FMO DATABASE

FMODB ID: KGJ43

Calculation Name: 1N7O-A-Xray372

Preferred Name: Hyaluronate lyase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1N7O

Chain ID: A

ChEMBL ID: CHEMBL1795158

UniProt ID: Q54873

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	720
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-18906715.482412
FMO2-HF: Nuclear repulsion	18617844.801727
FMO2-HF: Total energy	-288870.680685
FMO2-MP2: Total energy	-289714.290993

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:170:VAL)

Summations of interaction energy for fragment #1(A:170:VAL)

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.
-16.447	-10.743	8.138	-6.294	-7.548	-0.059

Interaction energy analysis for fragmet #1(A:170:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.021

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	172	ASP	-1	-0.791	-0.899	2.878	-6.088	-2.968	0.547	-1.477	-2.191	-0.007
4	A	173	THR	0	0.066	0.039	4.452	0.145	0.186	-0.001	-0.008	-0.032	0.000
5	A	174	TYR	0	-0.069	-0.051	5.437	0.238	0.238	0.000	0.000	0.000	0.000
6	A	175	THR	0	0.001	-0.012	4.714	0.050	0.159	-0.001	-0.029	-0.078	0.000
7	A	176	ASP	-1	-0.816	-0.912	7.589	0.005	0.005	0.000	0.000	0.000	0.000
8	A	177	ARG	1	0.729	0.854	10.081	0.431	0.431	0.000	0.000	0.000	0.000
9	A	178	LEU	0	0.005	0.005	8.414	0.070	0.070	0.000	0.000	0.000	0.000
10	A	179	ASP	-1	-0.768	-0.871	11.054	0.216	0.216	0.000	0.000	0.000	0.000
11	A	180	ASP	-1	-0.840	-0.902	13.377	-0.123	-0.123	0.000	0.000	0.000	0.000
12	A	181	TRP	0	-0.004	-0.016	14.825	0.035	0.035	0.000	0.000	0.000	0.000
13	A	182	ASN	0	0.019	0.010	12.158	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	183	GLY	0	-0.020	-0.007	16.382	0.030	0.030	0.000	0.000	0.000	0.000
15	A	184	ILE	0	-0.054	-0.036	19.223	0.013	0.013	0.000	0.000	0.000	0.000
16	A	185	ILE	0	-0.031	-0.001	16.528	0.006	0.006	0.000	0.000	0.000	0.000
17	A	186	ALA	0	-0.012	-0.008	19.603	0.007	0.007	0.000	0.000	0.000	0.000
18	A	187	GLY	0	0.019	0.014	20.316	0.006	0.006	0.000	0.000	0.000	0.000
19	A	188	ASN	0	-0.021	-0.023	18.819	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	189	GLN	0	0.017	0.010	17.357	0.017	0.017	0.000	0.000	0.000	0.000
21	A	190	TYR	0	-0.071	-0.037	20.987	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	191	TYR	0	0.009	0.008	24.230	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	192	ASP	-1	-0.812	-0.921	26.172	0.070	0.070	0.000	0.000	0.000	0.000
24	A	193	SER	0	-0.046	-0.021	29.484	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	194	LYS	1	0.880	0.934	31.322	-0.061	-0.061	0.000	0.000	0.000	0.000
26	A	195	ASN	0	0.047	0.039	32.102	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	196	ASP	-1	-0.848	-0.927	33.545	0.027	0.027	0.000	0.000	0.000	0.000
28	A	197	GLN	0	-0.010	0.003	34.420	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	198	MET	0	-0.038	0.008	28.717	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	199	ALA	0	0.025	0.008	30.440	0.001	0.001	0.000	0.000	0.000	0.000
31	A	200	LYS	1	0.828	0.915	32.409	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	201	LEU	0	-0.007	0.005	27.116	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	202	ASN	0	0.049	0.020	27.177	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	203	GLN	0	0.036	0.011	28.875	0.002	0.002	0.000	0.000	0.000	0.000
35	A	204	GLU	-1	-0.792	-0.853	30.670	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	205	LEU	0	-0.015	-0.009	24.554	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	206	GLU	-1	-0.777	-0.847	27.015	0.072	0.072	0.000	0.000	0.000	0.000
38	A	207	GLY	0	-0.007	0.000	28.656	0.002	0.002	0.000	0.000	0.000	0.000
39	A	208	LYS	1	0.864	0.930	27.704	0.017	0.017	0.000	0.000	0.000	0.000
40	A	209	VAL	0	0.008	0.026	24.059	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	210	ALA	0	-0.013	-0.005	26.991	0.001	0.001	0.000	0.000	0.000	0.000
42	A	211	ASP	-1	-0.874	-0.935	30.112	0.004	0.004	0.000	0.000	0.000	0.000
43	A	212	SER	0	-0.079	-0.041	26.905	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	213	LEU	0	0.008	0.004	24.778	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	214	SER	0	-0.037	-0.016	28.639	0.001	0.001	0.000	0.000	0.000	0.000
46	A	215	SER	0	-0.055	-0.042	31.275	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	216	ILE	0	-0.075	-0.010	25.308	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	217	SER	0	-0.041	-0.032	29.728	0.007	0.007	0.000	0.000	0.000	0.000
49	A	218	SER	0	0.012	-0.002	28.909	0.000	0.000	0.000	0.000	0.000	0.000
50	A	219	GLN	0	-0.008	-0.009	30.461	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	220	ALA	0	-0.003	-0.013	31.626	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	221	ASP	-1	-0.833	-0.877	25.165	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	222	ARG	1	0.790	0.866	23.108	0.036	0.036	0.000	0.000	0.000	0.000
54	A	223	ILE	0	-0.002	-0.008	29.655	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	224	TYR	0	0.038	0.017	29.744	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	225	LEU	0	0.007	0.018	23.671	0.006	0.006	0.000	0.000	0.000	0.000
57	A	226	TRP	0	0.051	0.008	24.478	0.003	0.003	0.000	0.000	0.000	0.000
58	A	227	GLU	-1	-0.910	-0.963	31.057	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	228	LYN	0	0.045	0.040	31.870	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	229	PHE	0	-0.049	-0.029	29.861	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	230	SER	0	0.002	0.009	31.505	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	231	ASN	0	-0.012	-0.012	33.161	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	232	TYR	0	0.074	0.032	29.862	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	233	LYS	1	0.959	0.981	31.739	0.060	0.060	0.000	0.000	0.000	0.000
65	A	234	THR	0	-0.050	-0.016	34.453	0.001	0.001	0.000	0.000	0.000	0.000
66	A	235	SER	0	-0.001	-0.028	30.648	0.004	0.004	0.000	0.000	0.000	0.000
67	A	236	ALA	0	0.022	0.019	29.778	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	237	ASN	0	-0.011	-0.009	30.134	0.004	0.004	0.000	0.000	0.000	0.000
69	A	238	LEU	0	-0.015	0.011	25.835	0.003	0.003	0.000	0.000	0.000	0.000
70	A	239	THR	0	-0.027	-0.015	25.452	0.000	0.000	0.000	0.000	0.000	0.000
71	A	240	ALA	0	-0.009	-0.002	25.833	0.000	0.000	0.000	0.000	0.000	0.000
72	A	241	THR	0	-0.009	-0.014	24.424	0.009	0.009	0.000	0.000	0.000	0.000
73	A	242	TYR	0	0.044	-0.012	19.058	0.010	0.010	0.000	0.000	0.000	0.000
74	A	243	ARG	1	0.873	0.947	21.531	0.111	0.111	0.000	0.000	0.000	0.000
75	A	244	LYS	1	0.916	0.974	23.464	0.033	0.033	0.000	0.000	0.000	0.000
76	A	245	LEU	0	-0.018	-0.005	19.284	0.014	0.014	0.000	0.000	0.000	0.000
77	A	246	GLU	-1	-0.805	-0.885	19.093	-0.102	-0.102	0.000	0.000	0.000	0.000
78	A	247	GLU	-1	-0.920	-0.984	20.169	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	248	MET	0	-0.010	-0.010	20.605	0.016	0.016	0.000	0.000	0.000	0.000
80	A	249	ALA	0	0.018	0.013	16.161	0.027	0.027	0.000	0.000	0.000	0.000
81	A	250	LYS	1	0.826	0.923	17.428	0.091	0.091	0.000	0.000	0.000	0.000
82	A	251	GLN	0	0.039	0.006	19.816	0.019	0.019	0.000	0.000	0.000	0.000
83	A	252	VAL	0	-0.005	0.007	16.434	0.020	0.020	0.000	0.000	0.000	0.000
84	A	253	THR	0	-0.018	-0.035	14.674	0.045	0.045	0.000	0.000	0.000	0.000
85	A	254	ASN	0	-0.036	-0.018	17.600	0.011	0.011	0.000	0.000	0.000	0.000
86	A	255	PRO	0	0.015	-0.011	20.146	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	256	SER	0	-0.075	-0.031	22.492	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	257	SER	0	-0.018	-0.006	23.544	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	258	ARG	1	0.803	0.875	25.319	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	259	TYR	0	0.018	-0.006	23.301	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	260	TYR	0	-0.016	0.008	17.687	0.013	0.013	0.000	0.000	0.000	0.000
92	A	261	GLN	0	-0.051	-0.034	15.446	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	262	ASP	-1	-0.830	-0.907	18.960	0.134	0.134	0.000	0.000	0.000	0.000
94	A	263	GLU	-1	-0.836	-0.901	19.851	0.122	0.122	0.000	0.000	0.000	0.000
95	A	264	THR	0	0.002	-0.011	20.443	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	265	VAL	0	-0.024	-0.006	19.953	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	266	VAL	0	-0.007	-0.003	15.041	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	267	ARG	1	0.789	0.890	16.970	-0.090	-0.090	0.000	0.000	0.000	0.000
99	A	268	THR	0	0.019	-0.008	18.909	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	269	VAL	0	0.021	0.010	16.168	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	270	ARG	1	0.778	0.866	11.026	-0.104	-0.104	0.000	0.000	0.000	0.000
102	A	271	ASP	-1	-0.799	-0.893	16.797	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	272	SER	0	-0.039	-0.037	20.395	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	273	MET	0	-0.024	-0.002	14.996	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	274	GLU	-1	-0.774	-0.845	17.017	-0.247	-0.247	0.000	0.000	0.000	0.000
106	A	275	TRP	0	-0.038	-0.016	19.154	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	276	MET	0	0.015	0.001	21.883	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	277	HIS	0	0.060	0.053	18.155	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	278	LYS	1	0.877	0.929	20.952	0.106	0.106	0.000	0.000	0.000	0.000
110	A	279	HIS	0	-0.059	-0.019	23.263	0.016	0.016	0.000	0.000	0.000	0.000
111	A	280	VAL	0	-0.054	-0.027	25.158	0.006	0.006	0.000	0.000	0.000	0.000
112	A	281	TYR	0	-0.022	-0.036	20.429	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	282	ASN	0	0.047	0.008	21.421	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	283	SER	0	0.060	0.010	20.355	0.009	0.009	0.000	0.000	0.000	0.000
115	A	284	GLU	-1	-0.896	-0.946	23.001	-0.222	-0.222	0.000	0.000	0.000	0.000
116	A	285	LYS	1	0.773	0.916	25.918	0.145	0.145	0.000	0.000	0.000	0.000
117	A	286	SER	0	0.026	0.003	27.720	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	287	ILE	0	-0.017	0.001	29.238	0.004	0.004	0.000	0.000	0.000	0.000
119	A	288	VAL	0	-0.008	0.008	31.051	0.009	0.009	0.000	0.000	0.000	0.000
120	A	289	GLY	0	0.039	0.015	32.927	0.001	0.001	0.000	0.000	0.000	0.000
121	A	290	ASN	0	-0.030	-0.037	32.189	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	291	TRP	0	0.065	0.015	29.630	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	292	TRP	0	0.064	0.041	28.474	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	293	ASP	-1	-0.737	-0.845	27.659	-0.118	-0.118	0.000	0.000	0.000	0.000
125	A	294	TYR	0	-0.035	-0.003	25.949	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	295	GLU	-1	-0.768	-0.878	24.453	-0.191	-0.191	0.000	0.000	0.000	0.000
127	A	296	ILE	0	-0.003	-0.005	24.013	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	297	GLY	0	-0.038	-0.021	23.570	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	298	THR	0	0.005	-0.023	21.706	0.013	0.013	0.000	0.000	0.000	0.000
130	A	299	PRO	0	0.008	0.004	19.475	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	300	ARG	1	0.882	0.931	18.587	0.131	0.131	0.000	0.000	0.000	0.000
132	A	301	ALA	0	0.022	0.027	19.110	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	302	ILE	0	-0.006	0.012	15.442	0.016	0.016	0.000	0.000	0.000	0.000
134	A	303	ASN	0	-0.004	-0.019	14.521	-0.058	-0.058	0.000	0.000	0.000	0.000
135	A	304	ASN	0	-0.011	-0.021	14.205	-0.048	-0.048	0.000	0.000	0.000	0.000
136	A	305	THR	0	-0.011	-0.026	15.217	0.037	0.037	0.000	0.000	0.000	0.000
137	A	306	LEU	0	-0.028	-0.016	10.739	0.054	0.054	0.000	0.000	0.000	0.000
138	A	307	SER	0	-0.015	-0.022	10.420	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	308	LEU	0	-0.032	-0.002	11.264	0.066	0.066	0.000	0.000	0.000	0.000
140	A	309	MET	0	-0.035	-0.010	11.813	0.084	0.084	0.000	0.000	0.000	0.000
141	A	310	LYS	1	0.776	0.886	6.759	-0.305	-0.305	0.000	0.000	0.000	0.000
142	A	311	GLU	-1	-0.828	-0.903	6.152	1.523	1.523	0.000	0.000	0.000	0.000
143	A	312	TYR	0	-0.025	-0.005	8.278	0.056	0.056	0.000	0.000	0.000	0.000
144	A	313	PHE	0	-0.049	-0.024	8.536	-0.125	-0.125	0.000	0.000	0.000	0.000
145	A	314	SER	0	0.018	-0.003	5.650	0.272	0.272	0.000	0.000	0.000	0.000
146	A	315	ASP	-1	-0.774	-0.917	2.012	-17.765	-16.451	6.575	-4.187	-3.703	-0.052
147	A	316	GLU	-1	-0.921	-0.965	5.235	-1.542	-1.448	-0.001	-0.001	-0.091	0.000
148	A	317	GLU	-1	-0.833	-0.870	8.526	0.055	0.055	0.000	0.000	0.000	0.000
149	A	318	ILE	0	0.036	0.025	5.829	0.188	0.188	0.000	0.000	0.000	0.000
150	A	319	LYS	1	0.873	0.957	8.768	1.503	1.503	0.000	0.000	0.000	0.000
151	A	320	LYS	1	0.871	0.927	10.886	0.450	0.450	0.000	0.000	0.000	0.000
152	A	321	TYR	0	-0.047	-0.066	12.495	0.084	0.084	0.000	0.000	0.000	0.000
153	A	322	THR	0	0.007	-0.020	12.179	0.039	0.039	0.000	0.000	0.000	0.000
154	A	323	ASP	-1	-0.847	-0.914	14.730	-0.609	-0.609	0.000	0.000	0.000	0.000
155	A	324	VAL	0	-0.017	0.010	16.756	0.044	0.044	0.000	0.000	0.000	0.000
156	A	325	ILE	0	0.006	0.004	16.235	0.038	0.038	0.000	0.000	0.000	0.000
157	A	326	GLH	0	-0.072	-0.070	16.307	0.047	0.047	0.000	0.000	0.000	0.000
158	A	327	LYS	1	0.835	0.927	19.381	0.227	0.227	0.000	0.000	0.000	0.000
159	A	328	PHE	0	-0.031	-0.035	22.473	0.032	0.032	0.000	0.000	0.000	0.000
160	A	329	VAL	0	-0.028	-0.007	22.112	0.023	0.023	0.000	0.000	0.000	0.000
161	A	330	PRO	0	0.019	0.024	21.339	-0.026	-0.026	0.000	0.000	0.000	0.000
162	A	331	ASP	-1	-0.813	-0.875	22.279	-0.206	-0.206	0.000	0.000	0.000	0.000
163	A	332	PRO	0	0.084	0.031	22.061	0.010	0.010	0.000	0.000	0.000	0.000
164	A	333	GLU	-1	-0.834	-0.893	23.961	-0.139	-0.139	0.000	0.000	0.000	0.000
165	A	334	HIS	1	0.755	0.853	27.437	0.184	0.184	0.000	0.000	0.000	0.000
166	A	335	PHE	0	0.048	0.033	25.714	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	336	ARG	1	0.867	0.919	29.339	0.127	0.127	0.000	0.000	0.000	0.000
168	A	337	LYS	1	0.864	0.924	27.662	0.195	0.195	0.000	0.000	0.000	0.000
169	A	338	THR	0	-0.018	0.005	27.050	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	339	THR	0	-0.053	-0.038	29.943	0.010	0.010	0.000	0.000	0.000	0.000
171	A	340	ASP	-1	-0.834	-0.917	33.720	-0.110	-0.110	0.000	0.000	0.000	0.000
172	A	341	ASN	0	-0.104	-0.048	36.237	0.008	0.008	0.000	0.000	0.000	0.000
173	A	342	PRO	0	0.018	0.005	32.340	0.001	0.001	0.000	0.000	0.000	0.000
174	A	343	VAL	0	-0.022	-0.008	32.847	0.010	0.010	0.000	0.000	0.000	0.000
175	A	344	LYS	1	0.839	0.909	31.691	0.128	0.128	0.000	0.000	0.000	0.000
176	A	345	ALA	0	-0.019	-0.003	28.434	0.005	0.005	0.000	0.000	0.000	0.000
177	A	346	LEU	0	0.029	0.004	30.409	0.000	0.000	0.000	0.000	0.000	0.000
178	A	347	GLY	0	0.091	0.039	32.265	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	348	GLY	0	0.021	0.008	31.265	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	349	ASN	0	-0.083	-0.051	29.431	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	350	LEU	0	-0.035	-0.003	27.007	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	351	VAL	0	-0.012	0.012	26.298	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	352	ASP	-1	-0.768	-0.874	24.724	-0.170	-0.170	0.000	0.000	0.000	0.000
184	A	353	MET	0	-0.022	0.006	23.374	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	354	GLY	0	0.026	0.010	21.342	-0.030	-0.030	0.000	0.000	0.000	0.000
186	A	355	ARG	1	0.729	0.847	19.701	0.115	0.115	0.000	0.000	0.000	0.000
187	A	356	VAL	0	-0.036	0.003	19.293	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	357	LYS	1	0.886	0.913	17.790	0.333	0.333	0.000	0.000	0.000	0.000
189	A	358	VAL	0	-0.018	0.004	16.162	-0.052	-0.052	0.000	0.000	0.000	0.000
190	A	359	ILE	0	-0.003	0.004	14.202	-0.075	-0.075	0.000	0.000	0.000	0.000
191	A	360	ALA	0	0.056	0.037	13.015	-0.100	-0.100	0.000	0.000	0.000	0.000
192	A	361	GLY	0	0.028	0.011	12.210	-0.129	-0.129	0.000	0.000	0.000	0.000
193	A	362	LEU	0	-0.069	-0.038	10.388	-0.144	-0.144	0.000	0.000	0.000	0.000
194	A	363	LEU	0	-0.032	-0.009	8.464	-0.302	-0.302	0.000	0.000	0.000	0.000
195	A	364	ARG	1	0.785	0.888	7.819	0.347	0.347	0.000	0.000	0.000	0.000
196	A	365	LYS	1	0.792	0.906	2.270	5.353	6.379	1.019	-0.592	-1.453	0.000
197	A	366	ASP	-1	-0.840	-0.907	7.958	-0.528	-0.528	0.000	0.000	0.000	0.000
198	A	367	ASP	-1	-0.741	-0.856	11.643	-0.529	-0.529	0.000	0.000	0.000	0.000
199	A	368	GLN	0	-0.020	0.019	13.636	0.115	0.115	0.000	0.000	0.000	0.000
200	A	369	GLU	-1	-0.762	-0.831	14.954	-0.477	-0.477	0.000	0.000	0.000	0.000
201	A	370	ILE	0	0.007	0.019	11.827	0.065	0.065	0.000	0.000	0.000	0.000
202	A	371	SER	0	-0.044	-0.036	16.323	0.066	0.066	0.000	0.000	0.000	0.000
203	A	372	SER	0	-0.044	-0.039	18.894	0.044	0.044	0.000	0.000	0.000	0.000
204	A	373	THR	0	-0.004	-0.042	19.076	0.038	0.038	0.000	0.000	0.000	0.000
205	A	374	ILE	0	-0.028	-0.008	18.040	0.029	0.029	0.000	0.000	0.000	0.000
206	A	375	ARG	1	0.794	0.861	22.032	0.229	0.229	0.000	0.000	0.000	0.000
207	A	376	SER	0	-0.033	-0.028	24.427	0.026	0.026	0.000	0.000	0.000	0.000
208	A	377	ILE	0	0.049	0.021	22.320	0.017	0.017	0.000	0.000	0.000	0.000
209	A	378	GLU	-1	-0.782	-0.861	25.378	-0.161	-0.161	0.000	0.000	0.000	0.000
210	A	379	GLN	0	-0.079	-0.046	28.170	0.021	0.021	0.000	0.000	0.000	0.000
211	A	380	VAL	0	0.023	0.008	29.162	0.010	0.010	0.000	0.000	0.000	0.000
212	A	381	PHE	0	-0.021	0.003	27.339	0.007	0.007	0.000	0.000	0.000	0.000
213	A	382	LYS	1	0.908	0.978	32.527	0.125	0.125	0.000	0.000	0.000	0.000
214	A	383	LEU	0	0.000	0.006	35.884	0.000	0.000	0.000	0.000	0.000	0.000
215	A	384	VAL	0	-0.029	-0.004	38.656	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	385	ASP	-1	-0.849	-0.928	41.320	-0.054	-0.054	0.000	0.000	0.000	0.000
217	A	386	GLN	0	-0.004	-0.017	43.493	0.002	0.002	0.000	0.000	0.000	0.000
218	A	387	GLY	0	0.042	0.040	41.447	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	388	GLU	-1	-0.871	-0.920	36.441	-0.096	-0.096	0.000	0.000	0.000	0.000
220	A	389	GLY	0	0.007	0.010	36.889	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	390	PHE	0	0.036	0.006	34.675	0.005	0.005	0.000	0.000	0.000	0.000
222	A	391	TYR	0	0.015	-0.008	39.519	0.000	0.000	0.000	0.000	0.000	0.000
223	A	392	GLN	0	0.044	0.018	42.929	0.002	0.002	0.000	0.000	0.000	0.000
224	A	393	ASP	-1	-0.728	-0.860	44.853	-0.051	-0.051	0.000	0.000	0.000	0.000
225	A	394	GLY	0	0.019	0.022	43.616	0.003	0.003	0.000	0.000	0.000	0.000
226	A	395	SER	0	-0.039	-0.030	43.392	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	396	TYR	0	-0.073	-0.081	35.538	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	397	ILE	0	-0.009	0.017	40.494	0.003	0.003	0.000	0.000	0.000	0.000
229	A	398	ASP	-1	-0.778	-0.893	35.786	-0.106	-0.106	0.000	0.000	0.000	0.000
230	A	399	HIS	1	0.809	0.875	36.049	0.092	0.092	0.000	0.000	0.000	0.000
231	A	400	THR	0	-0.011	-0.015	39.783	0.004	0.004	0.000	0.000	0.000	0.000
232	A	401	ASN	0	-0.044	-0.035	41.979	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	402	VAL	0	0.019	0.024	42.267	0.004	0.004	0.000	0.000	0.000	0.000
234	A	403	ALA	0	0.041	0.012	42.474	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	404	TYR	0	-0.069	-0.064	39.040	0.001	0.001	0.000	0.000	0.000	0.000
236	A	405	THR	0	0.031	0.004	38.933	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	406	GLY	0	0.023	0.013	38.450	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	407	ALA	0	-0.039	-0.022	36.784	0.002	0.002	0.000	0.000	0.000	0.000
239	A	408	TYR	0	0.009	0.010	33.690	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	409	GLY	0	0.060	0.030	33.826	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	410	ASN	0	-0.012	-0.020	33.923	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	411	VAL	0	-0.026	-0.006	28.890	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	412	LEU	0	-0.029	0.002	29.355	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	413	ILE	0	0.020	0.018	29.733	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	414	ASP	-1	-0.766	-0.849	27.798	-0.098	-0.098	0.000	0.000	0.000	0.000
246	A	415	GLY	0	0.017	-0.005	25.589	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	416	LEU	0	0.007	-0.004	24.716	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	417	SER	0	-0.036	-0.039	25.175	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	418	GLN	0	-0.007	0.006	22.322	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	419	LEU	0	0.006	-0.003	19.816	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	420	LEU	0	0.009	0.008	20.328	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	421	PRO	0	-0.010	-0.012	20.585	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	422	VAL	0	0.017	0.022	15.076	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	423	ILE	0	0.029	0.007	16.737	-0.029	-0.029	0.000	0.000	0.000	0.000
255	A	424	GLN	0	-0.033	-0.016	18.523	-0.027	-0.027	0.000	0.000	0.000	0.000
256	A	425	LYS	1	0.838	0.918	15.326	0.149	0.149	0.000	0.000	0.000	0.000
257	A	426	THR	0	-0.018	-0.014	14.152	-0.042	-0.042	0.000	0.000	0.000	0.000
258	A	427	LYS	1	0.848	0.906	13.323	0.452	0.452	0.000	0.000	0.000	0.000
259	A	428	ASN	0	-0.071	-0.045	15.971	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	429	PRO	0	0.035	0.038	19.104	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	430	ILE	0	0.015	0.002	21.273	0.005	0.005	0.000	0.000	0.000	0.000
262	A	431	ASP	-1	-0.808	-0.879	24.780	-0.114	-0.114	0.000	0.000	0.000	0.000
263	A	432	LYS	1	0.887	0.901	27.775	0.073	0.073	0.000	0.000	0.000	0.000
264	A	433	ASP	-1	-0.836	-0.913	29.794	-0.089	-0.089	0.000	0.000	0.000	0.000
265	A	434	LYS	1	0.782	0.853	29.973	0.107	0.107	0.000	0.000	0.000	0.000
266	A	435	MET	0	-0.002	0.007	26.567	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	436	GLN	0	0.001	0.005	30.760	0.003	0.003	0.000	0.000	0.000	0.000
268	A	437	THR	0	-0.047	-0.040	34.393	0.006	0.006	0.000	0.000	0.000	0.000
269	A	438	MET	0	0.002	0.006	29.044	0.000	0.000	0.000	0.000	0.000	0.000
270	A	439	TYR	0	-0.025	-0.023	32.410	0.003	0.003	0.000	0.000	0.000	0.000
271	A	440	HIS	0	-0.004	0.010	36.893	0.005	0.005	0.000	0.000	0.000	0.000
272	A	441	TRP	0	0.036	0.009	30.939	0.001	0.001	0.000	0.000	0.000	0.000
273	A	442	ILE	0	0.008	0.007	34.030	0.003	0.003	0.000	0.000	0.000	0.000
274	A	443	ASP	-1	-0.788	-0.869	38.382	-0.043	-0.043	0.000	0.000	0.000	0.000
275	A	444	LYS	1	0.806	0.892	41.467	0.051	0.051	0.000	0.000	0.000	0.000
276	A	445	SER	0	-0.043	-0.031	40.046	0.000	0.000	0.000	0.000	0.000	0.000
277	A	446	PHE	0	-0.032	-0.030	35.714	0.001	0.001	0.000	0.000	0.000	0.000
278	A	447	ALA	0	0.020	0.015	40.983	0.003	0.003	0.000	0.000	0.000	0.000
279	A	448	PRO	0	-0.030	-0.024	43.147	0.003	0.003	0.000	0.000	0.000	0.000
280	A	449	LEU	0	-0.013	0.003	42.642	0.002	0.002	0.000	0.000	0.000	0.000
281	A	450	LEU	0	0.019	0.023	40.351	0.000	0.000	0.000	0.000	0.000	0.000
282	A	451	VAL	0	0.016	0.004	44.899	0.002	0.002	0.000	0.000	0.000	0.000
283	A	452	ASN	0	0.013	0.014	47.610	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	453	GLY	0	0.044	0.026	43.713	0.001	0.001	0.000	0.000	0.000	0.000
285	A	454	GLU	-1	-0.898	-0.956	43.191	-0.029	-0.029	0.000	0.000	0.000	0.000
286	A	455	LEU	0	-0.040	-0.015	39.413	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	456	MET	0	-0.017	-0.008	43.480	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	457	ASP	-1	-0.714	-0.835	44.947	-0.041	-0.041	0.000	0.000	0.000	0.000
289	A	458	MET	0	-0.037	0.006	45.434	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	459	SER	0	-0.010	-0.014	43.360	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	460	ARG	1	0.767	0.868	40.212	0.042	0.042	0.000	0.000	0.000	0.000
292	A	461	GLY	0	0.072	0.028	41.089	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	462	ARG	1	0.794	0.871	36.329	0.078	0.078	0.000	0.000	0.000	0.000
294	A	463	SER	0	-0.022	-0.013	38.927	0.000	0.000	0.000	0.000	0.000	0.000
295	A	464	ILE	0	-0.014	0.010	40.535	0.001	0.001	0.000	0.000	0.000	0.000
296	A	465	SER	0	-0.026	-0.020	42.742	0.002	0.002	0.000	0.000	0.000	0.000
297	A	466	ARG	1	0.849	0.887	36.855	0.065	0.065	0.000	0.000	0.000	0.000
298	A	467	ALA	0	0.048	0.023	41.225	0.001	0.001	0.000	0.000	0.000	0.000
299	A	468	ASN	0	-0.031	-0.007	35.045	0.002	0.002	0.000	0.000	0.000	0.000
300	A	469	SER	0	-0.028	-0.022	37.687	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	470	GLU	-1	-0.746	-0.872	39.378	-0.030	-0.030	0.000	0.000	0.000	0.000
302	A	471	GLY	0	0.087	0.038	41.618	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	472	HIS	1	0.839	0.898	42.197	0.023	0.023	0.000	0.000	0.000	0.000
304	A	473	VAL	0	-0.038	-0.007	36.694	0.000	0.000	0.000	0.000	0.000	0.000
305	A	474	ALA	0	0.017	0.002	37.162	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	475	ALA	0	0.053	0.029	37.363	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	476	VAL	0	-0.020	-0.005	34.201	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	477	GLU	-1	-0.873	-0.911	32.190	-0.072	-0.072	0.000	0.000	0.000	0.000
309	A	478	VAL	0	0.007	0.011	33.095	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	479	LEU	0	0.003	0.005	35.097	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	480	ARG	1	0.797	0.885	29.706	0.066	0.066	0.000	0.000	0.000	0.000
312	A	481	GLY	0	0.005	0.006	30.636	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	482	ILE	0	0.012	-0.010	31.387	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	483	HIS	0	-0.030	-0.026	32.625	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	484	ARG	1	0.776	0.867	26.948	0.079	0.079	0.000	0.000	0.000	0.000
316	A	485	ILE	0	0.014	-0.003	28.487	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	486	ALA	0	-0.011	0.008	30.340	0.001	0.001	0.000	0.000	0.000	0.000
318	A	487	ASP	-1	-0.860	-0.929	27.120	-0.034	-0.034	0.000	0.000	0.000	0.000
319	A	488	MET	0	-0.043	0.004	25.796	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	489	SER	0	-0.023	0.004	27.557	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	490	GLU	-1	-0.822	-0.903	30.777	-0.053	-0.053	0.000	0.000	0.000	0.000
322	A	491	GLY	0	0.001	-0.014	32.772	0.000	0.000	0.000	0.000	0.000	0.000
323	A	492	GLU	-1	-0.900	-0.950	36.344	-0.024	-0.024	0.000	0.000	0.000	0.000
324	A	493	THR	0	0.005	0.001	34.912	0.001	0.001	0.000	0.000	0.000	0.000
325	A	494	LYS	1	0.849	0.931	29.850	0.030	0.030	0.000	0.000	0.000	0.000
326	A	495	GLN	0	0.083	0.032	35.170	0.000	0.000	0.000	0.000	0.000	0.000
327	A	496	ARG	1	0.809	0.868	38.378	0.045	0.045	0.000	0.000	0.000	0.000
328	A	497	LEU	0	-0.011	0.002	35.007	0.000	0.000	0.000	0.000	0.000	0.000
329	A	498	GLN	0	0.026	0.007	35.496	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	499	SER	0	0.024	0.001	37.779	0.002	0.002	0.000	0.000	0.000	0.000
331	A	500	LEU	0	-0.058	-0.017	39.634	0.001	0.001	0.000	0.000	0.000	0.000
332	A	501	VAL	0	0.012	-0.008	36.147	0.000	0.000	0.000	0.000	0.000	0.000
333	A	502	LYS	1	0.799	0.925	39.554	0.009	0.009	0.000	0.000	0.000	0.000
334	A	503	THR	0	-0.041	-0.049	41.654	0.001	0.001	0.000	0.000	0.000	0.000
335	A	504	ILE	0	-0.025	-0.006	41.815	0.001	0.001	0.000	0.000	0.000	0.000
336	A	505	VAL	0	0.002	0.001	38.894	0.001	0.001	0.000	0.000	0.000	0.000
337	A	506	GLN	0	0.003	0.002	42.285	0.001	0.001	0.000	0.000	0.000	0.000
338	A	507	SER	0	-0.077	-0.034	45.380	0.001	0.001	0.000	0.000	0.000	0.000
339	A	508	ASP	-1	-0.750	-0.869	44.138	-0.021	-0.021	0.000	0.000	0.000	0.000
340	A	509	SER	0	-0.023	-0.018	46.267	0.001	0.001	0.000	0.000	0.000	0.000
341	A	510	TYR	0	-0.076	-0.061	45.409	0.001	0.001	0.000	0.000	0.000	0.000
342	A	511	TYR	0	-0.034	-0.030	38.291	0.000	0.000	0.000	0.000	0.000	0.000
343	A	512	ASP	-1	-0.829	-0.932	39.368	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	513	VAL	0	0.063	0.020	36.460	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	514	PHE	0	0.016	-0.007	33.995	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	515	LYS	1	0.913	0.980	34.052	0.011	0.011	0.000	0.000	0.000	0.000
347	A	516	ASN	0	-0.038	-0.033	32.851	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	517	LEU	0	-0.037	-0.008	31.130	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	518	LYS	1	0.815	0.893	27.996	0.027	0.027	0.000	0.000	0.000	0.000
350	A	519	THR	0	0.016	-0.006	24.130	0.001	0.001	0.000	0.000	0.000	0.000
351	A	520	TYR	0	0.065	0.019	23.729	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	521	LYS	1	0.933	0.967	23.845	0.047	0.047	0.000	0.000	0.000	0.000
353	A	522	ASP	-1	-0.800	-0.860	26.320	-0.054	-0.054	0.000	0.000	0.000	0.000
354	A	523	ILE	0	-0.021	-0.007	29.024	0.002	0.002	0.000	0.000	0.000	0.000
355	A	524	SER	0	0.015	0.009	28.737	0.001	0.001	0.000	0.000	0.000	0.000
356	A	525	LEU	0	0.021	0.005	27.864	0.001	0.001	0.000	0.000	0.000	0.000
357	A	526	MET	0	0.018	0.030	31.556	0.000	0.000	0.000	0.000	0.000	0.000
358	A	527	GLN	0	0.006	-0.009	33.256	0.002	0.002	0.000	0.000	0.000	0.000
359	A	528	SER	0	-0.015	0.021	33.604	0.000	0.000	0.000	0.000	0.000	0.000
360	A	529	LEU	0	-0.022	-0.001	35.469	0.000	0.000	0.000	0.000	0.000	0.000
361	A	530	LEU	0	-0.017	-0.022	37.199	0.000	0.000	0.000	0.000	0.000	0.000
362	A	531	SER	0	-0.063	-0.052	38.218	0.001	0.001	0.000	0.000	0.000	0.000
363	A	532	ASP	-1	-0.857	-0.925	38.103	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	533	ALA	0	-0.025	-0.030	40.220	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	534	GLY	0	-0.024	0.000	41.785	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	535	VAL	0	-0.093	-0.026	38.358	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	536	ALA	0	0.014	0.010	41.616	0.002	0.002	0.000	0.000	0.000	0.000
368	A	537	SER	0	0.010	-0.028	43.998	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	538	VAL	0	0.012	0.006	46.344	0.002	0.002	0.000	0.000	0.000	0.000
370	A	539	PRO	0	0.017	0.032	48.606	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	540	ARG	1	0.882	0.949	45.548	0.030	0.030	0.000	0.000	0.000	0.000
372	A	541	THR	0	0.037	0.010	49.869	0.002	0.002	0.000	0.000	0.000	0.000
373	A	542	SER	0	-0.012	-0.017	51.884	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	543	TYR	0	-0.029	-0.002	48.558	0.000	0.000	0.000	0.000	0.000	0.000
375	A	544	LEU	0	-0.018	-0.013	52.760	0.000	0.000	0.000	0.000	0.000	0.000
376	A	545	SER	0	0.014	0.013	47.840	0.000	0.000	0.000	0.000	0.000	0.000
377	A	546	ALA	0	0.033	0.010	50.903	0.001	0.001	0.000	0.000	0.000	0.000
378	A	547	PHE	0	-0.024	0.004	45.629	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	548	ASN	0	0.062	0.012	49.269	0.000	0.000	0.000	0.000	0.000	0.000
380	A	549	LYS	1	0.792	0.903	46.899	0.056	0.056	0.000	0.000	0.000	0.000
381	A	550	MET	0	-0.028	0.017	44.781	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	551	ASP	-1	-0.759	-0.800	47.718	-0.045	-0.045	0.000	0.000	0.000	0.000
383	A	552	LYS	1	0.850	0.917	47.674	0.048	0.048	0.000	0.000	0.000	0.000
384	A	553	THR	0	0.005	0.011	50.743	0.000	0.000	0.000	0.000	0.000	0.000
385	A	554	ALA	0	0.000	0.005	49.356	0.000	0.000	0.000	0.000	0.000	0.000
386	A	555	MET	0	-0.013	0.005	51.357	0.000	0.000	0.000	0.000	0.000	0.000
387	A	556	TYR	0	-0.026	-0.004	51.750	0.000	0.000	0.000	0.000	0.000	0.000
388	A	557	ASN	0	0.000	-0.007	53.821	0.001	0.001	0.000	0.000	0.000	0.000
389	A	558	ALA	0	0.065	0.022	54.401	0.001	0.001	0.000	0.000	0.000	0.000
390	A	559	GLU	-1	-0.886	-0.912	55.922	-0.015	-0.015	0.000	0.000	0.000	0.000
391	A	560	LYS	1	0.881	0.914	59.703	0.016	0.016	0.000	0.000	0.000	0.000
392	A	561	GLY	0	-0.004	0.024	55.813	0.001	0.001	0.000	0.000	0.000	0.000
393	A	562	PHE	0	-0.013	-0.012	55.245	0.000	0.000	0.000	0.000	0.000	0.000
394	A	563	GLY	0	0.020	0.009	52.583	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	564	PHE	0	-0.025	-0.022	53.659	0.001	0.001	0.000	0.000	0.000	0.000
396	A	565	GLY	0	0.043	0.021	52.089	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	566	LEU	0	-0.016	-0.006	52.960	0.001	0.001	0.000	0.000	0.000	0.000
398	A	567	SER	0	-0.034	-0.026	50.994	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	568	LEU	0	0.028	0.020	52.778	0.001	0.001	0.000	0.000	0.000	0.000
400	A	569	PHE	0	0.009	-0.007	52.069	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	570	SER	0	0.056	-0.006	52.816	0.002	0.002	0.000	0.000	0.000	0.000
402	A	571	SER	0	0.034	0.022	53.466	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	572	ARG	1	0.797	0.883	49.960	0.043	0.043	0.000	0.000	0.000	0.000
404	A	573	THR	0	-0.036	-0.047	47.799	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	574	LEU	0	-0.043	-0.008	46.066	0.002	0.002	0.000	0.000	0.000	0.000
406	A	575	ASN	0	-0.025	-0.012	48.888	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	576	TYR	0	-0.014	0.006	48.085	0.001	0.001	0.000	0.000	0.000	0.000
408	A	577	GLU	-1	-0.700	-0.808	40.631	-0.075	-0.075	0.000	0.000	0.000	0.000
409	A	578	HIS	0	-0.033	-0.016	44.772	0.001	0.001	0.000	0.000	0.000	0.000
410	A	579	MET	0	-0.003	-0.002	39.262	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	580	ASN	0	-0.026	-0.021	35.869	0.002	0.002	0.000	0.000	0.000	0.000
412	A	581	LYS	1	0.964	0.989	40.081	0.056	0.056	0.000	0.000	0.000	0.000
413	A	582	GLU	-1	-0.766	-0.838	38.256	-0.065	-0.065	0.000	0.000	0.000	0.000
414	A	583	ASN	0	0.021	-0.019	42.750	0.001	0.001	0.000	0.000	0.000	0.000
415	A	584	LYS	1	0.818	0.900	45.844	0.041	0.041	0.000	0.000	0.000	0.000
416	A	585	ARG	1	0.806	0.869	48.445	0.033	0.033	0.000	0.000	0.000	0.000
417	A	586	GLY	0	0.028	0.031	49.457	0.002	0.002	0.000	0.000	0.000	0.000
418	A	587	TRP	0	-0.052	-0.040	50.430	0.000	0.000	0.000	0.000	0.000	0.000
419	A	588	TYR	0	0.031	0.017	53.455	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	589	THR	0	-0.037	-0.035	50.030	0.000	0.000	0.000	0.000	0.000	0.000
421	A	590	SER	0	-0.011	-0.004	50.632	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	591	ASP	-1	-0.803	-0.894	53.265	-0.037	-0.037	0.000	0.000	0.000	0.000
423	A	592	GLY	0	0.041	-0.017	56.706	0.002	0.002	0.000	0.000	0.000	0.000
424	A	593	MET	0	-0.093	-0.009	52.707	0.001	0.001	0.000	0.000	0.000	0.000
425	A	594	PHE	0	-0.019	-0.024	55.459	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	595	TYR	0	-0.015	-0.011	50.127	0.000	0.000	0.000	0.000	0.000	0.000
427	A	596	LEU	0	0.011	0.004	54.126	0.000	0.000	0.000	0.000	0.000	0.000
428	A	597	TYR	0	0.025	0.019	49.038	0.000	0.000	0.000	0.000	0.000	0.000
429	A	598	ASN	0	0.048	0.006	53.290	0.000	0.000	0.000	0.000	0.000	0.000
430	A	599	GLY	0	0.055	0.022	53.853	0.000	0.000	0.000	0.000	0.000	0.000
431	A	600	ASP	-1	-0.854	-0.901	53.917	-0.017	-0.017	0.000	0.000	0.000	0.000
432	A	601	LEU	0	-0.078	-0.030	48.214	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	602	SER	0	-0.029	-0.030	49.123	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	603	HIS	0	0.018	0.034	50.664	0.000	0.000	0.000	0.000	0.000	0.000
435	A	604	TYR	0	-0.001	0.000	48.764	0.000	0.000	0.000	0.000	0.000	0.000
436	A	605	SER	0	-0.062	-0.048	46.362	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	606	ASP	-1	-0.784	-0.853	47.030	-0.016	-0.016	0.000	0.000	0.000	0.000
438	A	607	GLY	0	0.004	-0.004	47.572	0.001	0.001	0.000	0.000	0.000	0.000
439	A	608	TYR	0	0.033	0.034	48.802	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	609	TRP	0	0.010	-0.020	46.831	0.000	0.000	0.000	0.000	0.000	0.000
441	A	610	PRO	0	-0.064	-0.025	47.730	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	611	THR	0	-0.033	-0.026	50.392	0.001	0.001	0.000	0.000	0.000	0.000
443	A	612	VAL	0	-0.021	0.011	52.596	0.001	0.001	0.000	0.000	0.000	0.000
444	A	613	ASN	0	0.019	0.002	55.012	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	614	PRO	0	0.016	-0.006	54.218	0.000	0.000	0.000	0.000	0.000	0.000
446	A	615	TYR	0	-0.014	-0.013	56.200	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	616	LYS	1	0.837	0.928	59.327	0.020	0.020	0.000	0.000	0.000	0.000
448	A	617	MET	0	0.049	0.049	53.332	0.001	0.001	0.000	0.000	0.000	0.000
449	A	618	PRO	0	0.016	0.034	56.338	0.000	0.000	0.000	0.000	0.000	0.000
450	A	619	GLY	0	0.042	0.016	58.085	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	620	THR	0	-0.076	-0.029	57.497	0.000	0.000	0.000	0.000	0.000	0.000
452	A	621	THR	0	-0.004	-0.029	60.515	0.001	0.001	0.000	0.000	0.000	0.000
453	A	622	GLH	0	-0.039	-0.031	58.987	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	623	THR	0	0.029	0.011	63.626	0.001	0.001	0.000	0.000	0.000	0.000
455	A	624	ASP	-1	-0.849	-0.894	63.733	-0.023	-0.023	0.000	0.000	0.000	0.000
456	A	625	ALA	0	0.015	0.017	63.457	0.000	0.000	0.000	0.000	0.000	0.000
457	A	626	LYS	1	0.878	0.929	59.741	0.030	0.030	0.000	0.000	0.000	0.000
458	A	627	ARG	1	0.879	0.949	54.787	0.036	0.036	0.000	0.000	0.000	0.000
459	A	628	ALA	0	-0.020	-0.021	55.350	0.001	0.001	0.000	0.000	0.000	0.000
460	A	629	ASP	-1	-0.774	-0.856	50.639	-0.037	-0.037	0.000	0.000	0.000	0.000
461	A	630	SER	0	-0.028	-0.020	50.013	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	631	ASP	-1	-0.824	-0.882	50.829	-0.040	-0.040	0.000	0.000	0.000	0.000
463	A	632	THR	0	0.002	-0.008	47.646	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	633	GLY	0	0.047	0.039	48.956	0.002	0.002	0.000	0.000	0.000	0.000
465	A	634	LYS	1	0.817	0.888	50.463	0.047	0.047	0.000	0.000	0.000	0.000
466	A	635	VAL	0	0.042	0.039	50.849	0.000	0.000	0.000	0.000	0.000	0.000
467	A	636	LEU	0	-0.069	-0.020	53.210	0.001	0.001	0.000	0.000	0.000	0.000
468	A	637	PRO	0	0.000	-0.017	56.688	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	638	SER	0	0.003	-0.006	59.497	0.000	0.000	0.000	0.000	0.000	0.000
470	A	639	ALA	0	0.037	0.004	57.257	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	640	PHE	0	-0.037	-0.006	58.012	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	641	VAL	0	-0.030	-0.025	56.144	0.001	0.001	0.000	0.000	0.000	0.000
473	A	642	GLY	0	0.003	0.012	55.652	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	643	THR	0	-0.051	-0.056	55.136	0.002	0.002	0.000	0.000	0.000	0.000
475	A	644	SER	0	0.016	0.018	56.525	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	645	LYS	1	0.798	0.880	52.690	0.034	0.034	0.000	0.000	0.000	0.000
477	A	646	LEU	0	-0.007	0.004	57.856	0.000	0.000	0.000	0.000	0.000	0.000
478	A	647	ASP	-1	-0.800	-0.891	58.013	-0.023	-0.023	0.000	0.000	0.000	0.000
479	A	648	ASP	-1	-0.852	-0.944	52.917	-0.032	-0.032	0.000	0.000	0.000	0.000
480	A	649	ALA	0	-0.023	-0.001	55.690	0.000	0.000	0.000	0.000	0.000	0.000
481	A	650	ASN	0	-0.041	-0.021	58.162	0.001	0.001	0.000	0.000	0.000	0.000
482	A	651	ALA	0	0.038	0.020	57.661	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	652	THR	0	-0.008	-0.002	59.753	0.002	0.002	0.000	0.000	0.000	0.000
484	A	653	ALA	0	-0.006	0.004	58.325	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	654	THR	0	0.004	0.001	59.757	0.001	0.001	0.000	0.000	0.000	0.000
486	A	655	MET	0	-0.012	-0.008	56.567	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	656	ASP	-1	-0.813	-0.878	60.663	-0.029	-0.029	0.000	0.000	0.000	0.000
488	A	657	PHE	0	-0.013	0.002	58.649	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	658	THR	0	-0.006	-0.022	61.356	0.001	0.001	0.000	0.000	0.000	0.000
490	A	659	ASN	0	0.016	0.025	60.787	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	660	TRP	0	0.031	-0.008	57.739	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	661	ASN	0	-0.009	-0.004	59.238	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	662	GLN	0	-0.063	-0.032	59.983	0.000	0.000	0.000	0.000	0.000	0.000
494	A	663	THR	0	-0.018	0.012	64.291	0.000	0.000	0.000	0.000	0.000	0.000
495	A	664	LEU	0	0.012	0.006	64.823	0.001	0.001	0.000	0.000	0.000	0.000
496	A	665	THR	0	-0.034	-0.009	65.419	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	666	ALA	0	0.044	0.006	65.436	0.001	0.001	0.000	0.000	0.000	0.000
498	A	667	HIS	1	0.848	0.958	65.156	0.026	0.026	0.000	0.000	0.000	0.000
499	A	668	LYS	1	0.827	0.908	61.215	0.029	0.029	0.000	0.000	0.000	0.000
500	A	669	SER	0	0.021	-0.005	63.156	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	670	TRP	0	-0.008	0.002	60.185	0.001	0.001	0.000	0.000	0.000	0.000
502	A	671	PHE	0	-0.006	0.005	62.316	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	672	MET	0	-0.025	-0.004	57.956	0.001	0.001	0.000	0.000	0.000	0.000
504	A	673	LEU	0	0.034	0.020	61.561	0.000	0.000	0.000	0.000	0.000	0.000
505	A	674	LYS	1	0.867	0.935	60.991	0.018	0.018	0.000	0.000	0.000	0.000
506	A	675	ASP	-1	-0.845	-0.922	60.741	-0.017	-0.017	0.000	0.000	0.000	0.000
507	A	676	LYS	1	0.778	0.886	63.035	0.019	0.019	0.000	0.000	0.000	0.000
508	A	677	ILE	0	-0.005	-0.003	59.667	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	678	ALA	0	0.019	0.014	63.368	0.001	0.001	0.000	0.000	0.000	0.000
510	A	679	PHE	0	-0.008	-0.011	60.163	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	680	LEU	0	-0.034	-0.011	65.550	0.001	0.001	0.000	0.000	0.000	0.000
512	A	681	GLY	0	0.014	0.005	66.328	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	682	SER	0	-0.011	-0.012	68.448	0.001	0.001	0.000	0.000	0.000	0.000
514	A	683	ASN	0	0.013	-0.008	69.812	0.000	0.000	0.000	0.000	0.000	0.000
515	A	684	ILE	0	-0.030	0.013	68.909	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	685	GLN	0	-0.009	-0.010	69.976	0.000	0.000	0.000	0.000	0.000	0.000
517	A	686	ASN	0	0.002	-0.016	69.819	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	687	THR	0	-0.013	0.000	70.317	0.001	0.001	0.000	0.000	0.000	0.000
519	A	688	SER	0	-0.037	-0.044	68.268	0.000	0.000	0.000	0.000	0.000	0.000
520	A	689	THR	0	-0.023	-0.028	71.077	0.000	0.000	0.000	0.000	0.000	0.000
521	A	690	ASP	-1	-0.873	-0.890	67.235	-0.025	-0.025	0.000	0.000	0.000	0.000
522	A	691	THR	0	-0.085	-0.070	69.665	0.001	0.001	0.000	0.000	0.000	0.000
523	A	692	ALA	0	0.050	0.012	68.021	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	693	ALA	0	-0.003	0.000	66.834	0.001	0.001	0.000	0.000	0.000	0.000
525	A	694	THR	0	0.002	0.025	64.470	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	695	THR	0	-0.016	0.007	61.815	0.001	0.001	0.000	0.000	0.000	0.000
527	A	696	ILE	0	-0.047	-0.014	62.844	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	697	ASP	-1	-0.808	-0.905	60.158	-0.022	-0.022	0.000	0.000	0.000	0.000
529	A	698	GLN	0	-0.003	-0.014	58.262	0.001	0.001	0.000	0.000	0.000	0.000
530	A	699	ARG	1	0.877	0.962	55.386	0.020	0.020	0.000	0.000	0.000	0.000
531	A	700	LYS	1	0.866	0.935	51.542	0.020	0.020	0.000	0.000	0.000	0.000
532	A	701	LEU	0	-0.042	-0.035	57.078	0.001	0.001	0.000	0.000	0.000	0.000
533	A	702	GLU	-1	-0.783	-0.865	55.870	-0.012	-0.012	0.000	0.000	0.000	0.000
534	A	703	SER	0	-0.006	-0.008	58.111	0.001	0.001	0.000	0.000	0.000	0.000
535	A	704	SER	0	-0.015	-0.008	56.978	0.001	0.001	0.000	0.000	0.000	0.000
536	A	705	ASN	0	-0.031	-0.013	59.664	0.001	0.001	0.000	0.000	0.000	0.000
537	A	706	PRO	0	0.031	0.031	61.453	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	707	TYR	0	-0.014	-0.031	60.968	0.000	0.000	0.000	0.000	0.000	0.000
539	A	708	LYS	1	0.815	0.904	65.727	0.008	0.008	0.000	0.000	0.000	0.000
540	A	709	VAL	0	0.013	0.000	68.085	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	710	TYR	0	-0.070	-0.073	70.624	0.001	0.001	0.000	0.000	0.000	0.000
542	A	711	VAL	0	0.042	0.013	72.652	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	712	ASN	0	-0.054	-0.043	75.250	0.000	0.000	0.000	0.000	0.000	0.000
544	A	713	ASP	-1	-0.790	-0.847	76.015	-0.009	-0.009	0.000	0.000	0.000	0.000
545	A	714	LYS	1	0.878	0.950	77.269	0.011	0.011	0.000	0.000	0.000	0.000
546	A	715	GLU	-1	-0.797	-0.875	74.152	-0.009	-0.009	0.000	0.000	0.000	0.000
547	A	716	ALA	0	-0.010	-0.003	73.601	0.000	0.000	0.000	0.000	0.000	0.000
548	A	717	SER	0	0.009	0.004	72.893	0.000	0.000	0.000	0.000	0.000	0.000
549	A	718	LEU	0	-0.010	-0.001	68.495	0.000	0.000	0.000	0.000	0.000	0.000
550	A	719	THR	0	-0.047	-0.040	70.235	0.001	0.001	0.000	0.000	0.000	0.000
551	A	720	GLU	-1	-0.808	-0.899	65.045	-0.015	-0.015	0.000	0.000	0.000	0.000
552	A	721	GLN	0	-0.043	-0.011	68.318	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	722	GLU	-1	-0.773	-0.859	67.833	-0.018	-0.018	0.000	0.000	0.000	0.000
554	A	723	LYS	1	0.852	0.932	71.100	0.012	0.012	0.000	0.000	0.000	0.000
555	A	724	ASP	-1	-0.858	-0.933	73.382	-0.016	-0.016	0.000	0.000	0.000	0.000
556	A	725	TYR	0	-0.041	-0.034	73.052	0.001	0.001	0.000	0.000	0.000	0.000
557	A	726	PRO	0	0.045	0.027	76.574	0.000	0.000	0.000	0.000	0.000	0.000
558	A	727	GLU	-1	-0.908	-0.970	79.183	-0.013	-0.013	0.000	0.000	0.000	0.000
559	A	728	THR	0	-0.014	0.007	73.788	0.001	0.001	0.000	0.000	0.000	0.000
560	A	729	GLN	0	-0.014	-0.008	76.303	0.000	0.000	0.000	0.000	0.000	0.000
561	A	730	SER	0	-0.019	-0.021	73.303	0.000	0.000	0.000	0.000	0.000	0.000
562	A	731	VAL	0	0.037	0.019	69.332	0.000	0.000	0.000	0.000	0.000	0.000
563	A	732	PHE	0	-0.037	-0.013	68.058	0.000	0.000	0.000	0.000	0.000	0.000
564	A	733	LEU	0	0.002	0.014	64.173	0.000	0.000	0.000	0.000	0.000	0.000
565	A	734	GLU	-1	-0.807	-0.898	66.253	-0.009	-0.009	0.000	0.000	0.000	0.000
566	A	735	SER	0	0.013	0.017	62.339	0.000	0.000	0.000	0.000	0.000	0.000
567	A	736	SER	0	-0.057	-0.043	63.097	0.000	0.000	0.000	0.000	0.000	0.000
568	A	737	ASP	-1	-0.808	-0.904	59.100	-0.011	-0.011	0.000	0.000	0.000	0.000
569	A	738	SER	0	0.040	-0.002	62.654	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	739	LYS	1	0.805	0.891	58.548	0.012	0.012	0.000	0.000	0.000	0.000
571	A	740	LYS	1	0.843	0.899	56.144	0.011	0.011	0.000	0.000	0.000	0.000
572	A	741	ASN	0	-0.020	0.010	60.298	0.000	0.000	0.000	0.000	0.000	0.000
573	A	742	ILE	0	-0.018	-0.005	60.231	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	743	GLY	0	0.005	0.016	64.327	0.001	0.001	0.000	0.000	0.000	0.000
575	A	744	TYR	0	-0.050	-0.063	62.758	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	745	PHE	0	-0.014	-0.018	68.612	0.001	0.001	0.000	0.000	0.000	0.000
577	A	746	PHE	0	0.045	0.023	69.714	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	747	PHE	0	0.044	0.025	69.671	0.001	0.001	0.000	0.000	0.000	0.000
579	A	748	LYS	1	0.878	0.935	75.029	0.016	0.016	0.000	0.000	0.000	0.000
580	A	749	LYS	1	0.899	0.953	76.475	0.012	0.012	0.000	0.000	0.000	0.000
581	A	750	SER	0	0.030	0.019	74.213	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	751	SER	0	-0.022	-0.016	76.178	0.001	0.001	0.000	0.000	0.000	0.000
583	A	752	ILE	0	-0.035	-0.006	70.924	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	753	SER	0	-0.019	-0.006	70.215	0.000	0.000	0.000	0.000	0.000	0.000
585	A	754	MET	0	-0.026	-0.016	68.694	-0.001	-0.001	0.000	0.000	0.000	0.000
586	A	755	SER	0	-0.005	-0.022	66.663	0.001	0.001	0.000	0.000	0.000	0.000
587	A	756	LYS	1	0.782	0.861	64.998	0.012	0.012	0.000	0.000	0.000	0.000
588	A	757	ALA	0	0.003	0.009	63.671	0.001	0.001	0.000	0.000	0.000	0.000
589	A	758	LEU	0	0.013	0.026	59.235	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	759	GLN	0	-0.083	-0.032	58.029	0.000	0.000	0.000	0.000	0.000	0.000
591	A	760	LYS	1	0.808	0.871	55.911	0.016	0.016	0.000	0.000	0.000	0.000
592	A	761	GLY	0	0.028	0.028	53.404	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	762	ALA	0	0.016	0.016	48.917	0.001	0.001	0.000	0.000	0.000	0.000
594	A	763	TRP	0	0.031	0.005	44.531	-0.002	-0.002	0.000	0.000	0.000	0.000
595	A	764	LYS	1	0.848	0.920	44.164	0.036	0.036	0.000	0.000	0.000	0.000
596	A	765	ASP	-1	-0.806	-0.890	46.670	-0.030	-0.030	0.000	0.000	0.000	0.000
597	A	766	ILE	0	-0.018	-0.001	46.164	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	767	ASN	0	-0.024	-0.027	40.167	-0.004	-0.004	0.000	0.000	0.000	0.000
599	A	768	GLU	-1	-0.843	-0.904	42.978	-0.040	-0.040	0.000	0.000	0.000	0.000
600	A	769	GLY	0	-0.035	-0.001	39.527	0.001	0.001	0.000	0.000	0.000	0.000
601	A	770	GLN	0	-0.033	-0.013	38.553	0.002	0.002	0.000	0.000	0.000	0.000
602	A	771	SER	0	0.013	0.008	42.015	0.001	0.001	0.000	0.000	0.000	0.000
603	A	772	ASP	-1	-0.856	-0.946	44.182	-0.026	-0.026	0.000	0.000	0.000	0.000
604	A	773	LYS	1	0.863	0.932	46.957	0.018	0.018	0.000	0.000	0.000	0.000
605	A	774	GLU	-1	-0.835	-0.908	48.763	-0.018	-0.018	0.000	0.000	0.000	0.000
606	A	775	VAL	0	-0.055	-0.023	48.833	0.001	0.001	0.000	0.000	0.000	0.000
607	A	776	GLU	-1	-0.827	-0.919	52.201	-0.014	-0.014	0.000	0.000	0.000	0.000
608	A	777	ASN	0	-0.034	-0.029	52.101	0.001	0.001	0.000	0.000	0.000	0.000
609	A	778	GLU	-1	-0.806	-0.875	56.334	-0.013	-0.013	0.000	0.000	0.000	0.000
610	A	779	PHE	0	-0.008	-0.010	54.603	-0.001	-0.001	0.000	0.000	0.000	0.000
611	A	780	LEU	0	-0.040	-0.016	60.437	0.001	0.001	0.000	0.000	0.000	0.000
612	A	781	THR	0	-0.022	-0.012	62.274	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	782	ILE	0	-0.002	-0.003	64.082	0.001	0.001	0.000	0.000	0.000	0.000
614	A	783	SER	0	0.008	0.001	65.430	-0.001	-0.001	0.000	0.000	0.000	0.000
615	A	784	GLN	0	-0.016	-0.022	67.600	0.001	0.001	0.000	0.000	0.000	0.000
616	A	785	ALA	0	-0.014	-0.008	69.606	-0.001	-0.001	0.000	0.000	0.000	0.000
617	A	786	HIS	0	-0.034	-0.025	68.257	0.001	0.001	0.000	0.000	0.000	0.000
618	A	787	LYS	1	0.891	0.931	72.738	0.017	0.017	0.000	0.000	0.000	0.000
619	A	788	GLN	0	-0.028	-0.012	75.686	0.000	0.000	0.000	0.000	0.000	0.000
620	A	789	ASN	0	-0.009	-0.002	74.297	-0.001	-0.001	0.000	0.000	0.000	0.000
621	A	790	GLY	0	0.001	-0.003	74.706	0.000	0.000	0.000	0.000	0.000	0.000
622	A	791	ASP	-1	-0.795	-0.877	73.516	-0.019	-0.019	0.000	0.000	0.000	0.000
623	A	792	SER	0	-0.048	-0.043	72.012	0.000	0.000	0.000	0.000	0.000	0.000
624	A	793	TYR	0	0.031	0.037	64.901	0.000	0.000	0.000	0.000	0.000	0.000
625	A	794	GLY	0	0.054	0.002	70.172	-0.001	-0.001	0.000	0.000	0.000	0.000
626	A	795	TYR	0	-0.023	-0.003	63.968	0.001	0.001	0.000	0.000	0.000	0.000
627	A	796	MET	0	-0.026	0.008	67.289	-0.001	-0.001	0.000	0.000	0.000	0.000
628	A	797	LEU	0	0.008	0.016	60.666	0.001	0.001	0.000	0.000	0.000	0.000
629	A	798	ILE	0	-0.015	-0.033	64.711	0.000	0.000	0.000	0.000	0.000	0.000
630	A	799	PRO	0	0.020	0.020	60.451	0.001	0.001	0.000	0.000	0.000	0.000
631	A	800	ASN	0	-0.051	-0.029	57.957	0.000	0.000	0.000	0.000	0.000	0.000
632	A	801	VAL	0	0.005	0.007	62.383	0.000	0.000	0.000	0.000	0.000	0.000
633	A	802	ASP	-1	-0.757	-0.848	66.122	-0.010	-0.010	0.000	0.000	0.000	0.000
634	A	803	ARG	1	0.884	0.913	68.816	0.009	0.009	0.000	0.000	0.000	0.000
635	A	804	ALA	0	-0.034	-0.008	71.656	0.000	0.000	0.000	0.000	0.000	0.000
636	A	805	THR	0	-0.015	-0.048	69.204	0.000	0.000	0.000	0.000	0.000	0.000
637	A	806	PHE	0	0.000	0.002	69.371	-0.001	-0.001	0.000	0.000	0.000	0.000
638	A	807	ASN	0	-0.021	-0.044	71.398	-0.001	-0.001	0.000	0.000	0.000	0.000
639	A	808	GLN	0	-0.035	-0.003	74.773	0.000	0.000	0.000	0.000	0.000	0.000
640	A	809	MET	0	0.020	0.006	67.559	0.000	0.000	0.000	0.000	0.000	0.000
641	A	810	ILE	0	-0.012	-0.003	72.301	0.000	0.000	0.000	0.000	0.000	0.000
642	A	811	LYS	1	0.734	0.860	74.422	0.012	0.012	0.000	0.000	0.000	0.000
643	A	812	GLU	-1	-0.801	-0.880	73.395	-0.013	-0.013	0.000	0.000	0.000	0.000
644	A	813	LEU	0	0.012	0.008	70.071	0.000	0.000	0.000	0.000	0.000	0.000
645	A	814	GLU	-1	-0.837	-0.873	74.713	-0.013	-0.013	0.000	0.000	0.000	0.000
646	A	815	SER	0	-0.058	-0.040	77.836	0.000	0.000	0.000	0.000	0.000	0.000
647	A	816	SER	0	-0.044	-0.028	72.349	0.000	0.000	0.000	0.000	0.000	0.000
648	A	817	LEU	0	-0.042	-0.012	72.139	-0.001	-0.001	0.000	0.000	0.000	0.000
649	A	818	ILE	0	-0.026	-0.011	73.725	0.001	0.001	0.000	0.000	0.000	0.000
650	A	819	GLU	-1	-0.817	-0.911	74.013	-0.018	-0.018	0.000	0.000	0.000	0.000
651	A	820	ASN	0	-0.071	-0.049	71.093	-0.001	-0.001	0.000	0.000	0.000	0.000
652	A	821	ASN	0	0.064	0.049	73.376	-0.001	-0.001	0.000	0.000	0.000	0.000
653	A	822	GLU	-1	-0.834	-0.903	72.417	-0.022	-0.022	0.000	0.000	0.000	0.000
654	A	823	THR	0	-0.053	-0.031	71.905	-0.001	-0.001	0.000	0.000	0.000	0.000
655	A	824	LEU	0	-0.017	-0.003	71.324	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	825	GLN	0	-0.003	0.017	67.511	0.000	0.000	0.000	0.000	0.000	0.000
657	A	826	SER	0	-0.054	-0.043	69.349	0.000	0.000	0.000	0.000	0.000	0.000
658	A	827	VAL	0	0.008	-0.001	68.604	0.001	0.001	0.000	0.000	0.000	0.000
659	A	828	TYR	0	-0.026	-0.015	69.939	0.000	0.000	0.000	0.000	0.000	0.000
660	A	829	ASP	-1	-0.780	-0.893	67.724	-0.017	-0.017	0.000	0.000	0.000	0.000
661	A	830	ALA	0	0.045	0.014	70.801	0.000	0.000	0.000	0.000	0.000	0.000
662	A	831	LYS	1	0.787	0.881	70.743	0.013	0.013	0.000	0.000	0.000	0.000
663	A	832	GLN	0	-0.046	-0.036	64.559	0.000	0.000	0.000	0.000	0.000	0.000
664	A	833	GLY	0	0.028	0.024	68.845	0.000	0.000	0.000	0.000	0.000	0.000
665	A	834	VAL	0	-0.022	-0.008	65.393	0.000	0.000	0.000	0.000	0.000	0.000
666	A	835	TRP	0	-0.015	-0.025	68.377	0.001	0.001	0.000	0.000	0.000	0.000
667	A	836	GLY	0	0.045	0.028	66.179	-0.001	-0.001	0.000	0.000	0.000	0.000
668	A	837	ILE	0	-0.047	-0.032	66.367	0.001	0.001	0.000	0.000	0.000	0.000
669	A	838	VAL	0	0.003	0.007	64.517	-0.001	-0.001	0.000	0.000	0.000	0.000
670	A	839	LYS	1	0.814	0.916	67.019	0.024	0.024	0.000	0.000	0.000	0.000
671	A	840	TYR	0	0.003	-0.023	64.577	-0.001	-0.001	0.000	0.000	0.000	0.000
672	A	841	ASP	-1	-0.763	-0.850	68.561	-0.024	-0.024	0.000	0.000	0.000	0.000
673	A	842	ASP	-1	-0.814	-0.915	69.350	-0.028	-0.028	0.000	0.000	0.000	0.000
674	A	843	SER	0	-0.073	-0.046	72.148	0.001	0.001	0.000	0.000	0.000	0.000
675	A	844	VAL	0	-0.025	-0.023	74.513	0.000	0.000	0.000	0.000	0.000	0.000
676	A	845	SER	0	0.028	0.031	74.099	0.000	0.000	0.000	0.000	0.000	0.000
677	A	846	THR	0	0.002	-0.010	75.519	0.000	0.000	0.000	0.000	0.000	0.000
678	A	847	ILE	0	0.029	0.027	73.260	0.000	0.000	0.000	0.000	0.000	0.000
679	A	848	SER	0	0.022	0.004	76.503	0.000	0.000	0.000	0.000	0.000	0.000
680	A	849	ASN	0	-0.030	-0.014	78.351	0.000	0.000	0.000	0.000	0.000	0.000
681	A	850	GLN	0	0.044	0.032	76.896	0.000	0.000	0.000	0.000	0.000	0.000
682	A	851	PHE	0	0.017	0.027	71.940	0.000	0.000	0.000	0.000	0.000	0.000
683	A	852	GLN	0	-0.016	-0.007	75.414	0.000	0.000	0.000	0.000	0.000	0.000
684	A	853	VAL	0	0.004	-0.002	70.079	0.000	0.000	0.000	0.000	0.000	0.000
685	A	854	LEU	0	-0.065	-0.033	70.979	0.001	0.001	0.000	0.000	0.000	0.000
686	A	855	LYS	1	0.890	0.961	65.465	0.029	0.029	0.000	0.000	0.000	0.000
687	A	856	ARG	1	0.815	0.892	64.035	0.031	0.031	0.000	0.000	0.000	0.000
688	A	857	GLY	0	-0.010	-0.007	63.596	-0.001	-0.001	0.000	0.000	0.000	0.000
689	A	858	VAL	0	-0.026	-0.009	61.022	0.001	0.001	0.000	0.000	0.000	0.000
690	A	859	TYR	0	-0.047	-0.055	62.820	-0.001	-0.001	0.000	0.000	0.000	0.000
691	A	860	THR	0	-0.015	-0.013	61.620	0.001	0.001	0.000	0.000	0.000	0.000
692	A	861	ILE	0	-0.006	-0.004	64.274	0.000	0.000	0.000	0.000	0.000	0.000
693	A	862	ARG	1	0.802	0.886	63.487	0.020	0.020	0.000	0.000	0.000	0.000
694	A	863	LYS	1	0.808	0.920	68.065	0.016	0.016	0.000	0.000	0.000	0.000
695	A	864	GLU	-1	-0.833	-0.919	66.110	-0.020	-0.020	0.000	0.000	0.000	0.000
696	A	865	GLY	0	0.006	0.012	70.899	0.000	0.000	0.000	0.000	0.000	0.000
697	A	866	ASP	-1	-0.883	-0.951	74.344	-0.015	-0.015	0.000	0.000	0.000	0.000
698	A	867	GLU	-1	-0.800	-0.869	70.552	-0.020	-0.020	0.000	0.000	0.000	0.000
699	A	868	TYR	0	-0.040	-0.040	70.232	0.001	0.001	0.000	0.000	0.000	0.000
700	A	869	LYS	1	0.862	0.938	62.950	0.021	0.021	0.000	0.000	0.000	0.000
701	A	870	ILE	0	0.007	-0.003	65.054	0.000	0.000	0.000	0.000	0.000	0.000
702	A	871	ALA	0	0.018	0.022	60.491	-0.001	-0.001	0.000	0.000	0.000	0.000
703	A	872	TYR	0	-0.017	-0.026	61.866	0.000	0.000	0.000	0.000	0.000	0.000
704	A	873	TYR	0	0.001	0.026	54.818	-0.002	-0.002	0.000	0.000	0.000	0.000
705	A	874	ASN	0	0.079	0.035	60.153	0.001	0.001	0.000	0.000	0.000	0.000
706	A	875	PRO	0	-0.027	-0.024	57.592	-0.001	-0.001	0.000	0.000	0.000	0.000
707	A	876	GLU	-1	-0.837	-0.872	56.907	-0.036	-0.036	0.000	0.000	0.000	0.000
708	A	877	THR	0	-0.052	-0.073	57.078	-0.001	-0.001	0.000	0.000	0.000	0.000
709	A	878	GLN	0	-0.056	-0.021	51.523	-0.003	-0.003	0.000	0.000	0.000	0.000
710	A	879	GLU	-1	-0.845	-0.870	54.890	-0.039	-0.039	0.000	0.000	0.000	0.000
711	A	880	SER	0	-0.029	-0.047	57.563	0.001	0.001	0.000	0.000	0.000	0.000
712	A	881	ALA	0	-0.015	-0.019	59.939	-0.001	-0.001	0.000	0.000	0.000	0.000
713	A	882	PRO	0	0.004	0.013	62.964	0.001	0.001	0.000	0.000	0.000	0.000
714	A	883	ASP	-1	-0.822	-0.909	65.010	-0.025	-0.025	0.000	0.000	0.000	0.000
715	A	884	GLN	0	-0.001	-0.008	67.365	0.001	0.001	0.000	0.000	0.000	0.000
716	A	885	GLU	-1	-0.892	-0.946	66.339	-0.029	-0.029	0.000	0.000	0.000	0.000
717	A	886	VAL	0	-0.014	-0.015	65.718	0.000	0.000	0.000	0.000	0.000	0.000
718	A	887	PHE	0	0.004	-0.003	69.023	0.001	0.001	0.000	0.000	0.000	0.000
719	A	888	LYS	1	0.891	0.946	71.135	0.019	0.019	0.000	0.000	0.000	0.000
720	A	889	LYS	1	0.822	0.880	72.686	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:170:VAL)