FMO DATABASE

FMODB ID: 2LJ8R

Calculation Name: 5FRP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FRP

Chain ID: A

ChEMBL ID:

UniProt ID: Q04264

Base Structure: X-ray

Registration Date: 2023-09-26

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	677
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14302118.142625
FMO2-HF: Nuclear repulsion	14032155.451331
FMO2-HF: Total energy	-269962.691294
FMO2-MP2: Total energy	-270762.152471

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-151.848	-149.794	6.55	-3.011	-5.592	-0.023

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.994 / q_NPA : 0.981

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	5	ALA	0	-0.006	0.005	3.866	2.638	3.863	-0.016	-0.551	-0.658	0.001
4	A	6	VAL	0	-0.010	-0.007	6.148	0.097	0.097	0.000	0.000	0.000	0.000
5	A	7	THR	0	-0.028	-0.014	8.910	1.382	1.382	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.788	0.877	8.003	26.981	26.981	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.003	0.022	9.651	1.792	1.792	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.874	0.910	11.722	15.762	15.762	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.023	-0.004	14.650	0.763	0.763	0.000	0.000	0.000	0.000
10	A	12	ASN	0	0.037	0.008	14.962	-1.764	-1.764	0.000	0.000	0.000	0.000
11	A	13	SER	0	-0.002	0.021	16.922	0.424	0.424	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.014	0.018	19.478	-0.599	-0.599	0.000	0.000	0.000	0.000
13	A	15	ILE	0	0.061	0.020	19.792	0.608	0.608	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.030	-0.005	20.539	0.499	0.499	0.000	0.000	0.000	0.000
15	A	17	SER	0	0.033	0.032	23.689	0.015	0.015	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.081	-0.066	24.828	0.012	0.012	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.017	-0.013	28.008	0.146	0.146	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.953	-0.949	26.780	-11.321	-11.321	0.000	0.000	0.000	0.000
19	A	21	GLN	0	0.032	0.010	23.926	-0.052	-0.052	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.009	0.023	27.365	-0.301	-0.301	0.000	0.000	0.000	0.000
21	A	23	ILE	0	-0.023	-0.020	25.115	-0.180	-0.180	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.054	-0.051	29.083	0.222	0.222	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.032	-0.009	30.624	-0.345	-0.345	0.000	0.000	0.000	0.000
24	A	26	ASN	0	0.048	0.017	30.818	-0.175	-0.175	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.772	-0.832	28.451	-10.941	-10.941	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.038	-0.018	25.034	-0.385	-0.385	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.025	0.018	26.077	-0.412	-0.412	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.821	-0.908	26.695	-10.754	-10.754	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.767	0.876	23.092	12.114	12.114	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.012	-0.006	21.682	-0.634	-0.634	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.835	0.929	22.323	10.635	10.635	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.022	0.008	21.792	-0.221	-0.221	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.048	-0.015	15.779	-0.503	-0.503	0.000	0.000	0.000	0.000
34	A	36	HIS	0	0.058	0.004	17.926	-0.876	-0.876	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.913	-0.968	19.505	-11.990	-11.990	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.786	-0.871	14.952	-18.242	-18.242	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.015	-0.009	13.336	-0.646	-0.646	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.042	0.027	15.422	-0.398	-0.398	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.140	-0.079	16.540	0.031	0.031	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.040	-0.006	10.795	-0.176	-0.176	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.803	-0.881	11.326	-16.480	-16.480	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.015	-0.003	10.010	-0.882	-0.882	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.889	-0.932	8.115	-20.963	-20.963	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.114	-0.074	6.962	-0.886	-0.886	0.000	0.000	0.000	0.000
45	A	47	THR	0	0.019	0.001	6.778	1.123	1.123	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.794	-0.901	3.935	-41.813	-41.495	0.001	-0.036	-0.283	0.000
47	A	49	LEU	0	0.021	0.028	2.730	-10.835	-9.159	0.603	-1.017	-1.262	-0.011
48	A	50	THR	0	-0.030	-0.024	2.172	-4.565	-5.777	5.963	-1.399	-3.351	-0.013
49	A	51	GLY	0	-0.065	-0.041	5.032	3.612	3.659	-0.001	-0.008	-0.038	0.000
50	A	52	LEU	0	-0.008	-0.016	8.217	3.655	3.655	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.734	-0.851	6.937	-33.372	-33.372	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.819	0.912	9.948	23.703	23.703	0.000	0.000	0.000	0.000
53	A	55	TYR	0	-0.041	-0.064	12.609	1.640	1.640	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.866	0.946	11.096	24.888	24.888	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.807	-0.877	12.929	-21.132	-21.132	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.034	-0.018	15.618	1.354	1.354	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.021	0.002	16.547	1.244	1.244	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.039	0.028	18.282	0.830	0.830	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.048	-0.021	20.958	0.833	0.833	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.925	0.940	22.829	11.093	11.093	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.872	0.928	26.019	12.136	12.136	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.004	0.019	22.393	0.474	0.474	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.021	0.007	23.419	0.449	0.449	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.789	0.885	27.224	11.111	11.111	0.000	0.000	0.000	0.000
65	A	67	HIS	0	0.043	0.044	29.183	0.502	0.502	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.954	0.967	31.371	8.397	8.397	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.861	-0.932	32.000	-9.267	-9.267	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.043	0.019	31.945	-0.282	-0.282	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.074	0.044	30.505	-0.202	-0.202	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.074	-0.030	27.002	-0.404	-0.404	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.881	0.946	26.435	9.097	9.097	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.078	0.053	26.635	-0.365	-0.365	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.007	-0.005	24.069	-0.243	-0.243	0.000	0.000	0.000	0.000
74	A	76	THR	0	-0.011	-0.011	22.263	-0.723	-0.723	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.016	0.007	21.801	-0.577	-0.577	0.000	0.000	0.000	0.000
76	A	78	CYS	0	-0.068	-0.010	22.173	-0.215	-0.215	0.000	0.000	0.000	0.000
77	A	79	CYS	0	-0.020	0.008	18.331	-0.544	-0.544	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.003	-0.005	17.430	-0.839	-0.839	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.048	-0.031	18.137	-0.330	-0.330	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.722	-0.848	15.886	-15.340	-15.340	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.060	-0.024	12.908	-1.100	-1.100	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.032	-0.029	13.660	-0.952	-0.952	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.793	0.896	14.642	15.910	15.910	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.062	-0.038	10.420	-0.513	-0.513	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.032	-0.053	8.871	-1.124	-1.124	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.028	0.022	11.086	-0.190	-0.190	0.000	0.000	0.000	0.000
87	A	89	PRO	0	-0.008	-0.017	11.111	-0.365	-0.365	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.934	-0.969	8.903	-25.429	-25.429	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.022	-0.010	12.585	-0.050	-0.050	0.000	0.000	0.000	0.000
90	A	92	PRO	0	-0.002	0.015	12.100	0.011	0.011	0.000	0.000	0.000	0.000
91	A	93	TYR	0	-0.070	-0.068	13.696	-0.412	-0.412	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.017	-0.004	17.133	0.535	0.535	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.758	-0.898	19.938	-13.398	-13.398	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.019	0.002	23.307	0.387	0.387	0.000	0.000	0.000	0.000
95	A	97	GLN	0	0.012	-0.003	17.838	0.084	0.084	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.056	0.030	20.055	0.291	0.291	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.001	0.000	22.728	0.531	0.531	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.813	-0.900	25.655	-10.766	-10.766	0.000	0.000	0.000	0.000
99	A	101	ILE	0	0.000	0.000	20.269	0.295	0.295	0.000	0.000	0.000	0.000
100	A	102	PHE	0	0.033	0.016	23.225	0.367	0.367	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.837	0.897	26.799	9.710	9.710	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.075	0.007	25.920	0.352	0.352	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.034	0.005	24.866	0.249	0.249	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.004	0.009	27.920	0.279	0.279	0.000	0.000	0.000	0.000
105	A	107	SER	0	0.008	-0.014	31.462	0.354	0.354	0.000	0.000	0.000	0.000
106	A	108	GLN	0	-0.068	-0.031	28.286	0.136	0.136	0.000	0.000	0.000	0.000
107	A	109	PHE	0	-0.007	-0.010	27.949	0.102	0.102	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.876	-0.935	32.770	-7.869	-7.869	0.000	0.000	0.000	0.000
109	A	111	GLN	0	0.013	0.002	33.810	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.039	-0.012	32.089	0.180	0.180	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.012	-0.002	35.465	0.123	0.123	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.871	-0.931	38.698	-7.502	-7.502	0.000	0.000	0.000	0.000
113	A	115	GLN	0	-0.038	-0.032	40.105	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.878	-0.949	36.106	-8.428	-8.428	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.056	-0.036	35.854	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.035	-0.013	36.246	-0.108	-0.108	0.000	0.000	0.000	0.000
117	A	119	TYR	0	0.011	0.002	31.016	-0.229	-0.229	0.000	0.000	0.000	0.000
118	A	120	HIS	0	0.088	0.053	31.681	-0.445	-0.445	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.017	0.005	29.886	-0.140	-0.140	0.000	0.000	0.000	0.000
120	A	122	GLN	0	0.045	0.016	27.119	0.026	0.026	0.000	0.000	0.000	0.000
121	A	123	GLN	0	0.002	-0.013	27.517	-0.145	-0.145	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.007	-0.014	29.497	0.011	0.011	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.082	-0.061	19.962	0.219	0.219	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.013	0.006	23.876	-0.229	-0.229	0.000	0.000	0.000	0.000
125	A	127	ILE	0	-0.011	-0.004	25.430	-0.228	-0.228	0.000	0.000	0.000	0.000
126	A	128	THR	0	-0.037	-0.038	27.089	-0.131	-0.131	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.820	0.900	21.429	12.041	12.041	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.016	-0.005	21.923	-0.389	-0.389	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.016	0.005	23.639	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.821	-0.876	21.763	-12.090	-12.090	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.018	-0.044	18.124	-0.345	-0.345	0.000	0.000	0.000	0.000
132	A	134	ARG	1	0.807	0.881	19.695	10.868	10.868	0.000	0.000	0.000	0.000
133	A	135	SER	0	0.045	0.020	19.085	0.339	0.339	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.001	-0.007	21.065	-0.083	-0.083	0.000	0.000	0.000	0.000
135	A	137	VAL	0	-0.009	-0.004	23.137	0.194	0.194	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.002	0.003	18.841	0.084	0.084	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.055	-0.025	23.397	0.023	0.023	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.039	-0.038	26.781	0.325	0.325	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.942	-0.945	23.537	-12.119	-12.119	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.018	0.014	23.818	-0.410	-0.410	0.000	0.000	0.000	0.000
141	A	143	PRO	0	-0.005	0.001	27.120	0.464	0.464	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.028	-0.016	29.970	0.296	0.296	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.052	0.014	29.630	0.136	0.136	0.000	0.000	0.000	0.000
144	A	146	ASN	0	0.035	0.007	31.449	0.153	0.153	0.000	0.000	0.000	0.000
145	A	147	ASN	0	-0.018	-0.011	34.831	0.158	0.158	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.017	0.016	28.919	0.114	0.114	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.009	0.016	33.082	0.052	0.052	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.007	-0.011	34.613	0.129	0.129	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.813	-0.889	34.015	-9.034	-9.034	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.002	-0.002	31.303	0.090	0.090	0.000	0.000	0.000	0.000
151	A	153	PHE	0	0.013	-0.006	34.758	0.091	0.091	0.000	0.000	0.000	0.000
152	A	154	HIS	0	-0.031	-0.041	37.918	0.180	0.180	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.035	-0.006	34.784	0.152	0.152	0.000	0.000	0.000	0.000
154	A	156	PHE	0	0.011	-0.012	32.891	0.034	0.034	0.000	0.000	0.000	0.000
155	A	157	TYR	0	-0.052	-0.046	38.804	0.088	0.088	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.802	-0.873	41.981	-6.867	-6.867	0.000	0.000	0.000	0.000
157	A	159	PRO	0	-0.034	-0.027	43.805	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	160	ASN	0	-0.146	-0.073	45.251	0.198	0.198	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.797	0.917	40.021	7.548	7.548	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.035	-0.025	42.266	0.158	0.158	0.000	0.000	0.000	0.000
161	A	163	PHE	0	0.026	0.020	36.349	-0.046	-0.046	0.000	0.000	0.000	0.000
162	A	164	PRO	0	-0.001	0.003	37.589	0.163	0.163	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.080	0.022	38.823	-0.170	-0.170	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.887	0.941	36.215	7.671	7.671	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.043	0.021	33.044	-0.166	-0.166	0.000	0.000	0.000	0.000
166	A	168	PHE	0	0.033	0.032	35.265	-0.159	-0.159	0.000	0.000	0.000	0.000
167	A	169	ASN	0	0.048	0.017	34.882	0.033	0.033	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.010	0.003	29.829	-0.140	-0.140	0.000	0.000	0.000	0.000
169	A	171	ILE	0	0.007	0.005	31.825	-0.223	-0.223	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.053	0.020	34.119	-0.059	-0.059	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.035	0.023	31.302	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	174	ILE	0	-0.056	-0.037	27.653	-0.199	-0.199	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.016	-0.012	30.512	-0.157	-0.157	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.053	0.028	33.384	0.021	0.021	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.817	-0.875	27.455	-10.110	-10.110	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.021	-0.008	28.362	-0.113	-0.113	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.040	-0.024	30.158	0.008	0.008	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.038	-0.037	31.009	0.254	0.254	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.809	-0.880	27.042	-10.341	-10.341	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.023	0.007	30.437	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.828	-0.896	33.347	-8.402	-8.402	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.062	-0.061	35.686	0.278	0.278	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.034	0.010	36.553	0.131	0.131	0.000	0.000	0.000	0.000
184	A	186	PRO	0	0.030	0.023	37.897	0.257	0.257	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.043	0.017	40.967	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.893	-0.940	42.676	-7.177	-7.177	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.067	0.033	38.331	0.084	0.084	0.000	0.000	0.000	0.000
188	A	190	LEU	0	-0.008	0.005	40.883	0.070	0.070	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.800	0.889	43.677	6.573	6.573	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.004	0.019	41.617	0.159	0.159	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.011	0.014	39.614	0.082	0.082	0.000	0.000	0.000	0.000
192	A	194	PHE	0	0.034	0.005	43.776	0.114	0.114	0.000	0.000	0.000	0.000
193	A	195	ASN	0	-0.043	-0.044	47.135	0.305	0.305	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.887	0.961	45.230	6.780	6.780	0.000	0.000	0.000	0.000
195	A	197	PHE	0	0.058	0.019	45.315	0.106	0.106	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.085	-0.033	50.199	0.154	0.154	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.091	-0.070	51.010	0.115	0.115	0.000	0.000	0.000	0.000
198	A	200	TYR	0	0.027	0.035	49.265	0.062	0.062	0.000	0.000	0.000	0.000
199	A	201	ASN	0	0.026	0.022	52.051	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	202	PRO	0	0.059	0.029	51.844	0.071	0.071	0.000	0.000	0.000	0.000
201	A	203	ASN	0	-0.033	-0.037	54.285	0.126	0.126	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.947	-0.957	57.543	-5.238	-5.238	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.003	-0.003	58.131	0.097	0.097	0.000	0.000	0.000	0.000
204	A	206	PRO	0	-0.008	0.008	59.285	-0.070	-0.070	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.816	-0.912	56.518	-5.386	-5.386	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.026	-0.011	59.783	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.049	-0.038	53.958	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.104	-0.054	54.109	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.020	-0.015	49.272	-0.091	-0.091	0.000	0.000	0.000	0.000
210	A	212	THR	0	-0.043	-0.021	49.126	-0.119	-0.119	0.000	0.000	0.000	0.000
211	A	213	SER	0	0.013	0.019	46.089	-0.188	-0.188	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.763	-0.882	46.009	-6.575	-6.575	0.000	0.000	0.000	0.000
213	A	215	CYS	0	-0.008	0.016	40.260	-0.099	-0.099	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.068	0.026	41.797	-0.112	-0.112	0.000	0.000	0.000	0.000
215	A	217	TYR	0	0.009	0.024	43.190	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.856	-0.942	42.289	-6.657	-6.657	0.000	0.000	0.000	0.000
217	A	219	VAL	0	-0.017	-0.005	37.901	-0.119	-0.119	0.000	0.000	0.000	0.000
218	A	220	SER	0	0.012	-0.011	39.831	-0.121	-0.121	0.000	0.000	0.000	0.000
219	A	221	LEU	0	-0.006	0.010	42.350	0.005	0.005	0.000	0.000	0.000	0.000
220	A	222	ILE	0	0.004	0.014	36.285	-0.054	-0.054	0.000	0.000	0.000	0.000
221	A	223	LEU	0	-0.037	-0.030	36.143	-0.124	-0.124	0.000	0.000	0.000	0.000
222	A	224	CYS	0	-0.092	-0.046	38.799	0.016	0.016	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.809	-0.898	39.753	-7.225	-7.225	0.000	0.000	0.000	0.000
224	A	226	THR	0	-0.062	-0.030	34.669	-0.079	-0.079	0.000	0.000	0.000	0.000
225	A	227	TYR	0	-0.074	-0.052	30.625	-0.095	-0.095	0.000	0.000	0.000	0.000
226	A	228	SER	0	0.035	0.023	36.731	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	229	ASN	0	-0.053	-0.040	37.186	0.179	0.179	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.823	0.905	29.959	9.282	9.282	0.000	0.000	0.000	0.000
229	A	231	MET	0	0.035	0.024	37.238	-0.059	-0.059	0.000	0.000	0.000	0.000
230	A	232	SER	0	-0.002	0.006	40.022	0.175	0.175	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.863	0.922	35.434	8.303	8.303	0.000	0.000	0.000	0.000
232	A	234	HIS	0	0.010	0.001	36.793	0.264	0.264	0.000	0.000	0.000	0.000
233	A	235	LEU	0	-0.002	0.012	42.417	0.109	0.109	0.000	0.000	0.000	0.000
234	A	236	THR	0	-0.024	-0.030	45.709	0.102	0.102	0.000	0.000	0.000	0.000
235	A	237	LYS	1	0.853	0.950	41.973	7.448	7.448	0.000	0.000	0.000	0.000
236	A	238	TYR	0	0.009	-0.001	45.963	0.095	0.095	0.000	0.000	0.000	0.000
237	A	239	TYR	0	-0.040	-0.055	47.505	0.086	0.086	0.000	0.000	0.000	0.000
238	A	240	SER	0	-0.031	-0.035	49.180	0.089	0.089	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.859	-0.943	46.911	-6.471	-6.471	0.000	0.000	0.000	0.000
240	A	242	ILE	0	-0.026	-0.004	50.084	0.071	0.071	0.000	0.000	0.000	0.000
241	A	243	ILE	0	0.002	0.001	52.479	0.118	0.118	0.000	0.000	0.000	0.000
242	A	244	HIS	0	-0.066	-0.015	50.874	0.197	0.197	0.000	0.000	0.000	0.000
243	A	245	GLU	-1	-0.839	-0.914	51.586	-6.097	-6.097	0.000	0.000	0.000	0.000
244	A	246	ALA	0	-0.015	-0.018	54.329	0.083	0.083	0.000	0.000	0.000	0.000
245	A	247	THR	0	-0.076	-0.055	57.480	0.144	0.144	0.000	0.000	0.000	0.000
246	A	248	ASN	0	-0.042	-0.017	54.868	0.165	0.165	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.804	-0.866	58.563	-5.373	-5.373	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.918	-0.942	59.783	-4.917	-4.917	0.000	0.000	0.000	0.000
249	A	251	ASN	0	-0.047	-0.030	62.158	0.127	0.127	0.000	0.000	0.000	0.000
250	A	252	ASN	0	0.014	-0.013	63.139	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	253	SER	0	-0.023	-0.007	65.052	0.015	0.015	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.812	0.891	58.720	5.335	5.335	0.000	0.000	0.000	0.000
253	A	255	LEU	0	0.031	0.019	59.236	-0.025	-0.025	0.000	0.000	0.000	0.000
254	A	256	LEU	0	0.023	0.000	60.775	-0.037	-0.037	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.025	-0.012	60.937	0.004	0.004	0.000	0.000	0.000	0.000
256	A	258	VAL	0	-0.009	-0.012	56.375	-0.039	-0.039	0.000	0.000	0.000	0.000
257	A	259	VAL	0	0.019	0.023	57.363	-0.073	-0.073	0.000	0.000	0.000	0.000
258	A	260	VAL	0	0.028	0.022	58.755	-0.032	-0.032	0.000	0.000	0.000	0.000
259	A	261	LYS	1	0.869	0.931	53.601	5.750	5.750	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.001	-0.004	52.401	-0.076	-0.076	0.000	0.000	0.000	0.000
261	A	263	HIS	0	-0.021	-0.016	55.140	0.004	0.004	0.000	0.000	0.000	0.000
262	A	264	LYS	1	0.900	0.956	56.434	5.453	5.453	0.000	0.000	0.000	0.000
263	A	265	LEU	0	-0.017	-0.001	49.440	-0.031	-0.031	0.000	0.000	0.000	0.000
264	A	266	VAL	0	0.011	0.001	52.624	-0.069	-0.069	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.036	-0.010	54.014	-0.023	-0.023	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.828	0.885	52.549	5.428	5.428	0.000	0.000	0.000	0.000
267	A	269	LEU	0	0.003	0.016	47.475	-0.066	-0.066	0.000	0.000	0.000	0.000
268	A	270	TRP	0	0.010	0.001	50.507	-0.084	-0.084	0.000	0.000	0.000	0.000
269	A	271	GLU	-1	-0.794	-0.865	52.993	-5.387	-5.387	0.000	0.000	0.000	0.000
270	A	272	THR	0	-0.078	-0.050	48.560	-0.053	-0.053	0.000	0.000	0.000	0.000
271	A	273	VAL	0	0.004	0.009	44.701	-0.116	-0.116	0.000	0.000	0.000	0.000
272	A	274	PRO	0	0.021	0.023	47.679	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	275	GLU	-1	-0.878	-0.952	45.891	-6.345	-6.345	0.000	0.000	0.000	0.000
274	A	276	LEU	0	-0.012	-0.011	43.057	-0.035	-0.035	0.000	0.000	0.000	0.000
275	A	277	ILE	0	-0.027	-0.002	47.020	0.027	0.027	0.000	0.000	0.000	0.000
276	A	278	ASN	0	-0.026	-0.028	48.128	0.005	0.005	0.000	0.000	0.000	0.000
277	A	279	ALA	0	-0.007	0.019	46.455	0.018	0.018	0.000	0.000	0.000	0.000
278	A	280	VAL	0	-0.002	-0.008	48.190	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	281	ILE	0	-0.026	0.000	51.615	0.131	0.131	0.000	0.000	0.000	0.000
280	A	282	GLY	0	0.021	0.012	53.301	0.113	0.113	0.000	0.000	0.000	0.000
281	A	283	PHE	0	-0.012	0.005	50.554	0.090	0.090	0.000	0.000	0.000	0.000
282	A	284	ILE	0	0.095	0.049	55.549	0.119	0.119	0.000	0.000	0.000	0.000
283	A	285	TYR	0	-0.025	-0.011	58.116	0.122	0.122	0.000	0.000	0.000	0.000
284	A	286	HIS	0	-0.038	-0.034	57.374	0.139	0.139	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.803	-0.877	57.812	-5.278	-5.278	0.000	0.000	0.000	0.000
286	A	288	LEU	0	-0.008	-0.006	61.934	0.102	0.102	0.000	0.000	0.000	0.000
287	A	289	SER	0	-0.065	-0.031	64.005	0.130	0.130	0.000	0.000	0.000	0.000
288	A	290	SER	0	0.004	0.023	63.675	0.045	0.045	0.000	0.000	0.000	0.000
289	A	291	GLU	-1	-0.862	-0.928	65.499	-4.455	-4.455	0.000	0.000	0.000	0.000
290	A	292	ASN	0	-0.037	-0.019	66.644	0.119	0.119	0.000	0.000	0.000	0.000
291	A	293	GLU	-1	-0.814	-0.902	67.744	-4.313	-4.313	0.000	0.000	0.000	0.000
292	A	294	LEU	0	0.003	0.006	67.926	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	295	PHE	0	0.013	0.000	63.382	-0.034	-0.034	0.000	0.000	0.000	0.000
294	A	296	ARG	1	0.807	0.899	64.610	4.456	4.456	0.000	0.000	0.000	0.000
295	A	297	LYS	1	0.827	0.933	66.678	4.354	4.354	0.000	0.000	0.000	0.000
296	A	298	GLU	-1	-0.804	-0.894	63.668	-4.766	-4.766	0.000	0.000	0.000	0.000
297	A	299	ALA	0	0.070	0.033	61.820	-0.036	-0.036	0.000	0.000	0.000	0.000
298	A	300	THR	0	-0.054	-0.054	63.032	-0.013	-0.013	0.000	0.000	0.000	0.000
299	A	301	LYS	1	0.825	0.905	65.267	4.739	4.739	0.000	0.000	0.000	0.000
300	A	302	LEU	0	-0.006	0.015	57.766	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	303	ILE	0	0.010	-0.005	60.438	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	304	GLY	0	-0.004	0.000	62.246	0.007	0.007	0.000	0.000	0.000	0.000
303	A	305	GLN	0	-0.023	-0.019	61.887	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	306	ILE	0	0.037	0.016	57.268	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	307	LEU	0	-0.059	-0.017	59.931	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	308	THR	0	-0.087	-0.040	62.479	0.045	0.045	0.000	0.000	0.000	0.000
307	A	309	SER	0	-0.050	-0.040	58.233	0.051	0.051	0.000	0.000	0.000	0.000
308	A	310	TYR	0	-0.053	-0.032	57.649	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	311	SER	0	0.030	-0.003	53.354	-0.084	-0.084	0.000	0.000	0.000	0.000
310	A	312	ASP	-1	-0.929	-0.948	51.105	-5.720	-5.720	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.011	0.011	50.373	0.012	0.012	0.000	0.000	0.000	0.000
312	A	314	ASN	0	0.013	-0.010	53.638	0.073	0.073	0.000	0.000	0.000	0.000
313	A	315	PHE	0	0.061	0.033	56.534	-0.028	-0.028	0.000	0.000	0.000	0.000
314	A	316	VAL	0	-0.003	-0.004	57.803	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	317	SER	0	-0.049	-0.027	57.249	0.048	0.048	0.000	0.000	0.000	0.000
316	A	318	THR	0	-0.012	-0.019	52.349	-0.040	-0.040	0.000	0.000	0.000	0.000
317	A	319	HIS	0	0.027	0.020	52.438	-0.137	-0.137	0.000	0.000	0.000	0.000
318	A	320	SER	0	0.035	0.039	56.785	0.103	0.103	0.000	0.000	0.000	0.000
319	A	321	ASP	-1	-0.865	-0.931	58.757	-5.055	-5.055	0.000	0.000	0.000	0.000
320	A	322	THR	0	0.000	-0.010	57.988	0.064	0.064	0.000	0.000	0.000	0.000
321	A	323	PHE	0	0.053	0.024	60.957	0.077	0.077	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.823	0.890	61.514	5.059	5.059	0.000	0.000	0.000	0.000
323	A	325	ALA	0	0.023	0.010	63.533	0.082	0.082	0.000	0.000	0.000	0.000
324	A	326	TRP	0	0.031	0.002	64.433	0.078	0.078	0.000	0.000	0.000	0.000
325	A	327	ILE	0	-0.016	-0.010	66.335	0.084	0.084	0.000	0.000	0.000	0.000
326	A	328	SER	0	-0.052	-0.022	68.725	0.081	0.081	0.000	0.000	0.000	0.000
327	A	329	LYS	1	0.802	0.894	67.611	4.628	4.628	0.000	0.000	0.000	0.000
328	A	330	ILE	0	-0.036	-0.005	71.027	0.052	0.052	0.000	0.000	0.000	0.000
329	A	331	ALA	0	-0.049	-0.029	73.786	0.072	0.072	0.000	0.000	0.000	0.000
330	A	332	ASP	-1	-0.750	-0.830	70.909	-4.427	-4.427	0.000	0.000	0.000	0.000
331	A	333	ILE	0	0.049	0.018	73.803	0.068	0.068	0.000	0.000	0.000	0.000
332	A	334	SER	0	-0.033	-0.035	73.624	0.068	0.068	0.000	0.000	0.000	0.000
333	A	335	PRO	0	0.016	-0.014	75.426	-0.022	-0.022	0.000	0.000	0.000	0.000
334	A	336	ASP	-1	-0.767	-0.858	74.194	-4.159	-4.159	0.000	0.000	0.000	0.000
335	A	337	VAL	0	-0.004	0.010	70.083	-0.029	-0.029	0.000	0.000	0.000	0.000
336	A	338	ARG	1	0.811	0.899	72.150	4.011	4.011	0.000	0.000	0.000	0.000
337	A	339	VAL	0	-0.023	-0.005	74.738	0.008	0.008	0.000	0.000	0.000	0.000
338	A	340	GLU	-1	-0.915	-0.965	69.131	-4.491	-4.491	0.000	0.000	0.000	0.000
339	A	341	TRP	0	0.030	0.017	69.305	0.022	0.022	0.000	0.000	0.000	0.000
340	A	342	THR	0	-0.047	-0.044	71.285	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	343	GLU	-1	-0.888	-0.955	72.699	-4.114	-4.114	0.000	0.000	0.000	0.000
342	A	344	SER	0	-0.040	-0.017	68.400	-0.024	-0.024	0.000	0.000	0.000	0.000
343	A	345	ILE	0	0.037	0.014	70.188	-0.018	-0.018	0.000	0.000	0.000	0.000
344	A	346	PRO	0	-0.036	-0.020	71.838	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	347	GLN	0	0.025	0.007	68.408	0.049	0.049	0.000	0.000	0.000	0.000
346	A	348	ILE	0	0.024	0.037	66.552	-0.042	-0.042	0.000	0.000	0.000	0.000
347	A	349	ILE	0	-0.021	-0.017	68.453	-0.015	-0.015	0.000	0.000	0.000	0.000
348	A	350	ALA	0	-0.064	-0.028	70.319	0.008	0.008	0.000	0.000	0.000	0.000
349	A	351	THR	0	-0.035	-0.037	64.850	-0.041	-0.041	0.000	0.000	0.000	0.000
350	A	352	ARG	1	0.792	0.878	60.926	4.822	4.822	0.000	0.000	0.000	0.000
351	A	353	GLU	-1	-0.876	-0.934	66.450	-4.301	-4.301	0.000	0.000	0.000	0.000
352	A	354	ASP	-1	-0.866	-0.917	62.759	-4.843	-4.843	0.000	0.000	0.000	0.000
353	A	355	ILE	0	-0.042	-0.007	64.623	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	356	SER	0	0.077	0.042	68.482	0.064	0.064	0.000	0.000	0.000	0.000
355	A	357	LYS	1	0.802	0.904	70.239	4.440	4.440	0.000	0.000	0.000	0.000
356	A	358	GLU	-1	-0.790	-0.906	68.445	-4.408	-4.408	0.000	0.000	0.000	0.000
357	A	359	LEU	0	0.051	0.031	70.220	0.051	0.051	0.000	0.000	0.000	0.000
358	A	360	ASN	0	0.028	-0.012	73.113	0.113	0.113	0.000	0.000	0.000	0.000
359	A	361	GLN	0	-0.026	-0.007	73.232	0.024	0.024	0.000	0.000	0.000	0.000
360	A	362	ALA	0	-0.016	-0.003	73.260	0.042	0.042	0.000	0.000	0.000	0.000
361	A	363	LEU	0	0.068	0.022	75.421	0.045	0.045	0.000	0.000	0.000	0.000
362	A	364	ALA	0	-0.033	-0.017	77.794	0.053	0.053	0.000	0.000	0.000	0.000
363	A	365	LYS	1	0.944	0.975	76.339	4.108	4.108	0.000	0.000	0.000	0.000
364	A	366	THR	0	0.029	0.014	76.438	0.044	0.044	0.000	0.000	0.000	0.000
365	A	367	PHE	0	0.033	0.006	79.559	0.032	0.032	0.000	0.000	0.000	0.000
366	A	368	ILE	0	-0.080	-0.046	82.866	0.056	0.056	0.000	0.000	0.000	0.000
367	A	369	ASP	-1	-0.764	-0.837	80.307	-3.883	-3.883	0.000	0.000	0.000	0.000
368	A	370	SER	0	-0.038	-0.028	82.781	0.030	0.030	0.000	0.000	0.000	0.000
369	A	371	ASP	-1	-0.777	-0.887	81.343	-3.815	-3.815	0.000	0.000	0.000	0.000
370	A	372	PRO	0	-0.002	-0.015	83.485	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	373	ARG	1	0.808	0.894	78.149	3.986	3.986	0.000	0.000	0.000	0.000
372	A	374	VAL	0	0.046	0.042	78.091	-0.021	-0.021	0.000	0.000	0.000	0.000
373	A	375	ARG	1	0.775	0.885	80.472	3.632	3.632	0.000	0.000	0.000	0.000
374	A	376	ARG	1	0.858	0.903	81.369	3.800	3.800	0.000	0.000	0.000	0.000
375	A	377	THR	0	-0.045	-0.047	76.862	-0.005	-0.005	0.000	0.000	0.000	0.000
376	A	378	SER	0	0.019	-0.009	79.181	-0.046	-0.046	0.000	0.000	0.000	0.000
377	A	379	VAL	0	-0.031	-0.022	80.341	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	380	MET	0	-0.028	-0.014	79.650	0.027	0.027	0.000	0.000	0.000	0.000
379	A	381	ILE	0	0.019	0.027	76.561	-0.024	-0.024	0.000	0.000	0.000	0.000
380	A	382	PHE	0	-0.032	-0.024	78.777	-0.010	-0.010	0.000	0.000	0.000	0.000
381	A	383	ASN	0	-0.055	-0.033	81.038	0.060	0.060	0.000	0.000	0.000	0.000
382	A	384	LYS	1	0.878	0.941	74.792	4.150	4.150	0.000	0.000	0.000	0.000
383	A	385	VAL	0	0.026	0.030	74.293	-0.045	-0.045	0.000	0.000	0.000	0.000
384	A	386	PRO	0	0.028	0.016	75.613	0.053	0.053	0.000	0.000	0.000	0.000
385	A	387	VAL	0	0.023	0.011	78.467	-0.026	-0.026	0.000	0.000	0.000	0.000
386	A	388	THR	0	-0.014	-0.030	77.043	0.011	0.011	0.000	0.000	0.000	0.000
387	A	389	GLU	-1	-0.765	-0.837	73.687	-4.135	-4.135	0.000	0.000	0.000	0.000
388	A	390	ILE	0	-0.012	0.009	75.949	-0.025	-0.025	0.000	0.000	0.000	0.000
389	A	391	TRP	0	-0.023	-0.037	78.309	-0.010	-0.010	0.000	0.000	0.000	0.000
390	A	392	LYS	1	0.781	0.895	74.449	4.100	4.100	0.000	0.000	0.000	0.000
391	A	393	ASN	0	0.027	0.013	71.825	-0.049	-0.049	0.000	0.000	0.000	0.000
392	A	394	ILE	0	-0.069	-0.027	74.840	-0.013	-0.013	0.000	0.000	0.000	0.000
393	A	395	THR	0	0.024	0.013	77.805	0.052	0.052	0.000	0.000	0.000	0.000
394	A	396	ASN	0	-0.035	-0.018	79.690	0.098	0.098	0.000	0.000	0.000	0.000
395	A	397	LYS	1	0.899	0.930	81.410	3.489	3.489	0.000	0.000	0.000	0.000
396	A	398	ALA	0	0.038	0.015	83.326	0.032	0.032	0.000	0.000	0.000	0.000
397	A	399	ILE	0	-0.014	0.025	79.838	0.029	0.029	0.000	0.000	0.000	0.000
398	A	400	TYR	0	0.041	0.004	81.318	0.046	0.046	0.000	0.000	0.000	0.000
399	A	401	THR	0	0.000	-0.012	86.248	0.033	0.033	0.000	0.000	0.000	0.000
400	A	402	SER	0	-0.048	-0.029	85.593	0.043	0.043	0.000	0.000	0.000	0.000
401	A	403	LEU	0	0.008	0.007	85.559	0.026	0.026	0.000	0.000	0.000	0.000
402	A	404	LEU	0	0.020	-0.017	87.846	0.030	0.030	0.000	0.000	0.000	0.000
403	A	405	HIS	0	-0.053	-0.012	90.473	0.061	0.061	0.000	0.000	0.000	0.000
404	A	406	LEU	0	0.017	0.007	86.299	0.036	0.036	0.000	0.000	0.000	0.000
405	A	407	ALA	0	0.009	0.013	90.914	0.015	0.015	0.000	0.000	0.000	0.000
406	A	408	ARG	1	0.852	0.912	93.512	3.218	3.218	0.000	0.000	0.000	0.000
407	A	409	GLU	-1	-0.815	-0.865	89.860	-3.512	-3.512	0.000	0.000	0.000	0.000
408	A	410	LYS	1	0.965	0.965	94.034	3.220	3.220	0.000	0.000	0.000	0.000
409	A	411	HIS	0	0.054	0.028	88.996	0.042	0.042	0.000	0.000	0.000	0.000
410	A	412	LYS	1	0.850	0.895	92.609	3.350	3.350	0.000	0.000	0.000	0.000
411	A	413	GLU	-1	-0.797	-0.883	86.003	-3.671	-3.671	0.000	0.000	0.000	0.000
412	A	414	VAL	0	0.002	0.005	86.893	-0.021	-0.021	0.000	0.000	0.000	0.000
413	A	415	ARG	1	0.872	0.948	88.860	3.305	3.305	0.000	0.000	0.000	0.000
414	A	416	GLU	-1	-0.841	-0.903	92.136	-3.352	-3.352	0.000	0.000	0.000	0.000
415	A	417	LEU	0	0.044	0.031	84.466	0.002	0.002	0.000	0.000	0.000	0.000
416	A	418	CYS	0	-0.037	0.019	88.521	-0.013	-0.013	0.000	0.000	0.000	0.000
417	A	419	ILE	0	-0.008	-0.009	89.476	0.005	0.005	0.000	0.000	0.000	0.000
418	A	420	ASN	0	-0.006	-0.004	89.222	-0.019	-0.019	0.000	0.000	0.000	0.000
419	A	421	THR	0	0.024	0.002	84.989	-0.013	-0.013	0.000	0.000	0.000	0.000
420	A	422	MET	0	-0.006	0.000	87.794	-0.020	-0.020	0.000	0.000	0.000	0.000
421	A	423	ALA	0	-0.005	0.004	89.392	0.009	0.009	0.000	0.000	0.000	0.000
422	A	424	LYS	1	0.934	0.956	83.228	3.733	3.733	0.000	0.000	0.000	0.000
423	A	425	PHE	0	0.015	0.005	82.492	0.002	0.002	0.000	0.000	0.000	0.000
424	A	426	TYR	0	0.017	-0.009	87.160	0.001	0.001	0.000	0.000	0.000	0.000
425	A	427	SER	0	-0.011	-0.013	90.179	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	428	ASN	0	-0.044	-0.037	84.993	0.019	0.019	0.000	0.000	0.000	0.000
427	A	429	SER	0	-0.006	-0.007	85.875	-0.026	-0.026	0.000	0.000	0.000	0.000
428	A	430	LEU	0	-0.026	-0.009	86.889	0.008	0.008	0.000	0.000	0.000	0.000
429	A	431	ASN	0	-0.104	-0.047	88.257	0.051	0.051	0.000	0.000	0.000	0.000
430	A	432	GLU	-1	-0.823	-0.902	82.184	-3.769	-3.769	0.000	0.000	0.000	0.000
431	A	433	ILE	0	-0.036	-0.010	81.536	-0.049	-0.049	0.000	0.000	0.000	0.000
432	A	434	GLU	-1	-0.872	-0.921	84.500	-3.468	-3.468	0.000	0.000	0.000	0.000
433	A	435	ARG	1	0.773	0.859	86.106	3.382	3.382	0.000	0.000	0.000	0.000
434	A	436	THR	0	0.019	-0.006	83.316	-0.011	-0.011	0.000	0.000	0.000	0.000
435	A	437	TYR	0	-0.003	-0.019	85.612	0.039	0.039	0.000	0.000	0.000	0.000
436	A	438	GLN	0	0.016	0.009	79.095	0.022	0.022	0.000	0.000	0.000	0.000
437	A	439	ASN	0	0.032	0.023	83.104	0.013	0.013	0.000	0.000	0.000	0.000
438	A	440	LYS	1	0.821	0.884	84.647	3.536	3.536	0.000	0.000	0.000	0.000
439	A	441	GLU	-1	-0.822	-0.904	86.014	-3.511	-3.511	0.000	0.000	0.000	0.000
440	A	442	ILE	0	-0.007	0.011	83.263	0.013	0.013	0.000	0.000	0.000	0.000
441	A	443	TRP	0	0.008	0.002	86.917	0.033	0.033	0.000	0.000	0.000	0.000
442	A	444	GLU	-1	-0.837	-0.909	89.614	-3.400	-3.400	0.000	0.000	0.000	0.000
443	A	445	ILE	0	-0.033	-0.010	87.353	0.035	0.035	0.000	0.000	0.000	0.000
444	A	446	ILE	0	0.019	0.014	86.616	0.024	0.024	0.000	0.000	0.000	0.000
445	A	447	ASP	-1	-0.781	-0.872	90.845	-3.317	-3.317	0.000	0.000	0.000	0.000
446	A	448	THR	0	-0.012	-0.002	94.069	0.054	0.054	0.000	0.000	0.000	0.000
447	A	449	ILE	0	-0.010	0.030	89.969	0.027	0.027	0.000	0.000	0.000	0.000
448	A	450	PRO	0	0.013	0.013	94.614	0.025	0.025	0.000	0.000	0.000	0.000
449	A	451	SER	0	0.029	0.014	97.694	0.046	0.046	0.000	0.000	0.000	0.000
450	A	452	THR	0	-0.040	-0.040	95.597	0.033	0.033	0.000	0.000	0.000	0.000
451	A	453	LEU	0	0.010	-0.002	95.068	0.017	0.017	0.000	0.000	0.000	0.000
452	A	454	TYR	0	0.042	0.023	98.884	0.019	0.019	0.000	0.000	0.000	0.000
453	A	455	ASN	0	-0.105	-0.083	101.112	0.049	0.049	0.000	0.000	0.000	0.000
454	A	456	LEU	0	-0.029	-0.008	97.215	0.015	0.015	0.000	0.000	0.000	0.000
455	A	457	TYR	0	-0.021	-0.027	101.650	0.011	0.011	0.000	0.000	0.000	0.000
456	A	458	TYR	0	-0.109	-0.066	105.031	0.038	0.038	0.000	0.000	0.000	0.000
457	A	459	ILE	0	-0.069	-0.034	101.702	0.013	0.013	0.000	0.000	0.000	0.000
458	A	460	ASN	0	-0.055	-0.029	105.123	0.000	0.000	0.000	0.000	0.000	0.000
459	A	461	ASP	-1	-0.749	-0.854	101.713	-3.100	-3.100	0.000	0.000	0.000	0.000
460	A	462	LEU	0	-0.012	0.009	104.358	-0.010	-0.010	0.000	0.000	0.000	0.000
461	A	463	ASN	0	-0.007	-0.022	100.051	-0.018	-0.018	0.000	0.000	0.000	0.000
462	A	464	ILE	0	-0.030	-0.025	98.396	-0.027	-0.027	0.000	0.000	0.000	0.000
463	A	465	ASN	0	0.012	0.001	100.493	-0.024	-0.024	0.000	0.000	0.000	0.000
464	A	466	GLU	-1	-0.792	-0.882	102.126	-3.058	-3.058	0.000	0.000	0.000	0.000
465	A	467	GLN	0	0.006	0.013	94.618	-0.042	-0.042	0.000	0.000	0.000	0.000
466	A	468	VAL	0	0.009	0.003	98.208	-0.024	-0.024	0.000	0.000	0.000	0.000
467	A	469	ASP	-1	-0.757	-0.849	99.505	-3.030	-3.030	0.000	0.000	0.000	0.000
468	A	470	SER	0	-0.079	-0.051	97.946	-0.013	-0.013	0.000	0.000	0.000	0.000
469	A	471	VAL	0	0.026	0.006	94.059	-0.016	-0.016	0.000	0.000	0.000	0.000
470	A	472	ILE	0	-0.011	-0.005	95.987	-0.023	-0.023	0.000	0.000	0.000	0.000
471	A	473	PHE	0	-0.028	-0.023	98.081	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	474	GLU	-1	-0.894	-0.909	92.718	-3.401	-3.401	0.000	0.000	0.000	0.000
473	A	475	TYR	0	-0.049	-0.043	90.810	-0.038	-0.038	0.000	0.000	0.000	0.000
474	A	476	LEU	0	-0.056	-0.002	93.984	-0.008	-0.008	0.000	0.000	0.000	0.000
475	A	477	LEU	0	-0.056	-0.034	96.366	0.016	0.016	0.000	0.000	0.000	0.000
476	A	478	PRO	0	0.063	0.052	95.420	0.024	0.024	0.000	0.000	0.000	0.000
477	A	479	PHE	0	0.011	-0.019	97.718	0.032	0.032	0.000	0.000	0.000	0.000
478	A	480	GLU	-1	-0.867	-0.918	94.543	-3.276	-3.276	0.000	0.000	0.000	0.000
479	A	481	PRO	0	-0.049	-0.032	95.043	-0.008	-0.008	0.000	0.000	0.000	0.000
480	A	482	ASP	-1	-0.801	-0.912	97.514	-3.104	-3.104	0.000	0.000	0.000	0.000
481	A	483	ASN	0	-0.059	-0.044	100.452	0.014	0.014	0.000	0.000	0.000	0.000
482	A	484	ASP	-1	-0.765	-0.853	102.182	-2.992	-2.992	0.000	0.000	0.000	0.000
483	A	485	LYS	1	0.945	0.962	93.135	3.325	3.325	0.000	0.000	0.000	0.000
484	A	486	ARG	1	0.856	0.945	98.953	3.025	3.025	0.000	0.000	0.000	0.000
485	A	487	VAL	0	0.012	0.017	100.697	0.000	0.000	0.000	0.000	0.000	0.000
486	A	488	HIS	0	0.009	-0.002	96.590	0.026	0.026	0.000	0.000	0.000	0.000
487	A	489	ARG	1	0.895	0.936	91.315	3.358	3.358	0.000	0.000	0.000	0.000
488	A	490	LEU	0	0.037	0.029	98.533	-0.009	-0.009	0.000	0.000	0.000	0.000
489	A	491	LEU	0	-0.023	-0.012	101.656	0.010	0.010	0.000	0.000	0.000	0.000
490	A	492	THR	0	-0.016	-0.033	96.229	-0.014	-0.014	0.000	0.000	0.000	0.000
491	A	493	VAL	0	-0.014	0.020	97.566	-0.015	-0.015	0.000	0.000	0.000	0.000
492	A	494	LEU	0	-0.001	-0.013	99.187	0.002	0.002	0.000	0.000	0.000	0.000
493	A	495	SER	0	-0.074	-0.046	98.443	0.013	0.013	0.000	0.000	0.000	0.000
494	A	496	HIS	0	0.022	0.006	96.971	0.022	0.022	0.000	0.000	0.000	0.000
495	A	497	PHE	0	0.027	0.024	100.276	-0.014	-0.014	0.000	0.000	0.000	0.000
496	A	498	ASP	-1	-0.749	-0.860	102.780	-2.998	-2.998	0.000	0.000	0.000	0.000
497	A	499	LYS	1	0.940	0.960	104.585	2.847	2.847	0.000	0.000	0.000	0.000
498	A	500	LYS	1	0.951	0.985	104.801	3.030	3.030	0.000	0.000	0.000	0.000
499	A	501	ALA	0	0.047	0.060	103.233	0.013	0.013	0.000	0.000	0.000	0.000
500	A	502	PHE	0	0.050	0.015	105.189	0.013	0.013	0.000	0.000	0.000	0.000
501	A	503	THR	0	-0.014	-0.015	107.968	0.014	0.014	0.000	0.000	0.000	0.000
502	A	504	SER	0	-0.027	-0.021	106.546	0.012	0.012	0.000	0.000	0.000	0.000
503	A	505	PHE	0	0.034	0.019	105.518	0.007	0.007	0.000	0.000	0.000	0.000
504	A	506	PHE	0	0.002	-0.009	107.985	0.009	0.009	0.000	0.000	0.000	0.000
505	A	507	ALA	0	-0.015	-0.005	111.494	0.020	0.020	0.000	0.000	0.000	0.000
506	A	508	PHE	0	-0.014	-0.009	106.115	0.020	0.020	0.000	0.000	0.000	0.000
507	A	509	ASN	0	0.035	0.006	108.889	-0.009	-0.009	0.000	0.000	0.000	0.000
508	A	510	ALA	0	-0.017	-0.010	111.886	0.020	0.020	0.000	0.000	0.000	0.000
509	A	511	ARG	1	0.865	0.945	107.498	2.931	2.931	0.000	0.000	0.000	0.000
510	A	512	GLN	0	0.018	0.026	109.245	0.023	0.023	0.000	0.000	0.000	0.000
511	A	513	ILE	0	0.040	0.021	113.291	0.013	0.013	0.000	0.000	0.000	0.000
512	A	514	LYS	1	0.917	0.969	116.918	2.679	2.679	0.000	0.000	0.000	0.000
513	A	515	ILE	0	-0.007	-0.015	112.049	0.017	0.017	0.000	0.000	0.000	0.000
514	A	516	SER	0	0.022	0.015	115.570	0.013	0.013	0.000	0.000	0.000	0.000
515	A	517	PHE	0	-0.019	-0.005	116.534	0.017	0.017	0.000	0.000	0.000	0.000
516	A	518	ALA	0	-0.029	-0.015	117.247	0.017	0.017	0.000	0.000	0.000	0.000
517	A	519	ILE	0	0.029	0.008	113.339	0.010	0.010	0.000	0.000	0.000	0.000
518	A	520	SER	0	0.002	-0.005	116.790	0.015	0.015	0.000	0.000	0.000	0.000
519	A	521	LYS	1	0.851	0.917	119.288	2.599	2.599	0.000	0.000	0.000	0.000
520	A	522	TYR	0	-0.030	-0.024	115.298	0.015	0.015	0.000	0.000	0.000	0.000
521	A	523	ILE	0	0.032	0.015	115.692	0.007	0.007	0.000	0.000	0.000	0.000
522	A	524	ASP	-1	-0.871	-0.922	119.629	-2.573	-2.573	0.000	0.000	0.000	0.000
523	A	525	PHE	0	-0.054	-0.034	122.787	0.026	0.026	0.000	0.000	0.000	0.000
524	A	526	SER	0	-0.022	-0.002	118.037	0.011	0.011	0.000	0.000	0.000	0.000
525	A	527	LYS	1	0.924	0.952	121.198	2.579	2.579	0.000	0.000	0.000	0.000
526	A	528	PHE	0	-0.056	-0.021	122.701	0.020	0.020	0.000	0.000	0.000	0.000
527	A	529	LEU	0	-0.017	-0.018	121.562	0.016	0.016	0.000	0.000	0.000	0.000
528	A	530	ASN	0	0.015	0.027	121.712	-0.015	-0.015	0.000	0.000	0.000	0.000
529	A	531	ASN	0	-0.063	-0.045	124.072	-0.008	-0.008	0.000	0.000	0.000	0.000
530	A	532	GLN	0	-0.008	-0.004	127.626	0.003	0.003	0.000	0.000	0.000	0.000
531	A	533	GLU	-1	-0.822	-0.877	129.411	-2.423	-2.423	0.000	0.000	0.000	0.000
532	A	534	SER	0	-0.076	-0.080	130.895	0.032	0.032	0.000	0.000	0.000	0.000
533	A	535	MET	0	-0.004	0.014	130.233	-0.010	-0.010	0.000	0.000	0.000	0.000
534	A	536	SER	0	-0.023	-0.024	131.645	-0.005	-0.005	0.000	0.000	0.000	0.000
535	A	537	SER	0	-0.012	0.007	134.725	0.016	0.016	0.000	0.000	0.000	0.000
536	A	538	SER	0	0.027	0.002	135.332	-0.007	-0.007	0.000	0.000	0.000	0.000
537	A	539	GLN	0	0.049	0.032	132.541	-0.008	-0.008	0.000	0.000	0.000	0.000
538	A	540	GLY	0	0.062	0.049	131.468	-0.015	-0.015	0.000	0.000	0.000	0.000
539	A	541	PRO	0	-0.008	-0.007	130.767	-0.021	-0.021	0.000	0.000	0.000	0.000
540	A	542	ILE	0	-0.015	-0.010	131.279	-0.010	-0.010	0.000	0.000	0.000	0.000
541	A	543	VAL	0	0.023	0.015	127.791	-0.019	-0.019	0.000	0.000	0.000	0.000
542	A	544	MET	0	0.043	0.037	122.204	-0.026	-0.026	0.000	0.000	0.000	0.000
543	A	545	ASN	0	0.016	-0.013	125.194	-0.042	-0.042	0.000	0.000	0.000	0.000
544	A	546	LYS	1	0.916	0.975	124.987	2.543	2.543	0.000	0.000	0.000	0.000
545	A	547	TYR	0	0.010	-0.016	118.451	-0.016	-0.016	0.000	0.000	0.000	0.000
546	A	548	ASN	0	0.022	0.000	120.940	-0.040	-0.040	0.000	0.000	0.000	0.000
547	A	549	GLN	0	-0.050	-0.020	120.870	-0.019	-0.019	0.000	0.000	0.000	0.000
548	A	550	THR	0	-0.066	-0.063	120.356	0.005	0.005	0.000	0.000	0.000	0.000
549	A	551	LEU	0	0.024	0.016	116.582	-0.019	-0.019	0.000	0.000	0.000	0.000
550	A	552	GLN	0	0.014	0.010	115.974	-0.036	-0.036	0.000	0.000	0.000	0.000
551	A	553	TRP	0	-0.026	-0.011	115.978	-0.016	-0.016	0.000	0.000	0.000	0.000
552	A	554	LEU	0	-0.006	0.004	112.503	-0.017	-0.017	0.000	0.000	0.000	0.000
553	A	555	ALA	0	0.034	0.022	111.611	-0.029	-0.029	0.000	0.000	0.000	0.000
554	A	556	SER	0	-0.084	-0.056	111.445	-0.023	-0.023	0.000	0.000	0.000	0.000
555	A	557	GLY	0	0.009	0.009	110.586	-0.006	-0.006	0.000	0.000	0.000	0.000
556	A	558	LEU	0	-0.049	-0.020	107.099	-0.026	-0.026	0.000	0.000	0.000	0.000
557	A	559	SER	0	-0.055	-0.052	103.318	0.012	0.012	0.000	0.000	0.000	0.000
558	A	560	ASP	-1	-0.818	-0.870	104.434	-3.028	-3.028	0.000	0.000	0.000	0.000
559	A	561	SER	0	0.026	0.008	106.426	0.002	0.002	0.000	0.000	0.000	0.000
560	A	562	THR	0	0.009	-0.022	108.162	0.023	0.023	0.000	0.000	0.000	0.000
561	A	563	LYS	1	0.850	0.910	103.208	3.077	3.077	0.000	0.000	0.000	0.000
562	A	564	ALA	0	-0.004	-0.002	107.786	0.003	0.003	0.000	0.000	0.000	0.000
563	A	565	ILE	0	-0.016	-0.012	109.777	0.017	0.017	0.000	0.000	0.000	0.000
564	A	566	ASP	-1	-0.865	-0.925	109.988	-2.867	-2.867	0.000	0.000	0.000	0.000
565	A	567	ALA	0	-0.042	-0.008	108.139	0.005	0.005	0.000	0.000	0.000	0.000
566	A	568	LEU	0	-0.007	-0.001	110.018	0.008	0.008	0.000	0.000	0.000	0.000
567	A	569	GLU	-1	-0.719	-0.811	113.167	-2.675	-2.675	0.000	0.000	0.000	0.000
568	A	570	THR	0	-0.035	-0.035	110.798	0.006	0.006	0.000	0.000	0.000	0.000
569	A	571	ILE	0	0.002	0.002	109.556	0.003	0.003	0.000	0.000	0.000	0.000
570	A	572	LYS	1	0.775	0.875	113.218	2.674	2.674	0.000	0.000	0.000	0.000
571	A	573	GLN	0	-0.063	-0.031	114.400	0.005	0.005	0.000	0.000	0.000	0.000
572	A	574	PHE	0	-0.059	-0.035	109.030	-0.002	-0.002	0.000	0.000	0.000	0.000
573	A	575	ASN	0	-0.042	-0.026	114.536	0.015	0.015	0.000	0.000	0.000	0.000
574	A	576	ASP	-1	-0.776	-0.878	112.243	-2.819	-2.819	0.000	0.000	0.000	0.000
575	A	577	GLU	-1	-0.838	-0.925	115.166	-2.677	-2.677	0.000	0.000	0.000	0.000
576	A	578	ARG	1	0.766	0.858	109.045	2.876	2.876	0.000	0.000	0.000	0.000
577	A	579	ILE	0	0.035	0.001	109.022	-0.012	-0.012	0.000	0.000	0.000	0.000
578	A	580	PHE	0	-0.036	-0.004	112.147	-0.008	-0.008	0.000	0.000	0.000	0.000
579	A	581	TYR	0	0.003	-0.001	113.179	-0.005	-0.005	0.000	0.000	0.000	0.000
580	A	582	LEU	0	-0.020	-0.015	108.370	0.001	0.001	0.000	0.000	0.000	0.000
581	A	583	LEU	0	0.028	0.022	110.762	-0.010	-0.010	0.000	0.000	0.000	0.000
582	A	584	ASN	0	-0.019	-0.025	112.488	0.008	0.008	0.000	0.000	0.000	0.000
583	A	585	ALA	0	0.014	0.009	112.835	0.006	0.006	0.000	0.000	0.000	0.000
584	A	586	CYS	0	-0.076	-0.031	109.328	-0.026	-0.026	0.000	0.000	0.000	0.000
585	A	587	VAL	0	-0.012	-0.023	111.437	-0.009	-0.009	0.000	0.000	0.000	0.000
586	A	588	THR	0	-0.023	0.012	114.224	0.014	0.014	0.000	0.000	0.000	0.000
587	A	589	ASN	0	-0.058	-0.033	115.000	0.006	0.006	0.000	0.000	0.000	0.000
588	A	590	ASP	-1	-0.855	-0.950	115.079	-2.701	-2.701	0.000	0.000	0.000	0.000
589	A	591	ILE	0	-0.020	0.022	111.305	0.005	0.005	0.000	0.000	0.000	0.000
590	A	592	PRO	0	0.013	-0.002	110.937	-0.027	-0.027	0.000	0.000	0.000	0.000
591	A	593	PHE	0	0.031	0.017	102.361	-0.011	-0.011	0.000	0.000	0.000	0.000
592	A	594	LEU	0	0.028	0.022	102.820	-0.016	-0.016	0.000	0.000	0.000	0.000
593	A	595	THR	0	0.013	-0.006	105.544	-0.024	-0.024	0.000	0.000	0.000	0.000
594	A	596	PHE	0	0.041	0.031	105.129	0.000	0.000	0.000	0.000	0.000	0.000
595	A	597	LYS	1	0.880	0.934	97.875	3.187	3.187	0.000	0.000	0.000	0.000
596	A	598	ASN	0	-0.008	-0.008	103.612	-0.046	-0.046	0.000	0.000	0.000	0.000
597	A	599	CYS	0	-0.039	-0.021	104.939	-0.002	-0.002	0.000	0.000	0.000	0.000
598	A	600	TYR	0	0.043	0.001	101.205	0.010	0.010	0.000	0.000	0.000	0.000
599	A	601	ASN	0	0.000	0.000	98.660	-0.025	-0.025	0.000	0.000	0.000	0.000
600	A	602	GLU	-1	-0.761	-0.818	102.103	-2.965	-2.965	0.000	0.000	0.000	0.000
601	A	603	LEU	0	-0.027	-0.004	104.444	-0.004	-0.004	0.000	0.000	0.000	0.000
602	A	604	VAL	0	0.015	-0.002	100.646	-0.002	-0.002	0.000	0.000	0.000	0.000
603	A	605	SER	0	-0.049	-0.025	99.900	-0.021	-0.021	0.000	0.000	0.000	0.000
604	A	606	LYS	1	0.877	0.923	101.190	2.945	2.945	0.000	0.000	0.000	0.000
605	A	607	LEU	0	-0.003	0.012	103.871	0.013	0.013	0.000	0.000	0.000	0.000
606	A	608	GLN	0	-0.076	-0.054	97.267	-0.040	-0.040	0.000	0.000	0.000	0.000
607	A	609	THR	0	-0.061	-0.030	96.676	-0.009	-0.009	0.000	0.000	0.000	0.000
608	A	610	PRO	0	0.019	0.023	100.011	0.002	0.002	0.000	0.000	0.000	0.000
609	A	623	SER	0	0.057	0.021	108.599	0.008	0.008	0.000	0.000	0.000	0.000
610	A	624	ILE	0	-0.032	-0.020	102.314	-0.030	-0.030	0.000	0.000	0.000	0.000
611	A	625	MET	0	0.010	-0.001	96.933	0.003	0.003	0.000	0.000	0.000	0.000
612	A	626	PRO	0	0.087	0.038	102.590	-0.004	-0.004	0.000	0.000	0.000	0.000
613	A	627	ARG	1	0.910	0.951	96.226	3.264	3.264	0.000	0.000	0.000	0.000
614	A	628	ASP	-1	-0.821	-0.905	100.506	-3.192	-3.192	0.000	0.000	0.000	0.000
615	A	629	ILE	0	0.064	0.041	102.511	0.007	0.007	0.000	0.000	0.000	0.000
616	A	630	ALA	0	0.020	0.010	101.211	0.016	0.016	0.000	0.000	0.000	0.000
617	A	631	LYS	1	0.852	0.915	98.566	3.211	3.211	0.000	0.000	0.000	0.000
618	A	632	VAL	0	0.023	0.014	101.471	0.003	0.003	0.000	0.000	0.000	0.000
619	A	633	ILE	0	0.007	-0.004	105.041	0.017	0.017	0.000	0.000	0.000	0.000
620	A	634	GLN	0	0.049	0.046	98.268	0.022	0.022	0.000	0.000	0.000	0.000
621	A	635	ILE	0	0.006	0.000	101.523	0.011	0.011	0.000	0.000	0.000	0.000
622	A	636	LEU	0	-0.016	-0.002	104.101	0.022	0.022	0.000	0.000	0.000	0.000
623	A	637	LEU	0	0.007	-0.008	106.168	0.027	0.027	0.000	0.000	0.000	0.000
624	A	638	PHE	0	-0.015	0.011	99.747	0.017	0.017	0.000	0.000	0.000	0.000
625	A	639	ARG	1	0.753	0.862	105.395	2.998	2.998	0.000	0.000	0.000	0.000
626	A	640	ALA	0	-0.030	-0.017	108.631	0.029	0.029	0.000	0.000	0.000	0.000
627	A	641	SER	0	0.007	-0.003	108.156	0.017	0.017	0.000	0.000	0.000	0.000
628	A	642	PRO	0	0.014	0.021	109.331	-0.015	-0.015	0.000	0.000	0.000	0.000
629	A	643	ILE	0	0.006	0.010	103.487	-0.005	-0.005	0.000	0.000	0.000	0.000
630	A	644	ILE	0	-0.024	-0.010	105.021	-0.015	-0.015	0.000	0.000	0.000	0.000
631	A	645	TYR	0	-0.077	-0.066	107.541	-0.003	-0.003	0.000	0.000	0.000	0.000
632	A	646	ASN	0	0.043	0.013	109.708	0.031	0.031	0.000	0.000	0.000	0.000
633	A	647	VAL	0	0.016	-0.010	108.949	0.006	0.006	0.000	0.000	0.000	0.000
634	A	648	SER	0	0.023	0.020	106.268	-0.006	-0.006	0.000	0.000	0.000	0.000
635	A	649	ASN	0	0.011	-0.010	108.777	-0.029	-0.029	0.000	0.000	0.000	0.000
636	A	650	ILE	0	0.000	-0.004	111.195	0.010	0.010	0.000	0.000	0.000	0.000
637	A	651	SER	0	-0.039	-0.045	105.793	-0.001	-0.001	0.000	0.000	0.000	0.000
638	A	652	VAL	0	-0.031	-0.008	107.699	-0.010	-0.010	0.000	0.000	0.000	0.000
639	A	653	LEU	0	-0.038	-0.029	109.572	0.012	0.012	0.000	0.000	0.000	0.000
640	A	654	LEU	0	-0.022	0.005	108.808	0.019	0.019	0.000	0.000	0.000	0.000
641	A	655	ASN	0	-0.022	-0.017	108.893	-0.040	-0.040	0.000	0.000	0.000	0.000
642	A	656	LEU	0	-0.023	-0.008	102.026	0.004	0.004	0.000	0.000	0.000	0.000
643	A	657	SER	0	-0.002	-0.007	104.831	-0.023	-0.023	0.000	0.000	0.000	0.000
644	A	658	ASN	0	0.002	0.009	106.810	0.028	0.028	0.000	0.000	0.000	0.000
645	A	659	ASN	0	0.004	-0.004	107.894	0.034	0.034	0.000	0.000	0.000	0.000
646	A	660	SER	0	-0.048	-0.017	104.050	-0.045	-0.045	0.000	0.000	0.000	0.000
647	A	661	ASP	-1	-0.775	-0.888	101.958	-3.058	-3.058	0.000	0.000	0.000	0.000
648	A	662	ALA	0	0.049	0.018	104.062	0.016	0.016	0.000	0.000	0.000	0.000
649	A	663	LYS	1	0.865	0.942	99.718	3.144	3.144	0.000	0.000	0.000	0.000
650	A	664	GLN	0	0.034	0.007	102.534	0.039	0.039	0.000	0.000	0.000	0.000
651	A	665	LEU	0	-0.007	-0.004	104.835	0.018	0.018	0.000	0.000	0.000	0.000
652	A	666	ASP	-1	-0.825	-0.904	107.501	-2.860	-2.860	0.000	0.000	0.000	0.000
653	A	667	LEU	0	0.002	0.005	103.460	0.022	0.022	0.000	0.000	0.000	0.000
654	A	668	LYS	1	0.909	0.964	106.748	2.938	2.938	0.000	0.000	0.000	0.000
655	A	669	ARG	1	0.839	0.906	109.865	2.826	2.826	0.000	0.000	0.000	0.000
656	A	670	ARG	1	0.836	0.919	108.981	2.888	2.888	0.000	0.000	0.000	0.000
657	A	671	ILE	0	0.025	0.030	106.631	0.008	0.008	0.000	0.000	0.000	0.000
658	A	672	LEU	0	0.003	-0.009	111.197	0.021	0.021	0.000	0.000	0.000	0.000
659	A	673	ASP	-1	-0.841	-0.910	114.369	-2.662	-2.662	0.000	0.000	0.000	0.000
660	A	674	ASP	-1	-0.789	-0.850	113.600	-2.751	-2.751	0.000	0.000	0.000	0.000
661	A	675	ILE	0	0.003	0.009	111.752	0.023	0.023	0.000	0.000	0.000	0.000
662	A	676	SER	0	-0.115	-0.059	116.020	0.028	0.028	0.000	0.000	0.000	0.000
663	A	677	LYS	1	0.771	0.853	118.603	2.694	2.694	0.000	0.000	0.000	0.000
664	A	678	VAL	0	-0.019	-0.001	115.515	0.019	0.019	0.000	0.000	0.000	0.000
665	A	679	ASN	0	0.013	-0.010	118.836	0.032	0.032	0.000	0.000	0.000	0.000
666	A	680	PRO	0	-0.004	0.009	119.825	-0.009	-0.009	0.000	0.000	0.000	0.000
667	A	681	THR	0	-0.030	-0.014	120.744	0.011	0.011	0.000	0.000	0.000	0.000
668	A	682	LEU	0	0.058	0.039	115.405	0.012	0.012	0.000	0.000	0.000	0.000
669	A	683	PHE	0	0.003	0.002	116.630	0.008	0.008	0.000	0.000	0.000	0.000
670	A	684	LYS	1	0.929	0.959	119.371	2.524	2.524	0.000	0.000	0.000	0.000
671	A	685	ASP	-1	-0.780	-0.881	121.643	-2.542	-2.542	0.000	0.000	0.000	0.000
672	A	686	GLN	0	0.022	0.019	115.594	-0.013	-0.013	0.000	0.000	0.000	0.000
673	A	687	ILE	0	0.041	0.031	118.879	0.002	0.002	0.000	0.000	0.000	0.000
674	A	688	ARG	1	0.828	0.905	120.819	2.517	2.517	0.000	0.000	0.000	0.000
675	A	689	THR	0	-0.052	-0.035	119.252	0.003	0.003	0.000	0.000	0.000	0.000
676	A	690	LEU	0	0.000	0.010	115.771	-0.004	-0.004	0.000	0.000	0.000	0.000
677	A	691	LYS	1	0.868	0.939	119.866	2.546	2.546	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)