FMO DATABASE

FMODB ID: 55GNZ

Calculation Name: 2WZF-A-Xray547

Preferred Name:

Target Type:

Ligand Name: uridine-5'-diphosphate | beta-d-glucopyranose | manganese (ii) ion

Ligand 3-letter code: UDP | BGC | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2WZF

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZVS2

Base Structure: X-ray

Registration Date: 2025-10-05

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	515
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9957649.606962
FMO2-HF: Nuclear repulsion	9753386.654918
FMO2-HF: Total energy	-204262.952044
FMO2-MP2: Total energy	-204862.416791

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:9:LEU)

Summations of interaction energy for fragment #1(A:9: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.
53.3	59.706	2.163	-2.334	-6.233	-0.014

Interaction energy analysis for fragmet #1(A:9:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.934 / q_NPA : 0.954

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	11	LYS	1	1.057	1.013	3.811	40.869	42.491	-0.017	-0.599	-1.006	-0.001
4	A	12	LEU	0	-0.028	0.009	3.000	2.880	4.050	0.131	-0.359	-0.941	-0.002
5	A	13	ARG	1	0.971	1.000	3.521	44.618	45.217	0.004	-0.152	-0.451	0.000
6	A	14	MET	0	-0.016	-0.005	5.335	3.553	3.648	-0.001	-0.005	-0.088	0.000
24	A	32	PHE	0	-0.008	-0.021	2.494	-6.887	-5.299	1.189	-0.747	-2.029	-0.008
28	A	36	LYS	1	0.864	0.929	2.455	37.089	38.059	0.854	-0.374	-1.450	-0.003
29	A	37	SER	0	-0.045	-0.019	3.965	-4.605	-4.243	0.003	-0.098	-0.268	0.000
7	A	15	ARG	1	0.941	0.976	8.164	28.794	28.794	0.000	0.000	0.000	0.000
8	A	16	PHE	0	0.057	0.025	7.860	1.854	1.854	0.000	0.000	0.000	0.000
9	A	17	PHE	0	0.015	-0.011	8.358	1.119	1.119	0.000	0.000	0.000	0.000
10	A	18	SER	0	-0.007	0.000	11.190	2.134	2.134	0.000	0.000	0.000	0.000
11	A	19	ALA	0	-0.034	-0.009	13.040	1.374	1.374	0.000	0.000	0.000	0.000
12	A	20	LEU	0	0.008	-0.004	12.854	1.227	1.227	0.000	0.000	0.000	0.000
13	A	21	ASN	0	-0.018	-0.012	15.360	0.338	0.338	0.000	0.000	0.000	0.000
14	A	22	HIS	0	-0.033	-0.025	13.185	-0.188	-0.188	0.000	0.000	0.000	0.000
15	A	23	THR	0	0.002	0.012	15.543	0.620	0.620	0.000	0.000	0.000	0.000
16	A	24	SER	0	0.003	-0.015	16.202	-0.651	-0.651	0.000	0.000	0.000	0.000
17	A	25	GLU	-1	-0.938	-0.950	18.543	-12.110	-12.110	0.000	0.000	0.000	0.000
18	A	26	ILE	0	-0.037	-0.018	16.048	0.174	0.174	0.000	0.000	0.000	0.000
19	A	27	ASP	-1	-0.809	-0.906	13.253	-21.123	-21.123	0.000	0.000	0.000	0.000
20	A	28	LEU	0	0.048	0.020	11.110	-0.898	-0.898	0.000	0.000	0.000	0.000
21	A	29	GLN	0	-0.051	-0.035	5.970	-3.412	-3.412	0.000	0.000	0.000	0.000
22	A	30	VAL	0	0.004	0.000	8.848	-2.588	-2.588	0.000	0.000	0.000	0.000
23	A	31	LEU	0	0.011	0.027	10.548	-0.949	-0.949	0.000	0.000	0.000	0.000
25	A	33	ASN	0	-0.071	-0.044	5.998	-6.656	-6.656	0.000	0.000	0.000	0.000
26	A	34	ASP	-1	-0.811	-0.891	7.058	-24.232	-24.232	0.000	0.000	0.000	0.000
27	A	35	LEU	0	-0.011	-0.002	8.137	0.366	0.366	0.000	0.000	0.000	0.000
30	A	38	ILE	0	-0.011	-0.005	6.383	1.300	1.300	0.000	0.000	0.000	0.000
31	A	39	LEU	0	-0.032	0.008	5.637	0.867	0.867	0.000	0.000	0.000	0.000
32	A	40	THR	0	0.044	0.026	6.225	-4.429	-4.429	0.000	0.000	0.000	0.000
33	A	41	LEU	0	-0.032	-0.037	6.301	0.056	0.056	0.000	0.000	0.000	0.000
34	A	42	ASP	-1	-0.851	-0.907	9.379	-21.758	-21.758	0.000	0.000	0.000	0.000
35	A	43	SER	0	-0.044	-0.041	10.392	1.216	1.216	0.000	0.000	0.000	0.000
36	A	44	ILE	0	-0.017	-0.022	8.452	0.687	0.687	0.000	0.000	0.000	0.000
37	A	45	GLU	-1	-0.938	-0.966	12.238	-15.496	-15.496	0.000	0.000	0.000	0.000
38	A	46	HIS	0	0.017	-0.008	15.650	1.421	1.421	0.000	0.000	0.000	0.000
39	A	47	LEU	0	-0.003	-0.013	11.989	0.312	0.312	0.000	0.000	0.000	0.000
40	A	48	LYS	1	0.919	0.984	15.728	16.864	16.864	0.000	0.000	0.000	0.000
41	A	49	GLU	-1	-0.832	-0.890	17.461	-12.556	-12.556	0.000	0.000	0.000	0.000
42	A	50	GLY	0	-0.009	-0.004	20.996	-0.126	-0.126	0.000	0.000	0.000	0.000
43	A	51	SER	0	-0.056	-0.034	19.556	0.299	0.299	0.000	0.000	0.000	0.000
44	A	52	VAL	0	-0.001	-0.018	21.839	0.174	0.174	0.000	0.000	0.000	0.000
45	A	53	ALA	0	-0.011	-0.006	17.959	0.164	0.164	0.000	0.000	0.000	0.000
46	A	54	TYR	0	-0.017	-0.015	18.351	-0.083	-0.083	0.000	0.000	0.000	0.000
47	A	55	ALA	0	-0.001	-0.003	20.119	0.232	0.232	0.000	0.000	0.000	0.000
48	A	56	ILE	0	0.013	0.008	21.205	0.285	0.285	0.000	0.000	0.000	0.000
49	A	57	ILE	0	-0.031	-0.013	16.155	0.056	0.056	0.000	0.000	0.000	0.000
50	A	58	GLN	0	-0.021	-0.013	19.875	0.433	0.433	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.917	-0.939	23.246	-10.235	-10.235	0.000	0.000	0.000	0.000
52	A	60	LEU	0	0.009	-0.008	21.040	0.093	0.093	0.000	0.000	0.000	0.000
53	A	61	LEU	0	-0.065	-0.046	19.213	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	62	LYS	1	0.842	0.935	23.204	11.988	11.988	0.000	0.000	0.000	0.000
55	A	63	GLN	0	-0.007	0.002	25.951	0.263	0.263	0.000	0.000	0.000	0.000
56	A	64	ASP	-1	-0.853	-0.922	25.720	-10.557	-10.557	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.840	-0.921	23.384	-12.684	-12.684	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.058	0.049	21.589	-0.520	-0.520	0.000	0.000	0.000	0.000
59	A	67	GLN	0	0.014	-0.002	14.933	-0.046	-0.046	0.000	0.000	0.000	0.000
60	A	68	ASN	0	-0.030	-0.027	17.291	-1.561	-1.561	0.000	0.000	0.000	0.000
61	A	69	LYS	1	0.825	0.905	18.873	11.508	11.508	0.000	0.000	0.000	0.000
62	A	70	ILE	0	0.055	0.031	15.656	-0.332	-0.332	0.000	0.000	0.000	0.000
63	A	71	GLN	0	-0.035	-0.019	13.079	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	72	SER	0	-0.061	-0.031	15.003	-0.373	-0.373	0.000	0.000	0.000	0.000
65	A	73	PHE	0	0.003	0.006	17.683	-0.116	-0.116	0.000	0.000	0.000	0.000
66	A	74	LEU	0	0.023	0.004	12.425	-0.247	-0.247	0.000	0.000	0.000	0.000
67	A	75	HIS	0	0.004	-0.002	12.329	0.225	0.225	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.005	0.002	14.298	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	77	ALA	0	-0.009	-0.011	16.864	0.299	0.299	0.000	0.000	0.000	0.000
70	A	78	ILE	0	-0.002	-0.008	10.533	0.152	0.152	0.000	0.000	0.000	0.000
71	A	79	LYS	1	0.909	0.960	14.205	16.366	16.366	0.000	0.000	0.000	0.000
72	A	80	ASN	0	-0.021	-0.017	15.210	0.153	0.153	0.000	0.000	0.000	0.000
73	A	81	VAL	0	-0.009	0.002	18.104	0.728	0.728	0.000	0.000	0.000	0.000
74	A	82	ILE	0	-0.008	0.002	15.265	0.134	0.134	0.000	0.000	0.000	0.000
75	A	83	HIS	0	0.046	0.029	13.391	-0.369	-0.369	0.000	0.000	0.000	0.000
76	A	84	PRO	0	-0.012	-0.015	15.732	0.326	0.326	0.000	0.000	0.000	0.000
77	A	85	GLY	0	0.020	0.008	19.200	0.598	0.598	0.000	0.000	0.000	0.000
78	A	86	VAL	0	0.019	-0.002	15.705	0.495	0.495	0.000	0.000	0.000	0.000
79	A	87	ILE	0	-0.025	-0.010	16.012	0.371	0.371	0.000	0.000	0.000	0.000
80	A	88	LYS	1	0.853	0.923	19.667	12.138	12.138	0.000	0.000	0.000	0.000
81	A	89	GLY	0	0.027	0.041	22.081	0.609	0.609	0.000	0.000	0.000	0.000
82	A	90	LEU	0	-0.125	-0.059	22.715	0.608	0.608	0.000	0.000	0.000	0.000
83	A	91	THR	0	0.015	-0.015	22.743	-0.465	-0.465	0.000	0.000	0.000	0.000
84	A	92	PRO	0	0.075	0.009	21.369	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	93	ASP	-1	-0.871	-0.933	22.926	-11.462	-11.462	0.000	0.000	0.000	0.000
86	A	94	GLU	-1	-0.824	-0.882	25.694	-10.966	-10.966	0.000	0.000	0.000	0.000
87	A	95	ILE	0	-0.044	-0.005	19.273	0.029	0.029	0.000	0.000	0.000	0.000
88	A	96	ASN	0	0.044	0.019	22.679	-0.421	-0.421	0.000	0.000	0.000	0.000
89	A	97	TRP	0	-0.016	-0.034	24.220	0.131	0.131	0.000	0.000	0.000	0.000
90	A	98	ASN	0	-0.007	-0.006	23.949	0.505	0.505	0.000	0.000	0.000	0.000
91	A	99	VAL	0	-0.015	-0.009	20.213	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	100	ALA	0	0.037	0.014	23.189	0.161	0.161	0.000	0.000	0.000	0.000
93	A	101	LYS	1	0.811	0.907	26.577	10.191	10.191	0.000	0.000	0.000	0.000
94	A	102	ALA	0	-0.006	0.004	23.723	0.253	0.253	0.000	0.000	0.000	0.000
95	A	103	TYR	0	-0.008	-0.009	20.156	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	104	PRO	0	0.024	0.010	25.733	0.041	0.041	0.000	0.000	0.000	0.000
97	A	105	LYS	1	0.928	0.950	28.668	9.285	9.285	0.000	0.000	0.000	0.000
98	A	106	TYR	0	-0.008	0.010	22.704	-0.149	-0.149	0.000	0.000	0.000	0.000
99	A	107	TYR	0	0.029	0.003	26.046	-0.191	-0.191	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.920	-0.943	28.015	-8.935	-8.935	0.000	0.000	0.000	0.000
101	A	109	HIS	1	0.734	0.827	29.812	9.670	9.670	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.863	-0.924	33.545	-7.795	-7.795	0.000	0.000	0.000	0.000
103	A	111	GLU	-1	-0.915	-0.951	34.936	-8.116	-8.116	0.000	0.000	0.000	0.000
104	A	112	PHE	0	-0.026	-0.010	34.291	-0.061	-0.061	0.000	0.000	0.000	0.000
105	A	113	PRO	0	-0.011	0.001	36.297	0.148	0.148	0.000	0.000	0.000	0.000
106	A	114	ASP	-1	-0.905	-0.974	39.759	-7.294	-7.294	0.000	0.000	0.000	0.000
107	A	115	VAL	0	0.016	0.003	40.305	0.057	0.057	0.000	0.000	0.000	0.000
108	A	116	THR	0	-0.043	-0.011	42.336	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	117	PHE	0	0.057	0.015	41.142	0.064	0.064	0.000	0.000	0.000	0.000
110	A	118	GLY	0	0.042	0.009	44.012	-0.088	-0.088	0.000	0.000	0.000	0.000
111	A	119	GLY	0	-0.020	-0.010	46.334	0.038	0.038	0.000	0.000	0.000	0.000
112	A	120	PHE	0	-0.078	-0.052	41.868	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	121	LYS	1	0.919	0.990	39.319	7.819	7.819	0.000	0.000	0.000	0.000
114	A	122	VAL	0	-0.018	-0.008	36.534	-0.147	-0.147	0.000	0.000	0.000	0.000
115	A	123	ARG	1	0.829	0.886	35.143	8.314	8.314	0.000	0.000	0.000	0.000
116	A	124	ASP	-1	-0.760	-0.849	31.412	-9.586	-9.586	0.000	0.000	0.000	0.000
117	A	125	SER	0	-0.022	-0.046	30.489	-0.290	-0.290	0.000	0.000	0.000	0.000
118	A	126	ASN	0	0.017	0.007	27.298	-0.434	-0.434	0.000	0.000	0.000	0.000
119	A	127	GLU	-1	-0.754	-0.811	29.279	-9.025	-9.025	0.000	0.000	0.000	0.000
120	A	128	PHE	0	-0.024	0.000	31.842	0.071	0.071	0.000	0.000	0.000	0.000
121	A	129	LYS	1	0.954	0.982	28.969	10.038	10.038	0.000	0.000	0.000	0.000
122	A	130	PHE	0	0.028	0.025	31.158	0.337	0.337	0.000	0.000	0.000	0.000
123	A	131	LYS	1	0.890	0.946	30.781	8.931	8.931	0.000	0.000	0.000	0.000
124	A	132	THR	0	0.034	-0.010	28.858	0.220	0.220	0.000	0.000	0.000	0.000
125	A	133	ASN	0	0.029	0.023	29.773	0.333	0.333	0.000	0.000	0.000	0.000
126	A	134	ILE	0	-0.027	0.006	31.938	0.166	0.166	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.043	-0.034	32.912	0.214	0.214	0.000	0.000	0.000	0.000
128	A	136	THR	0	0.012	0.014	37.682	0.153	0.153	0.000	0.000	0.000	0.000
129	A	137	SER	0	0.002	-0.009	41.494	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	138	ILE	0	-0.007	0.005	43.928	0.083	0.083	0.000	0.000	0.000	0.000
131	A	139	TRP	0	-0.020	-0.025	47.773	-0.061	-0.061	0.000	0.000	0.000	0.000
132	A	140	PHE	0	0.011	-0.002	50.403	0.065	0.065	0.000	0.000	0.000	0.000
133	A	141	SER	0	-0.030	-0.015	54.182	0.026	0.026	0.000	0.000	0.000	0.000
134	A	142	ILE	0	0.046	0.012	56.157	0.063	0.063	0.000	0.000	0.000	0.000
135	A	143	LYS	1	0.951	0.977	58.796	5.502	5.502	0.000	0.000	0.000	0.000
136	A	144	PRO	0	0.048	0.026	59.337	-0.071	-0.071	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.923	-0.969	61.109	-5.243	-5.243	0.000	0.000	0.000	0.000
138	A	146	LEU	0	-0.021	-0.003	54.716	-0.056	-0.056	0.000	0.000	0.000	0.000
139	A	147	PHE	0	0.017	0.002	50.012	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	148	MET	0	0.009	0.009	47.356	-0.106	-0.106	0.000	0.000	0.000	0.000
141	A	149	PRO	0	0.016	0.027	51.253	0.025	0.025	0.000	0.000	0.000	0.000
142	A	150	SER	0	0.054	0.007	49.518	-0.104	-0.104	0.000	0.000	0.000	0.000
143	A	151	LYS	1	0.908	0.973	46.051	6.729	6.729	0.000	0.000	0.000	0.000
144	A	152	GLN	0	0.068	0.026	45.527	-0.143	-0.143	0.000	0.000	0.000	0.000
145	A	153	GLN	0	-0.037	-0.030	44.947	-0.225	-0.225	0.000	0.000	0.000	0.000
146	A	154	GLU	-1	-0.822	-0.907	43.610	-7.270	-7.270	0.000	0.000	0.000	0.000
147	A	155	ALA	0	-0.012	0.013	41.249	-0.218	-0.218	0.000	0.000	0.000	0.000
148	A	156	LEU	0	-0.001	-0.001	40.079	-0.213	-0.213	0.000	0.000	0.000	0.000
149	A	157	LYS	1	0.779	0.869	39.649	6.899	6.899	0.000	0.000	0.000	0.000
150	A	158	ARG	1	0.961	0.993	36.940	7.916	7.916	0.000	0.000	0.000	0.000
151	A	159	ARG	1	0.878	0.946	35.619	7.892	7.892	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.887	0.949	34.538	7.941	7.941	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.965	-0.982	32.858	-9.120	-9.120	0.000	0.000	0.000	0.000
154	A	162	GLN	0	0.020	0.005	31.287	-0.072	-0.072	0.000	0.000	0.000	0.000
155	A	163	TYR	0	0.022	-0.029	28.421	-0.355	-0.355	0.000	0.000	0.000	0.000
156	A	164	PRO	0	0.005	0.011	28.140	0.259	0.259	0.000	0.000	0.000	0.000
157	A	165	GLY	0	-0.028	-0.013	29.448	-0.277	-0.277	0.000	0.000	0.000	0.000
158	A	166	CYS	0	-0.082	-0.022	31.439	0.033	0.033	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.838	-0.915	33.349	-8.094	-8.094	0.000	0.000	0.000	0.000
160	A	168	ILE	0	0.000	-0.001	36.501	0.083	0.083	0.000	0.000	0.000	0.000
161	A	169	ARG	1	0.835	0.889	39.198	8.161	8.161	0.000	0.000	0.000	0.000
162	A	170	LEU	0	-0.032	-0.022	42.292	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	171	ILE	0	0.014	0.015	45.568	0.107	0.107	0.000	0.000	0.000	0.000
164	A	172	TYR	0	0.012	-0.019	48.744	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	173	SER	0	-0.011	-0.023	52.107	0.025	0.025	0.000	0.000	0.000	0.000
166	A	174	SER	0	-0.076	-0.069	55.850	0.061	0.061	0.000	0.000	0.000	0.000
167	A	175	SER	0	-0.052	-0.051	57.665	0.070	0.070	0.000	0.000	0.000	0.000
168	A	176	LEU	0	-0.008	0.008	56.698	0.073	0.073	0.000	0.000	0.000	0.000
169	A	177	LEU	0	-0.072	-0.025	55.246	0.004	0.004	0.000	0.000	0.000	0.000
170	A	178	ASN	0	0.045	0.030	59.976	0.014	0.014	0.000	0.000	0.000	0.000
171	A	179	ALA	0	0.024	-0.008	60.616	-0.093	-0.093	0.000	0.000	0.000	0.000
172	A	180	GLU	-1	-0.755	-0.827	59.071	-5.549	-5.549	0.000	0.000	0.000	0.000
173	A	181	ALA	0	0.059	0.033	57.495	-0.122	-0.122	0.000	0.000	0.000	0.000
174	A	182	ASN	0	0.072	0.029	55.971	-0.246	-0.246	0.000	0.000	0.000	0.000
175	A	183	ARG	1	0.767	0.851	55.443	5.473	5.473	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.037	-0.032	54.137	-0.163	-0.163	0.000	0.000	0.000	0.000
177	A	185	MET	0	0.029	0.040	48.632	-0.143	-0.143	0.000	0.000	0.000	0.000
178	A	186	LYS	1	0.947	0.978	50.232	5.609	5.609	0.000	0.000	0.000	0.000
179	A	187	ALA	0	-0.019	-0.011	49.823	-0.136	-0.136	0.000	0.000	0.000	0.000
180	A	188	PHE	0	-0.007	-0.007	45.065	-0.141	-0.141	0.000	0.000	0.000	0.000
181	A	189	ALA	0	0.038	0.014	45.809	-0.173	-0.173	0.000	0.000	0.000	0.000
182	A	190	ARG	1	0.929	0.963	44.886	6.664	6.664	0.000	0.000	0.000	0.000
183	A	191	LYS	1	0.924	0.962	44.817	6.746	6.746	0.000	0.000	0.000	0.000
184	A	192	GLN	0	0.011	-0.008	41.717	-0.350	-0.350	0.000	0.000	0.000	0.000
185	A	193	ASN	0	-0.090	-0.026	38.077	-0.081	-0.081	0.000	0.000	0.000	0.000
186	A	194	ILE	0	0.016	0.016	40.409	-0.132	-0.132	0.000	0.000	0.000	0.000
187	A	195	SER	0	-0.020	-0.006	41.382	0.186	0.186	0.000	0.000	0.000	0.000
188	A	196	LEU	0	-0.051	-0.023	43.911	0.007	0.007	0.000	0.000	0.000	0.000
189	A	197	ILE	0	0.004	0.002	45.489	0.059	0.059	0.000	0.000	0.000	0.000
190	A	198	ASP	-1	-0.762	-0.861	49.472	-5.737	-5.737	0.000	0.000	0.000	0.000
191	A	199	ILE	0	0.048	0.010	52.121	0.026	0.026	0.000	0.000	0.000	0.000
192	A	200	ASP	-1	-0.823	-0.863	54.197	-5.474	-5.474	0.000	0.000	0.000	0.000
193	A	201	SER	0	-0.050	-0.022	55.252	0.121	0.121	0.000	0.000	0.000	0.000
194	A	202	VAL	0	-0.044	-0.010	51.870	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	203	LYS	1	0.861	0.933	54.120	5.729	5.729	0.000	0.000	0.000	0.000
196	A	204	THR	0	-0.015	-0.040	52.892	-0.096	-0.096	0.000	0.000	0.000	0.000
197	A	205	ASP	-1	-0.880	-0.923	55.028	-5.552	-5.552	0.000	0.000	0.000	0.000
198	A	206	SER	0	-0.039	-0.015	53.121	0.087	0.087	0.000	0.000	0.000	0.000
199	A	207	PRO	0	0.011	-0.007	55.391	0.074	0.074	0.000	0.000	0.000	0.000
200	A	208	LEU	0	0.033	0.012	52.498	0.080	0.080	0.000	0.000	0.000	0.000
201	A	209	TYR	0	-0.003	-0.004	55.399	0.073	0.073	0.000	0.000	0.000	0.000
202	A	210	PRO	0	-0.008	-0.021	57.388	0.044	0.044	0.000	0.000	0.000	0.000
203	A	211	LEU	0	0.016	0.027	58.523	0.061	0.061	0.000	0.000	0.000	0.000
204	A	212	LEU	0	0.023	0.013	54.190	0.040	0.040	0.000	0.000	0.000	0.000
205	A	213	LYS	1	0.904	0.950	58.013	5.430	5.430	0.000	0.000	0.000	0.000
206	A	214	ALA	0	-0.011	0.007	60.625	0.073	0.073	0.000	0.000	0.000	0.000
207	A	215	GLU	-1	-0.723	-0.834	58.364	-5.347	-5.347	0.000	0.000	0.000	0.000
208	A	216	LEU	0	-0.019	-0.011	56.524	0.050	0.050	0.000	0.000	0.000	0.000
209	A	217	ALA	0	-0.010	0.001	60.765	0.056	0.056	0.000	0.000	0.000	0.000
210	A	218	HIS	0	-0.052	-0.046	63.734	0.198	0.198	0.000	0.000	0.000	0.000
211	A	219	LEU	0	0.017	0.034	59.423	0.013	0.013	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.014	-0.004	63.578	0.070	0.070	0.000	0.000	0.000	0.000
213	A	221	LYS	1	0.811	0.907	66.232	4.824	4.824	0.000	0.000	0.000	0.000
214	A	222	GLY	0	0.097	0.051	65.504	0.034	0.034	0.000	0.000	0.000	0.000
215	A	223	GLY	0	-0.023	-0.002	62.398	-0.050	-0.050	0.000	0.000	0.000	0.000
216	A	224	ASN	0	-0.029	-0.042	56.844	-0.095	-0.095	0.000	0.000	0.000	0.000
217	A	225	PRO	0	0.024	0.013	54.915	-0.040	-0.040	0.000	0.000	0.000	0.000
218	A	226	ALA	0	0.019	0.005	52.711	-0.109	-0.109	0.000	0.000	0.000	0.000
219	A	227	ALA	0	0.072	0.049	53.009	-0.090	-0.090	0.000	0.000	0.000	0.000
220	A	228	ALA	0	0.000	-0.005	54.790	-0.041	-0.041	0.000	0.000	0.000	0.000
221	A	229	SER	0	0.008	0.004	49.446	-0.112	-0.112	0.000	0.000	0.000	0.000
222	A	230	ASP	-1	-0.802	-0.895	49.985	-6.440	-6.440	0.000	0.000	0.000	0.000
223	A	231	LEU	0	-0.017	-0.012	50.444	-0.089	-0.089	0.000	0.000	0.000	0.000
224	A	232	CYS	0	-0.064	-0.031	49.844	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	233	ARG	1	0.815	0.903	46.075	6.768	6.768	0.000	0.000	0.000	0.000
226	A	234	TRP	0	0.042	0.009	44.630	-0.228	-0.228	0.000	0.000	0.000	0.000
227	A	235	ILE	0	0.000	0.010	48.840	0.140	0.140	0.000	0.000	0.000	0.000
228	A	236	PRO	0	0.054	0.011	46.886	-0.142	-0.142	0.000	0.000	0.000	0.000
229	A	237	GLU	-1	-0.830	-0.907	46.494	-6.467	-6.467	0.000	0.000	0.000	0.000
230	A	238	LEU	0	-0.089	-0.028	46.898	-0.026	-0.026	0.000	0.000	0.000	0.000
231	A	239	PHE	0	-0.035	-0.013	42.851	-0.180	-0.180	0.000	0.000	0.000	0.000
232	A	240	ASN	0	-0.036	-0.040	42.270	-0.102	-0.102	0.000	0.000	0.000	0.000
233	A	241	GLU	-1	-0.782	-0.877	37.169	-8.719	-8.719	0.000	0.000	0.000	0.000
234	A	242	GLY	0	-0.013	0.018	35.400	0.124	0.124	0.000	0.000	0.000	0.000
235	A	243	PHE	0	0.015	-0.009	32.906	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	244	TYR	0	-0.057	-0.044	37.844	0.158	0.158	0.000	0.000	0.000	0.000
237	A	245	VAL	0	-0.027	-0.017	37.916	-0.157	-0.157	0.000	0.000	0.000	0.000
238	A	246	ASP	-1	-0.756	-0.855	41.077	-6.891	-6.891	0.000	0.000	0.000	0.000
239	A	247	ILE	0	-0.052	-0.033	42.245	-0.151	-0.151	0.000	0.000	0.000	0.000
240	A	248	ASP	-1	-0.897	-0.961	42.522	-7.239	-7.239	0.000	0.000	0.000	0.000
241	A	249	LEU	0	0.015	0.014	38.733	-0.095	-0.095	0.000	0.000	0.000	0.000
242	A	250	PRO	0	-0.065	-0.018	35.734	-0.090	-0.090	0.000	0.000	0.000	0.000
243	A	251	VAL	0	-0.001	-0.011	30.712	-0.027	-0.027	0.000	0.000	0.000	0.000
244	A	252	ASP	-1	-0.834	-0.883	28.470	-11.076	-11.076	0.000	0.000	0.000	0.000
245	A	253	SER	0	0.010	-0.017	27.032	-0.242	-0.242	0.000	0.000	0.000	0.000
246	A	254	SER	0	-0.094	-0.064	24.240	-0.534	-0.534	0.000	0.000	0.000	0.000
247	A	255	LYS	1	0.829	0.919	24.158	9.809	9.809	0.000	0.000	0.000	0.000
248	A	256	ILE	0	-0.066	-0.013	25.095	0.218	0.218	0.000	0.000	0.000	0.000
249	A	257	VAL	0	0.009	0.009	22.896	-0.616	-0.616	0.000	0.000	0.000	0.000
250	A	258	GLU	-1	-0.927	-0.962	17.359	-17.406	-17.406	0.000	0.000	0.000	0.000
251	A	259	GLY	0	-0.013	-0.014	21.611	0.247	0.247	0.000	0.000	0.000	0.000
252	A	260	HIS	0	0.009	0.026	23.519	0.933	0.933	0.000	0.000	0.000	0.000
253	A	261	GLN	0	-0.041	-0.021	26.064	0.896	0.896	0.000	0.000	0.000	0.000
254	A	262	ILE	0	0.047	0.040	26.023	-0.454	-0.454	0.000	0.000	0.000	0.000
255	A	263	THR	0	-0.025	-0.022	26.999	0.372	0.372	0.000	0.000	0.000	0.000
256	A	264	GLY	0	0.081	0.036	29.630	0.029	0.029	0.000	0.000	0.000	0.000
257	A	265	GLY	0	-0.031	-0.016	32.558	-0.097	-0.097	0.000	0.000	0.000	0.000
258	A	266	VAL	0	0.003	-0.011	34.888	0.250	0.250	0.000	0.000	0.000	0.000
259	A	267	PRO	0	-0.041	-0.018	37.019	-0.222	-0.222	0.000	0.000	0.000	0.000
260	A	268	ILE	0	0.005	-0.010	38.972	-0.051	-0.051	0.000	0.000	0.000	0.000
261	A	269	MET	0	-0.044	0.008	32.557	-0.018	-0.018	0.000	0.000	0.000	0.000
262	A	270	LEU	0	0.038	0.001	38.243	0.090	0.090	0.000	0.000	0.000	0.000
263	A	271	ASN	0	-0.019	-0.018	38.471	-0.321	-0.321	0.000	0.000	0.000	0.000
264	A	272	MET	0	-0.002	0.001	38.273	0.227	0.227	0.000	0.000	0.000	0.000
265	A	273	GLY	0	0.067	0.032	38.342	-0.222	-0.222	0.000	0.000	0.000	0.000
266	A	274	SER	0	-0.060	-0.059	39.651	0.061	0.061	0.000	0.000	0.000	0.000
267	A	275	ILE	0	0.051	0.038	41.598	-0.080	-0.080	0.000	0.000	0.000	0.000
268	A	276	ILE	0	-0.050	-0.017	40.012	0.077	0.077	0.000	0.000	0.000	0.000
269	A	277	SER	0	-0.008	-0.014	44.506	0.014	0.014	0.000	0.000	0.000	0.000
270	A	278	GLU	-1	-0.837	-0.930	46.994	-6.805	-6.805	0.000	0.000	0.000	0.000
271	A	279	PRO	0	-0.047	-0.023	48.081	0.023	0.023	0.000	0.000	0.000	0.000
272	A	280	ILE	0	-0.002	0.016	50.306	0.112	0.112	0.000	0.000	0.000	0.000
273	A	281	ALA	0	0.004	0.015	53.580	-0.037	-0.037	0.000	0.000	0.000	0.000
274	A	282	PRO	0	0.004	-0.016	56.290	0.019	0.019	0.000	0.000	0.000	0.000
275	A	283	HIS	0	0.012	-0.013	52.768	-0.071	-0.071	0.000	0.000	0.000	0.000
276	A	284	HIS	0	0.024	0.021	50.319	-0.159	-0.159	0.000	0.000	0.000	0.000
277	A	285	ARG	1	0.942	0.977	48.580	5.941	5.941	0.000	0.000	0.000	0.000
278	A	286	ARG	1	0.893	0.941	42.207	7.328	7.328	0.000	0.000	0.000	0.000
279	A	287	GLN	0	0.002	-0.005	46.953	-0.027	-0.027	0.000	0.000	0.000	0.000
280	A	288	GLU	-1	-0.763	-0.827	40.073	-8.040	-8.040	0.000	0.000	0.000	0.000
281	A	289	ALA	0	0.018	0.010	44.821	0.058	0.058	0.000	0.000	0.000	0.000
282	A	290	VAL	0	0.004	0.007	41.610	-0.129	-0.129	0.000	0.000	0.000	0.000
283	A	291	CYS	0	-0.051	-0.006	42.758	0.206	0.206	0.000	0.000	0.000	0.000
284	A	292	MET	0	0.010	0.011	42.591	-0.151	-0.151	0.000	0.000	0.000	0.000
285	A	293	ASN	0	0.000	-0.003	43.079	0.305	0.305	0.000	0.000	0.000	0.000
286	A	294	THR	0	0.062	0.019	43.278	-0.148	-0.148	0.000	0.000	0.000	0.000
287	A	295	ASP	-1	-0.767	-0.830	42.158	-7.676	-7.676	0.000	0.000	0.000	0.000
288	A	296	ILE	0	-0.010	-0.001	36.688	-0.131	-0.131	0.000	0.000	0.000	0.000
289	A	297	ILE	0	-0.016	-0.005	40.024	0.061	0.061	0.000	0.000	0.000	0.000
290	A	298	ALA	0	-0.001	0.014	35.541	-0.114	-0.114	0.000	0.000	0.000	0.000
291	A	299	TYR	0	0.004	-0.033	37.645	0.085	0.085	0.000	0.000	0.000	0.000
292	A	300	SER	0	-0.048	-0.029	35.074	-0.195	-0.195	0.000	0.000	0.000	0.000
293	A	301	ASN	0	-0.003	-0.008	35.453	0.016	0.016	0.000	0.000	0.000	0.000
294	A	302	ASP	-1	-0.822	-0.890	37.123	-8.054	-8.054	0.000	0.000	0.000	0.000
295	A	303	LYS	1	1.014	0.998	38.832	7.675	7.675	0.000	0.000	0.000	0.000
296	A	304	ARG	1	0.673	0.812	36.660	8.478	8.478	0.000	0.000	0.000	0.000
297	A	305	THR	0	0.035	0.001	40.218	0.122	0.122	0.000	0.000	0.000	0.000
298	A	306	GLN	0	0.057	0.021	42.802	0.070	0.070	0.000	0.000	0.000	0.000
299	A	307	LYS	1	0.957	0.994	45.991	6.870	6.870	0.000	0.000	0.000	0.000
300	A	308	MET	0	-0.045	0.003	42.027	0.088	0.088	0.000	0.000	0.000	0.000
301	A	309	MET	0	0.003	0.031	44.870	0.126	0.126	0.000	0.000	0.000	0.000
302	A	310	ASP	-1	-0.802	-0.887	47.765	-5.928	-5.928	0.000	0.000	0.000	0.000
303	A	311	THR	0	-0.064	-0.045	49.382	0.179	0.179	0.000	0.000	0.000	0.000
304	A	312	VAL	0	0.024	0.024	47.808	0.116	0.116	0.000	0.000	0.000	0.000
305	A	313	ALA	0	0.007	0.006	51.017	0.121	0.121	0.000	0.000	0.000	0.000
306	A	314	ARG	1	0.816	0.882	52.435	6.108	6.108	0.000	0.000	0.000	0.000
307	A	315	TYR	0	0.009	0.019	53.749	0.120	0.120	0.000	0.000	0.000	0.000
308	A	316	LEU	0	0.026	0.002	51.881	0.092	0.092	0.000	0.000	0.000	0.000
309	A	317	LYS	1	0.804	0.884	56.020	5.258	5.258	0.000	0.000	0.000	0.000
310	A	318	ASN	0	-0.002	-0.001	58.966	0.141	0.141	0.000	0.000	0.000	0.000
311	A	319	ILE	0	-0.009	0.009	56.238	0.077	0.077	0.000	0.000	0.000	0.000
312	A	320	TYR	0	-0.059	-0.072	57.537	0.036	0.036	0.000	0.000	0.000	0.000
313	A	321	ASP	-1	-0.890	-0.919	62.015	-5.031	-5.031	0.000	0.000	0.000	0.000
314	A	322	ASP	-1	-0.839	-0.907	63.732	-4.798	-4.798	0.000	0.000	0.000	0.000
315	A	323	PRO	0	-0.008	0.009	62.609	-0.069	-0.069	0.000	0.000	0.000	0.000
316	A	324	TYR	0	-0.022	-0.037	63.517	-0.037	-0.037	0.000	0.000	0.000	0.000
317	A	325	THR	0	-0.016	-0.043	62.736	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	326	ALA	0	-0.048	-0.022	59.397	-0.049	-0.049	0.000	0.000	0.000	0.000
319	A	327	LEU	0	0.001	-0.004	60.401	-0.059	-0.059	0.000	0.000	0.000	0.000
320	A	328	LYS	1	0.929	0.994	61.955	5.179	5.179	0.000	0.000	0.000	0.000
321	A	329	ASP	-1	-0.888	-0.940	60.892	-5.138	-5.138	0.000	0.000	0.000	0.000
322	A	330	THR	0	-0.089	-0.057	59.895	-0.039	-0.039	0.000	0.000	0.000	0.000
323	A	331	PRO	0	0.004	-0.019	61.238	0.085	0.085	0.000	0.000	0.000	0.000
324	A	332	LEU	0	0.002	0.004	64.349	0.080	0.080	0.000	0.000	0.000	0.000
325	A	333	ALA	0	0.045	0.037	65.763	0.092	0.092	0.000	0.000	0.000	0.000
326	A	334	GLN	0	0.007	0.012	65.515	0.107	0.107	0.000	0.000	0.000	0.000
327	A	335	THR	0	-0.041	-0.020	69.366	0.066	0.066	0.000	0.000	0.000	0.000
328	A	336	ALA	0	0.023	0.015	71.824	0.003	0.003	0.000	0.000	0.000	0.000
329	A	337	PHE	0	-0.016	-0.002	69.398	0.030	0.030	0.000	0.000	0.000	0.000
330	A	338	PHE	0	0.037	0.035	65.844	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	339	ASN	0	-0.009	-0.017	71.019	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	340	LYS	1	0.918	0.972	73.626	4.191	4.191	0.000	0.000	0.000	0.000
333	A	341	CYS	0	-0.067	-0.040	71.055	0.021	0.021	0.000	0.000	0.000	0.000
334	A	342	GLN	0	0.043	0.033	70.040	-0.076	-0.076	0.000	0.000	0.000	0.000
335	A	343	GLU	-1	-0.961	-0.973	72.199	-4.231	-4.231	0.000	0.000	0.000	0.000
336	A	344	GLU	-1	-0.984	-1.016	75.488	-4.168	-4.168	0.000	0.000	0.000	0.000
337	A	345	ARG	1	0.895	0.955	72.020	4.300	4.300	0.000	0.000	0.000	0.000
338	A	346	LYS	1	0.903	0.976	71.346	4.323	4.323	0.000	0.000	0.000	0.000
339	A	347	SER	0	0.003	0.003	67.764	-0.093	-0.093	0.000	0.000	0.000	0.000
340	A	348	ILE	0	0.081	0.028	61.959	0.030	0.030	0.000	0.000	0.000	0.000
341	A	349	PHE	0	-0.034	-0.011	62.356	-0.033	-0.033	0.000	0.000	0.000	0.000
342	A	350	ASP	-1	-0.838	-0.918	66.359	-4.551	-4.551	0.000	0.000	0.000	0.000
343	A	351	LEU	0	0.010	0.013	65.333	0.031	0.031	0.000	0.000	0.000	0.000
344	A	352	ARG	1	0.813	0.859	59.761	5.329	5.329	0.000	0.000	0.000	0.000
345	A	353	LYS	1	0.821	0.908	65.781	4.609	4.609	0.000	0.000	0.000	0.000
346	A	354	GLY	0	0.008	-0.004	68.555	0.030	0.030	0.000	0.000	0.000	0.000
347	A	355	LEU	0	-0.013	0.005	64.651	0.036	0.036	0.000	0.000	0.000	0.000
348	A	356	GLN	0	-0.046	-0.025	65.259	0.014	0.014	0.000	0.000	0.000	0.000
349	A	357	ASP	-1	-0.831	-0.914	67.994	-4.512	-4.512	0.000	0.000	0.000	0.000
350	A	358	ALA	0	0.034	0.030	71.500	0.056	0.056	0.000	0.000	0.000	0.000
351	A	359	PHE	0	0.013	0.010	68.320	0.043	0.043	0.000	0.000	0.000	0.000
352	A	360	ARG	1	0.826	0.911	69.990	4.485	4.485	0.000	0.000	0.000	0.000
353	A	361	SER	0	-0.030	-0.023	72.159	0.061	0.061	0.000	0.000	0.000	0.000
354	A	362	ASP	-1	-0.887	-0.929	75.159	-4.118	-4.118	0.000	0.000	0.000	0.000
355	A	363	SER	0	-0.051	-0.045	76.907	0.068	0.068	0.000	0.000	0.000	0.000
356	A	364	LEU	0	0.028	-0.009	77.430	-0.048	-0.048	0.000	0.000	0.000	0.000
357	A	365	LEU	0	-0.017	-0.013	79.440	-0.017	-0.017	0.000	0.000	0.000	0.000
358	A	366	GLN	0	0.043	0.015	77.994	-0.058	-0.058	0.000	0.000	0.000	0.000
359	A	367	LEU	0	-0.012	0.002	72.734	-0.050	-0.050	0.000	0.000	0.000	0.000
360	A	368	TYR	0	-0.027	-0.041	75.727	-0.045	-0.045	0.000	0.000	0.000	0.000
361	A	369	ASP	-1	-0.914	-0.962	77.874	-4.022	-4.022	0.000	0.000	0.000	0.000
362	A	370	PHE	0	-0.063	-0.023	69.418	-0.031	-0.031	0.000	0.000	0.000	0.000
363	A	371	LEU	0	-0.005	-0.012	70.918	-0.050	-0.050	0.000	0.000	0.000	0.000
364	A	372	GLY	0	0.041	0.017	74.072	-0.029	-0.029	0.000	0.000	0.000	0.000
365	A	373	ALA	0	-0.005	-0.005	76.321	-0.038	-0.038	0.000	0.000	0.000	0.000
366	A	374	ASP	-1	-0.895	-0.943	74.725	-4.239	-4.239	0.000	0.000	0.000	0.000
367	A	375	LYS	1	0.853	0.904	66.787	4.757	4.757	0.000	0.000	0.000	0.000
368	A	376	PHE	0	0.038	0.009	72.742	-0.036	-0.036	0.000	0.000	0.000	0.000
369	A	377	LYS	1	0.885	0.952	75.361	4.207	4.207	0.000	0.000	0.000	0.000
370	A	378	GLU	-1	-0.902	-0.938	68.955	-4.690	-4.690	0.000	0.000	0.000	0.000
371	A	379	VAL	0	-0.027	-0.006	69.545	-0.039	-0.039	0.000	0.000	0.000	0.000
372	A	380	PHE	0	-0.014	-0.011	71.588	-0.024	-0.024	0.000	0.000	0.000	0.000
373	A	381	LYS	1	0.900	0.953	68.440	4.713	4.713	0.000	0.000	0.000	0.000
374	A	382	LEU	0	0.000	0.026	74.534	0.050	0.050	0.000	0.000	0.000	0.000
375	A	383	LYS	1	0.834	0.904	78.181	3.945	3.945	0.000	0.000	0.000	0.000
376	A	384	GLU	-1	-0.894	-0.953	80.489	-3.989	-3.989	0.000	0.000	0.000	0.000
377	A	385	ALA	0	0.013	-0.002	82.026	0.019	0.019	0.000	0.000	0.000	0.000
378	A	386	GLN	0	0.036	0.008	81.421	0.016	0.016	0.000	0.000	0.000	0.000
379	A	387	SER	0	0.024	0.014	80.310	0.003	0.003	0.000	0.000	0.000	0.000
380	A	388	LYS	1	0.848	0.903	82.194	3.689	3.689	0.000	0.000	0.000	0.000
381	A	389	TYR	0	0.002	0.002	85.178	0.026	0.026	0.000	0.000	0.000	0.000
382	A	390	ILE	0	0.019	0.001	82.012	0.029	0.029	0.000	0.000	0.000	0.000
383	A	391	ASN	0	0.023	0.014	81.045	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	392	GLU	-1	-0.874	-0.910	84.730	-3.638	-3.638	0.000	0.000	0.000	0.000
385	A	393	HIS	1	0.797	0.883	87.975	3.605	3.605	0.000	0.000	0.000	0.000
386	A	394	ILE	0	0.044	0.032	82.763	0.023	0.023	0.000	0.000	0.000	0.000
387	A	395	SER	0	-0.018	-0.011	86.945	-0.011	-0.011	0.000	0.000	0.000	0.000
388	A	396	GLU	-1	-0.925	-0.939	89.011	-3.445	-3.445	0.000	0.000	0.000	0.000
389	A	397	PHE	0	-0.049	-0.007	85.865	0.016	0.016	0.000	0.000	0.000	0.000
390	A	398	SER	0	-0.017	-0.034	88.563	-0.024	-0.024	0.000	0.000	0.000	0.000
391	A	399	GLU	-1	-0.748	-0.873	82.052	-4.025	-4.025	0.000	0.000	0.000	0.000
392	A	400	LYS	1	0.883	0.953	84.820	3.547	3.547	0.000	0.000	0.000	0.000
393	A	401	ASP	-1	-0.802	-0.869	87.196	-3.610	-3.610	0.000	0.000	0.000	0.000
394	A	402	LEU	0	0.023	0.028	80.951	-0.011	-0.011	0.000	0.000	0.000	0.000
395	A	403	LEU	0	0.006	0.007	81.108	-0.031	-0.031	0.000	0.000	0.000	0.000
396	A	404	LEU	0	-0.036	-0.031	83.435	-0.016	-0.016	0.000	0.000	0.000	0.000
397	A	405	ASN	0	-0.024	-0.028	84.998	0.013	0.013	0.000	0.000	0.000	0.000
398	A	406	LEU	0	-0.025	0.007	78.436	-0.026	-0.026	0.000	0.000	0.000	0.000
399	A	407	ILE	0	-0.061	-0.020	80.610	-0.032	-0.032	0.000	0.000	0.000	0.000
400	A	408	SER	0	-0.013	-0.008	82.604	-0.010	-0.010	0.000	0.000	0.000	0.000
401	A	409	ASP	-1	-0.839	-0.911	84.710	-3.828	-3.828	0.000	0.000	0.000	0.000
402	A	410	LYS	1	0.938	0.967	86.313	3.589	3.589	0.000	0.000	0.000	0.000
403	A	411	PRO	0	0.045	0.013	88.078	0.016	0.016	0.000	0.000	0.000	0.000
404	A	412	SER	0	-0.049	-0.036	89.919	0.008	0.008	0.000	0.000	0.000	0.000
405	A	413	GLU	-1	-0.967	-0.975	90.533	-3.576	-3.576	0.000	0.000	0.000	0.000
406	A	414	ILE	0	-0.012	0.007	86.359	0.000	0.000	0.000	0.000	0.000	0.000
407	A	415	SER	0	0.026	-0.005	90.053	0.030	0.030	0.000	0.000	0.000	0.000
408	A	416	GLN	0	0.044	0.017	90.086	-0.024	-0.024	0.000	0.000	0.000	0.000
409	A	417	HIS	0	0.004	0.001	90.750	-0.029	-0.029	0.000	0.000	0.000	0.000
410	A	418	THR	0	-0.009	-0.002	88.631	0.020	0.020	0.000	0.000	0.000	0.000
411	A	419	LEU	0	-0.039	0.000	83.997	-0.049	-0.049	0.000	0.000	0.000	0.000
412	A	420	ASP	-1	-0.844	-0.924	82.127	-3.951	-3.951	0.000	0.000	0.000	0.000
413	A	421	PHE	0	0.028	-0.012	82.939	-0.045	-0.045	0.000	0.000	0.000	0.000
414	A	422	VAL	0	0.004	0.015	81.274	-0.032	-0.032	0.000	0.000	0.000	0.000
415	A	423	LYS	1	0.968	0.986	77.163	4.102	4.102	0.000	0.000	0.000	0.000
416	A	424	ALA	0	-0.013	-0.006	77.988	-0.056	-0.056	0.000	0.000	0.000	0.000
417	A	425	LYS	1	0.829	0.907	78.666	4.022	4.022	0.000	0.000	0.000	0.000
418	A	426	ALA	0	0.022	0.010	75.240	-0.043	-0.043	0.000	0.000	0.000	0.000
419	A	427	MET	0	-0.001	0.012	74.042	-0.065	-0.065	0.000	0.000	0.000	0.000
420	A	428	TYR	0	0.000	-0.010	73.563	-0.043	-0.043	0.000	0.000	0.000	0.000
421	A	429	ILE	0	0.011	0.001	72.980	-0.050	-0.050	0.000	0.000	0.000	0.000
422	A	430	ASP	-1	-0.930	-0.972	70.053	-4.662	-4.662	0.000	0.000	0.000	0.000
423	A	431	ILE	0	-0.045	-0.025	69.190	-0.071	-0.071	0.000	0.000	0.000	0.000
424	A	432	ALA	0	0.013	0.008	69.181	-0.055	-0.055	0.000	0.000	0.000	0.000
425	A	433	LYS	1	0.911	0.961	67.562	4.579	4.579	0.000	0.000	0.000	0.000
426	A	434	GLU	-1	-0.916	-0.943	63.920	-5.170	-5.170	0.000	0.000	0.000	0.000
427	A	435	HIS	0	-0.041	-0.021	63.424	-0.129	-0.129	0.000	0.000	0.000	0.000
428	A	436	TYR	0	-0.053	-0.030	63.072	-0.031	-0.031	0.000	0.000	0.000	0.000
429	A	437	SER	0	0.006	-0.008	58.923	-0.061	-0.061	0.000	0.000	0.000	0.000
430	A	438	ALA	0	0.000	-0.003	59.790	-0.084	-0.084	0.000	0.000	0.000	0.000
431	A	439	PHE	0	-0.016	-0.010	61.019	-0.008	-0.008	0.000	0.000	0.000	0.000
432	A	440	TYR	0	0.062	0.018	59.310	-0.056	-0.056	0.000	0.000	0.000	0.000
433	A	441	LYS	1	0.823	0.919	54.069	5.863	5.863	0.000	0.000	0.000	0.000
434	A	442	PRO	0	0.073	0.031	57.081	-0.077	-0.077	0.000	0.000	0.000	0.000
435	A	443	LEU	0	-0.001	0.012	58.349	-0.011	-0.011	0.000	0.000	0.000	0.000
436	A	444	VAL	0	0.007	0.008	54.329	0.035	0.035	0.000	0.000	0.000	0.000
437	A	445	GLU	-1	-0.846	-0.922	52.721	-6.049	-6.049	0.000	0.000	0.000	0.000
438	A	446	GLU	-1	-0.867	-0.943	53.627	-6.040	-6.040	0.000	0.000	0.000	0.000
439	A	447	ILE	0	-0.066	-0.029	56.237	0.073	0.073	0.000	0.000	0.000	0.000
440	A	448	SER	0	-0.082	-0.077	54.048	0.040	0.040	0.000	0.000	0.000	0.000
441	A	449	GLY	0	0.048	0.035	50.957	-0.122	-0.122	0.000	0.000	0.000	0.000
442	A	450	PRO	0	-0.034	-0.021	47.549	0.003	0.003	0.000	0.000	0.000	0.000
443	A	451	GLY	0	0.048	0.037	49.218	-0.084	-0.084	0.000	0.000	0.000	0.000
444	A	452	ALA	0	0.008	0.007	51.866	0.001	0.001	0.000	0.000	0.000	0.000
445	A	453	ILE	0	-0.031	-0.022	46.669	-0.037	-0.037	0.000	0.000	0.000	0.000
446	A	454	TYR	0	-0.022	-0.038	46.358	-0.093	-0.093	0.000	0.000	0.000	0.000
447	A	455	ASN	0	-0.014	-0.008	48.780	-0.063	-0.063	0.000	0.000	0.000	0.000
448	A	456	ALA	0	-0.008	0.003	50.567	0.018	0.018	0.000	0.000	0.000	0.000
449	A	457	LEU	0	-0.090	-0.037	44.427	-0.047	-0.047	0.000	0.000	0.000	0.000
450	A	458	GLY	0	0.007	0.005	47.419	-0.134	-0.134	0.000	0.000	0.000	0.000
451	A	459	GLY	0	-0.035	0.034	48.856	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	460	ALA	0	0.071	0.019	49.027	0.137	0.137	0.000	0.000	0.000	0.000
453	A	461	GLY	0	-0.014	-0.028	48.776	-0.104	-0.104	0.000	0.000	0.000	0.000
454	A	462	SER	0	-0.027	-0.022	48.291	-0.066	-0.066	0.000	0.000	0.000	0.000
455	A	463	PHE	0	0.001	-0.019	44.120	-0.149	-0.149	0.000	0.000	0.000	0.000
456	A	464	THR	0	-0.006	0.015	45.769	-0.033	-0.033	0.000	0.000	0.000	0.000
457	A	465	THR	0	-0.023	-0.027	43.182	-0.051	-0.051	0.000	0.000	0.000	0.000
458	A	466	THR	0	-0.022	-0.014	45.867	0.051	0.051	0.000	0.000	0.000	0.000
459	A	467	HIS	0	-0.058	-0.026	38.918	-0.116	-0.116	0.000	0.000	0.000	0.000
460	A	468	ARG	1	0.933	0.972	37.809	8.144	8.144	0.000	0.000	0.000	0.000
461	A	469	ARG	1	0.985	0.993	36.576	8.205	8.205	0.000	0.000	0.000	0.000
462	A	470	LEU	0	0.000	0.006	31.201	0.047	0.047	0.000	0.000	0.000	0.000
463	A	471	THR	0	-0.034	-0.028	33.218	0.148	0.148	0.000	0.000	0.000	0.000
464	A	472	GLY	0	0.050	0.026	29.596	-0.122	-0.122	0.000	0.000	0.000	0.000
465	A	473	PRO	0	-0.003	0.006	25.654	0.137	0.137	0.000	0.000	0.000	0.000
466	A	474	MET	0	-0.031	0.002	27.779	0.536	0.536	0.000	0.000	0.000	0.000
467	A	475	LEU	0	0.004	0.001	27.561	-0.304	-0.304	0.000	0.000	0.000	0.000
468	A	476	PRO	0	-0.019	0.012	30.721	0.334	0.334	0.000	0.000	0.000	0.000
469	A	477	THR	0	0.019	-0.010	33.719	0.225	0.225	0.000	0.000	0.000	0.000
470	A	478	THR	0	-0.019	-0.013	36.278	0.247	0.247	0.000	0.000	0.000	0.000
471	A	479	PRO	0	0.079	0.036	38.466	-0.211	-0.211	0.000	0.000	0.000	0.000
472	A	480	PRO	0	0.022	0.008	39.603	-0.131	-0.131	0.000	0.000	0.000	0.000
473	A	481	ARG	1	0.806	0.882	34.400	8.423	8.423	0.000	0.000	0.000	0.000
474	A	482	VAL	0	-0.003	-0.006	34.665	-0.299	-0.299	0.000	0.000	0.000	0.000
475	A	483	LEU	0	-0.006	-0.005	35.564	-0.198	-0.198	0.000	0.000	0.000	0.000
476	A	484	GLN	0	0.067	0.030	32.635	0.109	0.109	0.000	0.000	0.000	0.000
477	A	485	VAL	0	-0.036	-0.006	29.642	-0.221	-0.221	0.000	0.000	0.000	0.000
478	A	486	PHE	0	-0.032	-0.030	29.922	-0.286	-0.286	0.000	0.000	0.000	0.000
479	A	487	CYS	0	-0.018	-0.010	33.743	0.036	0.036	0.000	0.000	0.000	0.000
480	A	488	ASP	-1	-0.674	-0.828	34.368	-8.741	-8.741	0.000	0.000	0.000	0.000
481	A	489	ALA	0	-0.021	-0.014	33.991	-0.293	-0.293	0.000	0.000	0.000	0.000
482	A	490	HIS	0	-0.043	-0.030	34.454	-0.006	-0.006	0.000	0.000	0.000	0.000
483	A	491	ASP	-1	-0.846	-0.905	30.974	-9.724	-9.724	0.000	0.000	0.000	0.000
484	A	492	LYS	1	0.823	0.896	28.797	10.078	10.078	0.000	0.000	0.000	0.000
485	A	493	GLY	0	0.023	0.025	29.221	-0.243	-0.243	0.000	0.000	0.000	0.000
486	A	494	PRO	0	-0.009	-0.008	29.634	-0.090	-0.090	0.000	0.000	0.000	0.000
487	A	495	PHE	0	0.003	-0.002	30.814	0.013	0.013	0.000	0.000	0.000	0.000
488	A	496	VAL	0	0.000	-0.001	33.720	-0.182	-0.182	0.000	0.000	0.000	0.000
489	A	497	SER	0	-0.045	-0.054	35.760	0.225	0.225	0.000	0.000	0.000	0.000
490	A	498	ASP	-1	-0.790	-0.892	39.283	-7.454	-7.454	0.000	0.000	0.000	0.000
491	A	499	ASN	0	-0.053	-0.039	41.793	0.299	0.299	0.000	0.000	0.000	0.000
492	A	500	ILE	0	-0.045	-0.007	41.110	0.190	0.190	0.000	0.000	0.000	0.000
493	A	501	ALA	0	0.020	0.013	41.433	-0.167	-0.167	0.000	0.000	0.000	0.000
494	A	502	ARG	1	0.895	0.939	34.941	8.591	8.591	0.000	0.000	0.000	0.000
495	A	503	TRP	0	-0.047	-0.021	34.947	0.288	0.288	0.000	0.000	0.000	0.000
496	A	504	GLN	0	-0.053	-0.037	34.627	-0.049	-0.049	0.000	0.000	0.000	0.000
497	A	505	THR	0	0.015	0.025	38.826	-0.060	-0.060	0.000	0.000	0.000	0.000
498	A	506	ASN	0	-0.021	-0.014	40.811	0.192	0.192	0.000	0.000	0.000	0.000
499	A	507	VAL	0	0.025	-0.004	43.542	0.021	0.021	0.000	0.000	0.000	0.000
500	A	508	ARG	1	0.893	0.954	43.819	7.159	7.159	0.000	0.000	0.000	0.000
501	A	509	ASP	-1	-0.869	-0.929	42.351	-7.396	-7.396	0.000	0.000	0.000	0.000
502	A	510	LEU	0	-0.024	-0.003	43.439	-0.141	-0.141	0.000	0.000	0.000	0.000
503	A	511	GLY	0	-0.007	0.004	44.836	-0.083	-0.083	0.000	0.000	0.000	0.000
504	A	512	VAL	0	-0.033	-0.019	46.518	0.120	0.120	0.000	0.000	0.000	0.000
505	A	513	LEU	0	0.016	0.014	44.173	-0.167	-0.167	0.000	0.000	0.000	0.000
506	A	514	ASN	0	0.000	-0.016	45.437	0.094	0.094	0.000	0.000	0.000	0.000
507	A	515	ARG	1	0.861	0.933	44.879	7.180	7.180	0.000	0.000	0.000	0.000
508	A	516	GLU	-1	-0.929	-0.958	46.911	-6.652	-6.652	0.000	0.000	0.000	0.000
509	A	517	GLY	0	-0.008	0.003	48.391	-0.038	-0.038	0.000	0.000	0.000	0.000
510	A	518	LEU	0	-0.012	-0.015	48.949	0.124	0.124	0.000	0.000	0.000	0.000
511	A	519	SER	0	-0.010	-0.005	51.568	0.078	0.078	0.000	0.000	0.000	0.000
512	A	520	TRP	0	-0.031	-0.019	51.466	0.099	0.099	0.000	0.000	0.000	0.000
513	A	521	LEU	0	0.024	0.029	55.495	0.069	0.069	0.000	0.000	0.000	0.000
514	A	522	PRO	0	-0.046	-0.016	58.239	-0.008	-0.008	0.000	0.000	0.000	0.000
515	A	523	SER	-1	-0.858	-0.911	61.374	-4.971	-4.971	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:LEU)