FMO DATABASE

FMODB ID: L7LQ9

Calculation Name: 1IUH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IUH

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHB1

Base Structure: X-ray

Registration Date: 2023-09-26

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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1994122.689963
FMO2-HF: Nuclear repulsion	1923289.829524
FMO2-HF: Total energy	-70832.860439
FMO2-MP2: Total energy	-71047.078734

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.
-43.58	-37.455	28.142	-12.726	-21.538	-0.055

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 : 0.006 / q_NPA : 0.010

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	LEU	0	0.027	-0.001	2.587	-1.076	3.771	1.182	-2.380	-3.649	0.016
4	A	4	PHE	0	-0.070	-0.031	5.065	-0.795	-0.766	-0.001	-0.004	-0.023	0.000
5	A	5	TYR	0	0.100	0.053	8.768	0.404	0.404	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.071	-0.046	11.595	-0.159	-0.159	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.086	0.062	14.115	0.059	0.059	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.043	-0.035	12.700	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.018	-0.012	18.023	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.045	0.042	21.663	0.037	0.037	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.905	-0.968	24.676	0.239	0.239	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.805	-0.923	26.855	0.200	0.200	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.008	0.010	24.837	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.862	0.927	21.610	-0.345	-0.345	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.035	0.016	25.380	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.097	0.064	28.826	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.039	-0.033	23.699	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.020	-0.014	25.686	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.931	-0.954	27.811	0.131	0.131	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.041	-0.025	28.743	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.080	-0.079	23.286	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.024	0.037	28.704	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.883	0.934	31.978	-0.084	-0.084	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.003	-0.015	27.999	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.957	0.992	30.776	-0.136	-0.136	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.005	0.005	31.777	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.010	-0.006	31.618	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	ARG	1	1.043	1.020	29.930	-0.060	-0.060	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.012	0.013	28.411	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.049	-0.046	25.182	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.910	0.958	19.814	-0.218	-0.218	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.014	0.011	22.738	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.033	-0.011	18.200	0.017	0.017	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.044	0.027	18.287	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.109	0.054	19.670	0.026	0.026	0.000	0.000	0.000	0.000
36	A	36	HIS	0	0.037	0.010	18.220	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.055	-0.029	13.928	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.044	-0.004	16.470	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	HIS	1	0.850	0.916	13.820	-0.362	-0.362	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.008	0.020	17.715	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.076	-0.049	13.032	0.077	0.077	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.023	0.009	14.764	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.040	0.020	12.302	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.121	-0.054	9.017	0.085	0.085	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.080	0.036	6.940	0.073	0.073	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.030	-0.002	7.834	-0.279	-0.279	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.949	-0.983	2.096	-19.169	-16.916	4.278	-3.346	-3.185	-0.043
48	A	48	ARG	1	0.854	0.914	2.958	5.010	6.225	0.022	-0.464	-0.773	0.000
49	A	49	PRO	0	0.058	0.036	2.053	-12.463	-11.547	3.966	-2.608	-2.274	-0.033
50	A	50	GLU	-1	-0.938	-0.983	2.884	-1.319	0.263	0.277	-0.432	-1.427	-0.004
51	A	51	GLU	-1	-0.958	-0.980	4.173	-0.039	0.093	0.000	-0.029	-0.103	0.000
52	A	52	GLU	-1	-0.631	-0.792	6.601	-2.457	-2.457	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.086	-0.046	2.919	0.608	-0.013	3.797	-0.812	-2.363	-0.002
54	A	54	PRO	0	0.024	0.003	6.590	0.133	0.133	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.807	-0.887	10.075	-0.268	-0.268	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.037	-0.056	6.235	0.287	0.287	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.052	-0.018	8.035	0.087	0.087	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.021	0.004	10.982	-0.066	-0.066	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.056	-0.001	12.862	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.015	-0.001	13.428	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.012	-0.007	13.448	-0.115	-0.115	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.930	0.949	17.080	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.009	0.010	17.299	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.046	-0.015	18.449	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.953	0.966	20.318	-0.123	-0.123	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.031	-0.002	22.266	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.816	-0.879	23.034	0.042	0.042	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.044	0.033	24.911	0.025	0.025	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.001	-0.005	25.646	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.000	0.019	22.733	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.931	0.973	27.326	-0.084	-0.084	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.001	0.012	25.987	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.937	0.976	28.062	-0.073	-0.073	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.020	-0.004	25.967	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.915	0.935	29.143	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.048	0.037	31.167	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.035	0.032	28.882	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.067	-0.043	28.382	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.023	0.015	27.218	0.011	0.011	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.014	0.040	22.742	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.067	0.009	25.421	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.011	-0.015	27.650	0.018	0.018	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.848	-0.899	30.726	-0.056	-0.056	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.065	0.036	31.653	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.015	-0.011	28.684	0.013	0.013	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.011	0.025	27.829	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.932	0.948	17.742	0.185	0.185	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.098	-0.080	20.551	0.016	0.016	0.000	0.000	0.000	0.000
89	A	89	TRP	0	0.093	0.064	23.729	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.040	-0.025	22.985	0.016	0.016	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.094	0.045	24.420	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.884	0.930	24.852	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.029	0.031	24.468	0.012	0.012	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.949	-0.992	26.531	0.019	0.019	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.080	0.012	26.494	0.014	0.014	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.833	-0.931	26.440	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.043	0.042	25.505	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.040	-0.026	21.354	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.056	-0.024	21.514	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.919	0.942	22.635	-0.042	-0.042	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.001	-0.002	18.820	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.052	-0.037	17.932	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.935	-0.971	18.383	-0.127	-0.127	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.022	0.013	19.927	-0.032	-0.032	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.024	-0.031	13.520	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.848	0.928	15.369	0.171	0.171	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.088	0.045	16.931	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.025	-0.008	16.279	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.025	-0.017	11.744	-0.036	-0.036	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.894	-0.956	14.128	-0.461	-0.461	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-1.024	-0.982	17.174	-0.238	-0.238	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.037	-0.026	11.085	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.006	-0.007	10.685	-0.106	-0.106	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.028	0.022	14.866	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.856	-0.926	17.304	-0.810	-0.810	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.916	-0.956	12.907	-1.245	-1.245	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.012	-0.007	13.652	-0.164	-0.164	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.053	-0.026	14.733	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.826	0.889	13.647	0.972	0.972	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.036	0.020	10.679	-0.208	-0.208	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.036	-0.047	10.591	0.257	0.257	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.079	-0.062	13.440	0.061	0.061	0.000	0.000	0.000	0.000
123	A	123	TRP	0	0.345	0.370	13.828	0.061	0.061	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.837	-0.911	16.749	-0.494	-0.494	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.482	0.574	17.494	0.417	0.417	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.029	0.016	20.595	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.039	0.021	19.220	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.938	0.955	21.551	0.122	0.122	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.054	0.048	21.806	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	HIS	1	0.853	0.929	21.365	0.021	0.021	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.081	0.051	20.271	0.012	0.012	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.139	-0.081	19.067	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.059	0.036	21.025	0.032	0.032	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.042	0.009	22.720	0.021	0.021	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.900	0.955	17.126	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.976	1.014	22.377	0.045	0.045	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.938	0.967	19.325	-0.151	-0.151	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.011	0.000	24.211	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.010	-0.008	27.895	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.005	0.010	29.661	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.003	0.021	31.665	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.838	0.913	31.141	0.039	0.039	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.009	0.010	33.007	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.001	-0.011	34.408	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.005	-0.015	33.971	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.055	0.030	31.889	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.025	-0.019	32.790	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.014	-0.027	29.037	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.020	0.023	33.426	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.028	0.017	29.787	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.965	-0.986	30.840	0.096	0.096	0.000	0.000	0.000	0.000
152	A	152	TRP	0	0.036	0.005	23.123	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.058	0.013	28.087	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.054	-0.019	21.993	0.026	0.026	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.812	-0.927	23.155	0.209	0.209	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.024	0.022	19.911	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.102	-0.045	14.477	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.008	-0.007	12.006	0.032	0.032	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.050	0.053	6.838	-0.123	-0.123	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.056	-0.037	7.734	0.260	0.260	0.000	0.000	0.000	0.000
161	A	161	ARG	1	1.059	1.035	1.932	-7.995	-13.122	14.379	-2.403	-6.848	0.009
162	A	162	SER	0	-0.073	-0.047	4.782	-1.269	-1.162	-0.001	-0.006	-0.100	0.000
163	A	163	GLU	-1	-0.856	-0.931	4.996	3.016	3.016	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.045	-0.015	6.870	-0.283	-0.283	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.970	0.987	8.865	-1.516	-1.516	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.087	0.019	12.453	-0.081	-0.081	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.932	0.965	16.276	-0.473	-0.473	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.014	-0.006	15.024	-0.059	-0.059	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.040	-0.019	11.166	0.041	0.041	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.011	0.017	10.022	-0.108	-0.108	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.038	-0.030	8.995	0.158	0.158	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.045	0.027	5.904	-0.298	-0.298	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.062	-0.020	7.105	0.552	0.552	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.014	-0.002	3.443	-0.830	-0.038	0.243	-0.242	-0.793	0.002
175	A	175	GLU	-1	-0.803	-0.934	6.955	0.585	0.585	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.902	0.962	10.481	-0.745	-0.745	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.056	0.045	11.611	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.049	-0.037	16.769	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.063	-0.020	20.470	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.914	0.943	23.015	-0.191	-0.191	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.029	0.022	25.383	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.949	-0.974	26.910	0.101	0.101	0.000	0.000	0.000	0.000
183	A	183	HIS	0	-0.052	-0.020	28.554	-0.009	-0.009	0.000	0.000	0.000	0.000

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