FMO DATABASE

FMODB ID: L7L79

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	OptAll
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	-1795272.325032
FMO2-HF: Nuclear repulsion	1722839.564192
FMO2-HF: Total energy	-72432.760839
FMO2-MP2: Total energy	-72645.903416

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.
-35.261	-29.832	28.088	-14.439	-19.075	-0.108

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 : -0.047 / q_NPA : -0.036

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	0.815	0.902	2.486	2.950	5.807	0.807	-1.317	-2.346	0.007
4	E	4	ILE	0	0.028	0.020	5.638	0.200	0.200	0.000	0.000	0.000	0.000
5	E	5	LEU	0	-0.041	-0.019	8.509	-0.189	-0.189	0.000	0.000	0.000	0.000
6	E	6	GLU	-1	-0.771	-0.876	11.408	0.042	0.042	0.000	0.000	0.000	0.000
7	E	7	ILE	0	-0.046	-0.025	13.620	-0.080	-0.080	0.000	0.000	0.000	0.000
8	E	8	ALA	0	0.007	0.012	17.113	0.047	0.047	0.000	0.000	0.000	0.000
9	E	9	ASP	-1	-0.766	-0.845	20.845	-0.155	-0.155	0.000	0.000	0.000	0.000
10	E	10	VAL	0	-0.067	-0.049	22.890	0.014	0.014	0.000	0.000	0.000	0.000
11	E	11	VAL	0	-0.007	-0.006	25.005	-0.004	-0.004	0.000	0.000	0.000	0.000
12	E	12	LYS	1	0.801	0.899	27.486	0.048	0.048	0.000	0.000	0.000	0.000
13	E	13	VAL	0	0.032	0.021	30.568	0.006	0.006	0.000	0.000	0.000	0.000
14	E	14	PRO	0	0.024	0.005	32.066	-0.004	-0.004	0.000	0.000	0.000	0.000
15	E	15	PRO	0	0.032	0.012	35.300	0.004	0.004	0.000	0.000	0.000	0.000
16	E	16	GLU	-1	-0.927	-0.973	37.446	0.002	0.002	0.000	0.000	0.000	0.000
17	E	17	GLU	-1	-0.831	-0.903	33.183	0.039	0.039	0.000	0.000	0.000	0.000
18	E	18	PHE	0	-0.051	-0.022	35.909	0.003	0.003	0.000	0.000	0.000	0.000
19	E	19	GLY	0	-0.018	0.007	37.979	0.000	0.000	0.000	0.000	0.000	0.000
20	E	20	LYS	1	0.772	0.873	34.141	-0.034	-0.034	0.000	0.000	0.000	0.000
21	E	21	ASP	-1	-0.809	-0.905	30.832	0.050	0.050	0.000	0.000	0.000	0.000
22	E	22	LEU	0	0.034	0.038	30.824	0.002	0.002	0.000	0.000	0.000	0.000
23	E	23	LYS	1	0.833	0.896	24.129	-0.076	-0.076	0.000	0.000	0.000	0.000
24	E	24	GLU	-1	-0.848	-0.934	26.443	0.108	0.108	0.000	0.000	0.000	0.000
25	E	25	THR	0	-0.027	-0.021	27.681	0.002	0.002	0.000	0.000	0.000	0.000
26	E	26	VAL	0	-0.019	-0.016	25.087	-0.005	-0.005	0.000	0.000	0.000	0.000
27	E	27	LYS	1	0.843	0.912	20.965	-0.160	-0.160	0.000	0.000	0.000	0.000
28	E	28	LYS	1	0.812	0.895	23.337	-0.106	-0.106	0.000	0.000	0.000	0.000
29	E	29	ILE	0	0.034	0.015	24.794	-0.001	-0.001	0.000	0.000	0.000	0.000
30	E	30	LEU	0	-0.027	-0.018	20.898	-0.013	-0.013	0.000	0.000	0.000	0.000
31	E	31	MET	0	-0.008	0.008	20.118	-0.015	-0.015	0.000	0.000	0.000	0.000
32	E	32	GLU	-1	-0.903	-0.948	20.491	0.055	0.055	0.000	0.000	0.000	0.000
33	E	33	LYS	1	0.756	0.901	21.659	0.095	0.095	0.000	0.000	0.000	0.000
34	E	34	TYR	0	-0.048	-0.066	16.927	-0.054	-0.054	0.000	0.000	0.000	0.000
35	E	35	GLU	-1	-0.757	-0.867	16.054	0.192	0.192	0.000	0.000	0.000	0.000
36	E	36	GLY	0	0.007	0.015	14.899	-0.007	-0.007	0.000	0.000	0.000	0.000
37	E	37	ARG	1	0.832	0.918	15.102	0.109	0.109	0.000	0.000	0.000	0.000
38	E	38	LEU	0	-0.052	-0.017	9.541	0.035	0.035	0.000	0.000	0.000	0.000
39	E	39	ASP	-1	-0.843	-0.921	11.213	-0.668	-0.668	0.000	0.000	0.000	0.000
40	E	40	LYS	1	0.777	0.870	10.412	1.209	1.209	0.000	0.000	0.000	0.000
41	E	41	ASP	-1	-0.868	-0.931	9.977	-1.354	-1.354	0.000	0.000	0.000	0.000
42	E	42	VAL	0	0.000	0.000	9.035	-0.262	-0.262	0.000	0.000	0.000	0.000
43	E	43	GLY	0	0.011	0.016	7.260	-0.173	-0.173	0.000	0.000	0.000	0.000
44	E	44	PHE	0	-0.015	-0.035	7.557	0.176	0.176	0.000	0.000	0.000	0.000
45	E	45	VAL	0	0.023	0.010	9.216	0.087	0.087	0.000	0.000	0.000	0.000
46	E	46	LEU	0	-0.046	-0.028	8.323	0.089	0.089	0.000	0.000	0.000	0.000
47	E	47	SER	0	-0.034	-0.024	12.141	0.012	0.012	0.000	0.000	0.000	0.000
48	E	48	ILE	0	-0.032	-0.004	14.423	-0.047	-0.047	0.000	0.000	0.000	0.000
49	E	49	VAL	0	0.033	0.025	13.862	0.013	0.013	0.000	0.000	0.000	0.000
50	E	50	ASP	-1	-0.795	-0.894	17.033	0.114	0.114	0.000	0.000	0.000	0.000
51	E	51	VAL	0	0.010	0.012	19.477	-0.029	-0.029	0.000	0.000	0.000	0.000
52	E	52	LYS	1	0.735	0.848	16.690	-0.014	-0.014	0.000	0.000	0.000	0.000
53	E	53	ASP	-1	-0.887	-0.946	22.487	-0.043	-0.043	0.000	0.000	0.000	0.000
54	E	54	ILE	0	-0.034	-0.021	25.199	-0.004	-0.004	0.000	0.000	0.000	0.000
55	E	55	GLY	0	0.022	0.031	28.075	0.004	0.004	0.000	0.000	0.000	0.000
56	E	56	GLU	-1	-0.854	-0.931	30.610	-0.018	-0.018	0.000	0.000	0.000	0.000
57	E	57	GLY	0	-0.009	-0.020	33.424	-0.008	-0.008	0.000	0.000	0.000	0.000
58	E	58	LYS	1	0.870	0.953	30.263	0.087	0.087	0.000	0.000	0.000	0.000
59	E	59	VAL	0	0.033	0.019	35.690	0.001	0.001	0.000	0.000	0.000	0.000
60	E	60	VAL	0	-0.025	-0.010	36.929	-0.004	-0.004	0.000	0.000	0.000	0.000
61	E	61	HIS	0	0.025	0.006	39.585	0.005	0.005	0.000	0.000	0.000	0.000
62	E	62	GLY	0	-0.010	-0.014	41.372	-0.004	-0.004	0.000	0.000	0.000	0.000
63	E	63	ASP	-1	-0.790	-0.856	36.212	-0.043	-0.043	0.000	0.000	0.000	0.000
64	E	64	GLY	0	0.030	0.018	39.420	0.000	0.000	0.000	0.000	0.000	0.000
65	E	65	SER	0	-0.052	-0.036	34.432	0.005	0.005	0.000	0.000	0.000	0.000
66	E	66	ALA	0	0.011	0.026	34.777	-0.005	-0.005	0.000	0.000	0.000	0.000
67	E	67	TYR	0	-0.050	-0.062	30.874	-0.002	-0.002	0.000	0.000	0.000	0.000
68	E	68	HIS	0	0.032	0.001	29.626	-0.003	-0.003	0.000	0.000	0.000	0.000
69	E	69	PRO	0	-0.057	-0.025	27.560	-0.010	-0.010	0.000	0.000	0.000	0.000
70	E	70	VAL	0	0.002	0.003	22.885	0.014	0.014	0.000	0.000	0.000	0.000
71	E	71	VAL	0	0.006	0.000	19.927	-0.027	-0.027	0.000	0.000	0.000	0.000
72	E	72	PHE	0	-0.023	-0.014	16.317	0.029	0.029	0.000	0.000	0.000	0.000
73	E	73	GLU	-1	-0.810	-0.890	14.171	0.126	0.126	0.000	0.000	0.000	0.000
74	E	74	THR	0	-0.082	-0.061	12.160	0.026	0.026	0.000	0.000	0.000	0.000
75	E	75	LEU	0	0.027	0.025	8.581	-0.061	-0.061	0.000	0.000	0.000	0.000
76	E	76	VAL	0	0.003	-0.006	6.592	0.006	0.006	0.000	0.000	0.000	0.000
77	E	77	TYR	0	0.017	-0.001	2.642	-4.248	-3.961	4.033	-1.487	-2.833	0.012
78	E	78	ILE	0	0.006	-0.007	3.141	-0.737	0.652	0.051	-0.537	-0.903	0.000
79	E	79	PRO	0	-0.015	0.024	2.000	-8.346	-9.629	8.201	-3.523	-3.393	-0.034
80	E	80	GLU	-1	-0.822	-0.919	2.263	-11.078	-8.238	2.307	-1.757	-3.390	-0.023
81	E	81	MET	0	-0.026	-0.027	5.063	0.775	0.866	-0.001	-0.002	-0.088	0.000
82	E	82	TYR	0	-0.023	-0.021	7.718	-0.036	-0.036	0.000	0.000	0.000	0.000
83	E	83	GLU	-1	-0.769	-0.867	1.881	-18.100	-19.156	12.692	-5.788	-5.848	-0.070
84	E	84	LEU	0	-0.050	-0.028	5.636	0.359	0.359	0.000	0.000	0.000	0.000
85	E	85	ILE	0	-0.007	0.001	4.283	0.136	0.364	-0.001	-0.024	-0.203	0.000
86	E	86	GLU	-1	-0.791	-0.897	6.904	0.779	0.779	0.000	0.000	0.000	0.000
87	E	87	GLY	0	0.015	0.012	8.559	0.388	0.388	0.000	0.000	0.000	0.000
88	E	88	GLU	-1	-0.840	-0.895	10.877	0.571	0.571	0.000	0.000	0.000	0.000
89	E	89	VAL	0	-0.027	-0.016	14.200	0.003	0.003	0.000	0.000	0.000	0.000
90	E	90	VAL	0	-0.024	-0.017	15.291	-0.014	-0.014	0.000	0.000	0.000	0.000
91	E	91	ASP	-1	-0.862	-0.940	17.781	0.142	0.142	0.000	0.000	0.000	0.000
92	E	92	VAL	0	-0.045	-0.023	19.320	0.002	0.002	0.000	0.000	0.000	0.000
93	E	93	VAL	0	0.025	0.029	21.871	-0.013	-0.013	0.000	0.000	0.000	0.000
94	E	94	GLU	-1	-0.921	-0.974	23.899	0.023	0.023	0.000	0.000	0.000	0.000
95	E	95	PHE	0	-0.024	-0.008	20.202	-0.012	-0.012	0.000	0.000	0.000	0.000
96	E	96	GLY	0	-0.033	-0.032	19.927	-0.029	-0.029	0.000	0.000	0.000	0.000
97	E	97	SER	0	0.024	0.027	17.033	0.011	0.011	0.000	0.000	0.000	0.000
98	E	98	PHE	0	-0.014	-0.015	15.249	-0.039	-0.039	0.000	0.000	0.000	0.000
99	E	99	VAL	0	0.001	-0.006	10.827	0.015	0.015	0.000	0.000	0.000	0.000
100	E	100	ARG	1	0.908	0.959	11.009	-0.682	-0.682	0.000	0.000	0.000	0.000
101	E	101	LEU	0	-0.016	-0.016	5.811	-0.055	-0.055	0.000	0.000	0.000	0.000
102	E	102	GLY	0	0.063	0.027	6.808	1.033	1.033	0.000	0.000	0.000	0.000
103	E	103	PRO	0	-0.066	-0.001	7.589	-0.342	-0.342	0.000	0.000	0.000	0.000
104	E	104	LEU	0	-0.061	-0.035	7.928	-0.354	-0.354	0.000	0.000	0.000	0.000
105	E	105	ASP	-1	-0.793	-0.904	9.555	0.965	0.965	0.000	0.000	0.000	0.000
106	E	106	GLY	0	-0.058	-0.027	10.400	-0.173	-0.173	0.000	0.000	0.000	0.000
107	E	107	LEU	0	-0.072	-0.035	11.158	0.047	0.047	0.000	0.000	0.000	0.000
108	E	108	ILE	0	0.001	0.017	13.873	-0.097	-0.097	0.000	0.000	0.000	0.000
109	E	109	HIS	0	0.034	0.007	15.680	0.020	0.020	0.000	0.000	0.000	0.000
110	E	110	VAL	0	0.073	0.023	19.038	0.000	0.000	0.000	0.000	0.000	0.000
111	E	111	SER	0	-0.008	0.000	22.037	0.010	0.010	0.000	0.000	0.000	0.000
112	E	112	GLN	0	-0.040	-0.024	17.477	-0.013	-0.013	0.000	0.000	0.000	0.000
113	E	113	ILE	0	0.043	0.029	17.933	-0.001	-0.001	0.000	0.000	0.000	0.000
114	E	114	MET	0	-0.015	-0.009	19.412	0.023	0.023	0.000	0.000	0.000	0.000
115	E	115	ASP	-1	-0.893	-0.938	22.033	-0.051	-0.051	0.000	0.000	0.000	0.000
116	E	116	ASP	-1	-0.711	-0.822	24.808	0.061	0.061	0.000	0.000	0.000	0.000
117	E	117	TYR	0	-0.017	0.008	27.256	-0.012	-0.012	0.000	0.000	0.000	0.000
118	E	118	VAL	0	0.000	-0.006	24.528	0.007	0.007	0.000	0.000	0.000	0.000
119	E	119	SER	0	-0.039	-0.027	27.870	-0.014	-0.014	0.000	0.000	0.000	0.000
120	E	120	TYR	0	-0.026	-0.020	26.273	0.000	0.000	0.000	0.000	0.000	0.000
121	E	121	ASP	-1	-0.814	-0.900	28.083	0.085	0.085	0.000	0.000	0.000	0.000
122	E	122	PRO	0	0.002	-0.016	29.633	0.011	0.011	0.000	0.000	0.000	0.000
123	E	123	LYS	1	0.875	0.943	31.059	-0.071	-0.071	0.000	0.000	0.000	0.000
124	E	124	ARG	1	0.741	0.838	27.446	-0.167	-0.167	0.000	0.000	0.000	0.000
125	E	125	GLU	-1	-0.843	-0.897	26.396	0.162	0.162	0.000	0.000	0.000	0.000
126	E	126	ALA	0	-0.003	-0.005	24.739	0.021	0.021	0.000	0.000	0.000	0.000
127	E	127	ILE	0	-0.045	-0.019	22.549	-0.022	-0.022	0.000	0.000	0.000	0.000
128	E	128	ILE	0	0.001	-0.012	25.221	0.016	0.016	0.000	0.000	0.000	0.000
129	E	129	GLY	0	0.012	0.000	27.535	-0.014	-0.014	0.000	0.000	0.000	0.000
130	E	130	LYS	1	0.773	0.876	28.473	-0.029	-0.029	0.000	0.000	0.000	0.000
131	E	131	GLU	-1	-0.897	-0.961	31.417	0.031	0.031	0.000	0.000	0.000	0.000
132	E	132	THR	0	-0.098	-0.083	27.899	0.007	0.007	0.000	0.000	0.000	0.000
133	E	133	GLY	0	-0.003	0.009	30.154	0.009	0.009	0.000	0.000	0.000	0.000
134	E	134	LYS	1	0.830	0.920	22.885	-0.115	-0.115	0.000	0.000	0.000	0.000
135	E	135	VAL	0	-0.009	-0.009	25.464	-0.013	-0.013	0.000	0.000	0.000	0.000
136	E	136	LEU	0	-0.051	-0.024	17.926	0.017	0.017	0.000	0.000	0.000	0.000
137	E	137	GLU	-1	-0.819	-0.885	21.924	0.184	0.184	0.000	0.000	0.000	0.000
138	E	138	ILE	0	0.010	0.003	20.677	0.038	0.038	0.000	0.000	0.000	0.000
139	E	139	GLY	0	0.004	0.006	19.699	-0.015	-0.015	0.000	0.000	0.000	0.000
140	E	140	ASP	-1	-0.774	-0.862	18.950	0.326	0.326	0.000	0.000	0.000	0.000
141	E	141	TYR	0	-0.042	-0.023	15.359	0.078	0.078	0.000	0.000	0.000	0.000
142	E	142	VAL	0	-0.022	-0.016	12.562	-0.080	-0.080	0.000	0.000	0.000	0.000
143	E	143	ARG	1	0.809	0.901	11.259	-0.469	-0.469	0.000	0.000	0.000	0.000
144	E	144	ALA	0	0.008	-0.002	10.497	-0.109	-0.109	0.000	0.000	0.000	0.000
145	E	145	ARG	1	0.848	0.919	9.068	0.443	0.443	0.000	0.000	0.000	0.000
146	E	146	ILE	0	0.018	0.015	4.377	0.211	0.287	-0.001	-0.004	-0.071	0.000
147	E	147	VAL	0	-0.036	-0.032	8.677	-0.142	-0.142	0.000	0.000	0.000	0.000
148	E	148	ALA	0	0.001	0.003	11.443	0.041	0.041	0.000	0.000	0.000	0.000
149	E	149	ILE	0	0.025	0.023	6.516	0.165	0.165	0.000	0.000	0.000	0.000
150	E	150	SER	0	-0.021	-0.013	10.580	0.020	0.020	0.000	0.000	0.000	0.000
151	E	151	LEU	0	0.061	0.028	7.346	0.196	0.196	0.000	0.000	0.000	0.000
152	E	152	LYS	1	0.780	0.889	11.786	0.428	0.428	0.000	0.000	0.000	0.000
153	E	153	ALA	0	0.117	0.072	15.132	0.053	0.053	0.000	0.000	0.000	0.000
154	E	154	GLU	-1	-0.769	-0.891	16.316	-0.066	-0.066	0.000	0.000	0.000	0.000
155	E	155	ARG	1	0.920	0.954	19.208	0.206	0.206	0.000	0.000	0.000	0.000
156	E	156	LYS	1	0.766	0.885	18.611	0.165	0.165	0.000	0.000	0.000	0.000
157	E	157	ARG	1	0.888	0.939	15.025	-0.079	-0.079	0.000	0.000	0.000	0.000
158	E	158	GLY	0	0.028	0.025	16.472	0.010	0.010	0.000	0.000	0.000	0.000
159	E	159	SER	0	0.018	0.008	12.366	-0.078	-0.078	0.000	0.000	0.000	0.000
160	E	160	LYS	1	0.904	0.959	13.316	0.090	0.090	0.000	0.000	0.000	0.000
161	E	161	ILE	0	0.074	0.038	7.064	-0.184	-0.184	0.000	0.000	0.000	0.000
162	E	162	ALA	0	-0.007	0.002	10.623	0.161	0.161	0.000	0.000	0.000	0.000
163	E	163	LEU	0	0.027	0.015	8.523	-0.192	-0.192	0.000	0.000	0.000	0.000
164	E	164	THR	0	-0.024	-0.013	12.088	0.056	0.056	0.000	0.000	0.000	0.000
165	E	165	MET	0	0.038	0.023	13.357	0.029	0.029	0.000	0.000	0.000	0.000
166	E	166	ARG	1	0.794	0.907	15.949	0.095	0.095	0.000	0.000	0.000	0.000
167	E	167	GLN	0	-0.001	-0.012	14.433	-0.058	-0.058	0.000	0.000	0.000	0.000
168	E	168	PRO	0	0.028	0.018	18.159	0.036	0.036	0.000	0.000	0.000	0.000
169	E	169	TYR	0	-0.032	-0.033	15.860	-0.010	-0.010	0.000	0.000	0.000	0.000
170	E	170	LEU	0	-0.053	0.002	12.446	0.062	0.062	0.000	0.000	0.000	0.000
171	E	171	GLY	0	0.046	0.000	15.440	-0.027	-0.027	0.000	0.000	0.000	0.000
172	E	172	LYS	1	0.893	0.944	16.185	-0.203	-0.203	0.000	0.000	0.000	0.000
173	E	173	LEU	0	0.016	0.005	14.496	-0.040	-0.040	0.000	0.000	0.000	0.000
174	E	174	GLU	-1	-0.842	-0.939	18.401	0.318	0.318	0.000	0.000	0.000	0.000
175	E	175	TRP	0	-0.033	-0.016	19.871	-0.029	-0.029	0.000	0.000	0.000	0.000
176	E	176	ILE	0	0.010	0.015	16.283	-0.019	-0.019	0.000	0.000	0.000	0.000
177	E	177	GLU	-1	-0.817	-0.889	20.558	0.319	0.319	0.000	0.000	0.000	0.000
178	E	178	GLU	-1	-0.809	-0.894	22.653	0.133	0.133	0.000	0.000	0.000	0.000
179	E	179	GLU	-1	-0.900	-0.947	22.453	0.122	0.122	0.000	0.000	0.000	0.000
180	E	180	LYS	1	0.751	0.849	19.883	-0.341	-0.341	0.000	0.000	0.000	0.000
181	E	181	ALA	0	-0.009	0.004	24.305	-0.013	-0.013	0.000	0.000	0.000	0.000
182	E	182	LYS	1	0.833	0.914	27.645	-0.141	-0.141	0.000	0.000	0.000	0.000
183	E	183	LYS	1	0.917	0.966	23.353	-0.116	-0.116	0.000	0.000	0.000	0.000
184	E	184	GLN	0	-0.078	-0.031	27.244	-0.011	-0.011	0.000	0.000	0.000	0.000

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