FMO DATABASE

FMODB ID: MMK1Z

Calculation Name: 1VAJ-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VAJ

Chain ID: A

ChEMBL ID:

UniProt ID: O57770

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	205
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2421280.685523
FMO2-HF: Nuclear repulsion	2340406.18711
FMO2-HF: Total energy	-80874.498413
FMO2-MP2: Total energy	-81113.698111

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
-0.319	0.378	-0.004	-0.281	-0.412	0

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / 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].
3	A	4	LYS	1	0.858	0.938	3.879	1.504	2.201	-0.004	-0.281	-0.412
4	A	5	ILE	0	-0.032	-0.013	6.625	0.414	0.414	0.000	0.000	0.000
5	A	6	LYS	1	0.895	0.960	8.655	0.112	0.112	0.000	0.000	0.000
6	A	7	ASP	-1	-0.762	-0.883	9.601	-0.802	-0.802	0.000	0.000	0.000
7	A	8	GLU	-1	-0.818	-0.923	11.597	-0.308	-0.308	0.000	0.000	0.000
8	A	9	TRP	0	-0.021	-0.029	10.890	0.022	0.022	0.000	0.000	0.000
9	A	10	GLY	0	0.062	0.037	13.307	0.036	0.036	0.000	0.000	0.000
10	A	11	GLU	-1	-0.937	-0.985	14.474	-0.253	-0.253	0.000	0.000	0.000
11	A	12	PHE	0	-0.062	-0.042	17.235	0.041	0.041	0.000	0.000	0.000
12	A	13	LEU	0	0.013	-0.002	15.263	0.032	0.032	0.000	0.000	0.000
13	A	14	VAL	0	0.037	0.027	17.739	0.028	0.028	0.000	0.000	0.000
14	A	15	ARG	1	0.943	0.974	19.659	0.233	0.233	0.000	0.000	0.000
15	A	16	LEU	0	-0.070	-0.022	22.177	0.023	0.023	0.000	0.000	0.000
16	A	17	ALA	0	0.048	0.020	22.456	0.017	0.017	0.000	0.000	0.000
17	A	18	ARG	1	0.762	0.855	24.240	0.154	0.154	0.000	0.000	0.000
18	A	19	ARG	1	0.935	0.965	26.525	0.128	0.128	0.000	0.000	0.000
19	A	20	ALA	0	-0.006	-0.010	27.260	0.011	0.011	0.000	0.000	0.000
20	A	21	ILE	0	0.033	0.025	27.232	0.010	0.010	0.000	0.000	0.000
21	A	22	GLU	-1	-0.847	-0.928	30.405	-0.099	-0.099	0.000	0.000	0.000
22	A	23	GLU	-1	-0.928	-0.968	32.068	-0.068	-0.068	0.000	0.000	0.000
23	A	24	TYR	0	0.020	0.024	32.952	0.007	0.007	0.000	0.000	0.000
24	A	25	LEU	0	-0.026	-0.014	33.962	0.007	0.007	0.000	0.000	0.000
25	A	26	LYS	1	0.860	0.954	34.717	0.086	0.086	0.000	0.000	0.000
26	A	27	THR	0	-0.072	-0.060	37.296	0.005	0.005	0.000	0.000	0.000
27	A	28	GLY	0	-0.005	0.012	37.990	0.004	0.004	0.000	0.000	0.000
28	A	29	LYS	1	0.874	0.933	36.321	0.058	0.058	0.000	0.000	0.000
29	A	30	GLU	-1	-0.841	-0.906	30.389	-0.096	-0.096	0.000	0.000	0.000
30	A	31	ILE	0	-0.082	-0.041	27.418	0.003	0.003	0.000	0.000	0.000
31	A	32	GLU	-1	-0.881	-0.941	29.620	-0.073	-0.073	0.000	0.000	0.000
32	A	33	PRO	0	-0.003	-0.002	24.622	-0.006	-0.006	0.000	0.000	0.000
33	A	34	PRO	0	-0.058	-0.007	24.283	0.012	0.012	0.000	0.000	0.000
34	A	35	LYS	1	0.955	0.979	25.478	0.087	0.087	0.000	0.000	0.000
35	A	36	ASP	-1	-0.937	-0.975	24.067	-0.118	-0.118	0.000	0.000	0.000
36	A	37	THR	0	0.019	-0.020	20.707	-0.016	-0.016	0.000	0.000	0.000
37	A	38	PRO	0	-0.015	0.005	16.926	0.014	0.014	0.000	0.000	0.000
38	A	39	PRO	0	0.044	0.017	18.472	-0.009	-0.009	0.000	0.000	0.000
39	A	40	GLU	-1	-0.858	-0.944	13.577	-0.144	-0.144	0.000	0.000	0.000
40	A	41	LEU	0	-0.036	-0.015	14.595	-0.022	-0.022	0.000	0.000	0.000
41	A	42	TRP	0	-0.004	-0.003	17.340	0.005	0.005	0.000	0.000	0.000
42	A	43	GLU	-1	-0.905	-0.943	14.082	-0.150	-0.150	0.000	0.000	0.000
43	A	44	LYS	1	0.874	0.952	18.044	0.057	0.057	0.000	0.000	0.000
44	A	45	MET	0	-0.001	-0.002	11.554	-0.017	-0.017	0.000	0.000	0.000
45	A	46	GLY	0	0.027	0.039	16.542	0.019	0.019	0.000	0.000	0.000
46	A	47	VAL	0	-0.023	-0.023	16.541	-0.047	-0.047	0.000	0.000	0.000
47	A	48	PHE	0	0.028	0.009	18.492	0.037	0.037	0.000	0.000	0.000
48	A	49	VAL	0	-0.029	0.005	19.677	-0.032	-0.032	0.000	0.000	0.000
49	A	50	THR	0	0.024	-0.001	21.496	0.026	0.026	0.000	0.000	0.000
50	A	51	LEU	0	-0.009	0.009	23.615	-0.008	-0.008	0.000	0.000	0.000
51	A	52	ASN	0	0.025	0.012	23.127	0.021	0.021	0.000	0.000	0.000
52	A	53	ARG	1	0.893	0.922	27.007	0.094	0.094	0.000	0.000	0.000
53	A	54	TYR	0	0.028	-0.002	26.411	0.001	0.001	0.000	0.000	0.000
54	A	55	ASN	0	-0.046	-0.026	28.975	0.006	0.006	0.000	0.000	0.000
55	A	56	VAL	0	-0.028	0.009	29.984	0.010	0.010	0.000	0.000	0.000
56	A	57	PRO	0	0.001	-0.004	29.424	-0.008	-0.008	0.000	0.000	0.000
57	A	58	PRO	0	0.087	0.045	25.228	0.002	0.002	0.000	0.000	0.000
58	A	59	GLN	0	0.030	0.032	27.080	0.004	0.004	0.000	0.000	0.000
59	A	60	THR	0	-0.126	-0.079	28.673	0.008	0.008	0.000	0.000	0.000
60	A	61	ALA	0	-0.012	-0.006	27.163	0.005	0.005	0.000	0.000	0.000
61	A	62	LEU	0	0.025	0.039	25.703	0.000	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.745	0.851	28.412	0.102	0.102	0.000	0.000	0.000
63	A	64	GLY	0	0.030	0.022	28.394	0.009	0.009	0.000	0.000	0.000
64	A	65	CYS	0	-0.103	-0.046	23.276	-0.012	-0.012	0.000	0.000	0.000
65	A	66	ILE	0	0.033	0.027	25.345	0.010	0.010	0.000	0.000	0.000
66	A	67	GLY	0	0.045	-0.005	22.615	-0.017	-0.017	0.000	0.000	0.000
67	A	68	PHE	0	-0.066	-0.013	21.966	0.020	0.020	0.000	0.000	0.000
68	A	69	PRO	0	0.040	0.017	20.310	-0.018	-0.018	0.000	0.000	0.000
69	A	70	THR	0	0.019	0.010	19.600	-0.008	-0.008	0.000	0.000	0.000
70	A	71	PRO	0	0.030	0.024	18.228	-0.007	-0.007	0.000	0.000	0.000
71	A	72	ILE	0	-0.038	-0.032	20.275	0.015	0.015	0.000	0.000	0.000
72	A	73	TYR	0	-0.016	-0.006	22.509	0.013	0.013	0.000	0.000	0.000
73	A	74	PRO	0	-0.006	-0.002	20.765	-0.014	-0.014	0.000	0.000	0.000
74	A	75	LEU	0	0.042	0.019	14.878	-0.001	-0.001	0.000	0.000	0.000
75	A	76	VAL	0	0.013	0.005	18.970	-0.006	-0.006	0.000	0.000	0.000
76	A	77	GLU	-1	-0.899	-0.968	21.162	-0.090	-0.090	0.000	0.000	0.000
77	A	78	ALA	0	-0.005	-0.002	20.867	0.006	0.006	0.000	0.000	0.000
78	A	79	THR	0	-0.001	-0.015	19.847	-0.009	-0.009	0.000	0.000	0.000
79	A	80	ILE	0	-0.034	-0.008	22.100	0.004	0.004	0.000	0.000	0.000
80	A	81	LYS	1	0.896	0.937	25.582	0.101	0.101	0.000	0.000	0.000
81	A	82	ALA	0	0.012	0.014	23.364	0.006	0.006	0.000	0.000	0.000
82	A	83	ALA	0	0.009	0.012	24.648	0.002	0.002	0.000	0.000	0.000
83	A	84	ILE	0	0.024	0.017	26.042	0.006	0.006	0.000	0.000	0.000
84	A	85	TYR	0	0.014	-0.004	28.247	0.005	0.005	0.000	0.000	0.000
85	A	86	SER	0	-0.078	-0.037	26.442	0.003	0.003	0.000	0.000	0.000
86	A	87	ALA	0	0.010	-0.001	28.597	0.003	0.003	0.000	0.000	0.000
87	A	88	VAL	0	-0.067	-0.043	31.175	0.007	0.007	0.000	0.000	0.000
88	A	89	ASP	-1	-0.912	-0.944	32.393	-0.075	-0.075	0.000	0.000	0.000
89	A	90	ASP	-1	-0.712	-0.830	29.982	-0.108	-0.108	0.000	0.000	0.000
90	A	91	PRO	0	-0.021	-0.027	32.490	0.004	0.004	0.000	0.000	0.000
91	A	92	ARG	1	0.783	0.871	27.998	0.112	0.112	0.000	0.000	0.000
92	A	93	PHE	0	-0.030	-0.016	30.603	0.002	0.002	0.000	0.000	0.000
93	A	94	PRO	0	-0.032	0.006	35.736	0.001	0.001	0.000	0.000	0.000
94	A	95	PRO	0	0.061	0.019	35.649	-0.004	-0.004	0.000	0.000	0.000
95	A	96	VAL	0	-0.020	-0.008	31.872	0.003	0.003	0.000	0.000	0.000
96	A	97	LYS	1	0.939	0.973	35.208	0.063	0.063	0.000	0.000	0.000
97	A	98	LEU	0	0.035	0.003	34.911	-0.004	-0.004	0.000	0.000	0.000
98	A	99	GLU	-1	-0.900	-0.964	35.606	-0.071	-0.071	0.000	0.000	0.000
99	A	100	GLU	-1	-0.785	-0.877	33.863	-0.090	-0.090	0.000	0.000	0.000
100	A	101	MET	0	-0.027	0.000	28.561	-0.006	-0.006	0.000	0.000	0.000
101	A	102	ASP	-1	-0.865	-0.911	31.206	-0.094	-0.094	0.000	0.000	0.000
102	A	103	ASN	0	-0.116	-0.074	32.454	0.000	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.022	0.021	28.788	-0.001	-0.001	0.000	0.000	0.000
104	A	105	VAL	0	-0.018	-0.001	23.966	0.002	0.002	0.000	0.000	0.000
105	A	106	VAL	0	-0.011	-0.019	21.959	0.001	0.001	0.000	0.000	0.000
106	A	107	GLU	-1	-0.848	-0.937	18.437	-0.296	-0.296	0.000	0.000	0.000
107	A	108	VAL	0	-0.012	-0.002	16.526	0.020	0.020	0.000	0.000	0.000
108	A	109	SER	0	0.001	-0.006	15.185	-0.066	-0.066	0.000	0.000	0.000
109	A	110	VAL	0	0.010	-0.002	12.325	0.056	0.056	0.000	0.000	0.000
110	A	111	LEU	0	-0.012	-0.009	12.497	-0.086	-0.086	0.000	0.000	0.000
111	A	112	THR	0	-0.024	-0.007	9.317	0.032	0.032	0.000	0.000	0.000
112	A	113	PRO	0	-0.032	-0.037	12.540	0.021	0.021	0.000	0.000	0.000
113	A	114	PRO	0	0.017	0.011	14.994	0.005	0.005	0.000	0.000	0.000
114	A	115	GLU	-1	-0.959	-0.972	14.203	0.009	0.009	0.000	0.000	0.000
115	A	116	LEU	0	-0.039	-0.027	17.948	-0.006	-0.006	0.000	0.000	0.000
116	A	117	ILE	0	-0.024	-0.006	19.963	0.011	0.011	0.000	0.000	0.000
117	A	118	GLU	-1	-0.954	-0.975	21.762	0.035	0.035	0.000	0.000	0.000
118	A	119	GLY	0	-0.049	-0.040	24.028	0.000	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.005	0.000	26.843	-0.004	-0.004	0.000	0.000	0.000
120	A	121	PRO	0	0.074	0.037	28.302	-0.001	-0.001	0.000	0.000	0.000
121	A	122	GLU	-1	-0.836	-0.932	28.830	-0.007	-0.007	0.000	0.000	0.000
122	A	123	GLU	-1	-1.012	-1.017	26.621	0.013	0.013	0.000	0.000	0.000
123	A	124	ARG	1	0.776	0.884	24.391	0.026	0.026	0.000	0.000	0.000
124	A	125	PRO	0	0.068	0.032	23.044	-0.004	-0.004	0.000	0.000	0.000
125	A	126	ARG	1	0.939	0.970	22.402	-0.009	-0.009	0.000	0.000	0.000
126	A	127	LYS	1	0.874	0.955	19.703	-0.003	-0.003	0.000	0.000	0.000
127	A	128	ILE	0	-0.005	0.023	18.042	-0.005	-0.005	0.000	0.000	0.000
128	A	129	LYS	1	0.919	0.954	12.828	0.072	0.072	0.000	0.000	0.000
129	A	130	VAL	0	0.061	0.042	16.200	-0.039	-0.039	0.000	0.000	0.000
130	A	131	GLY	0	-0.012	-0.005	15.396	0.009	0.009	0.000	0.000	0.000
131	A	132	ARG	1	0.688	0.804	10.749	0.043	0.043	0.000	0.000	0.000
132	A	133	ASP	-1	-0.774	-0.866	13.088	-0.181	-0.181	0.000	0.000	0.000
133	A	134	GLY	0	0.035	0.036	15.448	-0.001	-0.001	0.000	0.000	0.000
134	A	135	LEU	0	-0.010	-0.020	17.667	0.018	0.018	0.000	0.000	0.000
135	A	136	ILE	0	0.002	-0.007	20.473	-0.007	-0.007	0.000	0.000	0.000
136	A	137	VAL	0	0.012	0.010	23.098	0.009	0.009	0.000	0.000	0.000
137	A	138	GLU	-1	-0.895	-0.958	26.461	-0.067	-0.067	0.000	0.000	0.000
138	A	139	LYS	1	0.954	0.980	28.911	0.034	0.034	0.000	0.000	0.000
139	A	140	GLY	0	-0.021	0.000	32.438	-0.001	-0.001	0.000	0.000	0.000
140	A	141	ILE	0	-0.022	-0.023	33.623	-0.001	-0.001	0.000	0.000	0.000
141	A	142	TYR	0	-0.055	-0.010	33.168	-0.003	-0.003	0.000	0.000	0.000
142	A	143	SER	0	0.015	-0.010	27.297	-0.001	-0.001	0.000	0.000	0.000
143	A	144	GLY	0	0.018	0.017	27.579	-0.001	-0.001	0.000	0.000	0.000
144	A	145	LEU	0	-0.032	-0.003	20.464	0.000	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.026	-0.009	22.506	-0.001	-0.001	0.000	0.000	0.000
146	A	147	LEU	0	-0.003	-0.008	18.155	-0.006	-0.006	0.000	0.000	0.000
147	A	148	PRO	0	0.042	0.015	14.620	0.017	0.017	0.000	0.000	0.000
148	A	149	GLN	0	0.010	-0.012	17.206	0.005	0.005	0.000	0.000	0.000
149	A	150	VAL	0	-0.006	0.012	18.540	0.018	0.018	0.000	0.000	0.000
150	A	151	PRO	0	0.029	0.019	19.687	0.011	0.011	0.000	0.000	0.000
151	A	152	VAL	0	-0.034	-0.011	17.128	0.007	0.007	0.000	0.000	0.000
152	A	153	GLU	-1	-0.944	-0.973	20.578	-0.135	-0.135	0.000	0.000	0.000
153	A	154	TRP	0	-0.057	-0.043	23.096	0.017	0.017	0.000	0.000	0.000
154	A	155	GLY	0	-0.058	-0.006	24.136	0.010	0.010	0.000	0.000	0.000
155	A	156	TRP	0	0.019	0.012	24.207	0.002	0.002	0.000	0.000	0.000
156	A	157	ASP	-1	-0.835	-0.912	23.293	-0.064	-0.064	0.000	0.000	0.000
157	A	158	GLU	-1	-0.851	-0.966	20.259	-0.077	-0.077	0.000	0.000	0.000
158	A	159	GLU	-1	-0.943	-0.974	23.355	-0.033	-0.033	0.000	0.000	0.000
159	A	160	GLU	-1	-0.878	-0.939	26.985	-0.063	-0.063	0.000	0.000	0.000
160	A	161	PHE	0	-0.020	-0.015	19.447	-0.005	-0.005	0.000	0.000	0.000
161	A	162	LEU	0	-0.010	-0.005	23.936	-0.004	-0.004	0.000	0.000	0.000
162	A	163	ALA	0	0.015	0.017	26.199	0.001	0.001	0.000	0.000	0.000
163	A	164	GLU	-1	-0.894	-0.955	27.110	-0.073	-0.073	0.000	0.000	0.000
164	A	165	THR	0	-0.062	-0.045	24.304	-0.007	-0.007	0.000	0.000	0.000
165	A	166	CYS	0	-0.092	-0.029	26.964	0.003	0.003	0.000	0.000	0.000
166	A	167	TRP	0	0.038	0.024	30.002	0.004	0.004	0.000	0.000	0.000
167	A	168	LYS	1	0.880	0.953	27.138	0.104	0.104	0.000	0.000	0.000
168	A	169	ALA	0	-0.013	-0.009	29.302	-0.001	-0.001	0.000	0.000	0.000
169	A	170	GLY	0	-0.052	-0.012	30.963	0.004	0.004	0.000	0.000	0.000
170	A	171	LEU	0	-0.063	-0.041	31.567	0.005	0.005	0.000	0.000	0.000
171	A	172	PRO	0	-0.006	-0.007	34.542	-0.002	-0.002	0.000	0.000	0.000
172	A	173	PRO	0	0.052	0.008	32.900	-0.001	-0.001	0.000	0.000	0.000
173	A	174	ASP	-1	-0.878	-0.932	32.131	-0.033	-0.033	0.000	0.000	0.000
174	A	175	CYS	0	-0.006	0.012	32.279	0.003	0.003	0.000	0.000	0.000
175	A	176	TRP	0	0.054	0.010	28.187	0.003	0.003	0.000	0.000	0.000
176	A	177	LEU	0	0.009	0.014	29.953	0.003	0.003	0.000	0.000	0.000
177	A	178	ASP	-1	-0.911	-0.942	32.494	-0.017	-0.017	0.000	0.000	0.000
178	A	179	GLU	-1	-0.922	-0.968	31.785	-0.011	-0.011	0.000	0.000	0.000
179	A	180	ASP	-1	-0.959	-0.979	31.589	-0.015	-0.015	0.000	0.000	0.000
180	A	181	THR	0	-0.117	-0.056	28.993	-0.004	-0.004	0.000	0.000	0.000
181	A	182	LYS	1	0.879	0.940	26.373	0.039	0.039	0.000	0.000	0.000
182	A	183	VAL	0	0.040	0.016	22.677	-0.007	-0.007	0.000	0.000	0.000
183	A	184	TYR	0	0.006	0.000	20.098	0.010	0.010	0.000	0.000	0.000
184	A	185	LYS	1	0.893	0.956	15.561	0.019	0.019	0.000	0.000	0.000
185	A	186	PHE	0	-0.013	-0.001	14.412	0.010	0.010	0.000	0.000	0.000
186	A	187	THR	0	0.044	0.026	9.179	-0.001	-0.001	0.000	0.000	0.000
187	A	188	ALA	0	0.037	-0.005	11.535	0.029	0.029	0.000	0.000	0.000
188	A	189	GLU	-1	-0.806	-0.870	6.556	-2.223	-2.223	0.000	0.000	0.000
189	A	190	ILE	0	-0.005	0.002	10.443	0.109	0.109	0.000	0.000	0.000
190	A	191	PHE	0	-0.027	0.001	10.141	-0.063	-0.063	0.000	0.000	0.000
191	A	192	GLU	-1	-0.805	-0.917	15.235	-0.198	-0.198	0.000	0.000	0.000
192	A	193	GLU	-1	-0.774	-0.848	18.776	-0.174	-0.174	0.000	0.000	0.000
193	A	194	GLU	-1	-0.876	-0.954	20.589	-0.195	-0.195	0.000	0.000	0.000
194	A	195	TYR	0	-0.019	-0.021	22.565	0.015	0.015	0.000	0.000	0.000
195	A	196	PRO	0	-0.015	0.002	25.730	-0.009	-0.009	0.000	0.000	0.000
196	A	197	ARG	1	0.759	0.866	26.626	0.113	0.113	0.000	0.000	0.000
197	A	198	GLY	0	0.005	0.016	25.506	0.008	0.008	0.000	0.000	0.000
198	A	199	PRO	0	-0.072	-0.035	21.320	-0.012	-0.012	0.000	0.000	0.000
199	A	200	ILE	0	-0.015	0.011	16.861	-0.003	-0.003	0.000	0.000	0.000
200	A	201	LYS	1	0.883	0.947	15.527	0.245	0.245	0.000	0.000	0.000
201	A	202	ARG	1	0.818	0.902	7.825	1.390	1.390	0.000	0.000	0.000
202	A	203	LYS	1	0.845	0.919	12.857	0.324	0.324	0.000	0.000	0.000
203	A	204	PRO	0	-0.045	-0.015	10.538	-0.046	-0.046	0.000	0.000	0.000
204	A	205	LEU	0	0.005	0.004	12.072	0.084	0.084	0.000	0.000	0.000
205	A	206	NME	0	0.000	0.002	13.563	-0.004	-0.004	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )