FMO DATABASE

FMODB ID: 66LNZ

Calculation Name: 3MV3-B-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MV3

Chain ID: B

ChEMBL ID:

UniProt ID: P53622

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	295
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4250101.886475
FMO2-HF: Nuclear repulsion	4133281.960721
FMO2-HF: Total energy	-116819.925754
FMO2-MP2: Total energy	-117165.784058

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(B:0:ACE )

Summations of interaction energy for fragment #1(B: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.
-1.027	-0.146	-0.002	-0.396	-0.483	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.016

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	B	2	ASP	-1	-0.915	-0.955	3.842	0.740	1.559	-0.005	-0.327	-0.487
4	B	3	TYR	0	-0.050	-0.048	6.749	0.173	0.173	0.000	0.000	0.000
5	B	4	PHE	0	0.056	0.035	8.092	0.084	0.084	0.000	0.000	0.000
6	B	5	ASN	0	-0.008	0.010	9.871	0.133	0.133	0.000	0.000	0.000
7	B	6	ILE	0	-0.022	0.003	12.475	0.053	0.053	0.000	0.000	0.000
8	B	7	LYS	1	0.888	0.965	9.128	0.915	0.915	0.000	0.000	0.000
9	B	8	GLN	0	0.032	0.014	13.342	0.113	0.113	0.000	0.000	0.000
10	B	9	ASN	0	0.023	0.029	15.098	0.080	0.080	0.000	0.000	0.000
11	B	10	TYR	0	-0.009	-0.004	17.179	0.048	0.048	0.000	0.000	0.000
12	B	11	TYR	0	-0.071	-0.061	15.337	0.054	0.054	0.000	0.000	0.000
13	B	12	THR	0	0.041	-0.007	19.079	0.026	0.026	0.000	0.000	0.000
14	B	13	GLY	0	-0.027	-0.022	21.198	0.025	0.025	0.000	0.000	0.000
15	B	14	ASN	0	-0.017	0.001	20.873	0.024	0.024	0.000	0.000	0.000
16	B	15	PHE	0	0.055	0.010	22.445	-0.017	-0.017	0.000	0.000	0.000
17	B	16	VAL	0	0.040	0.017	23.453	-0.003	-0.003	0.000	0.000	0.000
18	B	17	GLN	0	-0.016	-0.006	20.295	-0.015	-0.015	0.000	0.000	0.000
19	B	18	CYS	0	-0.022	-0.008	18.901	-0.020	-0.020	0.000	0.000	0.000
20	B	19	LEU	0	0.055	0.027	18.965	-0.016	-0.016	0.000	0.000	0.000
21	B	20	GLN	0	-0.003	-0.022	20.662	-0.002	-0.002	0.000	0.000	0.000
22	B	21	GLU	-1	-0.900	-0.965	15.888	-0.333	-0.333	0.000	0.000	0.000
23	B	22	ILE	0	-0.035	-0.020	16.227	-0.026	-0.026	0.000	0.000	0.000
24	B	23	GLU	-1	-0.983	-0.974	17.557	-0.110	-0.110	0.000	0.000	0.000
25	B	24	LYS	1	0.825	0.917	16.789	0.264	0.264	0.000	0.000	0.000
26	B	25	PHE	0	0.006	0.020	10.535	0.028	0.028	0.000	0.000	0.000
27	B	26	SER	0	-0.023	-0.028	16.499	0.016	0.016	0.000	0.000	0.000
28	B	27	LYS	1	0.872	0.929	19.257	0.063	0.063	0.000	0.000	0.000
29	B	28	VAL	0	0.058	0.051	14.059	0.023	0.023	0.000	0.000	0.000
30	B	29	THR	0	-0.058	-0.047	15.983	-0.025	-0.025	0.000	0.000	0.000
31	B	30	ASP	-1	-0.789	-0.886	11.253	-0.173	-0.173	0.000	0.000	0.000
32	B	31	ASN	0	0.005	-0.005	14.667	-0.008	-0.008	0.000	0.000	0.000
33	B	32	THR	0	0.041	0.002	10.949	-0.024	-0.024	0.000	0.000	0.000
34	B	33	LEU	0	-0.024	-0.016	12.964	-0.014	-0.014	0.000	0.000	0.000
35	B	34	LEU	0	-0.042	-0.011	15.165	0.011	0.011	0.000	0.000	0.000
36	B	35	PHE	0	0.007	0.012	16.454	0.008	0.008	0.000	0.000	0.000
37	B	36	TYR	0	0.027	0.005	13.878	0.009	0.009	0.000	0.000	0.000
38	B	37	LYS	1	0.916	0.997	17.979	0.140	0.140	0.000	0.000	0.000
39	B	38	ALA	0	-0.006	-0.012	20.262	0.012	0.012	0.000	0.000	0.000
40	B	39	LYS	1	0.944	0.970	20.211	0.191	0.191	0.000	0.000	0.000
41	B	40	THR	0	-0.038	-0.022	20.303	-0.002	-0.002	0.000	0.000	0.000
42	B	41	LEU	0	-0.070	-0.034	22.901	0.012	0.012	0.000	0.000	0.000
43	B	42	LEU	0	-0.054	-0.014	25.504	0.009	0.009	0.000	0.000	0.000
44	B	43	ALA	0	-0.068	-0.021	25.093	0.006	0.006	0.000	0.000	0.000
45	B	44	LEU	0	-0.045	-0.020	25.156	0.000	0.000	0.000	0.000	0.000
46	B	45	GLY	0	0.033	0.026	28.851	0.006	0.006	0.000	0.000	0.000
47	B	46	GLN	0	-0.111	-0.061	30.434	0.009	0.009	0.000	0.000	0.000
48	B	47	TYR	0	0.072	0.030	25.709	-0.006	-0.006	0.000	0.000	0.000
49	B	48	GLN	0	-0.019	-0.020	27.925	0.009	0.009	0.000	0.000	0.000
50	B	49	SER	0	0.021	0.016	27.656	-0.003	-0.003	0.000	0.000	0.000
51	B	50	GLN	0	-0.063	-0.022	23.360	0.002	0.002	0.000	0.000	0.000
52	B	51	ASP	-1	-0.867	-0.931	24.404	-0.051	-0.051	0.000	0.000	0.000
53	B	52	PRO	0	0.029	0.039	26.591	-0.001	-0.001	0.000	0.000	0.000
54	B	53	THR	0	-0.058	-0.047	26.663	0.004	0.004	0.000	0.000	0.000
55	B	54	SER	0	0.042	0.004	22.498	0.008	0.008	0.000	0.000	0.000
56	B	55	LYS	1	0.865	0.964	24.538	0.002	0.002	0.000	0.000	0.000
57	B	56	LEU	0	0.053	0.002	18.890	0.003	0.003	0.000	0.000	0.000
58	B	57	GLY	0	0.092	0.024	23.022	-0.007	-0.007	0.000	0.000	0.000
59	B	58	LYS	1	0.917	0.967	24.083	0.031	0.031	0.000	0.000	0.000
60	B	59	VAL	0	0.006	0.002	24.798	0.003	0.003	0.000	0.000	0.000
61	B	60	LEU	0	0.015	0.012	22.030	-0.001	-0.001	0.000	0.000	0.000
62	B	61	ASP	-1	-0.842	-0.933	26.011	-0.063	-0.063	0.000	0.000	0.000
63	B	62	LEU	0	-0.034	-0.009	29.393	0.002	0.002	0.000	0.000	0.000
64	B	63	TYR	0	-0.009	0.003	26.667	-0.001	-0.001	0.000	0.000	0.000
65	B	64	VAL	0	0.015	-0.003	28.290	-0.001	-0.001	0.000	0.000	0.000
66	B	65	GLN	0	-0.025	-0.002	30.743	0.004	0.004	0.000	0.000	0.000
67	B	66	PHE	0	-0.046	-0.016	31.706	0.002	0.002	0.000	0.000	0.000
68	B	67	LEU	0	-0.021	-0.028	29.992	0.001	0.001	0.000	0.000	0.000
69	B	68	ASP	-1	-0.961	-0.956	33.592	-0.058	-0.058	0.000	0.000	0.000
70	B	69	THR	0	-0.139	-0.058	36.763	0.006	0.006	0.000	0.000	0.000
71	B	70	LYS	1	0.937	0.964	37.274	0.046	0.046	0.000	0.000	0.000
72	B	71	ASN	0	0.066	0.046	37.975	0.000	0.000	0.000	0.000	0.000
73	B	72	ILE	0	0.048	0.017	32.632	-0.002	-0.002	0.000	0.000	0.000
74	B	73	GLU	-1	-0.870	-0.950	34.760	-0.033	-0.033	0.000	0.000	0.000
75	B	74	GLU	-1	-0.954	-0.976	35.128	-0.033	-0.033	0.000	0.000	0.000
76	B	75	LEU	0	-0.008	0.010	28.617	0.001	0.001	0.000	0.000	0.000
77	B	76	GLU	-1	-0.791	-0.921	31.331	-0.038	-0.038	0.000	0.000	0.000
78	B	77	ASN	0	0.003	-0.001	32.578	0.005	0.005	0.000	0.000	0.000
79	B	78	LEU	0	-0.131	-0.059	32.165	0.004	0.004	0.000	0.000	0.000
80	B	79	LEU	0	-0.074	-0.072	26.020	0.000	0.000	0.000	0.000	0.000
81	B	80	LYS	1	0.965	0.986	29.098	0.041	0.041	0.000	0.000	0.000
82	B	81	ASP	-1	-0.913	-0.951	31.295	-0.010	-0.010	0.000	0.000	0.000
83	B	82	LYS	1	0.804	0.932	28.213	0.027	0.027	0.000	0.000	0.000
84	B	83	GLN	0	0.005	-0.011	24.511	-0.004	-0.004	0.000	0.000	0.000
85	B	84	ASN	0	-0.057	-0.023	22.952	0.001	0.001	0.000	0.000	0.000
86	B	85	SER	0	0.033	0.030	17.342	-0.006	-0.006	0.000	0.000	0.000
87	B	86	PRO	0	0.103	0.057	16.148	-0.003	-0.003	0.000	0.000	0.000
88	B	87	TYR	0	0.014	0.028	12.206	-0.016	-0.016	0.000	0.000	0.000
89	B	88	GLU	-1	-0.934	-0.983	18.842	-0.044	-0.044	0.000	0.000	0.000
90	B	89	LEU	0	0.062	0.037	21.674	-0.003	-0.003	0.000	0.000	0.000
91	B	90	TYR	0	0.010	-0.001	19.246	0.006	0.006	0.000	0.000	0.000
92	B	91	LEU	0	-0.043	-0.017	22.325	0.002	0.002	0.000	0.000	0.000
93	B	92	LEU	0	0.011	0.017	24.871	0.006	0.006	0.000	0.000	0.000
94	B	93	ALA	0	0.064	0.039	25.160	0.004	0.004	0.000	0.000	0.000
95	B	94	THR	0	-0.001	0.004	25.102	0.000	0.000	0.000	0.000	0.000
96	B	95	ALA	0	0.029	0.002	27.545	0.005	0.005	0.000	0.000	0.000
97	B	96	GLN	0	-0.022	-0.034	29.931	0.002	0.002	0.000	0.000	0.000
98	B	97	ALA	0	0.050	0.013	29.429	0.003	0.003	0.000	0.000	0.000
99	B	98	ILE	0	-0.097	-0.023	30.190	0.002	0.002	0.000	0.000	0.000
100	B	99	LEU	0	-0.090	-0.056	33.042	0.004	0.004	0.000	0.000	0.000
101	B	100	GLY	0	-0.046	-0.013	34.726	0.004	0.004	0.000	0.000	0.000
102	B	101	ASP	-1	-0.948	-0.960	34.202	-0.041	-0.041	0.000	0.000	0.000
103	B	102	LEU	0	0.006	-0.019	30.799	-0.003	-0.003	0.000	0.000	0.000
104	B	103	ASP	-1	-0.917	-0.952	31.312	-0.048	-0.048	0.000	0.000	0.000
105	B	104	LYS	1	0.874	0.951	31.619	0.042	0.042	0.000	0.000	0.000
106	B	105	SER	0	-0.051	-0.037	28.784	-0.004	-0.004	0.000	0.000	0.000
107	B	106	LEU	0	0.027	-0.006	25.980	-0.004	-0.004	0.000	0.000	0.000
108	B	107	GLU	-1	-0.950	-0.966	26.375	-0.037	-0.037	0.000	0.000	0.000
109	B	108	THR	0	-0.026	-0.021	25.397	0.003	0.003	0.000	0.000	0.000
110	B	109	CYS	0	-0.070	-0.031	22.893	-0.006	-0.006	0.000	0.000	0.000
111	B	110	VAL	0	-0.023	-0.020	22.111	-0.006	-0.006	0.000	0.000	0.000
112	B	111	GLU	-1	-0.922	-0.946	22.586	-0.030	-0.030	0.000	0.000	0.000
113	B	112	GLY	0	-0.015	-0.040	20.953	0.006	0.006	0.000	0.000	0.000
114	B	113	ILE	0	-0.126	-0.064	17.531	-0.004	-0.004	0.000	0.000	0.000
115	B	114	ASP	-1	-0.852	-0.920	17.949	-0.032	-0.032	0.000	0.000	0.000
116	B	115	ASN	0	-0.111	-0.046	17.875	0.024	0.024	0.000	0.000	0.000
117	B	116	ASP	-1	-0.914	-0.973	15.165	0.014	0.014	0.000	0.000	0.000
118	B	117	GLU	-1	-0.866	-0.966	9.549	-0.014	-0.014	0.000	0.000	0.000
119	B	118	ALA	0	-0.059	0.008	11.280	0.007	0.007	0.000	0.000	0.000
120	B	119	GLU	-1	-0.896	-0.961	10.556	-0.175	-0.175	0.000	0.000	0.000
121	B	120	GLY	0	0.043	-0.006	12.016	0.025	0.025	0.000	0.000	0.000
122	B	121	THR	0	0.003	0.020	13.070	0.006	0.006	0.000	0.000	0.000
123	B	122	THR	0	0.038	0.021	11.277	-0.008	-0.008	0.000	0.000	0.000
124	B	123	GLU	-1	-0.784	-0.893	12.954	-0.445	-0.445	0.000	0.000	0.000
125	B	124	LEU	0	-0.030	-0.010	15.883	0.024	0.024	0.000	0.000	0.000
126	B	125	LEU	0	0.039	0.029	15.958	0.013	0.013	0.000	0.000	0.000
127	B	126	LEU	0	-0.022	-0.005	17.551	0.014	0.014	0.000	0.000	0.000
128	B	127	LEU	0	0.042	0.021	19.257	0.020	0.020	0.000	0.000	0.000
129	B	128	ALA	0	0.019	0.014	21.429	0.017	0.017	0.000	0.000	0.000
130	B	129	ILE	0	-0.028	-0.013	20.281	0.013	0.013	0.000	0.000	0.000
131	B	130	GLU	-1	-0.956	-0.979	22.849	-0.149	-0.149	0.000	0.000	0.000
132	B	131	VAL	0	0.023	0.002	25.394	0.011	0.011	0.000	0.000	0.000
133	B	132	ALA	0	-0.038	-0.024	26.643	0.010	0.010	0.000	0.000	0.000
134	B	133	LEU	0	-0.057	-0.039	26.252	0.009	0.009	0.000	0.000	0.000
135	B	134	LEU	0	-0.065	-0.022	29.458	0.006	0.006	0.000	0.000	0.000
136	B	135	ASN	0	-0.028	-0.018	31.424	0.006	0.006	0.000	0.000	0.000
137	B	136	ASN	0	-0.025	-0.005	32.661	0.006	0.006	0.000	0.000	0.000
138	B	137	ASN	0	-0.016	0.016	30.681	0.002	0.002	0.000	0.000	0.000
139	B	138	VAL	0	0.069	0.015	29.617	-0.003	-0.003	0.000	0.000	0.000
140	B	139	SER	0	-0.016	0.004	28.904	-0.004	-0.004	0.000	0.000	0.000
141	B	140	THR	0	0.034	0.037	27.440	0.001	0.001	0.000	0.000	0.000
142	B	141	ALA	0	0.036	0.016	25.731	-0.003	-0.003	0.000	0.000	0.000
143	B	142	SER	0	-0.039	-0.021	24.282	-0.010	-0.010	0.000	0.000	0.000
144	B	143	THR	0	0.010	-0.013	23.842	-0.002	-0.002	0.000	0.000	0.000
145	B	144	ILE	0	-0.031	-0.020	21.511	0.003	0.003	0.000	0.000	0.000
146	B	145	PHE	0	0.023	0.007	17.760	-0.003	-0.003	0.000	0.000	0.000
147	B	146	ASP	-1	-0.940	-0.984	19.630	-0.086	-0.086	0.000	0.000	0.000
148	B	147	ASN	0	-0.088	-0.073	20.074	0.006	0.006	0.000	0.000	0.000
149	B	148	TYR	0	0.051	0.039	12.600	-0.019	-0.019	0.000	0.000	0.000
150	B	149	THR	0	-0.009	-0.007	15.729	-0.014	-0.014	0.000	0.000	0.000
151	B	150	ASN	0	-0.138	-0.070	15.782	0.005	0.005	0.000	0.000	0.000
152	B	151	ALA	0	0.009	0.018	16.325	0.017	0.017	0.000	0.000	0.000
153	B	152	ILE	0	0.036	0.045	10.288	0.016	0.016	0.000	0.000	0.000
154	B	153	GLU	-1	-1.012	-1.003	12.037	-0.030	-0.030	0.000	0.000	0.000
155	B	154	ASP	-1	-0.927	-0.982	9.377	0.126	0.126	0.000	0.000	0.000
156	B	155	THR	0	-0.112	-0.061	7.345	0.062	0.062	0.000	0.000	0.000
157	B	156	VAL	0	0.081	0.054	5.724	-0.079	-0.079	0.000	0.000	0.000
158	B	157	SER	0	-0.034	0.003	6.003	-0.395	-0.395	0.000	0.000	0.000
159	B	158	GLY	0	-0.038	-0.045	3.809	-0.072	-0.003	0.003	-0.053	-0.019
160	B	159	ASP	-1	-0.822	-0.948	4.659	-2.098	-2.105	0.000	-0.016	0.023
161	B	160	ASN	0	-0.010	-0.019	7.344	0.348	0.348	0.000	0.000	0.000
162	B	161	GLU	-1	-0.926	-0.942	9.441	-0.338	-0.338	0.000	0.000	0.000
163	B	162	MET	0	0.007	0.024	11.332	0.098	0.098	0.000	0.000	0.000
164	B	163	ILE	0	-0.043	-0.025	12.852	0.059	0.059	0.000	0.000	0.000
165	B	164	LEU	0	0.006	-0.012	13.133	0.071	0.071	0.000	0.000	0.000
166	B	165	ASN	0	0.002	-0.007	15.210	0.016	0.016	0.000	0.000	0.000
167	B	166	LEU	0	-0.005	0.027	17.334	0.038	0.038	0.000	0.000	0.000
168	B	167	ALA	0	0.034	0.004	18.513	0.031	0.031	0.000	0.000	0.000
169	B	168	GLU	-1	-0.869	-0.937	19.382	-0.154	-0.154	0.000	0.000	0.000
170	B	169	SER	0	-0.028	0.022	21.198	0.026	0.026	0.000	0.000	0.000
171	B	170	TYR	0	0.053	0.009	22.455	0.021	0.021	0.000	0.000	0.000
172	B	171	ILE	0	0.010	0.019	22.762	0.016	0.016	0.000	0.000	0.000
173	B	172	LYS	1	0.835	0.903	23.028	0.154	0.154	0.000	0.000	0.000
174	B	173	PHE	0	-0.064	-0.016	27.072	0.010	0.010	0.000	0.000	0.000
175	B	174	ALA	0	0.012	0.017	29.020	0.008	0.008	0.000	0.000	0.000
176	B	175	THR	0	-0.095	-0.057	29.051	0.008	0.008	0.000	0.000	0.000
177	B	176	ASN	0	-0.003	-0.005	31.153	0.006	0.006	0.000	0.000	0.000
178	B	177	LYS	1	0.919	0.970	26.097	0.093	0.093	0.000	0.000	0.000
179	B	178	GLU	-1	-0.942	-0.991	27.004	-0.103	-0.103	0.000	0.000	0.000
180	B	179	THR	0	0.001	0.011	29.557	-0.008	-0.008	0.000	0.000	0.000
181	B	180	ALA	0	0.032	0.009	31.383	-0.003	-0.003	0.000	0.000	0.000
182	B	181	THR	0	0.013	-0.014	29.135	-0.001	-0.001	0.000	0.000	0.000
183	B	182	SER	0	0.038	0.017	24.298	-0.008	-0.008	0.000	0.000	0.000
184	B	183	ASN	0	0.025	0.010	25.504	-0.021	-0.021	0.000	0.000	0.000
185	B	184	PHE	0	-0.005	0.015	26.711	-0.007	-0.007	0.000	0.000	0.000
186	B	185	TYR	0	-0.005	-0.010	25.936	-0.001	-0.001	0.000	0.000	0.000
187	B	186	TYR	0	0.026	0.028	18.967	0.000	0.000	0.000	0.000	0.000
188	B	187	TYR	0	0.015	-0.028	23.594	-0.012	-0.012	0.000	0.000	0.000
189	B	188	GLU	-1	-0.929	-0.966	25.701	-0.113	-0.113	0.000	0.000	0.000
190	B	189	GLU	-1	-0.916	-0.918	21.367	-0.209	-0.209	0.000	0.000	0.000
191	B	190	LEU	0	-0.003	-0.001	19.799	-0.004	-0.004	0.000	0.000	0.000
192	B	191	SER	0	-0.097	-0.088	23.197	0.001	0.001	0.000	0.000	0.000
193	B	192	GLN	0	-0.059	-0.036	26.282	0.001	0.001	0.000	0.000	0.000
194	B	193	THR	0	-0.080	-0.034	20.374	0.001	0.001	0.000	0.000	0.000
195	B	194	PHE	0	-0.044	-0.015	18.209	-0.011	-0.011	0.000	0.000	0.000
196	B	195	PRO	0	0.023	0.041	24.058	0.005	0.005	0.000	0.000	0.000
197	B	196	THR	0	0.028	-0.010	25.761	0.001	0.001	0.000	0.000	0.000
198	B	197	TRP	0	0.020	0.015	28.094	0.003	0.003	0.000	0.000	0.000
199	B	198	LYS	1	0.922	1.002	22.084	0.194	0.194	0.000	0.000	0.000
200	B	199	THR	0	0.028	0.007	24.037	0.006	0.006	0.000	0.000	0.000
201	B	200	GLN	0	-0.013	-0.005	26.612	0.008	0.008	0.000	0.000	0.000
202	B	201	LEU	0	0.010	-0.023	30.215	0.007	0.007	0.000	0.000	0.000
203	B	202	GLY	0	-0.004	0.015	27.960	0.005	0.005	0.000	0.000	0.000
204	B	203	LEU	0	0.015	0.002	29.022	0.007	0.007	0.000	0.000	0.000
205	B	204	LEU	0	0.001	0.000	30.578	0.007	0.007	0.000	0.000	0.000
206	B	205	ASN	0	0.004	0.003	31.237	0.012	0.012	0.000	0.000	0.000
207	B	206	LEU	0	0.032	0.011	28.463	0.006	0.006	0.000	0.000	0.000
208	B	207	HIS	0	0.007	0.003	32.446	0.008	0.008	0.000	0.000	0.000
209	B	208	LEU	0	-0.029	-0.015	35.683	0.005	0.005	0.000	0.000	0.000
210	B	209	GLN	0	-0.057	-0.024	32.807	0.000	0.000	0.000	0.000	0.000
211	B	210	GLN	0	-0.021	0.001	35.261	0.001	0.001	0.000	0.000	0.000
212	B	211	ARG	1	0.868	0.922	37.587	0.058	0.058	0.000	0.000	0.000
213	B	212	ASN	0	0.015	0.024	38.208	0.006	0.006	0.000	0.000	0.000
214	B	213	ILE	0	0.044	-0.003	40.146	-0.003	-0.003	0.000	0.000	0.000
215	B	214	ALA	0	-0.042	-0.003	42.364	-0.001	-0.001	0.000	0.000	0.000
216	B	215	GLU	-1	-0.849	-0.941	37.490	-0.064	-0.064	0.000	0.000	0.000
217	B	216	ALA	0	-0.003	0.003	37.869	-0.003	-0.003	0.000	0.000	0.000
218	B	217	GLN	0	0.025	0.005	38.943	-0.002	-0.002	0.000	0.000	0.000
219	B	218	GLY	0	0.012	0.008	40.199	0.000	0.000	0.000	0.000	0.000
220	B	219	ILE	0	-0.021	-0.013	33.822	-0.001	-0.001	0.000	0.000	0.000
221	B	220	VAL	0	-0.002	0.001	36.971	-0.003	-0.003	0.000	0.000	0.000
222	B	221	GLU	-1	-0.954	-0.983	39.346	-0.055	-0.055	0.000	0.000	0.000
223	B	222	LEU	0	-0.037	-0.010	34.994	0.001	0.001	0.000	0.000	0.000
224	B	223	LEU	0	-0.017	-0.022	33.509	-0.002	-0.002	0.000	0.000	0.000
225	B	224	LEU	0	-0.026	-0.003	37.085	0.001	0.001	0.000	0.000	0.000
226	B	225	SER	0	-0.024	0.029	38.562	0.003	0.003	0.000	0.000	0.000
227	B	226	ASP	-1	-0.881	-0.950	39.011	-0.065	-0.065	0.000	0.000	0.000
228	B	227	TYR	0	0.014	-0.021	30.264	-0.001	-0.001	0.000	0.000	0.000
229	B	228	TYR	0	0.006	0.006	30.853	-0.009	-0.009	0.000	0.000	0.000
230	B	229	SER	0	-0.065	-0.053	35.571	-0.002	-0.002	0.000	0.000	0.000
231	B	230	VAL	0	-0.075	-0.029	38.327	0.003	0.003	0.000	0.000	0.000
232	B	231	GLU	-1	-0.946	-0.982	35.211	-0.077	-0.077	0.000	0.000	0.000
233	B	232	GLN	0	-0.063	-0.019	30.255	-0.011	-0.011	0.000	0.000	0.000
234	B	233	LYS	1	0.914	0.949	33.257	0.062	0.062	0.000	0.000	0.000
235	B	234	GLU	-1	-0.797	-0.888	30.724	-0.097	-0.097	0.000	0.000	0.000
236	B	235	ASN	0	0.053	0.020	28.041	-0.003	-0.003	0.000	0.000	0.000
237	B	236	ALA	0	-0.107	-0.048	30.400	-0.005	-0.005	0.000	0.000	0.000
238	B	237	VAL	0	0.007	-0.012	33.478	0.004	0.004	0.000	0.000	0.000
239	B	238	LEU	0	-0.026	0.005	28.141	0.002	0.002	0.000	0.000	0.000
240	B	239	TYR	0	0.023	-0.008	26.313	-0.003	-0.003	0.000	0.000	0.000
241	B	240	LYS	1	0.992	1.016	33.112	0.065	0.065	0.000	0.000	0.000
242	B	241	PRO	0	0.066	0.030	35.179	0.003	0.003	0.000	0.000	0.000
243	B	242	THR	0	0.052	0.008	32.422	0.001	0.001	0.000	0.000	0.000
244	B	243	PHE	0	0.002	0.010	35.555	0.002	0.002	0.000	0.000	0.000
245	B	244	LEU	0	0.007	-0.002	36.655	0.003	0.003	0.000	0.000	0.000
246	B	245	ALA	0	-0.004	-0.003	37.547	0.003	0.003	0.000	0.000	0.000
247	B	246	ASN	0	0.014	-0.006	35.309	0.000	0.000	0.000	0.000	0.000
248	B	247	GLN	0	0.012	0.008	38.680	0.002	0.002	0.000	0.000	0.000
249	B	248	ILE	0	0.018	0.016	41.522	0.003	0.003	0.000	0.000	0.000
250	B	249	THR	0	-0.056	-0.023	39.677	0.001	0.001	0.000	0.000	0.000
251	B	250	LEU	0	0.007	0.009	41.123	0.001	0.001	0.000	0.000	0.000
252	B	251	ALA	0	0.012	-0.002	42.911	0.003	0.003	0.000	0.000	0.000
253	B	252	LEU	0	-0.008	-0.006	45.383	0.003	0.003	0.000	0.000	0.000
254	B	253	MET	0	-0.101	-0.020	41.225	0.002	0.002	0.000	0.000	0.000
255	B	254	GLN	0	-0.052	-0.033	46.228	0.000	0.000	0.000	0.000	0.000
256	B	255	GLY	0	-0.066	-0.028	49.009	0.002	0.002	0.000	0.000	0.000
257	B	256	LEU	0	-0.034	-0.019	48.981	0.002	0.002	0.000	0.000	0.000
258	B	257	ASP	-1	-0.861	-0.950	50.966	-0.036	-0.036	0.000	0.000	0.000
259	B	258	THR	0	-0.049	-0.021	47.856	0.000	0.000	0.000	0.000	0.000
260	B	259	GLU	-1	-0.924	-0.943	48.237	-0.043	-0.043	0.000	0.000	0.000
261	B	260	ASP	-1	-0.853	-0.939	48.578	-0.039	-0.039	0.000	0.000	0.000
262	B	261	LEU	0	-0.056	-0.036	49.534	-0.001	-0.001	0.000	0.000	0.000
263	B	262	THR	0	-0.001	-0.008	44.599	-0.002	-0.002	0.000	0.000	0.000
264	B	263	ASN	0	-0.045	-0.011	45.075	-0.001	-0.001	0.000	0.000	0.000
265	B	264	GLN	0	0.047	0.015	46.104	0.000	0.000	0.000	0.000	0.000
266	B	265	LEU	0	-0.112	-0.046	43.936	0.000	0.000	0.000	0.000	0.000
267	B	266	VAL	0	0.021	0.007	40.518	-0.001	-0.001	0.000	0.000	0.000
268	B	267	LYS	1	0.947	0.989	43.239	0.040	0.040	0.000	0.000	0.000
269	B	268	LEU	0	-0.089	-0.030	45.477	0.001	0.001	0.000	0.000	0.000
270	B	269	ASP	-1	-0.997	-1.001	41.173	-0.061	-0.061	0.000	0.000	0.000
271	B	270	HIS	0	0.058	0.035	35.695	0.000	0.000	0.000	0.000	0.000
272	B	271	GLU	-1	-0.967	-0.998	39.865	-0.046	-0.046	0.000	0.000	0.000
273	B	272	HIS	0	-0.006	-0.006	34.928	-0.004	-0.004	0.000	0.000	0.000
274	B	273	ALA	0	0.060	0.020	35.779	0.003	0.003	0.000	0.000	0.000
275	B	274	PHE	0	0.036	0.018	37.844	0.003	0.003	0.000	0.000	0.000
276	B	275	ILE	0	0.041	0.025	40.487	0.003	0.003	0.000	0.000	0.000
277	B	276	LYS	1	0.944	0.971	39.865	0.052	0.052	0.000	0.000	0.000
278	B	277	HIS	0	0.004	-0.020	39.179	0.000	0.000	0.000	0.000	0.000
279	B	278	HIS	0	0.014	0.000	43.158	0.002	0.002	0.000	0.000	0.000
280	B	279	GLN	0	0.003	0.008	45.335	0.003	0.003	0.000	0.000	0.000
281	B	280	GLU	-1	-0.951	-0.968	43.900	-0.040	-0.040	0.000	0.000	0.000
282	B	281	ILE	0	-0.089	-0.033	46.962	0.002	0.002	0.000	0.000	0.000
283	B	282	ASP	-1	-0.919	-0.955	48.663	-0.032	-0.032	0.000	0.000	0.000
284	B	283	ALA	0	0.043	0.023	50.780	0.002	0.002	0.000	0.000	0.000
285	B	284	LYS	1	0.956	0.958	47.350	0.037	0.037	0.000	0.000	0.000
286	B	285	PHE	0	0.006	0.013	52.496	0.002	0.002	0.000	0.000	0.000
287	B	286	ASP	-1	-0.852	-0.926	55.001	-0.027	-0.027	0.000	0.000	0.000
288	B	287	GLU	-1	-1.050	-1.033	54.242	-0.026	-0.026	0.000	0.000	0.000
289	B	288	LEU	0	-0.068	-0.048	55.303	0.002	0.002	0.000	0.000	0.000
290	B	289	VAL	0	0.003	0.018	58.770	0.001	0.001	0.000	0.000	0.000
291	B	290	ARG	1	0.882	0.935	60.158	0.024	0.024	0.000	0.000	0.000
292	B	291	LYS	1	0.885	0.951	57.957	0.023	0.023	0.000	0.000	0.000
293	B	292	TYR	0	-0.040	-0.037	60.076	0.000	0.000	0.000	0.000	0.000
294	B	293	ASP	-1	-0.962	-0.926	64.881	-0.019	-0.019	0.000	0.000	0.000
295	B	294	NME	0	-0.034	-0.028	67.457	0.001	0.001	0.000	0.000	0.000

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