FMO DATABASE

FMODB ID: V2191

Calculation Name: 2D13-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D13

Chain ID: A

ChEMBL ID:

UniProt ID: O58996

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2634811.859601
FMO2-HF: Nuclear repulsion	2550201.208263
FMO2-HF: Total energy	-84610.651339
FMO2-MP2: Total energy	-84863.210047

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:1:ACE )

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

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.
-0.682	-0.448	2.731	-1.114	-1.851	0.005

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.025

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	3	GLY	0	0.054	0.034	3.854	0.771	1.555	-0.005	-0.342	-0.437	-0.001
4	A	4	LEU	0	-0.032	-0.001	7.073	0.032	0.032	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.014	0.000	9.229	0.047	0.047	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.784	-0.885	6.874	-1.285	-1.285	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.039	-0.023	8.614	0.099	0.099	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.018	0.020	9.830	0.089	0.089	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.008	-0.016	12.145	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.006	0.011	14.476	0.026	0.026	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.060	-0.075	16.519	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.026	-0.005	18.621	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.052	0.030	20.705	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.055	0.027	21.890	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.866	0.920	22.059	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.784	-0.873	22.048	0.054	0.054	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.025	-0.006	18.965	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.002	0.011	17.477	0.035	0.035	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.089	-0.093	17.419	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.023	-0.005	17.434	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.010	-0.003	11.614	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.002	-0.007	13.037	0.013	0.013	0.000	0.000	0.000	0.000
23	A	23	TRP	0	-0.004	-0.014	14.091	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.022	0.022	11.258	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.018	0.004	7.918	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.941	0.976	10.331	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.139	-0.072	12.740	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.030	0.015	9.289	-0.050	-0.050	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.027	0.001	8.493	-0.188	-0.188	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.823	0.936	2.235	0.379	-0.171	2.736	-0.772	-1.414	0.006
31	A	31	VAL	0	0.007	0.000	5.832	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.860	0.951	4.961	-0.090	-0.090	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.021	-0.002	7.576	0.096	0.096	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.011	0.027	11.018	-0.055	-0.055	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.027	-0.002	13.890	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.046	-0.013	16.981	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	37	MET	0	0.005	0.041	20.200	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.012	-0.009	23.384	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.010	-0.008	26.706	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.924	-0.954	30.244	0.039	0.039	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.025	-0.004	32.179	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	NME	0	-0.004	0.002	35.095	0.000	0.000	0.000	0.000	0.000	0.000
43	A	50	ACE	0	0.057	0.018	30.357	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	51	ASN	0	-0.006	-0.020	27.903	0.001	0.001	0.000	0.000	0.000	0.000
45	A	52	VAL	0	0.095	0.044	24.332	0.006	0.006	0.000	0.000	0.000	0.000
46	A	53	GLU	-1	-0.957	-0.918	23.519	0.109	0.109	0.000	0.000	0.000	0.000
47	A	54	LEU	0	0.031	0.019	24.026	0.011	0.011	0.000	0.000	0.000	0.000
48	A	55	THR	0	-0.040	-0.083	19.820	0.016	0.016	0.000	0.000	0.000	0.000
49	A	56	SER	0	0.001	-0.006	18.683	0.026	0.026	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.023	0.000	18.656	0.029	0.029	0.000	0.000	0.000	0.000
51	A	58	GLN	0	0.057	0.030	17.818	0.025	0.025	0.000	0.000	0.000	0.000
52	A	59	ALA	0	0.029	0.033	14.599	0.035	0.035	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.923	0.965	13.956	-0.157	-0.157	0.000	0.000	0.000	0.000
54	A	61	ALA	0	-0.006	-0.003	15.289	0.036	0.036	0.000	0.000	0.000	0.000
55	A	62	LEU	0	0.003	0.011	11.904	0.019	0.019	0.000	0.000	0.000	0.000
56	A	63	GLY	0	-0.059	-0.015	10.753	0.118	0.118	0.000	0.000	0.000	0.000
57	A	64	ILE	0	-0.037	-0.016	8.181	0.200	0.200	0.000	0.000	0.000	0.000
58	A	65	PRO	0	-0.018	-0.004	9.001	-0.127	-0.127	0.000	0.000	0.000	0.000
59	A	66	ILE	0	0.000	-0.006	11.987	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	67	ILE	0	-0.009	-0.003	14.317	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	68	LYS	1	0.901	0.956	17.240	-0.146	-0.146	0.000	0.000	0.000	0.000
62	A	69	GLY	0	0.053	-0.001	20.919	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	70	PHE	0	-0.040	-0.034	23.137	0.002	0.002	0.000	0.000	0.000	0.000
64	A	71	THR	0	0.031	0.026	26.900	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	72	LYS	1	0.862	0.903	29.598	-0.047	-0.047	0.000	0.000	0.000	0.000
66	A	73	GLY	0	0.130	0.063	31.800	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.992	-0.964	33.332	0.022	0.022	0.000	0.000	0.000	0.000
68	A	75	LYS	1	0.920	0.934	33.204	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.957	-0.980	33.583	0.005	0.005	0.000	0.000	0.000	0.000
70	A	77	LYS	1	0.995	1.015	30.995	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.888	-0.952	28.791	0.028	0.028	0.000	0.000	0.000	0.000
72	A	79	VAL	0	-0.036	-0.028	27.474	0.002	0.002	0.000	0.000	0.000	0.000
73	A	80	GLU	-1	-0.911	-0.955	26.830	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	81	ASP	-1	-0.842	-0.919	26.368	0.027	0.027	0.000	0.000	0.000	0.000
75	A	82	LEU	0	-0.058	-0.032	20.905	0.005	0.005	0.000	0.000	0.000	0.000
76	A	83	LYS	1	0.923	0.952	21.985	0.022	0.022	0.000	0.000	0.000	0.000
77	A	84	ASN	0	0.013	-0.015	22.329	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	85	VAL	0	-0.050	-0.007	18.459	0.005	0.005	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.055	-0.043	17.157	0.005	0.005	0.000	0.000	0.000	0.000
80	A	87	GLU	-1	-0.918	-0.946	17.676	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	88	GLY	0	-0.008	0.010	18.664	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.093	-0.051	13.520	0.016	0.016	0.000	0.000	0.000	0.000
83	A	90	LYS	1	0.930	0.958	11.734	0.125	0.125	0.000	0.000	0.000	0.000
84	A	91	VAL	0	-0.061	-0.025	10.473	-0.048	-0.048	0.000	0.000	0.000	0.000
85	A	92	ASP	-1	-0.813	-0.910	11.826	-0.411	-0.411	0.000	0.000	0.000	0.000
86	A	93	GLY	0	0.007	-0.016	13.504	0.026	0.026	0.000	0.000	0.000	0.000
87	A	94	ILE	0	-0.022	0.010	14.005	0.014	0.014	0.000	0.000	0.000	0.000
88	A	95	VAL	0	-0.002	-0.009	13.430	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	96	ALA	0	0.009	-0.006	16.399	0.025	0.025	0.000	0.000	0.000	0.000
90	A	97	GLY	0	0.041	-0.009	19.739	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	98	ALA	0	-0.038	0.001	21.724	0.001	0.001	0.000	0.000	0.000	0.000
92	A	99	LEU	0	0.029	0.017	24.793	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	100	ALA	0	0.074	0.026	27.375	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	101	SER	0	0.009	0.010	30.006	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	102	ARG	1	1.025	1.007	29.914	0.012	0.012	0.000	0.000	0.000	0.000
96	A	103	TYR	0	0.040	0.020	31.267	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	104	GLN	0	-0.002	-0.010	27.866	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	105	LYS	1	0.866	0.942	25.848	0.025	0.025	0.000	0.000	0.000	0.000
99	A	106	GLU	-1	-0.876	-0.934	27.085	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	107	ARG	1	0.917	0.967	28.385	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	108	ILE	0	0.007	-0.001	22.408	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.898	-0.955	23.946	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	110	ASN	0	-0.006	-0.010	25.543	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	111	VAL	0	0.038	0.038	23.028	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	112	ALA	0	0.026	-0.002	20.963	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	113	ARG	1	0.899	0.953	22.440	0.030	0.030	0.000	0.000	0.000	0.000
107	A	114	GLU	-1	-0.924	-0.962	25.095	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	115	LEU	0	-0.043	-0.010	20.540	0.000	0.000	0.000	0.000	0.000	0.000
109	A	116	GLY	0	-0.029	0.007	20.977	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	117	LEU	0	-0.040	-0.008	16.221	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	118	LYS	1	0.913	0.953	16.896	0.217	0.217	0.000	0.000	0.000	0.000
112	A	119	VAL	0	0.017	0.005	17.878	0.006	0.006	0.000	0.000	0.000	0.000
113	A	120	TYR	0	-0.002	0.001	14.447	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	121	THR	0	-0.009	-0.018	18.920	0.015	0.015	0.000	0.000	0.000	0.000
115	A	122	PRO	0	0.009	0.011	18.036	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	123	ALA	0	0.032	-0.011	20.849	0.002	0.002	0.000	0.000	0.000	0.000
117	A	124	TRP	0	-0.071	-0.044	23.858	0.002	0.002	0.000	0.000	0.000	0.000
118	A	125	GLU	-1	-0.921	-0.962	26.222	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	126	LYS	1	0.868	1.002	24.679	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	127	ASP	-1	-0.839	-0.935	29.235	0.015	0.015	0.000	0.000	0.000	0.000
121	A	128	PRO	0	0.059	0.026	30.844	0.004	0.004	0.000	0.000	0.000	0.000
122	A	129	TYR	0	-0.030	-0.051	31.274	0.004	0.004	0.000	0.000	0.000	0.000
123	A	130	GLN	0	0.005	-0.026	30.570	0.004	0.004	0.000	0.000	0.000	0.000
124	A	131	TYR	0	-0.069	-0.044	23.964	0.004	0.004	0.000	0.000	0.000	0.000
125	A	132	MET	0	-0.013	-0.006	27.337	0.008	0.008	0.000	0.000	0.000	0.000
126	A	133	LEU	0	0.012	-0.002	28.784	0.006	0.006	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.837	-0.848	23.244	0.029	0.029	0.000	0.000	0.000	0.000
128	A	135	ILE	0	0.012	0.000	23.489	0.007	0.007	0.000	0.000	0.000	0.000
129	A	136	ILE	0	-0.029	-0.005	24.785	0.009	0.009	0.000	0.000	0.000	0.000
130	A	137	LYS	1	0.913	0.952	26.303	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	138	LEU	0	-0.077	-0.027	20.509	0.004	0.004	0.000	0.000	0.000	0.000
132	A	139	GLY	0	0.017	0.008	21.629	0.013	0.013	0.000	0.000	0.000	0.000
133	A	140	PHE	0	-0.053	-0.021	19.028	0.014	0.014	0.000	0.000	0.000	0.000
134	A	141	LYS	1	0.826	0.919	23.431	-0.101	-0.101	0.000	0.000	0.000	0.000
135	A	142	VAL	0	0.014	-0.010	24.710	0.008	0.008	0.000	0.000	0.000	0.000
136	A	143	VAL	0	0.059	0.036	26.908	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	144	PHE	0	0.003	0.008	29.405	0.002	0.002	0.000	0.000	0.000	0.000
138	A	145	VAL	0	0.012	-0.003	29.118	0.000	0.000	0.000	0.000	0.000	0.000
139	A	146	ALA	0	0.028	0.018	32.145	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	147	VAL	0	-0.055	-0.018	34.459	0.000	0.000	0.000	0.000	0.000	0.000
141	A	148	SER	0	-0.009	-0.017	37.130	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	149	ALA	0	0.099	0.051	39.309	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	150	TYR	0	0.004	0.008	41.278	0.001	0.001	0.000	0.000	0.000	0.000
144	A	151	GLY	0	0.044	0.012	44.089	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	152	LEU	0	-0.072	-0.024	37.759	0.001	0.001	0.000	0.000	0.000	0.000
146	A	153	ASN	0	0.040	0.068	41.822	0.002	0.002	0.000	0.000	0.000	0.000
147	A	154	GLU	-1	-0.819	-0.938	41.409	0.039	0.039	0.000	0.000	0.000	0.000
148	A	155	SER	0	-0.139	-0.109	40.943	0.003	0.003	0.000	0.000	0.000	0.000
149	A	156	TRP	0	0.024	0.007	36.103	0.003	0.003	0.000	0.000	0.000	0.000
150	A	157	LEU	0	-0.034	0.007	36.016	0.004	0.004	0.000	0.000	0.000	0.000
151	A	158	GLY	0	0.008	-0.011	33.618	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	159	ARG	1	0.789	0.920	34.086	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	160	GLU	-1	-0.911	-0.967	29.756	0.080	0.080	0.000	0.000	0.000	0.000
154	A	161	LEU	0	-0.039	-0.004	28.258	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	162	ASN	0	0.064	0.040	30.488	0.000	0.000	0.000	0.000	0.000	0.000
156	A	163	TYR	0	0.075	0.009	30.708	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	164	LYS	1	0.961	0.989	34.724	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	165	ASN	0	-0.040	-0.053	34.663	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	166	LEU	0	0.023	0.020	32.232	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	167	GLU	-1	-0.830	-0.886	35.505	0.021	0.021	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.934	-0.974	38.833	0.031	0.031	0.000	0.000	0.000	0.000
162	A	169	LEU	0	0.025	0.018	34.505	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	170	LYS	1	0.838	0.919	38.255	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	171	LYS	1	0.921	0.964	39.541	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	172	LEU	0	-0.022	-0.025	41.435	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	173	SER	0	-0.025	-0.010	39.268	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	174	GLU	-1	-0.858	-0.929	41.374	0.014	0.014	0.000	0.000	0.000	0.000
168	A	175	LYS	1	0.831	0.907	44.188	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	176	TYR	0	-0.024	-0.014	44.046	0.000	0.000	0.000	0.000	0.000	0.000
170	A	177	GLY	0	-0.009	0.020	43.122	0.000	0.000	0.000	0.000	0.000	0.000
171	A	178	ILE	0	0.016	0.028	38.142	0.000	0.000	0.000	0.000	0.000	0.000
172	A	179	HIS	0	-0.057	0.005	35.170	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	180	ILE	0	0.006	-0.015	34.101	0.003	0.003	0.000	0.000	0.000	0.000
174	A	181	ALA	0	-0.001	-0.022	29.910	0.004	0.004	0.000	0.000	0.000	0.000
175	A	182	GLY	0	0.000	0.006	30.599	0.004	0.004	0.000	0.000	0.000	0.000
176	A	183	GLU	-1	-0.841	-0.937	31.429	0.022	0.022	0.000	0.000	0.000	0.000
177	A	184	GLY	0	0.012	-0.002	32.755	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	185	GLY	0	0.005	0.011	33.485	0.000	0.000	0.000	0.000	0.000	0.000
179	A	186	GLU	-1	-0.881	-0.935	34.447	0.025	0.025	0.000	0.000	0.000	0.000
180	A	187	PHE	0	-0.025	-0.017	30.805	0.002	0.002	0.000	0.000	0.000	0.000
181	A	188	GLU	-1	-0.940	-0.942	29.740	0.058	0.058	0.000	0.000	0.000	0.000
182	A	189	THR	0	-0.050	-0.044	26.893	0.002	0.002	0.000	0.000	0.000	0.000
183	A	190	PHE	0	0.042	0.021	23.233	0.005	0.005	0.000	0.000	0.000	0.000
184	A	191	VAL	0	-0.036	-0.013	20.674	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	192	LEU	0	0.021	0.013	22.184	0.015	0.015	0.000	0.000	0.000	0.000
186	A	193	ASP	-1	-0.777	-0.908	20.313	0.186	0.186	0.000	0.000	0.000	0.000
187	A	194	MET	0	0.014	0.056	14.774	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	195	PRO	0	0.028	-0.002	16.743	0.027	0.027	0.000	0.000	0.000	0.000
189	A	196	PHE	0	0.021	-0.011	11.369	0.011	0.011	0.000	0.000	0.000	0.000
190	A	197	PHE	0	-0.072	0.001	13.292	0.068	0.068	0.000	0.000	0.000	0.000
191	A	198	LYS	1	0.973	0.973	10.227	-0.722	-0.722	0.000	0.000	0.000	0.000
192	A	199	ALA	0	-0.008	0.001	15.871	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	200	LYS	1	0.895	0.953	19.274	-0.131	-0.131	0.000	0.000	0.000	0.000
194	A	201	ILE	0	-0.017	-0.008	20.665	0.002	0.002	0.000	0.000	0.000	0.000
195	A	202	VAL	0	0.012	0.012	24.121	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	203	ILE	0	-0.004	-0.015	27.777	0.002	0.002	0.000	0.000	0.000	0.000
197	A	204	ASP	-1	-0.903	-0.940	30.365	0.100	0.100	0.000	0.000	0.000	0.000
198	A	205	ASP	-1	-0.898	-0.967	32.787	0.059	0.059	0.000	0.000	0.000	0.000
199	A	206	ALA	0	-0.017	-0.001	33.495	0.005	0.005	0.000	0.000	0.000	0.000
200	A	207	GLU	-1	-0.834	-0.875	35.540	0.048	0.048	0.000	0.000	0.000	0.000
201	A	208	LYS	1	0.909	0.951	37.434	-0.044	-0.044	0.000	0.000	0.000	0.000
202	A	209	PHE	0	0.025	0.022	38.183	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	210	TRP	0	0.052	0.023	40.456	0.001	0.001	0.000	0.000	0.000	0.000
204	A	211	ASP	-1	-0.818	-0.906	42.738	0.031	0.031	0.000	0.000	0.000	0.000
205	A	212	GLY	0	-0.002	-0.010	45.020	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	213	LEU	0	-0.104	-0.051	45.193	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	214	SER	0	-0.018	0.012	39.846	0.000	0.000	0.000	0.000	0.000	0.000
208	A	215	GLY	0	-0.001	-0.012	39.355	0.000	0.000	0.000	0.000	0.000	0.000
209	A	216	LYS	1	0.929	0.952	35.136	-0.045	-0.045	0.000	0.000	0.000	0.000
210	A	217	PHE	0	0.001	-0.001	32.339	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	218	ILE	0	0.005	0.009	32.909	0.004	0.004	0.000	0.000	0.000	0.000
212	A	219	ILE	0	0.007	-0.024	28.325	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	220	LYS	1	0.814	0.907	31.456	-0.057	-0.057	0.000	0.000	0.000	0.000
214	A	221	ARG	1	0.942	0.972	30.928	-0.083	-0.083	0.000	0.000	0.000	0.000
215	A	222	ALA	0	0.018	0.003	27.455	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	223	HIS	1	0.816	0.918	25.994	-0.113	-0.113	0.000	0.000	0.000	0.000
217	A	224	LEU	0	-0.020	-0.029	19.601	0.002	0.002	0.000	0.000	0.000	0.000
218	A	225	GLU	-1	-0.917	-0.959	23.495	0.116	0.116	0.000	0.000	0.000	0.000
219	A	226	TRP	0	-0.064	-0.051	15.834	0.014	0.014	0.000	0.000	0.000	0.000
220	A	227	LYS	0	-0.072	-0.029	17.842	-0.019	-0.019	0.000	0.000	0.000	0.000

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