FMO DATABASE

FMODB ID: 7GJ5K

Calculation Name: 5BVL-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BVL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-07

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	186
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2204386.935155
FMO2-HF: Nuclear repulsion	2129226.670284
FMO2-HF: Total energy	-75160.264871
FMO2-MP2: Total energy	-75383.67312

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:0:ACE )

Summations of interaction energy for fragment #1(A:0: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.
-0.228	1.741	0.04	-0.926	-1.084	-0.004

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.028

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	2	LYS	1	0.991	1.017	3.842	1.445	2.308	-0.005	-0.414	-0.444	-0.001
4	A	3	ASP	-1	-0.966	-0.999	3.424	-0.728	0.082	0.041	-0.465	-0.386	-0.003
5	A	4	GLU	-1	-0.965	-0.973	3.604	0.941	1.217	0.004	-0.045	-0.236	0.000
6	A	5	ALA	0	0.027	0.006	5.283	0.127	0.147	0.000	-0.002	-0.018	0.000
7	A	6	TRP	0	-0.062	-0.031	8.154	0.131	0.131	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.809	0.899	8.252	-0.285	-0.285	0.000	0.000	0.000	0.000
9	A	8	CYS	0	0.015	0.005	9.549	0.015	0.015	0.000	0.000	0.000	0.000
10	A	9	VAL	0	0.074	0.046	11.974	0.010	0.010	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.871	-0.902	13.318	0.239	0.239	0.000	0.000	0.000	0.000
12	A	11	GLN	0	0.013	0.020	13.794	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.012	-0.002	15.800	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.974	0.990	17.878	0.002	0.002	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.749	0.862	18.000	-0.083	-0.083	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.893	-0.949	19.589	0.053	0.053	0.000	0.000	0.000	0.000
17	A	16	GLY	0	-0.016	0.005	22.109	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.029	-0.022	21.420	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	18	THR	0	-0.004	0.010	22.858	0.002	0.002	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.031	-0.016	23.931	0.003	0.003	0.000	0.000	0.000	0.000
21	A	20	ILE	0	-0.028	-0.006	17.435	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	21	ALA	0	0.000	-0.001	18.866	0.000	0.000	0.000	0.000	0.000	0.000
23	A	22	TYR	0	-0.055	-0.030	10.480	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.929	0.972	14.971	0.280	0.280	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.052	-0.050	13.916	-0.052	-0.052	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.827	-0.920	14.352	-0.301	-0.301	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.825	-0.904	14.649	-0.208	-0.208	0.000	0.000	0.000	0.000
28	A	27	TRP	0	0.038	0.012	16.431	0.016	0.016	0.000	0.000	0.000	0.000
29	A	28	ARG	1	0.878	0.938	17.167	0.141	0.141	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.835	-0.898	12.672	-0.349	-0.349	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.070	0.045	15.117	0.027	0.027	0.000	0.000	0.000	0.000
32	A	31	LYS	1	0.877	0.934	17.647	0.102	0.102	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.856	-0.931	15.510	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	33	ALA	0	-0.011	-0.006	15.153	0.027	0.027	0.000	0.000	0.000	0.000
35	A	34	TRP	0	-0.006	0.038	16.909	0.016	0.016	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.838	0.890	18.840	0.043	0.043	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.767	0.861	14.645	0.072	0.072	0.000	0.000	0.000	0.000
38	A	37	GLY	0	-0.069	-0.041	17.415	0.018	0.018	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.007	0.026	17.463	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.826	-0.911	19.395	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	40	ILE	0	-0.050	-0.020	21.607	0.000	0.000	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.014	-0.009	19.429	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	42	ILE	0	-0.024	-0.015	18.870	0.012	0.012	0.000	0.000	0.000	0.000
44	A	43	VAL	0	0.022	0.012	18.963	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	44	ASP	-1	-0.853	-0.924	17.387	-0.308	-0.308	0.000	0.000	0.000	0.000
46	A	45	ALA	0	-0.070	-0.031	19.688	0.008	0.008	0.000	0.000	0.000	0.000
47	A	46	THR	0	0.038	0.014	18.953	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.880	-0.930	21.694	-0.146	-0.146	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.893	0.943	24.711	0.124	0.124	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.945	-0.959	26.995	-0.107	-0.107	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.859	-0.932	21.843	-0.153	-0.153	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.004	-0.002	23.361	0.001	0.001	0.000	0.000	0.000	0.000
53	A	52	TRP	0	-0.021	-0.031	24.312	0.010	0.010	0.000	0.000	0.000	0.000
54	A	53	LYS	1	1.005	1.008	26.325	0.115	0.115	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.036	-0.029	19.542	0.008	0.008	0.000	0.000	0.000	0.000
56	A	55	VAL	0	0.006	0.018	24.319	0.006	0.006	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.947	-0.971	26.494	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	57	GLN	0	-0.056	-0.023	24.888	0.011	0.011	0.000	0.000	0.000	0.000
59	A	58	LEU	0	0.008	-0.014	21.845	0.009	0.009	0.000	0.000	0.000	0.000
60	A	59	ARG	1	1.005	0.994	25.993	0.073	0.073	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.824	0.909	29.600	0.087	0.087	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.890	-0.938	25.320	-0.069	-0.069	0.000	0.000	0.000	0.000
63	A	62	GLY	0	-0.020	0.005	28.255	0.005	0.005	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.035	-0.026	25.075	0.003	0.003	0.000	0.000	0.000	0.000
65	A	64	THR	0	-0.030	-0.027	26.871	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	65	GLN	0	0.027	0.021	25.800	0.003	0.003	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.015	0.014	24.845	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.019	0.003	23.193	0.008	0.008	0.000	0.000	0.000	0.000
69	A	68	TYR	0	-0.006	-0.007	23.827	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.831	0.910	18.880	0.254	0.254	0.000	0.000	0.000	0.000
71	A	70	SER	0	-0.030	-0.023	24.261	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.854	-0.920	26.333	-0.128	-0.128	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.752	-0.852	28.347	-0.084	-0.084	0.000	0.000	0.000	0.000
74	A	73	TRP	0	0.024	-0.015	31.173	0.000	0.000	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.766	0.874	33.375	0.087	0.087	0.000	0.000	0.000	0.000
76	A	75	ASP	-1	-0.834	-0.926	29.151	-0.116	-0.116	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.016	-0.002	27.955	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.874	0.931	30.916	0.065	0.065	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.908	-0.971	32.496	-0.076	-0.076	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.004	0.006	28.604	0.001	0.001	0.000	0.000	0.000	0.000
81	A	80	TRP	0	-0.032	-0.006	30.546	0.002	0.002	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.838	0.923	32.907	0.071	0.071	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.833	0.935	31.021	0.089	0.089	0.000	0.000	0.000	0.000
84	A	83	GLY	0	-0.055	-0.034	31.371	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	84	ALA	0	-0.016	0.013	28.260	0.000	0.000	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.873	-0.945	29.072	-0.070	-0.070	0.000	0.000	0.000	0.000
87	A	86	ILE	0	-0.035	-0.020	26.297	0.003	0.003	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.042	-0.030	27.376	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	88	ILE	0	-0.013	-0.014	22.804	0.004	0.004	0.000	0.000	0.000	0.000
90	A	89	VAL	0	0.027	0.016	26.577	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	90	ASP	-1	-0.877	-0.963	22.779	-0.181	-0.181	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.011	-0.003	26.010	0.004	0.004	0.000	0.000	0.000	0.000
93	A	92	THR	0	-0.004	-0.002	24.549	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.864	-0.942	27.445	-0.076	-0.076	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.886	0.943	31.157	0.075	0.075	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.890	-0.962	32.934	-0.058	-0.058	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.876	-0.927	33.586	-0.072	-0.072	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.003	0.023	31.047	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	98	TRP	0	-0.018	-0.028	32.717	0.002	0.002	0.000	0.000	0.000	0.000
100	A	99	LYS	1	1.004	1.015	35.488	0.065	0.065	0.000	0.000	0.000	0.000
101	A	100	GLN	0	-0.043	-0.016	31.967	0.001	0.001	0.000	0.000	0.000	0.000
102	A	101	VAL	0	0.019	0.012	32.863	0.001	0.001	0.000	0.000	0.000	0.000
103	A	102	GLU	-1	-0.895	-0.949	35.090	-0.051	-0.051	0.000	0.000	0.000	0.000
104	A	103	GLN	0	-0.031	-0.004	37.332	0.005	0.005	0.000	0.000	0.000	0.000
105	A	104	LEU	0	0.020	-0.002	32.403	0.003	0.003	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.982	1.015	36.954	0.050	0.050	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.751	0.863	39.139	0.059	0.059	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.879	-0.922	38.718	-0.056	-0.056	0.000	0.000	0.000	0.000
109	A	108	GLY	0	-0.008	-0.007	40.703	0.001	0.001	0.000	0.000	0.000	0.000
110	A	109	ALA	0	-0.042	-0.026	34.890	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	THR	0	-0.024	-0.016	35.092	0.001	0.001	0.000	0.000	0.000	0.000
112	A	111	GLN	0	0.026	0.014	30.947	0.001	0.001	0.000	0.000	0.000	0.000
113	A	112	ILE	0	0.001	0.024	30.995	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	113	ALA	0	0.016	0.000	26.875	0.003	0.003	0.000	0.000	0.000	0.000
115	A	114	TYR	0	0.010	-0.014	28.222	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	115	ARG	1	0.848	0.941	18.668	0.203	0.203	0.000	0.000	0.000	0.000
117	A	116	SER	0	0.025	-0.005	25.341	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	ASP	-1	-0.857	-0.924	24.014	-0.099	-0.099	0.000	0.000	0.000	0.000
119	A	118	ASP	-1	-0.755	-0.858	25.307	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	119	TRP	0	0.029	-0.007	29.003	0.002	0.002	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.817	0.910	30.684	0.055	0.055	0.000	0.000	0.000	0.000
122	A	121	ASP	-1	-0.796	-0.907	30.814	-0.070	-0.070	0.000	0.000	0.000	0.000
123	A	122	LEU	0	0.010	0.012	26.986	0.002	0.002	0.000	0.000	0.000	0.000
124	A	123	LYS	1	0.895	0.951	31.423	0.041	0.041	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.929	-0.970	34.824	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	125	ALA	0	0.024	0.002	32.552	0.002	0.002	0.000	0.000	0.000	0.000
127	A	126	TRP	0	-0.026	-0.007	34.135	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	LYS	1	0.852	0.937	35.360	0.045	0.045	0.000	0.000	0.000	0.000
129	A	128	LYS	1	0.799	0.914	37.331	0.055	0.055	0.000	0.000	0.000	0.000
130	A	129	GLY	0	-0.044	-0.033	37.472	0.000	0.000	0.000	0.000	0.000	0.000
131	A	130	ALA	0	-0.031	0.005	31.731	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.857	-0.936	33.026	-0.052	-0.052	0.000	0.000	0.000	0.000
133	A	132	ILE	0	-0.083	-0.040	26.552	0.000	0.000	0.000	0.000	0.000	0.000
134	A	133	LEU	0	-0.037	-0.023	28.499	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	134	ILE	0	-0.020	-0.025	22.016	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	VAL	0	0.009	0.006	23.119	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.895	-0.958	19.041	-0.203	-0.203	0.000	0.000	0.000	0.000
138	A	137	ALA	0	0.010	0.020	18.468	0.010	0.010	0.000	0.000	0.000	0.000
139	A	138	THR	0	-0.051	-0.034	16.224	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	139	ASP	-1	-0.917	-0.956	17.619	-0.091	-0.091	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.847	0.901	12.777	0.134	0.134	0.000	0.000	0.000	0.000
142	A	141	ASP	-1	-0.934	-0.954	18.693	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.848	-0.927	21.098	-0.052	-0.052	0.000	0.000	0.000	0.000
144	A	143	ALA	0	0.066	0.037	21.530	0.004	0.004	0.000	0.000	0.000	0.000
145	A	144	TRP	0	-0.023	-0.022	20.622	0.002	0.002	0.000	0.000	0.000	0.000
146	A	145	LYS	1	0.919	0.965	25.072	0.029	0.029	0.000	0.000	0.000	0.000
147	A	146	GLN	0	-0.027	-0.018	25.525	0.001	0.001	0.000	0.000	0.000	0.000
148	A	147	VAL	0	0.020	0.016	24.922	0.000	0.000	0.000	0.000	0.000	0.000
149	A	148	GLU	-1	-0.893	-0.950	28.026	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	149	GLN	0	-0.065	-0.033	30.901	0.003	0.003	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.016	0.009	29.026	0.002	0.002	0.000	0.000	0.000	0.000
152	A	151	ARG	1	0.935	0.973	30.895	0.032	0.032	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.884	0.951	33.387	0.027	0.027	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.954	-0.987	35.853	-0.033	-0.033	0.000	0.000	0.000	0.000
155	A	154	GLY	0	-0.006	0.010	36.455	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	ALA	0	-0.032	-0.006	32.821	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	THR	0	-0.026	-0.031	33.584	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	GLN	0	0.014	0.016	29.535	0.001	0.001	0.000	0.000	0.000	0.000
159	A	158	ILE	0	-0.005	0.014	26.554	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	159	ALA	0	0.011	0.000	22.938	0.002	0.002	0.000	0.000	0.000	0.000
161	A	160	TYR	0	0.028	-0.005	18.776	0.001	0.001	0.000	0.000	0.000	0.000
162	A	161	ARG	1	0.830	0.924	14.742	0.288	0.288	0.000	0.000	0.000	0.000
163	A	162	SER	0	0.029	0.009	15.474	0.002	0.002	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.842	-0.908	9.817	-0.274	-0.274	0.000	0.000	0.000	0.000
165	A	164	ASP	-1	-0.861	-0.936	10.528	0.054	0.054	0.000	0.000	0.000	0.000
166	A	165	TRP	0	0.021	-0.012	11.989	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	ARG	1	0.879	0.938	13.193	-0.138	-0.138	0.000	0.000	0.000	0.000
168	A	167	ASP	-1	-0.773	-0.903	16.602	-0.038	-0.038	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.030	-0.012	14.742	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.901	0.955	18.556	-0.036	-0.036	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.934	-0.972	20.624	0.011	0.011	0.000	0.000	0.000	0.000
172	A	171	ALA	0	0.009	0.007	21.774	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	TRP	0	-0.020	-0.005	22.694	0.007	0.007	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.875	0.944	24.376	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	174	LYS	1	0.816	0.926	26.294	0.019	0.019	0.000	0.000	0.000	0.000
176	A	175	GLY	0	-0.023	-0.015	27.529	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	176	ALA	0	-0.040	-0.009	24.236	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.897	-0.959	26.021	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	178	ILE	0	-0.058	-0.029	22.291	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	179	LEU	0	-0.014	-0.010	18.964	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	180	ILE	0	-0.011	-0.018	16.666	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	181	CYS	0	-0.030	-0.018	12.596	0.011	0.011	0.000	0.000	0.000	0.000
183	A	182	ASP	-1	-0.846	-0.933	12.879	-0.417	-0.417	0.000	0.000	0.000	0.000
184	A	183	ALA	0	0.001	-0.008	7.462	0.043	0.043	0.000	0.000	0.000	0.000
185	A	184	THR	0	0.002	0.016	8.048	-0.164	-0.164	0.000	0.000	0.000	0.000
186	A	185	NME	0	0.008	0.007	7.672	-0.370	-0.370	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )