FMO DATABASE

FMODB ID: V5741

Calculation Name: 2POZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2POZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q981H6

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	382
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6376964.64256
FMO2-HF: Nuclear repulsion	6229631.083696
FMO2-HF: Total energy	-147333.558864
FMO2-MP2: Total energy	-147759.875106

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:3:LEU)

Summations of interaction energy for fragment #1(A:3: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.
-9.49	-5.369	18.567	-7.256	-15.431	-0.023

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / 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	5	ILE	0	-0.010	0.001	3.791	-1.002	0.722	-0.022	-0.782	-0.921	0.001
4	A	6	THR	0	-0.029	-0.029	5.734	0.186	0.186	0.000	0.000	0.000	0.000
5	A	7	GLY	0	0.010	0.004	8.310	0.128	0.128	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.044	-0.002	10.023	-0.052	-0.052	0.000	0.000	0.000	0.000
7	A	9	ASN	0	0.044	0.037	12.572	0.039	0.039	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.006	0.013	15.360	0.000	0.000	0.000	0.000	0.000	0.000
9	A	11	TYR	0	0.003	0.005	15.293	0.011	0.011	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.015	0.001	20.538	0.003	0.003	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.002	-0.010	21.746	0.003	0.003	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.944	0.989	25.519	0.062	0.062	0.000	0.000	0.000	0.000
13	A	15	SER	0	-0.013	-0.005	27.178	0.000	0.000	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.053	0.041	29.310	0.001	0.001	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.768	0.841	32.888	0.045	0.045	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.032	-0.002	28.417	0.001	0.001	0.000	0.000	0.000	0.000
17	A	19	HIS	1	0.805	0.905	27.837	0.063	0.063	0.000	0.000	0.000	0.000
18	A	20	PRO	0	0.024	0.005	23.660	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.003	0.016	20.821	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.022	-0.013	17.600	0.000	0.000	0.000	0.000	0.000	0.000
21	A	23	VAL	0	-0.011	0.002	13.283	0.000	0.000	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.870	-0.951	10.926	-0.273	-0.273	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.028	-0.013	6.938	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	26	SER	0	0.026	0.003	7.130	0.000	0.000	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.009	-0.040	2.430	-2.391	-0.515	0.978	-0.836	-2.018	-0.003
26	A	28	ASP	-1	-0.874	-0.958	2.890	-4.656	-1.418	0.440	-1.800	-1.878	-0.016
27	A	29	GLU	-1	-0.909	-0.939	2.127	2.028	-1.683	8.420	-1.605	-3.104	-0.006
28	A	30	GLY	0	-0.049	-0.021	3.831	0.099	0.157	0.000	0.052	-0.110	0.000
29	A	31	ILE	0	-0.021	0.000	2.050	-0.383	-0.170	2.133	-0.478	-1.868	-0.002
30	A	32	THR	0	0.004	0.012	4.344	-0.253	-0.138	-0.001	-0.022	-0.092	0.000
31	A	33	GLY	0	-0.005	0.010	6.891	0.079	0.079	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.028	-0.013	8.441	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.023	0.008	12.227	0.015	0.015	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.775	-0.863	14.847	-0.099	-0.099	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.010	0.014	18.611	0.005	0.005	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.038	-0.002	21.081	0.002	0.002	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.092	-0.046	24.172	0.006	0.006	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.032	0.015	25.883	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	TYR	0	-0.018	-0.024	27.412	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.034	0.022	30.951	0.000	0.000	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.021	-0.025	32.936	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.060	0.017	30.453	0.001	0.001	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.032	0.025	27.284	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.044	0.004	26.181	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.013	0.009	26.708	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.023	0.008	23.653	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.018	0.012	22.090	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.024	-0.005	21.938	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	51	MET	0	-0.007	0.012	22.049	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.027	0.014	16.780	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.914	0.959	17.725	0.087	0.087	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.896	-0.949	18.708	-0.095	-0.095	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.052	-0.028	17.082	0.000	0.000	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.007	-0.031	14.297	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.894	-0.951	14.477	-0.141	-0.141	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.891	0.967	16.926	0.087	0.087	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.080	-0.053	14.598	0.010	0.010	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.050	0.019	10.402	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	61	ILE	0	0.056	0.037	9.516	-0.097	-0.097	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.052	-0.024	8.573	0.087	0.087	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.900	0.943	7.887	0.257	0.257	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.804	-0.870	3.622	-2.637	-1.884	0.010	-0.300	-0.462	-0.001
63	A	65	PRO	0	0.002	-0.007	2.448	-0.838	0.232	1.288	-0.481	-1.877	0.002
64	A	66	SER	0	-0.039	-0.030	4.242	0.209	0.453	-0.001	-0.022	-0.220	0.000
65	A	67	ARG	1	0.876	0.929	5.768	0.312	0.312	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.043	0.010	8.375	0.011	0.011	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.826	-0.901	10.660	-0.055	-0.055	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.847	-0.910	11.341	-0.090	-0.090	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.010	0.003	8.964	0.013	0.013	0.000	0.000	0.000	0.000
70	A	72	TRP	0	-0.017	-0.012	12.740	0.013	0.013	0.000	0.000	0.000	0.000
71	A	73	SER	0	0.018	0.001	15.597	0.010	0.010	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.061	-0.026	15.281	0.009	0.009	0.000	0.000	0.000	0.000
73	A	75	MET	0	-0.027	-0.005	14.073	0.004	0.004	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.028	-0.008	18.177	0.009	0.009	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.913	-0.978	20.617	-0.038	-0.038	0.000	0.000	0.000	0.000
76	A	78	HIS	0	-0.077	-0.042	19.376	0.007	0.007	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.022	-0.007	21.425	0.002	0.002	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.035	-0.007	22.994	0.003	0.003	0.000	0.000	0.000	0.000
79	A	81	TRP	0	0.014	-0.021	26.313	0.004	0.004	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.024	0.035	23.182	0.001	0.001	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.956	0.982	25.283	0.034	0.034	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.048	-0.020	27.868	0.002	0.002	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.026	0.024	27.347	0.001	0.001	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.001	-0.013	28.398	0.001	0.001	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.043	0.008	26.707	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	88	ILE	0	0.015	0.008	25.547	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	89	ILE	0	0.028	0.011	22.422	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.011	-0.002	21.907	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.027	0.058	21.183	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	92	GLY	0	-0.006	-0.003	19.931	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.012	-0.020	17.230	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.067	-0.045	16.372	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.007	0.014	16.165	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.024	0.001	12.145	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.768	-0.887	11.740	-0.103	-0.103	0.000	0.000	0.000	0.000
96	A	98	GLN	0	0.027	0.011	11.857	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.023	0.022	9.938	0.003	0.003	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.028	-0.014	7.367	0.003	0.003	0.000	0.000	0.000	0.000
99	A	101	TRP	0	-0.003	-0.014	7.101	0.059	0.059	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.792	-0.882	9.022	-0.173	-0.173	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.019	0.012	2.925	-0.553	-0.051	0.391	-0.125	-0.768	0.001
102	A	104	LYS	1	0.870	0.950	4.829	0.039	0.164	-0.001	-0.006	-0.118	0.000
103	A	105	GLY	0	0.030	0.010	6.068	-0.044	-0.044	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.866	0.921	6.050	0.269	0.269	0.000	0.000	0.000	0.000
105	A	107	CYS	0	-0.095	-0.038	2.666	0.358	-1.772	4.933	-0.848	-1.955	0.001
106	A	108	LEU	0	-0.056	-0.032	5.174	-0.053	-0.009	-0.001	-0.003	-0.040	0.000
107	A	109	GLY	0	0.007	0.026	8.604	0.022	0.022	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.037	-0.018	10.569	0.020	0.020	0.000	0.000	0.000	0.000
109	A	111	PRO	0	0.021	0.026	12.018	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.031	0.009	11.517	0.006	0.006	0.000	0.000	0.000	0.000
111	A	113	TYR	0	-0.048	-0.035	13.767	0.007	0.007	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.881	-0.954	15.516	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.058	-0.023	10.230	0.007	0.007	0.000	0.000	0.000	0.000
114	A	116	PHE	0	-0.078	-0.048	14.381	0.006	0.006	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.019	-0.007	17.503	0.004	0.004	0.000	0.000	0.000	0.000
116	A	118	GLY	0	0.023	0.035	19.121	0.004	0.004	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.859	0.945	20.799	0.048	0.048	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.025	-0.001	23.059	0.004	0.004	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.801	0.882	25.967	0.040	0.040	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.848	-0.930	25.767	-0.043	-0.043	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.955	0.988	26.943	0.031	0.031	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.032	-0.011	27.163	0.003	0.003	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.838	0.916	29.766	0.029	0.029	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.015	-0.022	31.103	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	127	TYR	0	0.025	0.020	32.865	0.002	0.002	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.002	-0.002	34.193	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	129	ASN	0	0.037	0.009	34.413	0.004	0.004	0.000	0.000	0.000	0.000
128	A	130	GLY	0	-0.032	-0.036	36.045	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	131	TRP	0	-0.046	-0.018	37.098	0.000	0.000	0.000	0.000	0.000	0.000
130	A	132	TYR	0	0.003	0.001	38.515	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	GLY	0	-0.052	-0.022	40.894	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.006	-0.005	41.544	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.020	-0.001	45.065	0.001	0.001	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.871	-0.938	47.190	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	137	THR	0	0.010	0.006	49.950	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	PRO	0	0.011	-0.019	51.536	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.890	-0.950	52.017	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.830	-0.910	49.636	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	141	PHE	0	-0.012	-0.022	44.928	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.009	0.005	47.927	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.821	0.895	49.565	0.024	0.024	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.038	-0.009	44.614	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	VAL	0	0.017	0.012	44.268	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.809	-0.900	44.573	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	147	ARG	1	0.872	0.925	36.600	0.038	0.038	0.000	0.000	0.000	0.000
146	A	148	PRO	0	-0.001	0.004	39.544	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.061	0.022	40.557	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.890	0.957	43.169	0.026	0.026	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.885	-0.944	36.874	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	152	GLY	0	0.001	0.004	38.533	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	TYR	0	-0.045	-0.007	34.133	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.047	0.020	38.924	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.044	-0.026	38.082	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	LEU	0	0.000	0.001	38.814	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.832	0.910	34.273	0.040	0.040	0.000	0.000	0.000	0.000
156	A	158	PHE	0	0.008	-0.020	39.404	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	TYR	0	0.053	0.045	40.536	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	PRO	0	-0.018	-0.010	42.386	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.012	-0.006	45.118	0.001	0.001	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.011	0.020	44.446	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	GLN	0	0.019	-0.012	46.231	0.002	0.002	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.927	0.974	47.991	0.026	0.026	0.000	0.000	0.000	0.000
163	A	165	VAL	0	-0.011	-0.001	48.496	0.001	0.001	0.000	0.000	0.000	0.000
164	A	166	GLY	0	-0.005	-0.001	49.123	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.025	-0.024	48.531	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.004	-0.001	44.359	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.010	0.014	44.417	0.001	0.001	0.000	0.000	0.000	0.000
168	A	170	GLN	0	-0.028	-0.012	43.191	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	HIS	0	0.061	0.017	38.507	0.001	0.001	0.000	0.000	0.000	0.000
170	A	172	VAL	0	0.013	0.019	43.556	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	THR	0	0.017	0.014	45.330	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.917	0.937	47.106	0.023	0.023	0.000	0.000	0.000	0.000
173	A	175	ARG	1	0.946	0.993	43.868	0.025	0.025	0.000	0.000	0.000	0.000
174	A	176	SER	0	0.003	-0.005	48.278	0.001	0.001	0.000	0.000	0.000	0.000
175	A	177	MET	0	-0.015	0.028	50.044	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	SER	0	0.040	0.035	53.143	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.077	0.024	56.121	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.915	-0.969	58.044	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.011	0.011	52.965	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.002	-0.009	53.208	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.837	-0.901	54.078	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.015	-0.010	52.269	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.037	0.014	50.023	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	TYR	0	0.011	-0.004	50.861	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.832	0.889	52.986	0.017	0.017	0.000	0.000	0.000	0.000
186	A	188	ARG	1	0.747	0.872	48.635	0.024	0.024	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.010	0.009	47.715	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.838	0.916	49.653	0.017	0.017	0.000	0.000	0.000	0.000
189	A	191	ALA	0	-0.002	0.009	51.644	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	VAL	0	-0.007	0.002	45.711	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.788	0.874	46.970	0.021	0.021	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.869	-0.942	50.276	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.051	-0.019	50.104	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.050	-0.022	46.749	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	GLY	0	0.030	0.029	48.663	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	PRO	0	-0.035	-0.040	49.550	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.942	-0.968	47.416	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.033	0.019	43.183	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.777	-0.874	39.951	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.022	0.010	42.273	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	MET	0	-0.040	-0.020	37.520	0.001	0.001	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.033	0.011	41.169	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.830	-0.908	37.879	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.017	-0.032	40.483	0.001	0.001	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.007	0.007	37.761	0.000	0.000	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.033	-0.023	39.766	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	GLY	0	-0.035	0.004	41.597	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.032	-0.039	45.076	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	THR	0	-0.031	-0.018	47.554	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	212	THR	0	0.042	0.001	49.059	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.829	-0.891	50.080	-0.017	-0.017	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.850	-0.945	52.451	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.012	0.006	46.619	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	ILE	0	0.011	0.006	49.849	0.000	0.000	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.833	0.920	51.363	0.016	0.016	0.000	0.000	0.000	0.000
216	A	218	PHE	0	-0.005	-0.012	47.812	0.000	0.000	0.000	0.000	0.000	0.000
217	A	219	CYS	0	-0.004	-0.013	47.679	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.851	0.917	50.046	0.015	0.015	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.898	0.979	53.270	0.017	0.017	0.000	0.000	0.000	0.000
220	A	222	ILE	0	0.010	-0.004	47.558	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.033	0.037	50.595	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.946	-0.977	51.649	-0.016	-0.016	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.102	-0.054	50.734	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	ASP	-1	-0.936	-0.951	48.620	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	227	ILE	0	-0.024	-0.002	44.424	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	228	CYS	0	-0.015	0.003	40.778	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	PHE	0	-0.006	-0.032	36.158	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	VAL	0	0.004	0.009	41.923	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	231	GLU	-1	-0.767	-0.882	35.142	-0.037	-0.037	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.810	-0.908	35.630	-0.036	-0.036	0.000	0.000	0.000	0.000
231	A	233	PRO	0	0.005	0.002	39.333	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	CYS	0	0.009	0.009	41.813	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.836	-0.921	39.987	-0.030	-0.030	0.000	0.000	0.000	0.000
234	A	236	PRO	0	0.021	0.008	35.751	0.001	0.001	0.000	0.000	0.000	0.000
235	A	237	PHE	0	-0.083	-0.042	37.518	0.000	0.000	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.916	-0.945	39.140	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	239	ASN	0	0.055	0.000	37.204	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.000	0.009	41.313	0.001	0.001	0.000	0.000	0.000	0.000
239	A	241	ALA	0	-0.010	-0.020	44.870	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	LEU	0	0.029	0.011	38.969	0.000	0.000	0.000	0.000	0.000	0.000
241	A	243	LYS	1	0.923	0.971	43.348	0.017	0.017	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.038	0.035	44.929	0.001	0.001	0.000	0.000	0.000	0.000
243	A	245	ILE	0	-0.011	-0.021	45.330	0.001	0.001	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.072	-0.054	44.091	0.000	0.000	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.957	-0.975	46.124	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	248	GLN	0	-0.050	-0.020	49.391	0.001	0.001	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.033	-0.016	45.695	0.000	0.000	0.000	0.000	0.000	0.000
248	A	250	PRO	0	0.010	0.004	49.287	0.000	0.000	0.000	0.000	0.000	0.000
249	A	251	LEU	0	0.004	0.007	45.754	0.000	0.000	0.000	0.000	0.000	0.000
250	A	252	PRO	0	0.031	0.021	41.991	0.000	0.000	0.000	0.000	0.000	0.000
251	A	253	ILE	0	0.027	0.018	39.668	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	ALA	0	-0.020	-0.001	35.830	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	VAL	0	0.069	0.022	34.749	0.000	0.000	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.018	-0.002	31.433	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.770	-0.839	30.023	-0.047	-0.047	0.000	0.000	0.000	0.000
256	A	258	ARG	1	0.760	0.864	29.974	0.035	0.035	0.000	0.000	0.000	0.000
257	A	259	VAL	0	-0.030	0.009	30.199	0.002	0.002	0.000	0.000	0.000	0.000
258	A	260	TYR	0	0.041	0.003	26.150	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	261	THR	0	0.006	0.006	23.615	0.004	0.004	0.000	0.000	0.000	0.000
260	A	262	ARG	1	0.888	0.903	21.946	0.047	0.047	0.000	0.000	0.000	0.000
261	A	263	PHE	0	-0.053	-0.023	24.778	0.004	0.004	0.000	0.000	0.000	0.000
262	A	264	GLY	0	-0.029	-0.010	28.588	0.003	0.003	0.000	0.000	0.000	0.000
263	A	265	PHE	0	0.064	-0.001	27.588	0.002	0.002	0.000	0.000	0.000	0.000
264	A	266	ARG	1	0.917	0.986	30.967	0.022	0.022	0.000	0.000	0.000	0.000
265	A	267	LYS	1	0.904	0.958	32.504	0.033	0.033	0.000	0.000	0.000	0.000
266	A	268	ILE	0	0.041	0.025	33.977	0.001	0.001	0.000	0.000	0.000	0.000
267	A	269	PHE	0	-0.019	-0.025	29.954	0.001	0.001	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.910	-0.963	35.708	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	271	LEU	0	-0.050	-0.005	38.468	0.001	0.001	0.000	0.000	0.000	0.000
270	A	272	GLN	0	-0.058	-0.033	39.379	0.001	0.001	0.000	0.000	0.000	0.000
271	A	273	ALA	0	0.010	0.012	40.361	0.001	0.001	0.000	0.000	0.000	0.000
272	A	274	CYS	0	-0.056	-0.013	37.349	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	275	GLY	0	0.059	0.031	38.630	0.001	0.001	0.000	0.000	0.000	0.000
274	A	276	ILE	0	-0.071	-0.041	34.039	0.000	0.000	0.000	0.000	0.000	0.000
275	A	277	ILE	0	0.000	0.013	29.191	0.000	0.000	0.000	0.000	0.000	0.000
276	A	278	GLN	0	-0.040	-0.065	30.264	0.000	0.000	0.000	0.000	0.000	0.000
277	A	279	PRO	0	-0.008	0.009	25.643	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.737	-0.859	24.010	-0.067	-0.067	0.000	0.000	0.000	0.000
279	A	281	ILE	0	-0.003	0.004	18.482	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	282	GLY	0	0.036	0.000	20.023	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	283	THR	0	-0.043	-0.030	21.424	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	284	ALA	0	-0.025	-0.012	23.395	0.002	0.002	0.000	0.000	0.000	0.000
283	A	285	GLY	0	0.049	0.005	20.762	0.004	0.004	0.000	0.000	0.000	0.000
284	A	286	GLY	0	0.054	0.037	17.194	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	287	LEU	0	-0.017	-0.006	14.225	0.008	0.008	0.000	0.000	0.000	0.000
286	A	288	MET	0	-0.012	0.009	15.522	0.009	0.009	0.000	0.000	0.000	0.000
287	A	289	GLU	-1	-0.776	-0.864	17.411	-0.045	-0.045	0.000	0.000	0.000	0.000
288	A	290	THR	0	0.038	-0.007	20.184	0.007	0.007	0.000	0.000	0.000	0.000
289	A	291	LYS	1	0.910	0.956	19.198	0.045	0.045	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.800	0.878	18.657	0.056	0.056	0.000	0.000	0.000	0.000
291	A	293	ILE	0	-0.020	0.001	23.229	0.004	0.004	0.000	0.000	0.000	0.000
292	A	294	CYS	0	-0.048	-0.018	24.887	0.002	0.002	0.000	0.000	0.000	0.000
293	A	295	ALA	0	0.038	0.023	25.239	0.002	0.002	0.000	0.000	0.000	0.000
294	A	296	MET	0	-0.050	-0.033	27.129	0.002	0.002	0.000	0.000	0.000	0.000
295	A	297	ALA	0	0.035	0.014	29.356	0.002	0.002	0.000	0.000	0.000	0.000
296	A	298	GLU	-1	-0.805	-0.838	29.548	-0.023	-0.023	0.000	0.000	0.000	0.000
297	A	299	ALA	0	-0.078	-0.020	32.154	0.002	0.002	0.000	0.000	0.000	0.000
298	A	300	TYR	0	-0.048	-0.037	33.760	0.002	0.002	0.000	0.000	0.000	0.000
299	A	301	ASN	0	-0.032	-0.007	35.987	0.000	0.000	0.000	0.000	0.000	0.000
300	A	302	MET	0	-0.054	-0.003	33.923	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	303	ARG	1	0.955	0.985	32.788	0.025	0.025	0.000	0.000	0.000	0.000
302	A	304	VAL	0	0.001	-0.029	27.455	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	305	ALA	0	0.002	0.011	30.555	0.000	0.000	0.000	0.000	0.000	0.000
304	A	306	PRO	0	-0.032	-0.016	25.611	0.000	0.000	0.000	0.000	0.000	0.000
305	A	307	HIS	1	0.827	0.932	27.754	0.051	0.051	0.000	0.000	0.000	0.000
306	A	308	VAL	0	-0.008	-0.012	24.524	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	309	CYS	0	-0.050	-0.025	26.621	0.003	0.003	0.000	0.000	0.000	0.000
308	A	310	GLY	0	0.028	0.001	24.877	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	311	SER	0	-0.086	-0.071	21.670	0.001	0.001	0.000	0.000	0.000	0.000
310	A	312	SER	0	0.018	-0.034	22.394	0.003	0.003	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.004	0.021	15.509	0.000	0.000	0.000	0.000	0.000	0.000
312	A	314	ILE	0	0.033	0.017	19.210	0.001	0.001	0.000	0.000	0.000	0.000
313	A	315	GLU	-1	-0.882	-0.942	20.618	-0.062	-0.062	0.000	0.000	0.000	0.000
314	A	316	THR	0	0.026	-0.007	18.232	0.005	0.005	0.000	0.000	0.000	0.000
315	A	317	ALA	0	-0.014	-0.009	16.955	0.002	0.002	0.000	0.000	0.000	0.000
316	A	318	THR	0	-0.022	-0.030	18.121	0.005	0.005	0.000	0.000	0.000	0.000
317	A	319	LEU	0	-0.017	-0.003	21.151	0.005	0.005	0.000	0.000	0.000	0.000
318	A	320	GLN	0	0.012	0.010	15.731	0.008	0.008	0.000	0.000	0.000	0.000
319	A	321	LEU	0	-0.012	0.003	18.906	0.004	0.004	0.000	0.000	0.000	0.000
320	A	322	GLU	-1	-0.793	-0.885	20.875	-0.048	-0.048	0.000	0.000	0.000	0.000
321	A	323	ALA	0	0.050	0.034	21.329	0.004	0.004	0.000	0.000	0.000	0.000
322	A	324	ASN	0	-0.027	-0.021	20.650	0.004	0.004	0.000	0.000	0.000	0.000
323	A	325	ILE	0	-0.021	0.005	22.751	0.003	0.003	0.000	0.000	0.000	0.000
324	A	326	THR	0	-0.004	-0.085	25.205	0.000	0.000	0.000	0.000	0.000	0.000
325	A	327	ASN	0	-0.028	0.003	28.569	0.000	0.000	0.000	0.000	0.000	0.000
326	A	328	PHE	0	-0.013	-0.008	27.815	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	329	MET	0	-0.066	-0.028	29.767	0.002	0.002	0.000	0.000	0.000	0.000
328	A	330	ILE	0	-0.047	-0.028	31.696	0.001	0.001	0.000	0.000	0.000	0.000
329	A	331	HIS	1	0.895	0.924	25.383	0.054	0.054	0.000	0.000	0.000	0.000
330	A	332	GLU	-1	-0.749	-0.875	29.262	-0.043	-0.043	0.000	0.000	0.000	0.000
331	A	333	HIS	0	-0.039	-0.025	28.890	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	334	TYR	0	0.023	0.009	30.753	0.004	0.004	0.000	0.000	0.000	0.000
333	A	335	PRO	0	-0.014	0.002	32.502	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	336	ALA	0	-0.001	-0.013	33.743	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	337	PHE	0	0.012	-0.005	31.345	0.001	0.001	0.000	0.000	0.000	0.000
336	A	338	LYS	1	0.884	0.954	26.572	0.067	0.067	0.000	0.000	0.000	0.000
337	A	339	ALA	0	-0.040	-0.010	31.953	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	340	ASP	-1	-0.782	-0.829	33.648	-0.047	-0.047	0.000	0.000	0.000	0.000
339	A	341	ASP	-1	-0.871	-0.937	34.468	-0.045	-0.045	0.000	0.000	0.000	0.000
340	A	342	GLY	0	-0.079	-0.059	32.797	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	343	TYR	0	-0.033	-0.020	26.695	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	344	VAL	0	-0.027	-0.027	24.482	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	345	GLU	-1	-0.767	-0.851	23.809	-0.086	-0.086	0.000	0.000	0.000	0.000
344	A	346	VAL	0	0.009	-0.012	20.002	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	347	LEU	0	-0.057	-0.024	17.831	-0.013	-0.013	0.000	0.000	0.000	0.000
346	A	348	GLU	-1	-0.908	-0.970	19.370	-0.105	-0.105	0.000	0.000	0.000	0.000
347	A	349	ASN	0	-0.054	-0.038	17.929	0.005	0.005	0.000	0.000	0.000	0.000
348	A	350	PRO	0	-0.019	0.015	21.441	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	351	PRO	0	0.013	0.016	22.465	0.004	0.004	0.000	0.000	0.000	0.000
350	A	352	SER	0	0.015	-0.011	24.682	0.002	0.002	0.000	0.000	0.000	0.000
351	A	353	ILE	0	-0.031	-0.010	28.332	0.001	0.001	0.000	0.000	0.000	0.000
352	A	354	SER	0	-0.019	-0.015	30.969	0.001	0.001	0.000	0.000	0.000	0.000
353	A	355	SER	0	-0.007	-0.016	33.718	0.001	0.001	0.000	0.000	0.000	0.000
354	A	356	GLY	0	0.029	0.023	34.603	0.001	0.001	0.000	0.000	0.000	0.000
355	A	357	TYR	0	-0.037	-0.021	32.071	0.001	0.001	0.000	0.000	0.000	0.000
356	A	358	PHE	0	0.026	0.017	26.635	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	359	GLU	-1	-0.894	-0.954	26.246	-0.043	-0.043	0.000	0.000	0.000	0.000
358	A	360	MET	0	-0.071	-0.018	22.389	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	361	PRO	0	0.003	0.017	18.894	0.000	0.000	0.000	0.000	0.000	0.000
360	A	362	ASN	0	0.062	-0.002	18.941	0.002	0.002	0.000	0.000	0.000	0.000
361	A	363	GLY	0	-0.043	0.001	15.765	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	364	PRO	0	0.024	-0.002	10.354	0.006	0.006	0.000	0.000	0.000	0.000
363	A	365	GLY	0	0.011	0.010	10.516	-0.010	-0.010	0.000	0.000	0.000	0.000
364	A	366	LEU	0	-0.042	-0.054	11.159	0.016	0.016	0.000	0.000	0.000	0.000
365	A	367	GLY	0	-0.031	-0.002	13.483	0.010	0.010	0.000	0.000	0.000	0.000
366	A	368	ALA	0	0.001	0.001	14.523	0.008	0.008	0.000	0.000	0.000	0.000
367	A	369	VAL	0	-0.024	-0.002	14.206	-0.021	-0.021	0.000	0.000	0.000	0.000
368	A	370	LEU	0	0.032	0.010	13.669	0.015	0.015	0.000	0.000	0.000	0.000
369	A	371	ILE	0	0.006	0.045	16.638	-0.008	-0.008	0.000	0.000	0.000	0.000
370	A	372	LYS	1	0.932	0.949	14.622	0.210	0.210	0.000	0.000	0.000	0.000
371	A	373	ARG	1	0.972	0.980	18.547	0.088	0.088	0.000	0.000	0.000	0.000
372	A	374	ASN	0	-0.019	-0.024	21.934	0.009	0.009	0.000	0.000	0.000	0.000
373	A	375	ILE	0	0.016	0.005	16.869	0.006	0.006	0.000	0.000	0.000	0.000
374	A	376	GLU	-1	-0.928	-0.953	19.092	-0.150	-0.150	0.000	0.000	0.000	0.000
375	A	377	PRO	0	-0.050	-0.025	21.304	0.003	0.003	0.000	0.000	0.000	0.000
376	A	378	TYR	0	-0.030	-0.025	23.303	0.009	0.009	0.000	0.000	0.000	0.000
377	A	379	LEU	0	-0.035	0.005	18.416	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	380	TRP	0	-0.046	-0.036	21.300	0.009	0.009	0.000	0.000	0.000	0.000
379	A	381	ALA	0	-0.027	-0.026	20.585	0.008	0.008	0.000	0.000	0.000	0.000
380	A	382	SER	0	0.016	0.014	17.121	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	383	CYS	0	-0.053	-0.012	14.718	0.019	0.019	0.000	0.000	0.000	0.000
382	A	384	THR	0	0.028	0.015	13.125	-0.033	-0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)