FMO DATABASE

FMODB ID: 14MYZ

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	OptHSide
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	-1958620.203794
FMO2-HF: Nuclear repulsion	1884317.104268
FMO2-HF: Total energy	-74303.099526
FMO2-MP2: Total energy	-74519.851016

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.
-1.762	0.723	-0.017	-1.42	-1.048	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 : 0.011 / q_NPA : -0.003

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	0.010	0.000	3.664	-2.194	0.291	-0.017	-1.420	-1.048	0.002
4	A	5	GLY	0	0.013	0.008	6.314	-0.189	-0.189	0.000	0.000	0.000	0.000
5	A	6	PHE	0	-0.021	-0.014	8.085	0.029	0.029	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.969	0.979	11.193	0.319	0.319	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.045	0.027	13.832	0.007	0.007	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.728	-0.852	16.810	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.904	0.956	16.557	0.105	0.105	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.043	0.040	17.600	0.001	0.001	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.841	0.887	19.321	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.001	-0.009	22.079	0.000	0.000	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.034	-0.048	20.510	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.028	0.026	22.656	0.002	0.002	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.871	0.940	25.052	0.004	0.004	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.028	-0.014	25.049	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.029	0.012	25.342	0.000	0.000	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.008	0.007	28.229	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.002	-0.012	31.107	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.855	0.928	30.414	0.034	0.034	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.024	0.009	30.205	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.840	0.918	33.745	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.054	-0.021	35.672	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.042	-0.036	33.301	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	GLH	0	0.051	0.001	36.218	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.882	0.944	39.356	0.012	0.012	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.968	0.981	39.679	0.024	0.024	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.779	0.871	36.298	0.017	0.017	0.000	0.000	0.000	0.000
29	A	30	THR	0	0.022	0.009	41.794	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.893	-0.935	44.663	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.075	-0.039	42.558	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.077	0.036	45.159	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	GLN	0	0.025	0.018	46.881	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.937	0.962	49.050	0.014	0.014	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.019	0.014	47.439	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.910	0.945	47.960	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.854	0.937	52.019	0.009	0.009	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.815	-0.884	50.466	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.014	-0.011	50.756	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.022	0.012	54.100	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.822	-0.907	56.976	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.128	-0.077	52.264	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.022	0.021	56.976	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.007	0.005	59.682	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.063	-0.032	60.726	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.062	0.059	61.714	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.815	0.897	57.660	0.009	0.009	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.723	-0.879	57.085	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.902	-0.946	54.122	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.881	0.934	53.224	0.011	0.011	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.001	-0.001	52.148	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.835	0.899	51.738	0.003	0.003	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.009	0.019	47.672	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.847	0.902	47.549	0.013	0.013	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.008	-0.001	47.447	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.811	-0.899	44.013	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.043	-0.017	40.386	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.026	-0.012	42.863	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	ILE	0	0.020	0.025	43.328	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.856	0.914	38.752	0.008	0.008	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.794	-0.899	38.893	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.801	-0.869	40.551	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	64	TYR	0	0.002	-0.001	38.941	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.015	0.000	33.881	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.010	-0.003	36.437	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.761	-0.867	38.152	0.007	0.007	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.010	-0.011	33.655	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	MET	0	-0.074	-0.040	33.354	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.886	-0.934	33.901	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.018	-0.004	32.190	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.007	-0.017	28.060	0.003	0.003	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.791	-0.855	29.926	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.025	0.016	31.675	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	TYR	0	-0.033	-0.038	27.571	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.074	-0.040	26.751	0.003	0.003	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.798	-0.902	27.642	0.012	0.012	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.015	0.019	28.391	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.016	-0.014	22.227	0.006	0.006	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.055	-0.028	25.056	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.007	0.015	26.900	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.878	0.932	26.470	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.039	0.031	19.651	0.011	0.011	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.014	-0.001	22.092	0.009	0.009	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.023	0.019	22.179	0.016	0.016	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.007	0.019	17.681	0.016	0.016	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.016	-0.020	17.498	0.020	0.020	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.053	-0.030	17.415	0.024	0.024	0.000	0.000	0.000	0.000
88	A	89	MET	0	0.021	0.022	18.762	0.019	0.019	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.849	0.908	14.105	-0.329	-0.329	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.772	-0.866	15.413	0.294	0.294	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.043	-0.019	17.826	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.824	-0.928	19.549	0.099	0.099	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.021	-0.005	23.160	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.033	0.017	25.636	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.041	-0.022	23.152	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.017	0.013	23.006	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.777	-0.844	24.073	0.034	0.034	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.021	0.015	25.741	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.001	-0.006	19.309	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.016	-0.010	21.867	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.025	-0.001	22.861	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.000	0.004	23.223	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.062	-0.032	17.898	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	105	TRP	0	-0.002	-0.002	21.515	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.042	0.019	24.185	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.009	0.004	22.048	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.052	-0.031	22.092	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.818	0.902	24.410	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.066	0.038	27.348	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.032	-0.005	22.545	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.018	-0.011	26.457	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.853	-0.917	29.124	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.013	-0.003	27.657	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.075	0.044	25.482	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.910	-0.972	23.515	-0.056	-0.056	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.040	0.014	22.965	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.859	0.927	17.043	0.104	0.104	0.000	0.000	0.000	0.000
118	A	119	ILE	0	-0.029	0.000	18.041	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.017	0.004	18.112	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.050	0.027	18.787	0.009	0.009	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.846	-0.912	14.742	-0.088	-0.088	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.009	-0.004	12.964	0.008	0.008	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.026	0.017	14.347	0.024	0.024	0.000	0.000	0.000	0.000
124	A	125	CYS	0	-0.042	-0.011	13.387	0.030	0.030	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.063	-0.025	10.222	0.023	0.023	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.743	0.872	9.980	-0.167	-0.167	0.000	0.000	0.000	0.000
127	A	128	TYR	0	0.037	0.008	11.990	0.051	0.051	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.020	0.032	10.169	0.012	0.012	0.000	0.000	0.000	0.000
129	A	130	LYS	1	1.000	0.971	8.911	0.062	0.062	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.846	-0.922	10.517	0.102	0.102	0.000	0.000	0.000	0.000
131	A	132	TYR	0	0.057	0.023	13.903	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.067	0.012	14.945	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.758	0.854	12.794	-0.063	-0.063	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.025	0.030	17.809	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	136	CYS	0	0.010	0.025	19.610	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.884	0.940	15.710	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.006	-0.015	22.209	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	139	ASN	0	0.047	0.017	24.253	0.004	0.004	0.000	0.000	0.000	0.000
139	A	140	GLN	0	0.037	0.046	22.591	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.072	-0.032	20.494	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.026	0.023	23.673	0.005	0.005	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.005	-0.003	24.489	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	VAL	0	-0.060	-0.031	25.378	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	ASN	0	0.022	-0.008	27.660	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.845	-0.934	31.030	0.028	0.028	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.902	0.948	33.725	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.022	0.005	29.781	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	MET	0	-0.045	-0.023	30.063	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	150	HIS	0	-0.001	0.015	32.623	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.751	0.867	35.910	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.046	-0.026	30.857	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.008	-0.008	33.545	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.084	-0.042	33.077	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.921	-0.937	35.921	0.006	0.006	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.030	-0.013	38.852	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.019	0.009	42.240	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.029	0.016	44.115	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.981	0.982	46.995	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.040	0.022	50.106	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.027	-0.003	45.353	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.025	0.011	48.137	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.743	-0.844	50.328	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.948	0.967	52.046	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	165	TYR	0	-0.039	-0.052	46.311	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.016	0.003	52.120	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.015	0.006	54.834	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.810	-0.892	54.250	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.040	-0.015	51.482	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.035	0.011	55.991	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.817	0.898	58.691	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.099	-0.062	56.842	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	TYR	0	-0.063	-0.041	54.753	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.068	-0.014	60.689	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.032	-0.002	60.004	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.005	-0.009	62.930	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	TYR	0	-0.054	-0.076	56.623	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.948	-0.959	61.914	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.013	-0.012	58.523	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.831	-0.917	56.722	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.003	-0.012	58.796	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.052	0.022	58.110	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.013	-0.004	53.841	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	MET	0	-0.065	-0.038	55.966	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.047	-0.015	58.120	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.962	-0.977	55.721	0.005	0.005	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.091	-0.031	54.037	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)