRP	0	-0.060	-0.031	7.189	0.075	0.075	0.000	0.000	0.000	0.000
184	A	207	LYS	1	0.931	0.973	6.078	0.252	0.252	0.000	0.000	0.000	0.000
185	A	208	SER	0	0.019	-0.020	2.591	-1.997	-0.530	1.177	-0.926	-1.718	-0.001
186	A	209	ALA	0	0.013	0.009	3.555	0.098	0.223	-0.001	0.093	-0.216	0.000
187	A	210	ASP	-1	-0.798	-0.915	6.655	-0.800	-0.800	0.000	0.000	0.000	0.000
188	A	211	ILE	0	-0.005	0.000	2.967	-0.585	0.160	0.072	-0.225	-0.592	-0.002
189	A	212	GLU	-1	-1.004	-0.992	4.950	0.223	0.223	0.000	0.000	0.000	0.000
190	A	213	ILE	0	0.027	0.010	6.306	0.254	0.254	0.000	0.000	0.000	0.000
191	A	214	LEU	0	0.028	0.031	8.584	0.162	0.162	0.000	0.000	0.000	0.000
192	A	215	ASN	0	-0.019	-0.018	5.290	0.018	0.018	0.000	0.000	0.000	0.000
193	A	216	THR	0	-0.102	-0.053	9.479	0.198	0.198	0.000	0.000	0.000	0.000
194	A	217	PHE	0	0.002	-0.013	12.635	0.048	0.048	0.000	0.000	0.000	0.000
195	A	218	GLN	0	-0.107	-0.075	10.625	0.060	0.060	0.000	0.000	0.000	0.000
196	A	219	LEU	0	-0.011	0.002	14.240	0.044	0.044	0.000	0.000	0.000	0.000
197	A	220	LEU	0	-0.017	-0.021	15.554	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	221	THR	0	-0.041	-0.033	17.152	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	222	ALA	0	-0.017	-0.008	11.627	-0.057	-0.057	0.000	0.000	0.000	0.000
200	A	223	LYS	1	0.829	0.931	12.488	0.070	0.070	0.000	0.000	0.000	0.000
201	A	224	PRO	0	-0.003	0.021	12.502	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	225	VAL	0	-0.034	-0.020	15.135	0.069	0.069	0.000	0.000	0.000	0.000
203	A	226	VAL	0	-0.037	-0.019	18.569	0.002	0.002	0.000	0.000	0.000	0.000
204	A	227	TYR	0	-0.006	-0.016	20.330	0.023	0.023	0.000	0.000	0.000	0.000
205	A	228	LEU	0	-0.012	0.001	24.447	0.009	0.009	0.000	0.000	0.000	0.000
206	A	229	VAL	0	0.012	-0.004	27.309	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	230	ASN	0	0.053	0.026	30.335	0.011	0.011	0.000	0.000	0.000	0.000
208	A	231	MET	0	-0.017	0.006	33.011	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	232	SER	0	0.024	-0.008	36.439	0.007	0.007	0.000	0.000	0.000	0.000
210	A	233	GLU	-1	-0.749	-0.871	38.977	0.006	0.006	0.000	0.000	0.000	0.000
211	A	234	LYS	1	0.968	0.986	40.520	0.016	0.016	0.000	0.000	0.000	0.000
212	A	235	ASP	-1	-0.798	-0.871	37.898	-0.030	-0.030	0.000	0.000	0.000	0.000
213	A	236	TYR	0	0.001	-0.009	32.680	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	237	GLN	0	-0.016	0.001	36.977	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	238	ARG	1	0.792	0.891	39.460	0.027	0.027	0.000	0.000	0.000	0.000
216	A	239	LYS	1	0.866	0.937	35.111	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	240	LYS	1	0.923	0.954	36.065	0.025	0.025	0.000	0.000	0.000	0.000
218	A	241	ASN	0	-0.015	-0.032	35.454	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	242	LYS	1	0.827	0.894	36.814	0.041	0.041	0.000	0.000	0.000	0.000
220	A	243	PHE	0	0.021	0.017	34.772	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	244	LEU	0	0.010	0.004	29.668	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	245	PRO	0	0.000	-0.003	31.137	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	246	LYS	1	0.875	0.926	31.540	0.081	0.081	0.000	0.000	0.000	0.000
224	A	247	ILE	0	0.019	0.017	27.537	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	248	HIS	0	-0.005	-0.002	26.169	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	249	ALA	0	0.022	0.013	26.544	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	250	TRP	0	0.026	0.007	23.673	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	251	VAL	0	0.031	0.003	21.925	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	252	GLN	0	-0.079	-0.050	22.258	-0.039	-0.039	0.000	0.000	0.000	0.000
230	A	253	GLU	-1	-0.964	-0.974	22.539	-0.206	-0.206	0.000	0.000	0.000	0.000
231	A	254	HIS	1	0.775	0.886	21.597	0.196	0.196	0.000	0.000	0.000	0.000
232	A	255	GLY	0	0.063	0.016	18.119	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	256	GLY	0	-0.038	-0.012	17.446	-0.029	-0.029	0.000	0.000	0.000	0.000
234	A	257	GLU	-1	-0.793	-0.881	16.374	-0.276	-0.276	0.000	0.000	0.000	0.000
235	A	258	THR	0	-0.005	-0.015	18.559	0.013	0.013	0.000	0.000	0.000	0.000
236	A	259	ILE	0	0.011	0.019	20.601	0.005	0.005	0.000	0.000	0.000	0.000
237	A	260	ILE	0	-0.070	-0.042	23.371	0.013	0.013	0.000	0.000	0.000	0.000
238	A	261	PRO	0	-0.021	-0.011	26.802	0.000	0.000	0.000	0.000	0.000	0.000
239	A	262	PHE	0	0.013	0.007	30.511	0.009	0.009	0.000	0.000	0.000	0.000
240	A	263	SER	0	-0.001	-0.018	32.431	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	264	CYS	0	-0.003	-0.002	34.187	0.006	0.006	0.000	0.000	0.000	0.000
242	A	265	ALA	0	-0.019	0.002	35.976	0.004	0.004	0.000	0.000	0.000	0.000
243	A	266	PHE	0	0.081	0.031	36.352	0.002	0.002	0.000	0.000	0.000	0.000
244	A	267	GLU	-1	-0.725	-0.841	33.154	0.034	0.034	0.000	0.000	0.000	0.000
245	A	268	ARG	1	0.802	0.878	36.774	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	269	LEU	0	-0.063	-0.017	39.055	0.002	0.002	0.000	0.000	0.000	0.000
247	A	270	LEU	0	0.017	-0.005	37.223	0.002	0.002	0.000	0.000	0.000	0.000
248	A	271	ALA	0	0.008	0.006	37.375	0.003	0.003	0.000	0.000	0.000	0.000
249	A	272	ASP	-1	-0.819	-0.873	39.348	0.029	0.029	0.000	0.000	0.000	0.000
250	A	273	MET	0	-0.073	0.004	42.684	0.000	0.000	0.000	0.000	0.000	0.000
251	A	274	PRO	0	0.026	0.021	42.728	0.004	0.004	0.000	0.000	0.000	0.000
252	A	275	PRO	0	0.020	0.000	40.863	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	276	ASP	-1	-0.886	-0.942	42.331	0.040	0.040	0.000	0.000	0.000	0.000
254	A	277	GLU	-1	-0.866	-0.945	45.419	0.024	0.024	0.000	0.000	0.000	0.000
255	A	278	ALA	0	0.037	0.014	40.698	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	279	ALA	0	0.018	0.011	41.698	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	280	LYS	1	0.825	0.896	42.644	-0.025	-0.025	0.000	0.000	0.000	0.000
258	A	281	TYR	0	-0.003	-0.031	42.614	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	282	CYS	0	-0.057	-0.036	39.802	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	283	ALA	0	-0.020	-0.014	41.863	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	284	GLU	-1	-0.894	-0.918	44.059	0.014	0.014	0.000	0.000	0.000	0.000
262	A	285	ASN	0	-0.041	-0.022	43.591	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	286	GLN	0	-0.078	-0.029	42.101	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	287	ILE	0	-0.075	-0.027	38.191	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	288	ALA	0	0.061	0.017	35.181	0.004	0.004	0.000	0.000	0.000	0.000
266	A	289	SER	0	-0.033	-0.027	33.387	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	290	VAL	0	-0.039	-0.025	28.324	0.004	0.004	0.000	0.000	0.000	0.000
268	A	291	ILE	0	0.037	0.018	28.464	0.003	0.003	0.000	0.000	0.000	0.000
269	A	292	PRO	0	0.051	0.021	27.682	0.007	0.007	0.000	0.000	0.000	0.000
270	A	293	LYS	1	0.966	0.993	24.166	0.004	0.004	0.000	0.000	0.000	0.000
271	A	294	ILE	0	-0.011	0.010	23.727	0.005	0.005	0.000	0.000	0.000	0.000
272	A	295	ILE	0	0.043	0.025	23.176	0.002	0.002	0.000	0.000	0.000	0.000
273	A	296	LYS	1	0.819	0.886	21.568	-0.174	-0.174	0.000	0.000	0.000	0.000
274	A	297	THR	0	-0.063	-0.047	19.488	0.019	0.019	0.000	0.000	0.000	0.000
275	A	298	GLY	0	0.035	0.008	18.271	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	299	PHE	0	0.000	-0.006	17.614	0.010	0.010	0.000	0.000	0.000	0.000
277	A	300	ALA	0	-0.024	-0.014	15.308	0.054	0.054	0.000	0.000	0.000	0.000
278	A	301	ALA	0	-0.019	-0.008	13.632	0.043	0.043	0.000	0.000	0.000	0.000
279	A	302	ILE	0	-0.022	0.001	13.483	-0.050	-0.050	0.000	0.000	0.000	0.000
280	A	303	HIS	0	-0.027	-0.023	9.409	0.294	0.294	0.000	0.000	0.000	0.000
281	A	304	LEU	0	-0.010	0.010	11.411	0.288	0.288	0.000	0.000	0.000	0.000
282	A	305	ILE	0	-0.075	-0.042	12.518	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	306	TYR	0	-0.007	-0.047	15.489	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	307	PHE	0	-0.007	0.012	17.920	0.006	0.006	0.000	0.000	0.000	0.000
285	A	308	PHE	0	0.015	-0.012	19.858	-0.026	-0.026	0.000	0.000	0.000	0.000
286	A	309	THR	0	0.010	0.021	23.649	0.020	0.020	0.000	0.000	0.000	0.000
287	A	310	ALA	0	-0.005	-0.013	26.485	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	311	GLY	0	0.036	0.021	29.847	0.003	0.003	0.000	0.000	0.000	0.000
289	A	312	PRO	0	0.019	-0.002	33.457	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	313	ASP	-1	-0.853	-0.907	35.364	0.129	0.129	0.000	0.000	0.000	0.000
291	A	314	GLU	-1	-0.792	-0.885	30.245	0.196	0.196	0.000	0.000	0.000	0.000
292	A	315	VAL	0	-0.017	0.006	29.009	0.009	0.009	0.000	0.000	0.000	0.000
293	A	316	LYS	1	0.818	0.917	25.758	-0.231	-0.231	0.000	0.000	0.000	0.000
294	A	317	CYS	0	-0.045	-0.006	22.747	0.015	0.015	0.000	0.000	0.000	0.000
295	A	318	TRP	0	0.041	0.006	20.904	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	319	GLN	0	0.009	0.003	18.307	0.040	0.040	0.000	0.000	0.000	0.000
297	A	320	ILE	0	-0.027	-0.022	14.065	0.009	0.009	0.000	0.000	0.000	0.000
298	A	321	ARG	1	0.961	0.995	5.299	-2.718	-2.718	0.000	0.000	0.000	0.000
299	A	322	ARG	1	0.976	1.001	8.346	-0.626	-0.626	0.000	0.000	0.000	0.000
300	A	323	GLN	0	-0.008	-0.024	2.066	-9.957	-13.311	8.570	-2.403	-2.812	0.022
301	A	324	THR	0	-0.051	-0.027	7.815	0.012	0.012	0.000	0.000	0.000	0.000
302	A	325	LYS	1	0.870	0.930	8.743	-1.715	-1.715	0.000	0.000	0.000	0.000
303	A	326	ALA	0	0.019	0.009	12.506	-0.107	-0.107	0.000	0.000	0.000	0.000
304	A	327	PRO	0	-0.010	-0.003	14.993	-0.062	-0.062	0.000	0.000	0.000	0.000
305	A	328	GLN	0	0.012	-0.008	13.506	0.064	0.064	0.000	0.000	0.000	0.000
306	A	329	ALA	0	-0.012	0.000	16.127	-0.052	-0.052	0.000	0.000	0.000	0.000
307	A	330	ALA	0	0.005	0.010	17.447	-0.063	-0.063	0.000	0.000	0.000	0.000
308	A	331	GLY	0	0.011	0.006	19.739	-0.047	-0.047	0.000	0.000	0.000	0.000
309	A	332	THR	0	-0.120	-0.069	17.980	-0.038	-0.038	0.000	0.000	0.000	0.000
310	A	333	ILE	0	-0.039	-0.001	20.830	-0.033	-0.033	0.000	0.000	0.000	0.000
311	A	334	HIS	0	0.059	0.013	23.986	-0.021	-0.021	0.000	0.000	0.000	0.000
312	A	335	THR	0	0.043	0.040	23.267	0.014	0.014	0.000	0.000	0.000	0.000
313	A	336	ASP	-1	-0.825	-0.915	24.329	0.231	0.231	0.000	0.000	0.000	0.000
314	A	337	PHE	0	-0.058	-0.035	23.896	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	338	GLU	-1	-0.854	-0.921	17.732	0.561	0.561	0.000	0.000	0.000	0.000
316	A	339	ARG	1	0.765	0.861	21.679	-0.227	-0.227	0.000	0.000	0.000	0.000
317	A	340	GLY	0	0.015	0.012	23.989	-0.019	-0.019	0.000	0.000	0.000	0.000
318	A	341	PHE	0	-0.009	0.008	19.395	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	342	ILE	0	-0.064	-0.020	22.820	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	343	CYS	0	-0.030	-0.015	21.669	0.001	0.001	0.000	0.000	0.000	0.000
321	A	344	ALA	0	-0.012	-0.004	19.801	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	345	GLU	-1	-0.770	-0.825	21.874	0.244	0.244	0.000	0.000	0.000	0.000
323	A	346	VAL	0	-0.012	-0.007	19.929	0.011	0.011	0.000	0.000	0.000	0.000
324	A	347	MET	0	0.003	0.030	23.270	-0.024	-0.024	0.000	0.000	0.000	0.000
325	A	348	LYS	1	0.826	0.906	17.363	-0.437	-0.437	0.000	0.000	0.000	0.000
326	A	349	PHE	0	0.021	0.000	22.803	-0.034	-0.034	0.000	0.000	0.000	0.000
327	A	350	ASP	-1	-0.881	-0.954	22.207	0.232	0.232	0.000	0.000	0.000	0.000
328	A	351	ASP	-1	-0.803	-0.889	24.066	0.236	0.236	0.000	0.000	0.000	0.000
329	A	352	LEU	0	0.006	-0.007	26.886	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	353	LYS	1	0.864	0.950	28.240	-0.154	-0.154	0.000	0.000	0.000	0.000
331	A	354	GLU	-1	-0.893	-0.920	28.408	0.143	0.143	0.000	0.000	0.000	0.000
332	A	355	LEU	0	-0.013	-0.017	30.409	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	356	GLY	0	-0.018	0.007	32.736	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	357	SER	0	-0.015	-0.025	33.917	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	358	GLU	-1	-0.788	-0.890	31.113	0.186	0.186	0.000	0.000	0.000	0.000
336	A	359	SER	0	0.014	-0.008	32.456	0.008	0.008	0.000	0.000	0.000	0.000
337	A	360	ALA	0	0.015	0.023	34.440	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	361	VAL	0	0.029	0.012	27.889	0.000	0.000	0.000	0.000	0.000	0.000
339	A	362	LYS	1	0.787	0.882	29.937	-0.184	-0.184	0.000	0.000	0.000	0.000
340	A	363	ALA	0	-0.026	-0.009	31.622	0.000	0.000	0.000	0.000	0.000	0.000
341	A	364	ALA	0	-0.030	-0.010	30.706	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	365	GLY	0	-0.027	-0.007	29.301	0.002	0.002	0.000	0.000	0.000	0.000
343	A	366	LYS	1	0.809	0.876	25.769	-0.176	-0.176	0.000	0.000	0.000	0.000
344	A	367	TYR	0	-0.078	-0.062	25.027	0.021	0.021	0.000	0.000	0.000	0.000
345	A	368	ARG	1	0.835	0.903	17.733	-0.452	-0.452	0.000	0.000	0.000	0.000
346	A	369	GLN	0	-0.006	-0.042	23.527	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	370	GLU	-1	-0.817	-0.877	18.218	0.483	0.483	0.000	0.000	0.000	0.000
348	A	371	GLY	0	0.070	0.028	18.695	-0.016	-0.016	0.000	0.000	0.000	0.000
349	A	372	LYS	1	0.969	0.969	16.460	-0.354	-0.354	0.000	0.000	0.000	0.000
350	A	373	THR	0	-0.018	-0.012	13.105	0.064	0.064	0.000	0.000	0.000	0.000
351	A	374	TYR	0	0.004	0.003	12.035	0.204	0.204	0.000	0.000	0.000	0.000
352	A	375	VAL	0	-0.022	-0.019	8.596	0.130	0.130	0.000	0.000	0.000	0.000
353	A	376	VAL	0	0.007	0.010	11.798	-0.125	-0.125	0.000	0.000	0.000	0.000
354	A	377	GLN	0	-0.022	0.004	12.829	0.095	0.095	0.000	0.000	0.000	0.000
355	A	378	ASP	-1	-0.769	-0.880	14.644	0.368	0.368	0.000	0.000	0.000	0.000
356	A	379	GLY	0	0.032	0.015	16.561	-0.032	-0.032	0.000	0.000	0.000	0.000
357	A	380	ASP	-1	-0.792	-0.866	17.328	0.549	0.549	0.000	0.000	0.000	0.000
358	A	381	ILE	0	0.003	0.007	20.309	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	382	ILE	0	-0.033	-0.024	18.885	0.004	0.004	0.000	0.000	0.000	0.000
360	A	383	PHE	0	-0.003	-0.007	23.523	-0.021	-0.021	0.000	0.000	0.000	0.000
361	A	384	PHE	0	0.012	-0.003	19.534	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	385	LYS	1	0.825	0.916	24.680	-0.264	-0.264	0.000	0.000	0.000	0.000
363	A	386	PHE	0	0.041	0.020	25.094	0.024	0.024	0.000	0.000	0.000	0.000
364	A	387	ASN	0	-0.024	-0.014	26.886	-0.031	-0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:PRO)