FMO DATABASE

FMODB ID: V5QK1

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	OptAll
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	-1798651.016047
FMO2-HF: Nuclear repulsion	1726161.294405
FMO2-HF: Total energy	-72489.721642
FMO2-MP2: Total energy	-72705.355421

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.
-10.935	-12.611	11.52	-5.27	-4.573	-0.036

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 : -0.018 / q_NPA : -0.012

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	0.066	0.012	3.884	-0.827	1.151	-0.011	-1.090	-0.877	0.006
4	A	4	LYS	1	0.942	0.984	6.531	2.043	2.043	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.773	-0.855	1.813	-12.808	-17.085	11.531	-4.107	-3.147	-0.042
6	A	6	LEU	0	0.021	0.029	4.705	0.842	0.988	-0.001	-0.009	-0.136	0.000
7	A	7	TYR	0	0.034	0.019	5.981	0.554	0.554	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.009	0.001	7.916	0.291	0.291	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.821	-0.893	5.520	0.604	0.604	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.006	-0.018	8.707	0.185	0.185	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.960	0.976	11.229	0.332	0.332	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.054	-0.017	11.512	0.060	0.060	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.036	0.000	8.967	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.026	0.018	14.031	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.034	-0.023	16.485	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.788	0.885	15.429	-0.115	-0.115	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.006	-0.006	17.612	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.024	-0.008	20.071	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.757	-0.865	20.141	0.096	0.096	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	0.002	21.738	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.010	0.012	24.129	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.857	-0.942	26.012	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.029	-0.010	26.974	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.000	-0.009	27.753	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.033	-0.016	29.934	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.042	-0.020	31.570	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.038	-0.004	32.745	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.033	-0.013	34.450	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.735	0.825	37.068	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.029	-0.013	38.800	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.010	-0.001	41.225	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.796	0.872	43.258	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.002	0.019	44.347	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.012	0.014	38.089	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.089	0.031	40.130	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.018	-0.021	35.807	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.013	0.004	37.471	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.029	0.003	39.473	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.022	0.002	34.071	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	HIS	0	0.036	0.010	31.693	0.010	0.010	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.014	0.013	36.656	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.937	0.975	34.960	-0.123	-0.123	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.017	-0.010	40.213	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.867	-0.931	43.441	0.088	0.088	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.057	-0.064	44.691	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.046	-0.029	45.465	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.036	0.036	46.250	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.017	-0.003	41.313	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	HIS	0	-0.048	-0.033	39.598	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.010	0.003	38.923	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.005	0.009	35.712	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.039	0.014	38.577	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.051	-0.049	35.866	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.024	-0.006	35.378	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.052	-0.019	39.935	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.026	-0.005	43.114	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.043	-0.025	42.747	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.000	0.007	42.217	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.017	-0.011	42.973	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.047	0.019	44.795	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.040	-0.013	46.490	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.748	-0.874	49.535	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.044	-0.027	47.281	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.888	0.952	48.399	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.041	-0.017	50.025	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.007	0.000	44.325	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.016	-0.009	47.856	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.004	-0.016	45.811	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.013	0.000	47.719	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.015	-0.036	47.286	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.021	0.014	46.472	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.760	-0.828	49.283	0.050	0.050	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.078	0.031	51.019	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.027	-0.037	52.895	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.057	0.031	47.537	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.009	0.013	49.249	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.848	0.914	51.094	-0.039	-0.039	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.013	-0.006	48.635	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.041	0.015	45.706	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.825	-0.910	47.897	0.034	0.034	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.839	0.910	50.471	-0.046	-0.046	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.065	0.048	45.161	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.043	-0.010	45.280	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.757	0.878	46.434	-0.053	-0.053	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.842	-0.926	46.050	0.058	0.058	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.042	0.011	42.618	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.844	-0.906	42.691	0.042	0.042	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.029	0.013	41.696	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.018	0.035	45.543	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.016	-0.013	46.013	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.027	-0.015	50.094	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.024	-0.011	50.203	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.010	0.010	52.938	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.027	-0.037	55.337	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.903	0.957	56.210	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.019	0.005	56.986	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.853	-0.918	52.391	0.025	0.025	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.017	0.008	51.514	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.055	-0.010	49.488	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	TYR	0	0.005	-0.005	51.385	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.003	-0.005	47.897	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.019	0.019	50.963	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.027	-0.016	47.102	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.032	-0.006	49.810	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.005	-0.008	49.855	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.021	-0.008	44.686	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.025	0.006	48.579	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.791	-0.905	48.147	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.866	-0.904	47.625	0.014	0.014	0.000	0.000	0.000	0.000
110	A	110	ARG	0	0.118	0.075	44.771	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.814	0.908	43.387	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.826	0.902	42.801	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.846	-0.921	40.660	0.027	0.027	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.028	-0.005	38.914	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.024	0.011	37.879	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.837	0.909	37.116	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.023	0.020	34.735	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.001	0.008	33.127	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.853	0.898	32.177	0.025	0.025	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.026	0.004	30.890	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.060	0.019	28.728	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.008	-0.002	27.355	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.769	-0.852	26.532	-0.065	-0.065	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.895	-0.954	25.270	0.051	0.051	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.030	0.019	23.030	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.774	0.850	21.955	0.045	0.045	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.030	-0.020	21.779	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.019	0.020	18.938	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.001	-0.003	17.500	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.841	0.888	17.320	0.044	0.044	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.018	-0.007	16.124	-0.036	-0.036	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.020	0.021	12.239	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.795	0.873	12.527	0.201	0.201	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.797	0.891	13.023	-0.056	-0.056	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.820	-0.904	9.867	0.060	0.060	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.002	0.005	8.889	-0.118	-0.118	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.020	-0.001	9.551	-0.242	-0.242	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.884	-0.937	10.135	-0.311	-0.311	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.828	0.895	4.411	-0.509	-0.354	-0.001	-0.005	-0.148	0.000
140	A	140	LEU	0	0.000	0.009	6.885	-0.375	-0.375	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.871	0.934	9.123	0.323	0.323	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.808	0.898	6.525	0.618	0.618	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.044	0.019	3.782	-0.076	0.246	0.002	-0.059	-0.265	0.000
144	A	144	ALA	0	0.036	0.009	6.901	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.940	0.972	10.535	0.525	0.525	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.926	-0.955	5.396	-0.737	-0.737	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.026	-0.022	6.756	0.026	0.026	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.075	-0.026	10.301	0.125	0.125	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.024	0.007	10.158	0.013	0.013	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.023	-0.045	14.232	0.125	0.125	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.845	-0.926	16.602	-0.500	-0.500	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.889	-0.950	18.279	-0.537	-0.537	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.851	-0.888	14.156	-1.081	-1.081	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.055	-0.037	13.590	-0.138	-0.138	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.875	0.933	14.598	0.484	0.484	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.839	0.918	15.754	0.760	0.760	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.011	-0.017	11.637	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.836	-0.925	13.656	-0.619	-0.619	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.010	0.002	15.507	0.065	0.065	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.847	-0.897	13.260	-0.623	-0.623	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.000	-0.003	10.532	0.055	0.055	0.000	0.000	0.000	0.000
162	A	162	GLN	0	0.013	0.041	14.613	0.080	0.080	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.819	0.919	16.761	0.597	0.597	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.028	0.012	13.274	0.044	0.044	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.024	-0.048	16.987	0.063	0.063	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.798	-0.892	18.596	-0.215	-0.215	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.916	-0.959	19.383	-0.328	-0.328	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.010	-0.013	17.497	0.035	0.035	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.043	-0.006	21.506	0.031	0.031	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.041	0.026	24.162	0.021	0.021	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.845	0.923	24.006	0.078	0.078	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.030	0.002	24.499	0.018	0.018	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.819	-0.903	26.451	-0.068	-0.068	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.037	-0.011	29.197	0.013	0.013	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.047	-0.024	26.947	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.024	0.016	30.701	0.009	0.009	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.776	-0.870	32.447	-0.056	-0.056	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.818	0.899	33.657	0.064	0.064	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.879	0.926	34.248	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.838	-0.909	36.245	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.063	-0.048	38.078	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.801	-0.882	36.797	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.014	0.009	38.222	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.014	-0.004	42.002	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.039	-0.009	44.109	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)