FMO DATABASE

FMODB ID: 3J18L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1817929.099989
FMO2-HF: Nuclear repulsion	1746112.780136
FMO2-HF: Total energy	-71816.319853
FMO2-MP2: Total energy	-72025.329012

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.
-1.214	1.626	1.306	-1.275	-2.87	0.007

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 : 0.033 / q_NPA : 0.002

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	0.008	0.015	3.778	0.024	1.188	-0.007	-0.401	-0.756	0.002
4	A	4	ARG	1	0.920	0.943	6.131	0.892	0.892	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.024	0.045	8.056	-0.108	-0.108	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.843	0.894	10.818	0.281	0.281	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.016	0.010	14.101	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.036	0.029	16.161	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.003	0.015	18.467	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.025	0.015	18.795	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.873	-0.933	20.843	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.787	0.897	21.325	0.083	0.083	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.046	-0.035	22.402	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.029	0.047	22.208	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.016	-0.024	19.339	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.013	-0.020	16.878	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.006	-0.010	17.234	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.027	0.028	15.878	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.027	-0.018	14.226	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.912	-0.952	14.224	-0.155	-0.155	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.040	-0.029	10.926	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.028	-0.008	12.528	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.054	0.020	14.207	0.021	0.021	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.052	-0.018	9.623	0.012	0.012	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.057	0.027	12.915	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.045	-0.034	6.869	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.875	-0.934	12.273	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.080	-0.040	12.009	0.036	0.036	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.011	0.010	13.321	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.029	-0.009	14.229	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.025	0.011	15.883	0.011	0.011	0.000	0.000	0.000	0.000
32	A	32	MET	0	0.010	-0.007	19.098	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.057	-0.041	22.218	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.067	-0.025	18.403	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.020	-0.003	20.078	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.030	-0.021	21.697	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.918	-0.956	22.236	-0.087	-0.087	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.113	-0.038	18.505	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.071	0.037	21.574	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.873	-0.942	24.493	-0.086	-0.086	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.010	-0.013	24.027	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.015	-0.008	23.570	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.030	-0.010	23.895	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.874	-0.925	18.593	-0.206	-0.206	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.022	0.016	18.093	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.041	-0.038	14.691	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.019	0.023	12.220	0.022	0.022	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.036	-0.038	10.738	-0.110	-0.110	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.021	-0.006	6.354	0.031	0.031	0.000	0.000	0.000	0.000
50	A	50	HIS	0	0.007	0.005	6.007	-0.395	-0.395	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.011	0.011	2.702	-2.121	-0.526	1.314	-0.873	-2.035	0.005
52	A	52	VAL	0	-0.064	-0.036	5.267	-0.303	-0.222	-0.001	-0.001	-0.079	0.000
53	A	53	VAL	0	0.014	0.005	5.295	0.047	0.047	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.771	0.850	8.267	-0.301	-0.301	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.942	-0.957	11.193	0.214	0.214	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.783	-0.864	13.546	0.156	0.156	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.001	0.000	12.510	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.004	-0.014	6.104	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.018	0.017	9.441	-0.105	-0.105	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.045	0.034	6.667	0.269	0.269	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.001	0.004	9.126	-0.095	-0.095	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.029	-0.005	10.015	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.022	-0.032	10.806	0.020	0.020	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.102	0.049	14.448	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.015	-0.011	16.083	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.953	0.954	12.554	0.349	0.349	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.006	0.009	14.233	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.751	-0.877	16.200	-0.140	-0.140	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.835	0.921	8.300	0.657	0.657	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.022	-0.009	12.424	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.046	0.042	13.807	0.022	0.022	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.010	0.007	11.400	0.022	0.022	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.850	0.907	6.736	0.530	0.530	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.845	-0.923	12.412	-0.099	-0.099	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.031	-0.019	15.816	0.020	0.020	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.040	-0.027	10.838	0.018	0.018	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.815	0.917	13.413	0.118	0.118	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.094	-0.043	16.353	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.079	0.032	19.985	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.012	-0.003	21.379	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.025	-0.010	18.864	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.069	0.042	16.546	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.027	0.006	12.855	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	84	LYS	1	1.002	1.000	15.237	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.003	0.004	18.399	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.047	0.020	16.367	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.011	0.001	15.968	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.018	0.022	18.433	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.004	-0.008	21.201	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.010	0.003	17.502	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.054	-0.037	21.261	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.037	-0.007	23.293	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.055	-0.013	24.892	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.069	0.029	23.794	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.058	0.019	20.494	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.093	0.031	22.393	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.014	0.031	25.577	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.025	0.007	22.205	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.016	0.004	23.056	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.059	-0.038	25.500	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.001	-0.001	28.309	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.056	-0.018	24.699	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.812	-0.935	27.674	-0.043	-0.043	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.797	0.905	30.153	0.037	0.037	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.873	-0.919	31.563	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.830	-0.906	31.951	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.002	-0.001	31.251	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.013	-0.023	32.748	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.026	-0.019	31.352	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.057	0.020	25.832	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.050	-0.018	29.114	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.897	0.942	31.675	0.020	0.020	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.007	0.025	25.920	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.027	0.009	26.656	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.004	-0.011	25.900	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.019	0.038	24.830	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.002	-0.009	27.143	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.932	0.956	30.801	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.907	0.930	31.865	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.029	0.016	25.350	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.005	0.018	27.104	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.758	-0.870	28.455	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.783	0.871	23.100	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.019	0.002	21.609	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.002	0.018	24.977	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.020	0.014	27.270	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.765	-0.853	23.052	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.056	-0.019	18.958	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.845	0.915	23.465	0.028	0.028	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.967	-0.984	25.296	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.860	0.911	18.851	0.038	0.038	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.006	-0.013	20.458	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.869	0.957	23.204	0.034	0.034	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.003	0.006	22.759	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.091	-0.033	16.878	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	136	HIS	0	0.013	-0.021	14.943	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.038	0.023	20.064	0.011	0.011	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.899	-0.930	21.686	-0.125	-0.125	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.062	-0.017	19.876	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.011	0.003	18.015	0.009	0.009	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.803	-0.915	22.372	-0.082	-0.082	0.000	0.000	0.000	0.000
142	A	159	ALA	0	-0.027	-0.019	22.623	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	160	GLU	-1	-0.859	-0.948	22.996	-0.054	-0.054	0.000	0.000	0.000	0.000
144	A	161	GLN	0	0.019	0.004	21.558	0.005	0.005	0.000	0.000	0.000	0.000
145	A	162	GLU	-1	-0.958	-0.944	17.548	-0.172	-0.172	0.000	0.000	0.000	0.000
146	A	163	ALA	0	0.013	-0.008	18.840	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	164	VAL	0	0.002	0.004	20.849	0.006	0.006	0.000	0.000	0.000	0.000
148	A	165	ALA	0	0.011	0.004	16.661	0.004	0.004	0.000	0.000	0.000	0.000
149	A	166	ALA	0	-0.017	-0.006	15.944	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	167	LEU	0	0.023	-0.001	16.961	0.011	0.011	0.000	0.000	0.000	0.000
151	A	168	VAL	0	-0.050	-0.019	17.640	0.012	0.012	0.000	0.000	0.000	0.000
152	A	169	ALA	0	-0.058	-0.023	13.316	0.007	0.007	0.000	0.000	0.000	0.000
153	A	170	LEU	0	-0.048	-0.027	15.136	0.016	0.016	0.000	0.000	0.000	0.000
154	A	171	GLY	0	-0.008	0.007	17.187	0.019	0.019	0.000	0.000	0.000	0.000
155	A	172	TYR	0	-0.039	-0.002	19.312	0.007	0.007	0.000	0.000	0.000	0.000
156	A	173	LYS	1	0.900	0.947	21.259	0.004	0.004	0.000	0.000	0.000	0.000
157	A	174	PRO	0	0.083	0.024	21.539	0.000	0.000	0.000	0.000	0.000	0.000
158	A	175	GLN	0	0.035	0.022	23.727	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	176	GLU	-1	-0.875	-0.950	25.644	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	177	ALA	0	0.036	0.016	22.873	0.002	0.002	0.000	0.000	0.000	0.000
161	A	178	SER	0	0.013	-0.011	24.887	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	179	ARG	1	0.881	0.953	27.013	0.019	0.019	0.000	0.000	0.000	0.000
163	A	180	MET	0	-0.029	-0.017	25.704	0.002	0.002	0.000	0.000	0.000	0.000
164	A	181	VAL	0	-0.030	0.003	24.207	0.002	0.002	0.000	0.000	0.000	0.000
165	A	182	SER	0	0.041	-0.002	27.669	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	183	LYS	1	0.864	0.957	31.286	0.015	0.015	0.000	0.000	0.000	0.000
167	A	184	ILE	0	-0.017	-0.013	29.361	0.002	0.002	0.000	0.000	0.000	0.000
168	A	185	ALA	0	-0.007	0.015	29.801	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	186	ARG	1	0.871	0.932	30.598	0.042	0.042	0.000	0.000	0.000	0.000
170	A	187	PRO	0	0.022	-0.003	31.061	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	188	ASP	-1	-0.904	-0.947	30.627	-0.048	-0.048	0.000	0.000	0.000	0.000
172	A	189	ALA	0	0.016	0.017	28.823	0.003	0.003	0.000	0.000	0.000	0.000
173	A	190	SER	0	-0.003	-0.005	23.794	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	191	SER	0	0.049	-0.015	19.927	0.012	0.012	0.000	0.000	0.000	0.000
175	A	192	GLU	-1	-0.847	-0.903	19.640	-0.061	-0.061	0.000	0.000	0.000	0.000
176	A	193	THR	0	-0.006	0.002	21.725	0.010	0.010	0.000	0.000	0.000	0.000
177	A	194	LEU	0	0.004	0.031	24.417	0.007	0.007	0.000	0.000	0.000	0.000
178	A	195	ILE	0	0.025	0.021	18.624	0.006	0.006	0.000	0.000	0.000	0.000
179	A	196	ARG	1	0.806	0.886	22.850	0.043	0.043	0.000	0.000	0.000	0.000
180	A	197	GLU	-1	-0.861	-0.943	24.677	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	198	ALA	0	-0.029	-0.017	25.152	0.005	0.005	0.000	0.000	0.000	0.000
182	A	199	LEU	0	-0.020	-0.006	21.605	0.004	0.004	0.000	0.000	0.000	0.000
183	A	200	ARG	1	0.877	0.933	25.629	0.014	0.014	0.000	0.000	0.000	0.000
184	A	201	ALA	0	-0.037	-0.011	28.666	0.004	0.004	0.000	0.000	0.000	0.000
185	A	202	ALA	0	-0.030	-0.034	27.761	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	203	LEU	0	-0.031	0.011	25.080	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)