FMO DATABASE

FMODB ID: QMQNY

Calculation Name: 6WGD-B-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

Ligand 3-letter code: EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6WGD

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-04

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	465
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9516274.847317
FMO2-HF: Nuclear repulsion	9330209.660055
FMO2-HF: Total energy	-186065.187262
FMO2-MP2: Total energy	-186607.576003

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:5:THR)

Summations of interaction energy for fragment #1(A:5: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.
-215.518	-207.696	1.929	-4.452	-5.3	-0.028

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.836 / q_NPA : 0.908

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	7	LYS	1	0.880	0.958	2.684	30.521	34.568	0.823	-2.103	-2.767	0.000
4	A	8	PHE	0	0.034	0.015	2.506	-20.945	-17.666	1.102	-2.273	-2.108	-0.028
5	A	9	PRO	0	0.028	0.015	4.907	-1.118	-1.037	-0.001	-0.001	-0.078	0.000
396	A	400	ARG	1	0.850	0.927	3.400	41.684	42.023	0.006	-0.068	-0.278	0.000
400	A	404	ALA	0	-0.085	-0.037	4.427	-1.876	-1.800	-0.001	-0.007	-0.069	0.000
6	A	10	GLU	-1	-0.815	-0.899	6.683	-25.919	-25.919	0.000	0.000	0.000	0.000
7	A	11	GLY	0	-0.019	-0.015	9.127	0.759	0.759	0.000	0.000	0.000	0.000
8	A	12	PHE	0	-0.002	0.014	9.847	1.113	1.113	0.000	0.000	0.000	0.000
9	A	13	LEU	0	0.015	-0.001	11.927	0.507	0.507	0.000	0.000	0.000	0.000
10	A	14	TRP	0	-0.014	-0.021	9.271	0.893	0.893	0.000	0.000	0.000	0.000
11	A	15	GLY	0	0.048	0.020	15.323	0.770	0.770	0.000	0.000	0.000	0.000
12	A	16	GLY	0	0.000	0.001	18.971	-0.437	-0.437	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.015	-0.004	21.645	0.222	0.222	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.032	-0.014	24.449	0.119	0.119	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.052	0.026	28.284	-0.093	-0.093	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.030	0.016	31.444	0.095	0.095	0.000	0.000	0.000	0.000
17	A	21	ASN	0	-0.052	-0.053	34.384	0.151	0.151	0.000	0.000	0.000	0.000
18	A	22	GLN	0	-0.032	-0.019	31.777	0.024	0.024	0.000	0.000	0.000	0.000
19	A	23	VAL	0	0.012	-0.005	31.217	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.800	-0.866	34.597	-8.205	-8.205	0.000	0.000	0.000	0.000
21	A	25	GLY	0	0.051	0.040	37.058	0.104	0.104	0.000	0.000	0.000	0.000
22	A	26	ALA	0	0.024	-0.004	40.410	0.008	0.008	0.000	0.000	0.000	0.000
23	A	27	TYR	0	0.003	0.009	43.267	0.061	0.061	0.000	0.000	0.000	0.000
24	A	28	ASN	0	0.030	0.023	44.183	-0.066	-0.066	0.000	0.000	0.000	0.000
25	A	29	VAL	0	-0.010	-0.008	44.922	0.139	0.139	0.000	0.000	0.000	0.000
26	A	30	GLY	0	0.033	0.023	45.280	-0.157	-0.157	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.009	0.000	46.747	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	32	LYS	1	0.719	0.856	41.793	7.181	7.181	0.000	0.000	0.000	0.000
29	A	33	GLY	0	0.033	0.027	45.911	0.121	0.121	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.016	-0.008	45.508	-0.142	-0.142	0.000	0.000	0.000	0.000
31	A	35	SER	0	-0.001	-0.021	41.610	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	36	THR	0	0.015	-0.004	40.220	0.115	0.115	0.000	0.000	0.000	0.000
33	A	37	ALA	0	0.062	0.050	39.212	0.066	0.066	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.795	-0.863	41.282	-7.131	-7.131	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.036	0.025	44.382	0.129	0.129	0.000	0.000	0.000	0.000
36	A	40	SER	0	0.017	-0.002	41.988	0.077	0.077	0.000	0.000	0.000	0.000
37	A	41	PRO	0	-0.012	-0.010	42.696	-0.211	-0.211	0.000	0.000	0.000	0.000
38	A	42	ASN	0	0.013	0.009	43.461	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	43	GLY	0	0.020	0.010	39.531	-0.132	-0.132	0.000	0.000	0.000	0.000
40	A	44	VAL	0	-0.019	-0.022	37.015	0.167	0.167	0.000	0.000	0.000	0.000
41	A	45	MET	0	-0.073	-0.029	36.581	0.027	0.027	0.000	0.000	0.000	0.000
42	A	46	TYR	0	-0.036	-0.016	39.792	0.185	0.185	0.000	0.000	0.000	0.000
43	A	47	PRO	0	-0.033	-0.013	43.530	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	48	PHE	0	-0.020	-0.003	46.088	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	49	ASP	-1	-0.820	-0.900	47.197	-6.012	-6.012	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.850	-0.921	49.513	-6.149	-6.149	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.037	-0.030	51.909	0.063	0.063	0.000	0.000	0.000	0.000
48	A	52	MET	0	-0.094	-0.051	48.821	0.001	0.001	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.928	-0.954	52.144	-5.656	-5.656	0.000	0.000	0.000	0.000
50	A	54	SER	0	-0.027	-0.008	49.469	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	55	LEU	0	-0.030	-0.019	45.768	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	56	ASN	0	0.006	0.000	42.900	-0.274	-0.274	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.014	0.007	39.861	0.009	0.009	0.000	0.000	0.000	0.000
54	A	58	TYR	0	0.008	-0.025	36.615	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	59	HIS	1	0.790	0.897	40.426	6.758	6.758	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.875	-0.940	42.114	-6.930	-6.930	0.000	0.000	0.000	0.000
57	A	61	GLY	0	-0.025	0.006	37.930	-0.129	-0.129	0.000	0.000	0.000	0.000
58	A	62	ILE	0	-0.022	-0.012	32.595	0.064	0.064	0.000	0.000	0.000	0.000
59	A	63	ASP	-1	-0.770	-0.863	37.047	-7.593	-7.593	0.000	0.000	0.000	0.000
60	A	64	PHE	0	0.029	0.024	30.477	0.003	0.003	0.000	0.000	0.000	0.000
61	A	65	TYR	0	-0.002	-0.007	35.899	0.008	0.008	0.000	0.000	0.000	0.000
62	A	66	HIS	1	0.774	0.847	38.395	7.417	7.417	0.000	0.000	0.000	0.000
63	A	67	ARG	1	0.917	0.965	35.630	8.106	8.106	0.000	0.000	0.000	0.000
64	A	68	TYR	0	0.043	0.038	32.850	-0.115	-0.115	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.860	0.909	31.901	8.105	8.105	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.937	-0.954	32.143	-8.781	-8.781	0.000	0.000	0.000	0.000
67	A	71	ASP	-1	-0.755	-0.866	30.350	-9.576	-9.576	0.000	0.000	0.000	0.000
68	A	72	ILE	0	0.017	0.005	27.075	-0.441	-0.441	0.000	0.000	0.000	0.000
69	A	73	ALA	0	-0.016	0.009	26.802	-0.403	-0.403	0.000	0.000	0.000	0.000
70	A	74	LEU	0	0.001	-0.002	26.719	-0.378	-0.378	0.000	0.000	0.000	0.000
71	A	75	PHE	0	0.006	-0.008	23.629	-0.483	-0.483	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.025	0.018	22.199	-0.666	-0.666	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.839	-0.869	22.374	-11.570	-11.570	0.000	0.000	0.000	0.000
74	A	78	MET	0	-0.052	-0.024	20.061	-0.577	-0.577	0.000	0.000	0.000	0.000
75	A	79	GLY	0	0.010	0.008	18.325	-0.867	-0.867	0.000	0.000	0.000	0.000
76	A	80	PHE	0	-0.043	-0.037	17.677	-0.787	-0.787	0.000	0.000	0.000	0.000
77	A	81	LYS	1	0.928	0.978	13.296	19.231	19.231	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.031	0.018	17.936	0.433	0.433	0.000	0.000	0.000	0.000
79	A	83	PHE	0	-0.008	-0.020	20.354	-0.122	-0.122	0.000	0.000	0.000	0.000
80	A	84	ARG	1	0.793	0.895	23.267	11.965	11.965	0.000	0.000	0.000	0.000
81	A	85	THR	0	0.007	0.005	24.915	0.161	0.161	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.033	-0.046	28.673	-0.233	-0.233	0.000	0.000	0.000	0.000
83	A	87	ILE	0	0.002	0.015	31.600	0.015	0.015	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.031	0.015	34.766	0.054	0.054	0.000	0.000	0.000	0.000
85	A	89	TRP	0	0.063	0.025	37.781	0.122	0.122	0.000	0.000	0.000	0.000
86	A	90	THR	0	0.003	0.007	39.845	0.092	0.092	0.000	0.000	0.000	0.000
87	A	91	ARG	1	0.768	0.865	39.591	7.748	7.748	0.000	0.000	0.000	0.000
88	A	92	ILE	0	-0.004	0.015	39.171	0.104	0.104	0.000	0.000	0.000	0.000
89	A	93	PHE	0	0.000	0.007	42.089	0.092	0.092	0.000	0.000	0.000	0.000
90	A	94	PRO	0	-0.027	-0.004	45.115	-0.048	-0.048	0.000	0.000	0.000	0.000
91	A	95	ASN	0	-0.063	-0.060	47.141	0.026	0.026	0.000	0.000	0.000	0.000
92	A	96	GLY	0	-0.004	-0.028	45.455	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.785	-0.856	45.987	-6.196	-6.196	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.779	-0.869	48.029	-6.353	-6.353	0.000	0.000	0.000	0.000
95	A	99	THR	0	-0.038	-0.062	48.424	-0.101	-0.101	0.000	0.000	0.000	0.000
96	A	100	GLU	-1	-0.867	-0.901	48.422	-6.223	-6.223	0.000	0.000	0.000	0.000
97	A	101	PRO	0	-0.030	0.002	44.060	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	102	ASN	0	-0.024	-0.024	45.449	0.048	0.048	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.770	-0.869	44.230	-7.191	-7.191	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.932	-0.968	43.868	-6.638	-6.638	0.000	0.000	0.000	0.000
101	A	105	GLY	0	-0.029	-0.014	41.950	-0.158	-0.158	0.000	0.000	0.000	0.000
102	A	106	LEU	0	-0.019	-0.015	39.790	-0.238	-0.238	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.815	-0.889	39.009	-7.626	-7.626	0.000	0.000	0.000	0.000
104	A	108	PHE	0	-0.037	-0.009	35.979	-0.151	-0.151	0.000	0.000	0.000	0.000
105	A	109	TYR	0	0.006	-0.047	34.256	-0.149	-0.149	0.000	0.000	0.000	0.000
106	A	110	ASP	-1	-0.766	-0.853	34.326	-8.371	-8.371	0.000	0.000	0.000	0.000
107	A	111	ARG	1	0.802	0.892	34.740	7.349	7.349	0.000	0.000	0.000	0.000
108	A	112	LEU	0	-0.032	-0.005	31.293	-0.196	-0.196	0.000	0.000	0.000	0.000
109	A	113	PHE	0	0.018	-0.010	29.927	-0.361	-0.361	0.000	0.000	0.000	0.000
110	A	114	ASP	-1	-0.819	-0.899	29.850	-9.073	-9.073	0.000	0.000	0.000	0.000
111	A	115	GLU	-1	-0.826	-0.887	30.933	-9.194	-9.194	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.004	-0.011	25.752	-0.250	-0.250	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.020	0.019	25.680	-0.389	-0.389	0.000	0.000	0.000	0.000
114	A	118	LYS	1	0.780	0.892	27.005	9.322	9.322	0.000	0.000	0.000	0.000
115	A	119	TYR	0	-0.045	-0.031	24.659	0.131	0.131	0.000	0.000	0.000	0.000
116	A	120	ASN	0	-0.084	-0.042	22.025	-0.377	-0.377	0.000	0.000	0.000	0.000
117	A	121	ILE	0	-0.033	0.001	21.493	-0.554	-0.554	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.852	-0.948	20.334	-12.246	-12.246	0.000	0.000	0.000	0.000
119	A	123	PRO	0	-0.020	-0.003	22.793	-0.230	-0.230	0.000	0.000	0.000	0.000
120	A	124	VAL	0	-0.028	-0.016	21.433	-0.044	-0.044	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.025	0.010	24.845	0.137	0.137	0.000	0.000	0.000	0.000
122	A	126	THR	0	-0.059	-0.026	28.035	-0.146	-0.146	0.000	0.000	0.000	0.000
123	A	127	ILE	0	0.009	0.003	29.763	0.250	0.250	0.000	0.000	0.000	0.000
124	A	128	SER	0	0.001	0.008	33.062	0.350	0.350	0.000	0.000	0.000	0.000
125	A	129	HIS	0	0.033	-0.003	28.860	0.037	0.037	0.000	0.000	0.000	0.000
126	A	130	TYR	0	0.049	0.013	31.453	0.139	0.139	0.000	0.000	0.000	0.000
127	A	131	GLU	-1	-0.723	-0.812	35.135	-8.599	-8.599	0.000	0.000	0.000	0.000
128	A	132	MET	0	-0.001	0.018	38.853	0.057	0.057	0.000	0.000	0.000	0.000
129	A	133	PRO	0	0.026	0.002	41.049	0.083	0.083	0.000	0.000	0.000	0.000
130	A	134	LEU	0	-0.011	-0.005	44.637	0.045	0.045	0.000	0.000	0.000	0.000
131	A	135	GLY	0	0.042	0.024	47.307	0.125	0.125	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.020	-0.008	44.404	0.122	0.122	0.000	0.000	0.000	0.000
133	A	137	ILE	0	-0.036	-0.001	44.697	0.050	0.050	0.000	0.000	0.000	0.000
134	A	138	LYS	1	0.811	0.876	48.657	6.108	6.108	0.000	0.000	0.000	0.000
135	A	139	LYS	1	0.811	0.911	51.708	5.981	5.981	0.000	0.000	0.000	0.000
136	A	140	TYR	0	-0.082	-0.070	49.474	0.124	0.124	0.000	0.000	0.000	0.000
137	A	141	GLY	0	0.047	0.031	50.423	0.018	0.018	0.000	0.000	0.000	0.000
138	A	142	GLY	0	-0.009	-0.003	46.180	-0.078	-0.078	0.000	0.000	0.000	0.000
139	A	143	TRP	0	0.023	-0.009	39.831	0.082	0.082	0.000	0.000	0.000	0.000
140	A	144	LYS	1	0.872	0.948	44.338	6.262	6.262	0.000	0.000	0.000	0.000
141	A	145	ASN	0	-0.050	-0.027	46.943	0.049	0.049	0.000	0.000	0.000	0.000
142	A	146	ARG	1	0.878	0.898	44.488	6.795	6.795	0.000	0.000	0.000	0.000
143	A	147	LYS	1	0.850	0.915	46.378	6.236	6.236	0.000	0.000	0.000	0.000
144	A	148	VAL	0	0.029	0.014	42.982	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	149	ILE	0	-0.009	0.005	41.410	-0.147	-0.147	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.800	-0.884	42.479	-6.717	-6.717	0.000	0.000	0.000	0.000
147	A	151	CYS	0	-0.086	-0.036	44.387	0.036	0.036	0.000	0.000	0.000	0.000
148	A	152	TYR	0	-0.004	-0.021	34.288	-0.058	-0.058	0.000	0.000	0.000	0.000
149	A	153	GLU	-1	-0.850	-0.910	39.601	-7.604	-7.604	0.000	0.000	0.000	0.000
150	A	154	HIS	0	-0.036	-0.018	40.423	-0.192	-0.192	0.000	0.000	0.000	0.000
151	A	155	TYR	0	-0.013	-0.004	36.386	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	156	ALA	0	0.014	0.003	36.064	-0.132	-0.132	0.000	0.000	0.000	0.000
153	A	157	LYS	1	0.873	0.925	36.834	7.649	7.649	0.000	0.000	0.000	0.000
154	A	158	THR	0	-0.023	0.002	38.944	0.027	0.027	0.000	0.000	0.000	0.000
155	A	159	VAL	0	-0.009	-0.012	34.871	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	160	PHE	0	-0.009	0.001	31.245	-0.159	-0.159	0.000	0.000	0.000	0.000
157	A	161	THR	0	-0.027	-0.038	35.051	-0.068	-0.068	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.697	0.815	37.578	7.511	7.511	0.000	0.000	0.000	0.000
159	A	163	TYR	0	-0.012	-0.031	32.694	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.882	0.932	31.992	8.018	8.018	0.000	0.000	0.000	0.000
161	A	165	GLU	-1	-0.892	-0.924	31.199	-9.091	-9.091	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.756	0.859	29.739	8.526	8.526	0.000	0.000	0.000	0.000
163	A	167	VAL	0	0.021	0.012	27.605	-0.309	-0.309	0.000	0.000	0.000	0.000
164	A	168	LYS	1	0.980	1.020	20.519	13.603	13.603	0.000	0.000	0.000	0.000
165	A	169	TYR	0	-0.015	-0.014	18.561	-0.131	-0.131	0.000	0.000	0.000	0.000
166	A	170	TRP	0	0.059	0.011	24.399	0.339	0.339	0.000	0.000	0.000	0.000
167	A	171	MET	0	-0.048	-0.003	23.962	-0.467	-0.467	0.000	0.000	0.000	0.000
168	A	172	THR	0	-0.016	-0.001	27.888	0.207	0.207	0.000	0.000	0.000	0.000
169	A	173	PHE	0	0.017	0.004	30.828	0.356	0.356	0.000	0.000	0.000	0.000
170	A	174	ASN	0	0.053	0.024	28.426	-0.690	-0.690	0.000	0.000	0.000	0.000
171	A	175	GLU	-1	-0.896	-0.968	29.226	-9.843	-9.843	0.000	0.000	0.000	0.000
172	A	176	ILE	0	0.014	0.016	30.558	0.279	0.279	0.000	0.000	0.000	0.000
173	A	177	ASN	0	-0.003	-0.011	32.090	0.429	0.429	0.000	0.000	0.000	0.000
174	A	178	MET	0	0.040	0.036	33.264	0.334	0.334	0.000	0.000	0.000	0.000
175	A	179	VAL	0	-0.034	-0.017	35.415	0.268	0.268	0.000	0.000	0.000	0.000
176	A	180	LEU	0	-0.020	-0.021	36.608	0.270	0.270	0.000	0.000	0.000	0.000
177	A	181	HIS	0	-0.086	-0.039	34.306	-0.160	-0.160	0.000	0.000	0.000	0.000
178	A	182	ALA	0	0.070	0.036	38.433	0.137	0.137	0.000	0.000	0.000	0.000
179	A	183	PRO	0	0.001	0.000	40.014	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	184	PHE	0	-0.001	0.013	42.108	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	185	THR	0	0.006	-0.009	37.714	0.102	0.102	0.000	0.000	0.000	0.000
182	A	186	GLY	0	-0.016	0.001	37.404	-0.144	-0.144	0.000	0.000	0.000	0.000
183	A	187	GLY	0	0.032	0.001	38.330	-0.102	-0.102	0.000	0.000	0.000	0.000
184	A	188	GLY	0	0.020	0.000	41.255	0.161	0.161	0.000	0.000	0.000	0.000
185	A	189	LEU	0	-0.082	-0.043	43.834	0.196	0.196	0.000	0.000	0.000	0.000
186	A	190	VAL	0	0.032	0.015	46.153	-0.059	-0.059	0.000	0.000	0.000	0.000
187	A	191	PHE	0	-0.074	-0.049	45.274	0.021	0.021	0.000	0.000	0.000	0.000
188	A	192	GLU	-1	-0.851	-0.927	50.992	-5.593	-5.593	0.000	0.000	0.000	0.000
189	A	193	GLU	-1	-0.964	-0.985	54.411	-5.490	-5.490	0.000	0.000	0.000	0.000
190	A	194	GLY	0	-0.037	-0.020	56.286	0.075	0.075	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.830	-0.900	50.550	-6.253	-6.253	0.000	0.000	0.000	0.000
192	A	196	ASN	0	-0.017	-0.009	49.830	-0.174	-0.174	0.000	0.000	0.000	0.000
193	A	197	LYS	1	1.008	0.990	47.342	6.225	6.225	0.000	0.000	0.000	0.000
194	A	198	LEU	0	0.022	0.022	44.254	-0.146	-0.146	0.000	0.000	0.000	0.000
195	A	199	ASN	0	0.049	0.023	45.193	-0.218	-0.218	0.000	0.000	0.000	0.000
196	A	200	ALA	0	0.014	0.017	46.442	-0.092	-0.092	0.000	0.000	0.000	0.000
197	A	201	MET	0	-0.022	-0.003	41.998	-0.117	-0.117	0.000	0.000	0.000	0.000
198	A	202	TYR	0	0.022	0.000	38.867	-0.150	-0.150	0.000	0.000	0.000	0.000
199	A	203	GLN	0	-0.017	-0.008	42.233	-0.055	-0.055	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.011	0.000	42.146	-0.061	-0.061	0.000	0.000	0.000	0.000
201	A	205	ALA	0	0.008	-0.003	38.038	-0.136	-0.136	0.000	0.000	0.000	0.000
202	A	206	HIS	0	-0.013	0.010	38.419	-0.343	-0.343	0.000	0.000	0.000	0.000
203	A	207	HIS	0	-0.002	-0.017	39.990	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	208	LEU	0	0.019	0.019	36.720	-0.057	-0.057	0.000	0.000	0.000	0.000
205	A	209	PHE	0	-0.019	-0.010	33.055	-0.247	-0.247	0.000	0.000	0.000	0.000
206	A	210	VAL	0	0.008	0.005	36.074	-0.146	-0.146	0.000	0.000	0.000	0.000
207	A	211	ALA	0	0.017	0.009	38.258	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	212	SER	0	0.025	0.026	32.169	-0.226	-0.226	0.000	0.000	0.000	0.000
209	A	213	ALA	0	0.000	0.011	33.571	-0.202	-0.202	0.000	0.000	0.000	0.000
210	A	214	LEU	0	0.002	-0.009	34.957	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	215	ALA	0	0.020	0.008	33.872	0.049	0.049	0.000	0.000	0.000	0.000
212	A	216	VAL	0	-0.023	-0.014	29.831	-0.115	-0.115	0.000	0.000	0.000	0.000
213	A	217	LYS	1	0.832	0.916	32.256	7.585	7.585	0.000	0.000	0.000	0.000
214	A	218	ALA	0	-0.045	-0.036	35.064	0.002	0.002	0.000	0.000	0.000	0.000
215	A	219	GLY	0	0.059	0.014	32.340	0.100	0.100	0.000	0.000	0.000	0.000
216	A	220	HIS	1	0.821	0.892	27.247	10.221	10.221	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.905	-0.933	31.834	-7.926	-7.926	0.000	0.000	0.000	0.000
218	A	222	ILE	0	-0.049	-0.017	35.056	0.129	0.129	0.000	0.000	0.000	0.000
219	A	223	ILE	0	-0.023	-0.005	29.598	0.056	0.056	0.000	0.000	0.000	0.000
220	A	224	PRO	0	0.001	0.002	30.260	-0.286	-0.286	0.000	0.000	0.000	0.000
221	A	225	ASP	-1	-0.908	-0.958	25.445	-11.363	-11.363	0.000	0.000	0.000	0.000
222	A	226	ALA	0	-0.007	0.019	24.965	-0.616	-0.616	0.000	0.000	0.000	0.000
223	A	227	LYS	1	0.788	0.891	21.369	12.191	12.191	0.000	0.000	0.000	0.000
224	A	228	ILE	0	0.002	0.005	24.544	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.044	0.020	24.568	-0.060	-0.060	0.000	0.000	0.000	0.000
226	A	230	CYS	0	-0.050	-0.016	25.319	0.392	0.392	0.000	0.000	0.000	0.000
227	A	231	MET	0	-0.036	-0.001	24.930	-0.384	-0.384	0.000	0.000	0.000	0.000
228	A	232	ILE	0	-0.026	-0.012	23.766	0.478	0.478	0.000	0.000	0.000	0.000
229	A	233	ALA	0	0.081	0.043	24.885	-0.510	-0.510	0.000	0.000	0.000	0.000
230	A	234	ALA	0	-0.036	-0.009	22.613	0.264	0.264	0.000	0.000	0.000	0.000
231	A	235	THR	0	-0.013	-0.015	24.651	-0.071	-0.071	0.000	0.000	0.000	0.000
232	A	236	THR	0	-0.019	-0.009	21.536	0.442	0.442	0.000	0.000	0.000	0.000
233	A	237	THR	0	-0.062	-0.043	24.755	0.287	0.287	0.000	0.000	0.000	0.000
234	A	238	TYR	0	-0.041	-0.037	21.752	-0.157	-0.157	0.000	0.000	0.000	0.000
235	A	239	PRO	0	-0.002	-0.003	27.636	0.368	0.368	0.000	0.000	0.000	0.000
236	A	240	MET	0	0.008	0.007	30.288	-0.227	-0.227	0.000	0.000	0.000	0.000
237	A	241	THR	0	-0.041	-0.032	32.693	0.021	0.021	0.000	0.000	0.000	0.000
238	A	242	PRO	0	-0.003	-0.015	31.890	-0.078	-0.078	0.000	0.000	0.000	0.000
239	A	243	LYS	1	0.854	0.937	33.245	8.074	8.074	0.000	0.000	0.000	0.000
240	A	244	PRO	0	0.008	0.000	34.968	-0.218	-0.218	0.000	0.000	0.000	0.000
241	A	245	GLU	-1	-0.799	-0.905	35.830	-8.123	-8.123	0.000	0.000	0.000	0.000
242	A	246	ASP	-1	-0.713	-0.830	33.879	-8.968	-8.968	0.000	0.000	0.000	0.000
243	A	247	VAL	0	-0.014	-0.007	30.325	-0.233	-0.233	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.027	-0.014	31.969	-0.187	-0.187	0.000	0.000	0.000	0.000
245	A	249	ALA	0	0.016	0.002	34.295	-0.033	-0.033	0.000	0.000	0.000	0.000
246	A	250	ALA	0	0.011	0.008	29.365	-0.029	-0.029	0.000	0.000	0.000	0.000
247	A	251	MET	0	-0.018	-0.014	29.457	-0.113	-0.113	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-0.899	-0.938	30.818	-8.785	-8.785	0.000	0.000	0.000	0.000
249	A	253	ASN	0	-0.053	-0.034	30.431	0.407	0.407	0.000	0.000	0.000	0.000
250	A	254	GLU	-1	-0.794	-0.884	25.427	-12.480	-12.480	0.000	0.000	0.000	0.000
251	A	255	ARG	1	0.893	0.936	29.064	9.447	9.447	0.000	0.000	0.000	0.000
252	A	256	ARG	1	0.845	0.922	31.474	8.950	8.950	0.000	0.000	0.000	0.000
253	A	257	THR	0	0.051	0.016	26.624	0.307	0.307	0.000	0.000	0.000	0.000
254	A	258	LEU	0	-0.014	-0.015	24.991	0.020	0.020	0.000	0.000	0.000	0.000
255	A	259	PHE	0	0.001	0.004	28.872	0.078	0.078	0.000	0.000	0.000	0.000
256	A	260	PHE	0	0.020	0.010	30.479	0.129	0.129	0.000	0.000	0.000	0.000
257	A	261	SER	0	0.078	0.029	26.061	0.016	0.016	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.805	-0.845	28.151	-10.730	-10.730	0.000	0.000	0.000	0.000
259	A	263	VAL	0	-0.024	-0.010	30.117	0.067	0.067	0.000	0.000	0.000	0.000
260	A	264	GLN	0	0.002	-0.008	29.241	-0.066	-0.066	0.000	0.000	0.000	0.000
261	A	265	ALA	0	0.005	0.014	25.370	-0.041	-0.041	0.000	0.000	0.000	0.000
262	A	266	ARG	1	0.860	0.922	26.112	11.127	11.127	0.000	0.000	0.000	0.000
263	A	267	GLY	0	0.072	0.051	29.578	0.213	0.213	0.000	0.000	0.000	0.000
264	A	268	ALA	0	-0.020	-0.024	32.777	0.314	0.314	0.000	0.000	0.000	0.000
265	A	269	TYR	0	0.045	0.004	34.386	-0.265	-0.265	0.000	0.000	0.000	0.000
266	A	270	PRO	0	0.005	0.014	33.511	0.178	0.178	0.000	0.000	0.000	0.000
267	A	271	GLY	0	0.012	-0.013	35.749	0.199	0.199	0.000	0.000	0.000	0.000
268	A	272	TYR	0	-0.041	-0.059	31.540	0.287	0.287	0.000	0.000	0.000	0.000
269	A	273	MET	0	0.037	0.033	35.967	0.092	0.092	0.000	0.000	0.000	0.000
270	A	274	LYS	1	0.929	0.981	38.705	8.059	8.059	0.000	0.000	0.000	0.000
271	A	275	ARG	1	0.796	0.873	40.915	7.602	7.602	0.000	0.000	0.000	0.000
272	A	276	PHE	0	0.041	0.017	40.092	0.182	0.182	0.000	0.000	0.000	0.000
273	A	277	PHE	0	0.009	-0.008	39.734	0.127	0.127	0.000	0.000	0.000	0.000
274	A	278	LYS	1	0.958	0.998	44.415	6.803	6.803	0.000	0.000	0.000	0.000
275	A	279	GLU	-1	-0.882	-0.930	44.372	-6.995	-6.995	0.000	0.000	0.000	0.000
276	A	280	ASN	0	-0.047	-0.009	43.674	0.131	0.131	0.000	0.000	0.000	0.000
277	A	281	GLY	0	-0.004	0.002	47.458	0.058	0.058	0.000	0.000	0.000	0.000
278	A	282	ILE	0	-0.048	-0.021	43.779	0.043	0.043	0.000	0.000	0.000	0.000
279	A	283	THR	0	-0.066	-0.041	47.814	0.084	0.084	0.000	0.000	0.000	0.000
280	A	284	ILE	0	-0.030	-0.012	42.476	-0.043	-0.043	0.000	0.000	0.000	0.000
281	A	285	GLU	-1	-0.914	-0.949	46.751	-6.157	-6.157	0.000	0.000	0.000	0.000
282	A	286	MET	0	-0.057	-0.029	42.940	-0.208	-0.208	0.000	0.000	0.000	0.000
283	A	287	ALA	0	-0.016	-0.009	46.094	0.161	0.161	0.000	0.000	0.000	0.000
284	A	288	GLU	-1	-0.920	-0.966	46.027	-6.362	-6.362	0.000	0.000	0.000	0.000
285	A	289	GLY	0	0.050	0.027	44.585	-0.074	-0.074	0.000	0.000	0.000	0.000
286	A	290	ASP	-1	-0.738	-0.834	42.035	-7.288	-7.288	0.000	0.000	0.000	0.000
287	A	291	GLU	-1	-0.980	-0.986	40.181	-7.695	-7.695	0.000	0.000	0.000	0.000
288	A	292	ASP	-1	-0.854	-0.929	38.803	-7.610	-7.610	0.000	0.000	0.000	0.000
289	A	293	ILE	0	-0.030	-0.012	38.097	-0.237	-0.237	0.000	0.000	0.000	0.000
290	A	294	LEU	0	-0.022	-0.021	35.789	-0.269	-0.269	0.000	0.000	0.000	0.000
291	A	295	LYS	1	0.838	0.922	32.915	8.854	8.854	0.000	0.000	0.000	0.000
292	A	296	GLU	-1	-0.953	-0.978	33.752	-8.226	-8.226	0.000	0.000	0.000	0.000
293	A	297	ASN	0	-0.091	-0.041	32.817	-0.208	-0.208	0.000	0.000	0.000	0.000
294	A	298	THR	0	-0.015	0.003	28.934	-0.232	-0.232	0.000	0.000	0.000	0.000
295	A	299	VAL	0	-0.009	-0.015	25.548	-0.072	-0.072	0.000	0.000	0.000	0.000
296	A	300	ASP	-1	-0.819	-0.885	23.467	-11.583	-11.583	0.000	0.000	0.000	0.000
297	A	301	TYR	0	-0.048	-0.038	19.915	-0.658	-0.658	0.000	0.000	0.000	0.000
298	A	302	ILE	0	0.001	-0.018	20.553	0.722	0.722	0.000	0.000	0.000	0.000
299	A	303	GLY	0	0.027	0.020	20.298	-0.786	-0.786	0.000	0.000	0.000	0.000
300	A	304	PHE	0	-0.049	-0.036	16.710	0.437	0.437	0.000	0.000	0.000	0.000
301	A	305	SER	0	0.031	0.027	21.015	-0.502	-0.502	0.000	0.000	0.000	0.000
302	A	306	TYR	0	0.010	-0.030	19.325	0.129	0.129	0.000	0.000	0.000	0.000
303	A	307	TYR	0	-0.011	-0.013	21.277	-0.403	-0.403	0.000	0.000	0.000	0.000
304	A	308	MET	0	-0.021	0.022	23.016	0.053	0.053	0.000	0.000	0.000	0.000
305	A	309	SER	0	-0.015	-0.009	22.756	0.257	0.257	0.000	0.000	0.000	0.000
306	A	310	MET	0	-0.026	-0.017	24.545	0.570	0.570	0.000	0.000	0.000	0.000
307	A	311	VAL	0	0.006	-0.006	27.841	-0.281	-0.281	0.000	0.000	0.000	0.000
308	A	312	ALA	0	-0.004	0.013	30.491	0.321	0.321	0.000	0.000	0.000	0.000
309	A	313	SER	0	-0.025	-0.040	33.451	-0.077	-0.077	0.000	0.000	0.000	0.000
310	A	314	THR	0	-0.068	-0.061	36.603	0.189	0.189	0.000	0.000	0.000	0.000
311	A	315	SER	0	0.010	0.016	39.590	0.326	0.326	0.000	0.000	0.000	0.000
312	A	316	PRO	0	0.015	-0.015	41.806	0.004	0.004	0.000	0.000	0.000	0.000
313	A	317	GLU	-1	-0.881	-0.926	44.005	-7.212	-7.212	0.000	0.000	0.000	0.000
314	A	318	ASP	-1	-0.813	-0.891	39.463	-8.124	-8.124	0.000	0.000	0.000	0.000
315	A	319	LEU	0	-0.042	-0.025	40.099	0.003	0.003	0.000	0.000	0.000	0.000
316	A	320	ALA	0	-0.035	-0.008	42.868	0.088	0.088	0.000	0.000	0.000	0.000
317	A	321	LYS	1	0.772	0.873	41.913	7.737	7.737	0.000	0.000	0.000	0.000
318	A	322	THR	0	-0.031	-0.017	44.670	-0.094	-0.094	0.000	0.000	0.000	0.000
319	A	323	GLU	-1	-0.907	-0.938	45.555	-7.042	-7.042	0.000	0.000	0.000	0.000
320	A	324	GLY	0	-0.003	-0.005	42.012	-0.188	-0.188	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.076	-0.042	36.804	0.049	0.049	0.000	0.000	0.000	0.000
322	A	326	LEU	0	0.041	0.020	40.609	0.115	0.115	0.000	0.000	0.000	0.000
323	A	327	LEU	0	-0.055	-0.022	36.908	0.095	0.095	0.000	0.000	0.000	0.000
324	A	328	GLY	0	0.045	0.022	39.032	-0.093	-0.093	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.010	0.001	36.795	-0.197	-0.197	0.000	0.000	0.000	0.000
326	A	330	VAL	0	-0.008	-0.010	33.623	0.147	0.147	0.000	0.000	0.000	0.000
327	A	331	LYS	1	0.888	0.940	31.956	9.588	9.588	0.000	0.000	0.000	0.000
328	A	332	ASN	0	0.049	0.020	26.046	0.339	0.339	0.000	0.000	0.000	0.000
329	A	333	PRO	0	0.009	-0.001	29.888	-0.100	-0.100	0.000	0.000	0.000	0.000
330	A	334	TYR	0	-0.038	-0.016	25.787	0.059	0.059	0.000	0.000	0.000	0.000
331	A	335	LEU	0	-0.037	-0.008	22.998	-0.562	-0.562	0.000	0.000	0.000	0.000
332	A	336	GLU	-1	-0.906	-0.942	25.723	-11.663	-11.663	0.000	0.000	0.000	0.000
333	A	337	SER	0	-0.024	-0.026	26.921	-0.361	-0.361	0.000	0.000	0.000	0.000
334	A	338	SER	0	-0.064	-0.037	28.106	-0.040	-0.040	0.000	0.000	0.000	0.000
335	A	339	GLU	-1	-0.917	-0.961	29.772	-8.913	-8.913	0.000	0.000	0.000	0.000
336	A	340	TRP	0	-0.022	-0.003	31.262	0.417	0.417	0.000	0.000	0.000	0.000
337	A	341	GLY	0	0.061	0.033	31.512	-0.284	-0.284	0.000	0.000	0.000	0.000
338	A	342	TRP	0	-0.010	-0.018	27.500	0.050	0.050	0.000	0.000	0.000	0.000
339	A	343	GLN	0	0.009	-0.006	26.974	0.252	0.252	0.000	0.000	0.000	0.000
340	A	344	ILE	0	-0.004	-0.005	21.378	-0.311	-0.311	0.000	0.000	0.000	0.000
341	A	345	ASP	-1	-0.735	-0.821	20.086	-15.377	-15.377	0.000	0.000	0.000	0.000
342	A	346	PRO	0	0.037	0.032	15.632	-0.066	-0.066	0.000	0.000	0.000	0.000
343	A	347	LYS	1	0.845	0.898	13.051	21.739	21.739	0.000	0.000	0.000	0.000
344	A	348	GLY	0	0.072	0.033	16.702	-0.451	-0.451	0.000	0.000	0.000	0.000
345	A	349	ILE	0	-0.017	0.014	14.014	0.317	0.317	0.000	0.000	0.000	0.000
346	A	350	ARG	1	0.740	0.834	10.156	28.193	28.193	0.000	0.000	0.000	0.000
347	A	351	ILE	0	0.011	0.015	14.450	0.026	0.026	0.000	0.000	0.000	0.000
348	A	352	THR	0	-0.016	-0.007	17.858	0.791	0.791	0.000	0.000	0.000	0.000
349	A	353	LEU	0	-0.026	-0.008	12.415	0.422	0.422	0.000	0.000	0.000	0.000
350	A	354	ASN	0	-0.018	-0.029	12.942	0.105	0.105	0.000	0.000	0.000	0.000
351	A	355	THR	0	-0.016	-0.009	16.288	0.798	0.798	0.000	0.000	0.000	0.000
352	A	356	LEU	0	-0.045	-0.028	19.172	0.828	0.828	0.000	0.000	0.000	0.000
353	A	357	TYR	0	0.042	0.020	14.770	0.776	0.776	0.000	0.000	0.000	0.000
354	A	358	ASP	-1	-0.878	-0.930	17.700	-16.537	-16.537	0.000	0.000	0.000	0.000
355	A	359	ARG	1	0.730	0.865	19.806	12.191	12.191	0.000	0.000	0.000	0.000
356	A	360	TYR	0	-0.026	-0.055	21.759	0.766	0.766	0.000	0.000	0.000	0.000
357	A	361	GLN	0	-0.063	-0.026	18.410	0.444	0.444	0.000	0.000	0.000	0.000
358	A	362	LYS	1	0.819	0.914	19.977	11.907	11.907	0.000	0.000	0.000	0.000
359	A	363	PRO	0	0.025	0.021	16.446	-0.403	-0.403	0.000	0.000	0.000	0.000
360	A	364	LEU	0	0.000	0.003	15.670	1.059	1.059	0.000	0.000	0.000	0.000
361	A	365	PHE	0	0.003	-0.019	16.354	-0.644	-0.644	0.000	0.000	0.000	0.000
362	A	366	ILE	0	0.001	0.022	14.008	0.592	0.592	0.000	0.000	0.000	0.000
363	A	367	VAL	0	0.008	-0.007	17.764	-0.085	-0.085	0.000	0.000	0.000	0.000
364	A	368	GLU	-1	-0.802	-0.886	20.953	-10.946	-10.946	0.000	0.000	0.000	0.000
365	A	369	ASN	0	0.001	-0.001	17.981	-0.954	-0.954	0.000	0.000	0.000	0.000
366	A	370	GLY	0	0.037	0.018	20.630	-0.055	-0.055	0.000	0.000	0.000	0.000
367	A	371	LEU	0	-0.004	0.002	21.922	0.334	0.334	0.000	0.000	0.000	0.000
368	A	372	GLY	0	0.043	0.020	24.381	0.145	0.145	0.000	0.000	0.000	0.000
369	A	373	ALA	0	-0.047	-0.036	28.056	0.182	0.182	0.000	0.000	0.000	0.000
370	A	374	VAL	0	0.049	0.024	29.733	0.104	0.104	0.000	0.000	0.000	0.000
371	A	375	ASP	-1	-0.774	-0.840	29.382	-10.934	-10.934	0.000	0.000	0.000	0.000
372	A	376	VAL	0	0.018	0.009	32.321	0.296	0.296	0.000	0.000	0.000	0.000
373	A	377	VAL	0	-0.026	-0.012	33.478	-0.277	-0.277	0.000	0.000	0.000	0.000
374	A	378	GLU	-1	-0.934	-0.970	33.569	-8.854	-8.854	0.000	0.000	0.000	0.000
375	A	379	GLU	-1	-0.919	-0.961	36.430	-7.359	-7.359	0.000	0.000	0.000	0.000
376	A	380	ASP	-1	-0.910	-0.926	34.427	-9.075	-9.075	0.000	0.000	0.000	0.000
377	A	381	GLY	0	-0.023	-0.009	36.580	-0.040	-0.040	0.000	0.000	0.000	0.000
378	A	382	SER	0	-0.098	-0.063	31.175	-0.327	-0.327	0.000	0.000	0.000	0.000
379	A	383	ILE	0	0.056	0.016	29.346	0.122	0.122	0.000	0.000	0.000	0.000
380	A	384	GLN	0	-0.006	-0.011	28.139	-0.873	-0.873	0.000	0.000	0.000	0.000
381	A	385	ASP	-1	-0.711	-0.813	25.257	-12.334	-12.334	0.000	0.000	0.000	0.000
382	A	386	ASP	-1	-0.793	-0.895	23.434	-13.352	-13.352	0.000	0.000	0.000	0.000
383	A	387	TYR	0	-0.033	-0.036	22.837	-0.717	-0.717	0.000	0.000	0.000	0.000
384	A	388	ARG	1	0.767	0.841	22.340	11.213	11.213	0.000	0.000	0.000	0.000
385	A	389	ILE	0	-0.005	-0.003	18.549	-0.695	-0.695	0.000	0.000	0.000	0.000
386	A	390	ASN	0	-0.015	-0.004	18.256	-1.577	-1.577	0.000	0.000	0.000	0.000
387	A	391	TYR	0	0.020	0.009	18.098	-0.972	-0.972	0.000	0.000	0.000	0.000
388	A	392	LEU	0	0.015	0.017	17.059	-0.765	-0.765	0.000	0.000	0.000	0.000
389	A	393	ARG	1	0.803	0.867	13.711	16.905	16.905	0.000	0.000	0.000	0.000
390	A	394	ASP	-1	-0.829	-0.890	12.881	-20.808	-20.808	0.000	0.000	0.000	0.000
391	A	395	HIS	0	-0.002	-0.018	13.540	-0.776	-0.776	0.000	0.000	0.000	0.000
392	A	396	LEU	0	0.009	0.006	10.864	-1.237	-1.237	0.000	0.000	0.000	0.000
393	A	397	LYS	1	0.834	0.934	8.848	22.208	22.208	0.000	0.000	0.000	0.000
394	A	398	GLU	-1	-0.760	-0.870	8.836	-26.884	-26.884	0.000	0.000	0.000	0.000
395	A	399	VAL	0	-0.009	-0.001	9.570	-0.018	-0.018	0.000	0.000	0.000	0.000
397	A	401	GLU	-1	-0.928	-0.962	5.808	-41.359	-41.359	0.000	0.000	0.000	0.000
398	A	402	ALA	0	0.035	0.023	8.037	-0.255	-0.255	0.000	0.000	0.000	0.000
399	A	403	ILE	0	-0.022	-0.008	5.280	0.528	0.528	0.000	0.000	0.000	0.000
401	A	405	ASP	-1	-0.771	-0.841	5.832	-26.055	-26.055	0.000	0.000	0.000	0.000
402	A	406	GLY	0	-0.028	-0.004	8.568	2.094	2.094	0.000	0.000	0.000	0.000
403	A	407	VAL	0	-0.055	-0.027	10.019	2.241	2.241	0.000	0.000	0.000	0.000
404	A	408	ASP	-1	-0.917	-0.953	10.588	-21.383	-21.383	0.000	0.000	0.000	0.000
405	A	409	LEU	0	-0.030	-0.022	11.061	1.269	1.269	0.000	0.000	0.000	0.000
406	A	410	ILE	0	-0.002	0.002	11.998	-1.054	-1.054	0.000	0.000	0.000	0.000
407	A	411	GLY	0	0.024	0.001	13.715	-0.297	-0.297	0.000	0.000	0.000	0.000
408	A	412	TYR	0	-0.066	-0.047	13.693	-0.017	-0.017	0.000	0.000	0.000	0.000
409	A	413	THR	0	-0.022	-0.005	15.542	0.145	0.145	0.000	0.000	0.000	0.000
410	A	414	SER	0	0.023	0.001	18.878	0.423	0.423	0.000	0.000	0.000	0.000
411	A	415	TRP	0	0.006	-0.022	20.155	0.356	0.356	0.000	0.000	0.000	0.000
412	A	416	GLY	0	-0.001	0.014	23.885	-0.020	-0.020	0.000	0.000	0.000	0.000
413	A	417	PRO	0	-0.018	0.004	22.915	0.006	0.006	0.000	0.000	0.000	0.000
414	A	418	ILE	0	-0.019	-0.013	24.710	-0.058	-0.058	0.000	0.000	0.000	0.000
415	A	419	ASP	-1	-0.721	-0.855	28.304	-10.258	-10.258	0.000	0.000	0.000	0.000
416	A	420	LEU	0	-0.031	-0.014	28.968	0.231	0.231	0.000	0.000	0.000	0.000
417	A	421	VAL	0	0.017	0.025	32.486	0.009	0.009	0.000	0.000	0.000	0.000
418	A	422	SER	0	0.016	0.009	33.316	-0.118	-0.118	0.000	0.000	0.000	0.000
419	A	423	ALA	0	0.084	0.043	32.668	0.241	0.241	0.000	0.000	0.000	0.000
420	A	424	SER	0	-0.012	-0.007	34.368	0.121	0.121	0.000	0.000	0.000	0.000
421	A	425	THR	0	-0.036	-0.052	36.030	0.091	0.091	0.000	0.000	0.000	0.000
422	A	426	ALA	0	0.056	0.050	37.868	0.178	0.178	0.000	0.000	0.000	0.000
423	A	427	GLU	-1	-0.784	-0.845	37.223	-7.941	-7.941	0.000	0.000	0.000	0.000
424	A	428	MET	0	0.012	0.006	34.275	-0.209	-0.209	0.000	0.000	0.000	0.000
425	A	429	LYS	1	0.806	0.887	35.376	7.902	7.902	0.000	0.000	0.000	0.000
426	A	430	LYS	1	0.852	0.945	31.161	9.470	9.470	0.000	0.000	0.000	0.000
427	A	431	ARG	1	0.843	0.923	30.209	9.032	9.032	0.000	0.000	0.000	0.000
428	A	432	TYR	0	0.000	-0.001	25.029	-0.009	-0.009	0.000	0.000	0.000	0.000
429	A	433	GLY	0	0.017	0.038	24.807	-0.507	-0.507	0.000	0.000	0.000	0.000
430	A	434	TYR	0	0.017	0.008	18.534	0.026	0.026	0.000	0.000	0.000	0.000
431	A	435	ILE	0	-0.022	-0.011	24.770	0.179	0.179	0.000	0.000	0.000	0.000
432	A	436	TYR	0	0.039	0.008	28.203	0.001	0.001	0.000	0.000	0.000	0.000
433	A	437	VAL	0	-0.010	-0.002	31.240	0.117	0.117	0.000	0.000	0.000	0.000
434	A	438	ASP	-1	-0.800	-0.854	34.247	-7.778	-7.778	0.000	0.000	0.000	0.000
435	A	439	ARG	1	0.801	0.898	37.393	7.817	7.817	0.000	0.000	0.000	0.000
436	A	440	ASP	-1	-0.785	-0.888	38.007	-7.508	-7.508	0.000	0.000	0.000	0.000
437	A	441	ASN	0	0.005	-0.041	39.451	-0.191	-0.191	0.000	0.000	0.000	0.000
438	A	442	GLU	-1	-0.855	-0.914	41.573	-6.420	-6.420	0.000	0.000	0.000	0.000
439	A	443	GLY	0	-0.001	-0.004	42.275	0.147	0.147	0.000	0.000	0.000	0.000
440	A	444	LYS	1	0.794	0.899	43.341	6.647	6.647	0.000	0.000	0.000	0.000
441	A	445	GLY	0	0.070	0.030	41.746	-0.193	-0.193	0.000	0.000	0.000	0.000
442	A	446	THR	0	-0.074	-0.078	40.744	0.060	0.060	0.000	0.000	0.000	0.000
443	A	447	LEU	0	-0.028	-0.017	38.794	-0.007	-0.007	0.000	0.000	0.000	0.000
444	A	448	SER	0	-0.041	-0.013	37.708	-0.247	-0.247	0.000	0.000	0.000	0.000
445	A	449	ARG	1	0.735	0.815	32.198	8.729	8.729	0.000	0.000	0.000	0.000
446	A	450	THR	0	0.015	0.013	31.840	0.102	0.102	0.000	0.000	0.000	0.000
447	A	451	ARG	1	0.766	0.857	27.079	10.306	10.306	0.000	0.000	0.000	0.000
448	A	452	LYS	1	0.788	0.889	26.271	11.036	11.036	0.000	0.000	0.000	0.000
449	A	453	LYS	1	0.829	0.904	23.743	12.285	12.285	0.000	0.000	0.000	0.000
450	A	454	SER	0	-0.044	-0.078	21.487	-0.598	-0.598	0.000	0.000	0.000	0.000
451	A	455	PHE	0	-0.009	0.003	20.768	-0.806	-0.806	0.000	0.000	0.000	0.000
452	A	456	TYR	0	0.011	-0.009	21.102	-0.528	-0.528	0.000	0.000	0.000	0.000
453	A	457	TRP	0	-0.014	0.002	14.533	-0.334	-0.334	0.000	0.000	0.000	0.000
454	A	458	TYR	0	-0.007	-0.025	15.122	-1.477	-1.477	0.000	0.000	0.000	0.000
455	A	459	LYS	1	0.921	0.963	16.329	13.037	13.037	0.000	0.000	0.000	0.000
456	A	460	LYS	1	0.860	0.918	14.688	17.128	17.128	0.000	0.000	0.000	0.000
457	A	461	VAL	0	-0.025	0.013	11.534	-1.482	-1.482	0.000	0.000	0.000	0.000
458	A	462	ILE	0	0.002	0.009	11.591	-1.907	-1.907	0.000	0.000	0.000	0.000
459	A	463	GLU	-1	-0.946	-0.943	12.948	-18.111	-18.111	0.000	0.000	0.000	0.000
460	A	464	THR	0	-0.061	-0.054	9.874	-1.129	-1.129	0.000	0.000	0.000	0.000
461	A	465	ASN	0	-0.005	-0.003	7.300	-1.844	-1.844	0.000	0.000	0.000	0.000
462	A	466	GLY	0	0.077	0.029	6.889	-4.106	-4.106	0.000	0.000	0.000	0.000
463	A	467	GLU	-1	-0.952	-0.987	6.360	-37.422	-37.422	0.000	0.000	0.000	0.000
464	A	468	SER	0	-0.028	-0.026	7.859	-0.196	-0.196	0.000	0.000	0.000	0.000
465	A	469	LEU	-1	-0.851	-0.917	8.503	-26.854	-26.854	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)