FMO DATABASE

FMODB ID: VQ8Y1

Calculation Name: 2FBQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FBQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HZJ9

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	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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2353914.60454
FMO2-HF: Nuclear repulsion	2270486.029298
FMO2-HF: Total energy	-83428.575241
FMO2-MP2: Total energy	-83669.649244

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:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-9.344	-6.233	4.598	-3.523	-4.186	0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / 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	SER	0	0.083	0.024	3.275	-2.089	-0.095	0.108	-0.947	-1.155	0.004
4	A	5	GLU	-1	-0.892	-0.940	2.127	-4.193	-3.763	4.480	-2.286	-2.624	0.009
5	A	6	THR	0	-0.053	-0.038	3.806	-2.146	-1.459	0.010	-0.290	-0.407	0.001
6	A	7	VAL	0	-0.016	-0.002	5.640	-0.225	-0.225	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.788	-0.897	7.397	0.646	0.646	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.868	0.938	6.069	-0.173	-0.173	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.043	-0.021	9.299	-0.163	-0.163	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.021	-0.008	11.440	-0.103	-0.103	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.786	-0.879	12.299	0.409	0.409	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.028	-0.012	13.401	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.013	-0.018	15.263	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.792	-0.867	16.902	0.303	0.303	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.013	-0.007	17.999	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.012	-0.002	18.671	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	18	PHE	0	-0.040	-0.030	19.760	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.023	0.007	22.566	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.865	-0.923	22.138	0.081	0.081	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.804	0.881	25.378	-0.058	-0.058	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.026	0.029	26.348	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.006	-0.006	23.308	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.002	-0.002	26.139	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.800	-0.888	27.825	0.039	0.039	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.018	0.030	21.660	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	27	SER	0	0.004	-0.003	23.222	0.005	0.005	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.093	0.029	18.529	0.002	0.002	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.959	0.996	18.301	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.023	0.007	19.483	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.061	0.033	15.154	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.029	-0.030	14.502	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.052	-0.036	14.317	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.816	0.916	15.694	-0.112	-0.112	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.052	0.034	11.003	0.008	0.008	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.014	0.031	10.532	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.026	-0.016	8.614	-0.091	-0.091	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.037	0.009	11.257	0.060	0.060	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.056	0.006	13.309	0.015	0.015	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.008	0.008	14.237	0.029	0.029	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.043	0.029	9.857	0.017	0.017	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.000	-0.001	11.841	0.074	0.074	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.030	-0.038	14.145	0.044	0.044	0.000	0.000	0.000	0.000
43	A	44	TYR	0	-0.020	-0.001	10.429	0.009	0.009	0.000	0.000	0.000	0.000
44	A	45	HIS	0	0.003	0.003	7.610	0.124	0.124	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.007	0.001	12.030	0.034	0.034	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.027	0.034	16.214	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.052	-0.037	18.874	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.860	0.917	20.121	-0.061	-0.061	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.942	0.977	21.817	-0.072	-0.072	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.076	0.042	19.498	0.009	0.009	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.008	0.015	15.405	0.024	0.024	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.027	-0.009	18.406	0.027	0.027	0.000	0.000	0.000	0.000
53	A	54	GLN	0	-0.004	-0.019	20.988	0.016	0.016	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.003	0.023	15.514	0.010	0.010	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.003	-0.002	16.814	0.033	0.033	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.006	-0.011	17.960	0.008	0.008	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.006	0.003	18.643	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.735	0.849	11.953	-0.597	-0.597	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.022	-0.009	16.783	0.010	0.010	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.010	-0.011	19.990	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.054	0.045	19.407	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.016	-0.021	17.561	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.019	0.015	20.370	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	65	CYS	0	-0.037	-0.014	23.774	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.013	0.010	22.236	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.048	-0.046	23.928	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.002	-0.002	25.598	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.837	-0.923	27.705	0.111	0.111	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.985	1.000	24.953	-0.160	-0.160	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.774	-0.842	29.095	0.090	0.090	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.029	-0.013	31.355	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.821	-0.893	31.392	0.097	0.097	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.802	0.872	31.833	-0.100	-0.100	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.801	0.872	33.941	-0.095	-0.095	0.000	0.000	0.000	0.000
75	A	76	GLN	0	0.044	0.022	36.987	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.004	0.013	36.953	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.902	0.960	38.487	-0.069	-0.069	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.005	-0.014	41.093	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.888	-0.919	44.464	0.041	0.041	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.052	-0.021	42.075	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.045	-0.027	43.859	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	HIS	0	-0.025	-0.017	43.940	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.020	0.003	40.683	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.014	-0.022	42.683	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.019	-0.007	41.811	0.004	0.004	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.738	-0.839	40.640	0.058	0.058	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.847	-0.887	39.634	0.066	0.066	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.007	-0.004	37.312	0.007	0.007	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.013	0.010	36.004	0.007	0.007	0.000	0.000	0.000	0.000
90	A	91	HIS	0	0.077	0.026	35.248	0.009	0.009	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.063	-0.004	32.055	0.006	0.006	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.003	0.014	31.161	0.009	0.009	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.021	0.012	30.258	0.010	0.010	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.046	-0.038	30.061	0.006	0.006	0.000	0.000	0.000	0.000
95	A	96	GLN	0	0.034	0.028	27.223	0.017	0.017	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.031	-0.023	25.871	0.016	0.016	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.056	-0.028	25.300	0.013	0.013	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.010	0.014	24.862	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.067	-0.027	20.176	0.022	0.022	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.955	0.981	13.875	-0.370	-0.370	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.023	-0.005	18.130	0.030	0.030	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.793	0.877	13.492	-0.388	-0.388	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.019	-0.025	15.973	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.002	0.017	18.269	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.039	-0.036	21.167	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.729	-0.840	18.631	0.249	0.249	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.077	0.034	21.622	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.034	-0.027	25.025	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.010	0.001	20.590	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.014	0.008	23.005	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	112	MET	0	0.017	0.015	24.238	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.837	0.918	26.180	-0.103	-0.103	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.024	-0.014	21.560	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.009	0.004	26.129	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.047	0.018	28.632	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.012	0.006	27.233	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.033	-0.018	27.874	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.015	0.000	29.742	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.014	-0.018	33.043	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.022	0.014	29.722	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.020	0.019	32.145	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.009	0.008	27.614	0.006	0.006	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.003	-0.012	30.006	0.007	0.007	0.000	0.000	0.000	0.000
124	A	125	HIS	0	-0.057	-0.045	25.155	0.004	0.004	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.037	0.034	24.121	0.005	0.005	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.975	0.987	27.235	-0.078	-0.078	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.802	0.883	29.357	-0.102	-0.102	0.000	0.000	0.000	0.000
128	A	129	TYR	0	0.038	0.013	20.025	0.003	0.003	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.002	-0.013	24.078	0.008	0.008	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.823	-0.869	27.065	0.101	0.101	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.821	-0.906	27.624	0.113	0.113	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.047	-0.002	22.366	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	TYR	0	0.003	-0.029	21.022	0.010	0.010	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.029	0.021	27.589	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.888	0.947	30.100	-0.104	-0.104	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.081	0.050	28.058	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	138	PHE	0	-0.003	-0.010	27.579	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.810	0.867	32.617	-0.099	-0.099	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.763	0.858	32.487	-0.103	-0.103	0.000	0.000	0.000	0.000
140	A	141	TYR	0	-0.019	-0.040	33.785	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.010	-0.013	35.829	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.036	-0.007	38.141	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.062	0.036	37.601	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.019	-0.017	38.309	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.087	-0.043	41.272	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.899	-0.965	43.327	0.058	0.058	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.024	0.001	43.617	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.048	-0.024	45.564	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	PRO	0	0.008	0.005	47.467	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.934	0.966	49.724	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.046	0.035	48.016	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.046	0.023	50.344	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.015	0.001	46.671	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.006	0.001	45.600	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.724	-0.829	46.242	0.043	0.043	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.015	0.022	43.269	0.002	0.002	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.006	-0.005	39.682	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	TRP	0	0.012	0.007	41.520	0.005	0.005	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.796	0.874	42.628	-0.044	-0.044	0.000	0.000	0.000	0.000
160	A	161	VAL	0	0.014	0.002	37.739	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	HIS	0	-0.082	-0.056	37.085	0.008	0.008	0.000	0.000	0.000	0.000
162	A	163	PHE	0	-0.009	0.001	38.777	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.001	0.018	38.351	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.002	0.001	32.036	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.011	0.002	34.704	0.004	0.004	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.021	0.015	36.442	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.040	0.018	33.470	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.002	-0.011	31.736	0.004	0.004	0.000	0.000	0.000	0.000
169	A	170	PHE	0	-0.015	-0.013	32.290	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.006	-0.018	34.200	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	MET	0	-0.010	-0.001	29.264	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.009	0.019	29.520	0.004	0.004	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.043	0.022	30.602	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.012	0.003	29.310	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.889	0.931	25.534	-0.097	-0.097	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.027	0.025	32.280	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.014	0.011	35.584	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.868	0.924	30.142	-0.073	-0.073	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.016	0.018	35.903	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	181	MET	0	-0.006	0.005	37.505	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.020	0.014	39.176	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.911	-0.969	38.332	0.038	0.038	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.066	-0.047	40.790	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.940	-0.972	43.270	0.033	0.033	0.000	0.000	0.000	0.000
185	A	186	PHE	0	-0.083	-0.050	44.277	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.014	0.024	43.595	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.022	-0.015	41.414	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	ASN	0	0.042	0.030	33.830	0.007	0.007	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.027	0.007	37.079	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.009	-0.004	32.515	0.004	0.004	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.020	-0.025	29.080	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.866	-0.934	30.967	0.086	0.086	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.047	0.027	32.488	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.008	0.003	34.533	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	MET	0	-0.020	-0.006	29.358	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	HIS	0	-0.019	-0.027	34.746	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.007	-0.005	37.391	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	199	MET	0	-0.042	-0.005	34.428	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.017	0.015	37.818	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.037	0.018	40.267	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.009	0.009	42.178	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	203	PHE	0	-0.001	-0.020	36.877	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.026	0.017	42.673	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.013	-0.006	44.568	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.004	-0.002	46.191	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	MET	0	-0.053	-0.038	42.698	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.799	0.851	46.129	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.005	0.023	49.409	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.896	-0.938	51.614	0.034	0.034	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.075	-0.061	52.803	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.038	0.016	52.799	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.111	-0.064	50.918	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.948	-0.956	55.407	0.030	0.030	0.000	0.000	0.000	0.000

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