FMO DATABASE

FMODB ID: 434VN

Calculation Name: 5BVL-A-Xray372

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: 2023-06-20

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	OptH
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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2195645.02949
FMO2-HF: Nuclear repulsion	2120655.644336
FMO2-HF: Total energy	-74989.385154
FMO2-MP2: Total energy	-75212.276847

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:ASP)

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

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.
155.894	162.638	0.458	-2.438	-4.765	0.022

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.888 / q_NPA : -0.958

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	ASP	-1	-0.956	-0.994	2.684	27.394	32.581	0.436	-2.019	-3.604	0.020
4	A	4	GLU	-1	-0.954	-0.968	3.416	24.981	25.870	0.020	-0.317	-0.593	0.002
5	A	5	ALA	0	0.022	0.003	5.027	-6.690	-6.527	-0.001	-0.015	-0.147	0.000
6	A	6	TRP	0	-0.055	-0.027	6.914	-4.729	-4.729	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.811	0.900	8.030	-24.179	-24.179	0.000	0.000	0.000	0.000
8	A	8	CYS	0	0.013	0.004	9.763	-3.530	-3.530	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.081	0.046	11.515	-2.216	-2.216	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.875	-0.904	12.922	17.449	17.449	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.015	0.021	14.364	-2.515	-2.515	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.011	-0.002	15.338	-1.255	-1.255	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.967	0.991	17.517	-16.033	-16.033	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.751	0.862	18.686	-15.770	-15.770	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.892	-0.949	19.969	12.976	12.976	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.018	0.005	22.312	-0.510	-0.510	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.027	-0.021	20.366	0.058	0.058	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.007	0.009	21.907	-0.364	-0.364	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.031	-0.016	21.430	-0.589	-0.589	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.027	-0.005	15.200	0.329	0.329	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.001	-0.001	15.515	-0.335	-0.335	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.051	-0.028	5.563	1.168	1.168	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.929	0.972	9.793	-25.365	-25.365	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.047	-0.048	7.774	3.080	3.080	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.823	-0.917	7.813	26.887	26.887	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.828	-0.905	8.883	24.641	24.641	0.000	0.000	0.000	0.000
27	A	27	TRP	0	0.043	0.014	10.512	-0.700	-0.700	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.878	0.939	12.745	-20.009	-20.009	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.840	-0.906	7.509	36.506	36.506	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.080	0.052	10.602	-1.060	-1.060	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.882	0.941	12.652	-17.141	-17.141	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.865	-0.949	12.521	18.079	18.079	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.043	0.026	11.444	-0.870	-0.870	0.000	0.000	0.000	0.000
34	A	34	TRP	0	0.016	0.049	13.531	-0.972	-0.972	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.850	0.914	16.929	-17.863	-17.863	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.703	0.807	13.784	-21.177	-21.177	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.079	-0.055	17.065	-0.660	-0.660	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.004	0.046	14.041	0.529	0.529	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.836	-0.919	16.184	14.998	14.998	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.050	-0.019	17.382	-0.495	-0.495	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.006	-0.007	14.619	1.389	1.389	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.030	-0.017	13.401	-1.249	-1.249	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.023	0.011	12.868	1.886	1.886	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.855	-0.925	11.055	25.911	25.911	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.069	-0.031	13.214	-0.428	-0.428	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.036	0.014	12.352	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.877	-0.927	15.181	16.447	16.447	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.893	0.942	18.107	-13.929	-13.929	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.945	-0.960	20.416	13.847	13.847	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.860	-0.932	15.642	18.025	18.025	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.009	-0.001	16.785	0.138	0.138	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.025	-0.033	17.708	-0.478	-0.478	0.000	0.000	0.000	0.000
53	A	53	LYS	1	1.002	1.006	20.060	-14.635	-14.635	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.037	-0.029	13.182	-0.074	-0.074	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.008	0.019	18.172	-0.173	-0.173	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.945	-0.972	20.293	12.141	12.141	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.056	-0.023	19.401	-0.958	-0.958	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.007	-0.014	16.172	-0.352	-0.352	0.000	0.000	0.000	0.000
59	A	59	ARG	1	1.003	0.993	20.498	-11.848	-11.848	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.826	0.910	23.990	-13.352	-13.352	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.893	-0.941	20.412	14.399	14.399	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.021	0.004	23.455	-0.117	-0.117	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.034	-0.025	20.072	-0.107	-0.107	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.032	-0.028	21.993	-0.052	-0.052	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.031	0.023	21.211	-0.189	-0.189	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.013	0.015	18.932	1.006	1.006	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.013	0.001	17.714	-0.744	-0.744	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.006	-0.008	17.714	0.486	0.486	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.838	0.913	12.930	-22.746	-22.746	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.032	-0.023	18.195	0.424	0.424	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.855	-0.920	20.346	14.297	14.297	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.752	-0.851	22.708	11.150	11.150	0.000	0.000	0.000	0.000
73	A	73	TRP	0	0.025	-0.014	25.040	0.087	0.087	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.762	0.871	27.327	-11.231	-11.231	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.831	-0.925	22.731	13.588	13.588	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.014	-0.002	21.886	0.142	0.142	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.870	0.929	24.634	-9.834	-9.834	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.908	-0.971	25.891	11.065	11.065	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.005	0.007	22.177	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.032	-0.006	24.059	-0.059	-0.059	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.839	0.923	26.594	-10.470	-10.470	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.835	0.935	24.569	-12.239	-12.239	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.055	-0.035	25.258	0.241	0.241	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.014	0.015	22.147	0.190	0.190	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.880	-0.948	23.310	12.027	12.027	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.029	-0.018	21.231	-0.325	-0.325	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.043	-0.030	21.698	0.716	0.716	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.013	-0.014	17.687	-0.308	-0.308	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.028	0.016	20.982	0.419	0.419	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.880	-0.965	17.707	18.086	18.086	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.011	-0.003	21.008	-0.369	-0.369	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.000	0.000	20.314	0.229	0.229	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.865	-0.941	23.415	10.783	10.783	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.885	0.943	26.973	-11.233	-11.233	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.892	-0.963	29.005	9.408	9.408	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.876	-0.927	28.727	10.193	10.193	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.009	0.025	26.413	0.104	0.104	0.000	0.000	0.000	0.000
98	A	98	TRP	0	-0.021	-0.029	27.909	-0.145	-0.145	0.000	0.000	0.000	0.000
99	A	99	LYS	1	1.002	1.014	30.817	-9.586	-9.586	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.040	-0.014	26.494	-0.122	-0.122	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.019	0.012	27.920	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.896	-0.950	29.911	8.907	8.907	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.030	-0.004	31.564	-0.393	-0.393	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.021	-0.001	26.605	-0.231	-0.231	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.983	1.015	31.200	-9.123	-9.123	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.749	0.861	33.686	-9.326	-9.326	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.878	-0.922	32.546	9.104	9.104	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.007	-0.007	34.668	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.042	-0.025	29.181	0.052	0.052	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.024	-0.016	29.681	-0.064	-0.064	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.027	0.015	26.250	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.003	0.024	25.753	0.558	0.558	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.011	-0.001	22.278	-0.143	-0.143	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.007	-0.015	23.751	-0.050	-0.050	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.850	0.941	14.886	-19.304	-19.304	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.028	-0.005	21.283	-0.199	-0.199	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.857	-0.924	21.194	13.882	13.882	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.757	-0.858	22.579	10.671	10.671	0.000	0.000	0.000	0.000
119	A	119	TRP	0	0.030	-0.007	26.362	-0.268	-0.268	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.816	0.909	28.189	-10.557	-10.557	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.797	-0.907	27.660	10.953	10.953	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.006	0.011	24.164	-0.216	-0.216	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.895	0.951	28.173	-9.109	-9.109	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.928	-0.970	31.758	8.774	8.774	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.022	0.002	28.580	-0.223	-0.223	0.000	0.000	0.000	0.000
126	A	126	TRP	0	-0.026	-0.007	30.555	-0.209	-0.209	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.850	0.935	31.541	-9.050	-9.050	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.806	0.917	32.873	-9.459	-9.459	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.046	-0.034	32.860	-0.100	-0.100	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.031	0.006	27.354	0.158	0.158	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.863	-0.939	28.492	10.122	10.122	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.079	-0.039	22.454	0.159	0.159	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.032	-0.021	24.808	0.212	0.212	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.024	-0.026	18.257	0.283	0.283	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.008	0.006	20.976	-0.077	-0.077	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.896	-0.959	16.163	20.478	20.478	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.014	0.022	16.688	-0.648	-0.648	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.052	-0.034	13.729	1.347	1.347	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.919	-0.957	15.762	15.279	15.279	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.847	0.901	12.392	-22.529	-22.529	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.931	-0.953	17.612	12.587	12.587	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.848	-0.927	20.616	12.155	12.155	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.063	0.036	20.059	-0.469	-0.469	0.000	0.000	0.000	0.000
144	A	144	TRP	0	-0.020	-0.020	19.970	-0.736	-0.736	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.918	0.964	23.868	-11.310	-11.310	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.026	-0.017	23.331	-0.577	-0.577	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.020	0.016	23.311	-0.234	-0.234	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.896	-0.952	26.275	10.287	10.287	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.063	-0.032	29.465	-0.599	-0.599	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.015	0.009	26.723	-0.384	-0.384	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.935	0.974	29.229	-10.824	-10.824	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.883	0.950	31.595	-8.902	-8.902	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.952	-0.986	33.654	8.645	8.645	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.006	0.009	34.387	-0.241	-0.241	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.031	-0.004	29.910	-0.030	-0.030	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.030	-0.033	30.979	0.167	0.167	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.015	0.017	26.087	-0.053	-0.053	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.001	0.015	24.475	0.192	0.192	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.007	0.000	19.753	0.171	0.171	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.030	-0.005	17.500	-0.090	-0.090	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.833	0.926	11.513	-24.050	-24.050	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.026	0.008	13.552	-0.212	-0.212	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.841	-0.909	8.326	27.076	27.076	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.858	-0.934	9.854	20.621	20.621	0.000	0.000	0.000	0.000
165	A	165	TRP	0	0.020	-0.011	12.532	-1.973	-1.973	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.879	0.937	14.669	-18.602	-18.602	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.774	-0.903	16.049	16.158	16.158	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.029	-0.012	13.407	-0.952	-0.952	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.899	0.954	17.747	-14.202	-14.202	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.937	-0.973	20.423	11.623	11.623	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.010	0.008	20.600	-0.720	-0.720	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.020	-0.006	21.857	-0.724	-0.724	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.875	0.943	23.469	-12.446	-12.446	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.815	0.926	25.537	-12.209	-12.209	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.022	-0.014	26.486	-0.390	-0.390	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.036	-0.008	22.516	-0.107	-0.107	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.902	-0.961	24.519	11.646	11.646	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.052	-0.028	19.083	0.278	0.278	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.018	-0.011	17.540	0.126	0.126	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.007	-0.017	13.020	0.610	0.610	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.032	-0.018	10.659	-0.244	-0.244	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.846	-0.933	9.171	31.936	31.936	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.005	-0.002	5.415	-2.066	-2.066	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.003	0.017	3.839	9.902	10.407	0.003	-0.087	-0.421	0.000

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