FMO DATABASE

FMODB ID: VRLG1

Calculation Name: 2WVN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WVN

Chain ID: A

ChEMBL ID:

UniProt ID: Q03689

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2522121.647514
FMO2-HF: Nuclear repulsion	2438288.467191
FMO2-HF: Total energy	-83833.180323
FMO2-MP2: Total energy	-84078.825407

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:11:ALA)

Summations of interaction energy for fragment #1(A:11:ALA)

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.
-10.131	-5.797	0.581	-2.611	-2.304	-0.017

Interaction energy analysis for fragmet #1(A:11:ALA)

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 : 0.014

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	13	ASN	0	-0.017	0.007	3.583	-2.075	-0.436	0.001	-0.998	-0.641	0.003
4	A	14	VAL	0	0.062	0.016	6.193	0.208	0.208	0.000	0.000	0.000	0.000
5	A	15	ALA	0	0.046	0.028	7.995	0.256	0.256	0.000	0.000	0.000	0.000
6	A	16	GLY	0	0.044	0.028	7.844	0.195	0.195	0.000	0.000	0.000	0.000
7	A	17	LEU	0	-0.037	0.006	4.140	0.218	0.358	-0.001	-0.016	-0.124	0.000
8	A	18	PHE	0	0.034	0.015	7.491	0.278	0.278	0.000	0.000	0.000	0.000
9	A	19	ASN	0	0.000	-0.010	11.263	0.191	0.191	0.000	0.000	0.000	0.000
10	A	20	ASN	0	-0.017	-0.026	8.241	0.243	0.243	0.000	0.000	0.000	0.000
11	A	21	CYS	0	0.021	0.020	10.606	0.116	0.116	0.000	0.000	0.000	0.000
12	A	22	VAL	0	-0.048	-0.009	12.346	0.049	0.049	0.000	0.000	0.000	0.000
13	A	23	ASP	-1	-0.750	-0.879	13.413	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	24	CYS	0	-0.065	-0.027	12.309	0.059	0.059	0.000	0.000	0.000	0.000
15	A	25	PHE	0	-0.018	-0.024	15.215	0.025	0.025	0.000	0.000	0.000	0.000
16	A	26	GLU	-1	-0.877	-0.923	18.106	-0.047	-0.047	0.000	0.000	0.000	0.000
17	A	27	TYR	0	-0.074	-0.026	16.340	0.017	0.017	0.000	0.000	0.000	0.000
18	A	28	VAL	0	-0.047	-0.011	19.068	0.019	0.019	0.000	0.000	0.000	0.000
19	A	29	GLN	0	0.043	0.020	21.565	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	30	LEU	0	-0.008	-0.005	25.197	0.011	0.011	0.000	0.000	0.000	0.000
21	A	31	GLY	0	0.065	0.030	28.050	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	32	ARG	1	1.013	1.009	30.243	-0.054	-0.054	0.000	0.000	0.000	0.000
23	A	33	PRO	0	-0.011	-0.013	32.109	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	34	PHE	0	-0.022	-0.004	28.146	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	35	GLY	0	0.006	0.007	33.749	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	36	ARG	1	0.917	0.942	36.388	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	37	ASP	-1	-0.939	-0.962	34.387	0.032	0.032	0.000	0.000	0.000	0.000
28	A	38	TYR	0	0.037	0.023	29.673	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	39	GLU	-1	-0.783	-0.899	31.971	0.002	0.002	0.000	0.000	0.000	0.000
30	A	40	ARG	1	0.971	0.977	32.474	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	41	CYS	0	-0.038	-0.022	29.405	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	42	GLN	0	0.000	0.003	25.319	0.009	0.009	0.000	0.000	0.000	0.000
33	A	43	LEU	0	0.030	0.018	27.546	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	44	ARG	1	0.846	0.933	28.081	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	45	LEU	0	0.004	0.009	22.522	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	46	ASP	-1	-0.773	-0.865	23.598	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	47	ILE	0	0.004	-0.003	24.768	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	48	ALA	0	-0.006	0.002	22.294	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	49	LYS	1	0.849	0.925	19.779	0.040	0.040	0.000	0.000	0.000	0.000
40	A	50	ALA	0	0.009	-0.010	20.870	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	51	ARG	1	0.791	0.884	23.178	0.035	0.035	0.000	0.000	0.000	0.000
42	A	52	LEU	0	0.020	0.012	15.420	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	53	SER	0	-0.044	-0.025	18.818	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	54	ARG	1	0.802	0.866	19.810	0.063	0.063	0.000	0.000	0.000	0.000
45	A	55	TRP	0	0.007	0.021	14.516	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	56	GLY	0	0.006	-0.012	17.549	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.912	-0.953	18.228	-0.240	-0.240	0.000	0.000	0.000	0.000
48	A	58	ALA	0	-0.026	-0.021	21.384	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	59	VAL	0	-0.087	-0.032	16.894	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	60	LYS	1	0.939	0.963	19.038	0.200	0.200	0.000	0.000	0.000	0.000
51	A	61	ILE	0	0.001	0.004	12.294	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	62	ASN	0	0.005	-0.017	14.911	-0.162	-0.162	0.000	0.000	0.000	0.000
53	A	63	ASP	-1	-0.974	-0.980	16.608	-0.381	-0.381	0.000	0.000	0.000	0.000
54	A	64	ASP	-1	-0.815	-0.884	17.286	-0.467	-0.467	0.000	0.000	0.000	0.000
55	A	65	PRO	0	0.019	-0.011	15.649	-0.078	-0.078	0.000	0.000	0.000	0.000
56	A	66	ARG	1	0.862	0.921	13.980	0.279	0.279	0.000	0.000	0.000	0.000
57	A	67	PHE	0	-0.018	0.005	11.424	-0.110	-0.110	0.000	0.000	0.000	0.000
58	A	68	HIS	0	-0.062	-0.037	10.464	-0.204	-0.204	0.000	0.000	0.000	0.000
59	A	69	SER	0	-0.028	-0.019	8.990	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.903	-0.957	2.613	-11.837	-9.442	0.582	-1.580	-1.397	-0.020
61	A	71	ALA	0	0.006	-0.003	5.257	0.047	0.047	0.000	0.000	0.000	0.000
62	A	72	PRO	0	0.008	0.024	7.517	0.221	0.221	0.000	0.000	0.000	0.000
63	A	73	THR	0	0.026	-0.013	10.728	0.095	0.095	0.000	0.000	0.000	0.000
64	A	74	ASP	-1	-0.903	-0.960	13.985	-0.266	-0.266	0.000	0.000	0.000	0.000
65	A	75	LYS	1	0.994	0.981	14.456	0.093	0.093	0.000	0.000	0.000	0.000
66	A	76	SER	0	0.029	0.018	15.226	0.013	0.013	0.000	0.000	0.000	0.000
67	A	77	VAL	0	-0.028	-0.006	10.969	0.008	0.008	0.000	0.000	0.000	0.000
68	A	78	GLN	0	-0.038	-0.017	10.780	0.012	0.012	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.012	0.016	11.323	0.054	0.054	0.000	0.000	0.000	0.000
70	A	80	ALA	0	0.009	0.015	12.850	0.056	0.056	0.000	0.000	0.000	0.000
71	A	81	LYS	1	0.913	0.953	3.563	1.999	2.110	0.000	-0.017	-0.094	0.000
72	A	82	SER	0	0.020	0.010	8.789	0.134	0.134	0.000	0.000	0.000	0.000
73	A	83	ILE	0	0.014	-0.005	10.568	0.086	0.086	0.000	0.000	0.000	0.000
74	A	84	VAL	0	-0.005	-0.005	8.941	0.055	0.055	0.000	0.000	0.000	0.000
75	A	85	GLU	-1	-0.922	-0.979	5.175	0.727	0.776	-0.001	0.000	-0.048	0.000
76	A	86	GLU	-1	-0.933	-0.971	9.037	0.394	0.394	0.000	0.000	0.000	0.000
77	A	87	ILE	0	-0.005	0.001	12.669	0.009	0.009	0.000	0.000	0.000	0.000
78	A	88	LEU	0	-0.018	-0.020	7.488	0.006	0.006	0.000	0.000	0.000	0.000
79	A	89	LEU	0	0.016	0.023	10.373	0.031	0.031	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.014	0.011	12.764	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	91	PHE	0	0.000	-0.010	13.735	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	92	GLU	-1	-0.904	-0.955	10.914	0.819	0.819	0.000	0.000	0.000	0.000
83	A	93	SER	0	-0.100	-0.046	14.516	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.018	-0.003	17.696	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	95	GLN	0	0.058	0.023	15.157	0.016	0.016	0.000	0.000	0.000	0.000
86	A	96	LYS	1	0.900	0.946	15.771	-0.490	-0.490	0.000	0.000	0.000	0.000
87	A	97	THR	0	-0.061	-0.038	20.118	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	98	SER	0	-0.006	0.003	22.377	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	99	LYS	1	0.962	0.964	17.582	-0.340	-0.340	0.000	0.000	0.000	0.000
90	A	100	ARG	1	0.892	0.945	22.512	-0.228	-0.228	0.000	0.000	0.000	0.000
91	A	101	TYR	0	-0.003	0.013	26.206	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	102	GLU	-1	-0.853	-0.921	25.771	0.135	0.135	0.000	0.000	0.000	0.000
93	A	103	LEU	0	-0.071	-0.035	26.800	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	104	VAL	0	-0.072	-0.031	29.796	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	105	ALA	0	-0.020	0.021	32.032	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	106	ASP	-1	-0.819	-0.878	33.674	0.066	0.066	0.000	0.000	0.000	0.000
97	A	107	GLN	0	-0.003	-0.035	34.598	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	108	GLN	0	-0.064	-0.039	35.103	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	109	ASP	-1	-0.974	-0.994	34.022	0.067	0.067	0.000	0.000	0.000	0.000
100	A	110	LEU	0	-0.021	-0.026	29.320	0.003	0.003	0.000	0.000	0.000	0.000
101	A	111	VAL	0	-0.045	-0.004	31.010	0.000	0.000	0.000	0.000	0.000	0.000
102	A	112	VAL	0	-0.036	-0.019	27.527	0.001	0.001	0.000	0.000	0.000	0.000
103	A	113	PHE	0	-0.095	-0.037	30.730	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.910	-0.960	29.611	0.031	0.031	0.000	0.000	0.000	0.000
105	A	115	ASP	-1	-0.694	-0.829	30.992	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	116	LYS	1	0.874	0.921	32.786	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.866	-0.922	34.975	0.023	0.023	0.000	0.000	0.000	0.000
108	A	118	MET	0	-0.061	0.002	31.099	0.000	0.000	0.000	0.000	0.000	0.000
109	A	119	LYS	1	0.928	0.953	36.827	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	120	PRO	0	-0.021	-0.042	38.291	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	121	ILE	0	0.000	0.010	38.452	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	122	GLY	0	0.075	0.051	35.804	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	123	ARG	1	0.871	0.932	33.832	0.002	0.002	0.000	0.000	0.000	0.000
114	A	124	ALA	0	-0.056	-0.029	33.419	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	125	LEU	0	0.032	0.014	33.364	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	126	HIS	0	-0.061	-0.046	26.709	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	127	ARG	1	0.805	0.872	28.794	0.014	0.014	0.000	0.000	0.000	0.000
118	A	128	ARG	1	0.991	1.010	29.495	0.044	0.044	0.000	0.000	0.000	0.000
119	A	129	LEU	0	0.002	-0.004	27.279	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	130	ASN	0	0.020	-0.005	24.941	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	131	ASP	-1	-0.941	-0.951	24.864	-0.079	-0.079	0.000	0.000	0.000	0.000
122	A	132	LEU	0	-0.032	-0.023	26.220	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	133	VAL	0	-0.017	-0.001	20.525	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	134	SER	0	0.001	-0.013	21.753	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	135	ARG	1	0.898	0.955	22.457	0.110	0.110	0.000	0.000	0.000	0.000
126	A	136	ARG	1	0.825	0.896	20.870	0.135	0.135	0.000	0.000	0.000	0.000
127	A	137	GLN	0	-0.051	-0.011	15.806	-0.047	-0.047	0.000	0.000	0.000	0.000
128	A	138	LYS	1	0.964	0.981	16.958	0.419	0.419	0.000	0.000	0.000	0.000
129	A	139	GLN	0	-0.020	-0.026	10.532	-0.077	-0.077	0.000	0.000	0.000	0.000
130	A	140	THR	0	0.056	0.046	15.749	0.025	0.025	0.000	0.000	0.000	0.000
131	A	141	SER	0	-0.015	0.000	11.374	0.052	0.052	0.000	0.000	0.000	0.000
132	A	142	LEU	0	-0.024	-0.008	10.692	-0.120	-0.120	0.000	0.000	0.000	0.000
133	A	143	ALA	0	-0.004	-0.006	8.106	0.037	0.037	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.951	0.967	10.064	-0.108	-0.108	0.000	0.000	0.000	0.000
135	A	145	LYS	1	0.790	0.884	11.136	0.056	0.056	0.000	0.000	0.000	0.000
136	A	146	THR	0	-0.053	-0.035	14.671	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	147	ALA	0	0.019	0.014	18.103	0.012	0.012	0.000	0.000	0.000	0.000
138	A	148	TRP	0	-0.032	-0.008	17.478	0.022	0.022	0.000	0.000	0.000	0.000
139	A	149	ALA	0	0.094	0.059	21.808	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	150	LEU	0	0.015	0.004	22.549	0.018	0.018	0.000	0.000	0.000	0.000
141	A	151	TYR	0	-0.019	-0.045	25.555	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	152	ASP	-1	-0.822	-0.925	28.343	0.102	0.102	0.000	0.000	0.000	0.000
143	A	153	GLY	0	0.053	0.021	28.665	0.002	0.002	0.000	0.000	0.000	0.000
144	A	154	LYS	1	0.902	0.958	29.313	-0.075	-0.075	0.000	0.000	0.000	0.000
145	A	155	SER	0	-0.015	-0.012	24.380	0.008	0.008	0.000	0.000	0.000	0.000
146	A	156	LEU	0	-0.033	0.004	24.080	0.008	0.008	0.000	0.000	0.000	0.000
147	A	157	GLU	-1	-0.847	-0.940	25.049	0.043	0.043	0.000	0.000	0.000	0.000
148	A	158	LYS	1	0.926	0.990	22.436	-0.168	-0.168	0.000	0.000	0.000	0.000
149	A	159	ILE	0	0.005	-0.002	19.580	0.001	0.001	0.000	0.000	0.000	0.000
150	A	160	VAL	0	0.026	0.020	21.670	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	161	ASP	-1	-0.883	-0.958	23.800	0.040	0.040	0.000	0.000	0.000	0.000
152	A	162	GLN	0	-0.071	-0.052	20.114	0.000	0.000	0.000	0.000	0.000	0.000
153	A	163	VAL	0	0.001	0.007	18.058	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	164	ALA	0	0.009	0.009	20.233	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	165	ARG	1	0.829	0.911	22.553	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	166	PHE	0	0.043	0.020	17.237	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	167	VAL	0	-0.028	-0.016	18.841	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.803	-0.882	20.193	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	169	GLU	-1	-1.036	-1.022	18.364	0.009	0.009	0.000	0.000	0.000	0.000
160	A	170	LEU	0	0.010	0.000	14.685	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	171	GLU	-1	-0.879	-0.944	18.598	-0.120	-0.120	0.000	0.000	0.000	0.000
162	A	172	LYS	1	0.991	1.002	22.036	0.042	0.042	0.000	0.000	0.000	0.000
163	A	173	ALA	0	-0.088	-0.024	18.418	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	174	PHE	0	-0.055	-0.048	15.818	-0.047	-0.047	0.000	0.000	0.000	0.000
165	A	175	PRO	0	0.047	0.045	21.863	0.016	0.016	0.000	0.000	0.000	0.000
166	A	176	ILE	0	-0.015	-0.022	21.534	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	177	GLU	-1	-0.845	-0.924	25.769	-0.097	-0.097	0.000	0.000	0.000	0.000
168	A	178	ALA	0	-0.028	-0.008	27.828	0.006	0.006	0.000	0.000	0.000	0.000
169	A	179	VAL	0	-0.019	-0.017	26.189	0.004	0.004	0.000	0.000	0.000	0.000
170	A	180	CYS	0	0.007	-0.003	24.788	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	181	HIS	0	0.040	0.025	27.321	0.003	0.003	0.000	0.000	0.000	0.000
172	A	182	LYS	1	0.960	0.985	30.968	0.094	0.094	0.000	0.000	0.000	0.000
173	A	183	LEU	0	-0.030	-0.032	25.152	0.003	0.003	0.000	0.000	0.000	0.000
174	A	184	ALA	0	-0.004	0.012	29.177	0.002	0.002	0.000	0.000	0.000	0.000
175	A	185	GLU	-1	-0.916	-0.963	30.483	-0.065	-0.065	0.000	0.000	0.000	0.000
176	A	186	ILE	0	-0.035	-0.018	31.189	0.002	0.002	0.000	0.000	0.000	0.000
177	A	187	GLU	-1	-0.813	-0.852	26.648	-0.095	-0.095	0.000	0.000	0.000	0.000
178	A	188	ILE	0	0.016	-0.008	31.093	0.006	0.006	0.000	0.000	0.000	0.000
179	A	189	GLU	-1	-0.945	-0.966	34.501	-0.078	-0.078	0.000	0.000	0.000	0.000
180	A	190	GLU	-1	-0.940	-0.971	35.705	-0.066	-0.066	0.000	0.000	0.000	0.000
181	A	191	VAL	0	-0.119	-0.048	35.158	0.004	0.004	0.000	0.000	0.000	0.000
182	A	192	GLU	-1	-0.856	-0.947	38.300	-0.045	-0.045	0.000	0.000	0.000	0.000
183	A	193	ASP	-1	-0.880	-0.934	41.177	-0.024	-0.024	0.000	0.000	0.000	0.000
184	A	194	GLU	-1	-0.806	-0.923	41.783	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	195	ALA	0	-0.059	-0.010	42.289	0.001	0.001	0.000	0.000	0.000	0.000
186	A	196	SER	0	-0.005	-0.022	38.140	0.002	0.002	0.000	0.000	0.000	0.000
187	A	197	LEU	0	0.024	0.017	37.773	0.000	0.000	0.000	0.000	0.000	0.000
188	A	198	THR	0	-0.004	-0.011	38.183	0.000	0.000	0.000	0.000	0.000	0.000
189	A	199	ILE	0	-0.056	-0.020	35.418	0.003	0.003	0.000	0.000	0.000	0.000
190	A	200	LEU	0	-0.007	-0.006	32.144	0.003	0.003	0.000	0.000	0.000	0.000
191	A	201	LYS	1	0.982	0.999	34.135	0.014	0.014	0.000	0.000	0.000	0.000
192	A	202	ASP	-1	-0.958	-0.979	35.703	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	203	ALA	0	-0.066	-0.039	32.038	0.004	0.004	0.000	0.000	0.000	0.000
194	A	204	ALA	0	0.057	0.033	30.476	0.004	0.004	0.000	0.000	0.000	0.000
195	A	205	GLY	0	0.037	0.032	30.959	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	206	GLY	0	-0.041	-0.040	31.579	0.006	0.006	0.000	0.000	0.000	0.000
197	A	207	ILE	0	-0.085	-0.055	26.525	0.007	0.007	0.000	0.000	0.000	0.000
198	A	208	ASP	-1	-0.739	-0.882	26.768	-0.065	-0.065	0.000	0.000	0.000	0.000
199	A	209	ALA	0	0.013	0.014	28.877	0.000	0.000	0.000	0.000	0.000	0.000
200	A	210	ALA	0	0.050	0.027	29.010	0.001	0.001	0.000	0.000	0.000	0.000
201	A	211	MET	0	0.009	0.012	28.551	0.003	0.003	0.000	0.000	0.000	0.000
202	A	212	SER	0	-0.067	-0.026	31.742	0.003	0.003	0.000	0.000	0.000	0.000
203	A	213	ASP	-1	-0.855	-0.926	34.531	-0.036	-0.036	0.000	0.000	0.000	0.000
204	A	214	ALA	0	-0.022	0.006	34.393	0.001	0.001	0.000	0.000	0.000	0.000
205	A	215	ALA	0	-0.007	-0.005	35.847	0.001	0.001	0.000	0.000	0.000	0.000
206	A	216	ALA	0	-0.042	-0.034	37.535	0.002	0.002	0.000	0.000	0.000	0.000
207	A	217	GLN	0	-0.017	-0.021	38.052	0.002	0.002	0.000	0.000	0.000	0.000
208	A	218	LYS	1	0.812	0.915	38.914	0.049	0.049	0.000	0.000	0.000	0.000
209	A	219	ILE	0	-0.023	-0.019	41.383	0.001	0.001	0.000	0.000	0.000	0.000
210	A	220	ASP	-1	-0.923	-0.967	43.708	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	221	ALA	0	-0.087	-0.036	44.693	0.001	0.001	0.000	0.000	0.000	0.000
212	A	222	ILE	0	-0.067	-0.017	45.101	0.000	0.000	0.000	0.000	0.000	0.000
213	A	223	VAL	0	-0.068	-0.015	47.832	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ALA)