FMO DATABASE

FMODB ID: N3RGQ

Calculation Name: 1WDJ-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WDJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SI60

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:

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	187
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2017430.978015
FMO2-HF: Nuclear repulsion	1946401.428726
FMO2-HF: Total energy	-71029.54929
FMO2-MP2: Total energy	-71242.57574

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.
5.917	-9.97	37.453	-14.135	-7.431	-0.053

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 : 0.060 / q_NPA : -0.034

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	LEU	0	0.001	0.001	3.751	0.462	0.824	-0.001	-0.222	-0.139	0.001
4	A	4	VAL	0	0.003	-0.012	6.739	0.247	0.247	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.039	-0.020	9.003	0.213	0.213	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.900	-0.971	12.656	-0.419	-0.419	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.005	0.019	15.012	0.047	0.047	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.060	-0.017	18.304	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.880	0.904	20.119	0.252	0.252	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.016	0.016	18.374	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.012	0.026	15.395	0.029	0.029	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.013	-0.041	18.577	0.022	0.022	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.805	-0.921	20.010	-0.175	-0.175	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.871	-0.930	21.237	-0.148	-0.148	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.846	-0.912	20.002	-0.247	-0.247	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.010	0.012	15.157	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.965	0.992	18.347	0.129	0.129	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.982	0.990	21.012	0.175	0.175	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.041	-0.017	16.190	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.027	0.009	17.297	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.984	-0.983	18.273	-0.125	-0.125	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.089	-0.051	20.640	0.016	0.016	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.128	-0.052	16.254	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.088	0.039	16.751	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.018	-0.010	15.598	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.063	-0.038	11.247	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.031	0.034	9.670	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	28	TRP	0	-0.010	-0.024	10.698	-0.223	-0.223	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.779	-0.857	8.499	-0.544	-0.544	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.784	0.897	11.930	0.181	0.181	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.039	0.027	10.614	0.058	0.058	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.003	-0.018	11.748	0.057	0.057	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.935	-0.967	13.052	-0.336	-0.336	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.019	-0.003	14.981	0.023	0.023	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.900	0.947	11.865	0.487	0.487	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.027	0.017	12.265	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.028	-0.002	7.332	-0.179	-0.179	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.048	0.022	8.015	0.283	0.283	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.027	0.012	5.612	-0.461	-0.461	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.004	0.014	7.007	0.224	0.224	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.018	0.010	9.034	0.121	0.121	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.002	0.000	11.397	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.028	-0.003	13.412	0.015	0.015	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.826	-0.916	13.526	0.213	0.213	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.027	0.001	9.655	0.031	0.031	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.031	0.027	12.557	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.783	0.891	15.551	-0.204	-0.204	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.812	0.885	12.938	-0.356	-0.356	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.059	0.032	13.771	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.029	0.041	15.741	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.013	0.008	19.319	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.004	-0.008	15.679	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.056	0.016	19.115	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.024	-0.001	20.575	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.064	-0.041	22.413	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.009	0.022	20.801	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.023	0.000	23.879	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.935	0.972	26.172	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	59	TRP	0	-0.036	-0.019	26.689	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.017	-0.025	27.361	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-1.006	-0.979	29.301	0.020	0.020	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.989	-0.987	31.804	0.047	0.047	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.892	0.951	31.704	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.012	-0.005	32.544	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.004	-0.016	30.473	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.013	-0.036	28.537	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.024	0.014	26.008	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.021	-0.013	22.342	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.011	-0.001	20.447	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.857	-0.941	19.339	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.004	-0.015	13.929	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.087	-0.011	14.679	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.007	0.005	16.886	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.008	0.007	15.870	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.001	-0.023	16.334	0.024	0.024	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.865	0.927	17.010	0.103	0.103	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.002	-0.009	15.520	0.038	0.038	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.009	-0.006	19.207	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.786	-0.850	16.470	-0.181	-0.181	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.006	0.009	18.912	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.042	-0.014	13.561	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.048	-0.030	14.466	0.045	0.045	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.018	-0.017	10.435	-0.080	-0.080	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.012	-0.024	11.625	0.052	0.052	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.021	0.015	11.663	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.814	-0.917	11.042	0.224	0.224	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.035	-0.025	13.801	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.016	0.012	16.903	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.004	0.003	19.271	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.018	0.009	22.751	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.904	-0.957	24.943	0.016	0.016	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.934	0.954	28.486	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.015	0.007	31.297	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.007	-0.002	27.433	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	TRP	0	0.039	0.010	24.951	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.890	-0.967	29.045	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.075	-0.030	31.169	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.008	0.020	26.153	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.034	-0.020	30.790	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.903	-0.972	30.938	-0.048	-0.048	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.011	0.001	30.686	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.899	-0.945	27.461	-0.070	-0.070	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.754	0.875	26.077	0.030	0.030	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.937	-0.959	26.155	-0.066	-0.066	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.024	0.010	24.643	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.044	-0.032	18.635	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.024	0.018	21.130	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.048	-0.008	21.715	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.018	-0.013	21.960	0.013	0.013	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.026	0.018	19.888	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.039	-0.009	18.554	0.013	0.013	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.923	0.974	20.684	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.039	-0.029	20.049	0.010	0.010	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.014	0.018	14.518	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.020	-0.028	15.147	0.031	0.031	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.744	-0.842	9.522	0.064	0.064	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.043	-0.032	10.560	0.053	0.053	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.825	0.917	6.322	-1.742	-1.742	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.023	0.008	6.067	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.003	-0.018	6.468	0.388	0.388	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.030	-0.014	5.167	0.055	0.055	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.040	0.057	1.999	6.644	-2.014	20.902	-8.518	-3.726	-0.014
123	A	123	ASP	-1	-0.832	-0.914	2.502	0.251	-1.820	0.641	1.751	-0.321	-0.003
124	A	124	PRO	0	-0.022	-0.038	4.493	0.094	0.267	0.000	-0.021	-0.152	0.000
125	A	125	GLU	-1	-0.793	-0.892	7.347	0.387	0.387	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.930	-0.931	2.099	0.795	-4.882	15.911	-7.114	-3.119	-0.037
127	A	127	LEU	0	0.009	0.008	4.960	-0.598	-0.614	0.000	-0.011	0.026	0.000
128	A	128	ARG	1	0.811	0.883	6.136	-0.875	-0.875	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.021	-0.001	7.706	-0.167	-0.167	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.827	0.890	6.784	0.151	0.151	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.020	0.000	8.859	-0.066	-0.066	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.014	0.012	11.914	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.037	-0.016	9.911	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.023	-0.021	10.928	-0.037	-0.037	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.019	-0.014	14.934	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.790	0.905	14.499	0.135	0.135	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.079	-0.070	15.872	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.004	0.003	19.165	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.042	0.010	16.924	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.034	-0.037	19.873	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.036	-0.026	19.971	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.047	0.039	15.932	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.057	-0.026	15.892	0.020	0.020	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.062	0.035	9.210	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.013	-0.005	12.579	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.776	-0.890	10.866	0.985	0.985	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.016	-0.030	11.118	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.060	-0.036	10.102	-0.067	-0.067	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.029	-0.007	13.641	-0.052	-0.052	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.892	0.956	15.311	-0.314	-0.314	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.000	0.002	15.612	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.008	-0.003	15.452	0.038	0.038	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.853	-0.931	13.994	0.394	0.394	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.034	-0.020	16.000	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.020	0.002	13.243	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.886	0.927	17.975	-0.123	-0.123	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.055	0.029	21.101	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.032	-0.012	22.223	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.896	0.947	22.611	-0.075	-0.075	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.002	0.006	21.448	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.011	0.013	17.150	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.010	-0.003	19.137	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.891	0.943	14.670	-0.403	-0.403	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.043	-0.030	19.119	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.824	-0.908	19.058	0.324	0.324	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.008	0.005	20.734	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.028	0.002	21.881	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.927	-0.964	23.090	0.131	0.131	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.950	0.951	24.574	-0.095	-0.095	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.010	0.015	20.953	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.021	0.000	24.304	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.014	-0.002	21.221	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.832	-0.874	24.985	0.059	0.059	0.000	0.000	0.000	0.000
174	A	174	PRO	0	-0.042	-0.044	27.491	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.820	-0.918	24.069	0.070	0.070	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.013	0.000	22.495	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.026	-0.019	27.064	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.001	-0.015	30.707	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.008	0.020	22.416	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.026	-0.028	26.097	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.015	0.016	18.533	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.027	-0.036	23.301	0.010	0.010	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.076	0.000	18.680	0.007	0.007	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.037	0.028	20.258	0.014	0.014	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.064	-0.027	21.582	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.041	-0.018	16.710	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	187	TRP	-1	-0.797	-0.842	16.076	0.304	0.304	0.000	0.000	0.000	0.000

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