FMO DATABASE

FMODB ID: 2J1GR

Calculation Name: 3E57-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E57

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X1A2

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	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2040238.875186
FMO2-HF: Nuclear repulsion	1968079.143972
FMO2-HF: Total energy	-72159.731214
FMO2-MP2: Total energy	-72373.847147

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:4:GLU)

Summations of interaction energy for fragment #1(A:4: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.
87.947	86.536	33.204	-16.141	-15.649	0.172

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.792 / q_NPA : -0.872

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	6	ILE	0	0.002	-0.014	2.373	0.837	4.379	0.961	-1.833	-2.669	0.006
4	A	7	LEU	0	-0.031	-0.011	4.664	-5.363	-5.279	-0.001	-0.013	-0.069	0.000
5	A	8	VAL	0	-0.030	-0.018	8.330	0.810	0.810	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.031	0.019	11.022	-1.331	-1.331	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.827	0.900	14.800	-13.655	-13.655	0.000	0.000	0.000	0.000
8	A	11	THR	0	0.019	-0.003	17.415	-0.124	-0.124	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.874	-0.934	19.226	12.193	12.193	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.825	-0.910	19.751	13.666	13.666	0.000	0.000	0.000	0.000
11	A	14	PHE	0	-0.005	-0.011	18.874	-0.281	-0.281	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.011	-0.007	20.897	-0.466	-0.466	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.817	0.909	24.183	-12.087	-12.087	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.855	-0.891	23.179	11.519	11.519	0.000	0.000	0.000	0.000
15	A	18	PHE	0	-0.025	-0.027	21.197	-0.262	-0.262	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.005	0.018	25.544	-0.289	-0.289	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.972	-0.985	25.591	11.387	11.387	0.000	0.000	0.000	0.000
18	A	21	PHE	0	-0.029	-0.030	22.221	-0.334	-0.334	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.785	-0.856	24.009	14.059	14.059	0.000	0.000	0.000	0.000
20	A	23	GLY	0	-0.014	-0.014	23.726	-0.526	-0.526	0.000	0.000	0.000	0.000
21	A	24	PHE	0	-0.021	-0.022	22.986	0.580	0.580	0.000	0.000	0.000	0.000
22	A	25	MET	0	-0.030	0.004	24.320	-0.825	-0.825	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.965	0.992	24.930	-10.540	-10.540	0.000	0.000	0.000	0.000
24	A	27	VAL	0	0.010	0.006	23.030	-0.291	-0.291	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.045	-0.041	26.011	0.266	0.266	0.000	0.000	0.000	0.000
26	A	29	PHE	0	0.053	0.018	19.089	0.276	0.276	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.932	-0.965	22.550	11.864	11.864	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.827	-0.912	23.657	11.719	11.719	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.020	-0.004	16.171	0.260	0.260	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.005	-0.010	18.092	0.700	0.700	0.000	0.000	0.000	0.000
31	A	34	ASN	0	0.007	0.005	19.365	0.634	0.634	0.000	0.000	0.000	0.000
32	A	35	PHE	0	0.012	0.017	17.548	0.180	0.180	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.004	0.002	14.258	0.421	0.421	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.788	-0.880	16.306	16.715	16.715	0.000	0.000	0.000	0.000
35	A	38	GLN	0	-0.099	-0.029	18.240	-0.246	-0.246	0.000	0.000	0.000	0.000
36	A	39	TYR	0	-0.079	-0.084	18.238	-0.514	-0.514	0.000	0.000	0.000	0.000
37	A	40	GLY	0	-0.012	0.012	14.212	0.494	0.494	0.000	0.000	0.000	0.000
38	A	41	PHE	0	-0.065	-0.038	12.341	-0.599	-0.599	0.000	0.000	0.000	0.000
39	A	42	PHE	0	0.038	0.023	6.474	1.297	1.297	0.000	0.000	0.000	0.000
40	A	43	ARG	1	0.803	0.884	7.423	-24.799	-24.799	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.811	-0.897	3.271	31.831	32.504	0.029	-0.402	-0.300	-0.003
42	A	45	ARG	1	0.895	0.932	1.693	-100.138	-104.472	16.705	-6.443	-5.928	0.078
43	A	46	ASP	-1	-0.911	-0.960	4.816	33.782	34.039	-0.001	-0.011	-0.245	0.000
44	A	47	GLU	-1	-0.957	-0.968	7.033	19.363	19.363	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.043	-0.035	7.897	-1.820	-1.820	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.938	-0.946	7.909	32.340	32.340	0.000	0.000	0.000	0.000
47	A	50	TYR	0	-0.059	-0.056	9.850	-2.785	-2.785	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.796	-0.850	13.025	16.555	16.555	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.810	-0.899	14.528	16.543	16.543	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.065	-0.043	16.681	-1.055	-1.055	0.000	0.000	0.000	0.000
51	A	54	THR	0	-0.099	-0.046	12.975	-0.236	-0.236	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.833	0.926	13.589	-17.860	-17.860	0.000	0.000	0.000	0.000
53	A	56	GLN	0	0.041	0.012	7.769	4.059	4.059	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.007	-0.006	10.312	-1.760	-1.760	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.054	-0.018	8.689	2.949	2.949	0.000	0.000	0.000	0.000
56	A	59	PRO	0	-0.019	0.007	10.151	-3.062	-3.062	0.000	0.000	0.000	0.000
57	A	60	TYR	0	0.027	0.005	12.499	0.772	0.772	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.022	0.006	14.977	-1.846	-1.846	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.013	0.014	17.290	0.142	0.142	0.000	0.000	0.000	0.000
60	A	63	ILE	0	0.011	0.014	18.383	-0.470	-0.470	0.000	0.000	0.000	0.000
61	A	64	MET	0	-0.027	-0.016	21.823	-0.394	-0.394	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.835	-0.904	25.626	11.573	11.573	0.000	0.000	0.000	0.000
63	A	66	GLY	0	-0.022	-0.016	27.720	-0.324	-0.324	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.921	-0.974	30.640	9.708	9.708	0.000	0.000	0.000	0.000
65	A	68	ARG	1	0.846	0.905	29.245	-10.134	-10.134	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.001	-0.004	24.209	0.273	0.273	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.022	-0.005	19.950	-0.338	-0.338	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.022	-0.005	22.009	0.372	0.372	0.000	0.000	0.000	0.000
69	A	72	THR	0	0.011	0.002	17.651	-0.463	-0.463	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.804	0.891	20.748	-13.011	-13.011	0.000	0.000	0.000	0.000
71	A	74	ARG	1	1.001	1.018	12.212	-24.155	-24.155	0.000	0.000	0.000	0.000
72	A	87	TYR	0	-0.052	-0.069	22.123	-0.272	-0.272	0.000	0.000	0.000	0.000
73	A	88	SER	0	-0.062	-0.032	17.293	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	89	LEU	0	-0.004	-0.022	20.045	-0.313	-0.313	0.000	0.000	0.000	0.000
75	A	90	GLY	0	-0.017	-0.006	17.789	-0.484	-0.484	0.000	0.000	0.000	0.000
76	A	91	ILE	0	-0.031	-0.010	12.836	0.134	0.134	0.000	0.000	0.000	0.000
77	A	92	GLY	0	0.039	0.020	11.913	-0.642	-0.642	0.000	0.000	0.000	0.000
78	A	93	GLY	0	0.004	0.000	7.854	1.419	1.419	0.000	0.000	0.000	0.000
79	A	94	HIS	0	0.012	-0.001	4.182	4.128	4.416	0.001	-0.058	-0.230	0.000
80	A	95	VAL	0	0.007	0.025	6.049	0.937	0.937	0.000	0.000	0.000	0.000
81	A	96	ARG	1	0.810	0.881	1.722	-102.808	-104.729	15.510	-7.381	-6.208	0.091
82	A	97	GLU	-1	-0.790	-0.888	4.860	22.048	22.048	0.000	0.000	0.000	0.000
83	A	98	GLY	0	-0.043	-0.023	6.366	-3.151	-3.151	0.000	0.000	0.000	0.000
84	A	99	ASP	-1	-0.795	-0.861	7.523	38.843	38.843	0.000	0.000	0.000	0.000
85	A	100	GLY	0	-0.014	-0.024	9.613	-2.243	-2.243	0.000	0.000	0.000	0.000
86	A	101	ALA	0	-0.045	-0.005	12.135	0.614	0.614	0.000	0.000	0.000	0.000
87	A	102	THR	0	-0.019	-0.031	14.865	-0.325	-0.325	0.000	0.000	0.000	0.000
88	A	103	PRO	0	0.045	0.015	12.518	1.220	1.220	0.000	0.000	0.000	0.000
89	A	104	ARG	1	0.832	0.887	13.479	-13.527	-13.527	0.000	0.000	0.000	0.000
90	A	105	GLU	-1	-0.906	-0.930	15.355	17.379	17.379	0.000	0.000	0.000	0.000
91	A	106	ALA	0	-0.006	0.004	9.784	0.620	0.620	0.000	0.000	0.000	0.000
92	A	107	PHE	0	0.014	-0.010	11.122	1.793	1.793	0.000	0.000	0.000	0.000
93	A	108	LEU	0	-0.017	-0.007	12.607	0.449	0.449	0.000	0.000	0.000	0.000
94	A	109	LYS	1	0.833	0.916	11.483	-23.094	-23.094	0.000	0.000	0.000	0.000
95	A	110	GLY	0	0.016	-0.003	9.227	0.965	0.965	0.000	0.000	0.000	0.000
96	A	111	LEU	0	-0.006	-0.002	9.899	0.845	0.845	0.000	0.000	0.000	0.000
97	A	112	GLU	-1	-0.876	-0.920	12.677	20.894	20.894	0.000	0.000	0.000	0.000
98	A	113	ARG	1	0.714	0.801	6.126	-43.994	-43.994	0.000	0.000	0.000	0.000
99	A	114	GLU	-1	-0.862	-0.941	8.932	26.673	26.673	0.000	0.000	0.000	0.000
100	A	115	VAL	0	0.037	0.028	9.857	-0.849	-0.849	0.000	0.000	0.000	0.000
101	A	116	ASN	0	-0.066	-0.038	13.358	-1.678	-1.678	0.000	0.000	0.000	0.000
102	A	117	GLU	-1	-0.839	-0.900	7.156	44.277	44.277	0.000	0.000	0.000	0.000
103	A	118	GLU	-1	-0.876	-0.932	11.702	22.003	22.003	0.000	0.000	0.000	0.000
104	A	119	VAL	0	-0.016	-0.020	13.804	-1.872	-1.872	0.000	0.000	0.000	0.000
105	A	120	ASP	-1	-0.928	-0.960	17.048	16.206	16.206	0.000	0.000	0.000	0.000
106	A	121	VAL	0	0.037	0.005	18.675	-0.943	-0.943	0.000	0.000	0.000	0.000
107	A	122	SER	0	-0.023	-0.004	21.050	0.161	0.161	0.000	0.000	0.000	0.000
108	A	123	LEU	0	-0.028	-0.014	18.889	-0.589	-0.589	0.000	0.000	0.000	0.000
109	A	124	ARG	1	0.792	0.883	23.063	-10.833	-10.833	0.000	0.000	0.000	0.000
110	A	125	GLU	-1	-0.859	-0.930	24.916	10.872	10.872	0.000	0.000	0.000	0.000
111	A	126	LEU	0	0.002	0.020	17.670	0.108	0.108	0.000	0.000	0.000	0.000
112	A	127	GLU	-1	-0.875	-0.919	22.410	11.402	11.402	0.000	0.000	0.000	0.000
113	A	128	PHE	0	0.001	0.000	19.442	0.293	0.293	0.000	0.000	0.000	0.000
114	A	129	LEU	0	-0.017	-0.021	22.237	-0.754	-0.754	0.000	0.000	0.000	0.000
115	A	130	GLY	0	0.001	-0.026	22.258	-0.785	-0.785	0.000	0.000	0.000	0.000
116	A	131	LEU	0	-0.018	0.010	18.789	0.840	0.840	0.000	0.000	0.000	0.000
117	A	132	ILE	0	-0.029	-0.017	18.603	-0.944	-0.944	0.000	0.000	0.000	0.000
118	A	133	ASN	0	0.019	0.003	18.548	1.890	1.890	0.000	0.000	0.000	0.000
119	A	134	SER	0	0.033	0.014	19.380	-0.577	-0.577	0.000	0.000	0.000	0.000
120	A	135	SER	0	-0.040	-0.051	19.594	0.697	0.697	0.000	0.000	0.000	0.000
121	A	136	THR	0	-0.023	-0.018	21.551	0.035	0.035	0.000	0.000	0.000	0.000
122	A	137	THR	0	-0.017	-0.005	18.161	0.132	0.132	0.000	0.000	0.000	0.000
123	A	138	GLU	-1	-0.788	-0.898	16.447	15.696	15.696	0.000	0.000	0.000	0.000
124	A	139	VAL	0	0.016	0.011	11.995	0.434	0.434	0.000	0.000	0.000	0.000
125	A	140	SER	0	-0.049	-0.035	13.956	0.612	0.612	0.000	0.000	0.000	0.000
126	A	141	ARG	1	0.754	0.858	16.347	-15.335	-15.335	0.000	0.000	0.000	0.000
127	A	142	VAL	0	0.022	0.042	11.846	-0.480	-0.480	0.000	0.000	0.000	0.000
128	A	143	HIS	0	-0.084	-0.037	9.150	3.339	3.339	0.000	0.000	0.000	0.000
129	A	144	LEU	0	0.008	0.014	13.253	-1.990	-1.990	0.000	0.000	0.000	0.000
130	A	145	GLY	0	0.017	0.012	14.066	1.592	1.592	0.000	0.000	0.000	0.000
131	A	146	ALA	0	-0.023	-0.011	15.498	-1.496	-1.496	0.000	0.000	0.000	0.000
132	A	147	LEU	0	-0.004	0.003	16.779	0.735	0.735	0.000	0.000	0.000	0.000
133	A	148	PHE	0	0.012	-0.005	16.236	-0.877	-0.877	0.000	0.000	0.000	0.000
134	A	149	LEU	0	-0.004	0.008	20.253	0.184	0.184	0.000	0.000	0.000	0.000
135	A	150	GLY	0	0.035	-0.001	21.095	-0.143	-0.143	0.000	0.000	0.000	0.000
136	A	151	ARG	1	0.843	0.922	22.033	-11.573	-11.573	0.000	0.000	0.000	0.000
137	A	152	GLY	0	0.030	-0.010	24.627	0.106	0.106	0.000	0.000	0.000	0.000
138	A	153	LYS	1	0.894	0.977	25.439	-11.013	-11.013	0.000	0.000	0.000	0.000
139	A	154	PHE	0	0.039	0.006	20.830	0.496	0.496	0.000	0.000	0.000	0.000
140	A	155	PHE	0	-0.090	-0.047	23.299	-0.907	-0.907	0.000	0.000	0.000	0.000
141	A	156	SER	0	-0.023	-0.014	22.258	-0.305	-0.305	0.000	0.000	0.000	0.000
142	A	157	VAL	0	0.037	0.028	18.656	0.472	0.472	0.000	0.000	0.000	0.000
143	A	158	LYS	1	0.785	0.898	15.424	-19.975	-19.975	0.000	0.000	0.000	0.000
144	A	159	GLU	-1	-0.898	-0.955	13.816	21.762	21.762	0.000	0.000	0.000	0.000
145	A	160	LYS	1	0.815	0.879	17.428	-14.228	-14.228	0.000	0.000	0.000	0.000
146	A	161	ASP	-1	-0.853	-0.910	19.085	14.536	14.536	0.000	0.000	0.000	0.000
147	A	162	LEU	0	-0.071	-0.011	12.885	0.295	0.295	0.000	0.000	0.000	0.000
148	A	163	PHE	0	0.005	-0.013	12.833	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	164	GLU	-1	-0.855	-0.895	18.802	12.547	12.547	0.000	0.000	0.000	0.000
150	A	165	TRP	0	-0.001	-0.030	21.473	0.469	0.469	0.000	0.000	0.000	0.000
151	A	166	GLU	-1	-0.832	-0.877	23.351	11.203	11.203	0.000	0.000	0.000	0.000
152	A	167	LEU	0	0.001	0.008	25.334	0.367	0.367	0.000	0.000	0.000	0.000
153	A	168	ILE	0	-0.003	0.016	27.508	-0.578	-0.578	0.000	0.000	0.000	0.000
154	A	169	LYS	1	0.830	0.920	29.688	-8.668	-8.668	0.000	0.000	0.000	0.000
155	A	170	LEU	0	0.081	0.032	29.114	0.042	0.042	0.000	0.000	0.000	0.000
156	A	171	GLU	-1	-0.850	-0.916	32.200	8.721	8.721	0.000	0.000	0.000	0.000
157	A	172	GLU	-1	-0.866	-0.944	32.236	9.868	9.868	0.000	0.000	0.000	0.000
158	A	173	LEU	0	-0.006	-0.002	26.798	0.168	0.168	0.000	0.000	0.000	0.000
159	A	174	GLU	-1	-0.907	-0.948	30.516	9.799	9.799	0.000	0.000	0.000	0.000
160	A	175	LYS	1	0.863	0.935	32.645	-9.872	-9.872	0.000	0.000	0.000	0.000
161	A	176	PHE	0	0.021	-0.002	28.141	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	177	SER	0	-0.004	0.006	27.476	0.341	0.341	0.000	0.000	0.000	0.000
163	A	178	GLY	0	-0.017	-0.011	28.369	0.160	0.160	0.000	0.000	0.000	0.000
164	A	179	VAL	0	-0.069	-0.036	27.435	-0.073	-0.073	0.000	0.000	0.000	0.000
165	A	180	MET	0	-0.061	0.002	23.866	0.451	0.451	0.000	0.000	0.000	0.000
166	A	181	GLU	-1	-0.851	-0.943	22.220	12.406	12.406	0.000	0.000	0.000	0.000
167	A	182	GLY	0	-0.005	-0.007	20.130	0.641	0.641	0.000	0.000	0.000	0.000
168	A	183	TRP	0	0.033	0.014	13.955	-0.501	-0.501	0.000	0.000	0.000	0.000
169	A	184	SER	0	0.034	0.038	19.434	-0.348	-0.348	0.000	0.000	0.000	0.000
170	A	185	LYS	1	0.946	0.978	21.476	-12.122	-12.122	0.000	0.000	0.000	0.000
171	A	186	ILE	0	-0.013	0.005	21.690	-0.546	-0.546	0.000	0.000	0.000	0.000
172	A	187	SER	0	0.018	-0.015	21.086	-0.283	-0.283	0.000	0.000	0.000	0.000
173	A	188	ALA	0	0.006	0.001	23.652	-0.376	-0.376	0.000	0.000	0.000	0.000
174	A	189	ALA	0	-0.013	0.002	26.555	-0.447	-0.447	0.000	0.000	0.000	0.000
175	A	190	VAL	0	-0.019	-0.008	25.421	-0.456	-0.456	0.000	0.000	0.000	0.000
176	A	191	LEU	0	0.021	-0.005	24.142	-0.369	-0.369	0.000	0.000	0.000	0.000
177	A	192	LEU	0	-0.027	-0.013	28.130	-0.327	-0.327	0.000	0.000	0.000	0.000
178	A	193	ASN	0	-0.053	-0.021	31.317	-0.499	-0.499	0.000	0.000	0.000	0.000
179	A	194	LEU	0	-0.070	-0.027	27.785	-0.280	-0.280	0.000	0.000	0.000	0.000
180	A	195	PHE	0	-0.047	-0.008	28.942	-0.324	-0.324	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)