FMO DATABASE

FMODB ID: QKL9Y

Calculation Name: 1D2M-A-Xray547

Preferred Name:

Target Type:

Ligand Name: octyl beta-d-glucopyranoside | sulfate ion

Ligand 3-letter code: BOG | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1D2M

Chain ID: A

ChEMBL ID:

UniProt ID: Q56243

Base Structure: X-ray

Registration Date: 2025-09-02

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	559
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-11896289.282192
FMO2-HF: Nuclear repulsion	11675157.297525
FMO2-HF: Total energy	-221131.984667
FMO2-MP2: Total energy	-221788.823155

3D Structure Molmil

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:THR)

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

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.
-103.168	-95.994	1.028	-3.692	-4.51	-0.034

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.821 / q_NPA : 0.899

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	ARG	1	0.908	0.951	2.889	39.287	42.098	0.244	-1.384	-1.671	-0.011
51	A	52	ALA	0	-0.043	-0.019	4.871	-5.311	-5.198	-0.001	-0.003	-0.109	0.000
53	A	54	GLY	0	-0.038	-0.008	3.017	-0.086	0.226	0.073	-0.153	-0.232	-0.001
54	A	55	ARG	1	0.759	0.871	2.900	8.239	10.438	0.132	-1.375	-0.956	-0.014
130	A	131	ARG	1	0.880	0.908	4.090	41.519	41.727	0.000	-0.020	-0.187	0.000
131	A	132	ASP	-1	-0.872	-0.885	2.264	-61.654	-60.378	0.570	-0.665	-1.182	-0.007
132	A	133	VAL	0	0.029	0.012	3.860	7.667	7.922	0.010	-0.092	-0.173	-0.001
4	A	5	TYR	0	-0.011	-0.012	5.496	3.237	3.237	0.000	0.000	0.000	0.000
5	A	6	ARG	1	0.766	0.854	8.728	27.558	27.558	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.084	0.054	11.940	1.520	1.520	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.011	0.013	14.808	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.020	-0.005	15.956	-0.575	-0.575	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.056	0.031	15.286	0.744	0.744	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.875	0.922	18.196	14.690	14.690	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.069	0.032	22.042	-0.204	-0.204	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.735	-0.866	23.731	-11.918	-11.918	0.000	0.000	0.000	0.000
13	A	14	GLN	0	0.015	0.018	18.572	-0.603	-0.603	0.000	0.000	0.000	0.000
14	A	15	PRO	0	-0.070	-0.053	17.811	-0.792	-0.792	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.878	0.952	18.674	11.798	11.798	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.025	0.023	19.599	0.140	0.140	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.026	-0.020	13.306	-0.877	-0.877	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.010	-0.009	14.915	0.562	0.562	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.066	0.036	16.557	0.480	0.480	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.003	-0.012	15.503	0.085	0.085	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.030	-0.022	11.460	-0.289	-0.289	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.844	-0.885	14.025	-15.122	-15.122	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.090	0.047	16.964	-0.166	-0.166	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.035	-0.024	13.552	0.043	0.043	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.841	0.914	9.153	24.687	24.687	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.890	-0.941	15.029	-15.210	-15.210	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.019	0.002	17.566	0.641	0.641	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.928	-0.967	18.693	-12.942	-12.942	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.828	0.898	18.425	13.341	13.341	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.028	-0.013	19.842	-0.244	-0.244	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.048	0.024	18.479	0.336	0.336	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.044	-0.031	20.940	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.006	0.001	18.331	0.070	0.070	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.020	0.000	21.810	0.120	0.120	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.039	0.010	23.781	0.079	0.079	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.032	0.021	24.738	0.103	0.103	0.000	0.000	0.000	0.000
37	A	38	THR	0	0.010	0.000	26.524	-0.529	-0.529	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.057	0.019	27.046	0.150	0.150	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.069	-0.032	24.125	-0.410	-0.410	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.037	0.018	21.440	-0.446	-0.446	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.914	0.947	19.489	12.309	12.309	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.020	-0.005	16.131	-0.684	-0.684	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.013	0.016	15.203	-1.470	-1.470	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.045	-0.048	14.317	-1.423	-1.423	0.000	0.000	0.000	0.000
45	A	46	MET	0	0.006	0.008	14.001	-1.120	-1.120	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.027	0.027	11.050	-2.016	-2.016	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.829	0.895	9.515	23.154	23.154	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.011	-0.004	9.818	-1.430	-1.430	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.019	0.011	6.717	-1.227	-1.227	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.822	-0.908	5.152	-39.215	-39.215	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.021	-0.004	7.246	1.286	1.286	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.008	0.013	5.429	-0.440	-0.440	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.019	-0.003	6.760	3.380	3.380	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.008	0.008	9.762	0.479	0.479	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.004	-0.004	13.178	0.734	0.734	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.020	-0.009	15.693	0.616	0.616	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.074	0.034	19.412	0.182	0.182	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.002	0.007	22.168	0.274	0.274	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.033	-0.031	25.171	0.493	0.493	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.916	0.958	24.769	9.964	9.964	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.070	-0.023	25.025	-0.111	-0.111	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.044	0.021	22.650	-0.383	-0.383	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.025	0.016	20.580	-0.661	-0.661	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.005	-0.004	19.903	-0.798	-0.798	0.000	0.000	0.000	0.000
68	A	69	GLN	0	-0.031	-0.014	20.955	-0.097	-0.097	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.029	0.012	17.531	-0.589	-0.589	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.004	-0.004	16.200	-1.202	-1.202	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.056	-0.019	16.639	-0.762	-0.762	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.831	-0.909	17.689	-16.604	-16.604	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.012	-0.026	12.429	-0.950	-0.950	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.921	0.970	12.784	16.664	16.664	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.907	-0.946	14.266	-17.923	-17.923	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.075	-0.032	12.789	-0.410	-0.410	0.000	0.000	0.000	0.000
77	A	78	PHE	0	-0.047	-0.024	7.578	-2.401	-2.401	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.049	0.032	10.569	-1.278	-1.278	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.837	-0.893	8.390	-28.583	-28.583	0.000	0.000	0.000	0.000
80	A	81	ASN	0	-0.067	-0.053	5.227	-1.268	-1.268	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.015	0.021	7.442	3.858	3.858	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.017	-0.012	9.369	-1.501	-1.501	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.787	-0.848	12.001	-20.589	-20.589	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.029	-0.029	14.476	0.318	0.318	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.009	0.016	17.679	0.684	0.684	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.019	-0.007	19.317	0.575	0.575	0.000	0.000	0.000	0.000
87	A	88	SER	0	0.023	0.006	22.794	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	89	TYR	0	0.080	0.028	25.871	0.260	0.260	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.024	-0.019	27.018	0.257	0.257	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.839	-0.914	25.894	-11.889	-11.889	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.073	-0.068	26.824	0.289	0.289	0.000	0.000	0.000	0.000
92	A	93	TYR	0	-0.003	0.020	31.083	0.078	0.078	0.000	0.000	0.000	0.000
93	A	94	GLN	0	0.009	0.005	34.107	-0.149	-0.149	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.016	-0.015	34.427	-0.120	-0.120	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.779	-0.842	36.054	-7.784	-7.784	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.042	-0.029	38.664	-0.112	-0.112	0.000	0.000	0.000	0.000
97	A	98	TYR	0	-0.022	-0.058	41.256	0.104	0.104	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.039	-0.011	44.719	-0.072	-0.072	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.063	0.018	46.995	0.124	0.124	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.041	-0.012	50.130	0.123	0.123	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.878	0.938	49.134	6.518	6.518	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.832	-0.879	51.600	-6.100	-6.100	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.019	0.006	47.149	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.073	-0.066	42.429	-0.064	-0.064	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.036	-0.024	41.451	0.090	0.090	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.859	-0.928	41.457	-7.464	-7.464	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.807	0.889	32.925	9.438	9.438	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.833	-0.913	35.890	-8.422	-8.422	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.001	-0.004	36.037	-0.249	-0.249	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.035	-0.028	35.489	0.036	0.036	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.014	0.008	30.053	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	113	ASN	0	0.017	0.002	29.430	-0.321	-0.321	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.056	0.021	28.058	-0.271	-0.271	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.798	-0.894	23.412	-14.120	-14.120	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.054	-0.014	24.143	-0.563	-0.563	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.835	-0.941	24.030	-12.797	-12.797	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.834	0.919	18.764	14.696	14.696	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.011	-0.006	19.669	-0.990	-0.990	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.832	0.919	18.777	11.903	11.903	0.000	0.000	0.000	0.000
120	A	121	HIS	0	-0.009	-0.017	19.507	-1.072	-1.072	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.090	-0.052	15.707	-0.524	-0.524	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.006	-0.020	14.662	-1.455	-1.455	0.000	0.000	0.000	0.000
123	A	124	THR	0	0.005	0.007	14.286	-1.069	-1.069	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.903	0.972	14.632	18.437	18.437	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.013	-0.025	10.540	-1.268	-1.268	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.047	-0.019	10.324	-2.592	-2.592	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.032	-0.004	11.355	-0.690	-0.690	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.074	-0.056	11.236	0.274	0.274	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.804	0.892	6.451	36.054	36.054	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.004	0.008	7.264	-0.264	-0.264	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.003	0.011	9.669	1.508	1.508	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.003	0.010	13.094	0.328	0.328	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.034	0.000	16.148	0.456	0.456	0.000	0.000	0.000	0.000
137	A	138	SER	0	0.008	0.004	19.554	0.139	0.139	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.026	0.005	22.839	-0.175	-0.175	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.026	-0.015	24.134	-0.085	-0.085	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.006	0.018	21.993	0.333	0.333	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.050	-0.015	19.827	-0.336	-0.336	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.052	-0.056	23.504	0.652	0.652	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.022	0.025	24.857	-0.470	-0.470	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.072	-0.032	21.241	0.066	0.066	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.071	0.029	25.389	0.224	0.224	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.740	-0.837	23.859	-13.326	-13.326	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.018	0.015	19.149	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.823	0.871	20.324	11.958	11.958	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.824	-0.901	22.265	-11.676	-11.676	0.000	0.000	0.000	0.000
150	A	151	TYR	0	-0.021	-0.018	18.169	-0.398	-0.398	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.913	0.960	13.744	19.404	19.404	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.028	-0.018	19.828	-0.205	-0.205	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.805	0.915	22.776	11.342	11.342	0.000	0.000	0.000	0.000
154	A	155	ASN	0	-0.040	-0.031	20.967	-0.276	-0.276	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.004	-0.008	22.945	0.457	0.457	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.025	0.014	19.898	-0.139	-0.139	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.011	-0.015	22.051	-0.059	-0.059	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.769	-0.873	24.942	-10.479	-10.479	0.000	0.000	0.000	0.000
159	A	160	ARG	0	-0.086	-0.017	18.559	0.068	0.068	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.005	-0.005	25.611	0.051	0.051	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.829	0.913	28.514	10.414	10.414	0.000	0.000	0.000	0.000
162	A	163	PRO	0	-0.009	0.015	31.451	0.249	0.249	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.058	-0.035	32.240	0.178	0.178	0.000	0.000	0.000	0.000
164	A	165	PRO	0	-0.046	-0.009	30.916	0.256	0.256	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.828	0.860	33.655	8.189	8.189	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.798	-0.900	35.387	-8.657	-8.657	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.050	-0.011	33.934	0.023	0.023	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.083	-0.055	29.703	-0.365	-0.365	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.003	-0.012	32.478	-0.128	-0.128	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.928	-0.943	34.548	-8.716	-8.716	0.000	0.000	0.000	0.000
171	A	172	ARG	1	1.004	0.984	27.975	10.634	10.634	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.014	-0.005	29.473	-0.255	-0.255	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.017	0.013	30.672	-0.179	-0.179	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.888	-0.918	30.146	-10.307	-10.307	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.019	-0.003	25.235	-0.362	-0.362	0.000	0.000	0.000	0.000
176	A	177	GLY	0	-0.001	-0.010	27.578	-0.387	-0.387	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.051	-0.030	23.919	0.042	0.042	0.000	0.000	0.000	0.000
178	A	179	GLN	0	0.020	-0.001	30.631	0.312	0.312	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.870	0.911	34.150	8.104	8.104	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.023	0.002	36.387	0.257	0.257	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.767	-0.875	37.050	-8.355	-8.355	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.067	-0.024	39.244	0.083	0.083	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.895	-0.943	37.686	-8.082	-8.082	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.036	-0.013	31.358	-0.086	-0.086	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.024	-0.028	31.377	0.072	0.072	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.040	0.031	26.259	0.026	0.026	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.003	-0.018	27.329	0.177	0.177	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.809	0.925	28.404	10.205	10.205	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.026	0.001	30.509	-0.301	-0.301	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.812	0.905	32.756	9.283	9.283	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.012	-0.001	35.019	-0.205	-0.205	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.883	0.950	37.459	8.133	8.133	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.037	0.028	40.037	0.219	0.219	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.847	-0.883	39.305	-7.903	-7.903	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.011	0.004	34.993	-0.211	-0.211	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.024	-0.014	31.994	0.133	0.133	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.819	-0.899	31.250	-9.506	-9.506	0.000	0.000	0.000	0.000
198	A	199	ILE	0	0.038	0.023	27.185	0.200	0.200	0.000	0.000	0.000	0.000
199	A	200	PHE	0	0.043	0.018	25.619	-0.249	-0.249	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.025	0.013	22.333	0.138	0.138	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.012	0.009	23.805	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	203	TYR	0	0.009	0.008	18.678	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.866	-0.930	19.097	-16.791	-16.791	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.057	-0.034	21.862	0.552	0.552	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.932	-0.954	23.753	-12.455	-12.455	0.000	0.000	0.000	0.000
206	A	207	PRO	0	-0.064	-0.032	24.905	-0.292	-0.292	0.000	0.000	0.000	0.000
207	A	208	ILE	0	0.017	0.000	22.554	-0.040	-0.040	0.000	0.000	0.000	0.000
208	A	209	ARG	1	0.885	0.937	26.950	9.925	9.925	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.024	-0.020	28.122	-0.310	-0.310	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.968	-0.986	30.813	-9.042	-9.042	0.000	0.000	0.000	0.000
211	A	212	LEU	-1	-0.834	-0.921	31.437	-9.580	-9.580	0.000	0.000	0.000	0.000
212	A	236	GLY	0	0.023	-0.016	21.703	0.184	0.184	0.000	0.000	0.000	0.000
213	A	237	PHE	0	-0.007	-0.016	19.174	-0.560	-0.560	0.000	0.000	0.000	0.000
214	A	238	VAL	0	0.020	0.010	17.392	0.296	0.296	0.000	0.000	0.000	0.000
215	A	239	LEU	0	-0.053	-0.011	19.543	-0.438	-0.438	0.000	0.000	0.000	0.000
216	A	240	PHE	0	0.058	0.018	16.460	0.035	0.035	0.000	0.000	0.000	0.000
217	A	241	PRO	0	0.051	0.030	21.184	0.422	0.422	0.000	0.000	0.000	0.000
218	A	242	ALA	0	0.003	0.009	23.573	-0.402	-0.402	0.000	0.000	0.000	0.000
219	A	243	THR	0	-0.034	-0.023	26.147	0.102	0.102	0.000	0.000	0.000	0.000
220	A	244	HIS	1	0.860	0.918	20.684	13.872	13.872	0.000	0.000	0.000	0.000
221	A	245	TYR	0	-0.023	-0.025	25.315	-0.243	-0.243	0.000	0.000	0.000	0.000
222	A	246	LEU	0	0.004	0.025	25.775	0.348	0.348	0.000	0.000	0.000	0.000
223	A	247	SER	0	0.057	0.017	29.652	0.019	0.019	0.000	0.000	0.000	0.000
224	A	248	PRO	0	0.004	0.012	31.508	-0.272	-0.272	0.000	0.000	0.000	0.000
225	A	249	GLU	-1	-0.840	-0.922	32.705	-9.030	-9.030	0.000	0.000	0.000	0.000
226	A	250	GLY	0	0.010	0.010	34.570	0.162	0.162	0.000	0.000	0.000	0.000
227	A	251	LEU	0	-0.049	-0.003	36.661	0.128	0.128	0.000	0.000	0.000	0.000
228	A	252	GLU	-1	-0.861	-0.964	38.340	-7.812	-7.812	0.000	0.000	0.000	0.000
229	A	253	GLU	-1	-1.000	-1.013	40.680	-7.331	-7.331	0.000	0.000	0.000	0.000
230	A	254	ILE	0	0.073	0.028	35.475	0.108	0.108	0.000	0.000	0.000	0.000
231	A	255	LEU	0	-0.047	-0.021	39.764	0.080	0.080	0.000	0.000	0.000	0.000
232	A	256	LYS	1	0.905	0.961	42.340	7.129	7.129	0.000	0.000	0.000	0.000
233	A	257	GLU	-1	-0.871	-0.942	41.158	-7.154	-7.154	0.000	0.000	0.000	0.000
234	A	258	ILE	0	-0.027	-0.007	38.184	0.050	0.050	0.000	0.000	0.000	0.000
235	A	259	GLU	-1	-0.878	-0.940	42.403	-6.484	-6.484	0.000	0.000	0.000	0.000
236	A	260	LYS	1	0.872	0.951	45.560	6.918	6.918	0.000	0.000	0.000	0.000
237	A	261	GLU	-1	-0.705	-0.812	41.554	-7.656	-7.656	0.000	0.000	0.000	0.000
238	A	262	LEU	0	-0.033	-0.014	45.594	0.094	0.094	0.000	0.000	0.000	0.000
239	A	263	TRP	0	-0.043	-0.046	47.224	0.201	0.201	0.000	0.000	0.000	0.000
240	A	264	GLU	-1	-0.944	-0.961	47.433	-6.574	-6.574	0.000	0.000	0.000	0.000
241	A	265	ARG	1	0.832	0.911	46.661	6.812	6.812	0.000	0.000	0.000	0.000
242	A	266	VAL	0	-0.015	-0.005	49.216	0.076	0.076	0.000	0.000	0.000	0.000
243	A	267	ARG	1	0.895	0.953	52.052	5.774	5.774	0.000	0.000	0.000	0.000
244	A	268	TYR	0	-0.016	-0.009	50.984	0.072	0.072	0.000	0.000	0.000	0.000
245	A	269	PHE	0	-0.031	-0.017	48.628	0.026	0.026	0.000	0.000	0.000	0.000
246	A	270	GLU	-1	-0.880	-0.956	54.201	-5.528	-5.528	0.000	0.000	0.000	0.000
247	A	271	GLU	-1	-0.921	-0.962	56.513	-5.559	-5.559	0.000	0.000	0.000	0.000
248	A	272	ARG	1	0.744	0.845	53.865	6.012	6.012	0.000	0.000	0.000	0.000
249	A	273	GLY	0	0.015	0.017	57.931	0.049	0.049	0.000	0.000	0.000	0.000
250	A	274	GLU	-1	-0.827	-0.875	53.936	-5.954	-5.954	0.000	0.000	0.000	0.000
251	A	275	VAL	0	0.044	0.012	55.509	-0.119	-0.119	0.000	0.000	0.000	0.000
252	A	276	LEU	0	-0.005	0.003	54.215	-0.066	-0.066	0.000	0.000	0.000	0.000
253	A	277	TYR	0	-0.025	-0.023	51.208	-0.100	-0.100	0.000	0.000	0.000	0.000
254	A	278	ALA	0	0.049	0.026	51.266	-0.142	-0.142	0.000	0.000	0.000	0.000
255	A	279	GLN	0	-0.060	-0.030	52.407	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	280	ARG	1	0.839	0.923	48.411	6.310	6.310	0.000	0.000	0.000	0.000
257	A	281	LEU	0	0.020	0.018	45.403	-0.129	-0.129	0.000	0.000	0.000	0.000
258	A	282	LYS	1	0.973	1.000	47.794	5.853	5.853	0.000	0.000	0.000	0.000
259	A	283	GLU	-1	-0.929	-0.967	49.547	-6.115	-6.115	0.000	0.000	0.000	0.000
260	A	284	ARG	1	0.932	0.969	44.730	6.904	6.904	0.000	0.000	0.000	0.000
261	A	285	THR	0	0.030	0.006	43.430	-0.186	-0.186	0.000	0.000	0.000	0.000
262	A	286	LEU	0	-0.010	-0.005	44.912	-0.070	-0.070	0.000	0.000	0.000	0.000
263	A	287	TYR	0	-0.018	0.003	43.267	-0.078	-0.078	0.000	0.000	0.000	0.000
264	A	288	ASP	-1	-0.764	-0.864	40.967	-7.971	-7.971	0.000	0.000	0.000	0.000
265	A	289	LEU	0	-0.016	-0.015	41.699	-0.157	-0.157	0.000	0.000	0.000	0.000
266	A	290	GLU	-1	-0.870	-0.922	43.437	-6.908	-6.908	0.000	0.000	0.000	0.000
267	A	291	MET	0	-0.044	-0.030	40.539	-0.105	-0.105	0.000	0.000	0.000	0.000
268	A	292	LEU	0	-0.039	-0.013	36.875	-0.161	-0.161	0.000	0.000	0.000	0.000
269	A	293	ARG	1	0.901	0.949	39.804	6.910	6.910	0.000	0.000	0.000	0.000
270	A	294	VAL	0	-0.041	-0.011	42.606	0.026	0.026	0.000	0.000	0.000	0.000
271	A	295	MET	0	-0.061	-0.037	38.135	-0.098	-0.098	0.000	0.000	0.000	0.000
272	A	296	GLY	0	0.011	0.024	36.229	-0.255	-0.255	0.000	0.000	0.000	0.000
273	A	297	THR	0	-0.068	-0.049	33.219	-0.266	-0.266	0.000	0.000	0.000	0.000
274	A	298	CYS	0	0.026	0.024	35.810	0.199	0.199	0.000	0.000	0.000	0.000
275	A	299	PRO	0	0.017	0.012	36.031	-0.319	-0.319	0.000	0.000	0.000	0.000
276	A	300	GLY	0	0.006	0.003	35.458	0.176	0.176	0.000	0.000	0.000	0.000
277	A	301	VAL	0	0.062	0.028	32.395	0.053	0.053	0.000	0.000	0.000	0.000
278	A	302	GLU	-1	-0.828	-0.904	30.382	-9.720	-9.720	0.000	0.000	0.000	0.000
279	A	303	ASN	0	-0.099	-0.065	32.551	-0.048	-0.048	0.000	0.000	0.000	0.000
280	A	304	TYR	0	-0.017	-0.038	35.241	0.175	0.175	0.000	0.000	0.000	0.000
281	A	305	ALA	0	0.016	0.002	30.263	-0.026	-0.026	0.000	0.000	0.000	0.000
282	A	306	ARG	1	0.829	0.934	31.646	8.032	8.032	0.000	0.000	0.000	0.000
283	A	307	TYR	0	0.002	-0.036	33.452	-0.071	-0.071	0.000	0.000	0.000	0.000
284	A	308	PHE	0	-0.015	-0.002	30.950	0.009	0.009	0.000	0.000	0.000	0.000
285	A	309	THR	0	-0.094	-0.066	27.855	-0.356	-0.356	0.000	0.000	0.000	0.000
286	A	310	GLY	0	0.044	0.030	30.128	-0.211	-0.211	0.000	0.000	0.000	0.000
287	A	311	LYS	1	0.823	0.937	26.548	11.446	11.446	0.000	0.000	0.000	0.000
288	A	312	ALA	0	0.036	0.023	32.646	0.292	0.292	0.000	0.000	0.000	0.000
289	A	313	PRO	0	-0.019	-0.020	34.819	-0.178	-0.178	0.000	0.000	0.000	0.000
290	A	314	GLY	0	-0.034	-0.024	35.846	0.092	0.092	0.000	0.000	0.000	0.000
291	A	315	GLU	-1	-0.894	-0.945	31.146	-10.131	-10.131	0.000	0.000	0.000	0.000
292	A	316	PRO	0	-0.062	-0.032	27.476	-0.058	-0.058	0.000	0.000	0.000	0.000
293	A	317	PRO	0	0.015	0.026	27.479	-0.142	-0.142	0.000	0.000	0.000	0.000
294	A	318	TYR	0	-0.006	-0.001	23.185	-0.210	-0.210	0.000	0.000	0.000	0.000
295	A	319	THR	0	-0.030	-0.025	21.607	0.151	0.151	0.000	0.000	0.000	0.000
296	A	320	LEU	0	0.017	-0.008	16.174	-0.387	-0.387	0.000	0.000	0.000	0.000
297	A	321	LEU	0	-0.007	-0.010	16.968	-1.026	-1.026	0.000	0.000	0.000	0.000
298	A	322	ASP	-1	-0.816	-0.902	16.666	-15.155	-15.155	0.000	0.000	0.000	0.000
299	A	323	TYR	0	-0.054	-0.046	15.944	-0.146	-0.146	0.000	0.000	0.000	0.000
300	A	324	PHE	0	-0.023	-0.012	10.532	-1.623	-1.623	0.000	0.000	0.000	0.000
301	A	325	PRO	0	-0.025	-0.012	8.995	0.720	0.720	0.000	0.000	0.000	0.000
302	A	326	GLU	-1	-0.886	-0.945	11.985	-19.493	-19.493	0.000	0.000	0.000	0.000
303	A	327	ASP	-1	-0.783	-0.879	9.106	-31.636	-31.636	0.000	0.000	0.000	0.000
304	A	328	PHE	0	-0.040	-0.003	9.835	-1.595	-1.595	0.000	0.000	0.000	0.000
305	A	329	LEU	0	-0.018	0.006	10.301	1.893	1.893	0.000	0.000	0.000	0.000
306	A	330	VAL	0	0.012	0.004	11.937	-0.474	-0.474	0.000	0.000	0.000	0.000
307	A	331	PHE	0	0.013	-0.003	11.416	0.669	0.669	0.000	0.000	0.000	0.000
308	A	332	LEU	0	-0.028	-0.017	16.431	0.427	0.427	0.000	0.000	0.000	0.000
309	A	333	ASP	-1	-0.792	-0.922	19.567	-14.275	-14.275	0.000	0.000	0.000	0.000
310	A	334	GLU	-1	-0.866	-0.934	21.320	-11.454	-11.454	0.000	0.000	0.000	0.000
311	A	335	SER	0	-0.045	-0.043	23.497	0.395	0.395	0.000	0.000	0.000	0.000
312	A	336	HIS	0	-0.010	0.015	25.058	0.019	0.019	0.000	0.000	0.000	0.000
313	A	337	VAL	0	-0.055	-0.024	27.846	0.493	0.493	0.000	0.000	0.000	0.000
314	A	338	THR	0	0.020	-0.021	22.488	0.317	0.317	0.000	0.000	0.000	0.000
315	A	339	VAL	0	0.016	0.012	25.064	-0.051	-0.051	0.000	0.000	0.000	0.000
316	A	340	PRO	0	-0.017	-0.012	27.046	0.174	0.174	0.000	0.000	0.000	0.000
317	A	341	GLN	0	-0.041	-0.030	27.421	-0.067	-0.067	0.000	0.000	0.000	0.000
318	A	342	LEU	0	0.014	0.012	22.836	0.252	0.252	0.000	0.000	0.000	0.000
319	A	343	GLN	0	-0.023	0.006	27.340	0.364	0.364	0.000	0.000	0.000	0.000
320	A	344	GLY	0	-0.028	0.001	30.643	0.414	0.414	0.000	0.000	0.000	0.000
321	A	345	MET	0	0.001	0.000	27.470	0.329	0.329	0.000	0.000	0.000	0.000
322	A	346	TYR	0	0.046	0.028	30.842	0.289	0.289	0.000	0.000	0.000	0.000
323	A	347	ARG	1	0.885	0.923	32.547	9.156	9.156	0.000	0.000	0.000	0.000
324	A	348	GLY	0	0.008	0.003	34.683	0.254	0.254	0.000	0.000	0.000	0.000
325	A	349	ASP	-1	-0.830	-0.912	32.844	-9.271	-9.271	0.000	0.000	0.000	0.000
326	A	350	TYR	0	0.041	0.028	34.971	0.224	0.224	0.000	0.000	0.000	0.000
327	A	351	ALA	0	0.004	0.002	37.568	0.198	0.198	0.000	0.000	0.000	0.000
328	A	352	ARG	1	0.894	0.951	33.359	9.248	9.248	0.000	0.000	0.000	0.000
329	A	353	LYS	1	0.890	0.958	33.996	9.285	9.285	0.000	0.000	0.000	0.000
330	A	354	LYS	1	0.852	0.916	38.966	7.262	7.262	0.000	0.000	0.000	0.000
331	A	355	THR	0	0.003	-0.002	41.858	0.245	0.245	0.000	0.000	0.000	0.000
332	A	356	LEU	0	-0.014	-0.007	39.628	0.182	0.182	0.000	0.000	0.000	0.000
333	A	357	VAL	0	-0.015	0.012	41.372	0.117	0.117	0.000	0.000	0.000	0.000
334	A	358	ASP	-1	-0.841	-0.908	44.163	-6.749	-6.749	0.000	0.000	0.000	0.000
335	A	359	TYR	0	0.011	0.007	47.268	0.170	0.170	0.000	0.000	0.000	0.000
336	A	360	GLY	0	0.055	0.023	47.933	0.084	0.084	0.000	0.000	0.000	0.000
337	A	361	PHE	0	-0.051	-0.026	44.227	0.043	0.043	0.000	0.000	0.000	0.000
338	A	362	ARG	1	0.786	0.877	39.979	7.856	7.856	0.000	0.000	0.000	0.000
339	A	363	LEU	0	0.084	0.049	41.251	0.161	0.161	0.000	0.000	0.000	0.000
340	A	364	PRO	0	-0.007	-0.022	41.066	-0.164	-0.164	0.000	0.000	0.000	0.000
341	A	365	SER	0	-0.003	-0.024	37.785	-0.197	-0.197	0.000	0.000	0.000	0.000
342	A	366	ALA	0	0.034	0.029	36.490	-0.287	-0.287	0.000	0.000	0.000	0.000
343	A	367	LEU	0	-0.117	-0.073	35.862	-0.206	-0.206	0.000	0.000	0.000	0.000
344	A	368	ASP	-1	-0.758	-0.875	33.793	-8.898	-8.898	0.000	0.000	0.000	0.000
345	A	369	ASN	0	-0.019	0.003	30.459	-0.698	-0.698	0.000	0.000	0.000	0.000
346	A	370	ARG	1	0.725	0.829	30.336	10.191	10.191	0.000	0.000	0.000	0.000
347	A	371	PRO	0	-0.010	-0.005	27.834	-0.373	-0.373	0.000	0.000	0.000	0.000
348	A	372	LEU	0	0.018	0.028	23.707	0.310	0.310	0.000	0.000	0.000	0.000
349	A	373	ARG	1	0.885	0.937	27.797	9.457	9.457	0.000	0.000	0.000	0.000
350	A	374	PHE	0	0.024	0.000	25.850	-0.343	-0.343	0.000	0.000	0.000	0.000
351	A	375	GLU	-1	-0.854	-0.941	26.546	-11.140	-11.140	0.000	0.000	0.000	0.000
352	A	376	GLU	-1	-0.734	-0.828	26.589	-10.681	-10.681	0.000	0.000	0.000	0.000
353	A	377	PHE	0	0.029	0.005	19.965	-0.492	-0.492	0.000	0.000	0.000	0.000
354	A	378	LEU	0	-0.012	-0.011	22.142	-0.716	-0.716	0.000	0.000	0.000	0.000
355	A	379	GLU	-1	-0.863	-0.920	22.351	-11.844	-11.844	0.000	0.000	0.000	0.000
356	A	380	ARG	1	0.801	0.899	20.267	12.276	12.276	0.000	0.000	0.000	0.000
357	A	381	VAL	0	0.003	0.015	17.382	-0.990	-0.990	0.000	0.000	0.000	0.000
358	A	382	SER	0	0.011	0.023	14.016	0.749	0.749	0.000	0.000	0.000	0.000
359	A	383	GLN	0	-0.024	-0.023	14.088	-0.589	-0.589	0.000	0.000	0.000	0.000
360	A	384	VAL	0	-0.004	-0.007	15.878	-0.793	-0.793	0.000	0.000	0.000	0.000
361	A	385	VAL	0	-0.001	0.004	15.268	0.614	0.614	0.000	0.000	0.000	0.000
362	A	386	PHE	0	-0.002	-0.011	18.171	0.003	0.003	0.000	0.000	0.000	0.000
363	A	387	VAL	0	0.030	0.011	18.376	-0.060	-0.060	0.000	0.000	0.000	0.000
364	A	388	SER	0	0.012	-0.008	21.769	0.458	0.458	0.000	0.000	0.000	0.000
365	A	389	ALA	0	-0.004	0.015	25.323	-0.061	-0.061	0.000	0.000	0.000	0.000
366	A	390	THR	0	-0.032	-0.015	28.105	0.397	0.397	0.000	0.000	0.000	0.000
367	A	391	PRO	0	0.060	0.045	26.779	0.159	0.159	0.000	0.000	0.000	0.000
368	A	392	GLY	0	0.038	0.017	28.650	0.488	0.488	0.000	0.000	0.000	0.000
369	A	393	PRO	0	0.002	-0.010	30.552	-0.092	-0.092	0.000	0.000	0.000	0.000
370	A	394	PHE	0	0.023	0.018	25.829	0.141	0.141	0.000	0.000	0.000	0.000
371	A	395	GLU	-1	-0.712	-0.830	25.461	-11.415	-11.415	0.000	0.000	0.000	0.000
372	A	396	LEU	0	-0.001	0.003	26.980	-0.182	-0.182	0.000	0.000	0.000	0.000
373	A	397	ALA	0	-0.027	-0.001	29.540	0.077	0.077	0.000	0.000	0.000	0.000
374	A	398	HIS	1	0.816	0.900	26.593	10.881	10.881	0.000	0.000	0.000	0.000
375	A	399	SER	0	-0.027	-0.019	24.250	-0.548	-0.548	0.000	0.000	0.000	0.000
376	A	400	GLY	0	0.045	0.052	24.315	0.429	0.429	0.000	0.000	0.000	0.000
377	A	401	ARG	1	0.816	0.895	21.216	13.982	13.982	0.000	0.000	0.000	0.000
378	A	402	VAL	0	0.015	-0.002	23.277	-0.339	-0.339	0.000	0.000	0.000	0.000
379	A	403	VAL	0	-0.016	0.000	20.747	0.182	0.182	0.000	0.000	0.000	0.000
380	A	404	GLU	-1	-0.799	-0.868	23.508	-10.739	-10.739	0.000	0.000	0.000	0.000
381	A	405	GLN	0	-0.027	0.006	20.598	-0.822	-0.822	0.000	0.000	0.000	0.000
382	A	406	ILE	0	-0.008	-0.007	24.722	0.109	0.109	0.000	0.000	0.000	0.000
383	A	407	ILE	0	-0.011	0.008	27.188	0.280	0.280	0.000	0.000	0.000	0.000
384	A	408	ARG	1	0.742	0.839	26.061	9.598	9.598	0.000	0.000	0.000	0.000
385	A	409	PRO	0	-0.055	-0.032	22.926	0.276	0.276	0.000	0.000	0.000	0.000
386	A	410	THR	0	0.025	0.008	25.332	-0.009	-0.009	0.000	0.000	0.000	0.000
387	A	411	GLY	0	0.051	0.042	28.587	0.309	0.309	0.000	0.000	0.000	0.000
388	A	412	LEU	0	0.006	0.019	31.035	0.302	0.302	0.000	0.000	0.000	0.000
389	A	413	LEU	0	-0.027	-0.002	32.501	-0.205	-0.205	0.000	0.000	0.000	0.000
390	A	414	ASP	-1	-0.794	-0.884	33.013	-9.667	-9.667	0.000	0.000	0.000	0.000
391	A	415	PRO	0	-0.010	0.006	35.795	0.207	0.207	0.000	0.000	0.000	0.000
392	A	416	LEU	0	-0.002	-0.006	39.211	0.044	0.044	0.000	0.000	0.000	0.000
393	A	417	VAL	0	-0.014	-0.002	40.781	0.061	0.061	0.000	0.000	0.000	0.000
394	A	418	ARG	1	0.845	0.912	43.615	6.665	6.665	0.000	0.000	0.000	0.000
395	A	419	VAL	0	0.012	0.008	47.430	-0.051	-0.051	0.000	0.000	0.000	0.000
396	A	420	LYS	1	0.766	0.883	49.836	6.361	6.361	0.000	0.000	0.000	0.000
397	A	421	PRO	0	0.051	0.020	52.889	-0.060	-0.060	0.000	0.000	0.000	0.000
398	A	422	THR	0	-0.058	-0.076	54.417	-0.038	-0.038	0.000	0.000	0.000	0.000
399	A	423	GLU	-1	-0.927	-0.962	56.419	-5.134	-5.134	0.000	0.000	0.000	0.000
400	A	424	ASN	0	-0.018	-0.027	58.398	-0.057	-0.057	0.000	0.000	0.000	0.000
401	A	425	GLN	0	0.006	0.018	53.316	-0.157	-0.157	0.000	0.000	0.000	0.000
402	A	426	ILE	0	-0.003	-0.007	54.158	-0.084	-0.084	0.000	0.000	0.000	0.000
403	A	427	LEU	0	0.004	0.018	55.602	-0.047	-0.047	0.000	0.000	0.000	0.000
404	A	428	ASP	-1	-0.713	-0.827	53.163	-6.176	-6.176	0.000	0.000	0.000	0.000
405	A	429	LEU	0	0.018	0.006	48.635	-0.105	-0.105	0.000	0.000	0.000	0.000
406	A	430	MET	0	-0.028	-0.004	51.715	-0.092	-0.092	0.000	0.000	0.000	0.000
407	A	431	GLU	-1	-0.938	-0.977	53.821	-5.587	-5.587	0.000	0.000	0.000	0.000
408	A	432	GLY	0	0.019	0.008	51.132	-0.051	-0.051	0.000	0.000	0.000	0.000
409	A	433	ILE	0	0.020	0.003	48.359	-0.134	-0.134	0.000	0.000	0.000	0.000
410	A	434	ARG	1	0.911	0.958	50.057	5.661	5.661	0.000	0.000	0.000	0.000
411	A	435	GLU	-1	-0.818	-0.879	50.971	-6.411	-6.411	0.000	0.000	0.000	0.000
412	A	436	ARG	1	0.800	0.897	45.828	6.762	6.762	0.000	0.000	0.000	0.000
413	A	437	ALA	0	0.051	0.017	47.824	-0.074	-0.074	0.000	0.000	0.000	0.000
414	A	438	ALA	0	-0.068	-0.026	48.908	-0.023	-0.023	0.000	0.000	0.000	0.000
415	A	439	ARG	1	0.738	0.854	46.867	6.773	6.773	0.000	0.000	0.000	0.000
416	A	440	GLY	0	-0.013	-0.001	45.273	-0.139	-0.139	0.000	0.000	0.000	0.000
417	A	441	GLU	-1	-0.793	-0.849	43.070	-7.401	-7.401	0.000	0.000	0.000	0.000
418	A	442	ARG	1	0.888	0.938	41.129	7.730	7.730	0.000	0.000	0.000	0.000
419	A	443	THR	0	-0.015	-0.018	43.285	0.022	0.022	0.000	0.000	0.000	0.000
420	A	444	LEU	0	-0.001	0.002	37.878	-0.023	-0.023	0.000	0.000	0.000	0.000
421	A	445	VAL	0	0.033	0.006	42.546	0.093	0.093	0.000	0.000	0.000	0.000
422	A	446	THR	0	-0.045	-0.005	42.230	-0.018	-0.018	0.000	0.000	0.000	0.000
423	A	447	VAL	0	0.012	-0.002	44.346	0.123	0.123	0.000	0.000	0.000	0.000
424	A	448	LEU	0	0.063	0.013	45.925	-0.147	-0.147	0.000	0.000	0.000	0.000
425	A	449	THR	0	-0.020	-0.021	47.931	0.010	0.010	0.000	0.000	0.000	0.000
426	A	450	VAL	0	0.032	0.013	47.974	-0.029	-0.029	0.000	0.000	0.000	0.000
427	A	451	ARG	1	0.975	1.006	49.848	5.567	5.567	0.000	0.000	0.000	0.000
428	A	452	MET	0	0.007	0.018	51.073	0.020	0.020	0.000	0.000	0.000	0.000
429	A	453	ALA	0	0.021	0.015	47.859	-0.013	-0.013	0.000	0.000	0.000	0.000
430	A	454	GLU	-1	-0.921	-0.951	49.814	-6.181	-6.181	0.000	0.000	0.000	0.000
431	A	455	GLU	-1	-0.876	-0.940	52.348	-5.608	-5.608	0.000	0.000	0.000	0.000
432	A	456	LEU	0	-0.011	0.007	49.841	0.050	0.050	0.000	0.000	0.000	0.000
433	A	457	THR	0	-0.036	-0.044	49.483	-0.054	-0.054	0.000	0.000	0.000	0.000
434	A	458	SER	0	-0.025	-0.028	51.521	0.046	0.046	0.000	0.000	0.000	0.000
435	A	459	PHE	0	0.092	0.045	55.013	0.055	0.055	0.000	0.000	0.000	0.000
436	A	460	LEU	0	0.005	-0.002	50.494	0.050	0.050	0.000	0.000	0.000	0.000
437	A	461	VAL	0	-0.008	0.005	52.450	0.023	0.023	0.000	0.000	0.000	0.000
438	A	462	GLU	-1	-0.964	-0.983	54.825	-5.384	-5.384	0.000	0.000	0.000	0.000
439	A	463	HIS	1	0.795	0.883	57.153	5.587	5.587	0.000	0.000	0.000	0.000
440	A	464	GLY	0	-0.020	0.002	56.536	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	465	ILE	0	-0.014	-0.009	50.380	-0.067	-0.067	0.000	0.000	0.000	0.000
442	A	466	ARG	1	0.908	0.963	48.871	6.453	6.453	0.000	0.000	0.000	0.000
443	A	467	ALA	0	0.051	0.029	48.089	-0.174	-0.174	0.000	0.000	0.000	0.000
444	A	468	ARG	1	0.908	0.952	45.027	7.051	7.051	0.000	0.000	0.000	0.000
445	A	469	TYR	0	0.055	0.026	46.040	-0.120	-0.120	0.000	0.000	0.000	0.000
446	A	470	LEU	0	-0.030	-0.024	38.371	-0.076	-0.076	0.000	0.000	0.000	0.000
447	A	471	HIS	0	0.000	0.007	42.855	-0.203	-0.203	0.000	0.000	0.000	0.000
448	A	472	HIS	0	-0.035	-0.025	41.678	-0.277	-0.277	0.000	0.000	0.000	0.000
449	A	473	GLU	-1	-0.877	-0.944	41.155	-7.086	-7.086	0.000	0.000	0.000	0.000
450	A	474	LEU	0	-0.054	-0.023	40.059	-0.071	-0.071	0.000	0.000	0.000	0.000
451	A	475	ASP	-1	-0.808	-0.894	36.881	-8.500	-8.500	0.000	0.000	0.000	0.000
452	A	476	ALA	0	0.017	-0.011	32.064	-0.031	-0.031	0.000	0.000	0.000	0.000
453	A	477	PHE	0	0.023	0.010	28.772	0.146	0.146	0.000	0.000	0.000	0.000
454	A	478	LYS	1	0.881	0.949	34.382	7.919	7.919	0.000	0.000	0.000	0.000
455	A	479	ARG	1	0.899	0.945	33.622	9.121	9.121	0.000	0.000	0.000	0.000
456	A	480	GLN	0	0.052	0.002	30.875	0.287	0.287	0.000	0.000	0.000	0.000
457	A	481	ALA	0	-0.034	0.009	35.271	-0.075	-0.075	0.000	0.000	0.000	0.000
458	A	482	LEU	0	0.081	0.039	37.947	0.077	0.077	0.000	0.000	0.000	0.000
459	A	483	ILE	0	-0.014	0.014	34.592	0.122	0.122	0.000	0.000	0.000	0.000
460	A	484	ARG	1	0.937	0.974	35.243	8.761	8.761	0.000	0.000	0.000	0.000
461	A	485	ASP	-1	-0.831	-0.918	36.678	-7.816	-7.816	0.000	0.000	0.000	0.000
462	A	486	LEU	0	-0.058	-0.015	38.978	0.123	0.123	0.000	0.000	0.000	0.000
463	A	487	ARG	1	0.821	0.892	31.782	9.940	9.940	0.000	0.000	0.000	0.000
464	A	488	LEU	0	-0.027	-0.012	36.925	-0.077	-0.077	0.000	0.000	0.000	0.000
465	A	489	GLY	0	-0.004	0.017	39.647	0.145	0.145	0.000	0.000	0.000	0.000
466	A	490	HIS	0	-0.094	-0.058	41.839	0.238	0.238	0.000	0.000	0.000	0.000
467	A	491	TYR	0	-0.138	-0.104	41.273	0.254	0.254	0.000	0.000	0.000	0.000
468	A	492	ASP	-1	-0.785	-0.894	44.372	-7.012	-7.012	0.000	0.000	0.000	0.000
469	A	493	CYS	0	-0.046	-0.011	45.320	-0.093	-0.093	0.000	0.000	0.000	0.000
470	A	494	LEU	0	-0.019	-0.002	39.789	0.040	0.040	0.000	0.000	0.000	0.000
471	A	495	VAL	0	0.061	0.035	43.702	-0.078	-0.078	0.000	0.000	0.000	0.000
472	A	496	GLY	0	0.032	0.003	43.274	-0.058	-0.058	0.000	0.000	0.000	0.000
473	A	497	ILE	0	0.033	0.041	43.546	0.031	0.031	0.000	0.000	0.000	0.000
474	A	498	ASN	0	0.002	-0.001	36.840	-0.154	-0.154	0.000	0.000	0.000	0.000
475	A	499	LEU	0	0.077	0.025	38.301	-0.110	-0.110	0.000	0.000	0.000	0.000
476	A	500	LEU	0	-0.027	0.006	33.947	-0.231	-0.231	0.000	0.000	0.000	0.000
477	A	501	ARG	1	0.846	0.921	33.364	8.495	8.495	0.000	0.000	0.000	0.000
478	A	502	GLU	-1	-0.776	-0.890	27.697	-11.523	-11.523	0.000	0.000	0.000	0.000
479	A	503	GLY	0	0.030	0.011	29.764	0.277	0.277	0.000	0.000	0.000	0.000
480	A	504	LEU	0	-0.016	-0.006	31.023	0.190	0.190	0.000	0.000	0.000	0.000
481	A	505	ASP	-1	-0.897	-0.933	30.130	-10.329	-10.329	0.000	0.000	0.000	0.000
482	A	506	ILE	0	-0.038	-0.025	31.965	-0.343	-0.343	0.000	0.000	0.000	0.000
483	A	507	PRO	0	0.042	0.036	33.103	0.105	0.105	0.000	0.000	0.000	0.000
484	A	508	GLU	-1	-0.820	-0.915	35.565	-8.517	-8.517	0.000	0.000	0.000	0.000
485	A	509	VAL	0	-0.061	-0.021	37.916	0.299	0.299	0.000	0.000	0.000	0.000
486	A	510	SER	0	-0.017	-0.026	39.036	-0.138	-0.138	0.000	0.000	0.000	0.000
487	A	511	LEU	0	0.002	0.010	41.607	0.063	0.063	0.000	0.000	0.000	0.000
488	A	512	VAL	0	0.001	0.001	39.146	-0.062	-0.062	0.000	0.000	0.000	0.000
489	A	513	ALA	0	0.019	0.010	42.593	0.097	0.097	0.000	0.000	0.000	0.000
490	A	514	ILE	0	-0.026	-0.026	41.496	-0.105	-0.105	0.000	0.000	0.000	0.000
491	A	515	LEU	0	0.043	0.024	45.794	0.112	0.112	0.000	0.000	0.000	0.000
492	A	516	ASP	-1	-0.820	-0.909	47.887	-6.342	-6.342	0.000	0.000	0.000	0.000
493	A	517	ALA	0	-0.012	-0.007	46.382	-0.133	-0.133	0.000	0.000	0.000	0.000
494	A	518	ASP	-1	-0.812	-0.919	46.382	-6.382	-6.382	0.000	0.000	0.000	0.000
495	A	519	LYS	1	0.751	0.874	48.701	6.203	6.203	0.000	0.000	0.000	0.000
496	A	520	GLU	-1	-0.911	-0.953	46.543	-6.697	-6.697	0.000	0.000	0.000	0.000
497	A	521	GLY	0	0.049	0.021	44.543	0.014	0.014	0.000	0.000	0.000	0.000
498	A	522	PHE	0	0.026	-0.002	34.824	-0.042	-0.042	0.000	0.000	0.000	0.000
499	A	523	LEU	0	-0.024	-0.004	38.857	-0.193	-0.193	0.000	0.000	0.000	0.000
500	A	524	ARG	1	0.824	0.911	40.949	7.209	7.209	0.000	0.000	0.000	0.000
501	A	525	SER	0	-0.021	-0.004	38.620	-0.013	-0.013	0.000	0.000	0.000	0.000
502	A	526	GLU	-1	-0.850	-0.943	37.435	-8.520	-8.520	0.000	0.000	0.000	0.000
503	A	527	ARG	1	0.853	0.914	32.293	9.404	9.404	0.000	0.000	0.000	0.000
504	A	528	SER	0	-0.002	-0.013	35.070	-0.294	-0.294	0.000	0.000	0.000	0.000
505	A	529	LEU	0	0.016	0.031	37.039	-0.039	-0.039	0.000	0.000	0.000	0.000
506	A	530	ILE	0	0.046	0.025	33.501	-0.058	-0.058	0.000	0.000	0.000	0.000
507	A	531	GLN	0	-0.053	-0.036	29.161	-0.118	-0.118	0.000	0.000	0.000	0.000
508	A	532	THR	0	-0.059	-0.038	34.043	-0.095	-0.095	0.000	0.000	0.000	0.000
509	A	533	ILE	0	0.003	-0.005	36.760	0.034	0.034	0.000	0.000	0.000	0.000
510	A	534	GLY	0	0.007	0.003	33.296	0.003	0.003	0.000	0.000	0.000	0.000
511	A	535	ARG	1	0.876	0.928	31.819	9.607	9.607	0.000	0.000	0.000	0.000
512	A	536	ALA	0	0.029	0.019	35.303	0.031	0.031	0.000	0.000	0.000	0.000
513	A	537	ALA	0	-0.042	-0.013	33.041	0.097	0.097	0.000	0.000	0.000	0.000
514	A	538	ARG	1	0.900	0.946	29.780	10.183	10.183	0.000	0.000	0.000	0.000
515	A	539	ASN	0	0.011	0.008	33.937	0.114	0.114	0.000	0.000	0.000	0.000
516	A	540	ALA	0	0.005	-0.002	37.245	0.019	0.019	0.000	0.000	0.000	0.000
517	A	541	ARG	1	0.814	0.898	38.236	7.500	7.500	0.000	0.000	0.000	0.000
518	A	542	GLY	0	0.028	0.032	39.422	0.174	0.174	0.000	0.000	0.000	0.000
519	A	543	GLU	-1	-0.813	-0.891	40.456	-6.817	-6.817	0.000	0.000	0.000	0.000
520	A	544	VAL	0	-0.011	-0.018	40.032	-0.117	-0.117	0.000	0.000	0.000	0.000
521	A	545	TRP	0	-0.068	-0.046	43.271	0.164	0.164	0.000	0.000	0.000	0.000
522	A	546	LEU	0	0.003	-0.003	43.389	-0.040	-0.040	0.000	0.000	0.000	0.000
523	A	547	TYR	0	-0.020	-0.043	47.387	0.062	0.062	0.000	0.000	0.000	0.000
524	A	548	ALA	0	-0.004	-0.010	50.556	-0.047	-0.047	0.000	0.000	0.000	0.000
525	A	549	ASP	-1	-0.815	-0.854	52.435	-5.686	-5.686	0.000	0.000	0.000	0.000
526	A	550	ARG	1	0.919	0.950	53.369	5.776	5.776	0.000	0.000	0.000	0.000
527	A	551	VAL	0	0.050	0.021	47.839	-0.085	-0.085	0.000	0.000	0.000	0.000
528	A	552	SER	0	0.032	0.014	46.486	0.031	0.031	0.000	0.000	0.000	0.000
529	A	553	GLU	-1	-0.794	-0.900	43.837	-7.226	-7.226	0.000	0.000	0.000	0.000
530	A	554	ALA	0	-0.022	-0.008	42.128	-0.166	-0.166	0.000	0.000	0.000	0.000
531	A	555	MET	0	-0.007	0.014	42.029	-0.142	-0.142	0.000	0.000	0.000	0.000
532	A	556	GLN	0	-0.022	-0.015	43.560	0.006	0.006	0.000	0.000	0.000	0.000
533	A	557	ARG	1	0.835	0.898	39.544	7.469	7.469	0.000	0.000	0.000	0.000
534	A	558	ALA	0	-0.008	0.000	38.794	-0.201	-0.201	0.000	0.000	0.000	0.000
535	A	559	ILE	0	-0.015	0.007	39.378	-0.154	-0.154	0.000	0.000	0.000	0.000
536	A	560	GLU	-1	-0.800	-0.883	40.453	-7.553	-7.553	0.000	0.000	0.000	0.000
537	A	561	GLU	-1	-0.743	-0.824	32.756	-9.730	-9.730	0.000	0.000	0.000	0.000
538	A	562	THR	0	-0.037	-0.039	35.863	-0.285	-0.285	0.000	0.000	0.000	0.000
539	A	563	ASN	0	-0.051	-0.020	37.253	-0.108	-0.108	0.000	0.000	0.000	0.000
540	A	564	ARG	1	0.780	0.828	31.012	9.694	9.694	0.000	0.000	0.000	0.000
541	A	565	ARG	1	0.777	0.862	30.886	9.831	9.831	0.000	0.000	0.000	0.000
542	A	566	ARG	1	0.849	0.922	33.878	7.885	7.885	0.000	0.000	0.000	0.000
543	A	567	ALA	0	0.061	0.027	36.392	-0.036	-0.036	0.000	0.000	0.000	0.000
544	A	568	LEU	0	-0.025	-0.008	31.641	-0.030	-0.030	0.000	0.000	0.000	0.000
545	A	569	GLN	0	0.005	-0.009	31.295	0.088	0.088	0.000	0.000	0.000	0.000
546	A	570	GLU	-1	-0.825	-0.913	33.009	-7.994	-7.994	0.000	0.000	0.000	0.000
547	A	571	ALA	0	-0.005	0.007	35.311	0.081	0.081	0.000	0.000	0.000	0.000
548	A	572	TYR	0	0.036	0.012	25.907	-0.062	-0.062	0.000	0.000	0.000	0.000
549	A	573	ASN	0	-0.024	-0.027	32.534	-0.392	-0.392	0.000	0.000	0.000	0.000
550	A	574	LEU	0	0.003	0.010	34.074	0.061	0.061	0.000	0.000	0.000	0.000
551	A	575	GLU	-1	-0.949	-0.974	31.556	-9.731	-9.731	0.000	0.000	0.000	0.000
552	A	576	HIS	1	0.753	0.865	29.142	10.132	10.132	0.000	0.000	0.000	0.000
553	A	577	GLY	0	0.018	0.027	32.697	-0.101	-0.101	0.000	0.000	0.000	0.000
554	A	578	ILE	0	-0.052	-0.022	29.740	-0.010	-0.010	0.000	0.000	0.000	0.000
555	A	579	THR	0	-0.001	-0.007	34.192	0.250	0.250	0.000	0.000	0.000	0.000
556	A	580	PRO	0	-0.038	-0.022	34.887	-0.144	-0.144	0.000	0.000	0.000	0.000
557	A	581	GLU	-1	-0.928	-0.965	34.336	-8.682	-8.682	0.000	0.000	0.000	0.000
558	A	582	THR	0	-0.065	-0.047	34.656	-0.192	-0.192	0.000	0.000	0.000	0.000
559	A	583	VAL	-1	-0.914	-0.937	31.286	-9.489	-9.489	0.000	0.000	0.000	0.000

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