FMO DATABASE

FMODB ID: 94MZ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2113264.885715
FMO2-HF: Nuclear repulsion	2039442.386499
FMO2-HF: Total energy	-73822.499216
FMO2-MP2: Total energy	-74039.580058

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.
0.807	2.593	0.002	-0.745	-1.042	0.005

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 : 0.054 / q_NPA : 0.027

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	0.020	0.004	3.830	-0.285	1.093	-0.018	-0.657	-0.703	0.005
4	A	59	ILE	0	0.017	0.023	6.580	0.455	0.455	0.000	0.000	0.000	0.000
5	A	60	SER	0	-0.016	-0.044	10.187	-0.047	-0.047	0.000	0.000	0.000	0.000
6	A	61	VAL	0	0.048	0.024	12.543	0.048	0.048	0.000	0.000	0.000	0.000
7	A	62	GLU	-1	-0.837	-0.900	14.810	-0.588	-0.588	0.000	0.000	0.000	0.000
8	A	63	LYS	1	0.860	0.918	8.158	1.723	1.723	0.000	0.000	0.000	0.000
9	A	64	ILE	0	0.009	0.015	14.832	0.056	0.056	0.000	0.000	0.000	0.000
10	A	65	GLN	0	-0.002	-0.005	17.090	0.046	0.046	0.000	0.000	0.000	0.000
11	A	66	LYS	1	0.912	0.954	17.332	0.490	0.490	0.000	0.000	0.000	0.000
12	A	67	LEU	0	0.027	0.024	15.089	0.036	0.036	0.000	0.000	0.000	0.000
13	A	68	ALA	0	0.014	0.018	19.452	0.039	0.039	0.000	0.000	0.000	0.000
14	A	69	GLN	0	-0.024	-0.012	22.562	0.030	0.030	0.000	0.000	0.000	0.000
15	A	70	SER	0	-0.071	-0.037	21.742	0.021	0.021	0.000	0.000	0.000	0.000
16	A	71	TYR	0	0.065	0.044	19.632	0.029	0.029	0.000	0.000	0.000	0.000
17	A	72	GLN	0	0.001	-0.022	25.646	0.007	0.007	0.000	0.000	0.000	0.000
18	A	73	GLY	0	0.027	0.010	28.646	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	74	ASP	-1	-0.813	-0.934	29.283	-0.146	-0.146	0.000	0.000	0.000	0.000
20	A	75	THR	0	0.021	0.012	23.905	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	76	ARG	1	0.889	0.964	24.320	0.176	0.176	0.000	0.000	0.000	0.000
22	A	77	LYS	1	0.915	0.963	24.878	0.128	0.128	0.000	0.000	0.000	0.000
23	A	78	ARG	1	0.875	0.951	23.139	0.187	0.187	0.000	0.000	0.000	0.000
24	A	79	PHE	0	0.028	0.018	17.440	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	80	THR	0	-0.054	-0.038	20.880	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	81	ALA	0	-0.013	-0.001	22.850	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	82	TRP	0	0.047	0.019	13.548	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	83	GLY	0	0.026	0.007	18.142	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	84	ASN	0	-0.004	-0.014	19.207	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	85	LEU	0	-0.019	0.010	18.529	0.010	0.010	0.000	0.000	0.000	0.000
31	A	86	ILE	0	0.014	0.000	14.083	0.011	0.011	0.000	0.000	0.000	0.000
32	A	87	ASP	-1	-0.783	-0.899	17.587	-0.375	-0.375	0.000	0.000	0.000	0.000
33	A	88	SER	0	-0.122	-0.053	19.825	0.028	0.028	0.000	0.000	0.000	0.000
34	A	89	LEU	0	0.019	0.006	18.658	0.032	0.032	0.000	0.000	0.000	0.000
35	A	90	LYS	1	0.921	0.973	15.286	0.481	0.481	0.000	0.000	0.000	0.000
36	A	91	LYS	1	0.930	0.953	18.599	0.258	0.258	0.000	0.000	0.000	0.000
37	A	92	LYS	1	0.831	0.938	20.401	0.241	0.241	0.000	0.000	0.000	0.000
38	A	93	PRO	0	0.037	0.008	20.905	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	94	VAL	0	0.112	0.053	17.946	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	95	LYS	1	0.921	0.978	20.292	0.075	0.075	0.000	0.000	0.000	0.000
41	A	96	ILE	0	0.010	0.000	22.855	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	97	GLN	0	-0.048	-0.029	16.826	0.006	0.006	0.000	0.000	0.000	0.000
43	A	98	LEU	0	0.034	0.012	17.123	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	99	GLU	-1	-0.863	-0.951	19.682	-0.107	-0.107	0.000	0.000	0.000	0.000
45	A	100	LYS	1	0.935	0.977	22.136	0.160	0.160	0.000	0.000	0.000	0.000
46	A	101	VAL	0	0.026	0.025	16.013	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	102	ASN	0	0.014	0.020	19.407	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	103	SER	0	-0.018	-0.041	21.194	0.003	0.003	0.000	0.000	0.000	0.000
49	A	104	PHE	0	-0.028	-0.004	20.524	0.006	0.006	0.000	0.000	0.000	0.000
50	A	105	PHE	0	0.053	-0.004	16.933	0.000	0.000	0.000	0.000	0.000	0.000
51	A	106	ASN	0	0.020	0.011	21.668	0.000	0.000	0.000	0.000	0.000	0.000
52	A	107	GLN	0	-0.095	-0.033	24.480	0.019	0.019	0.000	0.000	0.000	0.000
53	A	108	PHE	0	-0.067	-0.025	22.100	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	109	ASN	0	-0.006	-0.002	25.632	0.018	0.018	0.000	0.000	0.000	0.000
55	A	110	TYR	0	0.024	0.002	24.741	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	111	GLU	-1	-0.869	-0.928	24.473	-0.110	-0.110	0.000	0.000	0.000	0.000
57	A	112	THR	0	0.000	-0.010	26.146	0.001	0.001	0.000	0.000	0.000	0.000
58	A	113	ASP	-1	-0.737	-0.859	27.581	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	114	PRO	0	-0.074	-0.035	29.150	0.003	0.003	0.000	0.000	0.000	0.000
60	A	115	ILE	0	-0.064	-0.032	32.155	0.003	0.003	0.000	0.000	0.000	0.000
61	A	116	THR	0	-0.074	-0.056	29.764	0.003	0.003	0.000	0.000	0.000	0.000
62	A	117	GLY	0	-0.010	0.011	31.620	0.002	0.002	0.000	0.000	0.000	0.000
63	A	118	ALA	0	-0.031	-0.016	27.455	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	119	SER	0	-0.046	-0.042	22.545	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	120	ASP	-1	-0.903	-0.955	23.216	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	121	ASP	-1	-0.902	-0.942	21.970	0.034	0.034	0.000	0.000	0.000	0.000
67	A	122	TYR	0	-0.070	-0.050	17.247	0.025	0.025	0.000	0.000	0.000	0.000
68	A	123	TRP	0	-0.002	-0.005	12.860	0.007	0.007	0.000	0.000	0.000	0.000
69	A	124	LYS	1	0.752	0.845	15.432	0.125	0.125	0.000	0.000	0.000	0.000
70	A	125	SER	0	-0.031	-0.053	11.735	-0.047	-0.047	0.000	0.000	0.000	0.000
71	A	126	PRO	0	0.012	-0.016	11.129	0.032	0.032	0.000	0.000	0.000	0.000
72	A	127	VAL	0	0.015	-0.007	13.354	0.041	0.041	0.000	0.000	0.000	0.000
73	A	128	GLU	-1	-0.703	-0.787	15.096	-0.218	-0.218	0.000	0.000	0.000	0.000
74	A	129	PHE	0	0.054	0.059	16.998	0.022	0.022	0.000	0.000	0.000	0.000
75	A	130	ILE	0	-0.032	-0.017	17.994	0.027	0.027	0.000	0.000	0.000	0.000
76	A	131	VAL	0	-0.041	-0.035	19.864	0.026	0.026	0.000	0.000	0.000	0.000
77	A	132	ASP	-1	-0.819	-0.891	21.530	-0.145	-0.145	0.000	0.000	0.000	0.000
78	A	133	GLY	0	-0.092	-0.035	22.813	0.016	0.016	0.000	0.000	0.000	0.000
79	A	134	GLY	0	0.003	-0.014	22.626	0.013	0.013	0.000	0.000	0.000	0.000
80	A	135	GLY	0	0.041	0.023	21.188	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	136	ASP	-1	-0.693	-0.810	20.637	-0.065	-0.065	0.000	0.000	0.000	0.000
82	A	137	CYS	0	-0.049	-0.030	21.126	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	138	GLU	-1	-0.806	-0.916	17.812	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	139	ASP	-1	-0.750	-0.877	16.751	-0.162	-0.162	0.000	0.000	0.000	0.000
85	A	140	PHE	0	-0.089	-0.041	16.929	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	141	ALA	0	-0.046	-0.018	16.373	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	142	ILE	0	0.054	0.021	11.555	-0.046	-0.046	0.000	0.000	0.000	0.000
88	A	143	ILE	0	-0.036	-0.003	12.215	-0.103	-0.103	0.000	0.000	0.000	0.000
89	A	144	LYS	1	0.806	0.905	13.778	0.091	0.091	0.000	0.000	0.000	0.000
90	A	145	TYR	0	0.004	-0.011	6.388	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	146	PHE	0	0.059	0.009	5.503	-0.040	-0.040	0.000	0.000	0.000	0.000
92	A	147	THR	0	-0.055	-0.031	9.850	-0.106	-0.106	0.000	0.000	0.000	0.000
93	A	148	LEU	0	-0.006	-0.015	12.839	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	149	VAL	0	0.024	0.022	6.190	0.023	0.023	0.000	0.000	0.000	0.000
95	A	150	ALA	0	-0.040	-0.010	9.686	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	151	VAL	0	-0.103	-0.042	11.032	0.052	0.052	0.000	0.000	0.000	0.000
97	A	152	GLY	0	-0.035	-0.023	12.362	0.061	0.061	0.000	0.000	0.000	0.000
98	A	153	VAL	0	-0.043	-0.006	12.939	0.061	0.061	0.000	0.000	0.000	0.000
99	A	154	PRO	0	0.028	0.017	10.645	-0.084	-0.084	0.000	0.000	0.000	0.000
100	A	155	SER	0	0.014	-0.015	6.342	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	156	ASP	-1	-0.909	-0.952	8.651	0.070	0.070	0.000	0.000	0.000	0.000
102	A	157	GLN	0	-0.062	-0.032	10.783	0.008	0.008	0.000	0.000	0.000	0.000
103	A	158	LEU	0	-0.054	-0.015	10.759	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	159	ARG	1	0.928	0.970	11.188	-0.118	-0.118	0.000	0.000	0.000	0.000
105	A	160	ILE	0	0.046	0.031	11.033	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	161	THR	0	-0.047	-0.029	14.270	0.054	0.054	0.000	0.000	0.000	0.000
107	A	162	TYR	0	0.063	0.049	17.692	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	163	ALA	0	0.013	-0.012	20.036	0.015	0.015	0.000	0.000	0.000	0.000
109	A	164	ALA	0	0.031	0.025	23.521	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	165	SER	0	0.035	0.021	27.095	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	166	LEU	0	-0.060	-0.050	29.137	0.002	0.002	0.000	0.000	0.000	0.000
112	A	167	THR	0	-0.015	-0.012	32.232	0.001	0.001	0.000	0.000	0.000	0.000
113	A	168	LEU	0	0.014	0.004	29.310	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	169	ASN	0	-0.085	-0.028	32.670	0.004	0.004	0.000	0.000	0.000	0.000
115	A	170	GLN	0	0.038	0.019	28.876	0.005	0.005	0.000	0.000	0.000	0.000
116	A	171	ALA	0	-0.038	-0.016	24.209	0.000	0.000	0.000	0.000	0.000	0.000
117	A	172	HIS	0	0.012	-0.021	24.307	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	173	MET	0	-0.038	0.016	16.924	0.004	0.004	0.000	0.000	0.000	0.000
119	A	174	VAL	0	-0.012	0.003	19.480	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	175	LEU	0	-0.023	-0.006	13.373	0.007	0.007	0.000	0.000	0.000	0.000
121	A	176	SER	0	-0.047	-0.025	16.340	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	177	PHE	0	0.018	-0.008	15.698	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	178	TYR	0	-0.001	-0.014	16.140	0.020	0.020	0.000	0.000	0.000	0.000
124	A	179	PRO	0	-0.029	-0.012	17.600	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	180	THR	0	-0.007	-0.020	19.289	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	181	PRO	0	0.022	0.002	17.126	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	182	GLU	-1	-0.857	-0.909	19.192	0.067	0.067	0.000	0.000	0.000	0.000
128	A	183	SER	0	-0.070	-0.025	21.948	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	184	GLU	-1	-0.744	-0.830	22.510	0.003	0.003	0.000	0.000	0.000	0.000
130	A	185	PRO	0	-0.004	0.006	19.824	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	186	LEU	0	-0.053	-0.037	20.839	0.000	0.000	0.000	0.000	0.000	0.000
132	A	187	ILE	0	-0.003	-0.003	20.423	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	188	LEU	0	-0.006	-0.014	17.681	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	189	ASP	-1	-0.708	-0.831	20.366	-0.057	-0.057	0.000	0.000	0.000	0.000
135	A	190	SER	0	-0.003	-0.016	22.568	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	191	LEU	0	-0.003	0.013	24.188	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	192	GLU	-1	-0.792	-0.885	26.841	-0.047	-0.047	0.000	0.000	0.000	0.000
138	A	193	SER	0	-0.036	-0.012	26.488	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	194	LYS	1	0.764	0.871	26.976	0.045	0.045	0.000	0.000	0.000	0.000
140	A	195	ILE	0	0.006	0.015	21.857	0.000	0.000	0.000	0.000	0.000	0.000
141	A	196	LEU	0	-0.026	-0.014	25.274	0.004	0.004	0.000	0.000	0.000	0.000
142	A	197	LYS	1	0.875	0.920	25.200	0.012	0.012	0.000	0.000	0.000	0.000
143	A	198	ALA	0	0.078	0.037	24.307	0.000	0.000	0.000	0.000	0.000	0.000
144	A	199	SER	0	-0.077	-0.071	26.123	0.000	0.000	0.000	0.000	0.000	0.000
145	A	200	ALA	0	-0.087	-0.041	29.155	0.001	0.001	0.000	0.000	0.000	0.000
146	A	201	ARG	1	0.742	0.821	26.475	0.029	0.029	0.000	0.000	0.000	0.000
147	A	202	PRO	0	0.029	0.021	28.785	0.004	0.004	0.000	0.000	0.000	0.000
148	A	203	ASP	-1	-0.820	-0.880	29.700	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	204	LEU	0	-0.003	0.012	24.349	0.001	0.001	0.000	0.000	0.000	0.000
150	A	205	LYS	1	0.981	0.988	27.142	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	206	PRO	0	-0.016	-0.012	21.729	0.004	0.004	0.000	0.000	0.000	0.000
152	A	207	VAL	0	-0.032	-0.006	22.258	0.006	0.006	0.000	0.000	0.000	0.000
153	A	208	TYR	0	-0.040	-0.022	16.331	0.023	0.023	0.000	0.000	0.000	0.000
154	A	209	SER	0	-0.019	-0.004	15.652	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	210	PHE	0	0.057	0.008	10.806	0.061	0.061	0.000	0.000	0.000	0.000
156	A	211	ASN	0	0.033	0.023	8.276	0.032	0.032	0.000	0.000	0.000	0.000
157	A	212	ALA	0	0.037	0.018	3.271	-0.100	0.102	0.021	-0.065	-0.157	0.000
158	A	213	GLU	-1	-0.867	-0.913	4.363	0.655	0.861	-0.001	-0.023	-0.182	0.000
159	A	214	GLY	0	0.013	-0.001	6.501	0.112	0.112	0.000	0.000	0.000	0.000
160	A	215	LEU	0	-0.003	0.011	10.174	-0.096	-0.096	0.000	0.000	0.000	0.000
161	A	216	TRP	0	-0.029	-0.027	10.667	0.000	0.000	0.000	0.000	0.000	0.000
162	A	217	LEU	0	0.035	0.016	16.699	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	218	ALA	0	0.036	0.032	20.226	0.000	0.000	0.000	0.000	0.000	0.000
164	A	219	LYS	1	0.721	0.839	21.366	-0.131	-0.131	0.000	0.000	0.000	0.000
165	A	220	THR	0	0.026	0.013	25.227	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	221	ARG	1	0.952	0.966	21.144	-0.168	-0.168	0.000	0.000	0.000	0.000
167	A	222	GLY	0	0.010	-0.003	26.703	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	223	GLU	-1	-0.802	-0.919	24.372	0.118	0.118	0.000	0.000	0.000	0.000
169	A	224	SER	0	-0.049	-0.011	20.333	0.002	0.002	0.000	0.000	0.000	0.000
170	A	225	SER	0	-0.013	0.009	19.175	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	226	LEU	0	0.000	-0.002	18.071	0.011	0.011	0.000	0.000	0.000	0.000
172	A	227	MET	0	-0.052	0.000	9.985	-0.062	-0.062	0.000	0.000	0.000	0.000
173	A	228	GLY	0	0.012	0.013	14.656	0.034	0.034	0.000	0.000	0.000	0.000
174	A	229	ASP	-1	-0.808	-0.918	9.999	1.197	1.197	0.000	0.000	0.000	0.000
175	A	230	SER	0	0.010	0.021	7.027	-0.116	-0.116	0.000	0.000	0.000	0.000
176	A	231	LYS	1	0.887	0.920	5.808	-1.854	-1.854	0.000	0.000	0.000	0.000
177	A	232	SER	0	-0.073	-0.039	10.115	-0.131	-0.131	0.000	0.000	0.000	0.000
178	A	233	LEU	0	0.001	0.011	12.367	-0.088	-0.088	0.000	0.000	0.000	0.000
179	A	234	GLY	0	0.037	0.010	12.367	0.019	0.019	0.000	0.000	0.000	0.000
180	A	235	LYS	1	0.829	0.895	13.352	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	236	TRP	0	0.017	0.002	7.886	-0.150	-0.150	0.000	0.000	0.000	0.000
182	A	237	ASP	-1	-0.760	-0.867	8.432	0.730	0.730	0.000	0.000	0.000	0.000
183	A	238	ALA	0	-0.020	-0.010	8.876	-0.035	-0.035	0.000	0.000	0.000	0.000
184	A	239	LEU	0	-0.031	-0.003	9.113	-0.109	-0.109	0.000	0.000	0.000	0.000
185	A	240	MET	0	-0.034	-0.027	4.963	-0.065	-0.065	0.000	0.000	0.000	0.000
186	A	241	LYS	1	0.839	0.905	6.668	-0.918	-0.918	0.000	0.000	0.000	0.000
187	A	242	ARG	1	0.795	0.888	8.245	0.044	0.044	0.000	0.000	0.000	0.000
188	A	243	MET	0	-0.091	-0.022	7.406	0.014	0.014	0.000	0.000	0.000	0.000
189	A	244	GLU	-1	-1.046	-1.008	4.879	-0.417	-0.417	0.000	0.000	0.000	0.000

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