FMO DATABASE

FMODB ID: 379JL

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	OptH
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	-4339058.20567
FMO2-HF: Nuclear repulsion	4207226.732676
FMO2-HF: Total energy	-131831.472994
FMO2-MP2: Total energy	-132220.957628

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.
17.626	19.821	6.924	-4.059	-5.06	-0.003

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 : -0.992 / q_NPA : -1.008

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	0.881	0.964	3.377	-50.823	-47.397	0.116	-1.754	-1.788	0.005
4	A	29	THR	0	0.008	-0.014	6.147	-0.076	-0.076	0.000	0.000	0.000	0.000
5	A	30	LEU	0	-0.080	-0.039	9.692	-0.730	-0.730	0.000	0.000	0.000	0.000
6	A	31	VAL	0	0.050	0.025	12.058	-0.483	-0.483	0.000	0.000	0.000	0.000
7	A	32	LEU	0	-0.046	-0.023	15.787	-0.268	-0.268	0.000	0.000	0.000	0.000
8	A	33	GLN	0	0.002	-0.009	18.416	-0.604	-0.604	0.000	0.000	0.000	0.000
9	A	34	LEU	0	-0.005	-0.007	21.605	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	35	GLU	-1	-0.851	-0.941	24.698	9.726	9.726	0.000	0.000	0.000	0.000
11	A	36	ASN	0	-0.070	-0.053	28.370	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	37	TYR	0	-0.005	-0.009	22.991	0.036	0.036	0.000	0.000	0.000	0.000
13	A	38	GLN	0	0.029	0.001	27.881	0.150	0.150	0.000	0.000	0.000	0.000
14	A	39	GLU	-1	-0.767	-0.854	30.218	8.446	8.446	0.000	0.000	0.000	0.000
15	A	40	VAL	0	-0.001	0.034	26.960	-0.106	-0.106	0.000	0.000	0.000	0.000
16	A	41	VAL	0	0.024	0.015	25.718	0.035	0.035	0.000	0.000	0.000	0.000
17	A	42	SER	0	-0.128	-0.079	28.276	-0.122	-0.122	0.000	0.000	0.000	0.000
18	A	43	GLN	0	0.028	0.005	31.202	-0.259	-0.259	0.000	0.000	0.000	0.000
19	A	44	LEU	0	-0.043	-0.026	25.275	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	45	PRO	0	-0.026	-0.005	28.780	-0.063	-0.063	0.000	0.000	0.000	0.000
21	A	46	SER	0	0.020	-0.003	24.576	-0.182	-0.182	0.000	0.000	0.000	0.000
22	A	47	ARG	1	0.879	0.930	24.250	-11.532	-11.532	0.000	0.000	0.000	0.000
23	A	48	ASP	-1	-0.917	-0.957	20.687	14.879	14.879	0.000	0.000	0.000	0.000
24	A	49	GLY	0	0.063	0.042	19.787	-0.522	-0.522	0.000	0.000	0.000	0.000
25	A	50	HIS	0	-0.036	-0.012	19.976	0.102	0.102	0.000	0.000	0.000	0.000
26	A	51	ARG	1	0.872	0.907	12.113	-19.829	-19.829	0.000	0.000	0.000	0.000
27	A	52	LEU	0	0.031	0.020	13.564	-0.842	-0.842	0.000	0.000	0.000	0.000
28	A	53	GLN	0	-0.036	-0.025	14.807	1.477	1.477	0.000	0.000	0.000	0.000
29	A	54	VAL	0	-0.007	-0.004	11.476	-0.387	-0.387	0.000	0.000	0.000	0.000
30	A	55	TRP	0	0.014	0.005	14.951	0.160	0.160	0.000	0.000	0.000	0.000
31	A	56	LYS	1	0.922	0.958	7.810	-28.617	-28.617	0.000	0.000	0.000	0.000
32	A	57	LEU	0	-0.033	-0.024	12.559	-0.534	-0.534	0.000	0.000	0.000	0.000
33	A	58	ASP	-1	-0.804	-0.843	13.303	16.928	16.928	0.000	0.000	0.000	0.000
34	A	59	ASP	-1	-0.860	-0.958	13.636	20.181	20.181	0.000	0.000	0.000	0.000
35	A	60	SER	0	-0.181	-0.119	16.075	-0.727	-0.727	0.000	0.000	0.000	0.000
36	A	61	TYR	0	-0.041	-0.027	16.840	-1.023	-1.023	0.000	0.000	0.000	0.000
37	A	62	SER	0	0.105	0.052	16.513	1.066	1.066	0.000	0.000	0.000	0.000
38	A	63	TYR	0	0.026	0.006	14.907	-0.719	-0.719	0.000	0.000	0.000	0.000
39	A	64	ASP	-1	-0.935	-0.968	17.026	13.455	13.455	0.000	0.000	0.000	0.000
40	A	65	ASP	-1	-0.901	-0.944	20.101	11.848	11.848	0.000	0.000	0.000	0.000
41	A	66	ARG	1	0.869	0.918	18.835	-13.837	-13.837	0.000	0.000	0.000	0.000
42	A	67	VAL	0	-0.041	-0.019	20.861	-0.193	-0.193	0.000	0.000	0.000	0.000
43	A	68	GLN	0	0.013	-0.007	24.478	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	69	ILE	0	0.096	0.063	19.020	-0.177	-0.177	0.000	0.000	0.000	0.000
45	A	70	VAL	0	-0.024	-0.010	20.906	-0.095	-0.095	0.000	0.000	0.000	0.000
46	A	71	ARG	1	0.914	0.957	23.141	-10.125	-10.125	0.000	0.000	0.000	0.000
47	A	72	ASP	-1	-0.926	-0.966	25.327	10.349	10.349	0.000	0.000	0.000	0.000
48	A	73	LEU	0	-0.040	-0.035	20.574	-0.129	-0.129	0.000	0.000	0.000	0.000
49	A	74	HIS	0	-0.102	-0.045	24.796	-0.364	-0.364	0.000	0.000	0.000	0.000
50	A	75	SER	0	-0.048	-0.024	26.939	-0.084	-0.084	0.000	0.000	0.000	0.000
51	A	76	TRP	0	0.018	-0.003	23.472	0.258	0.258	0.000	0.000	0.000	0.000
52	A	77	ASP	-1	-0.830	-0.936	26.943	9.851	9.851	0.000	0.000	0.000	0.000
53	A	78	GLU	-1	-0.915	-0.960	24.323	12.896	12.896	0.000	0.000	0.000	0.000
54	A	79	ASN	0	-0.047	-0.017	25.300	0.568	0.568	0.000	0.000	0.000	0.000
55	A	80	LYS	1	0.836	0.923	24.685	-10.506	-10.506	0.000	0.000	0.000	0.000
56	A	81	LEU	0	-0.008	-0.004	20.763	0.466	0.466	0.000	0.000	0.000	0.000
57	A	82	SER	0	-0.024	0.002	20.557	0.786	0.786	0.000	0.000	0.000	0.000
58	A	83	SER	0	-0.040	-0.009	19.999	0.218	0.218	0.000	0.000	0.000	0.000
59	A	84	PHE	0	-0.018	0.009	16.282	0.963	0.963	0.000	0.000	0.000	0.000
60	A	85	LYS	1	0.970	0.991	9.370	-29.766	-29.766	0.000	0.000	0.000	0.000
61	A	86	LYS	1	0.926	0.982	14.251	-15.171	-15.171	0.000	0.000	0.000	0.000
62	A	87	THR	0	-0.014	-0.024	10.457	0.523	0.523	0.000	0.000	0.000	0.000
63	A	88	SER	0	-0.042	-0.011	12.549	-1.485	-1.485	0.000	0.000	0.000	0.000
64	A	89	PHE	0	0.051	0.036	7.722	1.599	1.599	0.000	0.000	0.000	0.000
65	A	90	GLU	-1	-0.930	-0.951	11.793	19.068	19.068	0.000	0.000	0.000	0.000
66	A	91	MET	0	-0.042	-0.024	13.449	0.674	0.674	0.000	0.000	0.000	0.000
67	A	92	THR	0	0.018	0.025	16.204	-0.853	-0.853	0.000	0.000	0.000	0.000
68	A	93	PHE	0	0.009	-0.001	18.448	0.095	0.095	0.000	0.000	0.000	0.000
69	A	94	LEU	0	0.075	0.061	18.692	-0.659	-0.659	0.000	0.000	0.000	0.000
70	A	95	GLU	-1	-0.939	-0.975	22.588	11.927	11.927	0.000	0.000	0.000	0.000
71	A	96	ASN	0	-0.023	-0.029	24.531	-0.557	-0.557	0.000	0.000	0.000	0.000
72	A	97	GLN	0	0.003	0.017	19.487	-0.472	-0.472	0.000	0.000	0.000	0.000
73	A	98	ILE	0	0.001	0.013	16.935	0.025	0.025	0.000	0.000	0.000	0.000
74	A	99	GLU	-1	-0.911	-0.963	14.468	17.988	17.988	0.000	0.000	0.000	0.000
75	A	100	VAL	0	-0.049	-0.029	11.538	-0.294	-0.294	0.000	0.000	0.000	0.000
76	A	101	SER	0	0.054	0.018	10.300	0.900	0.900	0.000	0.000	0.000	0.000
77	A	102	HIS	1	0.798	0.869	5.810	-32.625	-32.625	0.000	0.000	0.000	0.000
78	A	103	ILE	0	0.000	0.010	5.736	1.562	1.562	0.000	0.000	0.000	0.000
79	A	104	PRO	0	0.011	0.003	1.864	2.635	2.137	6.192	-4.189	-1.505	-0.002
80	A	105	ASN	0	0.052	0.011	2.458	-1.060	-2.187	0.615	1.987	-1.476	-0.006
81	A	106	GLY	0	-0.073	-0.043	4.322	-0.215	-0.128	0.000	-0.021	-0.066	0.000
82	A	107	LEU	0	0.040	0.039	7.919	-0.656	-0.656	0.000	0.000	0.000	0.000
83	A	108	TYR	0	-0.034	-0.036	5.835	-0.661	-0.661	0.000	0.000	0.000	0.000
84	A	109	TYR	0	0.067	0.045	12.558	-0.998	-0.998	0.000	0.000	0.000	0.000
85	A	110	VAL	0	-0.010	-0.018	15.437	0.584	0.584	0.000	0.000	0.000	0.000
86	A	111	ARG	1	0.944	0.964	17.740	-12.378	-12.378	0.000	0.000	0.000	0.000
87	A	112	SER	0	-0.030	-0.015	20.411	-0.593	-0.593	0.000	0.000	0.000	0.000
88	A	113	ILE	0	-0.018	-0.003	19.236	0.650	0.650	0.000	0.000	0.000	0.000
89	A	114	ILE	0	0.036	0.017	20.685	0.335	0.335	0.000	0.000	0.000	0.000
90	A	115	GLN	0	-0.002	0.011	23.423	-0.368	-0.368	0.000	0.000	0.000	0.000
91	A	116	THR	0	-0.033	-0.017	25.916	0.053	0.053	0.000	0.000	0.000	0.000
92	A	117	ASP	-1	-0.887	-0.947	28.550	9.594	9.594	0.000	0.000	0.000	0.000
93	A	118	ALA	0	-0.051	-0.012	31.359	-0.295	-0.295	0.000	0.000	0.000	0.000
94	A	119	VAL	0	-0.004	0.002	27.737	-0.185	-0.185	0.000	0.000	0.000	0.000
95	A	120	SER	0	0.025	0.001	27.704	0.249	0.249	0.000	0.000	0.000	0.000
96	A	121	TYR	0	-0.085	-0.066	23.934	-0.500	-0.500	0.000	0.000	0.000	0.000
97	A	122	PRO	0	0.037	0.025	24.091	0.647	0.647	0.000	0.000	0.000	0.000
98	A	123	ALA	0	0.029	-0.020	21.850	-0.291	-0.291	0.000	0.000	0.000	0.000
99	A	124	GLU	-1	-0.876	-0.909	21.547	11.809	11.809	0.000	0.000	0.000	0.000
100	A	125	PHE	0	-0.028	-0.006	15.926	-0.366	-0.366	0.000	0.000	0.000	0.000
101	A	126	LEU	0	0.009	0.004	15.892	0.482	0.482	0.000	0.000	0.000	0.000
102	A	127	PHE	0	-0.017	-0.019	9.468	-0.742	-0.742	0.000	0.000	0.000	0.000
103	A	128	GLU	-1	-0.895	-0.955	10.449	20.559	20.559	0.000	0.000	0.000	0.000
104	A	129	MET	0	-0.087	-0.011	5.863	-0.653	-0.653	0.000	0.000	0.000	0.000
105	A	130	THR	0	0.066	0.015	6.489	1.243	1.243	0.000	0.000	0.000	0.000
106	A	131	ASP	-1	-0.868	-0.949	3.839	37.416	37.723	0.001	-0.082	-0.225	0.000
107	A	132	GLN	0	-0.045	-0.026	5.943	-1.477	-1.477	0.000	0.000	0.000	0.000
108	A	133	THR	0	-0.054	0.009	7.599	-1.108	-1.108	0.000	0.000	0.000	0.000
109	A	134	VAL	0	-0.009	-0.010	8.989	1.248	1.248	0.000	0.000	0.000	0.000
110	A	135	GLU	-1	-0.780	-0.856	8.769	27.034	27.034	0.000	0.000	0.000	0.000
111	A	136	PRO	0	-0.029	-0.020	11.069	-0.987	-0.987	0.000	0.000	0.000	0.000
112	A	137	LEU	0	0.024	0.004	11.260	-1.003	-1.003	0.000	0.000	0.000	0.000
113	A	138	VAL	0	-0.010	-0.004	12.968	-0.102	-0.102	0.000	0.000	0.000	0.000
114	A	139	ILE	0	-0.017	-0.007	15.153	-0.407	-0.407	0.000	0.000	0.000	0.000
115	A	140	VAL	0	0.008	0.007	18.269	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	141	ALA	0	0.002	0.011	20.489	-0.195	-0.195	0.000	0.000	0.000	0.000
117	A	142	LYS	1	0.944	0.986	22.224	-10.281	-10.281	0.000	0.000	0.000	0.000
118	A	143	LYS	1	0.905	0.966	25.073	-9.550	-9.550	0.000	0.000	0.000	0.000
119	A	144	THR	0	-0.057	-0.032	25.739	-0.451	-0.451	0.000	0.000	0.000	0.000
120	A	145	ASP	-1	-0.886	-0.952	28.483	9.934	9.934	0.000	0.000	0.000	0.000
121	A	146	THR	0	-0.012	-0.020	31.347	-0.121	-0.121	0.000	0.000	0.000	0.000
122	A	147	MET	0	-0.044	-0.003	33.749	-0.242	-0.242	0.000	0.000	0.000	0.000
123	A	148	THR	0	0.030	0.023	36.791	0.102	0.102	0.000	0.000	0.000	0.000
124	A	149	THR	0	-0.003	-0.038	39.022	-0.135	-0.135	0.000	0.000	0.000	0.000
125	A	150	LYS	1	0.838	0.895	41.836	-7.111	-7.111	0.000	0.000	0.000	0.000
126	A	151	VAL	0	0.006	0.017	44.932	-0.106	-0.106	0.000	0.000	0.000	0.000
127	A	152	LYS	1	0.950	0.982	48.291	-5.965	-5.965	0.000	0.000	0.000	0.000
128	A	153	LEU	0	-0.016	0.008	50.818	-0.083	-0.083	0.000	0.000	0.000	0.000
129	A	154	ILE	0	-0.024	-0.018	53.858	0.038	0.038	0.000	0.000	0.000	0.000
130	A	155	LYN	0	0.039	0.032	56.788	-0.076	-0.076	0.000	0.000	0.000	0.000
131	A	156	VAL	0	0.000	0.005	59.403	0.004	0.004	0.000	0.000	0.000	0.000
132	A	157	ASP	-1	-0.765	-0.870	62.832	4.646	4.646	0.000	0.000	0.000	0.000
133	A	158	GLN	0	0.026	0.003	66.474	0.092	0.092	0.000	0.000	0.000	0.000
134	A	159	ASP	-1	-0.948	-0.977	68.964	4.350	4.350	0.000	0.000	0.000	0.000
135	A	160	HIS	0	-0.117	-0.064	63.373	0.078	0.078	0.000	0.000	0.000	0.000
136	A	161	ASN	0	-0.046	-0.016	64.279	0.070	0.070	0.000	0.000	0.000	0.000
137	A	162	ARG	1	0.857	0.919	56.438	-5.352	-5.352	0.000	0.000	0.000	0.000
138	A	163	LEU	0	-0.027	-0.021	60.713	-0.046	-0.046	0.000	0.000	0.000	0.000
139	A	164	GLU	-1	-0.924	-0.910	56.651	5.542	5.542	0.000	0.000	0.000	0.000
140	A	165	GLY	0	-0.012	-0.013	56.785	-0.085	-0.085	0.000	0.000	0.000	0.000
141	A	166	VAL	0	-0.038	-0.003	57.797	-0.042	-0.042	0.000	0.000	0.000	0.000
142	A	167	GLY	0	0.027	-0.003	55.500	0.129	0.129	0.000	0.000	0.000	0.000
143	A	168	PHE	0	0.007	-0.016	53.909	-0.078	-0.078	0.000	0.000	0.000	0.000
144	A	169	LYS	1	0.903	0.963	52.134	-5.825	-5.825	0.000	0.000	0.000	0.000
145	A	170	LEU	0	0.015	0.011	46.991	-0.084	-0.084	0.000	0.000	0.000	0.000
146	A	171	VAL	0	-0.024	-0.007	49.809	0.079	0.079	0.000	0.000	0.000	0.000
147	A	172	SER	0	0.023	0.011	47.678	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	173	VAL	0	-0.002	-0.001	49.833	-0.079	-0.079	0.000	0.000	0.000	0.000
149	A	174	ALA	0	-0.011	-0.010	50.778	0.094	0.094	0.000	0.000	0.000	0.000
150	A	175	ARG	1	0.890	0.926	52.284	-6.065	-6.065	0.000	0.000	0.000	0.000
151	A	176	ASP	-1	-0.812	-0.915	55.853	5.241	5.241	0.000	0.000	0.000	0.000
152	A	177	VAL	0	0.030	0.045	55.155	-0.056	-0.056	0.000	0.000	0.000	0.000
153	A	178	SER	0	0.012	-0.018	54.151	0.058	0.058	0.000	0.000	0.000	0.000
154	A	179	ALA	0	-0.036	-0.015	50.370	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	180	ALA	0	0.026	0.016	47.432	0.063	0.063	0.000	0.000	0.000	0.000
156	A	181	ALA	0	-0.012	0.004	48.862	-0.054	-0.054	0.000	0.000	0.000	0.000
157	A	182	VAL	0	-0.021	-0.011	44.318	0.146	0.146	0.000	0.000	0.000	0.000
158	A	183	PRO	0	-0.012	0.012	41.043	-0.078	-0.078	0.000	0.000	0.000	0.000
159	A	184	LEU	0	-0.010	-0.019	41.687	0.064	0.064	0.000	0.000	0.000	0.000
160	A	185	ILE	0	0.002	0.010	35.971	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	186	GLY	0	0.027	0.016	40.130	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	187	GLU	-1	-0.966	-0.980	40.846	6.568	6.568	0.000	0.000	0.000	0.000
163	A	188	TYR	0	0.060	0.016	43.258	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	189	ARG	1	0.798	0.887	36.094	-8.183	-8.183	0.000	0.000	0.000	0.000
165	A	190	TYR	0	0.046	0.019	38.253	0.008	0.008	0.000	0.000	0.000	0.000
166	A	191	SER	0	0.013	-0.001	35.363	0.148	0.148	0.000	0.000	0.000	0.000
167	A	192	SER	0	0.002	-0.003	35.776	-0.139	-0.139	0.000	0.000	0.000	0.000
168	A	193	SER	0	-0.025	0.005	34.214	-0.156	-0.156	0.000	0.000	0.000	0.000
169	A	194	GLY	0	0.019	0.019	37.173	0.027	0.027	0.000	0.000	0.000	0.000
170	A	195	GLN	0	-0.045	-0.035	39.279	-0.080	-0.080	0.000	0.000	0.000	0.000
171	A	196	VAL	0	0.048	0.006	42.975	-0.065	-0.065	0.000	0.000	0.000	0.000
172	A	197	GLY	0	-0.031	-0.012	45.909	-0.143	-0.143	0.000	0.000	0.000	0.000
173	A	198	ARG	1	0.845	0.922	43.251	-7.077	-7.077	0.000	0.000	0.000	0.000
174	A	199	THR	0	-0.009	0.005	49.053	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	200	LEU	0	-0.051	-0.013	48.452	0.085	0.085	0.000	0.000	0.000	0.000
176	A	201	TYR	0	-0.027	-0.024	51.109	-0.054	-0.054	0.000	0.000	0.000	0.000
177	A	202	THR	0	-0.056	-0.072	52.370	0.087	0.087	0.000	0.000	0.000	0.000
178	A	203	ASP	-1	-0.753	-0.853	51.618	5.859	5.859	0.000	0.000	0.000	0.000
179	A	204	LYS	1	1.000	0.986	52.593	-5.883	-5.883	0.000	0.000	0.000	0.000
180	A	205	ASN	0	-0.102	-0.044	53.338	-0.189	-0.189	0.000	0.000	0.000	0.000
181	A	206	GLY	0	0.039	0.012	56.403	-0.046	-0.046	0.000	0.000	0.000	0.000
182	A	207	GLU	-1	-0.951	-0.989	52.465	5.804	5.804	0.000	0.000	0.000	0.000
183	A	208	ILE	0	0.018	0.021	49.630	0.068	0.068	0.000	0.000	0.000	0.000
184	A	209	PHE	0	-0.027	-0.019	43.640	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	210	VAL	0	0.037	0.020	44.334	0.106	0.106	0.000	0.000	0.000	0.000
186	A	211	THR	0	-0.044	-0.037	40.631	0.047	0.047	0.000	0.000	0.000	0.000
187	A	212	ASN	0	-0.037	-0.038	36.382	0.110	0.110	0.000	0.000	0.000	0.000
188	A	213	LEU	0	0.046	0.054	39.795	0.101	0.101	0.000	0.000	0.000	0.000
189	A	214	PRO	0	0.028	0.052	40.457	0.013	0.013	0.000	0.000	0.000	0.000
190	A	215	LEU	0	0.005	0.013	41.847	-0.174	-0.174	0.000	0.000	0.000	0.000
191	A	216	GLY	0	0.008	0.009	44.280	0.040	0.040	0.000	0.000	0.000	0.000
192	A	217	ASN	0	-0.022	-0.003	47.536	-0.105	-0.105	0.000	0.000	0.000	0.000
193	A	218	TYR	0	-0.023	-0.032	44.666	0.095	0.095	0.000	0.000	0.000	0.000
194	A	219	ARG	1	0.782	0.887	51.263	-5.614	-5.614	0.000	0.000	0.000	0.000
195	A	220	PHE	0	0.010	0.005	49.872	0.108	0.108	0.000	0.000	0.000	0.000
196	A	221	LYS	1	0.827	0.887	54.626	-5.581	-5.581	0.000	0.000	0.000	0.000
197	A	222	GLU	-1	-0.825	-0.938	56.795	5.190	5.190	0.000	0.000	0.000	0.000
198	A	223	VAL	0	-0.090	-0.057	56.122	-0.075	-0.075	0.000	0.000	0.000	0.000
199	A	224	GLU	-1	-0.887	-0.939	57.506	5.442	5.442	0.000	0.000	0.000	0.000
200	A	225	PRO	0	0.032	0.039	60.086	0.029	0.029	0.000	0.000	0.000	0.000
201	A	226	LEU	0	0.042	0.039	61.853	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	227	ALA	0	-0.001	-0.018	63.782	-0.073	-0.073	0.000	0.000	0.000	0.000
203	A	228	GLY	0	0.003	-0.008	67.276	0.002	0.002	0.000	0.000	0.000	0.000
204	A	229	TYR	0	-0.064	-0.042	66.054	-0.092	-0.092	0.000	0.000	0.000	0.000
205	A	230	ALA	0	-0.001	0.006	66.892	0.051	0.051	0.000	0.000	0.000	0.000
206	A	231	VAL	0	0.077	0.047	63.892	0.001	0.001	0.000	0.000	0.000	0.000
207	A	232	THR	0	-0.034	-0.003	65.967	-0.095	-0.095	0.000	0.000	0.000	0.000
208	A	233	THR	0	-0.011	-0.011	62.900	-0.059	-0.059	0.000	0.000	0.000	0.000
209	A	234	LEU	0	-0.009	-0.004	60.907	0.055	0.055	0.000	0.000	0.000	0.000
210	A	235	ASP	-1	-0.782	-0.863	58.895	5.463	5.463	0.000	0.000	0.000	0.000
211	A	236	THR	0	-0.009	-0.007	57.334	-0.099	-0.099	0.000	0.000	0.000	0.000
212	A	237	ASP	-1	-0.837	-0.901	55.737	5.645	5.645	0.000	0.000	0.000	0.000
213	A	238	VAL	0	0.004	-0.011	50.997	-0.028	-0.028	0.000	0.000	0.000	0.000
214	A	239	GLN	0	-0.038	-0.019	50.912	0.040	0.040	0.000	0.000	0.000	0.000
215	A	240	LEU	0	-0.030	-0.010	45.691	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	241	VAL	0	0.038	0.010	47.304	0.062	0.062	0.000	0.000	0.000	0.000
217	A	242	ASP	-1	-0.870	-0.946	44.072	6.691	6.691	0.000	0.000	0.000	0.000
218	A	243	HIS	0	0.023	-0.006	38.061	-0.047	-0.047	0.000	0.000	0.000	0.000
219	A	244	GLN	0	-0.049	-0.011	43.357	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	245	LEU	0	-0.028	-0.014	46.462	0.007	0.007	0.000	0.000	0.000	0.000
221	A	246	VAL	0	0.045	0.038	48.127	-0.112	-0.112	0.000	0.000	0.000	0.000
222	A	247	THR	0	-0.024	-0.026	50.941	0.070	0.070	0.000	0.000	0.000	0.000
223	A	248	ILE	0	-0.006	0.016	53.590	-0.078	-0.078	0.000	0.000	0.000	0.000
224	A	249	THR	0	-0.002	-0.018	56.222	0.047	0.047	0.000	0.000	0.000	0.000
225	A	250	VAL	0	-0.010	-0.002	58.102	-0.049	-0.049	0.000	0.000	0.000	0.000
226	A	251	VAL	0	0.006	0.000	60.868	0.002	0.002	0.000	0.000	0.000	0.000
227	A	252	ASN	0	-0.014	-0.019	63.812	-0.039	-0.039	0.000	0.000	0.000	0.000
228	A	253	GLN	0	-0.065	-0.032	66.084	-0.094	-0.094	0.000	0.000	0.000	0.000
229	A	254	LYS	1	0.943	0.989	69.886	-4.434	-4.434	0.000	0.000	0.000	0.000
230	A	255	LEU	0	-0.026	-0.015	70.875	-0.073	-0.073	0.000	0.000	0.000	0.000
231	A	256	PRO	0	-0.011	-0.001	73.871	0.009	0.009	0.000	0.000	0.000	0.000
232	A	257	ARG	1	0.928	0.963	74.409	-4.191	-4.191	0.000	0.000	0.000	0.000
233	A	258	GLY	0	-0.036	-0.019	78.156	-0.047	-0.047	0.000	0.000	0.000	0.000
234	A	259	ASN	0	0.013	0.021	81.114	0.069	0.069	0.000	0.000	0.000	0.000
235	A	260	VAL	0	-0.017	-0.006	83.853	-0.033	-0.033	0.000	0.000	0.000	0.000
236	A	261	ASP	-1	-0.888	-0.928	86.263	3.610	3.610	0.000	0.000	0.000	0.000
237	A	262	PHE	0	0.037	0.002	85.108	-0.030	-0.030	0.000	0.000	0.000	0.000
238	A	263	MET	0	-0.025	-0.024	90.383	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	264	LYN	0	0.048	0.024	91.418	-0.024	-0.024	0.000	0.000	0.000	0.000
240	A	265	VAL	0	0.001	-0.005	93.863	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	266	ASP	-1	-0.736	-0.823	97.100	3.205	3.205	0.000	0.000	0.000	0.000
242	A	267	GLY	0	-0.016	-0.037	99.490	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	268	ARG	1	0.882	0.940	100.353	-3.102	-3.102	0.000	0.000	0.000	0.000
244	A	269	THR	0	0.006	-0.002	103.649	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	270	ASN	0	-0.021	0.000	101.396	0.009	0.009	0.000	0.000	0.000	0.000
246	A	271	THR	0	-0.008	0.000	102.119	0.001	0.001	0.000	0.000	0.000	0.000
247	A	272	SER	0	0.018	-0.003	97.293	0.013	0.013	0.000	0.000	0.000	0.000
248	A	273	LEU	0	-0.015	-0.006	95.516	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	274	GLN	0	0.016	0.032	92.392	0.001	0.001	0.000	0.000	0.000	0.000
250	A	275	GLY	0	-0.025	-0.024	90.245	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	276	ALA	0	0.008	0.016	89.796	0.016	0.016	0.000	0.000	0.000	0.000
252	A	277	MET	0	-0.046	-0.021	83.259	0.012	0.012	0.000	0.000	0.000	0.000
253	A	278	PHE	0	0.044	0.016	83.624	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	279	LYS	1	0.944	0.976	75.058	-4.226	-4.226	0.000	0.000	0.000	0.000
255	A	280	VAL	0	-0.015	-0.008	78.098	-0.030	-0.030	0.000	0.000	0.000	0.000
256	A	281	MET	0	-0.041	-0.013	75.933	0.074	0.074	0.000	0.000	0.000	0.000
257	A	282	LYS	1	0.925	0.949	69.383	-4.612	-4.612	0.000	0.000	0.000	0.000
258	A	283	GLU	-1	-0.924	-0.965	74.617	4.287	4.287	0.000	0.000	0.000	0.000
259	A	284	GLU	-1	-0.834	-0.908	68.394	4.674	4.674	0.000	0.000	0.000	0.000
260	A	285	SER	0	-0.061	-0.024	68.953	0.052	0.052	0.000	0.000	0.000	0.000
261	A	286	GLY	0	0.015	0.010	70.992	0.024	0.024	0.000	0.000	0.000	0.000
262	A	287	HIS	0	-0.036	-0.022	68.202	-0.080	-0.080	0.000	0.000	0.000	0.000
263	A	288	TYR	0	-0.004	-0.008	73.434	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	289	THR	0	0.026	0.011	69.690	0.014	0.014	0.000	0.000	0.000	0.000
265	A	290	PRO	0	0.007	-0.020	71.594	-0.049	-0.049	0.000	0.000	0.000	0.000
266	A	291	VAL	0	-0.002	0.023	71.741	0.055	0.055	0.000	0.000	0.000	0.000
267	A	292	LEU	0	0.006	-0.003	67.575	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	293	GLN	0	-0.026	-0.041	71.686	-0.029	-0.029	0.000	0.000	0.000	0.000
269	A	294	ASN	0	-0.052	-0.026	72.275	0.023	0.023	0.000	0.000	0.000	0.000
270	A	295	GLY	0	0.027	0.019	68.919	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	296	LYS	1	0.934	0.965	69.853	-4.239	-4.239	0.000	0.000	0.000	0.000
272	A	297	GLU	-1	-0.847	-0.917	71.261	4.435	4.435	0.000	0.000	0.000	0.000
273	A	298	VAL	0	-0.025	0.002	73.576	-0.045	-0.045	0.000	0.000	0.000	0.000
274	A	299	VAL	0	-0.008	-0.009	77.025	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	300	VAL	0	-0.032	-0.010	79.965	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	301	THR	0	0.000	-0.006	83.488	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	302	SER	0	-0.063	-0.030	86.751	0.001	0.001	0.000	0.000	0.000	0.000
278	A	303	GLY	0	0.084	0.041	90.341	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	304	LYS	1	0.946	0.957	91.994	-3.397	-3.397	0.000	0.000	0.000	0.000
280	A	305	ASP	-1	-0.847	-0.929	94.154	3.387	3.387	0.000	0.000	0.000	0.000
281	A	306	GLY	0	-0.027	-0.006	94.447	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	307	ARG	1	0.889	0.952	91.749	-3.423	-3.423	0.000	0.000	0.000	0.000
283	A	308	PHE	0	0.009	-0.004	86.088	0.018	0.018	0.000	0.000	0.000	0.000
284	A	309	ARG	1	0.811	0.901	84.504	-3.757	-3.757	0.000	0.000	0.000	0.000
285	A	310	VAL	0	0.047	0.045	80.938	0.033	0.033	0.000	0.000	0.000	0.000
286	A	311	GLU	-1	-0.850	-0.931	80.704	3.819	3.819	0.000	0.000	0.000	0.000
287	A	312	GLY	0	-0.023	0.004	77.876	0.059	0.059	0.000	0.000	0.000	0.000
288	A	313	LEU	0	0.023	0.002	75.877	-0.024	-0.024	0.000	0.000	0.000	0.000
289	A	314	GLU	-1	-0.855	-0.936	72.532	4.307	4.307	0.000	0.000	0.000	0.000
290	A	315	TYR	0	-0.004	-0.012	75.863	-0.049	-0.049	0.000	0.000	0.000	0.000
291	A	316	GLY	0	0.047	0.036	76.384	0.063	0.063	0.000	0.000	0.000	0.000
292	A	317	THR	0	-0.026	-0.011	77.979	-0.053	-0.053	0.000	0.000	0.000	0.000
293	A	318	TYR	0	-0.056	-0.046	75.628	0.079	0.079	0.000	0.000	0.000	0.000
294	A	319	TYR	0	0.028	-0.011	78.333	-0.085	-0.085	0.000	0.000	0.000	0.000
295	A	320	LEU	0	-0.043	0.010	80.676	0.041	0.041	0.000	0.000	0.000	0.000
296	A	321	TRP	0	0.029	0.010	80.190	-0.041	-0.041	0.000	0.000	0.000	0.000
297	A	322	GLU	-1	-0.817	-0.930	82.167	3.648	3.648	0.000	0.000	0.000	0.000
298	A	323	LEU	0	-0.083	-0.048	79.500	0.034	0.034	0.000	0.000	0.000	0.000
299	A	324	GLN	0	0.012	0.009	83.538	0.015	0.015	0.000	0.000	0.000	0.000
300	A	325	ALA	0	0.040	0.033	86.975	-0.012	-0.012	0.000	0.000	0.000	0.000
301	A	326	PRO	0	0.000	0.009	90.560	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	327	THR	0	0.063	0.009	93.393	0.003	0.003	0.000	0.000	0.000	0.000
303	A	328	GLY	0	-0.003	0.009	95.248	-0.035	-0.035	0.000	0.000	0.000	0.000
304	A	329	TYR	0	-0.079	-0.087	95.009	-0.048	-0.048	0.000	0.000	0.000	0.000
305	A	330	VAL	0	-0.081	-0.045	93.339	0.026	0.026	0.000	0.000	0.000	0.000
306	A	331	GLN	0	0.016	0.018	85.692	0.004	0.004	0.000	0.000	0.000	0.000
307	A	332	LEU	0	-0.016	-0.012	88.512	-0.037	-0.037	0.000	0.000	0.000	0.000
308	A	333	THR	0	-0.051	-0.027	88.793	0.030	0.030	0.000	0.000	0.000	0.000
309	A	334	SER	0	0.015	0.009	85.897	0.018	0.018	0.000	0.000	0.000	0.000
310	A	335	PRO	0	-0.023	-0.001	81.968	-0.033	-0.033	0.000	0.000	0.000	0.000
311	A	336	VAL	0	-0.002	0.000	84.943	-0.025	-0.025	0.000	0.000	0.000	0.000
312	A	337	SER	0	-0.014	0.006	83.138	0.036	0.036	0.000	0.000	0.000	0.000
313	A	338	PHE	0	-0.010	-0.013	81.613	-0.060	-0.060	0.000	0.000	0.000	0.000
314	A	339	THR	0	0.029	0.015	82.167	0.066	0.066	0.000	0.000	0.000	0.000
315	A	340	ILE	0	-0.020	0.004	80.505	-0.055	-0.055	0.000	0.000	0.000	0.000
316	A	341	GLY	0	0.041	0.007	81.249	0.047	0.047	0.000	0.000	0.000	0.000
317	A	342	LYS	1	0.974	0.989	83.051	-3.762	-3.762	0.000	0.000	0.000	0.000
318	A	343	ASP	-1	-0.871	-0.926	84.648	3.600	3.600	0.000	0.000	0.000	0.000
319	A	344	THR	0	0.000	-0.001	88.013	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	345	ARG	1	0.811	0.890	89.320	-3.574	-3.574	0.000	0.000	0.000	0.000
321	A	346	LYS	1	0.875	0.953	88.963	-3.588	-3.588	0.000	0.000	0.000	0.000
322	A	347	GLU	-1	-0.806	-0.890	92.075	3.473	3.473	0.000	0.000	0.000	0.000
323	A	348	LEU	0	0.006	-0.006	93.007	0.034	0.034	0.000	0.000	0.000	0.000
324	A	349	VAL	0	-0.006	0.000	92.556	0.029	0.029	0.000	0.000	0.000	0.000
325	A	350	THR	0	-0.041	-0.026	90.100	-0.026	-0.026	0.000	0.000	0.000	0.000
326	A	351	VAL	0	-0.025	-0.014	92.428	0.015	0.015	0.000	0.000	0.000	0.000
327	A	352	VAL	0	0.009	-0.003	89.971	0.006	0.006	0.000	0.000	0.000	0.000
328	A	353	LYS	1	0.947	0.978	93.281	-3.306	-3.306	0.000	0.000	0.000	0.000
329	A	354	ASN	0	0.022	0.027	93.346	0.061	0.061	0.000	0.000	0.000	0.000
330	A	355	ASN	0	-0.052	-0.026	96.013	-0.056	-0.056	0.000	0.000	0.000	0.000
331	A	356	LYS	1	0.936	0.969	97.546	-3.118	-3.118	0.000	0.000	0.000	0.000
332	A	357	ARG	1	0.959	0.976	93.378	-3.425	-3.425	0.000	0.000	0.000	0.000
333	A	358	PRO	0	-0.044	-0.021	99.116	-0.020	-0.020	0.000	0.000	0.000	0.000
334	A	359	ARG	1	0.997	1.013	100.000	-3.214	-3.214	0.000	0.000	0.000	0.000

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