FMO DATABASE

FMODB ID: Q1J9Y

Calculation Name: 2I5H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I5H

Chain ID: A

ChEMBL ID:

UniProt ID: O28741

Base Structure: X-ray

Registration Date: 2023-06-19

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2023122.759896
FMO2-HF: Nuclear repulsion	1948887.255482
FMO2-HF: Total energy	-74235.504414
FMO2-MP2: Total energy	-74454.718824

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:16:GLU)

Summations of interaction energy for fragment #1(A:16: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.
-316.961	-315.552	39.962	-18.773	-22.598	0.202

Interaction energy analysis for fragmet #1(A:16:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.807 / q_NPA : -0.903

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	18	TYR	0	0.021	0.003	3.251	-9.115	-7.153	0.004	-0.870	-1.096	0.001
4	A	19	ALA	0	-0.023	-0.006	3.204	11.945	13.188	0.078	-0.601	-0.720	-0.005
5	A	20	TYR	0	0.040	0.020	5.145	-6.504	-6.435	-0.001	-0.001	-0.067	0.000
6	A	21	VAL	0	-0.047	-0.021	8.778	1.353	1.353	0.000	0.000	0.000	0.000
7	A	22	LEU	0	-0.006	0.001	9.883	-0.627	-0.627	0.000	0.000	0.000	0.000
8	A	23	ASP	-1	-0.793	-0.887	13.061	15.442	15.442	0.000	0.000	0.000	0.000
9	A	24	PHE	0	0.012	0.007	14.628	0.860	0.860	0.000	0.000	0.000	0.000
10	A	25	MET	0	0.011	0.015	16.293	-1.067	-1.067	0.000	0.000	0.000	0.000
11	A	26	PRO	0	0.017	0.010	19.375	0.016	0.016	0.000	0.000	0.000	0.000
12	A	27	TYR	0	0.007	-0.012	21.581	-0.151	-0.151	0.000	0.000	0.000	0.000
13	A	28	GLY	0	-0.025	-0.006	19.320	-0.247	-0.247	0.000	0.000	0.000	0.000
14	A	29	HIS	0	-0.010	-0.036	16.163	-0.833	-0.833	0.000	0.000	0.000	0.000
15	A	30	PRO	0	0.028	0.013	21.113	-0.436	-0.436	0.000	0.000	0.000	0.000
16	A	31	ASP	-1	-0.896	-0.944	24.005	11.483	11.483	0.000	0.000	0.000	0.000
17	A	32	ASP	-1	-0.878	-0.914	23.117	12.217	12.217	0.000	0.000	0.000	0.000
18	A	33	LYS	1	0.987	0.976	24.855	-10.826	-10.826	0.000	0.000	0.000	0.000
19	A	34	ARG	1	0.807	0.901	20.854	-13.273	-13.273	0.000	0.000	0.000	0.000
20	A	35	PRO	0	0.044	0.013	27.911	0.070	0.070	0.000	0.000	0.000	0.000
21	A	36	ILE	0	0.094	0.030	27.853	0.327	0.327	0.000	0.000	0.000	0.000
22	A	37	HIS	0	0.021	0.019	26.998	0.400	0.400	0.000	0.000	0.000	0.000
23	A	38	ARG	1	0.907	0.947	24.944	-10.858	-10.858	0.000	0.000	0.000	0.000
24	A	39	ARG	1	0.828	0.944	22.921	-10.791	-10.791	0.000	0.000	0.000	0.000
25	A	40	GLU	-1	-0.851	-0.913	17.385	15.162	15.162	0.000	0.000	0.000	0.000
26	A	41	PRO	0	0.016	0.017	18.456	0.204	0.204	0.000	0.000	0.000	0.000
27	A	42	LEU	0	-0.037	-0.025	14.973	0.676	0.676	0.000	0.000	0.000	0.000
28	A	43	ALA	0	0.038	0.023	12.324	-0.630	-0.630	0.000	0.000	0.000	0.000
29	A	44	GLN	0	-0.025	-0.004	10.733	1.153	1.153	0.000	0.000	0.000	0.000
30	A	45	VAL	0	-0.001	-0.013	5.962	-0.711	-0.711	0.000	0.000	0.000	0.000
31	A	46	VAL	0	0.029	0.012	5.941	1.211	1.211	0.000	0.000	0.000	0.000
32	A	47	GLY	0	-0.036	-0.020	2.479	-5.560	-5.330	3.678	-2.506	-1.402	0.016
33	A	48	GLU	-1	-0.776	-0.875	3.461	41.060	40.404	0.219	1.500	-1.063	0.003
34	A	49	ARG	1	0.909	0.972	2.095	-68.695	-67.735	5.630	-2.670	-3.920	0.042
35	A	50	ASN	0	-0.019	-0.014	2.251	-30.511	-28.423	4.399	-2.444	-4.043	0.047
36	A	51	PHE	0	0.037	0.016	3.066	-12.128	-11.478	0.604	-0.028	-1.226	0.004
37	A	52	THR	0	-0.094	-0.065	1.664	-47.764	-53.715	23.372	-10.421	-7.000	0.091
38	A	53	LEU	0	0.010	0.021	3.755	-2.708	-2.285	0.010	-0.137	-0.296	0.003
39	A	54	LEU	0	-0.021	-0.015	3.268	-2.680	-2.238	0.035	-0.088	-0.389	0.000
40	A	55	GLU	-1	-0.717	-0.806	7.058	17.721	17.721	0.000	0.000	0.000	0.000
41	A	56	VAL	0	-0.022	-0.026	7.618	0.215	0.215	0.000	0.000	0.000	0.000
42	A	57	SER	0	0.048	0.030	10.840	-0.669	-0.669	0.000	0.000	0.000	0.000
43	A	58	ILE	0	-0.022	-0.003	12.694	1.024	1.024	0.000	0.000	0.000	0.000
44	A	59	ARG	1	0.806	0.893	15.196	-16.351	-16.351	0.000	0.000	0.000	0.000
45	A	60	LYS	1	0.985	0.968	17.529	-12.048	-12.048	0.000	0.000	0.000	0.000
46	A	61	GLY	0	0.027	0.013	21.103	0.092	0.092	0.000	0.000	0.000	0.000
47	A	62	LYS	1	0.881	0.963	17.308	-14.950	-14.950	0.000	0.000	0.000	0.000
48	A	63	GLN	0	-0.025	-0.023	19.611	-0.190	-0.190	0.000	0.000	0.000	0.000
49	A	64	PRO	0	-0.018	-0.011	14.409	-0.091	-0.091	0.000	0.000	0.000	0.000
50	A	65	LEU	0	0.004	0.010	16.336	-0.651	-0.651	0.000	0.000	0.000	0.000
51	A	66	VAL	0	0.030	0.005	15.180	1.364	1.364	0.000	0.000	0.000	0.000
52	A	67	MET	0	-0.029	-0.017	13.440	-0.066	-0.066	0.000	0.000	0.000	0.000
53	A	68	ASP	-1	-0.830	-0.888	13.172	19.052	19.052	0.000	0.000	0.000	0.000
54	A	69	ARG	1	0.793	0.871	8.164	-29.263	-29.263	0.000	0.000	0.000	0.000
55	A	70	VAL	0	-0.025	-0.026	7.702	-2.116	-2.116	0.000	0.000	0.000	0.000
56	A	71	TYR	0	0.030	0.025	6.903	3.075	3.075	0.000	0.000	0.000	0.000
57	A	72	ILE	0	-0.057	-0.044	2.390	-2.418	-2.469	1.934	-0.507	-1.376	0.000
58	A	73	GLY	0	0.080	0.040	5.667	0.568	0.568	0.000	0.000	0.000	0.000
59	A	74	LYS	1	0.881	0.924	5.925	-27.428	-27.428	0.000	0.000	0.000	0.000
60	A	75	GLY	0	0.046	0.045	9.314	-1.392	-1.392	0.000	0.000	0.000	0.000
61	A	76	GLU	-1	-0.848	-0.922	12.236	15.178	15.178	0.000	0.000	0.000	0.000
62	A	77	ARG	1	0.813	0.914	7.441	-23.119	-23.119	0.000	0.000	0.000	0.000
63	A	78	ASP	-1	-0.833	-0.906	12.743	16.236	16.236	0.000	0.000	0.000	0.000
64	A	79	VAL	0	-0.021	-0.015	12.703	-0.947	-0.947	0.000	0.000	0.000	0.000
65	A	80	VAL	0	0.046	0.024	8.738	-0.731	-0.731	0.000	0.000	0.000	0.000
66	A	81	TYR	0	-0.027	-0.015	11.801	-0.683	-0.683	0.000	0.000	0.000	0.000
67	A	82	LYS	1	0.909	0.942	11.533	-16.221	-16.221	0.000	0.000	0.000	0.000
68	A	83	ILE	0	0.025	0.020	5.127	-0.100	-0.100	0.000	0.000	0.000	0.000
69	A	84	LYS	1	0.765	0.869	9.253	-17.630	-17.630	0.000	0.000	0.000	0.000
70	A	85	ARG	1	0.872	0.922	10.548	-19.189	-19.189	0.000	0.000	0.000	0.000
71	A	86	ARG	1	0.979	0.992	6.533	-38.198	-38.198	0.000	0.000	0.000	0.000
72	A	87	LEU	0	-0.062	-0.024	8.538	-2.536	-2.536	0.000	0.000	0.000	0.000
73	A	88	ARG	1	0.807	0.868	10.014	-15.491	-15.491	0.000	0.000	0.000	0.000
74	A	89	TYR	0	0.095	0.017	12.738	-0.757	-0.757	0.000	0.000	0.000	0.000
75	A	90	GLU	-1	-0.882	-0.956	13.697	16.048	16.048	0.000	0.000	0.000	0.000
76	A	91	ASP	-1	-0.763	-0.845	13.704	18.376	18.376	0.000	0.000	0.000	0.000
77	A	92	LEU	0	-0.033	0.003	10.821	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	93	THR	0	0.012	-0.023	14.805	-1.119	-1.119	0.000	0.000	0.000	0.000
79	A	94	PRO	0	0.031	-0.005	17.508	0.628	0.628	0.000	0.000	0.000	0.000
80	A	95	ALA	0	0.046	0.034	18.980	0.144	0.144	0.000	0.000	0.000	0.000
81	A	96	ALA	0	0.050	0.024	13.682	0.514	0.514	0.000	0.000	0.000	0.000
82	A	97	LYS	1	0.745	0.870	14.924	-16.178	-16.178	0.000	0.000	0.000	0.000
83	A	98	THR	0	-0.045	-0.028	16.474	0.063	0.063	0.000	0.000	0.000	0.000
84	A	99	GLU	-1	-0.868	-0.938	15.785	17.288	17.288	0.000	0.000	0.000	0.000
85	A	100	LEU	0	-0.056	-0.010	9.613	0.980	0.980	0.000	0.000	0.000	0.000
86	A	101	PRO	0	-0.027	-0.027	12.733	1.574	1.574	0.000	0.000	0.000	0.000
87	A	102	TYR	0	0.037	0.021	14.905	0.176	0.176	0.000	0.000	0.000	0.000
88	A	103	VAL	0	0.048	0.016	10.379	0.396	0.396	0.000	0.000	0.000	0.000
89	A	104	ILE	0	-0.044	-0.022	9.044	1.492	1.492	0.000	0.000	0.000	0.000
90	A	105	GLU	-1	-0.875	-0.933	11.141	18.006	18.006	0.000	0.000	0.000	0.000
91	A	106	HIS	0	0.017	0.010	12.856	-0.724	-0.724	0.000	0.000	0.000	0.000
92	A	107	ILE	0	0.005	0.006	7.129	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	108	ILE	0	-0.042	-0.016	10.532	-0.256	-0.256	0.000	0.000	0.000	0.000
94	A	109	LYS	1	0.824	0.900	12.111	-18.384	-18.384	0.000	0.000	0.000	0.000
95	A	110	GLN	0	-0.082	-0.023	11.637	-2.261	-2.261	0.000	0.000	0.000	0.000
96	A	111	ASP	-1	-0.877	-0.959	10.621	27.657	27.657	0.000	0.000	0.000	0.000
97	A	112	GLU	-1	-0.773	-0.880	12.897	16.495	16.495	0.000	0.000	0.000	0.000
98	A	113	LYS	1	0.906	0.960	15.894	-15.720	-15.720	0.000	0.000	0.000	0.000
99	A	114	LYS	1	0.880	0.936	11.634	-23.002	-23.002	0.000	0.000	0.000	0.000
100	A	115	TYR	0	0.027	0.009	8.552	-0.070	-0.070	0.000	0.000	0.000	0.000
101	A	116	VAL	0	-0.052	-0.026	15.115	-1.032	-1.032	0.000	0.000	0.000	0.000
102	A	117	ASP	-1	-0.848	-0.926	16.851	16.935	16.935	0.000	0.000	0.000	0.000
103	A	118	PHE	0	-0.058	-0.019	15.930	-0.396	-0.396	0.000	0.000	0.000	0.000
104	A	119	PHE	0	-0.005	0.000	17.993	-0.895	-0.895	0.000	0.000	0.000	0.000
105	A	120	ASN	0	-0.021	-0.017	21.245	-0.448	-0.448	0.000	0.000	0.000	0.000
106	A	121	LYS	1	0.856	0.913	21.265	-13.876	-13.876	0.000	0.000	0.000	0.000
107	A	122	ALA	0	0.027	0.019	21.376	-0.689	-0.689	0.000	0.000	0.000	0.000
108	A	123	ASP	-1	-0.740	-0.827	20.810	15.363	15.363	0.000	0.000	0.000	0.000
109	A	124	SER	0	-0.035	-0.023	21.317	-0.719	-0.719	0.000	0.000	0.000	0.000
110	A	125	ILE	0	-0.006	-0.008	23.497	0.048	0.048	0.000	0.000	0.000	0.000
111	A	126	THR	0	-0.036	-0.011	22.631	0.248	0.248	0.000	0.000	0.000	0.000
112	A	127	THR	0	0.017	-0.007	25.134	-0.551	-0.551	0.000	0.000	0.000	0.000
113	A	128	ARG	1	0.864	0.949	28.555	-9.724	-9.724	0.000	0.000	0.000	0.000
114	A	129	MET	0	0.011	0.010	23.291	-0.293	-0.293	0.000	0.000	0.000	0.000
115	A	130	HIS	0	0.030	-0.019	24.462	-0.217	-0.217	0.000	0.000	0.000	0.000
116	A	131	GLN	0	0.045	0.030	19.777	0.368	0.368	0.000	0.000	0.000	0.000
117	A	132	LEU	0	0.016	0.015	20.495	0.472	0.472	0.000	0.000	0.000	0.000
118	A	133	GLU	-1	-0.776	-0.890	22.212	11.835	11.835	0.000	0.000	0.000	0.000
119	A	134	LEU	0	-0.073	-0.024	18.151	0.007	0.007	0.000	0.000	0.000	0.000
120	A	135	LEU	0	-0.010	0.005	17.091	0.858	0.858	0.000	0.000	0.000	0.000
121	A	136	PRO	0	0.004	-0.005	18.155	-0.921	-0.921	0.000	0.000	0.000	0.000
122	A	137	GLY	0	0.008	0.007	21.056	0.105	0.105	0.000	0.000	0.000	0.000
123	A	138	VAL	0	-0.026	-0.009	22.656	-0.520	-0.520	0.000	0.000	0.000	0.000
124	A	139	GLY	0	0.059	0.034	24.980	0.108	0.108	0.000	0.000	0.000	0.000
125	A	140	LYS	1	0.856	0.891	27.812	-11.151	-11.151	0.000	0.000	0.000	0.000
126	A	141	LYS	1	0.989	0.991	30.380	-9.595	-9.595	0.000	0.000	0.000	0.000
127	A	142	MET	0	0.017	0.021	26.797	-0.151	-0.151	0.000	0.000	0.000	0.000
128	A	143	MET	0	0.014	0.031	26.380	0.152	0.152	0.000	0.000	0.000	0.000
129	A	144	TRP	0	0.037	0.009	27.664	0.088	0.088	0.000	0.000	0.000	0.000
130	A	145	ALA	0	-0.004	0.012	30.409	-0.171	-0.171	0.000	0.000	0.000	0.000
131	A	146	ILE	0	-0.002	-0.005	24.271	-0.042	-0.042	0.000	0.000	0.000	0.000
132	A	147	ILE	0	-0.027	-0.019	27.445	0.039	0.039	0.000	0.000	0.000	0.000
133	A	148	GLU	-1	-0.815	-0.904	29.365	9.299	9.299	0.000	0.000	0.000	0.000
134	A	149	GLU	-1	-0.824	-0.893	30.212	9.830	9.830	0.000	0.000	0.000	0.000
135	A	150	ARG	1	0.783	0.883	24.326	-13.248	-13.248	0.000	0.000	0.000	0.000
136	A	151	LYS	1	0.788	0.885	29.178	-9.588	-9.588	0.000	0.000	0.000	0.000
137	A	152	LYS	1	0.853	0.927	32.310	-9.405	-9.405	0.000	0.000	0.000	0.000
138	A	153	ARG	1	0.911	0.933	28.793	-10.975	-10.975	0.000	0.000	0.000	0.000
139	A	154	PRO	0	0.018	0.023	25.803	0.226	0.226	0.000	0.000	0.000	0.000
140	A	155	PHE	0	-0.028	-0.021	23.807	-0.101	-0.101	0.000	0.000	0.000	0.000
141	A	156	GLU	-1	-0.826	-0.936	23.975	14.002	14.002	0.000	0.000	0.000	0.000
142	A	157	SER	0	-0.004	0.006	21.623	0.135	0.135	0.000	0.000	0.000	0.000
143	A	158	PHE	0	0.020	-0.012	15.883	-0.295	-0.295	0.000	0.000	0.000	0.000
144	A	159	GLU	-1	-0.773	-0.855	22.103	11.847	11.847	0.000	0.000	0.000	0.000
145	A	160	ASP	-1	-0.724	-0.849	25.305	11.116	11.116	0.000	0.000	0.000	0.000
146	A	161	ILE	0	-0.016	-0.012	21.889	-0.417	-0.417	0.000	0.000	0.000	0.000
147	A	162	ALA	0	-0.020	-0.020	25.598	-0.334	-0.334	0.000	0.000	0.000	0.000
148	A	163	GLN	0	-0.037	-0.005	27.211	-0.674	-0.674	0.000	0.000	0.000	0.000
149	A	164	ARG	1	0.710	0.863	28.629	-11.641	-11.641	0.000	0.000	0.000	0.000
150	A	165	VAL	0	-0.015	-0.010	27.365	-0.384	-0.384	0.000	0.000	0.000	0.000
151	A	166	LYS	1	0.900	0.938	29.847	-9.531	-9.531	0.000	0.000	0.000	0.000
152	A	167	GLY	0	-0.008	-0.005	31.566	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	168	ILE	0	-0.035	-0.012	24.442	0.140	0.140	0.000	0.000	0.000	0.000
154	A	169	GLN	0	-0.009	-0.002	23.268	0.004	0.004	0.000	0.000	0.000	0.000
155	A	170	ARG	1	0.830	0.865	22.204	-13.563	-13.563	0.000	0.000	0.000	0.000
156	A	171	PRO	0	0.037	0.023	20.269	0.444	0.444	0.000	0.000	0.000	0.000
157	A	172	GLU	-1	-0.718	-0.853	17.333	16.448	16.448	0.000	0.000	0.000	0.000
158	A	173	LYS	1	0.993	1.005	16.817	-14.134	-14.134	0.000	0.000	0.000	0.000
159	A	174	LEU	0	-0.039	0.004	18.213	0.438	0.438	0.000	0.000	0.000	0.000
160	A	175	ILE	0	0.023	0.015	13.159	0.433	0.433	0.000	0.000	0.000	0.000
161	A	176	VAL	0	0.028	0.014	13.333	1.430	1.430	0.000	0.000	0.000	0.000
162	A	177	SER	0	-0.065	-0.052	13.988	0.498	0.498	0.000	0.000	0.000	0.000
163	A	178	ARG	1	0.797	0.885	13.900	-20.317	-20.317	0.000	0.000	0.000	0.000
164	A	179	ILE	0	0.022	0.022	8.631	0.034	0.034	0.000	0.000	0.000	0.000
165	A	180	ILE	0	0.020	0.004	11.023	0.848	0.848	0.000	0.000	0.000	0.000
166	A	181	TYR	0	-0.026	-0.007	12.883	-0.350	-0.350	0.000	0.000	0.000	0.000
167	A	182	GLU	-1	-0.741	-0.842	11.035	25.787	25.787	0.000	0.000	0.000	0.000
168	A	183	ILE	0	-0.031	-0.006	7.947	-0.512	-0.512	0.000	0.000	0.000	0.000
169	A	184	LYS	1	0.864	0.942	10.772	-19.261	-19.261	0.000	0.000	0.000	0.000
170	A	185	ASN	0	-0.068	-0.025	14.163	-2.152	-2.152	0.000	0.000	0.000	0.000
171	A	186	PRO	0	0.071	0.033	12.158	0.287	0.287	0.000	0.000	0.000	0.000
172	A	187	GLN	0	0.042	0.025	13.607	0.893	0.893	0.000	0.000	0.000	0.000
173	A	188	THR	0	-0.026	0.000	14.735	-1.046	-1.046	0.000	0.000	0.000	0.000
174	A	189	LYS	1	0.966	0.984	16.347	-13.947	-13.947	0.000	0.000	0.000	0.000
175	A	190	TYR	0	-0.004	-0.012	16.370	-0.064	-0.064	0.000	0.000	0.000	0.000
176	A	191	LYS	1	0.805	0.895	10.689	-23.513	-23.513	0.000	0.000	0.000	0.000
177	A	192	LEU	0	-0.001	-0.011	12.066	0.600	0.600	0.000	0.000	0.000	0.000
178	A	193	PHE	0	0.001	-0.013	9.407	-0.135	-0.135	0.000	0.000	0.000	0.000
179	A	194	THR	0	-0.015	-0.013	6.353	3.674	3.674	0.000	0.000	0.000	0.000
180	A	195	ALA	0	-0.037	-0.004	6.756	4.159	4.159	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:GLU)