FMO DATABASE

FMODB ID: 52JRZ

Calculation Name: 1EH1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EH1

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WX76

Base Structure: X-ray

Registration Date: 2023-06-22

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1801642.252888
FMO2-HF: Nuclear repulsion	1729155.349328
FMO2-HF: Total energy	-72486.90356
FMO2-MP2: Total energy	-72702.847346

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.
-12.06	-14.471	15.877	-7.482	-5.984	-0.045

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 : 0.009 / q_NPA : -0.015

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	0.089	0.028	3.812	-1.038	1.230	-0.021	-1.219	-1.028	0.008
4	A	4	LYS	1	0.951	0.979	6.744	1.725	1.725	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.880	-0.934	1.750	-15.378	-20.419	15.898	-6.219	-4.638	-0.053
6	A	6	LEU	0	0.043	0.034	4.859	0.663	0.663	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.014	0.017	5.673	0.420	0.420	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.012	0.003	7.682	0.256	0.256	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.867	-0.915	5.839	-0.458	-0.458	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.014	-0.011	8.404	0.249	0.249	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.960	0.973	10.828	0.642	0.642	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.081	-0.031	11.271	0.121	0.121	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.086	0.027	9.043	0.076	0.076	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.005	0.011	14.020	0.050	0.050	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.019	-0.007	16.184	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.908	0.956	14.920	0.327	0.327	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.014	0.000	17.953	0.038	0.038	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.029	-0.013	20.357	0.019	0.019	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.874	-0.936	21.193	-0.168	-0.168	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.030	-0.008	21.470	0.018	0.018	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.032	-0.009	24.164	0.012	0.012	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.899	-0.969	25.398	-0.145	-0.145	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.044	-0.010	27.226	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.020	-0.002	27.057	0.010	0.010	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.027	-0.006	30.189	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.052	-0.036	31.971	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.021	0.008	33.252	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.043	-0.013	34.836	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.748	0.821	37.364	0.025	0.025	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.041	0.019	38.700	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.048	0.037	41.292	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.808	0.914	43.059	0.035	0.035	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.002	0.025	44.160	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.003	-0.005	37.588	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.061	0.036	39.774	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.014	-0.029	36.115	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.005	0.010	37.865	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.023	-0.012	39.799	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.018	0.016	34.332	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	HIS	0	0.009	-0.014	31.755	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.018	0.010	36.697	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.947	0.982	34.272	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.017	0.009	39.941	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.910	-0.966	43.159	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.045	-0.023	44.671	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.027	-0.024	45.206	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.017	0.003	46.040	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.004	0.016	41.034	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.034	0.012	38.977	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.026	-0.007	38.647	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.006	-0.001	35.996	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.059	0.027	38.783	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.001	-0.009	36.151	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.032	-0.009	36.261	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.053	-0.023	40.215	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.036	-0.021	43.155	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.044	-0.018	42.677	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.016	0.010	42.759	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.007	0.002	42.954	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.045	0.004	44.198	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.049	-0.006	45.942	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.807	-0.893	48.528	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.023	-0.051	46.978	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.916	0.958	48.030	0.046	0.046	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.009	0.015	50.105	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.007	0.002	44.230	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.032	-0.009	47.906	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.016	-0.007	46.369	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.030	0.001	47.512	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.006	-0.020	47.306	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.018	0.008	46.582	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.810	-0.893	49.595	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.043	0.011	51.307	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.006	-0.026	53.110	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.031	0.022	47.932	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.036	0.022	49.436	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.839	0.929	51.176	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.004	-0.017	48.924	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.042	0.037	46.172	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.814	-0.915	47.770	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.748	0.872	50.183	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.062	0.039	44.848	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.045	-0.018	45.292	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.800	0.921	45.916	0.008	0.008	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.807	-0.932	45.556	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.050	0.034	42.575	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.856	-0.936	42.287	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.016	-0.047	41.728	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.017	0.030	45.388	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.011	-0.003	46.032	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.015	-0.016	50.178	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.020	-0.012	50.505	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.005	0.024	53.210	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.010	-0.031	55.592	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.919	0.955	56.587	0.022	0.022	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.010	0.011	56.786	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.892	-0.945	52.262	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.052	0.002	51.227	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.042	0.005	50.244	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.015	-0.006	51.454	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.014	-0.011	48.152	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.051	0.020	50.621	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.037	-0.008	46.884	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.062	-0.017	50.072	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.001	-0.008	50.131	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.025	0.012	44.891	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.053	0.016	49.075	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.909	-0.977	48.315	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-1.004	-0.993	46.781	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	110	ARG	0	0.168	0.093	44.622	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.960	1.000	43.515	0.039	0.039	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.915	0.968	43.398	0.023	0.023	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.923	-0.987	41.234	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.005	0.014	39.365	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.022	0.014	38.305	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.888	0.954	37.803	0.025	0.025	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.032	0.020	35.473	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.021	0.025	33.708	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.945	0.963	32.741	0.061	0.061	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.032	-0.004	31.647	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.065	0.017	29.351	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.009	-0.004	28.021	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.873	-0.950	27.544	-0.103	-0.103	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.927	-0.959	25.848	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.006	0.011	23.878	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.757	0.854	22.693	0.093	0.093	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.028	-0.003	22.085	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.016	0.014	19.601	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.038	0.011	18.075	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.913	0.948	17.865	0.104	0.104	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.021	0.003	16.807	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.023	0.030	13.047	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.879	0.946	13.093	0.184	0.184	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.902	0.948	13.915	0.024	0.024	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.922	-0.963	10.195	-0.093	-0.093	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.010	0.005	9.396	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.001	-0.011	9.881	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.925	-0.950	10.392	-0.045	-0.045	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.816	0.873	4.714	0.356	0.473	-0.001	-0.002	-0.114	0.000
140	A	140	LEU	0	0.015	0.019	7.177	-0.034	-0.034	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.957	0.985	9.143	0.038	0.038	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.853	0.918	7.271	-0.196	-0.196	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.104	0.055	4.121	-0.123	0.122	0.001	-0.042	-0.204	0.000
144	A	144	ALA	0	0.034	0.020	7.150	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.904	0.946	10.689	-0.111	-0.111	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.994	-0.997	6.085	1.758	1.758	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.028	-0.021	6.560	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.080	-0.020	10.142	-0.077	-0.077	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.018	0.006	10.026	-0.048	-0.048	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.004	-0.005	14.068	0.077	0.077	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.932	-0.988	16.679	-0.223	-0.223	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.843	-0.932	18.458	-0.294	-0.294	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.917	-0.953	14.352	-0.606	-0.606	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.038	-0.013	13.606	-0.081	-0.081	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.965	0.981	14.626	0.208	0.208	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.832	0.921	15.899	0.557	0.557	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.035	0.001	11.424	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.912	-0.968	13.301	-0.332	-0.332	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.011	0.001	15.332	0.017	0.017	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.883	-0.927	12.812	-0.619	-0.619	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.004	-0.003	10.293	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	GLN	0	0.007	0.009	14.196	0.057	0.057	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.938	0.981	16.945	0.543	0.543	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.021	-0.003	12.867	0.012	0.012	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.017	-0.045	16.684	0.039	0.039	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.877	-0.950	18.369	-0.224	-0.224	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.948	-0.965	19.555	-0.361	-0.361	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.019	-0.022	17.069	0.016	0.016	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.037	0.003	21.410	0.026	0.026	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.046	0.031	23.793	0.018	0.018	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.890	0.948	23.955	0.196	0.196	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.004	-0.007	24.372	0.014	0.014	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.817	-0.908	26.164	-0.122	-0.122	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.017	-0.003	28.962	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.021	-0.015	26.633	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.000	0.002	30.350	0.009	0.009	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.876	-0.954	32.162	-0.096	-0.096	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.966	0.992	32.747	0.118	0.118	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.888	0.963	34.504	0.077	0.077	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.931	-0.979	36.243	-0.066	-0.066	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.037	-0.021	38.287	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.935	-0.962	37.344	-0.074	-0.074	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.017	-0.012	38.152	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.124	-0.045	42.031	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.025	-0.012	44.336	0.001	0.001	0.000	0.000	0.000	0.000

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