FMO DATABASE

FMODB ID: YZ3M2

Calculation Name: 5CWB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CWB

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2257248.253715
FMO2-HF: Nuclear repulsion	2179659.392518
FMO2-HF: Total energy	-77588.861197
FMO2-MP2: Total energy	-77814.107104

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:5:ASP)

Summations of interaction energy for fragment #1(A:5:ASP)

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.
106.23	109.627	-0.021	-1.654	-1.722	0.005

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.932 / q_NPA : -0.971

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	7	CYS	0	-0.062	-0.025	3.473	-9.598	-6.201	-0.021	-1.654	-1.722	0.005
4	A	8	GLU	-1	-0.801	-0.862	5.215	21.726	21.726	0.000	0.000	0.000	0.000
5	A	9	GLU	-1	-0.781	-0.869	6.504	21.026	21.026	0.000	0.000	0.000	0.000
6	A	10	LYS	1	0.790	0.881	7.614	-24.581	-24.581	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.013	0.009	9.317	-2.417	-2.417	0.000	0.000	0.000	0.000
8	A	12	ARG	1	0.844	0.902	10.692	-24.076	-24.076	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.824	0.893	10.159	-25.431	-25.431	0.000	0.000	0.000	0.000
10	A	14	VAL	0	0.005	0.003	13.277	-1.296	-1.296	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.039	0.021	15.300	-1.260	-1.260	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.886	-0.936	16.658	15.632	15.632	0.000	0.000	0.000	0.000
13	A	17	LYS	1	0.752	0.870	18.101	-15.391	-15.391	0.000	0.000	0.000	0.000
14	A	18	VAL	0	0.057	0.034	19.646	-0.757	-0.757	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.819	-0.886	21.317	11.808	11.808	0.000	0.000	0.000	0.000
16	A	20	ARG	1	0.774	0.871	18.145	-15.456	-15.456	0.000	0.000	0.000	0.000
17	A	21	LEU	0	0.003	0.015	22.974	-0.453	-0.453	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.892	0.938	25.672	-10.989	-10.989	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.766	0.867	24.941	-11.799	-11.799	0.000	0.000	0.000	0.000
20	A	24	SER	0	-0.081	-0.041	28.711	-0.241	-0.241	0.000	0.000	0.000	0.000
21	A	25	GLY	0	-0.024	-0.012	30.637	-0.234	-0.234	0.000	0.000	0.000	0.000
22	A	26	THR	0	-0.080	-0.038	27.434	-0.183	-0.183	0.000	0.000	0.000	0.000
23	A	27	SER	0	-0.036	-0.047	30.201	0.048	0.048	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.846	-0.946	28.507	9.898	9.898	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.927	-0.963	27.705	10.372	10.372	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.859	-0.898	27.642	10.160	10.160	0.000	0.000	0.000	0.000
27	A	31	ILE	0	-0.056	-0.034	23.466	0.567	0.567	0.000	0.000	0.000	0.000
28	A	32	ALA	0	0.012	0.007	23.168	0.678	0.678	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.959	-0.966	22.907	11.663	11.663	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.750	-0.844	20.570	14.639	14.639	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.001	-0.007	17.760	0.868	0.868	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.001	0.005	17.957	0.990	0.990	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.797	0.874	17.570	-14.532	-14.532	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.838	-0.926	15.048	18.581	18.581	0.000	0.000	0.000	0.000
35	A	39	ILE	0	-0.001	-0.006	13.885	1.522	1.522	0.000	0.000	0.000	0.000
36	A	40	SER	0	-0.006	-0.008	14.265	0.944	0.944	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.858	-0.924	13.128	19.527	19.527	0.000	0.000	0.000	0.000
38	A	42	VAL	0	-0.009	0.003	8.880	1.252	1.252	0.000	0.000	0.000	0.000
39	A	43	ILE	0	-0.001	-0.002	10.443	1.827	1.827	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.816	0.887	12.510	-14.881	-14.881	0.000	0.000	0.000	0.000
41	A	45	THR	0	0.017	0.007	9.063	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.006	-0.003	5.476	1.381	1.381	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.900	0.940	9.093	-17.396	-17.396	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.973	-0.986	12.443	18.517	18.517	0.000	0.000	0.000	0.000
45	A	49	SER	0	-0.086	-0.045	8.472	0.037	0.037	0.000	0.000	0.000	0.000
46	A	50	GLY	0	-0.044	-0.015	10.206	1.510	1.510	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.060	-0.027	7.558	2.424	2.424	0.000	0.000	0.000	0.000
48	A	52	SER	0	-0.039	-0.049	9.213	-1.623	-1.623	0.000	0.000	0.000	0.000
49	A	53	TYR	0	0.069	0.004	10.668	1.145	1.145	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.828	-0.884	11.693	21.876	21.876	0.000	0.000	0.000	0.000
51	A	55	VAL	0	-0.027	-0.009	5.580	0.569	0.569	0.000	0.000	0.000	0.000
52	A	56	ILE	0	0.002	0.000	8.377	0.990	0.990	0.000	0.000	0.000	0.000
53	A	57	CYS	0	-0.094	-0.050	10.046	0.081	0.081	0.000	0.000	0.000	0.000
54	A	58	GLH	0	-0.048	-0.057	9.474	-1.290	-1.290	0.000	0.000	0.000	0.000
55	A	60	VAL	0	0.035	0.005	8.644	-1.287	-1.287	0.000	0.000	0.000	0.000
56	A	61	ALA	0	-0.001	0.009	12.052	-1.249	-1.249	0.000	0.000	0.000	0.000
57	A	62	ARG	1	0.929	0.958	6.738	-30.907	-30.907	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.019	-0.018	9.492	-1.026	-1.026	0.000	0.000	0.000	0.000
59	A	64	VAL	0	0.017	0.004	12.745	-1.216	-1.216	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.005	0.009	14.635	-1.068	-1.068	0.000	0.000	0.000	0.000
61	A	66	GLU	-1	-0.842	-0.932	12.761	17.947	17.947	0.000	0.000	0.000	0.000
62	A	67	ILE	0	-0.028	-0.010	15.812	-0.960	-0.960	0.000	0.000	0.000	0.000
63	A	68	VAL	0	0.012	0.006	18.443	-0.850	-0.850	0.000	0.000	0.000	0.000
64	A	69	GLU	-1	-0.820	-0.897	17.814	15.022	15.022	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.058	-0.037	19.436	-0.610	-0.610	0.000	0.000	0.000	0.000
66	A	71	LEU	0	-0.003	-0.001	21.238	-0.609	-0.609	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.847	0.914	23.697	-11.353	-11.353	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.909	0.971	18.678	-14.775	-14.775	0.000	0.000	0.000	0.000
69	A	74	SER	0	-0.081	-0.034	25.504	-0.382	-0.382	0.000	0.000	0.000	0.000
70	A	75	GLY	0	-0.038	-0.017	27.895	-0.327	-0.327	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.067	-0.031	27.230	-0.314	-0.314	0.000	0.000	0.000	0.000
72	A	77	SER	0	0.005	0.004	29.384	0.101	0.101	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.868	-0.963	29.834	9.768	9.768	0.000	0.000	0.000	0.000
74	A	79	ASP	-1	-0.892	-0.940	29.907	9.254	9.254	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.753	-0.853	28.046	10.550	10.550	0.000	0.000	0.000	0.000
76	A	81	ILE	0	-0.059	-0.039	24.368	0.474	0.474	0.000	0.000	0.000	0.000
77	A	82	ALA	0	0.009	0.001	25.586	0.491	0.491	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.743	-0.839	27.030	10.127	10.127	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.029	-0.006	22.457	0.373	0.373	0.000	0.000	0.000	0.000
80	A	85	VAL	0	-0.033	-0.030	21.277	0.527	0.527	0.000	0.000	0.000	0.000
81	A	86	ALA	0	0.002	0.006	22.785	0.385	0.385	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.882	0.934	24.054	-11.778	-11.778	0.000	0.000	0.000	0.000
83	A	88	VAL	0	-0.013	-0.008	18.281	0.347	0.347	0.000	0.000	0.000	0.000
84	A	89	ILE	0	0.024	0.003	19.606	0.518	0.518	0.000	0.000	0.000	0.000
85	A	90	SER	0	0.047	0.029	21.682	0.177	0.177	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.828	-0.908	20.371	12.676	12.676	0.000	0.000	0.000	0.000
87	A	92	VAL	0	-0.046	-0.004	16.781	0.509	0.509	0.000	0.000	0.000	0.000
88	A	93	ILE	0	-0.019	-0.013	19.196	0.210	0.210	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.834	0.898	22.070	-11.667	-11.667	0.000	0.000	0.000	0.000
90	A	95	THR	0	-0.011	0.003	17.151	-0.086	-0.086	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.023	0.007	15.734	0.188	0.188	0.000	0.000	0.000	0.000
92	A	97	LYS	1	0.941	0.990	19.427	-11.618	-11.618	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.893	-0.915	20.850	13.972	13.972	0.000	0.000	0.000	0.000
94	A	99	SER	0	-0.075	-0.043	18.317	0.231	0.231	0.000	0.000	0.000	0.000
95	A	100	GLY	0	-0.001	-0.008	20.381	0.267	0.267	0.000	0.000	0.000	0.000
96	A	101	SER	0	-0.054	-0.012	19.285	0.294	0.294	0.000	0.000	0.000	0.000
97	A	102	SER	0	0.016	0.013	21.345	-0.477	-0.477	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.062	-0.020	22.720	0.360	0.360	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.932	-0.948	22.712	13.040	13.040	0.000	0.000	0.000	0.000
100	A	105	VAL	0	0.019	0.008	17.553	0.309	0.309	0.000	0.000	0.000	0.000
101	A	106	ILE	0	-0.010	-0.001	19.371	0.496	0.496	0.000	0.000	0.000	0.000
102	A	107	CYS	0	-0.064	-0.030	20.733	0.487	0.487	0.000	0.000	0.000	0.000
103	A	108	GLU	-1	-0.813	-0.882	18.470	14.634	14.634	0.000	0.000	0.000	0.000
104	A	110	VAL	0	0.026	-0.001	17.675	0.342	0.342	0.000	0.000	0.000	0.000
105	A	111	ALA	0	0.001	0.009	20.219	-0.146	-0.146	0.000	0.000	0.000	0.000
106	A	112	ARG	1	0.822	0.912	14.843	-17.907	-17.907	0.000	0.000	0.000	0.000
107	A	113	ILE	0	-0.015	-0.013	15.544	0.170	0.170	0.000	0.000	0.000	0.000
108	A	114	VAL	0	0.016	0.001	17.676	-0.240	-0.240	0.000	0.000	0.000	0.000
109	A	115	ALA	0	-0.006	0.003	19.532	-0.400	-0.400	0.000	0.000	0.000	0.000
110	A	116	GLU	-1	-0.809	-0.876	13.675	20.806	20.806	0.000	0.000	0.000	0.000
111	A	117	ILE	0	-0.019	-0.002	18.029	-0.077	-0.077	0.000	0.000	0.000	0.000
112	A	118	VAL	0	0.016	0.009	20.385	-0.455	-0.455	0.000	0.000	0.000	0.000
113	A	119	GLU	-1	-0.847	-0.928	18.294	15.096	15.096	0.000	0.000	0.000	0.000
114	A	120	ALA	0	-0.011	-0.004	18.412	-0.175	-0.175	0.000	0.000	0.000	0.000
115	A	121	LEU	0	-0.010	-0.002	20.152	-0.337	-0.337	0.000	0.000	0.000	0.000
116	A	122	LYS	1	0.837	0.899	23.644	-10.964	-10.964	0.000	0.000	0.000	0.000
117	A	123	ARG	1	0.787	0.893	16.768	-16.258	-16.258	0.000	0.000	0.000	0.000
118	A	124	SER	0	-0.043	-0.025	22.404	-0.164	-0.164	0.000	0.000	0.000	0.000
119	A	125	GLY	0	-0.043	0.007	24.454	-0.403	-0.403	0.000	0.000	0.000	0.000
120	A	126	THR	0	-0.037	-0.066	26.916	-0.058	-0.058	0.000	0.000	0.000	0.000
121	A	127	SER	0	-0.075	-0.071	29.279	-0.188	-0.188	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.875	-0.951	31.115	8.960	8.960	0.000	0.000	0.000	0.000
123	A	129	ASP	-1	-0.786	-0.878	32.819	8.574	8.574	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.799	-0.846	28.371	10.574	10.574	0.000	0.000	0.000	0.000
125	A	131	ILE	0	-0.016	-0.010	26.990	0.296	0.296	0.000	0.000	0.000	0.000
126	A	132	ALA	0	-0.004	0.000	29.142	0.207	0.207	0.000	0.000	0.000	0.000
127	A	133	GLU	-1	-0.792	-0.853	31.824	8.683	8.683	0.000	0.000	0.000	0.000
128	A	134	ILE	0	0.043	0.024	25.641	0.157	0.157	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.023	-0.016	26.214	0.214	0.214	0.000	0.000	0.000	0.000
130	A	136	ALA	0	-0.028	-0.010	28.179	0.069	0.069	0.000	0.000	0.000	0.000
131	A	137	ARG	1	0.755	0.834	29.387	-10.112	-10.112	0.000	0.000	0.000	0.000
132	A	138	VAL	0	0.022	0.005	24.024	0.057	0.057	0.000	0.000	0.000	0.000
133	A	139	ILE	0	-0.010	-0.015	27.293	0.060	0.060	0.000	0.000	0.000	0.000
134	A	140	SER	0	-0.015	-0.035	28.857	-0.133	-0.133	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.798	-0.862	26.541	10.425	10.425	0.000	0.000	0.000	0.000
136	A	142	VAL	0	-0.005	0.011	24.888	0.049	0.049	0.000	0.000	0.000	0.000
137	A	143	ILE	0	-0.037	-0.014	27.612	-0.102	-0.102	0.000	0.000	0.000	0.000
138	A	144	ARG	1	0.940	0.971	31.126	-9.037	-9.037	0.000	0.000	0.000	0.000
139	A	145	THR	0	0.025	0.003	25.853	-0.063	-0.063	0.000	0.000	0.000	0.000
140	A	146	LEU	0	-0.012	-0.017	26.321	0.021	0.021	0.000	0.000	0.000	0.000
141	A	147	LYS	1	0.871	0.948	29.385	-8.509	-8.509	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.874	-0.915	29.117	10.147	10.147	0.000	0.000	0.000	0.000
143	A	149	SER	0	-0.099	-0.050	28.365	0.082	0.082	0.000	0.000	0.000	0.000
144	A	150	GLY	0	-0.012	-0.012	30.319	0.065	0.065	0.000	0.000	0.000	0.000
145	A	151	SER	0	-0.047	-0.010	30.172	0.033	0.033	0.000	0.000	0.000	0.000
146	A	152	SER	0	-0.027	-0.038	32.100	-0.175	-0.175	0.000	0.000	0.000	0.000
147	A	153	TYR	0	0.048	0.001	33.664	0.212	0.212	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.860	-0.924	34.822	8.547	8.547	0.000	0.000	0.000	0.000
149	A	155	VAL	0	0.039	0.032	28.777	0.181	0.181	0.000	0.000	0.000	0.000
150	A	156	ILE	0	-0.020	-0.004	30.089	0.261	0.261	0.000	0.000	0.000	0.000
151	A	157	LYS	1	0.815	0.902	31.120	-8.255	-8.255	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.928	-0.956	29.358	10.140	10.140	0.000	0.000	0.000	0.000
153	A	160	VAL	0	0.010	-0.004	27.179	0.274	0.274	0.000	0.000	0.000	0.000
154	A	161	GLN	0	-0.087	-0.046	29.215	-0.129	-0.129	0.000	0.000	0.000	0.000
155	A	162	ARG	1	0.822	0.889	22.495	-12.795	-12.795	0.000	0.000	0.000	0.000
156	A	163	ILE	0	0.027	0.001	23.891	0.312	0.312	0.000	0.000	0.000	0.000
157	A	164	VAL	0	-0.013	-0.011	25.631	0.086	0.086	0.000	0.000	0.000	0.000
158	A	165	GLU	-1	-0.834	-0.898	26.980	10.979	10.979	0.000	0.000	0.000	0.000
159	A	166	GLU	-1	-0.763	-0.888	19.906	14.971	14.971	0.000	0.000	0.000	0.000
160	A	167	ILE	0	-0.017	0.007	23.646	0.220	0.220	0.000	0.000	0.000	0.000
161	A	168	VAL	0	0.000	-0.004	25.462	-0.101	-0.101	0.000	0.000	0.000	0.000
162	A	169	GLU	-1	-0.856	-0.918	24.149	11.021	11.021	0.000	0.000	0.000	0.000
163	A	170	ALA	0	0.005	0.002	22.167	0.078	0.078	0.000	0.000	0.000	0.000
164	A	171	LEU	0	-0.006	-0.002	23.416	-0.085	-0.085	0.000	0.000	0.000	0.000
165	A	172	LYS	1	0.868	0.916	26.750	-10.604	-10.604	0.000	0.000	0.000	0.000
166	A	173	ARG	1	0.754	0.893	20.231	-14.402	-14.402	0.000	0.000	0.000	0.000
167	A	174	SER	0	-0.061	-0.021	24.486	0.194	0.194	0.000	0.000	0.000	0.000
168	A	175	GLY	0	-0.055	-0.013	25.979	-0.261	-0.261	0.000	0.000	0.000	0.000
169	A	176	THR	0	-0.070	-0.036	28.434	-0.307	-0.307	0.000	0.000	0.000	0.000
170	A	177	SER	0	-0.002	0.001	31.032	-0.174	-0.174	0.000	0.000	0.000	0.000
171	A	178	GLU	-1	-0.810	-0.927	34.256	8.928	8.928	0.000	0.000	0.000	0.000
172	A	179	ASP	-1	-0.923	-0.967	35.917	7.687	7.687	0.000	0.000	0.000	0.000
173	A	180	GLU	-1	-0.860	-0.912	31.562	9.534	9.534	0.000	0.000	0.000	0.000
174	A	181	ILE	0	0.023	0.006	30.753	0.153	0.153	0.000	0.000	0.000	0.000
175	A	182	ASN	0	-0.094	-0.069	33.211	0.005	0.005	0.000	0.000	0.000	0.000
176	A	183	GLU	-1	-0.860	-0.899	36.344	7.654	7.654	0.000	0.000	0.000	0.000
177	A	184	ILE	0	0.068	0.040	30.207	0.027	0.027	0.000	0.000	0.000	0.000
178	A	185	VAL	0	-0.039	-0.024	31.990	0.028	0.028	0.000	0.000	0.000	0.000
179	A	186	ARG	1	0.775	0.881	34.052	-7.852	-7.852	0.000	0.000	0.000	0.000
180	A	187	ARG	1	0.744	0.836	35.067	-8.736	-8.736	0.000	0.000	0.000	0.000
181	A	188	VAL	0	0.052	0.019	30.966	-0.070	-0.070	0.000	0.000	0.000	0.000
182	A	189	LYS	1	0.939	0.960	34.032	-8.786	-8.786	0.000	0.000	0.000	0.000
183	A	190	SER	0	-0.053	-0.023	36.320	-0.168	-0.168	0.000	0.000	0.000	0.000
184	A	191	GLU	-1	-0.786	-0.851	33.621	8.517	8.517	0.000	0.000	0.000	0.000
185	A	192	VAL	0	0.020	0.016	32.856	-0.059	-0.059	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.832	-0.931	35.524	8.082	8.082	0.000	0.000	0.000	0.000
187	A	194	ARG	1	0.848	0.940	38.978	-7.778	-7.778	0.000	0.000	0.000	0.000
188	A	195	THR	0	0.044	0.023	34.060	-0.224	-0.224	0.000	0.000	0.000	0.000
189	A	196	LEU	0	-0.040	-0.010	35.458	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	197	LYS	1	0.834	0.899	38.328	-7.484	-7.484	0.000	0.000	0.000	0.000
191	A	198	GLU	-1	-0.904	-0.941	39.261	7.689	7.689	0.000	0.000	0.000	0.000
192	A	199	SER	0	-0.062	-0.045	36.957	0.021	0.021	0.000	0.000	0.000	0.000
193	A	200	GLY	0	0.005	0.028	39.313	-0.062	-0.062	0.000	0.000	0.000	0.000
194	A	201	SER	0	-0.027	-0.022	40.501	0.128	0.128	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)