FMO DATABASE

FMODB ID: GNJR1

Calculation Name: 3FRR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FRR

Chain ID: A

ChEMBL ID:

UniProt ID: P53990

Base Structure: X-ray

Registration Date: 2023-06-19

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1962413.009077
FMO2-HF: Nuclear repulsion	1888109.522031
FMO2-HF: Total energy	-74303.487047
FMO2-MP2: Total energy	-74520.126305

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:LEU)

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

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.
-0.75	1.261	-0.009	-1.117	-0.885	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.001

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	SER	0	0.012	-0.001	3.767	-0.721	1.290	-0.009	-1.117	-0.885	0.002
4	A	5	GLY	0	0.013	0.010	5.878	-0.244	-0.244	0.000	0.000	0.000	0.000
5	A	6	PHE	0	-0.017	-0.003	8.253	-0.021	-0.021	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.963	0.971	10.986	0.219	0.219	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.051	0.034	13.797	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.712	-0.840	16.792	0.044	0.044	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.857	0.928	16.738	0.034	0.034	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.009	0.020	17.520	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.841	0.886	19.291	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.015	-0.002	22.149	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	14	ASN	0	0.026	0.002	19.611	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.027	0.018	22.422	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.863	0.927	24.942	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.029	-0.011	24.949	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.020	0.008	25.157	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.011	0.004	28.150	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	ASN	0	0.004	-0.006	31.024	0.002	0.002	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.832	0.911	30.077	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.008	0.003	29.964	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.838	0.910	33.557	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.046	-0.014	35.607	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.031	-0.020	33.069	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	26	GLH	0	0.047	-0.002	35.818	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.848	0.925	39.152	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.956	0.973	39.394	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.776	0.868	36.001	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.043	0.016	41.542	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.860	-0.920	44.514	0.002	0.002	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.073	-0.032	42.168	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.069	0.035	44.834	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	GLN	0	0.035	0.025	46.500	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.923	0.958	48.579	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.024	0.015	47.061	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.897	0.925	47.891	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.825	0.912	51.723	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.794	-0.854	50.298	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.007	-0.001	50.502	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.036	0.021	53.945	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.798	-0.883	56.821	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.143	-0.101	51.964	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.025	0.019	56.729	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.005	0.010	59.477	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.021	0.007	61.488	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.043	0.013	61.767	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.778	0.901	57.300	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.730	-0.885	56.713	0.005	0.005	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.822	-0.903	54.066	0.006	0.006	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.858	0.922	52.796	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.002	0.010	51.903	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.783	0.864	51.531	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.002	0.005	47.635	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.840	0.897	47.328	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.002	-0.007	47.158	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.787	-0.886	43.647	0.010	0.010	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.044	-0.012	40.347	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.035	-0.016	42.663	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	ILE	0	0.004	0.017	43.265	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.799	0.878	38.422	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.784	-0.896	38.779	0.007	0.007	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.785	-0.864	40.391	0.012	0.012	0.000	0.000	0.000	0.000
63	A	64	TYR	0	0.000	0.001	38.903	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.002	0.001	33.735	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.013	-0.005	36.481	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.732	-0.855	37.943	0.024	0.024	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.012	-0.009	33.805	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	MET	0	-0.069	-0.035	33.187	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.884	-0.939	33.618	0.023	0.023	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.017	-0.008	32.172	0.003	0.003	0.000	0.000	0.000	0.000
71	A	72	LEU	0	0.002	-0.009	27.945	0.005	0.005	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.785	-0.846	29.728	0.024	0.024	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.021	0.012	31.396	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	TYR	0	-0.034	-0.040	27.594	0.003	0.003	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.071	-0.039	26.681	0.006	0.006	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.801	-0.897	27.368	0.039	0.039	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.013	0.019	28.555	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.012	-0.017	22.213	0.008	0.008	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.061	-0.029	24.662	0.006	0.006	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.013	0.015	26.646	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.875	0.929	26.471	-0.071	-0.071	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.015	0.016	19.510	0.014	0.014	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.027	0.014	21.981	0.012	0.012	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.027	0.021	21.811	0.018	0.018	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.014	0.021	18.051	0.024	0.024	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.038	-0.025	17.445	0.022	0.022	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.057	-0.030	17.418	0.016	0.016	0.000	0.000	0.000	0.000
88	A	89	MET	0	0.019	0.031	18.618	0.015	0.015	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.847	0.895	14.081	-0.341	-0.341	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.765	-0.866	15.497	0.347	0.347	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.019	0.004	18.159	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.810	-0.916	19.662	0.122	0.122	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.034	-0.022	23.357	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.034	0.024	26.081	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.037	-0.034	23.116	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.008	0.010	23.057	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.767	-0.827	24.111	0.063	0.063	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.028	0.013	25.805	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.009	-0.010	19.343	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.030	0.000	21.788	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.024	0.003	22.766	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.013	-0.003	23.240	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.061	-0.035	17.915	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	105	TRP	0	0.002	-0.001	21.499	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.060	0.032	24.281	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.015	0.010	22.078	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.067	-0.039	22.040	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.814	0.904	24.230	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.063	0.039	27.135	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.035	-0.016	22.545	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.005	0.004	26.321	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.856	-0.914	29.328	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.005	0.000	27.473	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.070	0.043	25.033	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.881	-0.962	23.437	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.033	0.006	22.728	0.004	0.004	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.856	0.925	17.041	0.026	0.026	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.020	0.000	17.916	0.004	0.004	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.003	-0.004	17.941	0.006	0.006	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.053	0.030	18.595	0.016	0.016	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.840	-0.904	14.777	0.010	0.010	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.030	-0.020	12.404	0.031	0.031	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.037	0.020	14.377	0.034	0.034	0.000	0.000	0.000	0.000
124	A	125	CYS	0	-0.058	-0.009	13.236	0.027	0.027	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.059	-0.031	10.094	0.042	0.042	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.767	0.896	10.097	-0.236	-0.236	0.000	0.000	0.000	0.000
127	A	128	TYR	0	0.012	-0.004	12.496	0.047	0.047	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.005	0.018	10.302	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.977	0.967	8.826	-0.105	-0.105	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.835	-0.916	10.671	0.189	0.189	0.000	0.000	0.000	0.000
131	A	132	TYR	0	0.071	0.027	14.023	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.078	0.016	15.043	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.758	0.856	13.374	-0.148	-0.148	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.042	0.030	18.114	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	136	CYS	0	-0.015	0.018	19.633	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.885	0.935	15.802	-0.077	-0.077	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.002	-0.023	22.410	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	139	ASN	0	0.058	0.031	24.295	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	GLN	0	0.030	0.037	22.808	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.073	-0.033	20.383	0.006	0.006	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.023	0.023	23.511	0.004	0.004	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.047	-0.032	24.647	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	VAL	0	-0.049	-0.034	25.377	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	ASN	0	0.024	-0.005	27.644	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.848	-0.936	31.188	0.050	0.050	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.913	0.955	33.842	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.019	0.014	29.697	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	MET	0	-0.046	-0.025	30.266	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	HIS	0	-0.023	-0.007	32.801	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.746	0.863	36.104	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.030	-0.016	30.672	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.044	-0.038	33.026	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.048	-0.035	32.805	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.873	-0.893	35.756	0.023	0.023	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.020	0.021	38.943	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	PRO	0	-0.013	-0.009	42.524	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.047	0.025	43.917	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.879	0.928	46.923	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.046	0.015	50.150	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.031	-0.016	45.550	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.015	0.012	48.075	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.719	-0.832	50.380	0.008	0.008	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.966	0.974	52.324	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	165	TYR	0	-0.058	-0.063	46.314	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.010	0.008	52.022	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.025	0.012	54.813	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.810	-0.891	54.195	0.010	0.010	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.039	-0.014	51.244	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.018	0.006	55.745	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.818	0.892	58.851	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.093	-0.050	56.780	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	TYR	0	-0.055	-0.051	54.318	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.065	-0.016	60.281	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.043	-0.002	59.746	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.013	-0.012	62.685	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	TYR	0	-0.044	-0.059	56.503	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.932	-0.955	61.543	0.006	0.006	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.039	-0.012	58.448	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.782	-0.893	56.674	0.009	0.009	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.001	-0.015	58.718	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.010	0.017	58.207	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.022	0.012	53.675	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	MET	0	-0.059	-0.049	56.007	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.053	-0.009	58.161	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.944	-0.971	55.578	0.013	0.013	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.107	-0.040	54.061	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:2:LEU)