FMO DATABASE

FMODB ID: 9M482

Calculation Name: 4OQ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OQ1

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-26

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	334
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4342324.060482
FMO2-HF: Nuclear repulsion	4210488.826408
FMO2-HF: Total energy	-131835.234074
FMO2-MP2: Total energy	-132224.745479

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:26:GLU)

Summations of interaction energy for fragment #1(A:26:GLU)

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.
20.783	24.532	4.93	-3.246	-5.433	0.013

Interaction energy analysis for fragmet #1(A:26:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.976 / q_NPA : -1.000

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	28	HIS	1	0.850	0.925	2.557	-50.817	-49.008	2.165	-1.848	-2.127	0.016
4	A	29	THR	0	-0.026	-0.033	6.450	-0.439	-0.439	0.000	0.000	0.000	0.000
5	A	30	LEU	0	-0.046	-0.024	10.217	-0.433	-0.433	0.000	0.000	0.000	0.000
6	A	31	VAL	0	0.019	0.009	12.799	-0.620	-0.620	0.000	0.000	0.000	0.000
7	A	32	LEU	0	-0.026	-0.017	16.310	-0.195	-0.195	0.000	0.000	0.000	0.000
8	A	33	GLN	0	-0.022	-0.011	19.093	-0.655	-0.655	0.000	0.000	0.000	0.000
9	A	34	LEU	0	0.010	0.000	22.212	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	35	GLU	-1	-0.775	-0.876	25.522	9.625	9.625	0.000	0.000	0.000	0.000
11	A	36	ASN	0	-0.060	-0.059	29.193	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	37	TYR	0	-0.013	0.005	23.944	-0.063	-0.063	0.000	0.000	0.000	0.000
13	A	38	GLN	0	0.045	0.003	28.531	0.226	0.226	0.000	0.000	0.000	0.000
14	A	39	GLU	-1	-0.748	-0.826	30.882	8.294	8.294	0.000	0.000	0.000	0.000
15	A	40	VAL	0	-0.025	0.005	27.618	-0.080	-0.080	0.000	0.000	0.000	0.000
16	A	41	VAL	0	0.034	0.009	26.388	0.084	0.084	0.000	0.000	0.000	0.000
17	A	42	SER	0	-0.109	-0.066	29.015	-0.104	-0.104	0.000	0.000	0.000	0.000
18	A	43	GLN	0	0.013	0.014	31.868	-0.267	-0.267	0.000	0.000	0.000	0.000
19	A	44	LEU	0	-0.027	0.003	25.812	0.021	0.021	0.000	0.000	0.000	0.000
20	A	45	PRO	0	-0.029	-0.020	29.616	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	46	SER	0	0.009	-0.003	25.005	-0.118	-0.118	0.000	0.000	0.000	0.000
22	A	47	ARG	1	0.854	0.918	24.726	-11.141	-11.141	0.000	0.000	0.000	0.000
23	A	48	ASP	-1	-0.849	-0.922	20.498	14.550	14.550	0.000	0.000	0.000	0.000
24	A	49	GLY	0	-0.001	0.003	20.475	-0.535	-0.535	0.000	0.000	0.000	0.000
25	A	50	HIS	0	-0.049	-0.020	20.470	0.312	0.312	0.000	0.000	0.000	0.000
26	A	51	ARG	1	0.784	0.850	12.489	-19.525	-19.525	0.000	0.000	0.000	0.000
27	A	52	LEU	0	0.047	0.032	13.866	-0.773	-0.773	0.000	0.000	0.000	0.000
28	A	53	GLN	0	-0.036	-0.015	15.377	1.099	1.099	0.000	0.000	0.000	0.000
29	A	54	VAL	0	0.011	0.003	12.060	-0.506	-0.506	0.000	0.000	0.000	0.000
30	A	55	TRP	0	0.020	-0.004	15.098	0.143	0.143	0.000	0.000	0.000	0.000
31	A	56	LYS	1	0.802	0.900	9.486	-24.653	-24.653	0.000	0.000	0.000	0.000
32	A	57	LEU	0	-0.007	0.002	12.513	-0.701	-0.701	0.000	0.000	0.000	0.000
33	A	58	ASP	-1	-0.770	-0.851	13.602	17.344	17.344	0.000	0.000	0.000	0.000
34	A	59	ASP	-1	-0.832	-0.935	12.422	22.560	22.560	0.000	0.000	0.000	0.000
35	A	60	SER	0	-0.109	-0.059	15.602	-0.670	-0.670	0.000	0.000	0.000	0.000
36	A	61	TYR	0	-0.030	-0.008	17.235	-1.071	-1.071	0.000	0.000	0.000	0.000
37	A	62	SER	0	0.038	-0.001	16.640	1.179	1.179	0.000	0.000	0.000	0.000
38	A	63	TYR	0	0.055	0.012	14.962	-0.756	-0.756	0.000	0.000	0.000	0.000
39	A	64	ASP	-1	-0.919	-0.933	17.043	13.656	13.656	0.000	0.000	0.000	0.000
40	A	65	ASP	-1	-0.867	-0.922	20.279	11.718	11.718	0.000	0.000	0.000	0.000
41	A	66	ARG	1	0.863	0.919	19.049	-14.062	-14.062	0.000	0.000	0.000	0.000
42	A	67	VAL	0	-0.024	-0.013	21.100	-0.146	-0.146	0.000	0.000	0.000	0.000
43	A	68	GLN	0	-0.076	-0.045	24.807	-0.589	-0.589	0.000	0.000	0.000	0.000
44	A	69	ILE	0	0.065	0.033	19.474	-0.221	-0.221	0.000	0.000	0.000	0.000
45	A	70	VAL	0	0.002	0.005	21.469	-0.075	-0.075	0.000	0.000	0.000	0.000
46	A	71	ARG	1	0.848	0.914	23.626	-10.440	-10.440	0.000	0.000	0.000	0.000
47	A	72	ASP	-1	-0.841	-0.913	25.817	10.277	10.277	0.000	0.000	0.000	0.000
48	A	73	LEU	0	-0.016	-0.002	20.915	-0.215	-0.215	0.000	0.000	0.000	0.000
49	A	74	HIS	0	-0.060	-0.018	25.216	-0.442	-0.442	0.000	0.000	0.000	0.000
50	A	75	SER	0	-0.011	-0.005	27.220	-0.229	-0.229	0.000	0.000	0.000	0.000
51	A	76	TRP	0	-0.013	-0.005	23.398	0.156	0.156	0.000	0.000	0.000	0.000
52	A	77	ASP	-1	-0.791	-0.910	27.040	10.137	10.137	0.000	0.000	0.000	0.000
53	A	78	GLU	-1	-0.866	-0.938	23.736	13.166	13.166	0.000	0.000	0.000	0.000
54	A	79	ASN	0	-0.093	-0.051	24.957	0.490	0.490	0.000	0.000	0.000	0.000
55	A	80	LYS	1	0.816	0.903	24.987	-10.342	-10.342	0.000	0.000	0.000	0.000
56	A	81	LEU	0	-0.024	-0.007	20.971	0.430	0.430	0.000	0.000	0.000	0.000
57	A	82	SER	0	-0.067	-0.031	20.544	0.810	0.810	0.000	0.000	0.000	0.000
58	A	83	SER	0	-0.040	-0.023	19.910	0.049	0.049	0.000	0.000	0.000	0.000
59	A	84	PHE	0	-0.022	-0.004	16.474	1.104	1.104	0.000	0.000	0.000	0.000
60	A	85	LYS	1	0.963	0.984	9.211	-28.620	-28.620	0.000	0.000	0.000	0.000
61	A	86	LYS	1	0.863	0.944	13.884	-15.158	-15.158	0.000	0.000	0.000	0.000
62	A	87	THR	0	-0.032	-0.026	10.640	0.800	0.800	0.000	0.000	0.000	0.000
63	A	88	SER	0	-0.005	-0.005	12.837	-1.452	-1.452	0.000	0.000	0.000	0.000
64	A	89	PHE	0	0.031	0.034	7.706	1.055	1.055	0.000	0.000	0.000	0.000
65	A	90	GLU	-1	-0.790	-0.886	11.821	21.634	21.634	0.000	0.000	0.000	0.000
66	A	91	MET	0	-0.064	-0.015	14.175	0.594	0.594	0.000	0.000	0.000	0.000
67	A	92	THR	0	0.013	0.020	16.993	-0.733	-0.733	0.000	0.000	0.000	0.000
68	A	93	PHE	0	0.049	0.016	19.299	0.092	0.092	0.000	0.000	0.000	0.000
69	A	94	LEU	0	0.066	0.061	19.030	-0.697	-0.697	0.000	0.000	0.000	0.000
70	A	95	GLU	-1	-0.927	-0.973	23.012	11.601	11.601	0.000	0.000	0.000	0.000
71	A	96	ASN	0	-0.060	-0.042	24.863	-0.715	-0.715	0.000	0.000	0.000	0.000
72	A	97	GLN	0	-0.030	-0.010	18.860	-0.520	-0.520	0.000	0.000	0.000	0.000
73	A	98	ILE	0	-0.016	0.002	18.209	-0.076	-0.076	0.000	0.000	0.000	0.000
74	A	99	GLU	-1	-0.836	-0.913	15.295	16.482	16.482	0.000	0.000	0.000	0.000
75	A	100	VAL	0	-0.023	-0.022	12.330	-0.314	-0.314	0.000	0.000	0.000	0.000
76	A	101	SER	0	0.026	0.010	10.661	0.692	0.692	0.000	0.000	0.000	0.000
77	A	102	HIS	1	0.805	0.879	6.592	-29.479	-29.479	0.000	0.000	0.000	0.000
78	A	103	ILE	0	0.005	0.020	6.251	1.338	1.338	0.000	0.000	0.000	0.000
79	A	104	PRO	0	0.010	0.006	2.191	2.134	2.541	2.238	-1.347	-1.298	0.003
80	A	105	ASN	0	-0.030	-0.035	2.588	-5.501	-4.595	0.521	0.186	-1.613	-0.005
81	A	106	GLY	0	-0.018	-0.013	4.643	-0.210	-0.133	-0.001	-0.010	-0.066	0.000
82	A	107	LEU	0	-0.002	0.027	8.257	-0.502	-0.502	0.000	0.000	0.000	0.000
83	A	108	TYR	0	-0.027	-0.036	6.286	-0.630	-0.630	0.000	0.000	0.000	0.000
84	A	109	TYR	0	0.009	-0.017	13.006	-0.894	-0.894	0.000	0.000	0.000	0.000
85	A	110	VAL	0	-0.004	-0.007	15.610	0.640	0.640	0.000	0.000	0.000	0.000
86	A	111	ARG	1	0.893	0.937	18.154	-12.253	-12.253	0.000	0.000	0.000	0.000
87	A	112	SER	0	-0.042	-0.022	20.761	-0.623	-0.623	0.000	0.000	0.000	0.000
88	A	113	ILE	0	-0.010	0.017	19.465	0.682	0.682	0.000	0.000	0.000	0.000
89	A	114	ILE	0	0.031	0.007	21.203	0.184	0.184	0.000	0.000	0.000	0.000
90	A	115	GLN	0	0.015	0.040	24.154	-0.347	-0.347	0.000	0.000	0.000	0.000
91	A	116	THR	0	0.010	0.009	26.381	0.127	0.127	0.000	0.000	0.000	0.000
92	A	117	ASP	-1	-0.897	-0.953	28.985	9.536	9.536	0.000	0.000	0.000	0.000
93	A	118	ALA	0	-0.032	0.001	31.801	-0.346	-0.346	0.000	0.000	0.000	0.000
94	A	119	VAL	0	-0.030	0.003	28.315	-0.132	-0.132	0.000	0.000	0.000	0.000
95	A	120	SER	0	0.021	-0.012	28.400	0.251	0.251	0.000	0.000	0.000	0.000
96	A	121	TYR	0	-0.077	-0.073	24.545	-0.556	-0.556	0.000	0.000	0.000	0.000
97	A	122	PRO	0	0.076	0.044	24.654	0.565	0.565	0.000	0.000	0.000	0.000
98	A	123	ALA	0	0.016	-0.028	22.410	-0.349	-0.349	0.000	0.000	0.000	0.000
99	A	124	GLU	-1	-0.813	-0.865	21.942	12.126	12.126	0.000	0.000	0.000	0.000
100	A	125	PHE	0	-0.031	-0.022	16.243	-0.307	-0.307	0.000	0.000	0.000	0.000
101	A	126	LEU	0	0.043	0.022	16.444	0.326	0.326	0.000	0.000	0.000	0.000
102	A	127	PHE	0	-0.048	-0.028	9.729	-0.805	-0.805	0.000	0.000	0.000	0.000
103	A	128	GLU	-1	-0.863	-0.946	10.364	20.506	20.506	0.000	0.000	0.000	0.000
104	A	129	MET	0	-0.036	0.011	5.955	-0.496	-0.496	0.000	0.000	0.000	0.000
105	A	130	THR	0	0.077	0.035	6.117	1.522	1.522	0.000	0.000	0.000	0.000
106	A	131	ASP	-1	-0.829	-0.907	3.568	38.921	39.471	0.007	-0.227	-0.329	-0.001
107	A	132	GLN	0	-0.079	-0.048	5.859	-3.370	-3.370	0.000	0.000	0.000	0.000
108	A	133	THR	0	-0.058	-0.017	7.806	-1.935	-1.935	0.000	0.000	0.000	0.000
109	A	134	VAL	0	-0.011	-0.007	8.718	1.260	1.260	0.000	0.000	0.000	0.000
110	A	135	GLU	-1	-0.764	-0.846	8.556	26.347	26.347	0.000	0.000	0.000	0.000
111	A	136	PRO	0	-0.047	-0.024	10.569	-0.989	-0.989	0.000	0.000	0.000	0.000
112	A	137	LEU	0	0.046	0.020	11.053	-1.124	-1.124	0.000	0.000	0.000	0.000
113	A	138	VAL	0	-0.021	-0.017	12.749	-0.329	-0.329	0.000	0.000	0.000	0.000
114	A	139	ILE	0	-0.017	-0.008	15.533	-0.329	-0.329	0.000	0.000	0.000	0.000
115	A	140	VAL	0	0.009	0.008	18.697	-0.117	-0.117	0.000	0.000	0.000	0.000
116	A	141	ALA	0	0.020	0.014	20.670	-0.143	-0.143	0.000	0.000	0.000	0.000
117	A	142	LYS	1	0.777	0.877	22.630	-10.190	-10.190	0.000	0.000	0.000	0.000
118	A	143	LYS	1	0.855	0.949	25.642	-9.602	-9.602	0.000	0.000	0.000	0.000
119	A	144	THR	0	0.017	-0.009	26.327	-0.397	-0.397	0.000	0.000	0.000	0.000
120	A	145	ASP	-1	-0.873	-0.943	28.874	10.076	10.076	0.000	0.000	0.000	0.000
121	A	146	THR	0	-0.032	-0.017	31.700	-0.160	-0.160	0.000	0.000	0.000	0.000
122	A	147	MET	0	-0.038	0.008	33.861	-0.302	-0.302	0.000	0.000	0.000	0.000
123	A	148	THR	0	0.046	0.025	36.901	0.092	0.092	0.000	0.000	0.000	0.000
124	A	149	THR	0	0.019	-0.003	39.255	-0.127	-0.127	0.000	0.000	0.000	0.000
125	A	150	LYS	1	0.829	0.882	41.756	-7.126	-7.126	0.000	0.000	0.000	0.000
126	A	151	VAL	0	-0.003	0.012	45.212	-0.105	-0.105	0.000	0.000	0.000	0.000
127	A	152	LYS	1	0.850	0.907	48.638	-5.837	-5.837	0.000	0.000	0.000	0.000
128	A	153	LEU	0	-0.002	0.018	51.395	-0.064	-0.064	0.000	0.000	0.000	0.000
129	A	154	ILE	0	-0.033	-0.022	54.527	0.041	0.041	0.000	0.000	0.000	0.000
130	A	155	LYN	0	-0.001	-0.014	57.351	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	156	VAL	0	-0.012	-0.007	60.087	0.009	0.009	0.000	0.000	0.000	0.000
132	A	157	ASP	-1	-0.737	-0.864	63.614	4.591	4.591	0.000	0.000	0.000	0.000
133	A	158	GLN	0	0.038	-0.003	67.308	0.063	0.063	0.000	0.000	0.000	0.000
134	A	159	ASP	-1	-0.938	-0.950	69.931	4.312	4.312	0.000	0.000	0.000	0.000
135	A	160	HIS	0	-0.105	-0.063	64.665	0.066	0.066	0.000	0.000	0.000	0.000
136	A	161	ASN	0	-0.065	-0.031	64.955	0.072	0.072	0.000	0.000	0.000	0.000
137	A	162	ARG	1	0.831	0.889	56.849	-5.316	-5.316	0.000	0.000	0.000	0.000
138	A	163	LEU	0	-0.021	0.002	61.268	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	164	GLU	-1	-0.881	-0.927	56.368	5.547	5.547	0.000	0.000	0.000	0.000
140	A	165	GLY	0	-0.019	-0.020	57.481	-0.092	-0.092	0.000	0.000	0.000	0.000
141	A	166	VAL	0	-0.037	0.000	58.565	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	167	GLY	0	0.037	0.012	56.135	0.118	0.118	0.000	0.000	0.000	0.000
143	A	168	PHE	0	-0.014	-0.021	54.439	-0.068	-0.068	0.000	0.000	0.000	0.000
144	A	169	LYS	1	0.800	0.884	52.463	-5.833	-5.833	0.000	0.000	0.000	0.000
145	A	170	LEU	0	0.021	0.015	47.746	-0.074	-0.074	0.000	0.000	0.000	0.000
146	A	171	VAL	0	-0.018	-0.008	50.375	0.090	0.090	0.000	0.000	0.000	0.000
147	A	172	SER	0	0.058	0.029	48.066	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	173	VAL	0	-0.032	-0.015	50.195	-0.092	-0.092	0.000	0.000	0.000	0.000
149	A	174	ALA	0	-0.004	-0.010	51.127	0.082	0.082	0.000	0.000	0.000	0.000
150	A	175	ARG	1	0.907	0.934	52.909	-5.955	-5.955	0.000	0.000	0.000	0.000
151	A	176	ASP	-1	-0.795	-0.887	56.543	5.195	5.195	0.000	0.000	0.000	0.000
152	A	177	VAL	0	0.021	0.025	55.886	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	178	SER	0	0.012	-0.011	54.526	0.070	0.070	0.000	0.000	0.000	0.000
154	A	179	ALA	0	-0.043	-0.005	50.701	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	180	ALA	0	0.026	0.010	48.139	0.045	0.045	0.000	0.000	0.000	0.000
156	A	181	ALA	0	0.000	0.011	49.758	-0.039	-0.039	0.000	0.000	0.000	0.000
157	A	182	VAL	0	0.007	-0.005	44.762	0.133	0.133	0.000	0.000	0.000	0.000
158	A	183	PRO	0	-0.021	0.011	41.536	-0.068	-0.068	0.000	0.000	0.000	0.000
159	A	184	LEU	0	0.006	-0.004	42.475	0.083	0.083	0.000	0.000	0.000	0.000
160	A	185	ILE	0	0.002	0.008	36.742	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	186	GLY	0	0.036	0.013	40.205	-0.080	-0.080	0.000	0.000	0.000	0.000
162	A	187	GLU	-1	-0.975	-0.978	41.191	6.405	6.405	0.000	0.000	0.000	0.000
163	A	188	TYR	0	0.060	0.028	43.896	-0.024	-0.024	0.000	0.000	0.000	0.000
164	A	189	ARG	1	0.771	0.856	36.762	-8.060	-8.060	0.000	0.000	0.000	0.000
165	A	190	TYR	0	0.044	0.016	38.277	-0.108	-0.108	0.000	0.000	0.000	0.000
166	A	191	SER	0	0.028	-0.006	35.506	0.173	0.173	0.000	0.000	0.000	0.000
167	A	192	SER	0	-0.048	-0.027	35.937	-0.170	-0.170	0.000	0.000	0.000	0.000
168	A	193	SER	0	0.024	0.013	35.589	-0.052	-0.052	0.000	0.000	0.000	0.000
169	A	194	GLY	0	0.002	-0.002	37.661	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	195	GLN	0	-0.009	-0.026	39.620	-0.121	-0.121	0.000	0.000	0.000	0.000
171	A	196	VAL	0	0.012	-0.004	43.625	-0.119	-0.119	0.000	0.000	0.000	0.000
172	A	197	GLY	0	-0.006	0.006	46.298	-0.125	-0.125	0.000	0.000	0.000	0.000
173	A	198	ARG	1	0.834	0.923	43.609	-7.042	-7.042	0.000	0.000	0.000	0.000
174	A	199	THR	0	-0.008	0.018	49.222	-0.038	-0.038	0.000	0.000	0.000	0.000
175	A	200	LEU	0	-0.045	-0.006	48.424	0.101	0.101	0.000	0.000	0.000	0.000
176	A	201	TYR	0	-0.018	-0.047	51.520	-0.059	-0.059	0.000	0.000	0.000	0.000
177	A	202	THR	0	-0.035	-0.041	52.885	0.103	0.103	0.000	0.000	0.000	0.000
178	A	203	ASP	-1	-0.722	-0.840	52.451	5.793	5.793	0.000	0.000	0.000	0.000
179	A	204	LYS	1	0.886	0.939	51.797	-5.948	-5.948	0.000	0.000	0.000	0.000
180	A	205	ASN	0	-0.090	-0.054	53.470	-0.148	-0.148	0.000	0.000	0.000	0.000
181	A	206	GLY	0	0.013	0.016	56.968	-0.060	-0.060	0.000	0.000	0.000	0.000
182	A	207	GLU	-1	-0.839	-0.893	53.242	5.741	5.741	0.000	0.000	0.000	0.000
183	A	208	ILE	0	0.028	0.029	50.441	0.059	0.059	0.000	0.000	0.000	0.000
184	A	209	PHE	0	-0.039	-0.022	44.070	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	210	VAL	0	0.023	0.010	44.785	0.082	0.082	0.000	0.000	0.000	0.000
186	A	211	THR	0	-0.011	-0.014	41.159	0.049	0.049	0.000	0.000	0.000	0.000
187	A	212	ASN	0	-0.045	-0.038	36.642	0.149	0.149	0.000	0.000	0.000	0.000
188	A	213	LEU	0	0.035	0.040	40.124	0.105	0.105	0.000	0.000	0.000	0.000
189	A	214	PRO	0	0.028	0.038	40.417	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	215	LEU	0	0.010	0.028	42.288	-0.167	-0.167	0.000	0.000	0.000	0.000
191	A	216	GLY	0	0.005	0.004	44.677	0.038	0.038	0.000	0.000	0.000	0.000
192	A	217	ASN	0	-0.049	-0.016	48.026	-0.095	-0.095	0.000	0.000	0.000	0.000
193	A	218	TYR	0	-0.024	-0.040	45.093	0.099	0.099	0.000	0.000	0.000	0.000
194	A	219	ARG	1	0.768	0.849	51.649	-5.530	-5.530	0.000	0.000	0.000	0.000
195	A	220	PHE	0	0.032	0.017	50.482	0.087	0.087	0.000	0.000	0.000	0.000
196	A	221	LYS	1	0.815	0.878	55.119	-5.480	-5.480	0.000	0.000	0.000	0.000
197	A	222	GLU	-1	-0.749	-0.881	57.196	5.154	5.154	0.000	0.000	0.000	0.000
198	A	223	VAL	0	-0.063	-0.046	56.545	-0.076	-0.076	0.000	0.000	0.000	0.000
199	A	224	GLU	-1	-0.874	-0.908	57.625	5.400	5.400	0.000	0.000	0.000	0.000
200	A	225	PRO	0	0.031	0.032	60.596	0.035	0.035	0.000	0.000	0.000	0.000
201	A	226	LEU	0	0.008	0.013	62.941	-0.038	-0.038	0.000	0.000	0.000	0.000
202	A	227	ALA	0	0.022	-0.004	64.359	-0.073	-0.073	0.000	0.000	0.000	0.000
203	A	228	GLY	0	0.003	-0.006	67.868	0.001	0.001	0.000	0.000	0.000	0.000
204	A	229	TYR	0	-0.070	-0.042	66.719	-0.069	-0.069	0.000	0.000	0.000	0.000
205	A	230	ALA	0	-0.003	0.008	67.792	0.045	0.045	0.000	0.000	0.000	0.000
206	A	231	VAL	0	0.034	0.020	64.421	0.003	0.003	0.000	0.000	0.000	0.000
207	A	232	THR	0	-0.043	-0.035	66.777	-0.092	-0.092	0.000	0.000	0.000	0.000
208	A	233	THR	0	-0.025	-0.021	63.317	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	234	LEU	0	-0.017	0.009	61.633	0.053	0.053	0.000	0.000	0.000	0.000
210	A	235	ASP	-1	-0.776	-0.873	59.505	5.399	5.399	0.000	0.000	0.000	0.000
211	A	236	THR	0	-0.028	-0.026	58.068	-0.094	-0.094	0.000	0.000	0.000	0.000
212	A	237	ASP	-1	-0.830	-0.877	56.100	5.589	5.589	0.000	0.000	0.000	0.000
213	A	238	VAL	0	0.011	-0.001	51.362	-0.032	-0.032	0.000	0.000	0.000	0.000
214	A	239	GLN	0	-0.043	-0.028	51.068	0.045	0.045	0.000	0.000	0.000	0.000
215	A	240	LEU	0	-0.019	-0.002	45.876	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	241	VAL	0	0.045	0.007	47.339	0.082	0.082	0.000	0.000	0.000	0.000
217	A	242	ASP	-1	-0.786	-0.898	44.542	6.689	6.689	0.000	0.000	0.000	0.000
218	A	243	HIS	0	-0.007	-0.017	38.080	0.032	0.032	0.000	0.000	0.000	0.000
219	A	244	GLN	0	-0.069	-0.028	43.662	-0.041	-0.041	0.000	0.000	0.000	0.000
220	A	245	LEU	0	-0.058	-0.020	46.905	0.040	0.040	0.000	0.000	0.000	0.000
221	A	246	VAL	0	0.020	0.027	48.462	-0.134	-0.134	0.000	0.000	0.000	0.000
222	A	247	THR	0	-0.023	-0.030	51.155	0.068	0.068	0.000	0.000	0.000	0.000
223	A	248	ILE	0	-0.012	0.010	53.872	-0.082	-0.082	0.000	0.000	0.000	0.000
224	A	249	THR	0	-0.012	-0.023	56.694	0.035	0.035	0.000	0.000	0.000	0.000
225	A	250	VAL	0	0.013	0.018	58.827	-0.044	-0.044	0.000	0.000	0.000	0.000
226	A	251	VAL	0	0.031	0.027	61.527	0.003	0.003	0.000	0.000	0.000	0.000
227	A	252	ASN	0	-0.028	0.003	64.012	-0.034	-0.034	0.000	0.000	0.000	0.000
228	A	253	GLN	0	-0.022	-0.024	67.045	-0.085	-0.085	0.000	0.000	0.000	0.000
229	A	254	LYS	1	0.930	0.970	70.330	-4.413	-4.413	0.000	0.000	0.000	0.000
230	A	255	LEU	0	-0.038	-0.006	71.431	-0.074	-0.074	0.000	0.000	0.000	0.000
231	A	256	PRO	0	-0.037	-0.020	74.284	0.000	0.000	0.000	0.000	0.000	0.000
232	A	257	ARG	1	0.896	0.954	73.847	-4.189	-4.189	0.000	0.000	0.000	0.000
233	A	258	GLY	0	-0.036	-0.019	78.955	-0.049	-0.049	0.000	0.000	0.000	0.000
234	A	259	ASN	0	-0.004	-0.005	81.797	0.072	0.072	0.000	0.000	0.000	0.000
235	A	260	VAL	0	0.003	0.000	84.501	-0.029	-0.029	0.000	0.000	0.000	0.000
236	A	261	ASP	-1	-0.788	-0.852	86.794	3.591	3.591	0.000	0.000	0.000	0.000
237	A	262	PHE	0	0.032	0.009	85.521	-0.031	-0.031	0.000	0.000	0.000	0.000
238	A	263	MET	0	-0.039	-0.032	90.981	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	264	LYN	0	-0.008	0.009	91.715	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	265	VAL	0	0.003	-0.009	94.458	-0.030	-0.030	0.000	0.000	0.000	0.000
241	A	266	ASP	-1	-0.752	-0.836	97.857	3.172	3.172	0.000	0.000	0.000	0.000
242	A	267	GLY	0	-0.005	-0.021	100.190	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	268	ARG	1	0.896	0.950	100.901	-3.082	-3.082	0.000	0.000	0.000	0.000
244	A	269	THR	0	0.018	-0.024	104.462	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	270	ASN	0	-0.038	-0.012	101.985	0.013	0.013	0.000	0.000	0.000	0.000
246	A	271	THR	0	0.050	0.044	102.208	0.000	0.000	0.000	0.000	0.000	0.000
247	A	272	SER	0	0.011	0.006	98.067	0.008	0.008	0.000	0.000	0.000	0.000
248	A	273	LEU	0	-0.045	-0.015	96.269	-0.020	-0.020	0.000	0.000	0.000	0.000
249	A	274	GLN	0	0.017	0.023	93.004	0.007	0.007	0.000	0.000	0.000	0.000
250	A	275	GLY	0	-0.021	-0.012	90.815	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	276	ALA	0	-0.004	0.020	90.320	0.018	0.018	0.000	0.000	0.000	0.000
252	A	277	MET	0	-0.031	-0.017	83.998	0.010	0.010	0.000	0.000	0.000	0.000
253	A	278	PHE	0	0.039	0.008	84.076	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	279	LYS	1	0.851	0.914	74.851	-4.226	-4.226	0.000	0.000	0.000	0.000
255	A	280	VAL	0	-0.023	-0.013	78.956	-0.030	-0.030	0.000	0.000	0.000	0.000
256	A	281	MET	0	-0.026	-0.001	76.337	0.076	0.076	0.000	0.000	0.000	0.000
257	A	282	LYS	1	0.846	0.899	70.217	-4.564	-4.564	0.000	0.000	0.000	0.000
258	A	283	GLU	-1	-0.916	-0.971	74.784	4.253	4.253	0.000	0.000	0.000	0.000
259	A	284	GLU	-1	-0.741	-0.820	69.950	4.583	4.583	0.000	0.000	0.000	0.000
260	A	285	SER	0	-0.058	-0.034	69.052	0.059	0.059	0.000	0.000	0.000	0.000
261	A	286	GLY	0	0.032	0.015	71.125	0.022	0.022	0.000	0.000	0.000	0.000
262	A	287	HIS	0	-0.061	-0.024	69.180	-0.080	-0.080	0.000	0.000	0.000	0.000
263	A	288	TYR	0	-0.007	-0.009	74.046	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	289	THR	0	-0.005	-0.015	70.262	0.014	0.014	0.000	0.000	0.000	0.000
265	A	290	PRO	0	0.029	-0.005	71.439	-0.059	-0.059	0.000	0.000	0.000	0.000
266	A	291	VAL	0	-0.001	0.015	72.416	0.057	0.057	0.000	0.000	0.000	0.000
267	A	292	LEU	0	-0.012	-0.007	68.412	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	293	GLN	0	-0.010	-0.019	72.431	-0.038	-0.038	0.000	0.000	0.000	0.000
269	A	294	ASN	0	-0.048	-0.029	72.888	0.029	0.029	0.000	0.000	0.000	0.000
270	A	295	GLY	0	0.042	0.027	69.363	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	296	LYS	1	0.925	0.973	70.072	-4.137	-4.137	0.000	0.000	0.000	0.000
272	A	297	GLU	-1	-0.742	-0.871	72.124	4.327	4.327	0.000	0.000	0.000	0.000
273	A	298	VAL	0	-0.030	-0.004	74.090	-0.044	-0.044	0.000	0.000	0.000	0.000
274	A	299	VAL	0	-0.008	-0.007	77.400	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	300	VAL	0	-0.010	0.008	80.196	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	301	THR	0	-0.031	-0.039	83.823	0.001	0.001	0.000	0.000	0.000	0.000
277	A	302	SER	0	-0.054	-0.010	87.188	0.005	0.005	0.000	0.000	0.000	0.000
278	A	303	GLY	0	0.066	0.026	90.864	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	304	LYS	1	0.950	0.961	92.693	-3.347	-3.347	0.000	0.000	0.000	0.000
280	A	305	ASP	-1	-0.833	-0.916	94.792	3.359	3.359	0.000	0.000	0.000	0.000
281	A	306	GLY	0	0.004	-0.012	94.850	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	307	ARG	1	0.804	0.898	92.179	-3.402	-3.402	0.000	0.000	0.000	0.000
283	A	308	PHE	0	0.031	0.005	86.660	0.016	0.016	0.000	0.000	0.000	0.000
284	A	309	ARG	1	0.742	0.835	85.496	-3.716	-3.716	0.000	0.000	0.000	0.000
285	A	310	VAL	0	0.028	0.026	81.593	0.041	0.041	0.000	0.000	0.000	0.000
286	A	311	GLU	-1	-0.779	-0.867	81.461	3.734	3.734	0.000	0.000	0.000	0.000
287	A	312	GLY	0	0.005	0.009	78.458	0.059	0.059	0.000	0.000	0.000	0.000
288	A	313	LEU	0	-0.010	-0.028	76.752	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	314	GLU	-1	-0.791	-0.904	73.049	4.253	4.253	0.000	0.000	0.000	0.000
290	A	315	TYR	0	-0.035	-0.006	76.407	-0.042	-0.042	0.000	0.000	0.000	0.000
291	A	316	GLY	0	0.069	0.042	76.788	0.062	0.062	0.000	0.000	0.000	0.000
292	A	317	THR	0	-0.019	-0.011	78.413	-0.070	-0.070	0.000	0.000	0.000	0.000
293	A	318	TYR	0	-0.048	-0.022	75.812	0.078	0.078	0.000	0.000	0.000	0.000
294	A	319	TYR	0	0.028	-0.004	78.608	-0.081	-0.081	0.000	0.000	0.000	0.000
295	A	320	LEU	0	-0.031	0.000	81.234	0.042	0.042	0.000	0.000	0.000	0.000
296	A	321	TRP	0	0.034	0.017	80.564	-0.031	-0.031	0.000	0.000	0.000	0.000
297	A	322	GLU	-1	-0.811	-0.909	82.606	3.613	3.613	0.000	0.000	0.000	0.000
298	A	323	LEU	0	-0.060	-0.031	80.319	0.034	0.034	0.000	0.000	0.000	0.000
299	A	324	GLN	0	-0.016	-0.016	84.179	0.011	0.011	0.000	0.000	0.000	0.000
300	A	325	ALA	0	0.047	0.043	87.767	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	326	PRO	0	-0.001	-0.004	91.278	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	327	THR	0	0.044	0.005	94.136	0.004	0.004	0.000	0.000	0.000	0.000
303	A	328	GLY	0	0.012	0.018	96.093	-0.039	-0.039	0.000	0.000	0.000	0.000
304	A	329	TYR	0	-0.066	-0.055	95.617	-0.045	-0.045	0.000	0.000	0.000	0.000
305	A	330	VAL	0	-0.057	-0.025	94.149	0.022	0.022	0.000	0.000	0.000	0.000
306	A	331	GLN	0	-0.021	-0.014	86.619	0.000	0.000	0.000	0.000	0.000	0.000
307	A	332	LEU	0	-0.029	-0.012	89.219	-0.034	-0.034	0.000	0.000	0.000	0.000
308	A	333	THR	0	-0.028	-0.023	89.078	0.034	0.034	0.000	0.000	0.000	0.000
309	A	334	SER	0	-0.009	0.003	86.508	0.025	0.025	0.000	0.000	0.000	0.000
310	A	335	PRO	0	0.007	0.006	82.331	-0.033	-0.033	0.000	0.000	0.000	0.000
311	A	336	VAL	0	0.000	0.012	85.157	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	337	SER	0	-0.014	-0.003	83.208	0.031	0.031	0.000	0.000	0.000	0.000
313	A	338	PHE	0	-0.025	-0.015	81.816	-0.056	-0.056	0.000	0.000	0.000	0.000
314	A	339	THR	0	0.013	-0.008	82.348	0.036	0.036	0.000	0.000	0.000	0.000
315	A	340	ILE	0	-0.052	0.001	81.032	-0.055	-0.055	0.000	0.000	0.000	0.000
316	A	341	GLY	0	0.056	0.007	81.518	0.052	0.052	0.000	0.000	0.000	0.000
317	A	342	LYS	1	0.950	0.980	83.304	-3.742	-3.742	0.000	0.000	0.000	0.000
318	A	343	ASP	-1	-0.812	-0.881	85.214	3.541	3.541	0.000	0.000	0.000	0.000
319	A	344	THR	0	0.002	0.002	88.398	-0.015	-0.015	0.000	0.000	0.000	0.000
320	A	345	ARG	1	0.775	0.858	90.259	-3.541	-3.541	0.000	0.000	0.000	0.000
321	A	346	LYS	1	0.878	0.946	89.418	-3.555	-3.555	0.000	0.000	0.000	0.000
322	A	347	GLU	-1	-0.796	-0.867	92.777	3.455	3.455	0.000	0.000	0.000	0.000
323	A	348	LEU	0	-0.017	-0.017	93.491	0.036	0.036	0.000	0.000	0.000	0.000
324	A	349	VAL	0	-0.013	-0.011	92.948	0.029	0.029	0.000	0.000	0.000	0.000
325	A	350	THR	0	-0.018	-0.028	90.301	-0.025	-0.025	0.000	0.000	0.000	0.000
326	A	351	VAL	0	-0.030	-0.019	92.824	0.013	0.013	0.000	0.000	0.000	0.000
327	A	352	VAL	0	0.014	0.020	90.456	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	353	LYS	1	0.888	0.950	93.800	-3.251	-3.251	0.000	0.000	0.000	0.000
329	A	354	ASN	0	0.062	0.017	94.051	0.051	0.051	0.000	0.000	0.000	0.000
330	A	355	ASN	0	-0.029	-0.013	96.667	-0.066	-0.066	0.000	0.000	0.000	0.000
331	A	356	LYS	1	0.949	0.965	98.133	-3.101	-3.101	0.000	0.000	0.000	0.000
332	A	357	ARG	1	0.903	0.945	92.983	-3.418	-3.418	0.000	0.000	0.000	0.000
333	A	358	PRO	0	-0.008	0.001	99.920	-0.019	-0.019	0.000	0.000	0.000	0.000
334	A	359	ARG	1	0.946	0.978	100.493	-3.167	-3.167	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:GLU)