FMO DATABASE

FMODB ID: QLRLY

Calculation Name: 5C6T-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | magnesium ion

Ligand 3-letter code: NAG | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5C6T

Chain ID: A

ChEMBL ID:

UniProt ID: P13201

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	572
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9484260.729804
FMO2-HF: Nuclear repulsion	9248381.178794
FMO2-HF: Total energy	-235879.55101
FMO2-MP2: Total energy	-236560.241506

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:88:LYS)

Summations of interaction energy for fragment #1(A:88:LYS)

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.
-88.535	-86.65	0.036	-0.576	-1.345	-0.003

Interaction energy analysis for fragmet #1(A:88:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.839 / q_NPA : 1.897

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	90	PRO	0	-0.027	-0.013	2.959	3.269	5.074	0.037	-0.570	-1.273	-0.003
4	A	91	TYR	0	0.011	-0.011	5.001	5.394	5.474	-0.001	-0.006	-0.072	0.000
5	A	92	ARG	1	0.841	0.901	7.050	60.732	60.732	0.000	0.000	0.000	0.000
6	A	93	VAL	0	0.041	0.027	10.317	2.295	2.295	0.000	0.000	0.000	0.000
7	A	94	CYS	0	-0.086	-0.022	9.769	-0.622	-0.622	0.000	0.000	0.000	0.000
8	A	95	SER	0	0.007	-0.016	14.409	2.398	2.398	0.000	0.000	0.000	0.000
9	A	96	MET	0	0.005	0.010	17.465	-0.968	-0.968	0.000	0.000	0.000	0.000
10	A	97	ALA	0	-0.006	0.014	19.086	0.712	0.712	0.000	0.000	0.000	0.000
11	A	98	GLN	0	0.005	0.000	20.909	1.847	1.847	0.000	0.000	0.000	0.000
12	A	99	GLY	0	0.019	0.007	23.400	-0.312	-0.312	0.000	0.000	0.000	0.000
13	A	100	THR	0	-0.054	-0.014	24.195	0.142	0.142	0.000	0.000	0.000	0.000
14	A	101	ASP	-1	-0.884	-0.951	19.853	-28.437	-28.437	0.000	0.000	0.000	0.000
15	A	102	LEU	0	-0.010	-0.029	21.495	-0.776	-0.776	0.000	0.000	0.000	0.000
16	A	103	ILE	0	-0.004	0.013	20.351	0.407	0.407	0.000	0.000	0.000	0.000
17	A	104	ARG	1	0.862	0.903	23.429	19.731	19.731	0.000	0.000	0.000	0.000
18	A	105	PHE	0	0.039	0.022	21.879	-0.116	-0.116	0.000	0.000	0.000	0.000
19	A	106	GLU	-1	-0.869	-0.925	27.184	-18.307	-18.307	0.000	0.000	0.000	0.000
20	A	107	ARG	1	0.880	0.933	29.768	17.210	17.210	0.000	0.000	0.000	0.000
21	A	108	ASN	0	-0.007	-0.009	26.730	0.518	0.518	0.000	0.000	0.000	0.000
22	A	109	ILE	0	0.034	0.040	28.443	0.060	0.060	0.000	0.000	0.000	0.000
23	A	110	VAL	0	-0.002	-0.011	31.658	0.289	0.289	0.000	0.000	0.000	0.000
24	A	111	CYS	0	0.013	-0.002	30.602	-0.457	-0.457	0.000	0.000	0.000	0.000
25	A	112	THR	0	-0.074	-0.022	36.383	0.136	0.136	0.000	0.000	0.000	0.000
26	A	113	SER	0	0.021	-0.005	40.013	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	114	MET	0	-0.029	-0.007	36.769	0.254	0.254	0.000	0.000	0.000	0.000
28	A	115	LYS	1	0.904	0.950	42.543	13.562	13.562	0.000	0.000	0.000	0.000
29	A	116	PRO	0	-0.012	0.013	43.175	0.386	0.386	0.000	0.000	0.000	0.000
30	A	117	ILE	0	-0.027	-0.012	46.181	0.092	0.092	0.000	0.000	0.000	0.000
31	A	118	ASN	0	0.006	-0.001	48.856	-0.454	-0.454	0.000	0.000	0.000	0.000
32	A	119	GLU	-1	-0.861	-0.938	50.434	-12.541	-12.541	0.000	0.000	0.000	0.000
33	A	120	ASP	-1	-0.805	-0.886	52.519	-10.627	-10.627	0.000	0.000	0.000	0.000
34	A	121	LEU	0	-0.076	-0.064	54.035	-0.204	-0.204	0.000	0.000	0.000	0.000
35	A	122	ASP	-1	-0.806	-0.890	57.345	-9.927	-9.927	0.000	0.000	0.000	0.000
36	A	123	GLU	-1	-0.818	-0.905	60.749	-10.573	-10.573	0.000	0.000	0.000	0.000
37	A	124	GLY	0	0.039	-0.002	62.159	0.166	0.166	0.000	0.000	0.000	0.000
38	A	125	ILE	0	-0.094	-0.028	65.431	-0.053	-0.053	0.000	0.000	0.000	0.000
39	A	126	MET	0	0.012	0.016	64.144	0.027	0.027	0.000	0.000	0.000	0.000
40	A	127	VAL	0	-0.017	-0.010	68.362	0.048	0.048	0.000	0.000	0.000	0.000
41	A	128	VAL	0	0.001	0.006	67.553	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	129	TYR	0	-0.028	-0.036	70.757	0.075	0.075	0.000	0.000	0.000	0.000
43	A	130	LYS	1	0.945	0.968	72.050	8.591	8.591	0.000	0.000	0.000	0.000
44	A	131	ARG	1	0.822	0.892	71.685	8.972	8.972	0.000	0.000	0.000	0.000
45	A	132	ASN	0	-0.012	0.006	75.505	0.031	0.031	0.000	0.000	0.000	0.000
46	A	133	ILE	0	0.066	0.032	74.990	0.076	0.076	0.000	0.000	0.000	0.000
47	A	134	VAL	0	-0.055	-0.022	78.585	0.051	0.051	0.000	0.000	0.000	0.000
48	A	135	ALA	0	-0.028	-0.014	81.722	0.035	0.035	0.000	0.000	0.000	0.000
49	A	136	HIS	0	0.081	0.054	84.736	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	137	THR	0	-0.044	-0.042	87.965	0.022	0.022	0.000	0.000	0.000	0.000
51	A	138	PHE	0	-0.018	-0.001	90.593	0.028	0.028	0.000	0.000	0.000	0.000
52	A	139	LYS	1	0.868	0.941	94.383	6.659	6.659	0.000	0.000	0.000	0.000
53	A	140	VAL	0	-0.003	0.009	97.104	0.026	0.026	0.000	0.000	0.000	0.000
54	A	141	ARG	1	0.783	0.869	99.404	6.269	6.269	0.000	0.000	0.000	0.000
55	A	142	VAL	0	0.033	0.013	101.180	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	143	TYR	0	0.001	0.001	104.246	0.020	0.020	0.000	0.000	0.000	0.000
57	A	144	GLN	0	0.010	-0.024	104.887	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	145	LYS	1	0.781	0.883	109.116	5.594	5.594	0.000	0.000	0.000	0.000
59	A	146	VAL	0	-0.005	-0.005	109.023	-0.049	-0.049	0.000	0.000	0.000	0.000
60	A	147	LEU	0	0.000	0.017	111.586	0.058	0.058	0.000	0.000	0.000	0.000
61	A	148	THR	0	-0.030	-0.027	112.286	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	149	PHE	0	0.032	0.012	114.773	0.056	0.056	0.000	0.000	0.000	0.000
63	A	150	ARG	1	0.856	0.943	113.140	5.660	5.660	0.000	0.000	0.000	0.000
64	A	151	ARG	1	0.906	0.941	117.218	5.495	5.495	0.000	0.000	0.000	0.000
65	A	152	SER	0	-0.075	-0.063	119.750	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	153	TYR	0	0.049	0.018	122.413	0.042	0.042	0.000	0.000	0.000	0.000
67	A	154	ALA	0	-0.013	-0.009	125.138	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	155	TYR	0	0.062	0.038	127.898	0.042	0.042	0.000	0.000	0.000	0.000
69	A	156	HIS	0	0.029	0.020	128.186	0.017	0.017	0.000	0.000	0.000	0.000
70	A	157	ARG	1	0.944	0.975	127.597	5.053	5.053	0.000	0.000	0.000	0.000
71	A	158	THR	0	-0.012	-0.007	125.028	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	159	THR	0	0.014	0.008	123.310	0.031	0.031	0.000	0.000	0.000	0.000
73	A	160	TYR	0	-0.032	-0.016	121.414	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	161	LEU	0	0.030	0.014	114.732	0.021	0.021	0.000	0.000	0.000	0.000
75	A	162	LEU	0	-0.022	-0.007	117.572	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	163	GLY	0	0.011	0.001	114.285	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	164	SER	0	0.012	-0.020	112.113	0.055	0.055	0.000	0.000	0.000	0.000
78	A	165	ASN	0	-0.008	0.016	111.961	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	166	THR	0	0.027	0.000	108.777	0.048	0.048	0.000	0.000	0.000	0.000
80	A	167	GLU	-1	-0.875	-0.900	109.384	-5.801	-5.801	0.000	0.000	0.000	0.000
81	A	168	TYR	0	0.011	0.006	106.254	0.038	0.038	0.000	0.000	0.000	0.000
82	A	169	VAL	0	-0.015	-0.009	108.467	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	170	ALA	0	0.031	0.034	108.635	0.011	0.011	0.000	0.000	0.000	0.000
84	A	171	PRO	0	-0.040	-0.018	110.194	0.057	0.057	0.000	0.000	0.000	0.000
85	A	172	PRO	0	0.045	0.015	112.643	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	173	MET	0	0.045	0.022	110.648	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	174	TRP	0	-0.028	-0.010	113.962	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	175	GLU	-1	-0.749	-0.860	115.807	-5.548	-5.548	0.000	0.000	0.000	0.000
89	A	176	ILE	0	-0.022	-0.011	110.365	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	177	HIS	0	0.060	0.062	112.366	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	178	HIS	0	-0.065	-0.026	114.940	0.020	0.020	0.000	0.000	0.000	0.000
92	A	179	ILE	0	-0.011	-0.021	112.018	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	180	ASN	0	-0.060	-0.049	109.790	0.031	0.031	0.000	0.000	0.000	0.000
94	A	181	SER	0	0.045	0.031	112.469	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	182	HIS	1	0.838	0.923	115.541	5.504	5.504	0.000	0.000	0.000	0.000
96	A	183	SER	0	0.075	0.056	113.874	0.040	0.040	0.000	0.000	0.000	0.000
97	A	184	GLN	0	0.024	0.024	114.901	0.048	0.048	0.000	0.000	0.000	0.000
98	A	185	CYS	0	-0.023	-0.009	112.937	-0.064	-0.064	0.000	0.000	0.000	0.000
99	A	186	TYR	0	0.001	0.016	117.625	0.051	0.051	0.000	0.000	0.000	0.000
100	A	187	SER	0	-0.038	-0.035	119.522	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	188	SER	0	-0.011	-0.023	121.124	0.019	0.019	0.000	0.000	0.000	0.000
102	A	189	TYR	0	0.023	0.017	114.465	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	190	SER	0	0.020	-0.003	119.124	0.060	0.060	0.000	0.000	0.000	0.000
104	A	191	ARG	1	0.825	0.904	113.149	5.649	5.649	0.000	0.000	0.000	0.000
105	A	192	VAL	0	0.024	0.016	118.939	0.039	0.039	0.000	0.000	0.000	0.000
106	A	193	ILE	0	-0.014	-0.008	116.039	-0.063	-0.063	0.000	0.000	0.000	0.000
107	A	194	ALA	0	-0.011	-0.008	118.894	0.049	0.049	0.000	0.000	0.000	0.000
108	A	195	GLY	0	0.011	0.020	120.761	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	196	THR	0	-0.007	-0.008	124.165	0.014	0.014	0.000	0.000	0.000	0.000
110	A	197	VAL	0	0.003	-0.001	122.891	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	198	PHE	0	-0.017	-0.009	121.007	0.044	0.044	0.000	0.000	0.000	0.000
112	A	199	VAL	0	-0.009	-0.011	121.828	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	200	ALA	0	-0.007	0.005	119.826	0.017	0.017	0.000	0.000	0.000	0.000
114	A	201	TYR	0	0.038	0.006	121.670	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	202	HIS	0	0.040	0.010	118.415	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	203	ARG	1	0.839	0.927	118.792	5.381	5.381	0.000	0.000	0.000	0.000
117	A	204	ASP	-1	-0.795	-0.911	124.051	-5.199	-5.199	0.000	0.000	0.000	0.000
118	A	205	SER	0	-0.073	-0.053	126.604	0.021	0.021	0.000	0.000	0.000	0.000
119	A	206	TYR	-1	-0.879	-0.936	124.321	-5.165	-5.165	0.000	0.000	0.000	0.000
120	A	207	GLU	-1	-0.883	-0.935	128.199	-5.036	-5.036	0.000	0.000	0.000	0.000
121	A	208	ASN	0	-0.005	0.000	124.206	-0.077	-0.077	0.000	0.000	0.000	0.000
122	A	209	LYS	0	0.036	0.028	124.426	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	210	THR	0	-0.037	-0.020	121.760	-0.061	-0.061	0.000	0.000	0.000	0.000
124	A	211	MET	0	0.004	-0.003	118.904	0.033	0.033	0.000	0.000	0.000	0.000
125	A	212	GLN	0	-0.003	-0.008	117.506	-0.051	-0.051	0.000	0.000	0.000	0.000
126	A	213	LEU	0	-0.020	-0.012	111.407	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	214	MET	0	-0.027	0.001	112.787	0.026	0.026	0.000	0.000	0.000	0.000
128	A	215	PRO	0	0.002	-0.009	107.709	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	216	ASP	-1	-0.854	-0.927	104.862	-6.133	-6.133	0.000	0.000	0.000	0.000
130	A	217	ASP	-1	-0.853	-0.916	105.537	-6.027	-6.027	0.000	0.000	0.000	0.000
131	A	218	TYR	0	-0.023	-0.013	100.495	-0.038	-0.038	0.000	0.000	0.000	0.000
132	A	219	SER	0	-0.004	-0.029	99.837	-0.095	-0.095	0.000	0.000	0.000	0.000
133	A	220	ASN	0	-0.080	-0.032	96.501	-0.077	-0.077	0.000	0.000	0.000	0.000
134	A	221	THR	0	0.014	0.015	95.236	-0.074	-0.074	0.000	0.000	0.000	0.000
135	A	222	HIS	0	0.007	0.003	90.057	0.028	0.028	0.000	0.000	0.000	0.000
136	A	223	SER	0	-0.074	-0.039	95.675	0.016	0.016	0.000	0.000	0.000	0.000
137	A	224	THR	0	0.004	0.010	98.754	0.003	0.003	0.000	0.000	0.000	0.000
138	A	225	ARG	1	0.924	0.961	99.520	6.428	6.428	0.000	0.000	0.000	0.000
139	A	226	TYR	0	0.018	0.010	104.966	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	227	VAL	0	0.031	0.015	108.729	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	228	THR	0	0.021	-0.003	111.384	0.033	0.033	0.000	0.000	0.000	0.000
142	A	229	VAL	0	-0.030	-0.001	114.195	0.057	0.057	0.000	0.000	0.000	0.000
143	A	230	LYS	1	0.865	0.930	109.710	5.862	5.862	0.000	0.000	0.000	0.000
144	A	231	ASP	-1	-0.864	-0.894	112.673	-5.562	-5.562	0.000	0.000	0.000	0.000
145	A	232	GLN	0	0.009	-0.008	113.145	-0.041	-0.041	0.000	0.000	0.000	0.000
146	A	233	TRP	0	0.027	0.026	116.061	0.014	0.014	0.000	0.000	0.000	0.000
147	A	234	HIS	0	0.013	0.015	119.756	0.010	0.010	0.000	0.000	0.000	0.000
148	A	235	SER	0	0.027	0.017	121.606	0.036	0.036	0.000	0.000	0.000	0.000
149	A	236	ARG	1	0.885	0.932	125.044	4.994	4.994	0.000	0.000	0.000	0.000
150	A	237	GLY	0	0.061	0.042	127.534	0.029	0.029	0.000	0.000	0.000	0.000
151	A	238	SER	0	0.017	0.000	130.289	0.041	0.041	0.000	0.000	0.000	0.000
152	A	239	THR	0	-0.053	-0.017	130.359	0.016	0.016	0.000	0.000	0.000	0.000
153	A	240	ASN	0	0.029	-0.011	130.990	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	241	LEU	0	-0.001	0.014	129.713	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	242	THR	0	-0.020	-0.016	125.101	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	243	ARG	1	0.797	0.895	125.246	5.161	5.161	0.000	0.000	0.000	0.000
157	A	244	GLU	-1	-0.849	-0.929	119.688	-5.473	-5.473	0.000	0.000	0.000	0.000
158	A	245	THR	0	-0.024	0.017	120.742	0.030	0.030	0.000	0.000	0.000	0.000
159	A	246	SER	0	0.012	0.001	119.615	-0.042	-0.042	0.000	0.000	0.000	0.000
160	A	247	ASN	0	-0.010	-0.004	115.292	0.062	0.062	0.000	0.000	0.000	0.000
161	A	248	LEU	0	-0.013	0.002	116.344	-0.055	-0.055	0.000	0.000	0.000	0.000
162	A	249	ASN	0	0.024	0.004	112.052	0.019	0.019	0.000	0.000	0.000	0.000
163	A	251	MET	0	0.032	0.020	106.087	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	252	VAL	0	0.002	0.010	106.481	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	253	THR	0	-0.001	-0.013	101.654	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	254	ILE	0	0.015	0.010	100.313	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	255	THR	0	0.034	0.021	95.665	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	256	THR	0	-0.006	-0.011	92.306	0.046	0.046	0.000	0.000	0.000	0.000
169	A	257	ALA	0	0.013	0.016	93.248	-0.046	-0.046	0.000	0.000	0.000	0.000
170	A	258	ARG	1	0.940	0.954	86.771	7.340	7.340	0.000	0.000	0.000	0.000
171	A	259	SER	0	-0.011	-0.024	88.529	0.027	0.027	0.000	0.000	0.000	0.000
172	A	260	LYS	1	0.942	0.960	79.368	8.037	8.037	0.000	0.000	0.000	0.000
173	A	261	TYR	0	0.046	0.055	81.779	0.026	0.026	0.000	0.000	0.000	0.000
174	A	262	PRO	0	0.000	0.002	83.168	-0.083	-0.083	0.000	0.000	0.000	0.000
175	A	263	TYR	0	-0.033	-0.041	85.155	0.090	0.090	0.000	0.000	0.000	0.000
176	A	264	HIS	0	-0.001	-0.025	88.468	0.076	0.076	0.000	0.000	0.000	0.000
177	A	265	PHE	0	0.024	0.039	86.629	0.056	0.056	0.000	0.000	0.000	0.000
178	A	266	PHE	0	-0.022	0.009	90.437	-0.082	-0.082	0.000	0.000	0.000	0.000
179	A	267	ALA	0	0.046	0.023	90.165	0.040	0.040	0.000	0.000	0.000	0.000
180	A	268	THR	0	-0.011	-0.008	91.982	-0.056	-0.056	0.000	0.000	0.000	0.000
181	A	269	SER	0	-0.023	-0.020	91.578	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	270	THR	0	-0.036	-0.028	92.902	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	271	GLY	0	0.017	0.022	93.510	0.038	0.038	0.000	0.000	0.000	0.000
184	A	272	ASP	-1	-0.851	-0.912	94.577	-6.541	-6.541	0.000	0.000	0.000	0.000
185	A	273	VAL	0	-0.013	-0.009	91.761	-0.061	-0.061	0.000	0.000	0.000	0.000
186	A	274	VAL	0	0.008	0.001	94.347	0.092	0.092	0.000	0.000	0.000	0.000
187	A	275	ASP	-1	-0.867	-0.924	92.765	-7.051	-7.051	0.000	0.000	0.000	0.000
188	A	276	ILE	0	-0.066	-0.052	94.865	0.055	0.055	0.000	0.000	0.000	0.000
189	A	277	SER	0	0.037	0.034	92.036	-0.036	-0.036	0.000	0.000	0.000	0.000
190	A	278	PRO	0	-0.045	-0.033	92.161	0.083	0.083	0.000	0.000	0.000	0.000
191	A	279	PHE	0	0.004	-0.001	90.143	0.061	0.061	0.000	0.000	0.000	0.000
192	A	280	TYR	0	0.012	0.020	95.196	0.009	0.009	0.000	0.000	0.000	0.000
193	A	281	ASN	0	-0.023	-0.008	97.483	0.145	0.145	0.000	0.000	0.000	0.000
194	A	282	GLY	0	0.049	0.010	100.146	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	283	THR	0	-0.015	-0.004	100.621	0.045	0.045	0.000	0.000	0.000	0.000
196	A	284	ASN	0	-0.036	-0.031	95.286	0.021	0.021	0.000	0.000	0.000	0.000
197	A	285	ARG	1	0.930	0.965	95.938	6.507	6.507	0.000	0.000	0.000	0.000
198	A	286	ASN	0	-0.024	-0.014	93.217	-0.061	-0.061	0.000	0.000	0.000	0.000
199	A	287	ALA	0	-0.041	-0.013	91.695	-0.075	-0.075	0.000	0.000	0.000	0.000
200	A	288	SER	0	0.041	0.022	92.480	0.003	0.003	0.000	0.000	0.000	0.000
201	A	289	TYR	0	-0.001	0.008	91.821	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	290	PHE	0	-0.028	-0.025	94.091	0.034	0.034	0.000	0.000	0.000	0.000
203	A	291	GLY	0	-0.003	0.002	95.888	0.006	0.006	0.000	0.000	0.000	0.000
204	A	292	GLU	-1	-0.820	-0.899	96.917	-6.596	-6.596	0.000	0.000	0.000	0.000
205	A	293	ASN	0	-0.016	-0.012	99.568	0.091	0.091	0.000	0.000	0.000	0.000
206	A	294	ALA	0	0.031	0.001	103.127	0.021	0.021	0.000	0.000	0.000	0.000
207	A	295	ASP	-1	-0.952	-0.973	104.989	-6.001	-6.001	0.000	0.000	0.000	0.000
208	A	296	LYS	1	0.865	0.939	105.578	6.124	6.124	0.000	0.000	0.000	0.000
209	A	297	PHE	0	-0.001	0.007	101.749	-0.026	-0.026	0.000	0.000	0.000	0.000
210	A	298	PHE	0	-0.014	-0.002	105.799	0.038	0.038	0.000	0.000	0.000	0.000
211	A	299	ILE	0	0.013	-0.006	102.719	-0.056	-0.056	0.000	0.000	0.000	0.000
212	A	300	PHE	0	-0.028	-0.007	106.713	0.058	0.058	0.000	0.000	0.000	0.000
213	A	301	PRO	0	0.004	-0.006	107.814	-0.048	-0.048	0.000	0.000	0.000	0.000
214	A	302	ASN	0	-0.049	-0.036	108.401	0.014	0.014	0.000	0.000	0.000	0.000
215	A	303	TYR	0	0.030	0.007	109.027	0.051	0.051	0.000	0.000	0.000	0.000
216	A	304	THR	0	0.007	-0.004	109.998	-0.058	-0.058	0.000	0.000	0.000	0.000
217	A	305	ILE	0	0.024	0.007	107.368	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	306	VAL	0	-0.007	-0.004	110.630	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	307	SER	0	-0.055	-0.012	108.217	0.027	0.027	0.000	0.000	0.000	0.000
220	A	308	ASP	-1	-0.855	-0.935	107.583	-6.062	-6.062	0.000	0.000	0.000	0.000
221	A	309	PHE	0	0.001	-0.010	107.074	0.055	0.055	0.000	0.000	0.000	0.000
222	A	310	GLY	0	0.000	-0.005	110.095	0.038	0.038	0.000	0.000	0.000	0.000
223	A	311	ARG	1	0.862	0.920	109.844	5.906	5.906	0.000	0.000	0.000	0.000
224	A	312	PRO	0	0.047	0.030	113.909	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	313	ASN	0	-0.053	-0.033	116.038	0.015	0.015	0.000	0.000	0.000	0.000
226	A	314	SER	0	-0.064	-0.026	112.559	0.026	0.026	0.000	0.000	0.000	0.000
227	A	315	ALA	0	0.019	0.012	112.587	0.036	0.036	0.000	0.000	0.000	0.000
228	A	316	LEU	0	-0.001	-0.008	112.816	-0.029	-0.029	0.000	0.000	0.000	0.000
229	A	317	GLU	-1	-0.826	-0.874	106.710	-6.133	-6.133	0.000	0.000	0.000	0.000
230	A	318	THR	0	-0.026	-0.018	110.155	0.026	0.026	0.000	0.000	0.000	0.000
231	A	319	HIS	1	0.773	0.852	104.466	6.133	6.133	0.000	0.000	0.000	0.000
232	A	320	ARG	1	0.947	0.972	99.991	6.490	6.490	0.000	0.000	0.000	0.000
233	A	321	LEU	0	0.022	0.004	102.209	0.036	0.036	0.000	0.000	0.000	0.000
234	A	322	VAL	0	-0.052	-0.004	103.711	-0.060	-0.060	0.000	0.000	0.000	0.000
235	A	323	ALA	0	0.035	0.033	102.168	0.047	0.047	0.000	0.000	0.000	0.000
236	A	324	PHE	0	-0.016	-0.028	104.189	0.014	0.014	0.000	0.000	0.000	0.000
237	A	325	LEU	0	0.001	-0.001	100.890	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	326	GLU	-1	-0.901	-0.958	104.438	-5.893	-5.893	0.000	0.000	0.000	0.000
239	A	327	ARG	1	0.894	0.954	98.247	6.530	6.530	0.000	0.000	0.000	0.000
240	A	328	ALA	0	0.005	-0.007	105.183	0.061	0.061	0.000	0.000	0.000	0.000
241	A	329	ASP	-1	-0.825	-0.903	102.629	-6.251	-6.251	0.000	0.000	0.000	0.000
242	A	330	SER	0	-0.045	-0.037	103.832	0.014	0.014	0.000	0.000	0.000	0.000
243	A	331	VAL	0	0.010	0.009	106.294	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	332	ILE	0	-0.005	0.009	99.594	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	333	SER	0	0.000	-0.013	103.075	0.035	0.035	0.000	0.000	0.000	0.000
246	A	334	TRP	0	0.045	0.011	98.509	-0.031	-0.031	0.000	0.000	0.000	0.000
247	A	335	ASP	-1	-0.752	-0.837	100.436	-6.257	-6.257	0.000	0.000	0.000	0.000
248	A	336	ILE	0	-0.038	-0.013	98.636	-0.071	-0.071	0.000	0.000	0.000	0.000
249	A	337	GLN	0	0.005	0.002	95.174	0.006	0.006	0.000	0.000	0.000	0.000
250	A	338	ASP	-1	-0.869	-0.941	95.071	-6.842	-6.842	0.000	0.000	0.000	0.000
251	A	339	GLU	-1	-0.851	-0.933	88.634	-7.344	-7.344	0.000	0.000	0.000	0.000
252	A	340	LYS	1	0.835	0.905	86.378	7.489	7.489	0.000	0.000	0.000	0.000
253	A	341	ASN	0	-0.108	-0.049	88.549	-0.080	-0.080	0.000	0.000	0.000	0.000
254	A	342	VAL	0	-0.014	-0.008	90.552	-0.023	-0.023	0.000	0.000	0.000	0.000
255	A	343	THR	0	-0.023	-0.002	86.776	-0.050	-0.050	0.000	0.000	0.000	0.000
256	A	344	CYS	0	-0.024	0.005	82.657	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	345	GLN	0	0.028	0.006	80.152	0.070	0.070	0.000	0.000	0.000	0.000
258	A	346	LEU	0	0.008	0.002	75.652	-0.136	-0.136	0.000	0.000	0.000	0.000
259	A	347	THR	0	-0.012	-0.020	77.047	0.126	0.126	0.000	0.000	0.000	0.000
260	A	348	PHE	0	0.041	0.028	74.214	-0.146	-0.146	0.000	0.000	0.000	0.000
261	A	349	TRP	0	-0.090	-0.047	67.353	0.099	0.099	0.000	0.000	0.000	0.000
262	A	350	GLU	-1	-0.874	-0.948	68.132	-9.420	-9.420	0.000	0.000	0.000	0.000
263	A	351	ALA	0	-0.002	0.000	70.821	0.021	0.021	0.000	0.000	0.000	0.000
264	A	352	SER	0	-0.025	-0.022	64.764	-0.130	-0.130	0.000	0.000	0.000	0.000
265	A	353	GLU	-1	-0.793	-0.902	66.804	-9.420	-9.420	0.000	0.000	0.000	0.000
266	A	354	ARG	1	0.845	0.936	59.068	10.488	10.488	0.000	0.000	0.000	0.000
267	A	355	THR	0	-0.016	0.001	62.148	-0.159	-0.159	0.000	0.000	0.000	0.000
268	A	356	ILE	0	-0.011	-0.012	56.875	0.037	0.037	0.000	0.000	0.000	0.000
269	A	357	ARG	1	0.842	0.938	59.459	10.119	10.119	0.000	0.000	0.000	0.000
270	A	358	SER	0	0.031	0.023	54.833	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	359	GLU	-1	-0.882	-0.939	56.479	-10.725	-10.725	0.000	0.000	0.000	0.000
272	A	360	ALA	0	-0.004	-0.004	53.393	-0.243	-0.243	0.000	0.000	0.000	0.000
273	A	361	GLU	-1	-0.893	-0.943	52.017	-11.975	-11.975	0.000	0.000	0.000	0.000
274	A	362	ASP	-1	-0.895	-0.951	54.519	-11.146	-11.146	0.000	0.000	0.000	0.000
275	A	363	SER	0	-0.075	-0.057	56.573	0.169	0.169	0.000	0.000	0.000	0.000
276	A	364	TYR	0	0.005	0.018	57.871	-0.085	-0.085	0.000	0.000	0.000	0.000
277	A	365	HIS	1	0.776	0.859	53.706	11.718	11.718	0.000	0.000	0.000	0.000
278	A	366	PHE	0	0.008	0.005	58.421	-0.048	-0.048	0.000	0.000	0.000	0.000
279	A	367	SER	0	-0.015	-0.017	56.633	0.015	0.015	0.000	0.000	0.000	0.000
280	A	368	SER	0	0.022	-0.019	58.990	0.057	0.057	0.000	0.000	0.000	0.000
281	A	369	ALA	0	0.038	0.011	57.915	-0.063	-0.063	0.000	0.000	0.000	0.000
282	A	370	LYS	1	0.847	0.932	59.256	9.570	9.570	0.000	0.000	0.000	0.000
283	A	371	MET	0	-0.022	0.003	62.669	0.083	0.083	0.000	0.000	0.000	0.000
284	A	372	THR	0	-0.058	-0.030	57.593	-0.073	-0.073	0.000	0.000	0.000	0.000
285	A	373	ALA	0	0.030	0.020	58.254	-0.158	-0.158	0.000	0.000	0.000	0.000
286	A	374	THR	0	-0.031	-0.015	56.412	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	375	PHE	0	0.016	0.010	58.997	-0.045	-0.045	0.000	0.000	0.000	0.000
288	A	376	LEU	0	0.025	0.028	56.317	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	377	SER	0	-0.018	-0.010	60.523	0.213	0.213	0.000	0.000	0.000	0.000
290	A	378	LYS	1	0.859	0.924	61.726	9.436	9.436	0.000	0.000	0.000	0.000
291	A	379	LYS	1	0.851	0.915	57.097	11.166	11.166	0.000	0.000	0.000	0.000
292	A	380	GLN	0	-0.023	0.006	63.463	0.126	0.126	0.000	0.000	0.000	0.000
293	A	381	GLU	-1	-0.836	-0.907	67.214	-9.177	-9.177	0.000	0.000	0.000	0.000
294	A	382	VAL	0	-0.031	-0.031	69.298	0.075	0.075	0.000	0.000	0.000	0.000
295	A	383	ASN	0	0.028	0.010	72.616	0.057	0.057	0.000	0.000	0.000	0.000
296	A	384	MET	0	0.069	0.032	75.499	0.097	0.097	0.000	0.000	0.000	0.000
297	A	385	SER	0	-0.029	-0.011	77.558	0.109	0.109	0.000	0.000	0.000	0.000
298	A	386	ASP	-1	-0.866	-0.933	78.054	-8.115	-8.115	0.000	0.000	0.000	0.000
299	A	387	SER	0	-0.006	-0.011	80.048	0.024	0.024	0.000	0.000	0.000	0.000
300	A	388	ALA	0	-0.017	-0.004	78.964	0.061	0.061	0.000	0.000	0.000	0.000
301	A	389	LEU	0	0.006	-0.003	75.821	-0.036	-0.036	0.000	0.000	0.000	0.000
302	A	390	ASP	-1	-0.812	-0.883	79.961	-7.660	-7.660	0.000	0.000	0.000	0.000
303	A	392	VAL	0	0.032	0.010	78.246	0.005	0.005	0.000	0.000	0.000	0.000
304	A	393	ARG	1	0.813	0.903	79.935	7.855	7.855	0.000	0.000	0.000	0.000
305	A	394	ASP	-1	-0.860	-0.942	80.271	-7.733	-7.733	0.000	0.000	0.000	0.000
306	A	395	GLU	-1	-0.864	-0.900	79.940	-8.161	-8.161	0.000	0.000	0.000	0.000
307	A	396	ALA	0	0.038	0.018	76.185	-0.057	-0.057	0.000	0.000	0.000	0.000
308	A	397	ILE	0	0.011	0.005	76.786	-0.107	-0.107	0.000	0.000	0.000	0.000
309	A	398	ASN	0	-0.038	-0.032	78.217	-0.042	-0.042	0.000	0.000	0.000	0.000
310	A	399	LYS	1	0.804	0.911	76.024	8.382	8.382	0.000	0.000	0.000	0.000
311	A	400	LEU	0	0.037	0.012	71.517	-0.087	-0.087	0.000	0.000	0.000	0.000
312	A	401	GLN	0	-0.040	-0.034	74.690	-0.088	-0.088	0.000	0.000	0.000	0.000
313	A	402	GLN	0	0.025	0.026	77.265	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	403	ILE	0	0.037	0.038	70.829	-0.013	-0.013	0.000	0.000	0.000	0.000
315	A	404	PHE	0	-0.023	-0.022	71.470	-0.040	-0.040	0.000	0.000	0.000	0.000
316	A	405	ASN	0	-0.061	-0.035	73.996	0.079	0.079	0.000	0.000	0.000	0.000
317	A	406	THR	0	-0.080	-0.048	75.388	0.056	0.056	0.000	0.000	0.000	0.000
318	A	407	SER	0	0.003	0.025	70.051	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	408	TYR	0	0.012	-0.006	67.239	-0.106	-0.106	0.000	0.000	0.000	0.000
320	A	409	ASN	0	0.005	0.023	67.854	0.151	0.151	0.000	0.000	0.000	0.000
321	A	410	GLN	0	0.011	-0.014	71.034	-0.040	-0.040	0.000	0.000	0.000	0.000
322	A	411	THR	0	-0.018	-0.013	68.110	0.013	0.013	0.000	0.000	0.000	0.000
323	A	412	TYR	0	-0.032	0.002	62.709	-0.036	-0.036	0.000	0.000	0.000	0.000
324	A	413	GLU	-1	-0.840	-0.930	69.038	-8.832	-8.832	0.000	0.000	0.000	0.000
325	A	414	LYS	1	0.886	0.951	69.639	8.344	8.344	0.000	0.000	0.000	0.000
326	A	415	TYR	0	-0.020	-0.004	63.835	0.112	0.112	0.000	0.000	0.000	0.000
327	A	416	GLY	0	0.051	0.026	69.266	-0.062	-0.062	0.000	0.000	0.000	0.000
328	A	417	ASN	0	-0.014	-0.013	70.566	0.097	0.097	0.000	0.000	0.000	0.000
329	A	418	VAL	0	-0.019	-0.003	71.927	-0.104	-0.104	0.000	0.000	0.000	0.000
330	A	419	SER	0	-0.063	-0.027	69.358	0.087	0.087	0.000	0.000	0.000	0.000
331	A	420	VAL	0	0.034	0.000	71.182	-0.029	-0.029	0.000	0.000	0.000	0.000
332	A	421	PHE	0	0.052	0.029	65.846	-0.033	-0.033	0.000	0.000	0.000	0.000
333	A	422	GLU	-1	-0.725	-0.854	68.832	-9.109	-9.109	0.000	0.000	0.000	0.000
334	A	423	THR	0	-0.018	-0.022	64.485	-0.076	-0.076	0.000	0.000	0.000	0.000
335	A	424	THR	0	0.003	-0.014	61.320	0.080	0.080	0.000	0.000	0.000	0.000
336	A	425	GLY	0	0.022	0.008	64.060	-0.038	-0.038	0.000	0.000	0.000	0.000
337	A	426	GLY	0	0.051	0.036	65.517	0.097	0.097	0.000	0.000	0.000	0.000
338	A	427	LEU	0	-0.016	0.014	66.152	0.180	0.180	0.000	0.000	0.000	0.000
339	A	428	VAL	0	-0.012	-0.003	69.415	-0.038	-0.038	0.000	0.000	0.000	0.000
340	A	429	VAL	0	-0.009	0.000	66.235	0.039	0.039	0.000	0.000	0.000	0.000
341	A	430	PHE	0	0.018	0.005	69.554	0.035	0.035	0.000	0.000	0.000	0.000
342	A	431	TRP	0	-0.019	-0.025	63.224	-0.058	-0.058	0.000	0.000	0.000	0.000
343	A	432	GLN	0	-0.032	-0.031	69.038	0.295	0.295	0.000	0.000	0.000	0.000
344	A	433	GLY	0	0.093	0.063	66.462	-0.099	-0.099	0.000	0.000	0.000	0.000
345	A	434	ILE	0	-0.072	-0.044	65.380	0.223	0.223	0.000	0.000	0.000	0.000
346	A	435	LYS	1	0.795	0.892	64.730	9.003	9.003	0.000	0.000	0.000	0.000
347	A	436	GLN	-1	-0.881	-0.932	63.426	-9.659	-9.659	0.000	0.000	0.000	0.000
348	A	469	HIS	0	-0.087	-0.041	71.464	0.065	0.065	0.000	0.000	0.000	0.000
349	A	470	LEU	0	0.025	0.005	73.595	-0.104	-0.104	0.000	0.000	0.000	0.000
350	A	471	SER	0	-0.022	0.007	70.999	0.116	0.116	0.000	0.000	0.000	0.000
351	A	472	ASN	0	-0.016	-0.016	73.489	0.058	0.058	0.000	0.000	0.000	0.000
352	A	473	MET	0	-0.062	-0.008	67.452	-0.028	-0.028	0.000	0.000	0.000	0.000
353	A	474	GLU	-1	-0.901	-0.965	70.862	-8.913	-8.913	0.000	0.000	0.000	0.000
354	A	475	SER	0	-0.044	-0.045	69.782	-0.054	-0.054	0.000	0.000	0.000	0.000
355	A	476	VAL	0	-0.012	-0.005	63.898	0.046	0.046	0.000	0.000	0.000	0.000
356	A	477	HIS	0	-0.003	-0.003	67.212	0.042	0.042	0.000	0.000	0.000	0.000
357	A	478	ASN	0	0.001	0.001	61.524	0.003	0.003	0.000	0.000	0.000	0.000
358	A	479	LEU	0	0.060	0.020	62.963	-0.105	-0.105	0.000	0.000	0.000	0.000
359	A	480	VAL	0	0.043	0.029	57.855	-0.134	-0.134	0.000	0.000	0.000	0.000
360	A	481	TYR	0	-0.017	-0.012	57.480	-0.197	-0.197	0.000	0.000	0.000	0.000
361	A	482	ALA	0	0.045	0.030	57.257	-0.182	-0.182	0.000	0.000	0.000	0.000
362	A	483	GLN	0	0.008	0.010	57.171	-0.035	-0.035	0.000	0.000	0.000	0.000
363	A	484	LEU	0	-0.006	0.012	50.966	-0.223	-0.223	0.000	0.000	0.000	0.000
364	A	485	GLN	0	-0.009	-0.010	52.751	-0.243	-0.243	0.000	0.000	0.000	0.000
365	A	486	PHE	0	0.004	0.010	53.400	-0.181	-0.181	0.000	0.000	0.000	0.000
366	A	487	THR	0	-0.015	-0.013	49.459	-0.190	-0.190	0.000	0.000	0.000	0.000
367	A	488	TYR	0	-0.002	-0.005	45.510	-0.269	-0.269	0.000	0.000	0.000	0.000
368	A	489	ASP	-1	-0.786	-0.879	48.601	-12.373	-12.373	0.000	0.000	0.000	0.000
369	A	490	THR	0	-0.040	-0.019	49.683	-0.139	-0.139	0.000	0.000	0.000	0.000
370	A	491	LEU	0	-0.010	-0.007	45.450	-0.233	-0.233	0.000	0.000	0.000	0.000
371	A	492	ARG	1	0.905	0.959	44.609	12.939	12.939	0.000	0.000	0.000	0.000
372	A	493	GLY	0	0.015	0.006	44.719	-0.236	-0.236	0.000	0.000	0.000	0.000
373	A	494	TYR	0	-0.050	-0.030	42.536	-0.022	-0.022	0.000	0.000	0.000	0.000
374	A	495	ILE	0	0.038	0.014	39.499	-0.247	-0.247	0.000	0.000	0.000	0.000
375	A	496	ASN	0	0.011	0.001	40.594	-0.616	-0.616	0.000	0.000	0.000	0.000
376	A	497	ARG	1	0.902	0.955	41.572	13.121	13.121	0.000	0.000	0.000	0.000
377	A	498	ALA	0	0.016	0.016	39.682	-0.194	-0.194	0.000	0.000	0.000	0.000
378	A	499	LEU	0	0.025	-0.002	35.129	-0.353	-0.353	0.000	0.000	0.000	0.000
379	A	500	ALA	0	0.009	0.020	36.647	-0.379	-0.379	0.000	0.000	0.000	0.000
380	A	501	GLN	0	-0.005	-0.015	38.095	-0.011	-0.011	0.000	0.000	0.000	0.000
381	A	502	ILE	0	0.003	0.009	33.214	-0.200	-0.200	0.000	0.000	0.000	0.000
382	A	503	ALA	0	0.011	0.001	33.336	-0.491	-0.491	0.000	0.000	0.000	0.000
383	A	504	GLU	-1	-0.860	-0.934	34.086	-15.428	-15.428	0.000	0.000	0.000	0.000
384	A	505	ALA	0	0.000	-0.012	35.318	-0.173	-0.173	0.000	0.000	0.000	0.000
385	A	506	TRP	0	0.040	0.027	25.167	-0.153	-0.153	0.000	0.000	0.000	0.000
386	A	508	VAL	0	-0.043	-0.025	31.908	-0.065	-0.065	0.000	0.000	0.000	0.000
387	A	509	ASP	-1	-0.879	-0.932	27.850	-21.650	-21.650	0.000	0.000	0.000	0.000
388	A	510	GLN	0	-0.012	-0.002	25.143	-0.815	-0.815	0.000	0.000	0.000	0.000
389	A	511	ARG	1	0.915	0.960	28.028	16.935	16.935	0.000	0.000	0.000	0.000
390	A	512	ARG	1	0.907	0.953	30.702	18.069	18.069	0.000	0.000	0.000	0.000
391	A	513	THR	0	0.020	-0.007	25.418	-0.298	-0.298	0.000	0.000	0.000	0.000
392	A	514	LEU	0	0.027	0.028	25.579	-0.788	-0.788	0.000	0.000	0.000	0.000
393	A	515	GLU	-1	-0.795	-0.898	26.522	-19.516	-19.516	0.000	0.000	0.000	0.000
394	A	516	VAL	0	0.014	0.013	24.984	0.054	0.054	0.000	0.000	0.000	0.000
395	A	517	PHE	0	0.016	0.015	21.217	-0.648	-0.648	0.000	0.000	0.000	0.000
396	A	518	LYS	1	0.829	0.906	23.749	19.140	19.140	0.000	0.000	0.000	0.000
397	A	519	GLU	-1	-0.907	-0.939	26.215	-20.493	-20.493	0.000	0.000	0.000	0.000
398	A	520	LEU	0	0.036	0.017	22.419	-0.339	-0.339	0.000	0.000	0.000	0.000
399	A	521	SER	0	-0.098	-0.062	21.875	-0.829	-0.829	0.000	0.000	0.000	0.000
400	A	522	LYS	1	0.902	0.942	22.931	21.696	21.696	0.000	0.000	0.000	0.000
401	A	523	ILE	0	-0.031	0.008	22.663	0.230	0.230	0.000	0.000	0.000	0.000
402	A	524	ASN	0	-0.013	-0.021	16.542	-1.148	-1.148	0.000	0.000	0.000	0.000
403	A	525	PRO	0	0.047	0.016	18.994	-0.885	-0.885	0.000	0.000	0.000	0.000
404	A	526	SER	0	-0.013	0.004	14.081	-0.924	-0.924	0.000	0.000	0.000	0.000
405	A	527	ALA	0	0.017	0.020	14.189	-1.842	-1.842	0.000	0.000	0.000	0.000
406	A	528	ILE	0	0.013	0.013	15.260	-0.776	-0.776	0.000	0.000	0.000	0.000
407	A	529	LEU	0	0.020	0.002	16.339	0.107	0.107	0.000	0.000	0.000	0.000
408	A	530	SER	0	-0.017	-0.026	11.209	-1.734	-1.734	0.000	0.000	0.000	0.000
409	A	531	ALA	0	-0.032	-0.012	13.054	-1.197	-1.197	0.000	0.000	0.000	0.000
410	A	532	ILE	0	-0.025	0.005	15.138	0.763	0.763	0.000	0.000	0.000	0.000
411	A	533	TYR	0	-0.028	-0.029	14.857	0.351	0.351	0.000	0.000	0.000	0.000
412	A	534	ASN	0	0.005	0.017	11.386	-3.096	-3.096	0.000	0.000	0.000	0.000
413	A	535	LYS	1	0.909	0.954	9.160	35.005	35.005	0.000	0.000	0.000	0.000
414	A	536	PRO	0	-0.012	0.001	5.540	1.071	1.071	0.000	0.000	0.000	0.000
415	A	537	ILE	0	-0.059	-0.025	8.603	0.663	0.663	0.000	0.000	0.000	0.000
416	A	538	ALA	0	-0.020	-0.007	11.794	0.686	0.686	0.000	0.000	0.000	0.000
417	A	539	ALA	0	0.053	0.022	13.548	0.975	0.975	0.000	0.000	0.000	0.000
418	A	540	ARG	1	0.734	0.834	15.528	33.661	33.661	0.000	0.000	0.000	0.000
419	A	541	PHE	0	0.064	0.024	20.480	0.551	0.551	0.000	0.000	0.000	0.000
420	A	542	MET	0	-0.023	-0.006	23.967	0.163	0.163	0.000	0.000	0.000	0.000
421	A	543	GLY	0	0.035	0.027	26.944	0.240	0.240	0.000	0.000	0.000	0.000
422	A	544	ASP	-1	-0.920	-0.979	28.611	-19.192	-19.192	0.000	0.000	0.000	0.000
423	A	545	VAL	0	-0.098	-0.056	27.273	-0.279	-0.279	0.000	0.000	0.000	0.000
424	A	546	LEU	0	-0.002	0.016	21.393	-0.326	-0.326	0.000	0.000	0.000	0.000
425	A	547	GLY	0	0.085	0.048	21.993	-0.281	-0.281	0.000	0.000	0.000	0.000
426	A	548	LEU	0	0.000	0.000	16.288	-1.010	-1.010	0.000	0.000	0.000	0.000
427	A	549	ALA	0	-0.017	-0.010	16.350	-1.084	-1.084	0.000	0.000	0.000	0.000
428	A	550	SER	0	0.011	0.006	13.167	-2.727	-2.727	0.000	0.000	0.000	0.000
429	A	552	VAL	0	0.051	0.035	11.205	-1.128	-1.128	0.000	0.000	0.000	0.000
430	A	553	THR	0	-0.024	-0.019	6.514	-2.256	-2.256	0.000	0.000	0.000	0.000
431	A	554	ILE	0	-0.026	-0.016	9.578	2.947	2.947	0.000	0.000	0.000	0.000
432	A	555	ASN	0	-0.017	-0.021	10.797	-3.256	-3.256	0.000	0.000	0.000	0.000
433	A	556	GLN	0	0.034	0.026	6.569	-1.347	-1.347	0.000	0.000	0.000	0.000
434	A	557	THR	0	-0.010	0.018	10.815	1.793	1.793	0.000	0.000	0.000	0.000
435	A	558	SER	0	-0.065	-0.045	13.515	1.650	1.650	0.000	0.000	0.000	0.000
436	A	559	VAL	0	0.075	0.042	13.459	1.125	1.125	0.000	0.000	0.000	0.000
437	A	560	LYS	1	0.897	0.939	15.507	29.976	29.976	0.000	0.000	0.000	0.000
438	A	561	VAL	0	0.045	0.032	16.850	0.344	0.344	0.000	0.000	0.000	0.000
439	A	562	LEU	0	-0.015	0.002	19.455	1.039	1.039	0.000	0.000	0.000	0.000
440	A	563	ARG	1	0.979	0.979	23.209	22.149	22.149	0.000	0.000	0.000	0.000
441	A	564	ASP	-1	-0.764	-0.862	25.579	-19.484	-19.484	0.000	0.000	0.000	0.000
442	A	565	MET	0	-0.062	0.004	23.581	-0.924	-0.924	0.000	0.000	0.000	0.000
443	A	566	ASN	0	-0.012	-0.026	27.202	0.528	0.528	0.000	0.000	0.000	0.000
444	A	567	VAL	0	-0.049	-0.015	29.307	-0.326	-0.326	0.000	0.000	0.000	0.000
445	A	568	LYS	1	0.801	0.900	31.349	19.390	19.390	0.000	0.000	0.000	0.000
446	A	569	GLU	-1	-0.938	-0.963	33.730	-16.010	-16.010	0.000	0.000	0.000	0.000
447	A	570	SER	0	-0.008	-0.015	35.750	-0.123	-0.123	0.000	0.000	0.000	0.000
448	A	571	PRO	0	0.044	0.034	35.598	-0.360	-0.360	0.000	0.000	0.000	0.000
449	A	572	GLY	0	0.008	0.011	36.156	0.501	0.501	0.000	0.000	0.000	0.000
450	A	573	ARG	0	0.051	0.067	31.537	-0.635	-0.635	0.000	0.000	0.000	0.000
451	A	574	CYS	0	-0.090	-0.044	29.471	0.043	0.043	0.000	0.000	0.000	0.000
452	A	575	TYR	0	-0.014	-0.010	24.628	-0.378	-0.378	0.000	0.000	0.000	0.000
453	A	576	SER	0	-0.053	-0.068	23.986	-0.317	-0.317	0.000	0.000	0.000	0.000
454	A	577	ARG	1	0.843	0.904	15.683	33.281	33.281	0.000	0.000	0.000	0.000
455	A	578	PRO	0	0.044	0.022	18.886	0.820	0.820	0.000	0.000	0.000	0.000
456	A	579	VAL	0	0.025	0.013	19.998	-1.231	-1.231	0.000	0.000	0.000	0.000
457	A	580	VAL	0	-0.056	-0.037	16.306	-0.547	-0.547	0.000	0.000	0.000	0.000
458	A	581	ILE	0	-0.007	0.011	19.663	0.700	0.700	0.000	0.000	0.000	0.000
459	A	582	PHE	0	-0.007	-0.022	15.762	-1.763	-1.763	0.000	0.000	0.000	0.000
460	A	583	ASN	0	0.084	0.052	16.751	1.791	1.791	0.000	0.000	0.000	0.000
461	A	584	PHE	0	0.047	0.013	14.965	-2.626	-2.626	0.000	0.000	0.000	0.000
462	A	585	ALA	0	-0.016	-0.011	14.415	1.411	1.411	0.000	0.000	0.000	0.000
463	A	586	ASN	0	0.000	0.009	15.005	-2.567	-2.567	0.000	0.000	0.000	0.000
464	A	587	SER	0	0.033	0.001	18.332	1.368	1.368	0.000	0.000	0.000	0.000
465	A	588	SER	0	-0.009	-0.013	20.057	-1.017	-1.017	0.000	0.000	0.000	0.000
466	A	589	TYR	0	-0.034	0.006	21.898	0.912	0.912	0.000	0.000	0.000	0.000
467	A	590	VAL	0	0.009	0.012	21.036	-1.286	-1.286	0.000	0.000	0.000	0.000
468	A	591	GLN	0	-0.029	-0.014	19.176	1.377	1.377	0.000	0.000	0.000	0.000
469	A	592	TYR	0	0.026	-0.008	20.959	-0.845	-0.845	0.000	0.000	0.000	0.000
470	A	593	GLY	0	0.053	0.036	19.022	0.439	0.439	0.000	0.000	0.000	0.000
471	A	594	GLN	0	-0.047	-0.019	19.243	0.459	0.459	0.000	0.000	0.000	0.000
472	A	595	LEU	0	0.003	0.009	13.647	-0.779	-0.779	0.000	0.000	0.000	0.000
473	A	596	GLY	0	0.056	0.043	15.006	1.726	1.726	0.000	0.000	0.000	0.000
474	A	597	GLU	-1	-0.839	-0.927	13.167	-34.819	-34.819	0.000	0.000	0.000	0.000
475	A	598	ASP	-1	-0.820	-0.915	8.552	-54.310	-54.310	0.000	0.000	0.000	0.000
476	A	599	ASN	0	-0.034	-0.010	5.774	-0.108	-0.108	0.000	0.000	0.000	0.000
477	A	600	GLU	-1	-0.776	-0.864	9.408	-40.765	-40.765	0.000	0.000	0.000	0.000
478	A	601	ILE	0	-0.039	-0.017	11.980	2.050	2.050	0.000	0.000	0.000	0.000
479	A	602	LEU	0	-0.024	-0.005	14.833	0.159	0.159	0.000	0.000	0.000	0.000
480	A	603	LEU	0	0.035	0.007	18.005	0.654	0.654	0.000	0.000	0.000	0.000
481	A	604	GLY	0	0.065	0.022	19.978	0.643	0.643	0.000	0.000	0.000	0.000
482	A	605	ASN	0	-0.061	-0.015	22.039	0.410	0.410	0.000	0.000	0.000	0.000
483	A	606	HIS	0	-0.014	-0.004	21.893	-1.099	-1.099	0.000	0.000	0.000	0.000
484	A	607	ARG	1	0.875	0.922	17.621	31.251	31.251	0.000	0.000	0.000	0.000
485	A	608	THR	0	0.027	0.006	24.580	-0.547	-0.547	0.000	0.000	0.000	0.000
486	A	609	GLU	-1	-0.796	-0.835	27.211	-21.814	-21.814	0.000	0.000	0.000	0.000
487	A	610	GLU	0	0.034	-0.033	29.704	0.139	0.139	0.000	0.000	0.000	0.000
488	A	612	GLN	0	0.018	0.016	31.890	0.168	0.168	0.000	0.000	0.000	0.000
489	A	613	LEU	0	-0.022	0.006	32.874	-0.434	-0.434	0.000	0.000	0.000	0.000
490	A	614	PRO	0	-0.022	-0.016	34.197	0.438	0.438	0.000	0.000	0.000	0.000
491	A	615	SER	0	-0.030	-0.034	28.848	-0.385	-0.385	0.000	0.000	0.000	0.000
492	A	616	LEU	0	-0.018	-0.015	25.789	0.130	0.130	0.000	0.000	0.000	0.000
493	A	617	LYS	1	0.843	0.930	23.134	23.435	23.435	0.000	0.000	0.000	0.000
494	A	618	ILE	0	0.031	0.017	18.951	0.008	0.008	0.000	0.000	0.000	0.000
495	A	619	PHE	0	-0.003	-0.006	17.504	-0.725	-0.725	0.000	0.000	0.000	0.000
496	A	620	ILE	0	0.025	0.009	11.993	0.078	0.078	0.000	0.000	0.000	0.000
497	A	621	ALA	0	0.014	0.008	11.698	-0.732	-0.732	0.000	0.000	0.000	0.000
498	A	622	GLY	0	-0.044	-0.018	8.130	0.951	0.951	0.000	0.000	0.000	0.000
499	A	623	ASN	0	-0.029	-0.013	8.014	-8.505	-8.505	0.000	0.000	0.000	0.000
500	A	624	SER	0	-0.004	0.007	10.238	3.142	3.142	0.000	0.000	0.000	0.000
501	A	625	ALA	0	0.049	0.020	14.025	-0.897	-0.897	0.000	0.000	0.000	0.000
502	A	626	TYR	0	-0.012	-0.006	15.262	2.319	2.319	0.000	0.000	0.000	0.000
503	A	627	GLU	-1	-0.759	-0.859	19.978	-23.393	-23.393	0.000	0.000	0.000	0.000
504	A	628	TYR	0	-0.036	-0.048	21.057	-0.086	-0.086	0.000	0.000	0.000	0.000
505	A	629	VAL	0	0.032	0.024	25.667	-0.054	-0.054	0.000	0.000	0.000	0.000
506	A	630	ASP	-1	-0.763	-0.879	29.097	-18.679	-18.679	0.000	0.000	0.000	0.000
507	A	631	TYR	0	-0.045	-0.039	27.884	0.452	0.452	0.000	0.000	0.000	0.000
508	A	632	LEU	0	0.000	-0.002	27.907	-0.596	-0.596	0.000	0.000	0.000	0.000
509	A	633	PHE	0	-0.046	-0.027	21.962	-0.092	-0.092	0.000	0.000	0.000	0.000
510	A	634	LYS	1	0.893	0.952	26.034	21.034	21.034	0.000	0.000	0.000	0.000
511	A	635	ARG	1	0.813	0.870	24.787	24.113	24.113	0.000	0.000	0.000	0.000
512	A	636	MET	0	0.001	0.012	18.902	-0.830	-0.830	0.000	0.000	0.000	0.000
513	A	637	ILE	0	-0.041	-0.024	19.659	1.306	1.306	0.000	0.000	0.000	0.000
514	A	638	ASP	-1	-0.799	-0.881	16.896	-34.894	-34.894	0.000	0.000	0.000	0.000
515	A	639	LEU	0	-0.008	-0.014	11.527	0.602	0.602	0.000	0.000	0.000	0.000
516	A	640	SER	0	-0.077	-0.059	14.805	-0.391	-0.391	0.000	0.000	0.000	0.000
517	A	641	SER	0	-0.045	-0.019	15.792	1.084	1.084	0.000	0.000	0.000	0.000
518	A	642	ILE	0	-0.053	-0.019	17.238	1.303	1.303	0.000	0.000	0.000	0.000
519	A	643	SER	0	0.015	0.007	17.455	-1.705	-1.705	0.000	0.000	0.000	0.000
520	A	644	THR	0	-0.021	-0.012	14.289	-0.213	-0.213	0.000	0.000	0.000	0.000
521	A	645	VAL	0	-0.037	-0.021	17.671	0.648	0.648	0.000	0.000	0.000	0.000
522	A	646	ASP	-1	-0.862	-0.927	18.468	-30.090	-30.090	0.000	0.000	0.000	0.000
523	A	647	SER	0	-0.058	-0.039	20.029	1.028	1.028	0.000	0.000	0.000	0.000
524	A	648	MET	0	-0.019	-0.001	20.164	0.297	0.297	0.000	0.000	0.000	0.000
525	A	649	ILE	0	-0.005	-0.005	22.115	0.945	0.945	0.000	0.000	0.000	0.000
526	A	650	ALA	0	-0.015	-0.002	24.067	-0.214	-0.214	0.000	0.000	0.000	0.000
527	A	651	LEU	0	-0.044	-0.026	25.281	1.153	1.153	0.000	0.000	0.000	0.000
528	A	652	ASP	-1	-0.910	-0.942	24.050	-26.096	-26.096	0.000	0.000	0.000	0.000
529	A	653	ILE	0	-0.068	-0.045	26.874	0.893	0.893	0.000	0.000	0.000	0.000
530	A	654	ASP	-1	-0.911	-0.945	29.324	-20.724	-20.724	0.000	0.000	0.000	0.000
531	A	655	PRO	0	-0.041	-0.019	29.484	0.451	0.451	0.000	0.000	0.000	0.000
532	A	656	LEU	0	-0.032	-0.023	32.350	0.334	0.334	0.000	0.000	0.000	0.000
533	A	657	GLU	-1	-0.905	-0.960	33.424	-18.289	-18.289	0.000	0.000	0.000	0.000
534	A	658	ASN	0	-0.076	-0.037	36.811	0.471	0.471	0.000	0.000	0.000	0.000
535	A	659	THR	0	-0.043	-0.026	39.135	0.092	0.092	0.000	0.000	0.000	0.000
536	A	660	ASP	-1	-0.870	-0.918	42.612	-14.551	-14.551	0.000	0.000	0.000	0.000
537	A	661	PHE	0	-0.035	-0.024	44.920	0.294	0.294	0.000	0.000	0.000	0.000
538	A	662	ARG	1	0.953	0.983	48.345	12.163	12.163	0.000	0.000	0.000	0.000
539	A	663	VAL	0	0.019	0.001	50.897	0.122	0.122	0.000	0.000	0.000	0.000
540	A	664	LEU	0	-0.046	-0.027	54.055	0.000	0.000	0.000	0.000	0.000	0.000
541	A	665	GLU	-1	-0.902	-0.954	56.948	-10.067	-10.067	0.000	0.000	0.000	0.000
542	A	666	LEU	0	-0.052	-0.017	60.417	-0.067	-0.067	0.000	0.000	0.000	0.000
543	A	667	TYR	0	0.029	0.008	62.535	0.083	0.083	0.000	0.000	0.000	0.000
544	A	668	SER	0	-0.015	-0.004	64.896	-0.009	-0.009	0.000	0.000	0.000	0.000
545	A	669	GLN	0	0.026	-0.009	65.907	0.280	0.280	0.000	0.000	0.000	0.000
546	A	670	LYS	1	0.887	0.939	65.868	9.734	9.734	0.000	0.000	0.000	0.000
547	A	671	GLU	-1	-0.830	-0.908	67.314	-9.373	-9.373	0.000	0.000	0.000	0.000
548	A	672	LEU	0	0.005	0.010	67.377	0.116	0.116	0.000	0.000	0.000	0.000
549	A	673	ARG	1	0.854	0.912	71.396	8.387	8.387	0.000	0.000	0.000	0.000
550	A	674	SER	0	-0.046	-0.011	73.716	0.130	0.130	0.000	0.000	0.000	0.000
551	A	675	SER	0	-0.042	-0.022	73.782	0.073	0.073	0.000	0.000	0.000	0.000
552	A	676	ASN	0	-0.066	-0.037	75.841	0.043	0.043	0.000	0.000	0.000	0.000
553	A	677	VAL	0	0.016	0.004	78.872	0.032	0.032	0.000	0.000	0.000	0.000
554	A	678	PHE	0	-0.011	-0.009	82.220	0.109	0.109	0.000	0.000	0.000	0.000
555	A	679	ASP	-1	-0.711	-0.841	79.803	-8.136	-8.136	0.000	0.000	0.000	0.000
556	A	680	LEU	0	0.006	-0.009	81.852	0.092	0.092	0.000	0.000	0.000	0.000
557	A	681	GLU	-1	-0.862	-0.896	79.874	-7.912	-7.912	0.000	0.000	0.000	0.000
558	A	682	GLU	-1	-0.888	-0.947	82.609	-7.646	-7.646	0.000	0.000	0.000	0.000
559	A	683	ILE	0	0.014	0.011	84.430	0.119	0.119	0.000	0.000	0.000	0.000
560	A	684	MET	0	-0.034	-0.020	86.180	0.124	0.124	0.000	0.000	0.000	0.000
561	A	685	ARG	1	0.834	0.903	81.175	7.857	7.857	0.000	0.000	0.000	0.000
562	A	686	GLU	-1	-0.882	-0.935	87.398	-7.066	-7.066	0.000	0.000	0.000	0.000
563	A	687	PHE	0	0.029	0.001	90.122	0.125	0.125	0.000	0.000	0.000	0.000
564	A	688	ASN	0	-0.054	-0.048	89.510	0.043	0.043	0.000	0.000	0.000	0.000
565	A	689	SER	0	0.002	0.011	90.766	0.088	0.088	0.000	0.000	0.000	0.000
566	A	690	TYR	0	-0.019	-0.015	92.680	0.102	0.102	0.000	0.000	0.000	0.000
567	A	691	LYS	1	0.878	0.948	93.363	6.961	6.961	0.000	0.000	0.000	0.000
568	A	692	GLN	0	0.031	0.024	94.748	0.070	0.070	0.000	0.000	0.000	0.000
569	A	693	ARG	1	0.885	0.949	97.026	6.525	6.525	0.000	0.000	0.000	0.000
570	A	694	VAL	0	0.001	0.008	99.753	0.068	0.068	0.000	0.000	0.000	0.000
571	A	695	LYS	1	0.834	0.896	98.988	6.427	6.427	0.000	0.000	0.000	0.000
572	A	696	TYR	-1	-0.892	-0.918	104.052	-6.020	-6.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:88:LYS)