FMO DATABASE

FMODB ID: 4J79N

Calculation Name: 3OBY-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: 3OBY

Chain ID: A

ChEMBL ID:
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UniProt ID: O29421

Base Structure: X-ray

Registration Date: 2023-09-24

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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4700567.271673
FMO2-HF: Nuclear repulsion	4573548.055987
FMO2-HF: Total energy	-127019.215687
FMO2-MP2: Total energy	-127395.850673

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:1:MET)

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

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.
-45.459	-35.615	37.917	-18.258	-29.501	-0.095

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.070 / q_NPA : -0.027

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	3	ILE	0	0.009	-0.008	2.682	0.774	3.204	0.458	-0.789	-2.099	0.003
4	A	4	VAL	0	-0.042	-0.022	4.829	-0.194	-0.141	-0.001	-0.006	-0.046	0.000
5	A	5	GLU	-1	-0.847	-0.924	8.265	0.259	0.259	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.894	-0.947	9.449	0.487	0.487	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.014	0.003	11.332	-0.081	-0.081	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.024	-0.001	11.955	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.919	0.954	15.241	-0.185	-0.185	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.914	-0.961	18.893	0.124	0.124	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.082	-0.043	15.636	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.885	-0.936	15.172	0.319	0.319	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.023	0.025	15.426	-0.046	-0.046	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.865	-0.921	12.330	0.791	0.791	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.002	0.005	6.791	-0.101	-0.101	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.776	0.894	8.799	-0.219	-0.219	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.005	-0.012	2.943	-1.729	-1.569	2.666	-0.647	-2.179	0.007
18	A	18	ILE	0	0.003	-0.010	4.258	-0.824	-0.266	0.010	-0.166	-0.403	0.000
19	A	19	PRO	0	-0.002	0.028	2.418	-1.291	0.346	3.731	-2.449	-2.919	-0.014
20	A	20	GLU	-1	-0.722	-0.827	1.884	-10.922	-13.963	11.210	-4.165	-4.004	-0.036
21	A	21	THR	0	0.034	0.016	3.581	0.727	1.041	0.001	-0.081	-0.234	0.000
22	A	22	LEU	0	0.024	-0.011	5.503	0.384	0.384	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.735	-0.823	6.042	-0.646	-0.646	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.708	-0.848	2.136	-16.471	-13.115	8.098	-4.807	-6.646	-0.055
25	A	25	LEU	0	-0.072	-0.046	3.318	0.677	0.890	0.047	0.231	-0.491	-0.003
26	A	26	TRP	0	-0.068	-0.054	5.462	0.217	0.217	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.010	-0.037	4.043	-0.302	-0.117	0.001	-0.018	-0.167	0.000
28	A	28	LEU	0	0.024	0.005	2.187	-1.342	-0.438	1.537	-0.432	-2.009	0.000
29	A	29	ARG	1	0.827	0.928	4.843	-0.218	-0.190	-0.001	-0.006	-0.021	0.000
30	A	30	PHE	0	-0.016	-0.016	7.966	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.038	0.008	5.174	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.013	-0.012	7.453	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.788	-0.865	9.851	0.188	0.188	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.885	0.933	13.524	-0.182	-0.182	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.017	0.011	16.907	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.797	-0.854	12.295	0.617	0.617	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.010	-0.003	14.821	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.006	-0.004	10.976	0.107	0.107	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.029	0.014	12.885	-0.139	-0.139	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.041	0.014	12.414	0.182	0.182	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.029	0.027	14.008	-0.093	-0.093	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.006	-0.004	16.358	0.011	0.011	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.989	1.005	18.893	-0.296	-0.296	0.000	0.000	0.000	0.000
44	A	59	VAL	0	-0.015	-0.025	24.908	0.000	0.000	0.000	0.000	0.000	0.000
45	A	60	THR	0	-0.032	-0.021	19.287	0.007	0.007	0.000	0.000	0.000	0.000
46	A	61	VAL	0	-0.010	-0.023	21.055	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	62	ARG	1	0.802	0.891	12.558	-0.758	-0.758	0.000	0.000	0.000	0.000
48	A	63	LEU	0	0.009	0.029	18.322	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	64	GLY	0	0.077	0.039	17.195	0.080	0.080	0.000	0.000	0.000	0.000
50	A	65	ILE	0	-0.066	-0.036	15.153	-0.062	-0.062	0.000	0.000	0.000	0.000
51	A	66	GLU	-1	-0.790	-0.881	16.926	0.323	0.323	0.000	0.000	0.000	0.000
52	A	67	VAL	0	-0.068	-0.031	13.522	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	68	GLU	-1	-0.809	-0.935	16.888	0.210	0.210	0.000	0.000	0.000	0.000
54	A	69	LYS	1	0.781	0.875	17.666	-0.230	-0.230	0.000	0.000	0.000	0.000
55	A	70	VAL	0	0.028	0.023	11.210	0.036	0.036	0.000	0.000	0.000	0.000
56	A	71	GLU	-1	-0.832	-0.897	14.080	0.142	0.142	0.000	0.000	0.000	0.000
57	A	72	PHE	0	0.052	0.035	9.419	0.067	0.067	0.000	0.000	0.000	0.000
58	A	73	HIS	0	-0.087	-0.053	14.081	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	74	ARG	1	0.903	0.930	16.610	-0.084	-0.084	0.000	0.000	0.000	0.000
60	A	75	PHE	0	-0.005	-0.005	19.442	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	76	ALA	0	0.016	0.004	16.771	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	77	ASN	0	0.016	0.013	12.046	0.030	0.030	0.000	0.000	0.000	0.000
63	A	78	ARG	1	0.911	0.947	11.856	-0.216	-0.216	0.000	0.000	0.000	0.000
64	A	79	LEU	0	0.000	0.022	7.803	-0.070	-0.070	0.000	0.000	0.000	0.000
65	A	80	ARG	1	0.823	0.902	11.372	-0.155	-0.155	0.000	0.000	0.000	0.000
66	A	81	VAL	0	0.032	0.013	10.933	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	82	SER	0	-0.018	-0.002	14.217	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	83	GLY	0	0.057	0.036	17.793	0.008	0.008	0.000	0.000	0.000	0.000
69	A	84	LYS	1	0.836	0.920	19.911	-0.243	-0.243	0.000	0.000	0.000	0.000
70	A	85	ILE	0	-0.040	-0.023	21.525	0.030	0.030	0.000	0.000	0.000	0.000
71	A	86	VAL	0	-0.044	-0.017	20.032	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	87	ALA	0	0.011	0.011	20.777	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	88	GLY	0	-0.003	0.003	21.776	0.031	0.031	0.000	0.000	0.000	0.000
74	A	89	ILE	0	-0.056	-0.052	22.673	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	90	GLU	-1	-0.851	-0.929	25.019	0.217	0.217	0.000	0.000	0.000	0.000
76	A	91	GLU	-1	-0.963	-0.965	26.888	0.169	0.169	0.000	0.000	0.000	0.000
77	A	92	SER	0	-0.026	-0.014	27.245	0.012	0.012	0.000	0.000	0.000	0.000
78	A	93	GLY	0	0.008	0.010	27.202	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	94	TYR	0	-0.031	-0.016	23.594	0.011	0.011	0.000	0.000	0.000	0.000
80	A	95	HIS	0	0.005	0.003	19.219	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	96	THR	0	-0.017	-0.024	17.462	0.010	0.010	0.000	0.000	0.000	0.000
82	A	97	LEU	0	-0.042	-0.015	13.904	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	98	ASN	0	-0.030	-0.023	13.809	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	99	ILE	0	0.007	0.005	7.341	-0.060	-0.060	0.000	0.000	0.000	0.000
85	A	100	THR	0	0.034	0.010	10.261	-0.138	-0.138	0.000	0.000	0.000	0.000
86	A	101	VAL	0	0.056	0.027	7.026	0.321	0.321	0.000	0.000	0.000	0.000
87	A	102	GLY	0	0.001	-0.010	6.530	-0.131	-0.131	0.000	0.000	0.000	0.000
88	A	103	LYS	1	0.791	0.909	8.012	-0.799	-0.799	0.000	0.000	0.000	0.000
89	A	104	GLU	-1	-0.840	-0.912	7.882	1.325	1.325	0.000	0.000	0.000	0.000
90	A	105	LEU	0	-0.068	-0.040	5.926	-0.410	-0.410	0.000	0.000	0.000	0.000
91	A	106	SER	0	-0.013	-0.029	8.186	0.436	0.436	0.000	0.000	0.000	0.000
92	A	107	ILE	0	-0.032	0.000	6.504	-0.192	-0.192	0.000	0.000	0.000	0.000
93	A	108	ILE	0	0.011	0.001	10.668	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	109	LYS	1	0.764	0.860	10.546	-0.636	-0.636	0.000	0.000	0.000	0.000
95	A	110	LYS	1	1.012	1.017	14.820	-0.220	-0.220	0.000	0.000	0.000	0.000
96	A	111	TRP	0	-0.021	-0.044	7.090	0.053	0.053	0.000	0.000	0.000	0.000
97	A	112	LYS	1	0.800	0.903	12.490	-0.293	-0.293	0.000	0.000	0.000	0.000
98	A	113	PRO	0	0.032	0.000	11.963	0.011	0.011	0.000	0.000	0.000	0.000
99	A	114	GLU	-1	-0.849	-0.931	11.705	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	115	GLN	0	-0.019	-0.028	8.126	-0.085	-0.085	0.000	0.000	0.000	0.000
101	A	116	LEU	0	0.039	0.018	6.997	-0.058	-0.058	0.000	0.000	0.000	0.000
102	A	117	GLU	-1	-0.843	-0.896	8.036	-0.573	-0.573	0.000	0.000	0.000	0.000
103	A	118	ARG	1	0.805	0.894	4.875	0.686	0.686	0.000	0.000	0.000	0.000
104	A	119	LEU	0	0.009	0.001	2.487	-1.588	-0.565	0.652	-0.272	-1.403	-0.001
105	A	120	ARG	1	0.968	0.992	3.759	-1.043	-0.670	0.006	-0.169	-0.210	-0.001
106	A	121	ARG	1	0.851	0.904	6.248	0.425	0.425	0.000	0.000	0.000	0.000
107	A	122	ALA	0	0.026	0.009	2.343	-0.843	-0.414	2.475	-0.890	-2.013	-0.004
108	A	123	VAL	0	-0.016	-0.007	2.901	-0.586	1.292	0.626	-0.734	-1.770	-0.007
109	A	124	GLU	-1	-1.055	-1.017	3.569	0.294	0.402	0.009	0.039	-0.155	0.000
110	A	125	ASP	-1	-0.868	-0.927	5.036	-0.758	-0.758	0.000	0.000	0.000	0.000
111	A	126	SER	0	-0.056	-0.015	2.114	-9.502	-10.704	6.391	-2.685	-2.504	0.015
112	A	127	ASN	0	0.050	0.020	4.848	-0.826	-0.771	-0.001	-0.022	-0.032	0.000
113	A	128	ARG	1	0.747	0.836	3.265	0.933	1.316	0.002	-0.190	-0.196	0.001
114	A	129	PRO	0	-0.012	0.008	9.387	0.018	0.018	0.000	0.000	0.000	0.000
115	A	130	GLU	-1	-0.757	-0.853	12.959	-0.205	-0.205	0.000	0.000	0.000	0.000
116	A	131	ILE	0	-0.028	-0.012	12.988	0.009	0.009	0.000	0.000	0.000	0.000
117	A	132	VAL	0	0.024	0.007	16.376	0.008	0.008	0.000	0.000	0.000	0.000
118	A	133	MET	0	-0.058	-0.020	16.264	0.006	0.006	0.000	0.000	0.000	0.000
119	A	134	LEU	0	0.036	0.018	21.116	0.009	0.009	0.000	0.000	0.000	0.000
120	A	135	THR	0	-0.074	-0.017	24.771	0.002	0.002	0.000	0.000	0.000	0.000
121	A	136	ILE	0	-0.002	-0.014	26.801	0.003	0.003	0.000	0.000	0.000	0.000
122	A	137	GLU	-1	-0.874	-0.957	30.206	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	138	GLU	-1	-0.857	-0.924	33.441	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	139	GLY	0	-0.031	-0.038	37.014	0.002	0.002	0.000	0.000	0.000	0.000
125	A	140	TYR	0	-0.076	-0.050	33.044	0.002	0.002	0.000	0.000	0.000	0.000
126	A	141	ALA	0	0.012	0.008	30.335	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	142	VAL	0	0.004	0.010	27.521	0.002	0.002	0.000	0.000	0.000	0.000
128	A	143	ALA	0	0.009	0.009	24.990	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	144	GLY	0	0.046	0.037	22.841	0.007	0.007	0.000	0.000	0.000	0.000
130	A	145	VAL	0	-0.030	0.010	18.484	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	146	LEU	0	-0.024	0.001	12.301	0.009	0.009	0.000	0.000	0.000	0.000
132	A	147	ARG	1	0.828	0.871	16.101	0.169	0.169	0.000	0.000	0.000	0.000
133	A	148	GLN	0	0.011	-0.005	13.399	0.018	0.018	0.000	0.000	0.000	0.000
134	A	149	TRP	0	-0.048	-0.030	15.047	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	150	GLY	0	-0.003	0.003	16.905	0.025	0.025	0.000	0.000	0.000	0.000
136	A	151	VAL	0	-0.070	-0.044	17.852	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	152	GLU	-1	-0.887	-0.931	19.713	-0.073	-0.073	0.000	0.000	0.000	0.000
138	A	153	GLU	-1	-0.943	-0.984	22.438	-0.066	-0.066	0.000	0.000	0.000	0.000
139	A	154	ILE	0	-0.050	-0.031	23.843	0.001	0.001	0.000	0.000	0.000	0.000
140	A	155	PHE	0	-0.010	-0.013	26.621	0.005	0.005	0.000	0.000	0.000	0.000
141	A	156	GLU	-1	-0.749	-0.848	29.337	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	157	GLU	-1	-0.823	-0.904	32.105	-0.053	-0.053	0.000	0.000	0.000	0.000
143	A	158	ARG	1	0.795	0.880	34.767	0.039	0.039	0.000	0.000	0.000	0.000
144	A	159	MET	0	-0.043	0.017	37.634	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	168	SER	0	-0.011	-0.021	45.441	0.001	0.001	0.000	0.000	0.000	0.000
146	A	169	ARG	1	0.954	0.975	43.944	0.033	0.033	0.000	0.000	0.000	0.000
147	A	170	LYS	1	0.913	0.946	38.080	0.042	0.042	0.000	0.000	0.000	0.000
148	A	171	GLU	-1	-0.884	-0.954	39.213	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	172	PHE	0	0.080	0.036	33.945	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	173	PHE	0	-0.011	-0.013	34.126	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	174	GLY	0	0.063	0.025	33.842	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	175	GLU	-1	-0.935	-0.957	34.886	-0.049	-0.049	0.000	0.000	0.000	0.000
153	A	176	VAL	0	-0.010	-0.007	29.887	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	177	ALA	0	-0.004	-0.014	30.068	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	178	ALA	0	0.050	0.036	30.340	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	179	LYS	1	0.813	0.906	30.345	0.058	0.058	0.000	0.000	0.000	0.000
157	A	180	LEU	0	-0.055	-0.036	24.818	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	181	GLU	-1	-0.921	-0.967	26.464	-0.087	-0.087	0.000	0.000	0.000	0.000
159	A	182	SER	0	-0.077	-0.024	28.153	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	183	PHE	0	-0.051	-0.039	21.386	0.000	0.000	0.000	0.000	0.000	0.000
161	A	184	ASP	-1	-0.922	-0.942	23.269	-0.136	-0.136	0.000	0.000	0.000	0.000
162	A	185	PHE	0	0.009	-0.022	19.486	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	186	LYN	0	0.016	0.014	15.364	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	187	TYR	0	0.024	0.016	14.679	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	188	LEU	0	-0.028	0.000	18.085	0.001	0.001	0.000	0.000	0.000	0.000
166	A	189	ILE	0	-0.022	-0.015	16.160	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	190	VAL	0	0.021	0.005	20.312	0.009	0.009	0.000	0.000	0.000	0.000
168	A	191	ALA	0	-0.016	-0.020	23.120	0.002	0.002	0.000	0.000	0.000	0.000
169	A	192	GLY	0	0.063	0.038	25.085	0.001	0.001	0.000	0.000	0.000	0.000
170	A	193	PRO	0	-0.029	-0.003	28.414	0.000	0.000	0.000	0.000	0.000	0.000
171	A	194	GLY	0	-0.020	-0.010	31.501	0.000	0.000	0.000	0.000	0.000	0.000
172	A	195	PHE	0	0.037	-0.003	31.776	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	196	ALA	0	0.036	0.041	32.718	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	197	LYS	1	0.834	0.921	26.596	0.059	0.059	0.000	0.000	0.000	0.000
175	A	198	ASN	0	-0.019	-0.021	29.336	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	199	ASP	-1	-0.850	-0.930	30.667	-0.051	-0.051	0.000	0.000	0.000	0.000
177	A	200	PHE	0	-0.039	-0.013	27.686	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	201	LEU	0	0.049	0.024	25.774	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	202	ASP	-1	-0.838	-0.905	29.180	-0.068	-0.068	0.000	0.000	0.000	0.000
180	A	203	PHE	0	-0.007	-0.006	32.270	0.001	0.001	0.000	0.000	0.000	0.000
181	A	204	LEU	0	-0.004	-0.005	27.029	0.000	0.000	0.000	0.000	0.000	0.000
182	A	205	LYS	1	0.802	0.884	28.468	0.076	0.076	0.000	0.000	0.000	0.000
183	A	206	GLU	-1	-0.970	-0.956	30.843	-0.054	-0.054	0.000	0.000	0.000	0.000
184	A	207	ARG	1	0.787	0.889	33.830	0.056	0.056	0.000	0.000	0.000	0.000
185	A	208	TYR	0	-0.069	-0.048	29.396	0.001	0.001	0.000	0.000	0.000	0.000
186	A	209	PRO	0	0.067	0.021	28.840	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	210	GLU	-1	-0.845	-0.907	26.246	-0.118	-0.118	0.000	0.000	0.000	0.000
188	A	211	MET	0	-0.016	0.014	24.599	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	212	ALA	0	-0.013	-0.019	24.033	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	213	LYS	1	0.789	0.890	22.503	0.130	0.130	0.000	0.000	0.000	0.000
191	A	214	ASN	0	-0.039	-0.002	19.363	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	215	ALA	0	0.011	0.012	20.066	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	216	VAL	0	0.015	0.012	18.282	0.005	0.005	0.000	0.000	0.000	0.000
194	A	217	VAL	0	0.010	0.004	21.602	0.002	0.002	0.000	0.000	0.000	0.000
195	A	218	VAL	0	-0.037	-0.005	19.623	0.002	0.002	0.000	0.000	0.000	0.000
196	A	219	ASP	-1	-0.802	-0.903	22.713	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	220	VAL	0	-0.028	-0.010	21.770	0.009	0.009	0.000	0.000	0.000	0.000
198	A	221	SER	0	0.029	-0.002	24.802	0.000	0.000	0.000	0.000	0.000	0.000
199	A	222	SER	0	-0.088	-0.030	25.918	0.005	0.005	0.000	0.000	0.000	0.000
200	A	223	VAL	0	0.095	0.044	27.727	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	224	GLY	0	0.082	0.041	27.420	0.005	0.005	0.000	0.000	0.000	0.000
202	A	225	SER	0	0.021	0.013	25.212	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	226	ARG	1	0.943	0.954	24.332	0.018	0.018	0.000	0.000	0.000	0.000
204	A	227	GLY	0	0.019	-0.003	24.240	0.000	0.000	0.000	0.000	0.000	0.000
205	A	228	PHE	0	0.081	0.039	20.824	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	229	ILE	0	0.013	0.012	19.611	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	230	GLU	-1	-0.831	-0.896	19.672	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	231	ILE	0	-0.008	-0.016	17.210	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	232	LEU	0	0.020	0.003	14.392	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	233	LYS	1	0.831	0.909	15.011	0.002	0.002	0.000	0.000	0.000	0.000
211	A	234	ARG	1	0.722	0.836	16.564	0.064	0.064	0.000	0.000	0.000	0.000
212	A	235	ARG	1	0.826	0.883	9.390	0.239	0.239	0.000	0.000	0.000	0.000
213	A	236	VAL	0	-0.008	0.003	12.807	-0.033	-0.033	0.000	0.000	0.000	0.000
214	A	237	VAL	0	0.060	0.027	10.021	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	238	ASP	-1	-0.762	-0.858	8.527	-0.531	-0.531	0.000	0.000	0.000	0.000
216	A	239	LYS	1	0.881	0.947	9.190	0.103	0.103	0.000	0.000	0.000	0.000
217	A	240	ILE	0	0.033	0.028	11.884	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	241	VAL	0	0.020	0.006	5.408	0.025	0.025	0.000	0.000	0.000	0.000
219	A	242	GLY	0	-0.004	0.000	8.678	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	243	GLU	-1	-0.958	-0.989	9.481	-0.207	-0.207	0.000	0.000	0.000	0.000
221	A	244	VAL	0	-0.019	-0.012	10.095	0.025	0.025	0.000	0.000	0.000	0.000
222	A	245	ARG	1	0.790	0.874	7.313	0.773	0.773	0.000	0.000	0.000	0.000
223	A	246	LEU	0	-0.042	-0.027	9.871	0.035	0.035	0.000	0.000	0.000	0.000
224	A	247	ALA	0	-0.019	-0.014	12.915	0.034	0.034	0.000	0.000	0.000	0.000
225	A	248	GLU	-1	-0.885	-0.940	9.804	-0.336	-0.336	0.000	0.000	0.000	0.000
226	A	249	GLU	-1	-0.887	-0.953	10.953	-0.460	-0.460	0.000	0.000	0.000	0.000
227	A	250	ALA	0	-0.019	-0.020	14.339	0.027	0.027	0.000	0.000	0.000	0.000
228	A	251	GLU	-1	-0.849	-0.921	16.624	-0.174	-0.174	0.000	0.000	0.000	0.000
229	A	252	TYR	0	-0.010	-0.016	12.595	0.018	0.018	0.000	0.000	0.000	0.000
230	A	253	ILE	0	-0.073	-0.039	17.836	0.020	0.020	0.000	0.000	0.000	0.000
231	A	254	ASP	-1	-0.858	-0.928	20.244	-0.135	-0.135	0.000	0.000	0.000	0.000
232	A	255	ARG	1	0.877	0.948	18.341	0.220	0.220	0.000	0.000	0.000	0.000
233	A	256	LEU	0	-0.023	-0.017	21.611	0.012	0.012	0.000	0.000	0.000	0.000
234	A	257	LEU	0	0.001	-0.003	23.410	0.015	0.015	0.000	0.000	0.000	0.000
235	A	258	GLU	-1	-0.918	-0.955	25.827	-0.115	-0.115	0.000	0.000	0.000	0.000
236	A	259	GLY	0	-0.050	-0.026	26.331	0.009	0.009	0.000	0.000	0.000	0.000
237	A	260	ILE	0	0.010	0.003	26.551	0.009	0.009	0.000	0.000	0.000	0.000
238	A	261	ALA	0	-0.083	-0.031	29.453	0.008	0.008	0.000	0.000	0.000	0.000
239	A	262	LYS	1	0.848	0.920	28.305	0.113	0.113	0.000	0.000	0.000	0.000
240	A	263	GLY	0	0.004	0.018	31.738	0.004	0.004	0.000	0.000	0.000	0.000
241	A	264	GLU	-1	-0.913	-0.942	29.813	-0.089	-0.089	0.000	0.000	0.000	0.000
242	A	265	ARG	1	0.803	0.883	26.670	0.099	0.099	0.000	0.000	0.000	0.000
243	A	266	VAL	0	0.004	0.021	24.574	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	267	ALA	0	-0.030	-0.005	25.002	0.011	0.011	0.000	0.000	0.000	0.000
245	A	268	TYR	0	-0.015	-0.022	24.603	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	269	GLY	0	0.061	0.045	24.903	0.010	0.010	0.000	0.000	0.000	0.000
247	A	270	LEU	0	-0.016	-0.023	22.951	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	271	ASP	-1	-0.897	-0.959	25.422	-0.054	-0.054	0.000	0.000	0.000	0.000
249	A	272	GLU	-1	-0.775	-0.864	27.586	-0.084	-0.084	0.000	0.000	0.000	0.000
250	A	273	VAL	0	0.022	0.012	21.446	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	274	ARG	1	0.904	0.959	24.500	0.048	0.048	0.000	0.000	0.000	0.000
252	A	275	GLU	-1	-0.873	-0.922	25.753	-0.066	-0.066	0.000	0.000	0.000	0.000
253	A	276	ALA	0	0.019	-0.001	25.289	0.001	0.001	0.000	0.000	0.000	0.000
254	A	277	HIS	0	-0.016	-0.037	20.230	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	278	ASN	0	-0.089	-0.025	24.354	0.002	0.002	0.000	0.000	0.000	0.000
256	A	279	TYR	0	0.001	0.000	27.306	0.006	0.006	0.000	0.000	0.000	0.000
257	A	280	ARG	1	0.789	0.891	21.888	0.090	0.090	0.000	0.000	0.000	0.000
258	A	281	ALA	0	0.008	0.011	24.058	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	282	ILE	0	-0.013	0.001	18.651	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	283	GLU	-1	-0.927	-0.932	18.927	-0.209	-0.209	0.000	0.000	0.000	0.000
261	A	284	VAL	0	0.011	-0.004	15.238	-0.032	-0.032	0.000	0.000	0.000	0.000
262	A	285	LEU	0	-0.009	0.006	15.705	0.033	0.033	0.000	0.000	0.000	0.000
263	A	286	LEU	0	-0.003	0.000	15.310	-0.044	-0.044	0.000	0.000	0.000	0.000
264	A	287	VAL	0	-0.003	-0.024	14.412	0.040	0.040	0.000	0.000	0.000	0.000
265	A	288	ALA	0	0.043	0.036	15.411	-0.035	-0.035	0.000	0.000	0.000	0.000
266	A	289	ASP	-1	-0.716	-0.847	14.281	-0.120	-0.120	0.000	0.000	0.000	0.000
267	A	290	GLU	-1	-0.859	-0.915	16.053	-0.040	-0.040	0.000	0.000	0.000	0.000
268	A	291	PHE	0	0.030	0.013	19.222	0.020	0.020	0.000	0.000	0.000	0.000
269	A	292	LEU	0	-0.019	-0.006	13.540	0.020	0.020	0.000	0.000	0.000	0.000
270	A	293	LEU	0	-0.083	-0.042	16.096	0.027	0.027	0.000	0.000	0.000	0.000
271	A	294	GLU	-1	-0.867	-0.931	18.811	0.002	0.002	0.000	0.000	0.000	0.000
272	A	295	GLU	-1	-0.800	-0.902	20.660	-0.028	-0.028	0.000	0.000	0.000	0.000
273	A	296	ARG	1	0.793	0.879	14.094	0.010	0.010	0.000	0.000	0.000	0.000
274	A	297	GLU	-1	-0.870	-0.913	20.073	0.068	0.068	0.000	0.000	0.000	0.000
275	A	298	LYS	1	0.731	0.862	23.258	0.024	0.024	0.000	0.000	0.000	0.000
276	A	299	TRP	0	-0.047	-0.047	21.833	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	300	ASP	-1	-0.789	-0.859	18.315	0.009	0.009	0.000	0.000	0.000	0.000
278	A	301	VAL	0	0.005	0.002	17.153	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	302	ASP	-1	-0.744	-0.844	14.143	-0.038	-0.038	0.000	0.000	0.000	0.000
280	A	303	GLY	0	0.029	0.003	15.453	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	304	LEU	0	-0.012	0.009	17.990	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	305	LEU	0	0.011	-0.004	12.433	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	306	ARG	1	0.799	0.890	13.392	-0.024	-0.024	0.000	0.000	0.000	0.000
284	A	307	GLU	-1	-0.785	-0.869	14.757	-0.087	-0.087	0.000	0.000	0.000	0.000
285	A	308	VAL	0	-0.027	-0.004	15.723	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	309	GLU	-1	-0.765	-0.853	10.358	-0.593	-0.593	0.000	0.000	0.000	0.000
287	A	310	GLU	-1	-0.994	-0.992	14.547	-0.085	-0.085	0.000	0.000	0.000	0.000
288	A	311	SER	0	-0.062	-0.036	16.534	0.025	0.025	0.000	0.000	0.000	0.000
289	A	312	GLY	0	-0.035	-0.024	16.542	0.010	0.010	0.000	0.000	0.000	0.000
290	A	313	GLY	0	-0.028	-0.007	16.513	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	314	LYS	1	0.867	0.912	8.938	0.664	0.664	0.000	0.000	0.000	0.000
292	A	315	VAL	0	-0.005	-0.006	10.919	0.062	0.062	0.000	0.000	0.000	0.000
293	A	316	VAL	0	-0.004	0.006	10.735	-0.102	-0.102	0.000	0.000	0.000	0.000
294	A	317	ILE	0	-0.055	-0.032	9.589	0.113	0.113	0.000	0.000	0.000	0.000
295	A	318	MET	0	0.009	0.024	10.916	-0.054	-0.054	0.000	0.000	0.000	0.000
296	A	319	SER	0	-0.008	-0.026	12.746	0.053	0.053	0.000	0.000	0.000	0.000
297	A	320	THR	0	-0.110	-0.093	14.414	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	321	GLU	-1	-0.937	-0.964	15.767	-0.104	-0.104	0.000	0.000	0.000	0.000
299	A	322	PHE	0	0.012	-0.008	12.731	0.004	0.004	0.000	0.000	0.000	0.000
300	A	323	GLU	-1	-0.790	-0.889	17.514	-0.111	-0.111	0.000	0.000	0.000	0.000
301	A	324	PRO	0	0.060	0.036	15.658	0.018	0.018	0.000	0.000	0.000	0.000
302	A	325	GLY	0	0.100	0.041	17.062	0.007	0.007	0.000	0.000	0.000	0.000
303	A	326	LYS	1	0.803	0.908	17.895	0.146	0.146	0.000	0.000	0.000	0.000
304	A	327	ARG	1	0.815	0.892	21.247	0.132	0.132	0.000	0.000	0.000	0.000
305	A	328	LEU	0	0.052	0.030	17.637	0.013	0.013	0.000	0.000	0.000	0.000
306	A	329	MET	0	-0.013	-0.009	20.885	0.007	0.007	0.000	0.000	0.000	0.000
307	A	330	SER	0	-0.097	-0.036	23.050	0.013	0.013	0.000	0.000	0.000	0.000
308	A	331	LEU	0	-0.042	-0.013	23.698	0.008	0.008	0.000	0.000	0.000	0.000
309	A	332	GLY	0	0.014	0.000	25.795	0.001	0.001	0.000	0.000	0.000	0.000
310	A	333	GLY	0	-0.034	-0.017	21.737	0.006	0.006	0.000	0.000	0.000	0.000
311	A	334	ILE	0	-0.037	-0.016	19.171	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	335	ALA	0	0.010	0.006	20.269	0.017	0.017	0.000	0.000	0.000	0.000
313	A	336	ALA	0	-0.019	-0.009	20.079	-0.019	-0.019	0.000	0.000	0.000	0.000
314	A	337	LEU	0	0.020	0.030	19.044	0.017	0.017	0.000	0.000	0.000	0.000
315	A	338	LEU	0	-0.024	-0.033	21.758	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	339	ARG	1	0.860	0.931	19.524	0.172	0.172	0.000	0.000	0.000	0.000
317	A	340	PHE	0	-0.041	-0.044	25.482	0.006	0.006	0.000	0.000	0.000	0.000
318	A	341	ASN	0	-0.015	-0.012	28.605	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	342	VAL	0	0.033	-0.002	28.652	0.001	0.001	0.000	0.000	0.000	0.000
320	A	343	LYS	1	0.801	0.882	31.562	0.077	0.077	0.000	0.000	0.000	0.000
321	A	344	GLY	0	-0.025	0.013	34.248	0.006	0.006	0.000	0.000	0.000	0.000

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