FMO DATABASE

FMODB ID: 37N7L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1793950.259289
FMO2-HF: Nuclear repulsion	1721517.71105
FMO2-HF: Total energy	-72432.548239
FMO2-MP2: Total energy	-72645.708683

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.
-35.527	-34.148	29.528	-14.86	-16.046	-0.105

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 : -0.056 / q_NPA : -0.043

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	0.835	0.912	3.130	1.831	4.567	0.060	-1.176	-1.620	0.005
4	E	4	ILE	0	0.037	0.028	5.707	0.093	0.093	0.000	0.000	0.000	0.000
5	E	5	LEU	0	-0.055	-0.027	8.328	-0.131	-0.131	0.000	0.000	0.000	0.000
6	E	6	GLU	-1	-0.799	-0.894	11.385	0.042	0.042	0.000	0.000	0.000	0.000
7	E	7	ILE	0	-0.039	-0.024	13.697	-0.065	-0.065	0.000	0.000	0.000	0.000
8	E	8	ALA	0	0.011	0.018	17.127	0.043	0.043	0.000	0.000	0.000	0.000
9	E	9	ASP	-1	-0.768	-0.865	20.801	-0.174	-0.174	0.000	0.000	0.000	0.000
10	E	10	VAL	0	-0.059	-0.042	22.943	0.017	0.017	0.000	0.000	0.000	0.000
11	E	11	VAL	0	-0.008	0.002	24.788	-0.006	-0.006	0.000	0.000	0.000	0.000
12	E	12	LYS	1	0.829	0.926	27.297	0.066	0.066	0.000	0.000	0.000	0.000
13	E	13	VAL	0	0.041	0.017	30.440	0.004	0.004	0.000	0.000	0.000	0.000
14	E	14	PRO	0	0.024	0.011	32.177	-0.002	-0.002	0.000	0.000	0.000	0.000
15	E	15	PRO	0	0.060	0.020	35.413	0.004	0.004	0.000	0.000	0.000	0.000
16	E	16	GLU	-1	-0.944	-0.973	37.573	-0.013	-0.013	0.000	0.000	0.000	0.000
17	E	17	GLU	-1	-0.839	-0.916	33.346	0.017	0.017	0.000	0.000	0.000	0.000
18	E	18	PHE	0	-0.035	-0.014	36.015	0.003	0.003	0.000	0.000	0.000	0.000
19	E	19	GLY	0	-0.024	0.005	37.979	0.001	0.001	0.000	0.000	0.000	0.000
20	E	20	LYS	1	0.770	0.874	34.279	-0.013	-0.013	0.000	0.000	0.000	0.000
21	E	21	ASP	-1	-0.829	-0.912	30.953	0.034	0.034	0.000	0.000	0.000	0.000
22	E	22	LEU	0	0.042	0.037	30.729	0.000	0.000	0.000	0.000	0.000	0.000
23	E	23	LYS	1	0.856	0.909	23.691	-0.064	-0.064	0.000	0.000	0.000	0.000
24	E	24	GLU	-1	-0.885	-0.950	26.838	0.074	0.074	0.000	0.000	0.000	0.000
25	E	25	THR	0	-0.015	-0.020	27.716	0.001	0.001	0.000	0.000	0.000	0.000
26	E	26	VAL	0	-0.016	-0.015	24.934	-0.006	-0.006	0.000	0.000	0.000	0.000
27	E	27	LYS	1	0.889	0.947	20.387	-0.132	-0.132	0.000	0.000	0.000	0.000
28	E	28	LYS	1	0.858	0.933	23.333	-0.067	-0.067	0.000	0.000	0.000	0.000
29	E	29	ILE	0	0.028	0.015	24.933	-0.005	-0.005	0.000	0.000	0.000	0.000
30	E	30	LEU	0	-0.030	-0.017	20.798	-0.014	-0.014	0.000	0.000	0.000	0.000
31	E	31	MET	0	-0.052	-0.022	20.116	-0.016	-0.016	0.000	0.000	0.000	0.000
32	E	32	GLU	-1	-0.919	-0.954	20.642	0.011	0.011	0.000	0.000	0.000	0.000
33	E	33	LYS	1	0.779	0.916	21.722	0.118	0.118	0.000	0.000	0.000	0.000
34	E	34	TYR	0	-0.053	-0.075	17.043	-0.045	-0.045	0.000	0.000	0.000	0.000
35	E	35	GLU	-1	-0.762	-0.875	16.017	0.086	0.086	0.000	0.000	0.000	0.000
36	E	36	GLY	0	-0.008	0.010	15.055	0.000	0.000	0.000	0.000	0.000	0.000
37	E	37	ARG	1	0.854	0.928	15.577	0.151	0.151	0.000	0.000	0.000	0.000
38	E	38	LEU	0	-0.056	-0.021	9.988	-0.005	-0.005	0.000	0.000	0.000	0.000
39	E	39	ASP	-1	-0.868	-0.938	11.762	-0.661	-0.661	0.000	0.000	0.000	0.000
40	E	40	LYS	1	0.795	0.873	10.780	1.167	1.167	0.000	0.000	0.000	0.000
41	E	41	ASP	-1	-0.863	-0.924	10.416	-1.255	-1.255	0.000	0.000	0.000	0.000
42	E	42	VAL	0	-0.026	-0.004	9.216	-0.236	-0.236	0.000	0.000	0.000	0.000
43	E	43	GLY	0	0.021	0.017	7.548	-0.262	-0.262	0.000	0.000	0.000	0.000
44	E	44	PHE	0	-0.023	-0.036	7.831	0.214	0.214	0.000	0.000	0.000	0.000
45	E	45	VAL	0	0.014	0.006	9.558	0.077	0.077	0.000	0.000	0.000	0.000
46	E	46	LEU	0	-0.041	-0.027	8.659	0.077	0.077	0.000	0.000	0.000	0.000
47	E	47	SER	0	-0.021	-0.001	12.527	0.031	0.031	0.000	0.000	0.000	0.000
48	E	48	ILE	0	0.002	0.029	14.531	-0.040	-0.040	0.000	0.000	0.000	0.000
49	E	49	VAL	0	0.015	-0.005	13.702	0.021	0.021	0.000	0.000	0.000	0.000
50	E	50	ASP	-1	-0.824	-0.913	16.937	0.096	0.096	0.000	0.000	0.000	0.000
51	E	51	VAL	0	-0.020	-0.002	19.312	-0.028	-0.028	0.000	0.000	0.000	0.000
52	E	52	LYS	1	0.764	0.859	16.564	-0.010	-0.010	0.000	0.000	0.000	0.000
53	E	53	ASP	-1	-0.902	-0.953	22.439	-0.044	-0.044	0.000	0.000	0.000	0.000
54	E	54	ILE	0	-0.021	-0.006	25.176	-0.009	-0.009	0.000	0.000	0.000	0.000
55	E	55	GLY	0	0.005	0.013	27.919	0.005	0.005	0.000	0.000	0.000	0.000
56	E	56	GLU	-1	-0.865	-0.934	30.549	-0.023	-0.023	0.000	0.000	0.000	0.000
57	E	57	GLY	0	-0.042	-0.020	33.344	-0.008	-0.008	0.000	0.000	0.000	0.000
58	E	58	LYS	1	0.876	0.938	30.492	0.087	0.087	0.000	0.000	0.000	0.000
59	E	59	VAL	0	0.047	0.016	35.856	-0.001	-0.001	0.000	0.000	0.000	0.000
60	E	60	VAL	0	-0.021	-0.002	36.628	-0.002	-0.002	0.000	0.000	0.000	0.000
61	E	61	HIS	0	0.041	0.006	39.280	0.004	0.004	0.000	0.000	0.000	0.000
62	E	62	GLY	0	-0.024	-0.019	41.083	-0.003	-0.003	0.000	0.000	0.000	0.000
63	E	63	ASP	-1	-0.798	-0.878	35.991	-0.059	-0.059	0.000	0.000	0.000	0.000
64	E	64	GLY	0	0.015	0.013	39.599	0.001	0.001	0.000	0.000	0.000	0.000
65	E	65	SER	0	-0.062	-0.036	34.474	0.004	0.004	0.000	0.000	0.000	0.000
66	E	66	ALA	0	-0.010	0.012	34.999	-0.004	-0.004	0.000	0.000	0.000	0.000
67	E	67	TYR	0	-0.052	-0.062	30.597	-0.003	-0.003	0.000	0.000	0.000	0.000
68	E	68	HIS	0	0.033	0.005	29.529	0.001	0.001	0.000	0.000	0.000	0.000
69	E	69	PRO	0	-0.065	-0.013	27.421	-0.009	-0.009	0.000	0.000	0.000	0.000
70	E	70	VAL	0	0.021	0.004	22.927	0.014	0.014	0.000	0.000	0.000	0.000
71	E	71	VAL	0	0.022	0.015	19.707	-0.026	-0.026	0.000	0.000	0.000	0.000
72	E	72	PHE	0	-0.026	-0.015	16.479	0.028	0.028	0.000	0.000	0.000	0.000
73	E	73	GLU	-1	-0.812	-0.897	14.087	0.108	0.108	0.000	0.000	0.000	0.000
74	E	74	THR	0	-0.068	-0.059	12.314	0.020	0.020	0.000	0.000	0.000	0.000
75	E	75	LEU	0	0.036	0.036	8.268	-0.053	-0.053	0.000	0.000	0.000	0.000
76	E	76	VAL	0	-0.006	-0.014	6.613	0.004	0.004	0.000	0.000	0.000	0.000
77	E	77	TYR	0	0.029	0.011	2.809	-4.477	-3.177	1.145	-0.921	-1.525	0.011
78	E	78	ILE	0	-0.017	-0.028	2.559	-1.181	0.390	0.336	-0.680	-1.227	0.001
79	E	79	PRO	0	-0.006	0.029	1.866	-7.941	-11.044	9.992	-3.734	-3.154	-0.034
80	E	80	GLU	-1	-0.836	-0.919	2.617	-10.377	-7.556	0.841	-1.399	-2.262	-0.019
81	E	81	MET	0	-0.015	-0.026	5.330	0.659	0.744	-0.001	0.000	-0.083	0.000
82	E	82	TYR	0	-0.037	-0.028	7.725	-0.063	-0.063	0.000	0.000	0.000	0.000
83	E	83	GLU	-1	-0.771	-0.865	1.766	-17.271	-21.569	17.156	-6.921	-5.938	-0.069
84	E	84	LEU	0	-0.069	-0.036	5.686	0.230	0.230	0.000	0.000	0.000	0.000
85	E	85	ILE	0	-0.001	0.001	4.134	0.199	0.466	-0.001	-0.029	-0.237	0.000
86	E	86	GLU	-1	-0.780	-0.899	6.801	0.800	0.800	0.000	0.000	0.000	0.000
87	E	87	GLY	0	0.008	0.011	8.753	0.313	0.313	0.000	0.000	0.000	0.000
88	E	88	GLU	-1	-0.887	-0.932	10.984	0.446	0.446	0.000	0.000	0.000	0.000
89	E	89	VAL	0	-0.030	-0.013	14.470	-0.015	-0.015	0.000	0.000	0.000	0.000
90	E	90	VAL	0	-0.012	-0.017	15.773	-0.001	-0.001	0.000	0.000	0.000	0.000
91	E	91	ASP	-1	-0.872	-0.949	18.210	0.085	0.085	0.000	0.000	0.000	0.000
92	E	92	VAL	0	-0.037	-0.001	19.729	-0.004	-0.004	0.000	0.000	0.000	0.000
93	E	93	VAL	0	0.019	0.024	21.995	-0.011	-0.011	0.000	0.000	0.000	0.000
94	E	94	GLU	-1	-0.911	-0.974	24.359	0.005	0.005	0.000	0.000	0.000	0.000
95	E	95	PHE	0	-0.031	-0.022	20.891	-0.009	-0.009	0.000	0.000	0.000	0.000
96	E	96	GLY	0	-0.005	-0.017	20.185	-0.027	-0.027	0.000	0.000	0.000	0.000
97	E	97	SER	0	0.005	0.025	17.134	0.013	0.013	0.000	0.000	0.000	0.000
98	E	98	PHE	0	-0.011	-0.016	15.693	-0.044	-0.044	0.000	0.000	0.000	0.000
99	E	99	VAL	0	0.001	-0.003	11.277	0.030	0.030	0.000	0.000	0.000	0.000
100	E	100	ARG	1	0.952	0.988	11.594	-0.546	-0.546	0.000	0.000	0.000	0.000
101	E	101	LEU	0	-0.015	-0.023	6.302	0.011	0.011	0.000	0.000	0.000	0.000
102	E	102	GLY	0	0.059	0.029	6.756	0.974	0.974	0.000	0.000	0.000	0.000
103	E	103	PRO	0	-0.075	-0.013	7.871	-0.249	-0.249	0.000	0.000	0.000	0.000
104	E	104	LEU	0	-0.058	-0.030	8.152	-0.279	-0.279	0.000	0.000	0.000	0.000
105	E	105	ASP	-1	-0.814	-0.913	9.898	0.612	0.612	0.000	0.000	0.000	0.000
106	E	106	GLY	0	-0.057	-0.033	10.698	-0.163	-0.163	0.000	0.000	0.000	0.000
107	E	107	LEU	0	-0.077	-0.041	11.475	0.064	0.064	0.000	0.000	0.000	0.000
108	E	108	ILE	0	-0.001	0.016	14.106	-0.082	-0.082	0.000	0.000	0.000	0.000
109	E	109	HIS	0	0.023	0.002	16.052	0.023	0.023	0.000	0.000	0.000	0.000
110	E	110	VAL	0	0.075	0.028	19.355	0.004	0.004	0.000	0.000	0.000	0.000
111	E	111	SER	0	-0.016	0.002	22.274	0.009	0.009	0.000	0.000	0.000	0.000
112	E	112	GLN	0	-0.071	-0.050	17.768	-0.004	-0.004	0.000	0.000	0.000	0.000
113	E	113	ILE	0	0.042	0.028	18.213	0.003	0.003	0.000	0.000	0.000	0.000
114	E	114	MET	0	-0.017	-0.008	19.850	0.023	0.023	0.000	0.000	0.000	0.000
115	E	115	ASP	-1	-0.907	-0.942	22.385	-0.039	-0.039	0.000	0.000	0.000	0.000
116	E	116	ASP	-1	-0.712	-0.825	25.089	0.057	0.057	0.000	0.000	0.000	0.000
117	E	117	TYR	0	-0.030	-0.008	27.357	-0.012	-0.012	0.000	0.000	0.000	0.000
118	E	118	VAL	0	0.032	0.018	24.936	0.009	0.009	0.000	0.000	0.000	0.000
119	E	119	SER	0	-0.036	-0.018	28.222	-0.013	-0.013	0.000	0.000	0.000	0.000
120	E	120	TYR	0	-0.021	-0.015	26.484	0.000	0.000	0.000	0.000	0.000	0.000
121	E	121	ASP	-1	-0.836	-0.908	28.699	0.066	0.066	0.000	0.000	0.000	0.000
122	E	122	PRO	0	0.003	-0.013	29.866	0.009	0.009	0.000	0.000	0.000	0.000
123	E	123	LYS	1	0.923	0.973	31.168	-0.053	-0.053	0.000	0.000	0.000	0.000
124	E	124	ARG	1	0.699	0.800	27.874	-0.138	-0.138	0.000	0.000	0.000	0.000
125	E	125	GLU	-1	-0.847	-0.911	26.792	0.128	0.128	0.000	0.000	0.000	0.000
126	E	126	ALA	0	0.013	0.012	25.052	0.015	0.015	0.000	0.000	0.000	0.000
127	E	127	ILE	0	-0.052	-0.022	22.897	-0.019	-0.019	0.000	0.000	0.000	0.000
128	E	128	ILE	0	-0.002	-0.015	25.517	0.014	0.014	0.000	0.000	0.000	0.000
129	E	129	GLY	0	0.021	0.006	27.873	-0.014	-0.014	0.000	0.000	0.000	0.000
130	E	130	LYS	1	0.790	0.872	28.592	-0.019	-0.019	0.000	0.000	0.000	0.000
131	E	131	GLU	-1	-0.925	-0.966	31.513	0.030	0.030	0.000	0.000	0.000	0.000
132	E	132	THR	0	-0.111	-0.085	27.687	0.009	0.009	0.000	0.000	0.000	0.000
133	E	133	GLY	0	-0.012	0.008	30.251	0.008	0.008	0.000	0.000	0.000	0.000
134	E	134	LYS	1	0.824	0.918	22.939	-0.123	-0.123	0.000	0.000	0.000	0.000
135	E	135	VAL	0	0.008	-0.005	25.662	-0.014	-0.014	0.000	0.000	0.000	0.000
136	E	136	LEU	0	-0.049	-0.019	18.253	0.019	0.019	0.000	0.000	0.000	0.000
137	E	137	GLU	-1	-0.817	-0.879	22.174	0.151	0.151	0.000	0.000	0.000	0.000
138	E	138	ILE	0	0.037	0.010	20.625	0.034	0.034	0.000	0.000	0.000	0.000
139	E	139	GLY	0	-0.013	-0.001	19.603	-0.010	-0.010	0.000	0.000	0.000	0.000
140	E	140	ASP	-1	-0.781	-0.863	19.219	0.295	0.295	0.000	0.000	0.000	0.000
141	E	141	TYR	0	-0.010	-0.006	15.363	0.063	0.063	0.000	0.000	0.000	0.000
142	E	142	VAL	0	-0.013	-0.017	12.561	-0.071	-0.071	0.000	0.000	0.000	0.000
143	E	143	ARG	1	0.840	0.929	11.278	-0.537	-0.537	0.000	0.000	0.000	0.000
144	E	144	ALA	0	-0.019	-0.019	10.385	-0.115	-0.115	0.000	0.000	0.000	0.000
145	E	145	ARG	1	0.881	0.943	9.096	0.312	0.312	0.000	0.000	0.000	0.000
146	E	146	ILE	0	-0.010	0.006	4.830	0.232	0.232	0.000	0.000	0.000	0.000
147	E	147	VAL	0	-0.028	-0.024	9.069	-0.102	-0.102	0.000	0.000	0.000	0.000
148	E	148	ALA	0	-0.006	-0.008	11.555	0.039	0.039	0.000	0.000	0.000	0.000
149	E	149	ILE	0	0.049	0.037	6.931	0.097	0.097	0.000	0.000	0.000	0.000
150	E	150	SER	0	-0.036	-0.013	11.053	0.038	0.038	0.000	0.000	0.000	0.000
151	E	151	LEU	0	0.049	0.028	7.864	0.163	0.163	0.000	0.000	0.000	0.000
152	E	152	LYS	1	0.818	0.903	12.425	0.514	0.514	0.000	0.000	0.000	0.000
153	E	153	ALA	0	0.116	0.069	15.792	0.044	0.044	0.000	0.000	0.000	0.000
154	E	154	GLU	-1	-0.759	-0.898	16.610	-0.161	-0.161	0.000	0.000	0.000	0.000
155	E	155	ARG	1	0.923	0.955	19.430	0.238	0.238	0.000	0.000	0.000	0.000
156	E	156	LYS	1	0.763	0.888	19.065	0.236	0.236	0.000	0.000	0.000	0.000
157	E	157	ARG	1	0.902	0.962	15.258	0.060	0.060	0.000	0.000	0.000	0.000
158	E	158	GLY	0	0.016	0.010	16.857	0.021	0.021	0.000	0.000	0.000	0.000
159	E	159	SER	0	0.013	0.004	12.513	-0.056	-0.056	0.000	0.000	0.000	0.000
160	E	160	LYS	1	0.915	0.961	13.618	0.213	0.213	0.000	0.000	0.000	0.000
161	E	161	ILE	0	0.072	0.043	7.441	-0.163	-0.163	0.000	0.000	0.000	0.000
162	E	162	ALA	0	-0.015	0.004	11.169	0.147	0.147	0.000	0.000	0.000	0.000
163	E	163	LEU	0	0.027	0.014	8.713	-0.170	-0.170	0.000	0.000	0.000	0.000
164	E	164	THR	0	-0.003	-0.001	12.397	0.061	0.061	0.000	0.000	0.000	0.000
165	E	165	MET	0	0.038	0.022	13.626	0.031	0.031	0.000	0.000	0.000	0.000
166	E	166	ARG	1	0.804	0.909	16.091	0.091	0.091	0.000	0.000	0.000	0.000
167	E	167	GLN	0	0.002	-0.010	14.380	-0.041	-0.041	0.000	0.000	0.000	0.000
168	E	168	PRO	0	0.031	0.023	18.209	0.033	0.033	0.000	0.000	0.000	0.000
169	E	169	TYR	0	-0.037	-0.038	15.932	-0.004	-0.004	0.000	0.000	0.000	0.000
170	E	170	LEU	0	-0.054	0.002	12.552	0.067	0.067	0.000	0.000	0.000	0.000
171	E	171	GLY	0	0.041	0.004	15.269	-0.029	-0.029	0.000	0.000	0.000	0.000
172	E	172	LYS	1	0.868	0.941	16.102	-0.187	-0.187	0.000	0.000	0.000	0.000
173	E	173	LEU	0	0.024	-0.002	14.166	-0.026	-0.026	0.000	0.000	0.000	0.000
174	E	174	GLU	-1	-0.833	-0.935	18.072	0.314	0.314	0.000	0.000	0.000	0.000
175	E	175	TRP	0	-0.036	-0.023	19.967	-0.024	-0.024	0.000	0.000	0.000	0.000
176	E	176	ILE	0	0.019	0.016	16.211	-0.014	-0.014	0.000	0.000	0.000	0.000
177	E	177	GLU	-1	-0.826	-0.893	20.466	0.339	0.339	0.000	0.000	0.000	0.000
178	E	178	GLU	-1	-0.826	-0.908	22.558	0.141	0.141	0.000	0.000	0.000	0.000
179	E	179	GLU	-1	-0.915	-0.964	22.184	0.146	0.146	0.000	0.000	0.000	0.000
180	E	180	LYS	1	0.769	0.859	19.752	-0.363	-0.363	0.000	0.000	0.000	0.000
181	E	181	ALA	0	0.015	0.026	24.272	-0.013	-0.013	0.000	0.000	0.000	0.000
182	E	182	LYS	1	0.850	0.920	27.606	-0.146	-0.146	0.000	0.000	0.000	0.000
183	E	183	LYS	1	0.905	0.961	23.492	-0.148	-0.148	0.000	0.000	0.000	0.000
184	E	184	GLN	0	-0.084	-0.034	26.984	-0.007	-0.007	0.000	0.000	0.000	0.000

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