FMO DATABASE

FMODB ID: P5LZX

Calculation Name: 3VOR-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VOR

Chain ID: A

ChEMBL ID:

UniProt ID: Q59393

Base Structure: X-ray

Registration Date: 2017-11-21

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	181
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1766427.893601
FMO2-HF: Nuclear repulsion	1699641.3706
FMO2-HF: Total energy	-66786.523001
FMO2-MP2: Total energy	-66980.336132

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:GLY)

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

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.
-97.983	-95.669	3.817	-3.393	-2.738	-0.031

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.848 / q_NPA : 0.910

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	ASP	-1	-0.843	-0.908	3.809	-46.802	-46.252	0.000	-0.304	-0.246	-0.001
4	A	4	SER	0	-0.070	-0.039	5.464	8.221	8.221	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.961	0.961	7.091	20.102	20.102	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.057	0.029	9.120	-1.081	-1.081	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.003	0.014	4.344	-0.255	-0.179	-0.001	-0.020	-0.054	0.000
8	A	8	SER	0	0.000	0.000	6.541	0.332	0.332	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.885	-0.940	7.570	-20.175	-20.175	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.009	0.013	9.867	1.525	1.525	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.013	-0.010	6.468	1.626	1.626	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.002	0.009	9.796	1.972	1.972	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.048	0.027	11.894	1.484	1.484	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.078	-0.047	12.153	1.347	1.347	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.024	-0.021	11.315	1.904	1.904	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.036	0.015	15.304	0.921	0.921	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.029	0.016	17.560	1.179	1.179	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.811	0.910	15.856	18.889	18.889	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.018	-0.012	19.203	0.845	0.845	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.058	0.031	21.556	0.779	0.779	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.023	-0.002	22.531	0.833	0.833	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.799	0.895	22.430	13.729	13.729	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.875	-0.936	25.620	-10.583	-10.583	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.067	-0.029	27.484	0.502	0.502	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.009	-0.042	27.263	0.249	0.249	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.043	0.039	27.021	-0.220	-0.220	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.918	0.949	29.570	9.605	9.605	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.921	-0.952	32.881	-9.053	-9.053	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.083	-0.039	32.516	0.260	0.260	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.895	0.933	31.220	8.925	8.925	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.008	0.000	26.395	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.010	-0.001	28.150	0.285	0.285	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.865	-0.919	29.089	-9.878	-9.878	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.008	-0.021	24.966	-0.109	-0.109	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.006	0.011	28.437	0.357	0.357	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.008	0.001	27.173	-0.399	-0.399	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.002	-0.007	23.446	0.332	0.332	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.010	-0.008	23.025	-0.089	-0.089	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.006	0.005	26.039	0.077	0.077	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.063	-0.013	26.062	0.292	0.292	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.055	0.025	26.871	-0.315	-0.315	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.011	-0.005	26.074	-0.067	-0.067	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.927	-0.966	27.459	-9.725	-9.725	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.036	0.008	30.806	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.002	0.019	24.798	0.112	0.112	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.922	0.956	28.883	10.181	10.181	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.036	-0.024	31.400	0.185	0.185	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.853	-0.896	31.717	-9.314	-9.314	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.012	0.000	33.251	-0.182	-0.182	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.051	-0.048	33.356	0.113	0.113	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.005	0.001	32.721	0.059	0.059	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.002	0.019	26.854	-0.301	-0.301	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.048	0.023	25.338	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.054	0.014	21.800	0.043	0.043	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.026	0.013	25.050	0.011	0.011	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.025	0.047	28.372	0.103	0.103	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.004	-0.010	23.897	0.168	0.168	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.017	-0.009	25.493	0.089	0.089	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.107	-0.057	27.843	0.482	0.482	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.073	-0.031	29.962	0.339	0.339	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.039	-0.015	29.587	0.124	0.124	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.785	0.888	26.247	10.670	10.670	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.015	0.022	20.592	-0.526	-0.526	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.015	0.009	23.076	0.572	0.572	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.012	-0.023	22.678	-0.477	-0.477	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.905	-0.959	19.266	-16.244	-16.244	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.831	-0.911	18.122	-16.232	-16.232	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.022	-0.006	18.403	-0.546	-0.546	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.919	0.966	18.433	15.595	15.595	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.051	0.036	14.228	-2.205	-2.205	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.019	-0.026	14.481	0.833	0.833	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.073	-0.036	9.195	-0.248	-0.248	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.031	-0.023	13.689	0.524	0.524	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.044	-0.018	16.922	0.905	0.905	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.749	-0.846	18.778	-13.430	-13.430	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.051	-0.042	19.196	-0.897	-0.897	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.006	0.002	15.985	0.106	0.106	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.017	0.028	19.713	0.777	0.777	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.011	-0.026	20.783	-0.699	-0.699	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.039	0.011	23.207	0.594	0.594	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.025	0.031	25.465	-0.266	-0.266	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.013	-0.004	24.640	-0.270	-0.270	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.017	-0.001	26.760	0.323	0.323	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.027	-0.016	27.308	-0.293	-0.293	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.022	-0.016	29.572	0.081	0.081	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.003	0.004	32.698	-0.069	-0.069	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.045	0.018	34.423	0.213	0.213	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.039	-0.002	33.459	0.316	0.316	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.022	0.007	35.070	-0.129	-0.129	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.028	-0.014	33.462	0.057	0.057	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.030	-0.023	29.374	-0.218	-0.218	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.893	0.935	30.209	9.332	9.332	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.041	0.024	25.881	-0.150	-0.150	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.021	-0.012	20.183	0.250	0.250	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.015	-0.006	21.173	-0.531	-0.531	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.011	0.009	16.775	0.101	0.101	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.834	-0.929	17.828	-15.300	-15.300	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.040	-0.021	11.881	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.002	-0.022	15.060	-1.422	-1.422	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.023	0.012	15.104	-0.772	-0.772	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.048	-0.010	10.672	-1.194	-1.194	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.084	0.029	10.337	0.338	0.338	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.053	0.016	10.696	-2.115	-2.115	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.949	-0.970	6.960	-31.677	-31.677	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.027	0.009	6.051	-4.672	-4.672	0.000	0.000	0.000	0.000
106		170	CYS	0	-0.057	-0.010	6.806	-4.446	-4.446	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.921	0.953	6.575	24.952	24.952	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.026	-0.011	2.240	-15.490	-14.685	3.794	-2.652	-1.948	-0.026
109	A	109	ILE	0	0.037	0.016	3.883	-6.762	-6.585	-0.001	-0.065	-0.111	-0.001
110	A	110	LEU	0	0.009	0.004	6.547	0.788	0.788	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.023	-0.013	4.469	2.484	2.498	-0.001	-0.005	-0.007	0.000
112	A	112	GLN	0	-0.089	-0.040	3.172	-0.258	0.434	0.026	-0.347	-0.372	-0.003
113	A	113	VAL	0	0.012	0.001	5.528	4.354	4.354	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.013	0.018	8.791	3.169	3.169	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.806	-0.917	10.848	-20.907	-20.907	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.036	-0.006	10.940	2.657	2.657	0.000	0.000	0.000	0.000
117	A	117	TRP	0	0.019	0.017	13.088	2.042	2.042	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.754	-0.865	16.235	-13.700	-13.700	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.000	-0.002	18.778	0.644	0.644	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.005	-0.005	13.221	-0.801	-0.801	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.006	0.005	16.513	0.544	0.544	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.022	-0.014	13.996	-1.074	-1.074	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.006	0.001	16.735	1.047	1.047	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.012	-0.019	17.621	-0.801	-0.801	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.009	0.026	19.170	0.734	0.734	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.033	0.011	18.549	-1.191	-1.191	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.024	-0.016	17.982	-0.186	-0.186	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.015	0.001	19.965	0.529	0.529	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.072	-0.036	22.160	0.737	0.737	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.032	-0.037	18.901	-0.918	-0.918	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.833	-0.935	22.825	-12.237	-12.237	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.041	-0.017	22.077	0.488	0.488	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.058	-0.030	21.899	0.456	0.456	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.045	-0.019	25.221	0.583	0.583	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.020	0.007	27.386	0.445	0.445	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.017	-0.008	28.574	0.419	0.419	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.038	-0.005	27.893	-0.419	-0.419	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.025	0.009	22.547	0.063	0.063	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.032	0.010	25.952	0.124	0.124	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.017	-0.002	22.249	-0.200	-0.200	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.003	-0.002	24.546	-0.310	-0.310	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.019	0.013	24.893	0.307	0.307	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.007	-0.002	24.818	-0.420	-0.420	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.016	0.000	20.731	0.104	0.104	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.798	-0.897	21.326	-13.668	-13.668	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.090	-0.071	18.916	-1.180	-1.180	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.021	-0.002	17.613	-0.678	-0.678	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.022	0.041	17.662	-0.844	-0.844	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.011	0.012	18.675	-0.688	-0.688	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.004	0.001	13.725	0.064	0.064	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.820	0.905	14.699	18.877	18.877	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.016	-0.006	18.419	0.155	0.155	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.037	-0.015	21.759	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.029	0.006	24.809	0.569	0.569	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.015	-0.004	25.807	-0.249	-0.249	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.060	-0.042	24.902	-0.182	-0.182	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.077	0.055	22.432	-0.396	-0.396	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.072	-0.047	19.488	-1.103	-1.103	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.002	0.001	16.448	-0.164	-0.164	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.005	0.006	14.456	-0.271	-0.271	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.014	-0.026	11.288	0.455	0.455	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.029	0.012	10.062	-2.296	-2.296	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.054	0.021	8.265	-0.494	-0.494	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.890	-0.961	9.357	-23.538	-23.538	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.835	0.932	12.815	19.958	19.958	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.013	0.018	7.541	1.065	1.065	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.029	-0.012	10.011	0.137	0.137	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.885	0.953	12.249	17.960	17.960	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.040	0.003	12.403	0.919	0.919	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.007	-0.012	13.038	-0.650	-0.650	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.036	0.041	15.490	0.940	0.940	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.023	-0.030	15.659	-1.148	-1.148	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.002	0.014	16.189	-0.725	-0.725	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.048	-0.036	13.403	0.979	0.979	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.021	0.027	14.905	-0.204	-0.204	0.000	0.000	0.000	0.000
176	A	177	ILE	0	0.014	0.008	10.377	-0.218	-0.218	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.015	-0.001	14.830	0.789	0.789	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.021	-0.002	12.850	-0.405	-0.405	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.029	0.002	16.946	0.786	0.786	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.089	-0.074	19.717	-0.708	-0.708	0.000	0.000	0.000	0.000
181	A	182	ARG	0	0.088	0.082	21.693	-0.261	-0.261	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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