FMO DATABASE

FMODB ID: JQ579

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	OptH
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	-1819783.509592
FMO2-HF: Nuclear repulsion	1747968.625014
FMO2-HF: Total energy	-71814.884578
FMO2-MP2: Total energy	-72023.943869

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.
-0.913	1.69	1.064	-1.151	-2.515	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 : 0.036 / q_NPA : 0.005

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	0.004	0.012	3.716	0.152	1.305	-0.006	-0.383	-0.763	0.003
4	A	4	ARG	1	0.924	0.945	6.131	0.820	0.820	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.025	0.040	7.973	-0.130	-0.130	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.883	0.929	10.703	0.298	0.298	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.013	0.013	13.953	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.048	0.038	16.053	0.014	0.014	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.004	0.014	18.401	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.035	0.019	18.731	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.902	-0.966	20.858	-0.042	-0.042	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.771	0.877	21.362	0.067	0.067	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.024	-0.012	22.509	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.032	0.043	22.317	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.028	-0.014	19.375	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.004	-0.013	17.308	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.008	-0.003	17.033	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.006	0.016	15.747	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.036	-0.020	14.215	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.916	-0.957	14.201	-0.166	-0.166	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	-0.032	-0.012	12.407	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.060	0.026	14.092	0.025	0.025	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.054	-0.021	9.648	0.012	0.012	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.049	0.026	12.883	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.034	-0.027	7.157	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.878	-0.935	12.328	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.080	-0.038	12.211	0.049	0.049	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.026	0.011	13.421	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.028	-0.016	14.319	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.005	0.006	16.013	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	MET	0	0.004	-0.009	19.175	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.055	-0.040	22.253	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.038	-0.010	18.412	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.004	-0.005	20.316	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.034	-0.029	21.791	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.907	-0.947	22.349	-0.067	-0.067	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.122	-0.041	18.668	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.090	0.050	21.517	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.867	-0.930	24.453	-0.077	-0.077	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.008	-0.015	24.002	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.029	-0.013	23.509	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.035	-0.010	23.801	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.908	-0.963	18.411	-0.194	-0.194	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.025	0.022	17.902	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.045	-0.046	14.491	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.001	0.014	12.084	0.024	0.024	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.022	-0.035	10.821	-0.105	-0.105	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.020	-0.012	6.417	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	50	HIS	0	0.013	0.008	6.055	-0.302	-0.302	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.018	0.016	2.750	-1.603	-0.232	1.071	-0.767	-1.675	0.004
52	A	52	VAL	0	-0.052	-0.035	5.341	-0.324	-0.245	-0.001	-0.001	-0.077	0.000
53	A	53	VAL	0	0.009	0.006	5.304	0.027	0.027	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.859	0.929	8.238	-0.322	-0.322	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.940	-0.964	11.505	0.195	0.195	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.876	-0.940	13.845	0.160	0.160	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.004	0.006	12.779	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.002	-0.013	6.365	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.013	0.014	9.582	-0.109	-0.109	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.035	0.025	6.721	0.319	0.319	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.001	0.009	9.212	-0.142	-0.142	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.023	-0.005	10.104	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.004	-0.022	10.835	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.079	0.035	14.531	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.005	-0.006	16.151	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.950	0.954	12.410	0.309	0.309	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.030	0.030	14.260	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.722	-0.866	16.335	-0.094	-0.094	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.847	0.950	8.557	0.502	0.502	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.035	-0.015	12.447	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.047	0.043	13.816	0.019	0.019	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.013	0.012	11.041	0.021	0.021	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.823	0.882	6.343	0.404	0.404	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.876	-0.955	12.413	-0.053	-0.053	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.016	-0.020	15.803	0.015	0.015	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.055	-0.030	10.904	0.015	0.015	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.861	0.955	13.300	0.071	0.071	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.078	-0.010	16.324	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.062	0.021	19.962	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.015	-0.015	21.358	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.017	-0.006	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	0.013	0.000	12.951	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	84	LYS	1	1.015	1.008	15.274	-0.057	-0.057	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.002	0.005	18.448	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.044	0.019	16.382	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.019	-0.005	15.898	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.019	0.009	18.492	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.007	-0.006	21.177	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.001	-0.007	17.356	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.038	-0.012	21.316	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.041	-0.009	23.361	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.027	-0.003	24.949	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.046	0.028	23.857	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.060	0.017	20.470	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.079	0.030	22.436	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.004	0.003	25.613	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.018	0.007	22.284	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.037	0.011	22.983	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.015	-0.006	25.518	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.001	-0.010	28.429	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.048	-0.011	24.768	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.801	-0.920	27.750	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.820	0.915	30.154	0.021	0.021	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.909	-0.955	31.575	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.895	-0.950	31.955	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.006	-0.001	31.542	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.018	-0.025	32.761	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.020	0.011	31.328	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.052	0.018	25.831	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.081	-0.032	29.145	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.874	0.926	31.702	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.001	0.020	25.768	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.031	0.008	26.894	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.003	-0.011	25.934	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.024	0.038	24.483	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.002	-0.009	27.163	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.935	0.954	30.817	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	LYS	1	1.049	1.021	31.576	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.028	0.013	25.228	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.022	0.026	27.102	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.887	-0.956	28.456	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.877	0.953	22.916	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.009	-0.007	21.734	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.001	0.025	24.968	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.009	0.011	27.257	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.884	-0.967	23.184	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.090	-0.042	19.304	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.864	0.944	23.449	0.012	0.012	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.977	-0.980	25.111	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.887	0.937	18.814	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.002	-0.010	20.689	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.914	0.980	23.182	0.017	0.017	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.001	0.005	22.710	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.086	-0.036	17.175	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	HIS	0	0.010	-0.014	15.267	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.033	0.018	20.044	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.915	-0.948	21.691	-0.098	-0.098	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.088	-0.042	20.159	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.011	0.016	18.016	0.008	0.008	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.878	-0.961	22.181	-0.065	-0.065	0.000	0.000	0.000	0.000
142	A	159	ALA	0	0.013	0.006	22.624	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	160	GLU	-1	-0.839	-0.929	22.995	-0.040	-0.040	0.000	0.000	0.000	0.000
144	A	161	GLN	0	0.038	0.005	21.876	0.006	0.006	0.000	0.000	0.000	0.000
145	A	162	GLU	-1	-0.952	-0.961	17.782	-0.148	-0.148	0.000	0.000	0.000	0.000
146	A	163	ALA	0	0.018	-0.009	18.842	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	164	VAL	0	0.002	0.002	20.851	0.006	0.006	0.000	0.000	0.000	0.000
148	A	165	ALA	0	0.012	0.008	16.678	0.005	0.005	0.000	0.000	0.000	0.000
149	A	166	ALA	0	-0.013	-0.005	15.946	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	167	LEU	0	-0.004	-0.009	16.964	0.011	0.011	0.000	0.000	0.000	0.000
151	A	168	VAL	0	-0.049	-0.018	17.430	0.011	0.011	0.000	0.000	0.000	0.000
152	A	169	ALA	0	-0.056	-0.022	13.351	0.007	0.007	0.000	0.000	0.000	0.000
153	A	170	LEU	0	-0.053	-0.032	15.143	0.015	0.015	0.000	0.000	0.000	0.000
154	A	171	GLY	0	-0.006	0.010	17.191	0.017	0.017	0.000	0.000	0.000	0.000
155	A	172	TYR	0	-0.030	0.002	19.320	0.006	0.006	0.000	0.000	0.000	0.000
156	A	173	LYS	1	0.929	0.966	21.269	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	174	PRO	0	0.078	0.021	21.654	0.000	0.000	0.000	0.000	0.000	0.000
158	A	175	GLN	0	0.020	0.033	23.739	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	176	GLU	-1	-0.881	-0.974	25.690	0.002	0.002	0.000	0.000	0.000	0.000
160	A	177	ALA	0	0.023	0.015	22.911	0.001	0.001	0.000	0.000	0.000	0.000
161	A	178	SER	0	0.015	-0.024	24.893	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	179	ARG	1	0.902	0.962	27.020	0.009	0.009	0.000	0.000	0.000	0.000
163	A	180	MET	0	-0.039	-0.019	25.579	0.001	0.001	0.000	0.000	0.000	0.000
164	A	181	VAL	0	-0.068	-0.014	24.239	0.001	0.001	0.000	0.000	0.000	0.000
165	A	182	SER	0	0.070	0.016	27.672	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	183	LYS	1	0.867	0.952	31.289	0.008	0.008	0.000	0.000	0.000	0.000
167	A	184	ILE	0	-0.007	-0.004	29.307	0.001	0.001	0.000	0.000	0.000	0.000
168	A	185	ALA	0	-0.002	0.015	29.818	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	186	ARG	1	0.890	0.944	30.611	0.034	0.034	0.000	0.000	0.000	0.000
170	A	187	PRO	0	-0.001	-0.010	31.058	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	188	ASP	-1	-0.907	-0.944	30.636	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	189	ALA	0	0.015	0.003	28.817	0.002	0.002	0.000	0.000	0.000	0.000
173	A	190	SER	0	0.031	0.023	23.899	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	191	SER	0	0.058	0.020	19.685	0.010	0.010	0.000	0.000	0.000	0.000
175	A	192	GLU	-1	-0.892	-0.944	19.017	-0.073	-0.073	0.000	0.000	0.000	0.000
176	A	193	THR	0	-0.113	-0.059	21.718	0.011	0.011	0.000	0.000	0.000	0.000
177	A	194	LEU	0	0.068	0.051	24.457	0.006	0.006	0.000	0.000	0.000	0.000
178	A	195	ILE	0	0.023	0.020	18.698	0.006	0.006	0.000	0.000	0.000	0.000
179	A	196	ARG	1	0.880	0.938	22.847	0.033	0.033	0.000	0.000	0.000	0.000
180	A	197	GLU	-1	-0.953	-0.991	24.670	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	198	ALA	0	-0.032	-0.023	25.146	0.004	0.004	0.000	0.000	0.000	0.000
182	A	199	LEU	0	-0.017	-0.012	21.132	0.004	0.004	0.000	0.000	0.000	0.000
183	A	200	ARG	1	0.936	0.977	25.626	0.006	0.006	0.000	0.000	0.000	0.000
184	A	201	ALA	0	-0.045	-0.017	28.661	0.003	0.003	0.000	0.000	0.000	0.000
185	A	202	ALA	0	-0.006	-0.012	27.782	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	203	LEU	0	-0.045	0.004	25.106	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)