FMO DATABASE

FMODB ID: JLYM9

Calculation Name: 1VB5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VB5

Chain ID: A

ChEMBL ID:

UniProt ID: O58185

Base Structure: X-ray

Registration Date: 2023-06-22

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	273
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3885907.723597
FMO2-HF: Nuclear repulsion	3776882.762612
FMO2-HF: Total energy	-109024.960984
FMO2-MP2: Total energy	-109343.34725

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:LEU)

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

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.
-28.493	-13.056	8.923	-7.2	-17.159	-0.041

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

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 : -0.005

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	4	GLU	-1	-0.763	-0.869	3.632	-1.516	0.130	0.005	-0.812	-0.839	0.004
4	A	5	ARG	1	0.927	0.941	6.295	-0.343	-0.343	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.007	-0.001	2.581	-1.422	-0.174	0.928	-0.339	-1.837	0.000
6	A	7	LEU	0	0.000	0.000	2.381	-1.007	0.145	1.186	-0.469	-1.869	0.001
7	A	8	GLU	-1	-0.950	-0.979	5.068	-0.028	0.073	-0.001	-0.004	-0.096	0.000
8	A	9	ILE	0	0.017	0.018	7.309	-0.079	-0.079	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.021	0.011	2.655	-0.695	-0.258	0.430	-0.130	-0.736	0.001
10	A	11	ARG	1	0.781	0.874	7.026	-0.134	-0.134	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.894	-0.956	9.853	0.151	0.151	0.000	0.000	0.000	0.000
12	A	13	MET	0	-0.041	-0.014	9.409	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.909	0.949	6.338	0.105	0.105	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.927	0.993	12.474	-0.107	-0.107	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.777	-0.870	15.028	0.044	0.044	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.765	0.873	16.359	0.007	0.007	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.012	0.007	20.463	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.829	0.912	18.624	-0.077	-0.077	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.096	0.049	19.729	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.050	0.001	17.961	0.014	0.014	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.047	-0.011	17.551	0.014	0.014	0.000	0.000	0.000	0.000
22	A	23	TRP	0	0.082	0.021	14.858	0.012	0.012	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.038	0.012	13.441	0.026	0.026	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.017	0.012	13.016	0.030	0.030	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.877	0.922	13.569	-0.135	-0.135	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.844	0.920	11.319	-0.208	-0.208	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.068	0.025	9.084	0.084	0.084	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.024	-0.024	9.187	0.078	0.078	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.819	-0.914	10.704	0.281	0.281	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.008	0.029	5.668	0.066	0.066	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.051	0.002	6.343	0.256	0.256	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.069	-0.023	7.548	0.009	0.009	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.041	0.004	7.284	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.013	-0.002	2.482	-0.582	-0.038	0.612	-0.160	-0.996	0.001
35	A	36	ALA	0	-0.043	-0.026	5.993	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.921	-0.959	9.231	0.308	0.308	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.895	-0.917	7.095	0.518	0.518	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.015	0.014	3.617	-0.241	0.053	0.005	-0.061	-0.238	0.000
39	A	40	ASP	-1	-0.886	-0.930	7.700	0.595	0.595	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.905	-0.965	9.909	0.282	0.282	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.030	-0.022	12.000	-0.075	-0.075	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.011	-0.001	6.977	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.032	-0.008	6.832	-0.104	-0.104	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.865	-0.940	7.088	-0.168	-0.168	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.871	-0.946	7.338	-0.505	-0.505	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.012	0.010	2.905	-1.102	-0.599	0.106	-0.136	-0.473	0.001
47	A	48	ILE	0	-0.052	-0.018	2.978	-1.948	-0.899	0.233	-0.487	-0.795	-0.005
48	A	49	MET	0	-0.047	-0.024	5.611	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.844	-0.917	2.547	-17.954	-12.053	3.042	-3.672	-5.272	-0.047
50	A	51	LEU	0	-0.018	-0.019	2.357	-2.202	-0.228	1.841	-0.867	-2.948	0.001
51	A	52	ARG	1	0.824	0.907	3.481	1.015	1.000	0.039	0.164	-0.188	0.000
52	A	53	GLU	-1	-0.941	-0.964	6.013	-0.997	-0.997	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.848	-0.927	2.695	-1.090	-0.525	0.498	-0.225	-0.838	0.002
54	A	55	VAL	0	0.006	-0.004	5.119	0.189	0.227	-0.001	-0.002	-0.034	0.000
55	A	56	VAL	0	-0.023	-0.013	7.407	0.024	0.024	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.859	0.926	6.522	1.147	1.147	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.073	-0.017	8.344	0.023	0.023	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.034	-0.026	10.752	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.010	0.020	13.623	0.014	0.014	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.012	-0.010	15.178	0.003	0.003	0.000	0.000	0.000	0.000
61	A	62	MET	0	-0.039	0.007	15.332	0.016	0.016	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.007	0.011	16.084	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.006	0.002	17.107	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.023	0.016	11.700	0.016	0.016	0.000	0.000	0.000	0.000
65	A	66	TYR	0	0.015	0.012	12.477	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.042	-0.055	14.319	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.015	0.023	11.072	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.032	0.007	10.302	0.009	0.009	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.841	0.911	11.489	0.074	0.074	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.069	-0.014	14.360	0.003	0.003	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.008	0.005	9.363	0.024	0.024	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.034	-0.008	12.096	-0.059	-0.059	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.035	0.015	10.067	0.022	0.022	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.020	-0.009	11.191	0.016	0.016	0.000	0.000	0.000	0.000
75	A	76	ASN	0	0.084	0.037	11.265	0.014	0.014	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.825	0.892	13.090	-0.103	-0.103	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.929	0.940	11.412	-0.481	-0.481	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.807	-0.882	13.092	0.166	0.166	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.009	-0.003	15.151	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.022	0.023	7.867	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.886	0.919	12.050	-0.323	-0.323	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.026	-0.004	13.593	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.868	0.934	14.382	-0.046	-0.046	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.039	0.022	11.828	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.002	-0.015	13.906	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.847	-0.919	17.000	0.032	0.032	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.014	0.003	15.998	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.023	0.012	15.559	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.938	0.979	18.719	-0.102	-0.102	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.886	0.935	21.129	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.039	-0.004	17.680	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.862	-0.922	21.795	0.066	0.066	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-1.000	-1.004	24.284	0.043	0.043	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.025	0.010	24.961	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.873	0.919	22.532	-0.058	-0.058	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.921	0.970	26.748	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.881	-0.942	30.081	0.015	0.015	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.015	0.001	28.209	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.003	-0.008	31.034	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.019	0.021	32.649	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	ILE	0	0.024	0.008	33.773	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	GLY	0	-0.006	-0.013	34.896	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.011	-0.010	35.941	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.057	-0.032	38.210	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.040	-0.010	38.027	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.022	0.005	37.527	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.871	-0.931	41.619	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.906	-0.959	45.211	0.005	0.005	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.007	-0.019	47.114	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.803	-0.866	43.012	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.026	-0.015	43.346	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.016	0.000	37.316	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.005	0.020	37.779	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.025	-0.052	32.769	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	HIS	1	0.769	0.849	29.999	0.023	0.023	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.055	-0.048	26.494	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.006	-0.005	23.939	0.004	0.004	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.020	0.002	25.165	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.020	-0.010	23.950	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	THR	0	0.035	0.002	25.639	0.002	0.002	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.023	0.013	27.585	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.007	0.006	28.606	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.823	-0.920	28.512	0.032	0.032	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.033	0.012	31.275	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	ILE	0	0.021	0.004	33.709	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.824	0.891	29.740	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.005	-0.003	34.138	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.009	-0.003	36.711	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.889	0.954	39.011	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.947	-0.965	36.518	0.025	0.025	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.775	0.883	37.988	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.805	0.887	42.884	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.845	0.953	42.451	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.859	0.918	44.171	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	136	PHE	0	-0.008	0.006	39.159	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.873	0.950	42.716	0.003	0.003	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.032	-0.015	36.307	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.018	0.011	39.148	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.001	0.002	33.351	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.005	-0.013	32.981	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.864	-0.946	32.859	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.071	-0.029	28.949	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.001	0.030	28.908	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.048	-0.040	25.361	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.842	-0.958	23.229	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	147	TYR	0	-0.022	-0.008	26.216	0.005	0.005	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.727	-0.822	24.914	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.030	0.018	26.884	0.004	0.004	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.010	-0.022	30.331	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	HIS	0	-0.102	-0.050	26.919	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.021	0.008	29.279	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.023	0.012	30.824	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.984	0.992	29.645	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.819	-0.881	28.178	0.037	0.037	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.015	-0.011	32.523	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.949	-0.964	35.614	0.013	0.013	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.034	-0.010	33.670	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.043	-0.028	35.003	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.011	-0.002	37.503	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.061	-0.037	36.705	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.896	-0.945	40.377	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	PHE	0	-0.026	-0.028	38.254	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.853	-0.907	40.243	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.031	-0.021	35.938	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.013	0.007	37.675	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.026	-0.012	36.630	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.757	-0.882	32.580	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.014	-0.016	35.675	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	GLN	0	0.020	0.033	38.596	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	MET	0	0.029	0.025	34.268	0.002	0.002	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.001	0.006	39.600	0.001	0.001	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.050	-0.035	42.496	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.054	0.012	41.755	0.001	0.001	0.000	0.000	0.000	0.000
174	A	175	CYS	0	-0.031	0.002	39.708	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.843	0.909	42.647	0.014	0.014	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.870	-0.910	45.577	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.061	-0.023	42.118	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.004	-0.022	44.037	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.030	-0.024	39.542	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.023	0.019	37.224	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.002	0.017	33.164	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.001	0.029	30.625	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.005	0.000	27.338	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.012	0.000	25.676	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.887	-0.950	20.604	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	187	MET	0	-0.055	-0.038	19.078	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.014	0.037	22.703	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.007	-0.039	24.549	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.990	0.999	25.685	0.076	0.076	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.851	-0.888	27.249	-0.068	-0.068	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.027	0.005	29.354	0.004	0.004	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.035	-0.008	28.754	0.005	0.005	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.021	0.007	27.671	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.025	0.022	22.437	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.002	-0.021	24.811	0.008	0.008	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.874	0.944	24.772	0.021	0.021	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.034	0.026	26.122	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.003	0.005	28.074	0.005	0.005	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.000	-0.017	29.069	0.005	0.005	0.000	0.000	0.000	0.000
200	A	201	TYR	0	0.000	0.001	31.559	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.021	-0.017	33.345	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.027	0.013	34.857	0.002	0.002	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.002	-0.003	35.036	0.002	0.002	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.061	-0.024	37.044	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.027	0.015	39.567	0.001	0.001	0.000	0.000	0.000	0.000
206	A	208	HIS	0	-0.040	0.005	41.180	0.001	0.001	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.942	-0.979	42.856	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.112	-0.061	45.031	0.002	0.002	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.040	-0.007	45.890	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	ILE	0	0.028	0.026	41.738	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	PRO	0	-0.057	-0.033	41.739	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	214	PHE	0	0.060	0.013	33.450	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	TYR	0	0.029	-0.002	35.764	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	216	VAL	0	-0.013	-0.002	29.656	0.000	0.000	0.000	0.000	0.000	0.000
215	A	217	ALA	0	-0.016	0.007	29.905	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.049	-0.045	26.178	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.686	-0.822	24.095	0.012	0.012	0.000	0.000	0.000	0.000
218	A	220	THR	0	0.007	-0.036	24.996	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	221	TYR	0	-0.088	-0.054	19.640	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.816	0.902	20.101	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	223	PHE	0	0.033	0.020	22.011	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	224	HIS	0	0.043	0.035	17.912	0.010	0.010	0.000	0.000	0.000	0.000
223	A	225	PRO	0	-0.022	-0.018	20.417	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	THR	0	-0.046	-0.052	21.138	0.002	0.002	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.002	0.023	19.671	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.895	0.938	23.075	0.090	0.090	0.000	0.000	0.000	0.000
227	A	229	SER	0	0.002	-0.036	25.496	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	230	GLY	0	-0.033	-0.012	26.624	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.913	-0.950	23.203	-0.124	-0.124	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.033	-0.019	21.720	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	233	MET	0	-0.018	0.006	16.395	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.027	-0.002	19.743	0.006	0.006	0.000	0.000	0.000	0.000
233	A	235	MET	0	-0.029	0.000	16.265	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.764	-0.874	18.974	-0.086	-0.086	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.850	0.944	17.468	0.029	0.029	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.889	-0.947	19.503	-0.089	-0.089	0.000	0.000	0.000	0.000
237	A	239	LEU	0	-0.012	0.000	21.495	0.010	0.010	0.000	0.000	0.000	0.000
238	A	240	ILE	0	0.000	-0.003	24.698	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	ARG	1	0.984	0.992	27.344	0.038	0.038	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.015	0.010	30.416	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	243	ASN	0	-0.046	-0.030	31.337	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.035	0.031	31.941	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	245	ARG	1	0.958	0.975	26.778	0.080	0.080	0.000	0.000	0.000	0.000
244	A	246	ILE	0	-0.034	-0.020	27.983	0.003	0.003	0.000	0.000	0.000	0.000
245	A	247	ARG	1	0.841	0.911	25.495	0.092	0.092	0.000	0.000	0.000	0.000
246	A	248	ASN	0	0.003	-0.033	22.863	0.012	0.012	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.025	0.025	23.326	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	250	LEU	0	0.011	0.000	20.221	0.008	0.008	0.000	0.000	0.000	0.000
249	A	251	PHE	0	-0.027	-0.001	19.239	0.008	0.008	0.000	0.000	0.000	0.000
250	A	252	ASP	-1	-0.780	-0.904	24.250	-0.052	-0.052	0.000	0.000	0.000	0.000
251	A	253	VAL	0	0.036	0.006	26.185	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	THR	0	0.005	0.008	28.586	0.003	0.003	0.000	0.000	0.000	0.000
253	A	255	PRO	0	-0.028	-0.023	31.541	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	TRP	0	0.101	0.043	33.490	0.004	0.004	0.000	0.000	0.000	0.000
255	A	257	LYS	1	0.881	0.962	34.871	0.040	0.040	0.000	0.000	0.000	0.000
256	A	258	TYR	0	0.008	-0.004	36.352	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	VAL	0	-0.040	-0.014	33.268	0.002	0.002	0.000	0.000	0.000	0.000
258	A	260	ARG	1	0.878	0.964	36.695	0.019	0.019	0.000	0.000	0.000	0.000
259	A	261	GLY	0	0.033	0.004	36.401	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	ILE	0	-0.038	-0.026	29.814	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	ILE	0	0.020	0.005	32.574	0.001	0.001	0.000	0.000	0.000	0.000
262	A	264	THR	0	0.013	0.000	29.668	0.001	0.001	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.772	-0.871	26.819	0.002	0.002	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.044	-0.020	30.018	0.002	0.002	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.030	0.028	33.120	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	268	ILE	0	-0.059	-0.034	34.201	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	269	VAL	0	0.013	0.019	32.394	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	270	ILE	0	0.019	-0.002	35.397	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	PRO	0	-0.043	0.023	33.079	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	272	PRO	0	0.019	-0.030	33.919	0.001	0.001	0.000	0.000	0.000	0.000
271	A	273	ARG	1	0.946	0.952	34.315	0.030	0.030	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.852	-0.887	35.228	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	275	ILE	0	-0.076	-0.042	29.612	-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:2:LEU)