FMO DATABASE

FMODB ID: 497YN

Calculation Name: 1VBF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VBF

Chain ID: A

ChEMBL ID:

UniProt ID: Q972K9

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	OptHSide
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	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2739227.660434
FMO2-HF: Nuclear repulsion	2651370.229105
FMO2-HF: Total energy	-87857.431329
FMO2-MP2: Total energy	-88117.212222

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:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-5.09	-1.278	0.383	-1.595	-2.603	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.012

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	GLU	-1	-0.666	-0.795	3.802	-3.223	-0.876	-0.007	-1.165	-1.176	0.006
4	A	4	LYS	1	0.951	0.979	6.078	1.153	1.153	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.830	-0.918	2.768	0.229	0.794	0.206	-0.173	-0.599	-0.001
6	A	6	GLU	-1	-0.895	-0.951	2.684	-2.612	-1.960	0.185	-0.216	-0.622	-0.002
7	A	7	ILE	0	-0.034	-0.014	4.620	0.361	0.427	-0.001	-0.007	-0.058	0.000
8	A	8	LEU	0	0.007	0.002	7.419	0.166	0.166	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.778	0.876	3.944	-1.616	-1.434	0.000	-0.034	-0.148	0.000
10	A	10	LYS	1	0.826	0.908	7.112	0.964	0.964	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.048	0.013	10.702	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.929	0.963	13.321	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.066	-0.049	16.195	0.033	0.033	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.032	-0.026	16.747	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.813	-0.920	17.437	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.025	0.011	16.006	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.019	0.017	13.264	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.900	-0.947	14.273	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.011	0.005	16.717	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.019	-0.026	9.669	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.080	-0.041	12.129	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.842	0.922	14.012	0.071	0.071	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.010	0.016	17.385	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.782	-0.878	16.979	-0.372	-0.372	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.853	0.913	15.693	0.544	0.544	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.101	-0.089	17.858	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.010	0.010	19.468	0.016	0.016	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.013	-0.007	21.202	0.014	0.014	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.022	0.020	18.653	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.037	0.018	22.983	0.011	0.011	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.821	-0.902	23.977	-0.262	-0.262	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.033	-0.028	23.970	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.013	-0.017	21.597	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.883	0.946	19.912	0.211	0.211	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.913	-0.942	17.163	-0.506	-0.506	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.026	-0.025	15.498	-0.087	-0.087	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.056	-0.008	15.401	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.010	-0.018	10.428	0.027	0.027	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.015	0.007	10.320	-0.307	-0.307	0.000	0.000	0.000	0.000
40	A	40	HIS	0	0.024	0.005	11.259	0.109	0.109	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.079	-0.076	9.590	0.226	0.226	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.057	-0.037	9.449	0.223	0.223	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.894	-0.941	14.178	-0.499	-0.499	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.048	-0.021	17.380	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.026	0.006	18.204	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.018	-0.003	21.927	0.029	0.029	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.018	-0.002	24.045	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.011	-0.008	27.707	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.007	-0.005	30.755	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.004	0.000	31.793	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.029	-0.011	28.428	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.044	0.014	24.158	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.000	0.006	21.232	0.021	0.021	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.001	-0.010	19.457	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.029	0.045	16.138	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.061	0.019	12.362	0.027	0.027	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.008	0.008	11.780	0.089	0.089	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.006	-0.003	13.124	0.067	0.067	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.023	0.012	16.699	0.052	0.052	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.029	-0.005	13.034	0.045	0.045	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.001	0.006	15.046	0.049	0.049	0.000	0.000	0.000	0.000
62	A	62	MET	0	0.006	0.007	16.411	0.035	0.035	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.034	-0.011	18.871	0.026	0.026	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.767	-0.880	16.323	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.839	-0.901	18.881	-0.058	-0.058	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.029	-0.017	21.147	0.016	0.016	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.832	-0.872	22.490	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.002	0.012	21.657	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	HIS	1	0.774	0.851	23.734	0.034	0.034	0.000	0.000	0.000	0.000
70	A	70	LYS	1	1.005	1.002	23.508	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.014	-0.023	28.152	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.018	0.003	27.843	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.885	0.956	31.398	0.048	0.048	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.015	-0.017	27.528	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.012	0.005	30.908	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.760	-0.835	25.894	-0.163	-0.163	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.031	-0.021	29.980	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.007	-0.008	29.702	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.038	-0.030	28.096	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.026	0.017	27.060	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.017	-0.035	21.693	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.044	0.019	25.950	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.022	0.011	15.945	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.010	-0.030	17.660	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.029	-0.005	21.958	0.012	0.012	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.008	-0.001	22.557	0.016	0.016	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.041	-0.020	17.374	0.013	0.013	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.014	0.005	21.265	0.018	0.018	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.009	0.005	24.094	0.016	0.016	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.888	-0.941	21.629	-0.087	-0.087	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.095	-0.038	20.153	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.035	-0.026	24.231	0.014	0.014	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.958	-0.951	27.689	-0.044	-0.044	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.844	0.927	31.297	0.053	0.053	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.005	-0.002	27.997	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.044	-0.001	31.348	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.001	-0.015	29.311	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.048	-0.008	32.270	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.784	-0.900	31.304	-0.155	-0.155	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.007	0.007	34.158	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.032	-0.015	34.269	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.839	-0.933	35.719	-0.097	-0.097	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.918	0.952	35.858	0.114	0.114	0.000	0.000	0.000	0.000
104	A	104	MET	0	0.006	0.019	28.801	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.018	0.003	32.266	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.025	-0.010	33.910	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.096	-0.058	26.042	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.050	0.014	29.420	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.007	-0.015	30.350	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.881	0.936	32.128	0.130	0.130	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.021	-0.002	26.362	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.005	-0.004	26.599	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.044	-0.012	29.801	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.065	-0.014	26.434	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.009	0.003	23.429	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.004	-0.008	30.001	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.045	-0.025	28.619	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.025	0.006	27.839	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.800	0.902	32.165	0.064	0.064	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.051	0.021	31.068	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.030	-0.005	35.026	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.029	0.029	36.495	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.002	-0.024	37.841	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.763	-0.896	37.859	-0.093	-0.093	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.055	0.024	35.436	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.007	0.012	36.369	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.046	-0.028	38.003	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.026	-0.004	36.872	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.043	-0.039	37.940	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.722	-0.856	39.621	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.823	-0.910	41.990	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.851	-0.911	38.592	-0.052	-0.052	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.800	0.891	39.468	0.049	0.049	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.031	-0.014	39.129	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.068	0.033	33.946	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.847	-0.912	31.680	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.788	0.860	26.927	0.055	0.055	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.024	0.018	29.936	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.023	0.021	24.443	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.027	-0.014	27.588	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	TRP	0	-0.033	-0.026	20.989	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.020	-0.002	26.796	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.029	-0.003	29.178	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.042	0.010	30.679	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.017	0.008	34.180	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.032	-0.032	37.096	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.003	0.015	35.074	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.042	0.020	33.563	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	CYS	0	0.001	-0.014	36.979	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.844	0.932	40.143	0.056	0.056	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.075	0.022	34.974	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.006	-0.007	35.778	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.770	-0.888	37.359	-0.047	-0.047	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.099	-0.058	38.295	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.022	0.045	32.859	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.856	0.908	35.364	0.039	0.039	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.851	-0.958	37.197	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.019	0.027	35.697	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.064	-0.027	33.047	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.029	0.009	27.377	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.019	-0.006	29.895	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.018	0.010	23.617	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.004	-0.008	27.329	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.035	0.036	26.348	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.010	0.007	28.460	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.009	-0.007	31.560	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.039	0.025	33.252	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.006	-0.005	33.681	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.917	0.944	26.971	0.184	0.184	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.003	0.003	25.865	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	171	GLN	0	-0.024	0.011	27.529	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.885	0.945	26.869	0.104	0.104	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.015	0.006	22.535	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.012	-0.019	25.720	0.011	0.011	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.806	0.892	24.016	0.064	0.064	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.031	-0.022	27.676	0.009	0.009	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.008	-0.006	29.712	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.742	0.880	33.005	0.047	0.047	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.962	0.972	34.711	0.034	0.034	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.042	0.034	39.305	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.042	-0.013	41.428	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.051	-0.030	40.834	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.022	0.029	35.709	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.017	0.005	32.997	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.010	-0.017	31.697	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.860	-0.906	25.763	-0.055	-0.055	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.003	-0.016	26.761	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.002	-0.004	21.940	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.010	0.012	21.671	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.924	-0.954	23.067	-0.136	-0.136	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.004	0.005	21.401	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.025	-0.025	23.309	0.015	0.015	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.009	0.006	22.384	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.030	0.014	26.735	0.009	0.009	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.840	0.916	29.780	0.115	0.115	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.009	0.024	32.824	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.023	0.001	34.138	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.038	-0.004	37.464	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.024	-0.007	40.330	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.069	-0.028	40.336	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.018	0.018	38.203	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.058	-0.042	34.545	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.051	-0.039	39.677	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.911	-0.928	40.684	-0.086	-0.086	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.886	-0.954	39.351	-0.108	-0.108	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.081	-0.052	34.567	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.838	-0.905	37.617	-0.086	-0.086	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.850	-0.914	36.685	-0.123	-0.123	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.020	-0.023	39.113	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.834	-0.908	39.015	-0.097	-0.097	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.009	0.006	37.135	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.822	0.897	41.760	0.086	0.086	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.021	0.014	44.529	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.001	-0.016	42.104	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.837	0.925	45.416	0.080	0.080	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.000	0.007	47.118	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.880	-0.933	48.632	-0.072	-0.072	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.885	0.943	43.102	0.096	0.096	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.059	0.001	48.926	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.061	0.000	52.696	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.819	0.909	52.547	0.067	0.067	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.007	-0.007	55.573	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.021	-0.008	59.090	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.022	0.025	62.298	0.001	0.001	0.000	0.000	0.000	0.000

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