FMO DATABASE

FMODB ID: J2M29

Calculation Name: 1GO3-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GO3

Chain ID: E

ChEMBL ID:

UniProt ID: Q57840

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1792538.320234
FMO2-HF: Nuclear repulsion	1720106.65693
FMO2-HF: Total energy	-72431.663304
FMO2-MP2: Total energy	-72644.800152

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(E:1:MET)

Summations of interaction energy for fragment #1(E: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.
-35.916	-36.235	34.018	-16.005	-17.694	-0.131

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.035

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	E	3	LYS	1	0.932	0.968	3.722	0.592	3.049	-0.004	-1.152	-1.302	0.005
4	E	4	ILE	0	0.042	0.037	5.711	0.145	0.145	0.000	0.000	0.000	0.000
5	E	5	LEU	0	-0.074	-0.039	8.220	-0.136	-0.136	0.000	0.000	0.000	0.000
6	E	6	GLU	-1	-0.808	-0.909	11.432	-0.047	-0.047	0.000	0.000	0.000	0.000
7	E	7	ILE	0	-0.042	-0.028	13.545	-0.060	-0.060	0.000	0.000	0.000	0.000
8	E	8	ALA	0	0.001	0.011	17.099	0.043	0.043	0.000	0.000	0.000	0.000
9	E	9	ASP	-1	-0.815	-0.899	20.546	-0.186	-0.186	0.000	0.000	0.000	0.000
10	E	10	VAL	0	-0.070	-0.040	22.688	0.017	0.017	0.000	0.000	0.000	0.000
11	E	11	VAL	0	-0.002	0.002	24.537	-0.004	-0.004	0.000	0.000	0.000	0.000
12	E	12	LYS	1	0.926	0.972	27.009	0.067	0.067	0.000	0.000	0.000	0.000
13	E	13	VAL	0	0.031	0.011	30.156	0.004	0.004	0.000	0.000	0.000	0.000
14	E	14	PRO	0	0.021	0.009	31.839	-0.002	-0.002	0.000	0.000	0.000	0.000
15	E	15	PRO	0	0.060	0.019	35.128	0.003	0.003	0.000	0.000	0.000	0.000
16	E	16	GLU	-1	-0.950	-0.974	37.380	-0.016	-0.016	0.000	0.000	0.000	0.000
17	E	17	GLU	-1	-0.849	-0.920	33.165	0.009	0.009	0.000	0.000	0.000	0.000
18	E	18	PHE	0	-0.038	-0.010	35.904	0.002	0.002	0.000	0.000	0.000	0.000
19	E	19	GLY	0	-0.031	0.002	37.919	0.000	0.000	0.000	0.000	0.000	0.000
20	E	20	LYS	1	0.788	0.879	34.500	-0.008	-0.008	0.000	0.000	0.000	0.000
21	E	21	ASP	-1	-0.849	-0.921	31.019	0.017	0.017	0.000	0.000	0.000	0.000
22	E	22	LEU	0	0.059	0.034	30.652	0.001	0.001	0.000	0.000	0.000	0.000
23	E	23	LYS	1	0.888	0.938	24.005	-0.033	-0.033	0.000	0.000	0.000	0.000
24	E	24	GLU	-1	-0.911	-0.958	26.944	0.051	0.051	0.000	0.000	0.000	0.000
25	E	25	THR	0	0.003	-0.009	27.734	0.002	0.002	0.000	0.000	0.000	0.000
26	E	26	VAL	0	-0.010	-0.010	24.894	-0.005	-0.005	0.000	0.000	0.000	0.000
27	E	27	LYS	1	0.944	0.973	20.796	-0.096	-0.096	0.000	0.000	0.000	0.000
28	E	28	LYS	1	0.874	0.948	23.262	-0.049	-0.049	0.000	0.000	0.000	0.000
29	E	29	ILE	0	0.032	0.016	24.881	-0.002	-0.002	0.000	0.000	0.000	0.000
30	E	30	LEU	0	-0.029	-0.018	20.583	-0.011	-0.011	0.000	0.000	0.000	0.000
31	E	31	MET	0	-0.062	-0.028	20.080	-0.013	-0.013	0.000	0.000	0.000	0.000
32	E	32	GLU	-1	-0.920	-0.956	20.648	0.007	0.007	0.000	0.000	0.000	0.000
33	E	33	LYS	1	0.868	0.958	21.499	0.124	0.124	0.000	0.000	0.000	0.000
34	E	34	TYR	0	-0.103	-0.102	16.793	-0.038	-0.038	0.000	0.000	0.000	0.000
35	E	35	GLU	-1	-0.774	-0.886	16.025	0.080	0.080	0.000	0.000	0.000	0.000
36	E	36	GLY	0	-0.012	0.009	15.063	0.001	0.001	0.000	0.000	0.000	0.000
37	E	37	ARG	1	0.905	0.963	15.584	0.163	0.163	0.000	0.000	0.000	0.000
38	E	38	LEU	0	-0.051	-0.013	10.003	0.001	0.001	0.000	0.000	0.000	0.000
39	E	39	ASP	-1	-0.877	-0.938	11.769	-0.636	-0.636	0.000	0.000	0.000	0.000
40	E	40	LYS	1	0.804	0.884	10.784	1.086	1.086	0.000	0.000	0.000	0.000
41	E	41	ASP	-1	-0.877	-0.944	10.418	-1.156	-1.156	0.000	0.000	0.000	0.000
42	E	42	VAL	0	-0.021	0.001	9.116	-0.248	-0.248	0.000	0.000	0.000	0.000
43	E	43	GLY	0	0.023	0.016	7.550	-0.262	-0.262	0.000	0.000	0.000	0.000
44	E	44	PHE	0	-0.028	-0.036	7.837	0.199	0.199	0.000	0.000	0.000	0.000
45	E	45	VAL	0	0.013	0.008	9.563	0.071	0.071	0.000	0.000	0.000	0.000
46	E	46	LEU	0	-0.042	-0.031	8.764	0.084	0.084	0.000	0.000	0.000	0.000
47	E	47	SER	0	-0.012	0.006	12.527	0.026	0.026	0.000	0.000	0.000	0.000
48	E	48	ILE	0	-0.011	0.026	14.531	-0.047	-0.047	0.000	0.000	0.000	0.000
49	E	49	VAL	0	-0.001	-0.013	13.711	0.024	0.024	0.000	0.000	0.000	0.000
50	E	50	ASP	-1	-0.846	-0.938	16.923	0.050	0.050	0.000	0.000	0.000	0.000
51	E	51	VAL	0	-0.037	-0.010	19.322	-0.028	-0.028	0.000	0.000	0.000	0.000
52	E	52	LYS	1	0.788	0.861	16.745	0.051	0.051	0.000	0.000	0.000	0.000
53	E	53	ASP	-1	-0.924	-0.959	22.444	-0.067	-0.067	0.000	0.000	0.000	0.000
54	E	54	ILE	0	-0.010	-0.004	25.211	-0.008	-0.008	0.000	0.000	0.000	0.000
55	E	55	GLY	0	0.001	0.011	27.953	0.005	0.005	0.000	0.000	0.000	0.000
56	E	56	GLU	-1	-0.876	-0.939	30.594	-0.035	-0.035	0.000	0.000	0.000	0.000
57	E	57	GLY	0	-0.040	-0.022	33.344	-0.008	-0.008	0.000	0.000	0.000	0.000
58	E	58	LYS	1	0.881	0.941	30.365	0.097	0.097	0.000	0.000	0.000	0.000
59	E	59	VAL	0	0.051	0.020	35.589	-0.001	-0.001	0.000	0.000	0.000	0.000
60	E	60	VAL	0	-0.027	-0.003	36.276	-0.002	-0.002	0.000	0.000	0.000	0.000
61	E	61	HIS	0	0.038	0.000	39.017	0.003	0.003	0.000	0.000	0.000	0.000
62	E	62	GLY	0	-0.031	-0.021	40.837	-0.003	-0.003	0.000	0.000	0.000	0.000
63	E	63	ASP	-1	-0.849	-0.911	36.004	-0.061	-0.061	0.000	0.000	0.000	0.000
64	E	64	GLY	0	0.005	0.004	39.315	0.001	0.001	0.000	0.000	0.000	0.000
65	E	65	SER	0	-0.051	-0.021	34.127	0.004	0.004	0.000	0.000	0.000	0.000
66	E	66	ALA	0	-0.007	0.013	34.753	-0.003	-0.003	0.000	0.000	0.000	0.000
67	E	67	TYR	0	-0.087	-0.078	30.423	-0.004	-0.004	0.000	0.000	0.000	0.000
68	E	68	HIS	0	0.039	0.009	29.394	0.002	0.002	0.000	0.000	0.000	0.000
69	E	69	PRO	0	-0.067	-0.020	27.323	-0.009	-0.009	0.000	0.000	0.000	0.000
70	E	70	VAL	0	0.022	0.010	22.790	0.013	0.013	0.000	0.000	0.000	0.000
71	E	71	VAL	0	0.031	0.021	19.693	-0.024	-0.024	0.000	0.000	0.000	0.000
72	E	72	PHE	0	-0.040	-0.021	16.183	0.028	0.028	0.000	0.000	0.000	0.000
73	E	73	GLU	-1	-0.817	-0.880	13.996	-0.013	-0.013	0.000	0.000	0.000	0.000
74	E	74	THR	0	-0.072	-0.054	11.985	0.030	0.030	0.000	0.000	0.000	0.000
75	E	75	LEU	0	0.037	0.032	8.237	-0.069	-0.069	0.000	0.000	0.000	0.000
76	E	76	VAL	0	-0.006	-0.014	6.219	0.033	0.033	0.000	0.000	0.000	0.000
77	E	77	TYR	0	0.027	0.011	3.148	-3.094	-1.801	0.296	-0.619	-0.969	0.006
78	E	78	ILE	0	-0.024	-0.028	2.331	-1.048	0.418	0.947	-0.850	-1.564	-0.001
79	E	79	PRO	0	-0.006	0.019	1.868	-7.287	-10.558	10.075	-3.761	-3.043	-0.033
80	E	80	GLU	-1	-0.900	-0.954	2.649	-9.752	-7.286	1.619	-1.292	-2.793	-0.016
81	E	81	MET	0	-0.023	-0.031	4.849	0.818	0.912	-0.001	-0.001	-0.091	0.000
82	E	82	TYR	0	-0.046	-0.028	7.423	-0.009	-0.009	0.000	0.000	0.000	0.000
83	E	83	GLU	-1	-0.759	-0.861	1.763	-19.039	-24.134	21.087	-8.312	-7.680	-0.092
84	E	84	LEU	0	-0.083	-0.041	5.755	0.043	0.043	0.000	0.000	0.000	0.000
85	E	85	ILE	0	-0.005	0.001	4.287	0.333	0.604	-0.001	-0.018	-0.252	0.000
86	E	86	GLU	-1	-0.878	-0.967	6.848	0.776	0.776	0.000	0.000	0.000	0.000
87	E	87	GLY	0	-0.003	0.002	8.824	0.351	0.351	0.000	0.000	0.000	0.000
88	E	88	GLU	-1	-0.929	-0.960	11.061	0.441	0.441	0.000	0.000	0.000	0.000
89	E	89	VAL	0	-0.043	-0.014	14.551	-0.002	-0.002	0.000	0.000	0.000	0.000
90	E	90	VAL	0	-0.013	-0.016	15.863	-0.011	-0.011	0.000	0.000	0.000	0.000
91	E	91	ASP	-1	-0.895	-0.957	18.294	0.132	0.132	0.000	0.000	0.000	0.000
92	E	92	VAL	0	-0.025	0.009	19.809	0.006	0.006	0.000	0.000	0.000	0.000
93	E	93	VAL	0	0.015	0.024	22.091	-0.016	-0.016	0.000	0.000	0.000	0.000
94	E	94	GLU	-1	-0.909	-0.974	24.431	0.039	0.039	0.000	0.000	0.000	0.000
95	E	95	PHE	0	-0.032	-0.024	20.922	-0.008	-0.008	0.000	0.000	0.000	0.000
96	E	96	GLY	0	-0.003	-0.018	20.252	-0.021	-0.021	0.000	0.000	0.000	0.000
97	E	97	SER	0	0.011	0.023	17.018	0.009	0.009	0.000	0.000	0.000	0.000
98	E	98	PHE	0	-0.009	-0.013	15.771	-0.028	-0.028	0.000	0.000	0.000	0.000
99	E	99	VAL	0	0.014	0.006	11.158	0.019	0.019	0.000	0.000	0.000	0.000
100	E	100	ARG	1	1.006	1.017	11.497	-0.595	-0.595	0.000	0.000	0.000	0.000
101	E	101	LEU	0	-0.031	-0.032	6.386	0.005	0.005	0.000	0.000	0.000	0.000
102	E	102	GLY	0	0.057	0.027	6.756	1.011	1.011	0.000	0.000	0.000	0.000
103	E	103	PRO	0	-0.074	-0.016	7.851	-0.282	-0.282	0.000	0.000	0.000	0.000
104	E	104	LEU	0	-0.048	-0.026	7.995	-0.295	-0.295	0.000	0.000	0.000	0.000
105	E	105	ASP	-1	-0.817	-0.913	9.898	0.741	0.741	0.000	0.000	0.000	0.000
106	E	106	GLY	0	-0.061	-0.033	10.768	-0.157	-0.157	0.000	0.000	0.000	0.000
107	E	107	LEU	0	-0.080	-0.041	11.545	0.043	0.043	0.000	0.000	0.000	0.000
108	E	108	ILE	0	-0.007	0.015	14.204	-0.075	-0.075	0.000	0.000	0.000	0.000
109	E	109	HIS	0	0.018	-0.003	16.113	0.022	0.022	0.000	0.000	0.000	0.000
110	E	110	VAL	0	0.086	0.033	19.411	0.006	0.006	0.000	0.000	0.000	0.000
111	E	111	SER	0	-0.034	-0.007	22.333	0.008	0.008	0.000	0.000	0.000	0.000
112	E	112	GLN	0	-0.072	-0.067	17.764	-0.015	-0.015	0.000	0.000	0.000	0.000
113	E	113	ILE	0	0.045	0.029	18.260	0.012	0.012	0.000	0.000	0.000	0.000
114	E	114	MET	0	-0.027	-0.016	19.905	0.024	0.024	0.000	0.000	0.000	0.000
115	E	115	ASP	-1	-0.993	-0.989	22.433	0.020	0.020	0.000	0.000	0.000	0.000
116	E	116	ASP	-1	-0.706	-0.841	25.128	0.080	0.080	0.000	0.000	0.000	0.000
117	E	117	TYR	0	-0.021	-0.009	27.406	-0.009	-0.009	0.000	0.000	0.000	0.000
118	E	118	VAL	0	0.020	0.013	24.973	0.007	0.007	0.000	0.000	0.000	0.000
119	E	119	SER	0	-0.040	-0.026	28.281	-0.014	-0.014	0.000	0.000	0.000	0.000
120	E	120	TYR	0	-0.019	-0.009	26.519	0.000	0.000	0.000	0.000	0.000	0.000
121	E	121	ASP	-1	-0.842	-0.907	28.770	0.089	0.089	0.000	0.000	0.000	0.000
122	E	122	PRO	0	0.001	-0.021	29.943	0.009	0.009	0.000	0.000	0.000	0.000
123	E	123	LYS	1	0.937	0.987	31.249	-0.071	-0.071	0.000	0.000	0.000	0.000
124	E	124	ARG	1	0.709	0.806	28.154	-0.158	-0.158	0.000	0.000	0.000	0.000
125	E	125	GLU	-1	-0.854	-0.915	26.740	0.161	0.161	0.000	0.000	0.000	0.000
126	E	126	ALA	0	0.023	0.019	25.130	0.018	0.018	0.000	0.000	0.000	0.000
127	E	127	ILE	0	-0.060	-0.023	22.881	-0.022	-0.022	0.000	0.000	0.000	0.000
128	E	128	ILE	0	0.005	-0.012	25.587	0.014	0.014	0.000	0.000	0.000	0.000
129	E	129	GLY	0	0.004	0.000	27.944	-0.013	-0.013	0.000	0.000	0.000	0.000
130	E	130	LYS	1	0.807	0.878	28.651	-0.050	-0.050	0.000	0.000	0.000	0.000
131	E	131	GLU	-1	-0.916	-0.956	31.555	0.051	0.051	0.000	0.000	0.000	0.000
132	E	132	THR	0	-0.129	-0.073	27.759	0.009	0.009	0.000	0.000	0.000	0.000
133	E	133	GLY	0	-0.001	0.010	30.302	0.006	0.006	0.000	0.000	0.000	0.000
134	E	134	LYS	1	0.904	0.955	23.323	-0.145	-0.145	0.000	0.000	0.000	0.000
135	E	135	VAL	0	0.018	0.000	25.721	-0.013	-0.013	0.000	0.000	0.000	0.000
136	E	136	LEU	0	-0.065	-0.026	18.401	0.020	0.020	0.000	0.000	0.000	0.000
137	E	137	GLU	-1	-0.826	-0.899	22.278	0.171	0.171	0.000	0.000	0.000	0.000
138	E	138	ILE	0	0.030	0.005	20.713	0.037	0.037	0.000	0.000	0.000	0.000
139	E	139	GLY	0	-0.016	0.003	19.687	-0.018	-0.018	0.000	0.000	0.000	0.000
140	E	140	ASP	-1	-0.818	-0.898	19.404	0.331	0.331	0.000	0.000	0.000	0.000
141	E	141	TYR	0	0.008	0.006	15.472	0.071	0.071	0.000	0.000	0.000	0.000
142	E	142	VAL	0	-0.019	-0.023	12.584	-0.080	-0.080	0.000	0.000	0.000	0.000
143	E	143	ARG	1	0.928	0.990	11.414	-0.479	-0.479	0.000	0.000	0.000	0.000
144	E	144	ALA	0	-0.022	-0.020	10.434	-0.142	-0.142	0.000	0.000	0.000	0.000
145	E	145	ARG	1	0.882	0.944	9.125	0.109	0.109	0.000	0.000	0.000	0.000
146	E	146	ILE	0	0.010	0.012	5.127	0.159	0.159	0.000	0.000	0.000	0.000
147	E	147	VAL	0	-0.040	-0.027	9.095	-0.111	-0.111	0.000	0.000	0.000	0.000
148	E	148	ALA	0	0.003	-0.010	11.574	0.016	0.016	0.000	0.000	0.000	0.000
149	E	149	ILE	0	0.046	0.036	7.031	0.105	0.105	0.000	0.000	0.000	0.000
150	E	150	SER	0	-0.046	-0.018	11.060	0.018	0.018	0.000	0.000	0.000	0.000
151	E	151	LEU	0	0.052	0.024	7.928	0.162	0.162	0.000	0.000	0.000	0.000
152	E	152	LYS	1	0.825	0.916	12.433	0.424	0.424	0.000	0.000	0.000	0.000
153	E	153	ALA	0	0.116	0.065	15.800	0.044	0.044	0.000	0.000	0.000	0.000
154	E	154	GLU	-1	-0.770	-0.903	16.617	-0.126	-0.126	0.000	0.000	0.000	0.000
155	E	155	ARG	1	0.923	0.954	19.441	0.211	0.211	0.000	0.000	0.000	0.000
156	E	156	LYS	1	0.770	0.893	19.185	0.180	0.180	0.000	0.000	0.000	0.000
157	E	157	ARG	1	0.894	0.953	15.269	0.027	0.027	0.000	0.000	0.000	0.000
158	E	158	GLY	0	0.021	0.016	16.880	0.018	0.018	0.000	0.000	0.000	0.000
159	E	159	SER	0	0.018	0.000	12.515	-0.062	-0.062	0.000	0.000	0.000	0.000
160	E	160	LYS	1	0.922	0.968	13.626	0.134	0.134	0.000	0.000	0.000	0.000
161	E	161	ILE	0	0.077	0.042	7.304	-0.160	-0.160	0.000	0.000	0.000	0.000
162	E	162	ALA	0	-0.024	-0.003	11.179	0.141	0.141	0.000	0.000	0.000	0.000
163	E	163	LEU	0	0.037	0.014	8.684	-0.147	-0.147	0.000	0.000	0.000	0.000
164	E	164	THR	0	-0.007	0.007	12.445	0.026	0.026	0.000	0.000	0.000	0.000
165	E	165	MET	0	0.040	0.035	13.666	0.051	0.051	0.000	0.000	0.000	0.000
166	E	166	ARG	1	0.882	0.966	16.132	0.030	0.030	0.000	0.000	0.000	0.000
167	E	167	GLN	0	0.008	-0.011	14.499	-0.018	-0.018	0.000	0.000	0.000	0.000
168	E	168	PRO	0	0.031	0.026	18.335	0.032	0.032	0.000	0.000	0.000	0.000
169	E	169	TYR	0	-0.021	-0.030	15.633	0.000	0.000	0.000	0.000	0.000	0.000
170	E	170	LEU	0	-0.051	0.001	12.676	0.078	0.078	0.000	0.000	0.000	0.000
171	E	171	GLY	0	0.056	0.004	15.315	-0.042	-0.042	0.000	0.000	0.000	0.000
172	E	172	LYS	1	0.943	0.986	16.154	-0.206	-0.206	0.000	0.000	0.000	0.000
173	E	173	LEU	0	0.025	-0.001	14.296	-0.032	-0.032	0.000	0.000	0.000	0.000
174	E	174	GLU	-1	-0.853	-0.941	18.124	0.343	0.343	0.000	0.000	0.000	0.000
175	E	175	TRP	0	-0.058	-0.028	20.199	-0.026	-0.026	0.000	0.000	0.000	0.000
176	E	176	ILE	0	0.027	0.023	16.194	-0.015	-0.015	0.000	0.000	0.000	0.000
177	E	177	GLU	-1	-0.852	-0.907	20.497	0.316	0.316	0.000	0.000	0.000	0.000
178	E	178	GLU	-1	-0.860	-0.932	22.391	0.154	0.154	0.000	0.000	0.000	0.000
179	E	179	GLU	-1	-0.973	-1.003	21.568	0.198	0.198	0.000	0.000	0.000	0.000
180	E	180	LYS	1	0.762	0.861	19.582	-0.345	-0.345	0.000	0.000	0.000	0.000
181	E	181	ALA	0	0.021	0.028	24.108	-0.015	-0.015	0.000	0.000	0.000	0.000
182	E	182	LYS	1	0.886	0.947	27.457	-0.154	-0.154	0.000	0.000	0.000	0.000
183	E	183	LYS	1	0.895	0.958	22.942	-0.159	-0.159	0.000	0.000	0.000	0.000
184	E	184	GLN	0	-0.068	-0.029	26.350	-0.005	-0.005	0.000	0.000	0.000	0.000

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