FMO DATABASE

FMODB ID: KR6R3

Calculation Name: 1HJP-A-Xray308

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	188
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1828484.151897
FMO2-HF: Nuclear repulsion	1756499.005469
FMO2-HF: Total energy	-71985.146428
FMO2-MP2: Total energy	-72194.752925

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.
-0.964	1.601	1.07	-1.148	-2.486	0.006

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 : 0.039 / q_NPA : 0.006

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	0.005	0.012	3.716	0.137	1.269	-0.002	-0.383	-0.746	0.002
4	A	4	ARG	1	0.924	0.947	6.131	0.789	0.789	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.024	0.039	7.973	-0.124	-0.124	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.883	0.930	10.703	0.286	0.286	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.015	0.013	13.953	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.045	0.036	16.053	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.005	0.015	18.401	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.034	0.019	18.731	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.901	-0.966	20.857	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.770	0.877	21.362	0.061	0.061	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.023	-0.012	22.516	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.034	0.043	22.324	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.028	-0.015	19.381	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.004	-0.012	17.314	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.009	-0.003	17.040	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.004	0.015	15.747	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.032	-0.018	14.215	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.918	-0.957	14.201	-0.159	-0.159	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.033	-0.025	10.574	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.030	-0.011	12.407	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.058	0.025	14.092	0.026	0.026	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.054	-0.021	9.648	0.011	0.011	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.049	0.026	12.883	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.032	-0.026	7.157	-0.053	-0.053	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.880	-0.935	12.328	0.016	0.016	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.077	-0.037	12.210	0.054	0.054	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.023	0.010	13.428	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.026	-0.016	14.325	0.007	0.007	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.006	0.006	16.019	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	MET	0	0.002	-0.009	19.181	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.055	-0.039	22.258	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.037	-0.010	18.417	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.003	-0.005	20.323	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.036	-0.029	21.798	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.903	-0.946	22.356	-0.061	-0.061	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.125	-0.043	18.676	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.092	0.050	21.517	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.868	-0.930	24.453	-0.070	-0.070	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.008	-0.014	24.002	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.026	-0.012	23.509	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.038	-0.012	23.801	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.909	-0.963	18.411	-0.184	-0.184	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.024	0.021	17.902	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.044	-0.045	14.491	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.001	0.013	12.092	0.023	0.023	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.027	-0.037	10.827	-0.100	-0.100	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.024	-0.010	6.425	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	50	HIS	0	0.015	0.008	6.060	-0.286	-0.286	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.018	0.016	2.750	-1.574	-0.218	1.072	-0.763	-1.666	0.004
52	A	52	VAL	0	-0.052	-0.035	5.346	-0.349	-0.272	0.000	-0.002	-0.074	0.000
53	A	53	VAL	0	0.008	0.005	5.303	0.028	0.028	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.860	0.930	8.238	-0.337	-0.337	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.939	-0.964	11.505	0.191	0.191	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.877	-0.940	13.845	0.162	0.162	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.004	0.006	12.779	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.003	-0.012	6.365	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.010	0.013	9.585	-0.109	-0.109	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.040	0.026	6.720	0.329	0.329	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.001	0.009	9.218	-0.155	-0.155	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.019	-0.007	10.110	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.004	-0.022	10.840	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.079	0.036	14.538	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.005	-0.007	16.156	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.955	0.956	12.410	0.299	0.299	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.026	0.028	14.263	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.721	-0.866	16.340	-0.082	-0.082	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.852	0.952	8.560	0.467	0.467	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.041	-0.019	12.449	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.053	0.046	13.817	0.019	0.019	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.010	0.011	11.043	0.021	0.021	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.826	0.884	6.343	0.379	0.379	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.877	-0.955	12.413	-0.049	-0.049	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.015	-0.020	15.802	0.015	0.015	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.066	-0.033	10.904	0.015	0.015	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.874	0.960	13.297	0.066	0.066	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.075	-0.009	16.321	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.062	0.021	19.960	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.017	-0.015	21.356	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.018	-0.007	18.717	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.055	0.036	16.556	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.015	0.001	12.952	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	84	LYS	1	1.014	1.008	15.276	-0.062	-0.062	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.003	0.006	18.451	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.039	0.018	16.384	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.014	-0.004	15.903	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.017	0.008	18.496	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.005	-0.005	21.179	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.003	-0.007	17.360	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.036	-0.011	21.320	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.042	-0.009	23.365	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.030	-0.005	24.953	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.045	0.027	23.862	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.063	0.018	20.474	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.077	0.029	22.439	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.003	0.004	25.616	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.017	0.007	22.285	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.038	0.011	22.985	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.016	-0.005	25.519	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.001	-0.010	28.431	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.049	-0.010	24.768	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.798	-0.918	27.750	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.822	0.916	30.154	0.019	0.019	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.910	-0.956	31.575	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.894	-0.950	31.956	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.008	0.000	31.543	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.020	-0.027	32.762	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.019	0.011	31.329	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.055	0.019	25.833	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.086	-0.033	29.147	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.875	0.926	31.703	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.001	0.019	25.771	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.033	0.009	26.898	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.005	-0.011	25.936	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.026	0.039	24.483	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.000	-0.008	27.163	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.931	0.951	30.818	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	119	LYS	1	1.050	1.022	31.575	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.028	0.013	25.227	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.019	0.025	27.101	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.884	-0.956	28.456	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.881	0.955	22.914	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.007	-0.008	21.734	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.001	0.025	24.967	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.010	0.012	27.256	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.888	-0.968	23.182	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.089	-0.042	19.304	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.861	0.944	23.448	0.010	0.010	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.971	-0.977	25.108	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.883	0.935	18.811	0.007	0.007	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.002	-0.014	20.689	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.921	0.984	23.180	0.015	0.015	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.004	0.008	22.707	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.087	-0.038	17.177	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.005	-0.015	15.300	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.036	0.017	20.043	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.916	-0.950	21.693	-0.092	-0.092	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.097	-0.052	20.157	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.007	-0.019	18.022	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	NME	0	0.026	0.041	23.869	0.005	0.005	0.000	0.000	0.000	0.000
142	A	157	ACE	0	-0.018	-0.021	21.486	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	158	ASP	-1	-0.864	-0.950	21.996	-0.052	-0.052	0.000	0.000	0.000	0.000
144	A	159	ALA	0	0.013	0.014	22.624	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	160	GLU	-1	-0.835	-0.926	22.995	-0.039	-0.039	0.000	0.000	0.000	0.000
146	A	161	GLN	0	0.041	0.007	21.876	0.005	0.005	0.000	0.000	0.000	0.000
147	A	162	GLU	-1	-0.962	-0.967	17.782	-0.145	-0.145	0.000	0.000	0.000	0.000
148	A	163	ALA	0	0.021	-0.007	18.842	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	164	VAL	0	0.008	0.004	20.851	0.006	0.006	0.000	0.000	0.000	0.000
150	A	165	ALA	0	0.011	0.008	16.678	0.004	0.004	0.000	0.000	0.000	0.000
151	A	166	ALA	0	-0.017	-0.008	15.946	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	167	LEU	0	0.003	-0.006	16.964	0.010	0.010	0.000	0.000	0.000	0.000
153	A	168	VAL	0	-0.049	-0.018	17.429	0.010	0.010	0.000	0.000	0.000	0.000
154	A	169	ALA	0	-0.063	-0.025	13.351	0.006	0.006	0.000	0.000	0.000	0.000
155	A	170	LEU	0	-0.052	-0.031	15.143	0.015	0.015	0.000	0.000	0.000	0.000
156	A	171	GLY	0	-0.009	0.008	17.191	0.016	0.016	0.000	0.000	0.000	0.000
157	A	172	TYR	0	-0.021	0.007	19.320	0.006	0.006	0.000	0.000	0.000	0.000
158	A	173	LYS	1	0.923	0.961	21.269	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	174	PRO	0	0.075	0.020	21.649	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	175	GLN	0	0.015	0.032	23.739	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	176	GLU	-1	-0.881	-0.974	25.689	0.001	0.001	0.000	0.000	0.000	0.000
162	A	177	ALA	0	0.030	0.019	22.911	0.001	0.001	0.000	0.000	0.000	0.000
163	A	178	SER	0	0.010	-0.026	24.893	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	179	ARG	1	0.902	0.961	27.020	0.009	0.009	0.000	0.000	0.000	0.000
165	A	180	MET	0	-0.031	-0.014	25.580	0.000	0.000	0.000	0.000	0.000	0.000
166	A	181	VAL	0	-0.064	-0.012	24.239	0.001	0.001	0.000	0.000	0.000	0.000
167	A	182	SER	0	0.062	0.011	27.672	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	183	LYS	1	0.870	0.954	31.289	0.009	0.009	0.000	0.000	0.000	0.000
169	A	184	ILE	0	-0.004	-0.001	29.307	0.001	0.001	0.000	0.000	0.000	0.000
170	A	185	ALA	0	-0.004	0.014	29.818	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	186	ARG	1	0.889	0.943	30.611	0.033	0.033	0.000	0.000	0.000	0.000
172	A	187	PRO	0	-0.004	-0.012	31.058	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	188	ASP	-1	-0.910	-0.946	30.636	-0.040	-0.040	0.000	0.000	0.000	0.000
174	A	189	ALA	0	0.017	0.005	28.817	0.002	0.002	0.000	0.000	0.000	0.000
175	A	190	SER	0	0.024	0.019	23.899	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	191	SER	0	0.060	0.020	19.681	0.009	0.009	0.000	0.000	0.000	0.000
177	A	192	GLU	-1	-0.898	-0.946	19.017	-0.074	-0.074	0.000	0.000	0.000	0.000
178	A	193	THR	0	-0.110	-0.058	21.718	0.011	0.011	0.000	0.000	0.000	0.000
179	A	194	LEU	0	0.065	0.050	24.457	0.006	0.006	0.000	0.000	0.000	0.000
180	A	195	ILE	0	0.017	0.016	18.699	0.005	0.005	0.000	0.000	0.000	0.000
181	A	196	ARG	1	0.882	0.939	22.847	0.033	0.033	0.000	0.000	0.000	0.000
182	A	197	GLU	-1	-0.957	-0.993	24.670	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	198	ALA	0	-0.036	-0.026	25.145	0.004	0.004	0.000	0.000	0.000	0.000
184	A	199	LEU	0	-0.025	-0.018	21.132	0.004	0.004	0.000	0.000	0.000	0.000
185	A	200	ARG	1	0.937	0.978	25.626	0.007	0.007	0.000	0.000	0.000	0.000
186	A	201	ALA	0	-0.037	-0.010	28.661	0.003	0.003	0.000	0.000	0.000	0.000
187	A	202	ALA	0	-0.047	-0.038	27.782	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	203	LEU	-1	-0.978	-0.958	25.110	0.016	0.016	0.000	0.000	0.000	0.000

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