FMO DATABASE

FMODB ID: LNK99

Calculation Name: 1HJP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HJP

Chain ID: A

ChEMBL ID:

UniProt ID: P0A809

Base Structure: X-ray

Registration Date: 2023-09-24

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1819771.215722
FMO2-HF: Nuclear repulsion	1747954.050085
FMO2-HF: Total energy	-71817.165637
FMO2-MP2: Total energy	-72026.155803

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-1.766	1.558	1.336	-1.477	-3.183	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.004

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	3	GLY	0	0.019	0.032	3.748	0.050	1.244	0.000	-0.418	-0.776	0.002
4	A	4	ARG	1	0.908	0.955	5.642	1.000	1.000	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.018	0.034	7.660	-0.135	-0.135	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.835	0.882	10.482	0.263	0.263	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.021	0.018	13.800	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.033	0.026	15.915	0.008	0.008	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.000	0.004	18.215	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.009	0.006	18.647	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.873	-0.931	20.391	-0.050	-0.050	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.802	0.895	20.882	0.081	0.081	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.045	-0.027	22.234	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.006	0.020	22.129	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.010	-0.021	19.079	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.020	-0.005	16.649	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.010	-0.010	16.977	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.017	0.022	15.603	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.017	-0.019	14.034	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.915	-0.956	13.797	-0.166	-0.166	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.045	-0.031	10.603	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.035	-0.016	12.667	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.019	0.003	14.030	0.027	0.027	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.018	0.000	9.580	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.054	0.029	12.710	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.017	-0.017	6.430	-0.084	-0.084	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.832	-0.907	11.890	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.078	-0.043	11.702	0.025	0.025	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.031	-0.013	13.063	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.028	-0.013	13.996	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.009	-0.001	15.530	0.009	0.009	0.000	0.000	0.000	0.000
32	A	32	MET	0	0.006	0.000	18.770	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.059	-0.045	21.840	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.055	-0.022	17.919	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.004	-0.005	19.797	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.022	-0.016	21.299	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.906	-0.951	22.337	-0.083	-0.083	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.057	-0.012	18.114	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.018	21.377	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.840	-0.917	24.007	-0.083	-0.083	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.020	-0.017	23.886	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.004	0.000	23.482	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.039	-0.015	23.747	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.881	-0.925	18.468	-0.197	-0.197	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.016	0.012	18.080	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.040	-0.038	14.389	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.042	0.031	12.076	0.024	0.024	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.032	-0.024	10.441	-0.110	-0.110	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.019	-0.022	6.371	0.039	0.039	0.000	0.000	0.000	0.000
50	A	50	HIS	0	0.000	0.001	5.805	-0.451	-0.451	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.018	0.012	2.762	-2.418	-0.391	1.337	-1.056	-2.308	0.003
52	A	52	VAL	0	-0.057	-0.037	5.079	-0.465	-0.362	-0.001	-0.003	-0.099	0.000
53	A	53	VAL	0	0.025	0.017	5.464	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.759	0.839	8.213	-0.300	-0.300	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.932	-0.959	10.955	0.187	0.187	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.793	-0.857	13.556	0.147	0.147	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.006	0.000	12.275	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.013	-0.014	5.706	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.014	0.016	9.119	-0.117	-0.117	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.004	0.002	6.608	0.367	0.367	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.023	0.018	9.011	-0.127	-0.127	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.022	-0.005	9.583	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.012	-0.019	10.536	0.024	0.024	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.066	0.026	14.154	-0.050	-0.050	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.035	-0.029	15.616	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.949	0.956	12.603	0.335	0.335	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.004	0.003	13.627	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.741	-0.859	15.870	-0.139	-0.139	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.839	0.914	7.851	0.689	0.689	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.044	-0.029	11.834	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.016	0.023	13.407	0.022	0.022	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.010	-0.002	11.127	0.023	0.023	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.875	0.925	6.358	0.529	0.529	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.795	-0.897	12.137	-0.096	-0.096	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.043	-0.009	15.526	0.020	0.020	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.005	0.000	10.644	0.020	0.020	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.756	0.886	12.945	0.115	0.115	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.051	-0.058	15.995	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.046	0.021	19.517	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.011	0.008	21.158	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.029	-0.005	18.393	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.066	0.045	16.457	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.025	-0.008	12.555	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	84	LYS	1	1.002	1.003	14.910	-0.042	-0.042	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.005	0.003	18.155	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.054	0.022	15.943	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.011	0.007	15.831	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.020	0.020	17.972	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.011	-0.010	20.888	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.010	0.003	16.860	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.032	-0.020	20.735	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.030	-0.003	22.871	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.058	-0.018	24.554	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.053	0.010	23.254	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.027	-0.008	19.920	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.107	0.040	21.815	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.030	0.052	25.017	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.025	0.006	21.904	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.013	0.007	22.638	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.034	-0.026	25.123	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.008	0.007	27.682	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.062	-0.018	24.360	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.804	-0.938	27.301	-0.043	-0.043	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.804	0.890	29.909	0.036	0.036	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.847	-0.898	31.238	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.822	-0.877	31.702	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.015	-0.015	30.983	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.020	-0.016	32.047	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.021	-0.018	30.625	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.047	0.016	25.645	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.070	-0.027	29.066	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.903	0.942	31.192	0.020	0.020	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.027	0.032	25.332	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.012	-0.010	26.140	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.032	0.002	25.385	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.001	0.028	24.746	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.015	0.011	26.758	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.903	0.932	30.517	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.901	0.923	31.149	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.007	-0.004	25.209	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.036	0.017	26.905	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.789	-0.868	28.154	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.808	0.878	22.949	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.014	0.005	21.568	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.025	0.015	24.527	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.021	0.016	26.654	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.736	-0.825	22.704	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.074	-0.018	18.560	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.827	0.913	23.071	0.027	0.027	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.911	-0.929	24.848	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.836	0.897	18.374	0.034	0.034	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.008	-0.020	19.977	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.818	0.898	22.749	0.033	0.033	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.014	0.008	22.286	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.089	-0.031	16.377	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.013	-0.020	14.668	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.051	0.024	19.847	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.894	-0.927	21.703	-0.123	-0.123	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.032	0.006	19.028	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.018	-0.022	17.759	0.010	0.010	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.791	-0.904	22.103	-0.082	-0.082	0.000	0.000	0.000	0.000
142	A	159	ALA	0	-0.029	-0.019	22.156	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	160	GLU	-1	-0.857	-0.946	23.009	-0.051	-0.051	0.000	0.000	0.000	0.000
144	A	161	GLN	0	0.016	-0.005	21.410	0.004	0.004	0.000	0.000	0.000	0.000
145	A	162	GLU	-1	-0.942	-0.939	17.420	-0.174	-0.174	0.000	0.000	0.000	0.000
146	A	163	ALA	0	0.019	0.005	18.878	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	164	VAL	0	-0.010	0.000	20.872	0.006	0.006	0.000	0.000	0.000	0.000
148	A	165	ALA	0	-0.001	-0.007	16.960	0.003	0.003	0.000	0.000	0.000	0.000
149	A	166	ALA	0	-0.009	-0.006	16.122	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	167	LEU	0	0.015	-0.005	17.202	0.012	0.012	0.000	0.000	0.000	0.000
151	A	168	VAL	0	-0.042	-0.020	17.538	0.011	0.011	0.000	0.000	0.000	0.000
152	A	169	ALA	0	-0.061	-0.023	13.322	0.006	0.006	0.000	0.000	0.000	0.000
153	A	170	LEU	0	-0.042	-0.024	14.917	0.015	0.015	0.000	0.000	0.000	0.000
154	A	171	GLY	0	-0.017	0.007	17.301	0.019	0.019	0.000	0.000	0.000	0.000
155	A	172	TYR	0	-0.041	-0.009	19.033	0.008	0.008	0.000	0.000	0.000	0.000
156	A	173	LYS	1	0.920	0.955	21.211	0.003	0.003	0.000	0.000	0.000	0.000
157	A	174	PRO	0	0.070	0.017	21.680	0.001	0.001	0.000	0.000	0.000	0.000
158	A	175	GLN	0	0.010	0.024	23.895	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	176	GLU	-1	-0.840	-0.940	25.775	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	177	ALA	0	0.020	0.020	22.812	0.001	0.001	0.000	0.000	0.000	0.000
161	A	178	SER	0	0.026	-0.006	24.787	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	179	ARG	1	0.903	0.959	27.086	0.018	0.018	0.000	0.000	0.000	0.000
163	A	180	MET	0	-0.025	-0.008	25.184	0.003	0.003	0.000	0.000	0.000	0.000
164	A	181	VAL	0	-0.020	-0.009	24.175	0.002	0.002	0.000	0.000	0.000	0.000
165	A	182	SER	0	0.003	-0.012	27.639	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	183	LYS	1	0.817	0.912	31.275	0.013	0.013	0.000	0.000	0.000	0.000
167	A	184	ILE	0	-0.025	-0.010	29.546	0.002	0.002	0.000	0.000	0.000	0.000
168	A	185	ALA	0	0.004	0.032	29.971	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	186	ARG	1	0.822	0.889	30.309	0.043	0.043	0.000	0.000	0.000	0.000
170	A	187	PRO	0	0.043	0.012	30.541	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	188	ASP	-1	-0.868	-0.923	30.736	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	189	ALA	0	-0.004	0.018	28.719	0.003	0.003	0.000	0.000	0.000	0.000
173	A	190	SER	0	0.009	-0.001	23.561	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	191	SER	0	0.059	-0.003	19.753	0.013	0.013	0.000	0.000	0.000	0.000
175	A	192	GLU	-1	-0.826	-0.886	19.887	-0.047	-0.047	0.000	0.000	0.000	0.000
176	A	193	THR	0	-0.037	-0.024	21.649	0.010	0.010	0.000	0.000	0.000	0.000
177	A	194	LEU	0	0.014	0.018	24.584	0.007	0.007	0.000	0.000	0.000	0.000
178	A	195	ILE	0	0.005	0.002	18.751	0.006	0.006	0.000	0.000	0.000	0.000
179	A	196	ARG	1	0.777	0.879	23.018	0.039	0.039	0.000	0.000	0.000	0.000
180	A	197	GLU	-1	-0.805	-0.908	24.765	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	198	ALA	0	-0.007	0.003	25.660	0.005	0.005	0.000	0.000	0.000	0.000
182	A	199	LEU	0	-0.002	-0.001	21.947	0.004	0.004	0.000	0.000	0.000	0.000
183	A	200	ARG	1	0.855	0.915	25.915	0.013	0.013	0.000	0.000	0.000	0.000
184	A	201	ALA	0	-0.044	-0.013	28.790	0.004	0.004	0.000	0.000	0.000	0.000
185	A	202	ALA	0	-0.041	-0.028	27.582	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	203	LEU	0	-0.025	0.010	25.158	0.004	0.004	0.000	0.000	0.000	0.000

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