FMO DATABASE

FMODB ID: LZ559

Calculation Name: 1PVT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PVT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0G1

Base Structure: X-ray

Registration Date: 2023-09-20

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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2991761.385228
FMO2-HF: Nuclear repulsion	2899571.120118
FMO2-HF: Total energy	-92190.26511
FMO2-MP2: Total energy	-92459.284301

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:GLY)

Summations of interaction energy for fragment #1(A:2:GLY)

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.
2.212	3.984	3.781	-2.881	-2.672	0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.000

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	1	MET	0	0.042	0.030	3.819	-0.458	0.676	0.000	-0.513	-0.621	0.000
4	A	2	ARG	1	0.993	0.965	1.938	-0.496	-0.440	3.782	-2.244	-1.595	0.007
5	A	3	GLU	-1	-0.990	-0.980	4.456	-0.176	0.054	-0.001	-0.037	-0.191	0.000
6	A	4	THR	0	0.045	0.017	6.065	0.676	0.676	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.012	-0.006	7.515	0.248	0.248	0.000	0.000	0.000	0.000
8	A	6	ARG	1	0.979	0.999	5.589	1.035	1.035	0.000	0.000	0.000	0.000
9	A	7	GLU	-1	-0.842	-0.933	10.413	-0.210	-0.210	0.000	0.000	0.000	0.000
10	A	8	ILE	0	-0.023	-0.008	12.209	0.090	0.090	0.000	0.000	0.000	0.000
11	A	9	GLN	0	-0.042	-0.024	12.578	0.009	0.009	0.000	0.000	0.000	0.000
12	A	10	LYS	1	0.961	0.979	14.701	0.227	0.227	0.000	0.000	0.000	0.000
13	A	11	VAL	0	0.011	0.007	16.494	0.035	0.035	0.000	0.000	0.000	0.000
14	A	12	ALA	0	-0.003	0.001	18.025	0.025	0.025	0.000	0.000	0.000	0.000
15	A	13	TYR	0	0.015	0.003	19.295	0.021	0.021	0.000	0.000	0.000	0.000
16	A	14	TRP	0	-0.034	-0.023	19.802	0.020	0.020	0.000	0.000	0.000	0.000
17	A	15	LEU	0	0.025	0.007	21.759	0.014	0.014	0.000	0.000	0.000	0.000
18	A	16	ALA	0	-0.027	-0.014	24.005	0.011	0.011	0.000	0.000	0.000	0.000
19	A	17	ILE	0	-0.059	-0.013	25.236	0.010	0.010	0.000	0.000	0.000	0.000
20	A	18	LYS	1	0.802	0.887	26.565	0.083	0.083	0.000	0.000	0.000	0.000
21	A	19	GLY	0	0.015	0.012	28.799	0.005	0.005	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.016	0.006	26.538	0.003	0.003	0.000	0.000	0.000	0.000
23	A	21	SER	0	-0.028	-0.008	26.038	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.889	-0.938	28.048	-0.062	-0.062	0.000	0.000	0.000	0.000
25	A	23	ALA	0	-0.059	-0.027	29.886	0.000	0.000	0.000	0.000	0.000	0.000
26	A	24	ASN	0	-0.039	-0.037	26.841	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	25	ALA	0	0.004	0.012	27.189	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	26	GLY	0	0.034	0.004	25.714	0.003	0.003	0.000	0.000	0.000	0.000
29	A	27	ASN	0	-0.066	-0.020	22.091	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	28	ILE	0	0.048	0.022	17.081	0.008	0.008	0.000	0.000	0.000	0.000
31	A	29	SER	0	-0.024	-0.002	17.281	0.005	0.005	0.000	0.000	0.000	0.000
32	A	30	VAL	0	0.014	0.011	12.575	0.020	0.020	0.000	0.000	0.000	0.000
33	A	31	ARG	1	0.859	0.945	14.309	0.060	0.060	0.000	0.000	0.000	0.000
34	A	32	LEU	0	-0.025	-0.037	8.549	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	33	ASP	-1	-0.876	-0.940	10.253	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.963	-0.974	7.394	0.494	0.494	0.000	0.000	0.000	0.000
37	A	35	ARG	1	0.885	0.933	8.733	-0.054	-0.054	0.000	0.000	0.000	0.000
38	A	36	PRO	0	-0.039	-0.021	6.737	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	37	GLU	-1	-0.913	-0.943	4.039	0.695	1.047	0.000	-0.087	-0.265	0.000
40	A	38	GLY	0	-0.010	0.021	6.107	0.032	0.032	0.000	0.000	0.000	0.000
41	A	39	TYR	0	-0.024	0.000	8.013	-0.092	-0.092	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-0.927	-0.974	10.460	0.006	0.006	0.000	0.000	0.000	0.000
43	A	41	VAL	0	-0.028	-0.001	13.715	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	42	LYS	1	0.937	0.980	16.735	0.068	0.068	0.000	0.000	0.000	0.000
45	A	43	SER	0	-0.030	-0.038	18.556	0.008	0.008	0.000	0.000	0.000	0.000
46	A	44	VAL	0	0.089	0.069	20.330	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	45	ASN	0	-0.066	-0.044	22.038	0.003	0.003	0.000	0.000	0.000	0.000
48	A	46	GLU	-1	-0.876	-0.951	24.982	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	47	TYR	0	-0.102	-0.045	22.555	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	48	GLY	0	-0.035	0.004	27.149	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	49	PHE	0	-0.072	-0.057	26.630	0.002	0.002	0.000	0.000	0.000	0.000
52	A	50	ASP	-1	-0.948	-0.988	29.745	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	51	TYR	0	-0.104	-0.044	22.430	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	52	ASP	-1	-0.871	-0.946	27.785	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	53	GLY	0	0.028	0.035	25.386	0.003	0.003	0.000	0.000	0.000	0.000
56	A	54	PRO	0	0.013	-0.014	21.778	0.000	0.000	0.000	0.000	0.000	0.000
57	A	55	GLU	-1	-0.835	-0.894	17.559	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	56	MET	0	-0.085	-0.052	16.271	0.001	0.001	0.000	0.000	0.000	0.000
59	A	57	TYR	0	0.051	-0.020	12.020	0.011	0.011	0.000	0.000	0.000	0.000
60	A	58	LEU	0	-0.002	0.012	13.625	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	59	LEU	0	0.013	0.008	9.309	0.008	0.008	0.000	0.000	0.000	0.000
62	A	60	ILE	0	-0.039	-0.021	13.933	0.025	0.025	0.000	0.000	0.000	0.000
63	A	61	THR	0	0.016	0.029	17.232	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	62	ALA	0	0.022	0.008	18.836	0.014	0.014	0.000	0.000	0.000	0.000
65	A	63	THR	0	-0.046	-0.028	20.692	0.005	0.005	0.000	0.000	0.000	0.000
66	A	64	GLY	0	-0.016	-0.004	24.457	0.000	0.000	0.000	0.000	0.000	0.000
67	A	65	SER	0	-0.053	-0.020	21.261	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	66	ARG	1	0.935	0.955	23.348	0.092	0.092	0.000	0.000	0.000	0.000
69	A	67	MET	0	0.053	0.044	21.702	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	68	ARG	1	0.982	0.984	21.803	0.076	0.076	0.000	0.000	0.000	0.000
71	A	69	GLU	-1	-0.884	-0.956	22.092	-0.097	-0.097	0.000	0.000	0.000	0.000
72	A	70	VAL	0	0.016	0.016	16.939	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	71	TYR	0	-0.047	-0.016	16.740	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	72	GLU	-1	-0.977	-0.989	17.069	-0.141	-0.141	0.000	0.000	0.000	0.000
75	A	73	ASP	-1	-0.829	-0.903	17.060	-0.163	-0.163	0.000	0.000	0.000	0.000
76	A	74	ASP	-1	-0.896	-0.959	11.355	-0.298	-0.298	0.000	0.000	0.000	0.000
77	A	75	SER	0	-0.054	-0.030	13.928	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	76	LYS	1	0.846	0.917	16.123	0.137	0.137	0.000	0.000	0.000	0.000
79	A	77	ILE	0	-0.028	-0.023	12.830	0.009	0.009	0.000	0.000	0.000	0.000
80	A	78	CYS	0	-0.030	-0.003	14.464	0.002	0.002	0.000	0.000	0.000	0.000
81	A	79	LEU	0	-0.016	0.028	9.437	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	80	LEU	0	-0.032	-0.026	13.149	0.040	0.040	0.000	0.000	0.000	0.000
83	A	81	HIS	1	0.860	0.953	14.778	0.046	0.046	0.000	0.000	0.000	0.000
84	A	82	VAL	0	-0.022	-0.019	16.252	0.009	0.009	0.000	0.000	0.000	0.000
85	A	83	LEU	0	0.022	0.005	19.390	0.008	0.008	0.000	0.000	0.000	0.000
86	A	84	PRO	0	0.037	0.015	21.728	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	85	GLY	0	0.056	0.044	25.201	0.001	0.001	0.000	0.000	0.000	0.000
88	A	86	LYS	1	0.978	0.959	27.935	0.022	0.022	0.000	0.000	0.000	0.000
89	A	87	HIS	0	-0.026	-0.015	24.753	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	88	TYR	0	0.042	0.041	20.100	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	89	GLU	-1	-0.873	-0.951	17.429	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	90	ILE	0	-0.072	-0.054	16.958	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	91	LEU	0	-0.029	-0.014	11.074	0.011	0.011	0.000	0.000	0.000	0.000
94	A	92	HIS	0	0.071	0.039	11.164	0.036	0.036	0.000	0.000	0.000	0.000
95	A	93	GLY	0	0.033	0.010	13.519	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	94	ASN	0	0.007	-0.001	16.368	0.012	0.012	0.000	0.000	0.000	0.000
97	A	95	GLY	0	-0.023	-0.010	19.699	0.014	0.014	0.000	0.000	0.000	0.000
98	A	96	LYS	1	0.896	0.961	20.790	0.060	0.060	0.000	0.000	0.000	0.000
99	A	97	PRO	0	0.081	0.024	19.737	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	98	THR	0	0.020	0.016	21.591	0.016	0.016	0.000	0.000	0.000	0.000
101	A	99	SER	0	0.076	0.020	24.032	0.001	0.001	0.000	0.000	0.000	0.000
102	A	100	GLU	-1	-0.844	-0.912	25.135	-0.084	-0.084	0.000	0.000	0.000	0.000
103	A	101	PHE	0	0.000	-0.002	21.523	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	102	PRO	0	0.039	0.015	24.156	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	103	THR	0	-0.037	-0.006	26.568	0.002	0.002	0.000	0.000	0.000	0.000
106	A	104	HIS	1	0.838	0.890	21.313	0.116	0.116	0.000	0.000	0.000	0.000
107	A	105	LEU	0	0.019	0.017	21.692	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	106	MET	0	-0.031	0.012	23.555	0.005	0.005	0.000	0.000	0.000	0.000
109	A	107	ILE	0	0.026	0.018	24.027	0.004	0.004	0.000	0.000	0.000	0.000
110	A	108	HIS	0	0.010	-0.008	18.142	0.012	0.012	0.000	0.000	0.000	0.000
111	A	109	ALA	0	-0.005	0.007	21.843	0.006	0.006	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.992	0.974	23.431	0.033	0.033	0.000	0.000	0.000	0.000
113	A	111	PHE	0	0.022	0.016	21.652	0.006	0.006	0.000	0.000	0.000	0.000
114	A	112	LYS	1	0.883	0.951	17.075	0.043	0.043	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.971	-0.977	21.404	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	114	MET	0	-0.024	-0.012	24.800	0.007	0.007	0.000	0.000	0.000	0.000
117	A	115	ASN	0	-0.083	-0.057	24.302	0.000	0.000	0.000	0.000	0.000	0.000
118	A	116	PRO	0	0.034	0.014	20.002	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	117	GLU	-1	-0.909	-0.956	18.733	0.007	0.007	0.000	0.000	0.000	0.000
120	A	118	LYS	1	0.801	0.938	18.593	0.027	0.027	0.000	0.000	0.000	0.000
121	A	119	LYS	1	0.970	1.006	11.311	0.266	0.266	0.000	0.000	0.000	0.000
122	A	120	ALA	0	-0.043	-0.006	16.293	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	121	ILE	0	0.001	0.000	17.913	0.022	0.022	0.000	0.000	0.000	0.000
124	A	122	VAL	0	-0.010	0.001	20.234	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	123	HIS	1	0.832	0.918	22.304	0.092	0.092	0.000	0.000	0.000	0.000
126	A	124	THR	0	0.027	-0.009	25.474	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	125	HIS	0	-0.055	-0.032	27.589	0.008	0.008	0.000	0.000	0.000	0.000
128	A	126	PRO	0	0.035	0.034	29.893	0.001	0.001	0.000	0.000	0.000	0.000
129	A	127	LEU	0	0.122	0.057	32.208	0.003	0.003	0.000	0.000	0.000	0.000
130	A	128	ASN	0	-0.014	0.011	35.537	0.006	0.006	0.000	0.000	0.000	0.000
131	A	129	LEU	0	0.057	0.017	32.671	0.003	0.003	0.000	0.000	0.000	0.000
132	A	130	LEU	0	-0.048	-0.025	34.789	0.002	0.002	0.000	0.000	0.000	0.000
133	A	131	THR	0	-0.079	-0.059	37.249	0.003	0.003	0.000	0.000	0.000	0.000
134	A	132	LEU	0	-0.016	-0.008	38.648	0.002	0.002	0.000	0.000	0.000	0.000
135	A	133	MET	0	-0.066	0.000	34.730	0.002	0.002	0.000	0.000	0.000	0.000
136	A	134	ASN	0	-0.087	-0.064	40.511	0.001	0.001	0.000	0.000	0.000	0.000
137	A	135	LEU	0	-0.027	0.002	43.442	0.001	0.001	0.000	0.000	0.000	0.000
138	A	136	GLU	-1	-0.884	-0.950	45.753	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	137	GLU	-1	-0.929	-0.949	47.446	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	138	PHE	0	-0.003	-0.022	38.607	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	139	GLN	0	0.037	-0.004	41.682	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	140	GLU	-1	-0.938	-0.972	43.980	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	141	LEU	0	0.007	0.019	43.495	0.000	0.000	0.000	0.000	0.000	0.000
144	A	142	LEU	0	-0.014	-0.004	37.696	0.000	0.000	0.000	0.000	0.000	0.000
145	A	143	PRO	0	0.023	0.018	40.164	0.000	0.000	0.000	0.000	0.000	0.000
146	A	144	LYS	1	0.951	0.971	41.673	0.018	0.018	0.000	0.000	0.000	0.000
147	A	145	MET	0	0.000	-0.011	37.546	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	146	MET	0	-0.008	-0.001	35.390	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	147	LYS	1	0.905	0.944	37.593	0.016	0.016	0.000	0.000	0.000	0.000
150	A	148	ILE	0	-0.053	0.012	38.808	0.002	0.002	0.000	0.000	0.000	0.000
151	A	149	HIS	0	0.003	-0.009	33.646	0.002	0.002	0.000	0.000	0.000	0.000
152	A	150	PRO	0	0.008	-0.012	35.621	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	151	GLU	-1	-0.871	-0.961	29.933	-0.040	-0.040	0.000	0.000	0.000	0.000
154	A	152	VAL	0	-0.006	0.023	31.415	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	153	LEU	0	0.010	-0.001	32.424	0.000	0.000	0.000	0.000	0.000	0.000
156	A	154	ILE	0	-0.015	0.004	28.976	0.001	0.001	0.000	0.000	0.000	0.000
157	A	155	PHE	0	0.032	0.024	24.792	0.002	0.002	0.000	0.000	0.000	0.000
158	A	156	PHE	0	-0.089	-0.047	28.894	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	157	PRO	0	-0.018	0.004	30.404	0.002	0.002	0.000	0.000	0.000	0.000
160	A	158	GLN	0	0.019	-0.003	32.192	0.002	0.002	0.000	0.000	0.000	0.000
161	A	159	GLY	0	-0.002	0.018	33.659	0.001	0.001	0.000	0.000	0.000	0.000
162	A	160	ILE	0	-0.012	-0.024	32.065	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	161	SER	0	-0.051	-0.028	33.763	0.003	0.003	0.000	0.000	0.000	0.000
164	A	162	VAL	0	0.025	0.024	34.681	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	163	VAL	0	-0.067	-0.032	33.483	0.002	0.002	0.000	0.000	0.000	0.000
166	A	164	GLU	-1	-0.807	-0.923	36.612	-0.031	-0.031	0.000	0.000	0.000	0.000
167	A	165	PHE	0	-0.036	-0.015	32.680	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	166	GLU	-1	-0.898	-0.942	37.226	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	167	LYS	1	0.922	0.954	35.866	0.031	0.031	0.000	0.000	0.000	0.000
170	A	168	PRO	0	0.004	-0.018	33.287	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	169	GLY	0	0.019	0.009	29.396	0.000	0.000	0.000	0.000	0.000	0.000
172	A	170	SER	0	0.029	0.026	30.171	0.001	0.001	0.000	0.000	0.000	0.000
173	A	171	VAL	0	0.092	0.020	29.555	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	172	GLU	-1	-0.890	-0.954	31.213	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	173	LEU	0	0.034	0.038	30.782	0.001	0.001	0.000	0.000	0.000	0.000
176	A	174	GLY	0	0.032	0.023	29.231	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	175	LEU	0	-0.018	-0.014	29.916	0.001	0.001	0.000	0.000	0.000	0.000
178	A	176	LYS	1	0.912	0.967	32.078	0.032	0.032	0.000	0.000	0.000	0.000
179	A	177	THR	0	-0.033	-0.042	28.900	0.001	0.001	0.000	0.000	0.000	0.000
180	A	178	VAL	0	-0.028	-0.025	27.966	0.000	0.000	0.000	0.000	0.000	0.000
181	A	179	GLU	-1	-0.913	-0.953	30.299	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	180	LYS	1	0.884	0.948	33.806	0.032	0.032	0.000	0.000	0.000	0.000
183	A	181	SER	0	-0.097	-0.064	28.463	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	182	GLU	-1	-0.906	-0.926	29.646	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	183	GLY	0	-0.007	-0.005	28.930	0.002	0.002	0.000	0.000	0.000	0.000
186	A	184	LYS	1	0.871	0.942	29.751	0.026	0.026	0.000	0.000	0.000	0.000
187	A	185	ASP	-1	-0.810	-0.929	25.472	-0.048	-0.048	0.000	0.000	0.000	0.000
188	A	186	ALA	0	-0.025	-0.022	26.948	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	187	VAL	0	-0.036	0.003	29.062	0.005	0.005	0.000	0.000	0.000	0.000
190	A	188	LEU	0	0.015	0.003	30.852	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	189	TRP	0	0.000	-0.003	28.320	0.002	0.002	0.000	0.000	0.000	0.000
192	A	190	ASP	-1	-0.773	-0.899	34.273	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	191	LYS	1	0.966	0.981	37.809	0.033	0.033	0.000	0.000	0.000	0.000
194	A	192	HIS	1	0.762	0.878	33.601	0.044	0.044	0.000	0.000	0.000	0.000
195	A	193	GLY	0	0.056	0.026	31.916	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	194	VAL	0	0.006	-0.002	28.685	0.004	0.004	0.000	0.000	0.000	0.000
197	A	195	VAL	0	-0.030	-0.012	25.428	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	196	ALA	0	0.008	0.011	24.537	0.008	0.008	0.000	0.000	0.000	0.000
199	A	197	PHE	0	0.023	-0.008	22.235	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	198	GLY	0	0.063	0.030	20.826	0.006	0.006	0.000	0.000	0.000	0.000
201	A	199	LYS	1	0.911	0.950	17.864	0.007	0.007	0.000	0.000	0.000	0.000
202	A	200	ASP	-1	-0.835	-0.950	14.281	-0.148	-0.148	0.000	0.000	0.000	0.000
203	A	201	VAL	0	-0.034	-0.021	14.634	0.020	0.020	0.000	0.000	0.000	0.000
204	A	202	ALA	0	0.019	0.008	16.027	0.021	0.021	0.000	0.000	0.000	0.000
205	A	203	GLU	-1	-0.736	-0.820	17.752	-0.039	-0.039	0.000	0.000	0.000	0.000
206	A	204	ALA	0	-0.048	-0.022	19.832	0.012	0.012	0.000	0.000	0.000	0.000
207	A	205	TYR	0	-0.041	-0.042	20.662	0.009	0.009	0.000	0.000	0.000	0.000
208	A	206	ASP	-1	-0.849	-0.926	21.968	-0.077	-0.077	0.000	0.000	0.000	0.000
209	A	207	ARG	1	0.737	0.860	23.030	0.066	0.066	0.000	0.000	0.000	0.000
210	A	208	VAL	0	-0.038	-0.010	25.169	0.006	0.006	0.000	0.000	0.000	0.000
211	A	209	GLU	-1	-0.816	-0.900	25.927	-0.074	-0.074	0.000	0.000	0.000	0.000
212	A	210	ILE	0	-0.002	0.018	27.765	0.006	0.006	0.000	0.000	0.000	0.000
213	A	211	LEU	0	-0.024	-0.017	30.018	0.005	0.005	0.000	0.000	0.000	0.000
214	A	212	GLU	-1	-0.763	-0.901	30.882	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	213	LYS	1	0.963	0.995	32.086	0.049	0.049	0.000	0.000	0.000	0.000
216	A	214	ALA	0	-0.015	-0.006	34.095	0.003	0.003	0.000	0.000	0.000	0.000
217	A	215	ALA	0	0.037	0.016	35.744	0.003	0.003	0.000	0.000	0.000	0.000
218	A	216	GLU	-1	-0.956	-0.981	35.750	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	217	ILE	0	-0.074	-0.040	37.065	0.003	0.003	0.000	0.000	0.000	0.000
220	A	218	LEU	0	-0.008	-0.009	40.080	0.002	0.002	0.000	0.000	0.000	0.000
221	A	219	LEU	0	0.078	0.022	40.726	0.002	0.002	0.000	0.000	0.000	0.000
222	A	220	ARG	1	0.938	1.001	42.505	0.030	0.030	0.000	0.000	0.000	0.000
223	A	221	VAL	0	-0.022	-0.015	44.202	0.002	0.002	0.000	0.000	0.000	0.000
224	A	222	LEU	0	0.012	0.000	45.540	0.002	0.002	0.000	0.000	0.000	0.000
225	A	223	SER	0	-0.061	-0.035	46.167	0.001	0.001	0.000	0.000	0.000	0.000
226	A	224	LEU	0	-0.085	-0.043	48.422	0.001	0.001	0.000	0.000	0.000	0.000
227	A	225	GLY	0	-0.024	0.000	50.994	0.001	0.001	0.000	0.000	0.000	0.000
228	A	226	ARG	1	0.894	0.941	50.316	0.018	0.018	0.000	0.000	0.000	0.000
229	A	227	ASN	0	0.002	-0.032	46.918	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	228	PRO	0	-0.067	-0.031	48.544	0.000	0.000	0.000	0.000	0.000	0.000
231	A	229	THR	0	0.032	0.051	48.827	0.000	0.000	0.000	0.000	0.000	0.000
232	A	230	GLY	0	0.018	0.020	49.726	0.000	0.000	0.000	0.000	0.000	0.000

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