FMO DATABASE

FMODB ID: 39ZNL

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	OptAll
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	-3892767.887695
FMO2-HF: Nuclear repulsion	3783742.458035
FMO2-HF: Total energy	-109025.42966
FMO2-MP2: Total energy	-109343.786486

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.
-32.827	-21.6	19.457	-9.579	-21.107	-0.068

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 : -0.016 / q_NPA : -0.019

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	-0.747	-0.854	3.701	-1.307	0.227	0.004	-0.768	-0.770	0.003
4	A	5	ARG	1	0.934	0.950	6.221	-0.357	-0.357	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.003	-0.001	2.499	-1.484	-0.232	1.039	-0.350	-1.942	0.000
6	A	7	LEU	0	0.037	0.026	2.373	-0.948	0.207	1.425	-0.519	-2.061	0.001
7	A	8	GLU	-1	-0.996	-0.976	4.898	-0.015	0.086	-0.001	-0.005	-0.094	0.000
8	A	9	ILE	0	0.015	0.020	7.204	-0.089	-0.089	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.022	0.006	2.342	-0.243	-0.661	1.944	-0.213	-1.313	0.001
10	A	11	ARG	1	0.739	0.820	6.583	-0.350	-0.350	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.889	-0.949	9.395	0.197	0.197	0.000	0.000	0.000	0.000
12	A	13	MET	0	-0.048	-0.024	8.991	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.924	0.959	6.309	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.919	0.988	11.921	-0.199	-0.199	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.748	-0.839	14.505	0.079	0.079	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.752	0.860	15.754	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.016	0.014	20.035	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.810	0.880	17.815	-0.126	-0.126	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.094	0.046	18.600	0.006	0.006	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.033	-0.012	17.606	0.017	0.017	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.017	-0.001	17.200	0.015	0.015	0.000	0.000	0.000	0.000
22	A	23	TRP	0	0.048	0.023	14.943	0.017	0.017	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.040	0.019	13.017	0.033	0.033	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.015	0.015	12.634	0.041	0.041	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.885	0.927	13.226	-0.178	-0.178	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.830	0.901	10.998	-0.272	-0.272	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.062	0.022	8.737	0.106	0.106	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.015	-0.015	8.919	0.091	0.091	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.812	-0.897	10.601	0.336	0.336	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.017	0.029	5.307	0.058	0.058	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.045	-0.001	6.127	0.259	0.259	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.057	-0.028	7.451	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.024	-0.001	7.121	-0.043	-0.043	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.012	-0.006	2.466	-0.577	-0.041	0.711	-0.175	-1.072	0.001
35	A	36	ALA	0	-0.034	-0.022	5.973	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.944	-0.963	9.425	0.328	0.328	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.860	-0.915	6.526	0.585	0.585	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.017	0.019	3.579	-0.161	0.121	0.006	-0.057	-0.231	0.000
39	A	40	ASP	-1	-0.907	-0.945	7.722	0.510	0.510	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.803	-0.902	10.074	0.267	0.267	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.056	-0.036	12.189	-0.069	-0.069	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.015	0.004	7.589	-0.058	-0.058	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.041	-0.004	6.749	-0.056	-0.056	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.848	-0.934	6.997	-0.190	-0.190	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.853	-0.941	7.558	-0.623	-0.623	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.032	0.022	2.842	-1.182	-0.643	0.107	-0.143	-0.504	0.001
47	A	48	ILE	0	-0.032	-0.013	3.018	-1.444	-0.386	0.239	-0.494	-0.803	-0.005
48	A	49	MET	0	-0.053	-0.022	5.682	0.051	0.051	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.837	-0.913	1.963	-22.895	-19.885	9.983	-5.733	-7.261	-0.072
50	A	51	LEU	0	-0.011	-0.002	2.367	-2.442	-0.511	2.763	-1.112	-3.582	-0.002
51	A	52	ARG	1	0.815	0.898	3.265	1.121	0.939	0.070	0.329	-0.218	0.001
52	A	53	GLU	-1	-0.850	-0.905	5.983	-1.000	-1.000	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.870	-0.944	2.530	-0.929	-0.554	1.168	-0.333	-1.209	0.003
54	A	55	VAL	0	-0.001	-0.007	4.739	0.173	0.227	-0.001	-0.006	-0.047	0.000
55	A	56	VAL	0	-0.025	-0.013	7.110	0.005	0.005	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.783	0.880	6.230	1.203	1.203	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.064	-0.017	8.205	0.019	0.019	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.036	-0.020	10.495	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.020	0.023	13.483	0.011	0.011	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.016	-0.017	15.045	0.002	0.002	0.000	0.000	0.000	0.000
61	A	62	MET	0	-0.041	0.012	15.008	0.012	0.012	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.004	0.003	15.732	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.001	0.003	16.826	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.006	0.014	11.021	0.018	0.018	0.000	0.000	0.000	0.000
65	A	66	TYR	0	0.023	0.009	12.207	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.046	-0.045	13.989	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.011	0.014	10.925	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.023	0.009	10.091	0.005	0.005	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.843	0.914	11.177	0.045	0.045	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.062	-0.018	14.119	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	ILE	0	0.007	0.013	9.418	0.019	0.019	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.040	-0.007	12.122	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.033	0.007	9.745	0.027	0.027	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.042	-0.025	11.120	0.027	0.027	0.000	0.000	0.000	0.000
75	A	76	ASN	0	0.061	0.025	11.323	0.040	0.040	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.758	0.856	13.030	-0.124	-0.124	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.939	0.953	11.406	-0.517	-0.517	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.811	-0.880	13.232	0.188	0.188	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.007	-0.009	15.185	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.018	0.022	7.908	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.895	0.928	12.213	-0.347	-0.347	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.038	-0.007	13.788	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.841	0.903	14.283	-0.071	-0.071	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.047	0.021	11.816	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.004	-0.016	13.868	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.840	-0.899	17.103	0.046	0.046	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.020	0.005	15.730	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.018	0.007	14.992	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.920	0.980	18.417	-0.122	-0.122	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.905	0.939	21.106	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.047	-0.016	17.327	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.805	-0.894	21.554	0.088	0.088	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.989	-0.998	24.002	0.064	0.064	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.030	0.007	24.679	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.832	0.901	21.921	-0.089	-0.089	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.904	0.962	26.306	-0.069	-0.069	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.830	-0.898	29.679	0.027	0.027	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.022	0.003	27.851	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.027	-0.017	30.517	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.042	-0.020	32.164	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	ILE	0	0.024	0.013	33.471	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.005	-0.009	34.486	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.006	-0.002	35.672	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.054	-0.029	37.856	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.054	-0.020	37.303	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.001	0.013	36.974	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.881	-0.946	41.003	0.009	0.009	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.893	-0.934	44.822	0.013	0.013	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.012	-0.015	46.654	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.806	-0.864	42.440	0.006	0.006	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.026	-0.015	43.081	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.024	0.014	36.824	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.004	0.001	37.579	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.028	-0.047	32.534	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	HIS	1	0.772	0.856	29.536	0.007	0.007	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.052	-0.047	25.957	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.011	-0.005	23.997	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.004	0.000	24.685	0.005	0.005	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.003	0.001	23.698	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	THR	0	0.028	-0.003	25.178	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.014	0.009	27.197	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.012	0.006	28.145	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.798	-0.907	28.080	0.050	0.050	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.039	0.006	30.932	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	ILE	0	0.012	0.013	33.311	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.782	0.864	29.421	-0.048	-0.048	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.020	-0.004	33.684	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.001	-0.006	36.313	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.880	0.951	38.692	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.957	-0.975	36.324	0.038	0.038	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.784	0.878	37.540	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.811	0.893	42.369	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.853	0.953	42.146	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.834	0.898	43.639	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	136	PHE	0	-0.002	-0.001	38.862	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.823	0.921	42.397	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.035	-0.017	35.833	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.028	0.012	38.581	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.001	0.001	32.939	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.005	-0.017	32.710	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.839	-0.934	32.593	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.079	-0.039	28.535	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.011	0.005	28.180	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.065	-0.033	24.967	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.822	-0.937	22.495	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	TYR	0	-0.032	-0.006	25.528	0.005	0.005	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.711	-0.820	24.658	0.011	0.011	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.031	0.025	26.693	0.004	0.004	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.003	-0.011	30.156	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	HIS	0	-0.125	-0.068	26.768	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.017	0.003	29.038	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.028	0.016	30.412	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.984	0.998	28.901	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.805	-0.875	27.604	0.057	0.057	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.003	0.014	31.936	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.948	-0.978	35.228	0.025	0.025	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.031	-0.012	32.870	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.035	-0.024	34.377	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.012	0.007	36.817	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.058	-0.038	36.619	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.848	-0.913	40.363	0.011	0.011	0.000	0.000	0.000	0.000
162	A	163	PHE	0	-0.035	-0.024	37.577	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.853	-0.920	39.665	0.005	0.005	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.018	-0.019	35.719	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.010	0.013	37.500	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.033	-0.017	36.576	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.767	-0.883	32.373	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.010	-0.007	35.318	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	GLN	0	0.029	0.037	38.390	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	MET	0	0.008	0.017	33.946	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.004	-0.001	39.197	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.043	-0.022	42.087	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.051	0.007	41.273	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	CYS	0	-0.042	-0.008	39.469	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.825	0.899	42.416	0.006	0.006	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.861	-0.899	45.120	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.032	-0.008	41.964	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.016	-0.031	44.063	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.017	-0.010	39.139	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.021	0.015	37.166	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.000	0.007	32.811	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.005	0.023	30.207	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.010	-0.002	26.688	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.011	-0.005	25.166	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.876	-0.949	20.020	0.009	0.009	0.000	0.000	0.000	0.000
186	A	187	MET	0	-0.058	-0.039	19.066	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.015	0.026	22.272	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.014	-0.044	24.423	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.947	0.990	25.402	0.067	0.067	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.807	-0.857	26.986	-0.058	-0.058	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.018	0.001	29.105	0.003	0.003	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.024	-0.009	28.537	0.005	0.005	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.008	0.006	27.392	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.004	0.011	22.088	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	ASN	0	0.010	-0.013	24.433	0.011	0.011	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.839	0.923	24.241	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.011	0.007	25.539	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.008	0.006	27.731	0.004	0.004	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.010	0.002	28.721	0.005	0.005	0.000	0.000	0.000	0.000
200	A	201	TYR	0	0.004	-0.003	31.218	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.020	-0.013	33.135	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.046	0.019	34.545	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.013	-0.006	34.713	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.043	-0.022	36.695	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.018	0.013	39.189	0.001	0.001	0.000	0.000	0.000	0.000
206	A	208	HIS	0	-0.022	0.002	40.769	0.001	0.001	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.950	-0.985	42.372	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.092	-0.052	44.718	0.001	0.001	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.038	-0.013	45.625	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	ILE	0	0.021	0.028	41.649	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	PRO	0	-0.059	-0.021	41.697	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	PHE	0	0.066	0.019	33.189	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	TYR	0	0.026	-0.007	35.348	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	216	VAL	0	-0.010	-0.004	29.178	0.000	0.000	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.011	0.014	29.224	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.052	-0.049	25.824	0.002	0.002	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.670	-0.806	23.806	0.035	0.035	0.000	0.000	0.000	0.000
218	A	220	THR	0	-0.010	-0.039	24.560	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	221	TYR	0	-0.077	-0.052	19.420	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.820	0.912	19.736	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	223	PHE	0	0.027	0.021	21.746	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	224	HIS	0	0.069	0.041	17.904	0.008	0.008	0.000	0.000	0.000	0.000
223	A	225	PRO	0	-0.032	-0.020	20.547	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	226	THR	0	-0.040	-0.043	20.637	0.002	0.002	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.003	0.018	19.456	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.891	0.924	22.785	0.083	0.083	0.000	0.000	0.000	0.000
227	A	229	SER	0	-0.001	-0.040	25.279	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	230	GLY	0	-0.027	-0.006	26.856	0.000	0.000	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.907	-0.950	23.015	-0.113	-0.113	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.031	-0.024	21.736	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	233	MET	0	0.003	0.004	16.356	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.024	0.005	19.121	0.006	0.006	0.000	0.000	0.000	0.000
233	A	235	MET	0	-0.029	0.012	16.022	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.778	-0.885	18.843	-0.070	-0.070	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.853	0.932	17.527	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.886	-0.942	19.558	-0.070	-0.070	0.000	0.000	0.000	0.000
237	A	239	LEU	0	-0.016	-0.002	21.549	0.011	0.011	0.000	0.000	0.000	0.000
238	A	240	ILE	0	-0.001	-0.002	24.626	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	241	ARG	1	0.978	0.986	27.347	0.024	0.024	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.022	0.012	30.452	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	243	ASN	0	-0.037	-0.026	31.206	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.017	0.027	31.909	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	245	ARG	1	0.973	0.981	26.223	0.072	0.072	0.000	0.000	0.000	0.000
244	A	246	ILE	0	-0.030	-0.019	27.632	0.001	0.001	0.000	0.000	0.000	0.000
245	A	247	ARG	1	0.836	0.907	25.261	0.078	0.078	0.000	0.000	0.000	0.000
246	A	248	ASN	0	0.008	-0.020	22.891	0.010	0.010	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.026	0.011	23.133	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.001	0.006	20.069	0.007	0.007	0.000	0.000	0.000	0.000
249	A	251	PHE	0	-0.023	-0.003	19.072	0.009	0.009	0.000	0.000	0.000	0.000
250	A	252	ASP	-1	-0.787	-0.899	24.140	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	253	VAL	0	0.039	0.003	25.685	0.001	0.001	0.000	0.000	0.000	0.000
252	A	254	THR	0	0.027	0.016	28.116	0.001	0.001	0.000	0.000	0.000	0.000
253	A	255	PRO	0	-0.038	-0.029	31.156	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	TRP	0	0.063	0.027	33.118	0.004	0.004	0.000	0.000	0.000	0.000
255	A	257	LYS	1	0.894	0.963	34.418	0.032	0.032	0.000	0.000	0.000	0.000
256	A	258	TYR	0	0.018	0.006	36.135	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	VAL	0	-0.030	0.010	33.202	0.002	0.002	0.000	0.000	0.000	0.000
258	A	260	ARG	1	0.855	0.930	36.641	0.011	0.011	0.000	0.000	0.000	0.000
259	A	261	GLY	0	0.033	0.009	36.038	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	ILE	0	-0.047	-0.026	29.383	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	ILE	0	0.018	0.007	32.162	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	THR	0	0.006	-0.015	29.597	0.001	0.001	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.769	-0.870	26.485	0.020	0.020	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.041	-0.017	29.783	0.001	0.001	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.021	0.024	32.997	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	268	ILE	0	-0.046	-0.015	33.931	0.000	0.000	0.000	0.000	0.000	0.000
267	A	269	VAL	0	0.021	0.024	31.699	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	270	ILE	0	0.029	0.000	34.756	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	PRO	0	-0.040	0.017	32.466	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	272	PRO	0	0.004	-0.029	33.534	0.001	0.001	0.000	0.000	0.000	0.000
271	A	273	ARG	1	0.910	0.941	34.311	0.023	0.023	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.816	-0.882	34.729	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	275	ILE	0	-0.066	-0.033	29.450	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:LEU)