FMO DATABASE

FMODB ID: JQYQ9

Calculation Name: 4TR5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TR5

Chain ID: A

ChEMBL ID:

UniProt ID: W2E3J5

Base Structure: X-ray

Registration Date: 2023-09-22

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2309994.774422
FMO2-HF: Nuclear repulsion	2229778.224978
FMO2-HF: Total energy	-80216.549444
FMO2-MP2: Total energy	-80454.765635

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:14:GLU)

Summations of interaction energy for fragment #1(A:14:GLU)

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.
-260.467	-261.625	23.766	-13.312	-9.295	0.113

Interaction energy analysis for fragmet #1(A:14:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.890 / q_NPA : -0.928

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	16	LEU	0	0.046	0.027	2.991	1.814	4.496	0.146	-1.422	-1.407	0.000
4	A	17	TYR	0	-0.050	-0.064	1.628	-38.339	-42.871	23.620	-11.594	-7.494	0.111
5	A	18	PHE	0	0.037	0.009	6.688	-2.573	-2.573	0.000	0.000	0.000	0.000
6	A	19	GLN	0	-0.008	-0.014	10.279	0.469	0.469	0.000	0.000	0.000	0.000
7	A	20	GLY	0	0.035	0.038	9.754	-0.890	-0.890	0.000	0.000	0.000	0.000
8	A	21	SER	0	-0.058	-0.044	9.341	3.633	3.633	0.000	0.000	0.000	0.000
9	A	22	HIS	0	-0.018	0.022	10.501	-3.412	-3.412	0.000	0.000	0.000	0.000
10	A	23	MET	0	-0.008	-0.012	12.932	-2.385	-2.385	0.000	0.000	0.000	0.000
11	A	24	VAL	0	-0.014	-0.014	12.462	2.201	2.201	0.000	0.000	0.000	0.000
12	A	25	GLY	0	0.048	0.021	11.348	-1.747	-1.747	0.000	0.000	0.000	0.000
13	A	26	GLU	-1	-0.781	-0.887	8.638	33.622	33.622	0.000	0.000	0.000	0.000
14	A	27	LYS	1	0.801	0.903	5.047	-42.522	-42.392	-0.001	-0.003	-0.125	0.000
15	A	28	GLU	-1	-0.886	-0.953	7.180	37.354	37.354	0.000	0.000	0.000	0.000
16	A	29	TYR	0	-0.044	-0.040	9.497	-1.472	-1.472	0.000	0.000	0.000	0.000
17	A	30	LYS	1	0.965	0.988	3.767	-73.526	-72.964	0.001	-0.293	-0.269	0.002
18	A	31	ALA	0	-0.019	-0.019	7.002	-1.154	-1.154	0.000	0.000	0.000	0.000
19	A	32	TRP	0	-0.018	-0.020	8.556	-2.411	-2.411	0.000	0.000	0.000	0.000
20	A	33	GLU	-1	-0.779	-0.884	12.119	18.775	18.775	0.000	0.000	0.000	0.000
21	A	34	LYS	1	0.898	0.956	7.440	-36.165	-36.165	0.000	0.000	0.000	0.000
22	A	35	LYS	1	0.901	0.955	11.049	-28.500	-28.500	0.000	0.000	0.000	0.000
23	A	36	LEU	0	-0.034	0.014	13.923	-1.919	-1.919	0.000	0.000	0.000	0.000
24	A	37	ARG	1	0.879	0.922	17.001	-14.322	-14.322	0.000	0.000	0.000	0.000
25	A	38	ALA	0	0.059	0.020	19.721	0.088	0.088	0.000	0.000	0.000	0.000
26	A	39	ASN	0	0.065	0.014	21.315	0.070	0.070	0.000	0.000	0.000	0.000
27	A	40	GLU	-1	-0.793	-0.859	20.085	15.689	15.689	0.000	0.000	0.000	0.000
28	A	41	LYS	1	0.898	0.950	15.633	-20.303	-20.303	0.000	0.000	0.000	0.000
29	A	42	GLU	-1	-0.786	-0.876	20.536	13.384	13.384	0.000	0.000	0.000	0.000
30	A	43	LEU	0	-0.016	0.000	24.002	-0.463	-0.463	0.000	0.000	0.000	0.000
31	A	44	VAL	0	0.028	0.015	20.121	-0.424	-0.424	0.000	0.000	0.000	0.000
32	A	45	LYS	1	0.858	0.928	21.904	-14.196	-14.196	0.000	0.000	0.000	0.000
33	A	46	GLU	-1	-0.814	-0.889	24.290	10.347	10.347	0.000	0.000	0.000	0.000
34	A	47	TYR	0	-0.010	-0.014	25.155	-0.676	-0.676	0.000	0.000	0.000	0.000
35	A	48	THR	0	-0.066	-0.058	24.003	-0.139	-0.139	0.000	0.000	0.000	0.000
36	A	49	ALA	0	-0.043	-0.002	26.453	-0.268	-0.268	0.000	0.000	0.000	0.000
37	A	50	ASN	0	-0.013	-0.016	29.249	-0.387	-0.387	0.000	0.000	0.000	0.000
38	A	51	ALA	0	0.100	0.056	29.115	-0.124	-0.124	0.000	0.000	0.000	0.000
39	A	52	LYS	1	0.936	0.952	31.009	-9.654	-9.654	0.000	0.000	0.000	0.000
40	A	53	PRO	0	0.001	0.003	34.067	-0.199	-0.199	0.000	0.000	0.000	0.000
41	A	54	PHE	0	0.028	0.023	31.293	-0.180	-0.180	0.000	0.000	0.000	0.000
42	A	55	ASN	0	0.054	0.013	29.377	-0.113	-0.113	0.000	0.000	0.000	0.000
43	A	56	THR	0	-0.022	-0.006	33.501	-0.168	-0.168	0.000	0.000	0.000	0.000
44	A	57	TYR	0	-0.065	-0.045	35.729	-0.345	-0.345	0.000	0.000	0.000	0.000
45	A	58	LEU	0	0.017	0.012	31.475	-0.165	-0.165	0.000	0.000	0.000	0.000
46	A	59	ARG	1	0.834	0.879	33.947	-9.484	-9.484	0.000	0.000	0.000	0.000
47	A	60	ALA	0	-0.034	-0.002	37.458	-0.165	-0.165	0.000	0.000	0.000	0.000
48	A	61	ASN	0	-0.026	-0.009	39.458	-0.371	-0.371	0.000	0.000	0.000	0.000
49	A	62	GLU	-1	-0.862	-0.910	37.917	8.005	8.005	0.000	0.000	0.000	0.000
50	A	63	GLY	0	-0.062	-0.041	35.002	0.098	0.098	0.000	0.000	0.000	0.000
51	A	64	LYS	1	0.874	0.946	35.488	-7.752	-7.752	0.000	0.000	0.000	0.000
52	A	65	LEU	0	-0.022	-0.016	33.470	0.028	0.028	0.000	0.000	0.000	0.000
53	A	66	GLY	0	0.020	0.006	37.984	-0.170	-0.170	0.000	0.000	0.000	0.000
54	A	67	PHE	0	-0.006	0.003	40.793	-0.178	-0.178	0.000	0.000	0.000	0.000
55	A	68	LYS	1	0.932	0.970	39.412	-8.228	-8.228	0.000	0.000	0.000	0.000
56	A	69	PRO	0	0.111	0.058	38.531	0.307	0.307	0.000	0.000	0.000	0.000
57	A	70	GLU	-1	-0.798	-0.892	37.060	8.932	8.932	0.000	0.000	0.000	0.000
58	A	71	ILE	0	-0.033	-0.018	34.830	0.315	0.315	0.000	0.000	0.000	0.000
59	A	72	ASP	-1	-0.735	-0.859	33.781	9.156	9.156	0.000	0.000	0.000	0.000
60	A	73	LYS	1	0.819	0.891	33.199	-8.491	-8.491	0.000	0.000	0.000	0.000
61	A	74	LYS	1	0.806	0.884	30.111	-9.940	-9.940	0.000	0.000	0.000	0.000
62	A	75	ILE	0	0.035	0.020	28.873	0.488	0.488	0.000	0.000	0.000	0.000
63	A	76	LEU	0	0.024	0.020	28.778	0.396	0.396	0.000	0.000	0.000	0.000
64	A	77	LYS	1	0.923	0.959	26.552	-10.651	-10.651	0.000	0.000	0.000	0.000
65	A	78	LEU	0	0.007	0.008	23.530	0.699	0.699	0.000	0.000	0.000	0.000
66	A	79	ASP	-1	-0.767	-0.852	23.794	12.342	12.342	0.000	0.000	0.000	0.000
67	A	80	GLU	-1	-0.867	-0.915	23.625	13.445	13.445	0.000	0.000	0.000	0.000
68	A	81	ALA	0	0.006	0.005	20.402	0.826	0.826	0.000	0.000	0.000	0.000
69	A	82	LEU	0	0.000	-0.004	18.993	1.221	1.221	0.000	0.000	0.000	0.000
70	A	83	LYS	1	0.841	0.915	19.228	-12.451	-12.451	0.000	0.000	0.000	0.000
71	A	84	LYS	1	0.760	0.872	15.829	-17.021	-17.021	0.000	0.000	0.000	0.000
72	A	85	SER	0	-0.020	-0.006	13.088	1.776	1.776	0.000	0.000	0.000	0.000
73	A	86	LYS	1	0.928	0.967	13.756	-18.795	-18.795	0.000	0.000	0.000	0.000
74	A	87	LEU	0	0.001	0.009	12.858	2.134	2.134	0.000	0.000	0.000	0.000
75	A	88	SER	0	0.047	0.024	8.896	-1.976	-1.976	0.000	0.000	0.000	0.000
76	A	89	GLU	-1	-0.912	-0.957	11.561	24.745	24.745	0.000	0.000	0.000	0.000
77	A	90	THR	0	-0.023	-0.022	14.124	-0.158	-0.158	0.000	0.000	0.000	0.000
78	A	91	VAL	0	0.038	0.037	14.518	0.353	0.353	0.000	0.000	0.000	0.000
79	A	92	GLN	0	-0.014	-0.014	17.543	-1.416	-1.416	0.000	0.000	0.000	0.000
80	A	93	VAL	0	-0.008	0.006	19.101	0.526	0.526	0.000	0.000	0.000	0.000
81	A	94	TYR	0	-0.039	-0.052	21.535	-0.963	-0.963	0.000	0.000	0.000	0.000
82	A	95	ARG	1	0.830	0.879	24.896	-10.801	-10.801	0.000	0.000	0.000	0.000
83	A	96	GLY	0	0.022	0.030	27.765	-0.237	-0.237	0.000	0.000	0.000	0.000
84	A	97	ASP	-1	-0.838	-0.908	30.778	10.352	10.352	0.000	0.000	0.000	0.000
85	A	98	ASP	-1	-0.775	-0.883	33.933	8.632	8.632	0.000	0.000	0.000	0.000
86	A	99	THR	0	-0.002	-0.015	37.673	0.119	0.119	0.000	0.000	0.000	0.000
87	A	100	SER	0	-0.002	-0.017	39.030	-0.101	-0.101	0.000	0.000	0.000	0.000
88	A	101	ILE	0	-0.041	-0.015	33.598	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	102	PHE	0	0.000	0.003	37.686	0.055	0.055	0.000	0.000	0.000	0.000
90	A	103	GLY	0	0.030	0.025	40.657	-0.152	-0.152	0.000	0.000	0.000	0.000
91	A	104	LYS	1	0.972	0.945	43.099	-7.070	-7.070	0.000	0.000	0.000	0.000
92	A	105	GLU	-1	-0.924	-0.938	46.766	6.699	6.699	0.000	0.000	0.000	0.000
93	A	106	PHE	0	0.044	0.013	44.082	-0.079	-0.079	0.000	0.000	0.000	0.000
94	A	107	GLN	0	-0.055	-0.009	43.347	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	108	ASN	0	0.025	0.001	44.738	0.174	0.174	0.000	0.000	0.000	0.000
96	A	109	SER	0	0.030	0.024	47.790	-0.056	-0.056	0.000	0.000	0.000	0.000
97	A	110	ILE	0	-0.044	-0.023	42.766	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	111	TYR	0	-0.051	-0.058	39.925	0.122	0.122	0.000	0.000	0.000	0.000
99	A	112	GLN	0	0.044	0.026	45.999	-0.129	-0.129	0.000	0.000	0.000	0.000
100	A	113	GLY	0	0.017	0.011	48.645	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	114	ASN	0	-0.053	-0.036	43.028	0.119	0.119	0.000	0.000	0.000	0.000
102	A	115	LYS	1	0.919	0.958	44.422	-6.893	-6.893	0.000	0.000	0.000	0.000
103	A	116	VAL	0	0.014	0.010	41.428	-0.061	-0.061	0.000	0.000	0.000	0.000
104	A	117	ASN	0	0.023	0.008	44.774	-0.097	-0.097	0.000	0.000	0.000	0.000
105	A	118	ARG	1	0.912	0.931	44.880	-7.084	-7.084	0.000	0.000	0.000	0.000
106	A	119	GLU	-1	-0.889	-0.950	47.399	6.142	6.142	0.000	0.000	0.000	0.000
107	A	120	LEU	0	-0.050	-0.025	46.948	0.015	0.015	0.000	0.000	0.000	0.000
108	A	121	PHE	0	0.049	0.010	39.561	0.100	0.100	0.000	0.000	0.000	0.000
109	A	122	ARG	1	0.898	0.957	44.019	-6.434	-6.434	0.000	0.000	0.000	0.000
110	A	123	LYS	1	1.028	1.020	45.765	-6.260	-6.260	0.000	0.000	0.000	0.000
111	A	124	LEU	0	-0.021	0.006	40.677	0.068	0.068	0.000	0.000	0.000	0.000
112	A	125	ARG	1	0.792	0.868	40.267	-7.237	-7.237	0.000	0.000	0.000	0.000
113	A	126	ASP	-1	-0.833	-0.902	41.600	7.205	7.205	0.000	0.000	0.000	0.000
114	A	127	GLU	-1	-0.814	-0.890	42.804	7.557	7.557	0.000	0.000	0.000	0.000
115	A	128	TYR	0	-0.019	-0.020	37.629	0.220	0.220	0.000	0.000	0.000	0.000
116	A	129	GLN	0	0.034	0.007	37.129	0.358	0.358	0.000	0.000	0.000	0.000
117	A	130	GLY	0	-0.026	-0.013	36.662	-0.189	-0.189	0.000	0.000	0.000	0.000
118	A	131	LYS	1	0.822	0.926	37.289	-7.472	-7.472	0.000	0.000	0.000	0.000
119	A	132	ILE	0	-0.009	-0.010	32.876	0.320	0.320	0.000	0.000	0.000	0.000
120	A	133	ARG	1	0.868	0.938	33.775	-8.568	-8.568	0.000	0.000	0.000	0.000
121	A	134	THR	0	0.036	-0.001	32.358	0.379	0.379	0.000	0.000	0.000	0.000
122	A	135	GLU	-1	-0.804	-0.842	29.999	9.632	9.632	0.000	0.000	0.000	0.000
123	A	136	TYR	0	-0.041	-0.054	30.938	0.443	0.443	0.000	0.000	0.000	0.000
124	A	137	GLY	0	-0.004	-0.006	31.409	0.081	0.081	0.000	0.000	0.000	0.000
125	A	138	TYR	0	-0.018	-0.054	25.600	0.059	0.059	0.000	0.000	0.000	0.000
126	A	139	LEU	0	-0.025	-0.002	25.952	-0.339	-0.339	0.000	0.000	0.000	0.000
127	A	140	SER	0	-0.018	-0.020	23.955	0.508	0.508	0.000	0.000	0.000	0.000
128	A	141	THR	0	-0.048	-0.034	21.867	-0.427	-0.427	0.000	0.000	0.000	0.000
129	A	142	SER	0	0.000	0.002	21.470	0.509	0.509	0.000	0.000	0.000	0.000
130	A	143	ILE	0	0.025	0.012	15.228	-0.392	-0.392	0.000	0.000	0.000	0.000
131	A	144	VAL	0	-0.023	-0.006	18.959	-0.107	-0.107	0.000	0.000	0.000	0.000
132	A	145	SER	0	0.042	0.033	16.877	1.320	1.320	0.000	0.000	0.000	0.000
133	A	146	ASN	0	0.031	0.001	18.423	0.455	0.455	0.000	0.000	0.000	0.000
134	A	147	GLN	0	0.023	0.018	21.358	-1.276	-1.276	0.000	0.000	0.000	0.000
135	A	148	GLN	0	0.020	0.013	23.405	0.202	0.202	0.000	0.000	0.000	0.000
136	A	149	PHE	0	-0.039	-0.031	24.696	-0.530	-0.530	0.000	0.000	0.000	0.000
137	A	150	ALA	0	0.026	-0.001	28.588	0.036	0.036	0.000	0.000	0.000	0.000
138	A	151	MET	0	0.004	0.006	31.013	-0.125	-0.125	0.000	0.000	0.000	0.000
139	A	152	ARG	1	0.832	0.932	32.856	-9.714	-9.714	0.000	0.000	0.000	0.000
140	A	153	PRO	0	0.054	0.027	35.309	0.058	0.058	0.000	0.000	0.000	0.000
141	A	154	VAL	0	-0.004	0.014	34.234	-0.063	-0.063	0.000	0.000	0.000	0.000
142	A	155	LEU	0	0.025	0.026	28.276	0.259	0.259	0.000	0.000	0.000	0.000
143	A	156	THR	0	0.014	0.003	28.847	-0.223	-0.223	0.000	0.000	0.000	0.000
144	A	157	THR	0	-0.049	-0.014	24.975	0.288	0.288	0.000	0.000	0.000	0.000
145	A	158	LEU	0	0.018	0.010	23.889	-0.339	-0.339	0.000	0.000	0.000	0.000
146	A	159	LYS	1	0.929	0.966	22.248	-11.740	-11.740	0.000	0.000	0.000	0.000
147	A	160	VAL	0	0.018	-0.003	19.186	-0.556	-0.556	0.000	0.000	0.000	0.000
148	A	161	PRO	0	0.004	0.016	19.140	0.866	0.866	0.000	0.000	0.000	0.000
149	A	162	LYS	1	0.946	0.961	14.234	-20.370	-20.370	0.000	0.000	0.000	0.000
150	A	163	GLY	0	-0.040	-0.024	16.341	-0.865	-0.865	0.000	0.000	0.000	0.000
151	A	164	ALA	0	-0.015	-0.001	17.881	-0.597	-0.597	0.000	0.000	0.000	0.000
152	A	165	HIS	0	-0.010	-0.004	17.484	0.643	0.643	0.000	0.000	0.000	0.000
153	A	166	ALA	0	-0.004	-0.009	16.803	-0.816	-0.816	0.000	0.000	0.000	0.000
154	A	167	GLY	0	0.034	0.032	16.662	1.093	1.093	0.000	0.000	0.000	0.000
155	A	168	TYR	0	-0.023	-0.011	13.474	-0.129	-0.129	0.000	0.000	0.000	0.000
156	A	169	VAL	0	0.012	-0.005	16.515	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	170	ASP	-1	-0.782	-0.883	16.700	19.458	19.458	0.000	0.000	0.000	0.000
158	A	171	LYS	1	0.799	0.883	18.682	-14.358	-14.358	0.000	0.000	0.000	0.000
159	A	172	ILE	0	-0.047	0.001	16.776	-0.953	-0.953	0.000	0.000	0.000	0.000
160	A	173	SER	0	-0.036	-0.035	20.970	-0.338	-0.338	0.000	0.000	0.000	0.000
161	A	174	GLN	0	0.026	0.009	22.845	0.036	0.036	0.000	0.000	0.000	0.000
162	A	175	TYR	0	0.012	0.009	24.381	0.032	0.032	0.000	0.000	0.000	0.000
163	A	176	LYS	1	0.856	0.918	25.470	-11.600	-11.600	0.000	0.000	0.000	0.000
164	A	177	GLY	0	0.045	0.054	23.305	0.138	0.138	0.000	0.000	0.000	0.000
165	A	178	GLN	0	0.026	0.023	19.610	0.174	0.174	0.000	0.000	0.000	0.000
166	A	179	TYR	0	0.046	0.011	13.799	0.388	0.388	0.000	0.000	0.000	0.000
167	A	180	GLU	-1	-0.856	-0.903	17.643	13.076	13.076	0.000	0.000	0.000	0.000
168	A	181	LEU	0	-0.002	0.008	16.316	1.033	1.033	0.000	0.000	0.000	0.000
169	A	182	LEU	0	-0.046	-0.028	18.900	-1.066	-1.066	0.000	0.000	0.000	0.000
170	A	183	LEU	0	0.007	-0.007	20.785	0.464	0.464	0.000	0.000	0.000	0.000
171	A	184	PRO	0	0.042	0.013	21.640	-0.459	-0.459	0.000	0.000	0.000	0.000
172	A	185	ARG	1	0.831	0.923	24.441	-11.007	-11.007	0.000	0.000	0.000	0.000
173	A	186	ASN	0	-0.017	-0.012	28.058	0.041	0.041	0.000	0.000	0.000	0.000
174	A	187	THR	0	0.017	0.019	25.844	0.103	0.103	0.000	0.000	0.000	0.000
175	A	188	LYS	1	0.902	0.939	28.054	-10.757	-10.757	0.000	0.000	0.000	0.000
176	A	189	TYR	0	0.009	-0.004	28.200	0.417	0.417	0.000	0.000	0.000	0.000
177	A	190	LYS	1	0.926	0.975	29.831	-9.761	-9.761	0.000	0.000	0.000	0.000
178	A	191	ILE	0	0.008	0.003	31.067	0.354	0.354	0.000	0.000	0.000	0.000
179	A	192	ASP	-1	-0.847	-0.885	29.732	10.290	10.290	0.000	0.000	0.000	0.000
180	A	193	LYS	1	0.923	0.963	33.061	-9.188	-9.188	0.000	0.000	0.000	0.000
181	A	194	MET	0	-0.011	0.004	34.104	0.207	0.207	0.000	0.000	0.000	0.000
182	A	195	TYR	0	-0.111	-0.078	31.814	-0.383	-0.383	0.000	0.000	0.000	0.000
183	A	196	ILE	0	0.007	0.006	37.245	0.130	0.130	0.000	0.000	0.000	0.000
184	A	197	ILE	0	0.005	0.007	32.930	-0.040	-0.040	0.000	0.000	0.000	0.000
185	A	198	VAL	0	-0.001	-0.006	37.297	-0.100	-0.100	0.000	0.000	0.000	0.000
186	A	199	ASN	0	0.018	0.020	35.664	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	200	LYS	1	0.996	0.991	38.786	-7.918	-7.918	0.000	0.000	0.000	0.000
188	A	201	GLY	0	0.002	0.000	40.436	0.085	0.085	0.000	0.000	0.000	0.000
189	A	202	SER	0	0.013	0.004	38.676	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	203	GLU	-1	-0.794	-0.860	40.036	7.310	7.310	0.000	0.000	0.000	0.000
191	A	204	THR	0	0.020	0.032	34.029	0.081	0.081	0.000	0.000	0.000	0.000
192	A	205	ILE	0	-0.016	-0.005	37.087	-0.057	-0.057	0.000	0.000	0.000	0.000
193	A	206	LYS	1	0.852	0.920	29.096	-10.476	-10.476	0.000	0.000	0.000	0.000
194	A	207	ILE	0	0.016	-0.007	32.417	-0.222	-0.222	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.833	-0.907	29.009	10.826	10.826	0.000	0.000	0.000	0.000
196	A	209	ALA	0	0.009	-0.001	28.629	-0.334	-0.334	0.000	0.000	0.000	0.000
197	A	210	THR	0	-0.010	-0.034	25.635	0.738	0.738	0.000	0.000	0.000	0.000
198	A	211	VAL	0	-0.014	-0.001	23.711	-0.441	-0.441	0.000	0.000	0.000	0.000
199	A	212	GLN	0	-0.007	-0.010	25.224	0.493	0.493	0.000	0.000	0.000	0.000
200	A	213	PRO	0	-0.004	0.008	23.361	-0.138	-0.138	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:GLU)