FMO DATABASE

FMODB ID: MV94Z

Calculation Name: 4FGP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FGP

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZXA4

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2118099.160904
FMO2-HF: Nuclear repulsion	2044276.280626
FMO2-HF: Total energy	-73822.880278
FMO2-MP2: Total energy	-74039.922351

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:56:ALA)

Summations of interaction energy for fragment #1(A:56:ALA)

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.
0.701	3.103	0.138	-1.002	-1.539	0.004

Interaction energy analysis for fragmet #1(A:56:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.032

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	58	LEU	0	0.018	0.004	3.885	-0.173	1.377	-0.010	-0.780	-0.760	0.004
4	A	59	ILE	0	-0.001	0.007	6.415	0.373	0.373	0.000	0.000	0.000	0.000
5	A	60	SER	0	-0.008	-0.036	9.795	-0.010	-0.010	0.000	0.000	0.000	0.000
6	A	61	VAL	0	0.037	0.025	12.561	0.030	0.030	0.000	0.000	0.000	0.000
7	A	62	GLU	-1	-0.845	-0.900	14.714	-0.571	-0.571	0.000	0.000	0.000	0.000
8	A	63	LYS	1	0.904	0.956	8.954	1.675	1.675	0.000	0.000	0.000	0.000
9	A	64	ILE	0	0.020	0.021	14.535	0.063	0.063	0.000	0.000	0.000	0.000
10	A	65	GLN	0	0.004	-0.007	17.312	0.036	0.036	0.000	0.000	0.000	0.000
11	A	66	LYS	1	0.865	0.927	18.053	0.494	0.494	0.000	0.000	0.000	0.000
12	A	67	LEU	0	0.032	0.032	15.242	0.030	0.030	0.000	0.000	0.000	0.000
13	A	68	ALA	0	0.007	0.006	19.752	0.038	0.038	0.000	0.000	0.000	0.000
14	A	69	GLN	0	-0.022	-0.017	22.768	0.039	0.039	0.000	0.000	0.000	0.000
15	A	70	SER	0	-0.045	-0.029	21.910	0.017	0.017	0.000	0.000	0.000	0.000
16	A	71	TYR	0	0.069	0.048	19.441	0.032	0.032	0.000	0.000	0.000	0.000
17	A	72	GLN	0	0.014	-0.004	25.504	0.009	0.009	0.000	0.000	0.000	0.000
18	A	73	GLY	0	0.039	0.015	28.321	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	74	ASP	-1	-0.829	-0.950	28.942	-0.142	-0.142	0.000	0.000	0.000	0.000
20	A	75	THR	0	0.029	0.026	23.759	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	76	ARG	1	0.841	0.933	24.082	0.186	0.186	0.000	0.000	0.000	0.000
22	A	77	LYS	1	0.892	0.970	24.767	0.124	0.124	0.000	0.000	0.000	0.000
23	A	78	ARG	1	0.874	0.954	22.588	0.180	0.180	0.000	0.000	0.000	0.000
24	A	79	PHE	0	0.029	0.018	17.294	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	80	THR	0	-0.041	-0.042	20.471	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	81	ALA	0	-0.019	-0.008	22.516	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	82	TRP	0	0.049	0.015	13.131	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	83	GLY	0	0.015	0.001	17.903	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	84	ASN	0	0.009	-0.012	18.961	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	85	LEU	0	-0.022	0.011	18.207	0.013	0.013	0.000	0.000	0.000	0.000
31	A	86	ILE	0	0.038	0.022	13.900	0.015	0.015	0.000	0.000	0.000	0.000
32	A	87	ASP	-1	-0.782	-0.898	17.464	-0.334	-0.334	0.000	0.000	0.000	0.000
33	A	88	SER	0	-0.119	-0.064	19.890	0.029	0.029	0.000	0.000	0.000	0.000
34	A	89	LEU	0	0.000	-0.002	18.486	0.029	0.029	0.000	0.000	0.000	0.000
35	A	90	LYS	1	0.908	0.964	15.319	0.438	0.438	0.000	0.000	0.000	0.000
36	A	91	LYS	1	0.920	0.959	18.132	0.216	0.216	0.000	0.000	0.000	0.000
37	A	92	LYS	1	0.838	0.936	20.033	0.205	0.205	0.000	0.000	0.000	0.000
38	A	93	PRO	0	0.033	0.003	20.534	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	94	VAL	0	0.095	0.049	17.474	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	95	LYS	1	0.886	0.955	19.840	0.041	0.041	0.000	0.000	0.000	0.000
41	A	96	ILE	0	0.000	-0.007	22.473	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	97	GLN	0	-0.043	-0.032	16.710	0.008	0.008	0.000	0.000	0.000	0.000
43	A	98	LEU	0	0.042	0.019	16.731	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	99	GLU	-1	-0.817	-0.927	19.384	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	100	LYS	1	0.925	0.980	21.906	0.122	0.122	0.000	0.000	0.000	0.000
46	A	101	VAL	0	0.024	0.019	15.710	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	102	ASN	0	0.016	0.019	19.129	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	103	SER	0	-0.026	-0.039	20.896	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	104	PHE	0	-0.020	-0.004	20.011	0.001	0.001	0.000	0.000	0.000	0.000
50	A	105	PHE	0	0.041	-0.008	16.590	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	106	ASN	0	0.035	0.016	21.127	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	107	GLN	0	-0.096	-0.036	23.944	0.015	0.015	0.000	0.000	0.000	0.000
53	A	108	PHE	0	-0.070	-0.025	21.403	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	109	ASN	0	-0.022	-0.020	25.310	0.019	0.019	0.000	0.000	0.000	0.000
55	A	110	TYR	0	0.036	0.005	23.978	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	111	GLU	-1	-0.865	-0.925	24.198	-0.103	-0.103	0.000	0.000	0.000	0.000
57	A	112	THR	0	-0.005	-0.019	25.699	0.004	0.004	0.000	0.000	0.000	0.000
58	A	113	ASP	-1	-0.716	-0.827	27.187	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	114	PRO	0	-0.072	-0.035	28.558	0.003	0.003	0.000	0.000	0.000	0.000
60	A	115	ILE	0	-0.076	-0.035	31.757	0.002	0.002	0.000	0.000	0.000	0.000
61	A	116	THR	0	-0.103	-0.082	29.866	0.005	0.005	0.000	0.000	0.000	0.000
62	A	117	GLY	0	0.004	0.015	31.275	0.003	0.003	0.000	0.000	0.000	0.000
63	A	118	ALA	0	-0.026	0.003	26.949	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	119	SER	0	-0.028	-0.054	22.246	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	120	ASP	-1	-0.899	-0.950	22.910	-0.032	-0.032	0.000	0.000	0.000	0.000
66	A	121	ASP	-1	-0.909	-0.938	21.327	0.049	0.049	0.000	0.000	0.000	0.000
67	A	122	TYR	0	-0.063	-0.049	17.169	0.021	0.021	0.000	0.000	0.000	0.000
68	A	123	TRP	0	-0.009	-0.011	12.601	0.002	0.002	0.000	0.000	0.000	0.000
69	A	124	LYS	1	0.757	0.850	15.348	0.111	0.111	0.000	0.000	0.000	0.000
70	A	125	SER	0	-0.028	-0.049	11.497	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	126	PRO	0	-0.003	-0.031	10.745	0.031	0.031	0.000	0.000	0.000	0.000
72	A	127	VAL	0	0.001	-0.004	13.208	0.037	0.037	0.000	0.000	0.000	0.000
73	A	128	GLU	-1	-0.708	-0.795	14.864	-0.246	-0.246	0.000	0.000	0.000	0.000
74	A	129	PHE	0	0.060	0.052	16.932	0.021	0.021	0.000	0.000	0.000	0.000
75	A	130	ILE	0	-0.021	-0.009	17.695	0.027	0.027	0.000	0.000	0.000	0.000
76	A	131	VAL	0	-0.039	-0.032	19.814	0.023	0.023	0.000	0.000	0.000	0.000
77	A	132	ASP	-1	-0.812	-0.892	21.568	-0.145	-0.145	0.000	0.000	0.000	0.000
78	A	133	GLY	0	-0.088	-0.046	22.563	0.015	0.015	0.000	0.000	0.000	0.000
79	A	134	GLY	0	0.005	-0.003	22.450	0.015	0.015	0.000	0.000	0.000	0.000
80	A	135	GLY	0	0.054	0.025	20.762	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	136	ASP	-1	-0.721	-0.822	20.406	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	137	CYS	0	-0.080	-0.041	20.836	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	138	GLU	-1	-0.800	-0.907	17.615	0.046	0.046	0.000	0.000	0.000	0.000
84	A	139	ASP	-1	-0.757	-0.883	16.393	-0.130	-0.130	0.000	0.000	0.000	0.000
85	A	140	PHE	0	-0.066	-0.036	16.253	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	141	ALA	0	-0.042	-0.013	15.924	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	142	ILE	0	0.047	0.016	11.146	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	143	ILE	0	-0.034	-0.006	11.713	-0.089	-0.089	0.000	0.000	0.000	0.000
89	A	144	LYS	1	0.773	0.893	13.397	0.042	0.042	0.000	0.000	0.000	0.000
90	A	145	TYR	0	-0.002	-0.011	5.931	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	146	PHE	0	0.057	0.011	5.006	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	147	THR	0	-0.053	-0.027	9.370	-0.097	-0.097	0.000	0.000	0.000	0.000
93	A	148	LEU	0	0.003	-0.006	12.441	0.004	0.004	0.000	0.000	0.000	0.000
94	A	149	VAL	0	0.031	0.025	6.116	0.016	0.016	0.000	0.000	0.000	0.000
95	A	150	ALA	0	-0.042	-0.013	9.571	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	151	VAL	0	-0.094	-0.038	10.940	0.036	0.036	0.000	0.000	0.000	0.000
97	A	152	GLY	0	-0.032	-0.025	12.386	0.047	0.047	0.000	0.000	0.000	0.000
98	A	153	VAL	0	-0.041	-0.005	12.704	0.050	0.050	0.000	0.000	0.000	0.000
99	A	154	PRO	0	0.028	0.012	10.602	-0.053	-0.053	0.000	0.000	0.000	0.000
100	A	155	SER	0	0.023	-0.021	6.353	-0.086	-0.086	0.000	0.000	0.000	0.000
101	A	156	ASP	-1	-0.886	-0.938	8.666	0.256	0.256	0.000	0.000	0.000	0.000
102	A	157	GLN	0	-0.040	-0.022	10.977	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	158	LEU	0	-0.059	-0.024	10.494	-0.038	-0.038	0.000	0.000	0.000	0.000
104	A	159	ARG	1	0.871	0.945	10.784	-0.241	-0.241	0.000	0.000	0.000	0.000
105	A	160	ILE	0	0.041	0.031	10.538	-0.054	-0.054	0.000	0.000	0.000	0.000
106	A	161	THR	0	-0.021	-0.042	13.982	0.066	0.066	0.000	0.000	0.000	0.000
107	A	162	TYR	0	0.016	0.029	17.409	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	163	ALA	0	0.012	-0.023	19.805	0.017	0.017	0.000	0.000	0.000	0.000
109	A	164	ALA	0	0.038	0.028	23.445	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	165	SER	0	0.013	0.010	27.073	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	166	LEU	0	-0.055	-0.039	28.830	0.000	0.000	0.000	0.000	0.000	0.000
112	A	167	THR	0	-0.016	-0.006	31.913	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	168	LEU	0	0.030	0.005	28.757	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	169	ASN	0	-0.088	-0.034	32.454	0.002	0.002	0.000	0.000	0.000	0.000
115	A	170	GLN	0	0.020	0.016	28.680	0.004	0.004	0.000	0.000	0.000	0.000
116	A	171	ALA	0	-0.029	-0.013	24.125	0.003	0.003	0.000	0.000	0.000	0.000
117	A	172	HIS	0	0.029	-0.004	24.014	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	173	MET	0	-0.033	0.025	16.648	0.014	0.014	0.000	0.000	0.000	0.000
119	A	174	VAL	0	0.015	0.015	19.179	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	175	LEU	0	0.005	0.015	13.075	0.019	0.019	0.000	0.000	0.000	0.000
121	A	176	SER	0	-0.061	-0.015	15.878	0.001	0.001	0.000	0.000	0.000	0.000
122	A	177	PHE	0	0.054	0.017	15.345	0.012	0.012	0.000	0.000	0.000	0.000
123	A	178	TYR	0	0.003	-0.001	15.890	0.006	0.006	0.000	0.000	0.000	0.000
124	A	179	PRO	0	-0.040	-0.022	17.778	0.001	0.001	0.000	0.000	0.000	0.000
125	A	180	THR	0	-0.004	-0.011	19.452	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	181	PRO	0	0.005	-0.008	17.256	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	182	GLU	-1	-0.850	-0.899	19.092	0.138	0.138	0.000	0.000	0.000	0.000
128	A	183	SER	0	-0.048	-0.022	22.004	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	184	GLU	-1	-0.762	-0.839	22.595	0.048	0.048	0.000	0.000	0.000	0.000
130	A	185	PRO	0	-0.008	0.000	19.631	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	186	LEU	0	-0.052	-0.035	20.545	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	187	ILE	0	-0.005	-0.002	19.971	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	188	LEU	0	-0.008	-0.019	17.312	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	189	ASP	-1	-0.719	-0.840	20.022	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	190	SER	0	0.005	0.000	21.860	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	191	LEU	0	0.011	0.016	23.475	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	192	GLU	-1	-0.795	-0.866	26.186	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	193	SER	0	-0.017	-0.021	25.809	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	194	LYS	1	0.752	0.857	26.427	0.019	0.019	0.000	0.000	0.000	0.000
140	A	195	ILE	0	0.013	0.021	21.396	0.003	0.003	0.000	0.000	0.000	0.000
141	A	196	LEU	0	-0.032	-0.014	24.844	0.002	0.002	0.000	0.000	0.000	0.000
142	A	197	LYS	1	0.864	0.917	24.774	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	198	ALA	0	0.063	0.033	24.335	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	199	SER	0	-0.083	-0.083	26.074	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	200	ALA	0	-0.078	-0.035	28.999	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	201	ARG	1	0.753	0.827	26.434	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	202	PRO	0	0.037	0.020	28.414	0.005	0.005	0.000	0.000	0.000	0.000
148	A	203	ASP	-1	-0.828	-0.880	29.495	0.018	0.018	0.000	0.000	0.000	0.000
149	A	204	LEU	0	-0.004	0.003	24.267	0.001	0.001	0.000	0.000	0.000	0.000
150	A	205	LYS	1	0.977	0.986	26.944	-0.082	-0.082	0.000	0.000	0.000	0.000
151	A	206	PRO	0	-0.018	-0.012	21.512	0.004	0.004	0.000	0.000	0.000	0.000
152	A	207	VAL	0	-0.027	-0.010	21.996	0.002	0.002	0.000	0.000	0.000	0.000
153	A	208	TYR	0	-0.040	-0.021	15.995	0.027	0.027	0.000	0.000	0.000	0.000
154	A	209	SER	0	-0.009	0.011	15.395	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	210	PHE	0	0.056	0.007	10.425	0.064	0.064	0.000	0.000	0.000	0.000
156	A	211	ASN	0	0.033	0.017	7.799	0.034	0.034	0.000	0.000	0.000	0.000
157	A	212	ALA	0	0.042	0.024	2.870	-0.258	0.056	0.147	-0.134	-0.327	0.000
158	A	213	GLU	-1	-0.839	-0.875	4.714	1.424	1.592	-0.001	-0.012	-0.155	0.000
159	A	214	GLY	0	-0.002	-0.013	5.973	0.087	0.087	0.000	0.000	0.000	0.000
160	A	215	LEU	0	0.002	0.014	9.515	-0.125	-0.125	0.000	0.000	0.000	0.000
161	A	216	TRP	0	-0.013	-0.019	10.412	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	217	LEU	0	0.035	0.015	16.299	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	218	ALA	0	0.022	0.027	19.763	0.001	0.001	0.000	0.000	0.000	0.000
164	A	219	LYS	1	0.761	0.867	21.483	-0.198	-0.198	0.000	0.000	0.000	0.000
165	A	220	THR	0	-0.031	-0.031	25.195	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	221	ARG	1	0.916	0.979	20.504	-0.240	-0.240	0.000	0.000	0.000	0.000
167	A	222	GLY	0	0.079	0.020	26.299	0.002	0.002	0.000	0.000	0.000	0.000
168	A	223	GLU	-1	-0.870	-0.933	24.435	0.163	0.163	0.000	0.000	0.000	0.000
169	A	224	SER	0	0.035	0.032	20.272	0.006	0.006	0.000	0.000	0.000	0.000
170	A	225	SER	0	-0.047	-0.029	19.220	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	226	LEU	0	-0.002	-0.011	17.506	0.017	0.017	0.000	0.000	0.000	0.000
172	A	227	MET	0	-0.035	0.018	9.753	-0.065	-0.065	0.000	0.000	0.000	0.000
173	A	228	GLY	0	-0.007	-0.002	14.235	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	229	ASP	-1	-0.816	-0.926	9.446	1.467	1.467	0.000	0.000	0.000	0.000
175	A	230	SER	0	-0.004	0.009	6.352	-0.229	-0.229	0.000	0.000	0.000	0.000
176	A	231	LYS	1	0.862	0.913	5.152	-1.672	-1.672	0.000	0.000	0.000	0.000
177	A	232	SER	0	-0.046	-0.032	9.535	-0.196	-0.196	0.000	0.000	0.000	0.000
178	A	233	LEU	0	0.010	0.016	11.932	-0.109	-0.109	0.000	0.000	0.000	0.000
179	A	234	GLY	0	0.035	0.012	11.974	0.008	0.008	0.000	0.000	0.000	0.000
180	A	235	LYS	1	0.807	0.886	12.972	-0.084	-0.084	0.000	0.000	0.000	0.000
181	A	236	TRP	0	0.008	-0.012	7.448	-0.207	-0.207	0.000	0.000	0.000	0.000
182	A	237	ASP	-1	-0.758	-0.861	8.057	0.567	0.567	0.000	0.000	0.000	0.000
183	A	238	ALA	0	0.000	0.004	8.759	-0.132	-0.132	0.000	0.000	0.000	0.000
184	A	239	LEU	0	-0.033	-0.008	9.241	-0.127	-0.127	0.000	0.000	0.000	0.000
185	A	240	MET	0	-0.034	-0.025	4.658	-0.177	0.026	0.003	-0.069	-0.137	0.000
186	A	241	LYS	1	0.834	0.897	6.766	-0.810	-0.810	0.000	0.000	0.000	0.000
187	A	242	ARG	1	0.793	0.890	8.627	0.131	0.131	0.000	0.000	0.000	0.000
188	A	243	MET	0	-0.087	-0.023	7.244	0.068	0.068	0.000	0.000	0.000	0.000
189	A	244	GLU	-1	-1.010	-1.007	4.681	-1.015	-0.848	-0.001	-0.007	-0.160	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:56:ALA)