FMO DATABASE

FMODB ID: MVG3Z

Calculation Name: 1ILW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ILW

Chain ID: A

ChEMBL ID:

UniProt ID: O58727

Base Structure: X-ray

Registration Date: 2023-09-20

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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1968910.164834
FMO2-HF: Nuclear repulsion	1898642.317131
FMO2-HF: Total energy	-70267.847703
FMO2-MP2: Total energy	-70473.423691

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-15.799	-8.254	11.905	-8.046	-11.406	-0.054

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.008

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	4	GLU	-1	-0.814	-0.894	2.595	-2.448	0.355	0.218	-1.315	-1.707	0.005
4	A	5	ALA	0	0.042	0.019	2.666	-1.716	-0.423	0.754	-0.866	-1.181	-0.011
5	A	6	LEU	0	-0.037	0.002	5.284	0.242	0.273	-0.001	-0.002	-0.028	0.000
6	A	7	ILE	0	-0.005	-0.015	8.724	-0.070	-0.070	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.018	-0.010	11.513	0.079	0.079	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.009	-0.018	14.663	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.723	-0.833	17.466	-0.237	-0.237	0.000	0.000	0.000	0.000
10	A	11	MET	0	0.005	0.039	18.774	0.027	0.027	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.031	-0.045	20.727	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.819	0.873	23.366	0.124	0.124	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.739	-0.884	26.704	-0.111	-0.111	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.036	-0.007	24.567	0.007	0.007	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.019	0.015	23.899	0.003	0.003	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.042	-0.032	28.420	0.005	0.005	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.001	0.007	31.984	0.002	0.002	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.030	0.005	30.912	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.025	-0.026	31.955	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.078	-0.049	29.849	0.004	0.004	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.038	0.009	30.295	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.031	0.003	26.644	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.006	-0.011	29.685	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.877	-0.943	29.881	-0.088	-0.088	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.029	0.024	26.292	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.763	-0.904	25.322	-0.100	-0.100	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.805	0.891	25.886	0.082	0.082	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.005	0.019	21.026	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.009	0.024	21.236	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.010	-0.008	20.377	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.826	0.917	18.975	0.097	0.097	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.039	0.004	16.217	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.022	-0.004	15.608	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.858	-0.898	15.799	-0.088	-0.088	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.041	-0.051	13.048	0.018	0.018	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.028	0.008	11.375	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.877	0.964	10.823	0.079	0.079	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.856	0.911	11.447	0.112	0.112	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.013	-0.024	6.747	0.069	0.069	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.997	1.013	6.949	0.134	0.134	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.908	-0.969	8.022	0.021	0.021	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.753	0.878	6.606	0.080	0.080	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.000	0.014	5.228	0.310	0.310	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.064	-0.026	2.392	-2.201	-0.229	1.360	-1.405	-1.928	-0.009
45	A	46	LEU	0	0.026	0.012	2.627	-2.509	-0.799	0.907	-0.400	-2.217	-0.004
46	A	47	ILE	0	0.017	0.004	3.539	0.456	0.541	0.021	0.028	-0.135	0.000
47	A	48	VAL	0	-0.007	0.000	7.315	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.012	0.013	10.061	0.071	0.071	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.046	-0.050	13.828	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.886	0.944	16.793	0.263	0.263	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.766	-0.874	20.285	-0.195	-0.195	0.000	0.000	0.000	0.000
52	A	53	TRP	0	0.008	-0.006	22.402	0.005	0.005	0.000	0.000	0.000	0.000
53	A	54	HIS	1	0.883	0.961	24.458	0.159	0.159	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.011	0.028	27.899	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.729	-0.853	30.692	-0.096	-0.096	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.025	-0.018	34.165	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	HIS	0	0.046	0.047	28.889	0.005	0.005	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.007	0.005	31.322	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.037	-0.027	30.882	0.003	0.003	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.046	-0.029	30.884	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.900	0.943	35.420	0.091	0.091	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.883	-0.943	37.205	-0.087	-0.087	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.742	0.845	35.428	0.100	0.100	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.011	-0.001	39.748	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.033	0.034	36.091	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.008	-0.013	34.132	0.004	0.004	0.000	0.000	0.000	0.000
67	A	68	TRP	0	-0.039	-0.003	30.912	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.015	0.009	34.258	0.004	0.004	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.843	0.883	33.762	0.088	0.088	0.000	0.000	0.000	0.000
70	A	71	HIS	1	0.842	0.922	27.887	0.143	0.143	0.000	0.000	0.000	0.000
71	A	72	CYS	0	-0.064	-0.029	25.126	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.020	0.012	27.503	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.021	-0.020	26.387	0.009	0.009	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.026	-0.025	26.770	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.035	-0.013	28.239	0.010	0.010	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.054	0.007	28.255	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.020	0.027	28.534	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.012	-0.008	25.255	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.800	-0.862	23.589	-0.134	-0.134	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.003	-0.005	17.273	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.036	-0.019	21.235	0.017	0.017	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.007	-0.006	17.141	0.007	0.007	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.870	-0.927	17.115	-0.142	-0.142	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.067	-0.042	12.676	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.032	-0.004	9.856	0.046	0.046	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.915	-0.970	12.468	-0.206	-0.206	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.940	-0.970	7.564	-0.506	-0.506	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.037	-0.007	8.451	-0.165	-0.165	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.005	-0.011	7.824	0.077	0.077	0.000	0.000	0.000	0.000
90	A	91	ILE	0	0.001	-0.002	10.773	0.009	0.009	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.025	-0.010	11.950	0.031	0.031	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.007	-0.001	15.371	0.041	0.041	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.803	0.899	19.138	0.238	0.238	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.022	-0.018	21.202	0.016	0.016	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.038	0.013	22.393	0.008	0.008	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.909	-0.956	25.376	-0.148	-0.148	0.000	0.000	0.000	0.000
97	A	98	PRO	0	-0.009	-0.018	28.618	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.757	-0.862	31.598	-0.100	-0.100	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.807	0.921	23.234	0.210	0.210	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.842	-0.913	27.798	-0.143	-0.143	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.024	-0.029	22.246	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.052	-0.030	23.746	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.009	-0.028	19.435	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.018	-0.005	16.460	0.008	0.008	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.028	-0.016	12.791	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.820	-0.889	17.422	-0.205	-0.205	0.000	0.000	0.000	0.000
107	A	108	GLY	0	-0.027	0.002	20.522	0.020	0.020	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.004	-0.022	16.220	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.827	-0.932	13.739	-0.386	-0.386	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.001	0.026	10.307	-0.085	-0.085	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.013	-0.007	10.779	-0.138	-0.138	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.891	0.957	11.934	0.312	0.312	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.045	0.021	7.547	-0.083	-0.083	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.022	0.021	6.309	-0.274	-0.274	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.844	0.906	5.927	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	117	GLY	0	-0.023	-0.002	7.019	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.052	-0.032	2.400	-0.485	0.672	0.531	-0.467	-1.220	-0.001
118	A	119	GLY	0	0.015	0.015	1.892	-7.189	-9.397	8.106	-3.470	-2.428	-0.034
119	A	120	VAL	0	-0.072	-0.017	3.450	-0.130	0.412	0.010	-0.136	-0.416	0.000
120	A	121	LYS	1	0.832	0.891	5.229	1.019	1.179	-0.001	-0.013	-0.146	0.000
121	A	122	ARG	1	0.774	0.878	6.817	0.376	0.376	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.001	-0.010	6.917	-0.274	-0.274	0.000	0.000	0.000	0.000
123	A	124	TYR	0	0.002	0.007	8.210	0.165	0.165	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.001	0.007	11.080	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	126	CYS	0	-0.050	-0.011	13.911	0.056	0.056	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.049	0.019	16.392	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.003	0.000	19.103	0.022	0.022	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.014	0.007	22.003	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.026	-0.066	22.998	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.732	-0.876	23.778	-0.145	-0.145	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.016	-0.009	25.416	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	CYS	0	-0.008	-0.011	21.383	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.011	0.035	18.775	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.887	0.911	19.394	0.140	0.140	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.022	-0.003	21.151	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	137	THR	0	0.022	-0.008	15.248	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.015	0.005	16.445	-0.047	-0.047	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.006	-0.007	17.492	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.774	-0.865	18.138	-0.286	-0.286	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.018	-0.011	13.388	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.002	-0.002	15.015	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.796	0.904	17.250	0.284	0.284	0.000	0.000	0.000	0.000
143	A	144	HIS	0	0.006	0.002	14.405	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.008	0.012	14.878	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	146	PHE	0	-0.048	-0.013	9.224	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.849	-0.924	11.479	-0.175	-0.175	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.029	-0.007	11.624	-0.052	-0.052	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.063	-0.061	11.931	0.098	0.098	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.012	-0.007	14.298	-0.038	-0.038	0.000	0.000	0.000	0.000
150	A	151	LEU	0	0.013	0.000	12.747	0.034	0.034	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.925	0.942	17.026	0.103	0.103	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.813	-0.896	19.514	-0.118	-0.118	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.014	-0.012	17.660	0.006	0.006	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.006	0.007	19.180	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.871	0.944	21.533	0.120	0.120	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.045	0.016	24.910	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.048	-0.031	27.374	0.008	0.008	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.795	0.875	30.930	0.117	0.117	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.066	0.032	31.256	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.821	-0.894	31.724	-0.078	-0.078	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.819	-0.893	30.750	-0.105	-0.105	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.904	-0.949	26.842	-0.136	-0.136	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.898	-0.952	27.291	-0.093	-0.093	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.877	0.927	28.530	0.080	0.080	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.011	0.008	25.352	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.024	-0.022	22.289	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.932	-0.967	24.853	-0.098	-0.098	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.789	-0.850	26.070	-0.157	-0.157	0.000	0.000	0.000	0.000
169	A	170	MET	0	-0.006	0.001	20.950	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.970	0.984	22.338	0.098	0.098	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.100	-0.059	23.756	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.880	0.926	22.874	0.175	0.175	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.029	0.024	20.855	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.044	-0.015	17.168	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.858	0.940	15.504	0.275	0.275	0.000	0.000	0.000	0.000
176	A	177	ILE	0	-0.014	-0.004	17.280	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.024	-0.008	15.335	0.021	0.021	0.000	0.000	0.000	0.000
178	A	179	GLN	0	0.023	0.023	17.912	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	180	PHE	0	0.020	0.033	11.646	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)