FMO DATABASE

FMODB ID: 1YVJZ

Calculation Name: 4L22-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 4L22

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DT31

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	753
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-20949592.98756
FMO2-HF: Nuclear repulsion	20650031.790234
FMO2-HF: Total energy	-299561.197326
FMO2-MP2: Total energy	-300446.935129

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:6:LYS)

Summations of interaction energy for fragment #1(A:6: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.
-527.501	-523.833	19.249	-12.285	-10.633	-0.126

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.755 / q_NPA : 1.852

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	8	PHE	0	0.111	0.061	3.848	8.380	10.353	-0.015	-0.842	-1.115	-0.003
4	A	9	SER	0	-0.029	-0.061	2.781	3.280	5.246	0.262	-0.873	-1.355	-0.007
5	A	10	LYS	1	0.878	0.949	3.029	98.237	98.988	0.080	-0.158	-0.674	0.000
72	A	77	THR	0	-0.036	-0.023	3.205	-5.198	-4.872	0.005	-0.098	-0.233	-0.001
73	A	78	VAL	0	0.032	0.015	4.923	-9.939	-9.815	-0.001	-0.004	-0.119	0.000
76	A	81	GLU	-1	-0.814	-0.886	1.870	-177.763	-179.268	18.919	-10.307	-7.108	-0.115
77	A	82	LEU	0	0.001	0.006	5.371	3.628	3.661	-0.001	-0.003	-0.029	0.000
6	A	11	TYR	0	0.011	-0.001	5.919	5.001	5.001	0.000	0.000	0.000	0.000
7	A	12	VAL	0	0.013	0.007	8.012	5.259	5.259	0.000	0.000	0.000	0.000
8	A	13	GLN	0	-0.047	-0.027	8.030	5.983	5.983	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.969	-0.988	10.019	-40.609	-40.609	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.806	0.898	12.116	40.643	40.643	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.039	-0.022	13.007	2.754	2.754	0.000	0.000	0.000	0.000
12	A	17	GLY	0	-0.005	0.010	13.612	1.980	1.980	0.000	0.000	0.000	0.000
13	A	18	GLN	0	-0.067	-0.044	12.809	1.547	1.547	0.000	0.000	0.000	0.000
14	A	19	ASN	0	-0.001	0.006	8.713	-3.222	-3.222	0.000	0.000	0.000	0.000
15	A	20	LEU	0	0.050	0.024	5.850	3.348	3.348	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.896	-0.964	7.823	-58.173	-58.173	0.000	0.000	0.000	0.000
17	A	22	GLN	0	-0.061	-0.028	11.753	3.914	3.914	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.014	0.033	12.382	2.123	2.123	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.007	-0.034	15.354	-0.942	-0.942	0.000	0.000	0.000	0.000
20	A	25	ASN	0	0.043	0.006	15.806	-3.384	-3.384	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.800	-0.883	16.579	-30.014	-30.014	0.000	0.000	0.000	0.000
22	A	27	ALA	0	-0.009	0.001	16.661	-0.247	-0.247	0.000	0.000	0.000	0.000
23	A	28	ILE	0	-0.009	-0.010	11.194	-1.822	-1.822	0.000	0.000	0.000	0.000
24	A	29	TYR	0	0.039	0.014	13.340	-1.985	-1.985	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.021	0.017	15.817	-0.472	-0.472	0.000	0.000	0.000	0.000
26	A	31	GLN	0	-0.002	0.003	11.725	-0.302	-0.302	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.022	-0.023	9.463	-2.134	-2.134	0.000	0.000	0.000	0.000
28	A	33	LEU	0	-0.025	0.007	12.819	-0.242	-0.242	0.000	0.000	0.000	0.000
29	A	34	HIS	0	-0.062	-0.051	15.137	-0.114	-0.114	0.000	0.000	0.000	0.000
30	A	35	PHE	0	-0.036	-0.018	7.097	-1.841	-1.841	0.000	0.000	0.000	0.000
31	A	36	VAL	0	-0.018	-0.016	12.701	-0.163	-0.163	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.868	0.931	14.278	28.582	28.582	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.833	-0.887	14.783	-35.577	-35.577	0.000	0.000	0.000	0.000
34	A	39	ALA	0	-0.029	-0.013	12.568	0.907	0.907	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.068	0.029	14.675	0.942	0.942	0.000	0.000	0.000	0.000
36	A	41	LYS	1	0.918	0.980	17.906	27.891	27.891	0.000	0.000	0.000	0.000
37	A	42	ASP	-1	-0.952	-0.981	18.692	-27.920	-27.920	0.000	0.000	0.000	0.000
38	A	43	MET	0	-0.037	0.008	16.095	0.566	0.566	0.000	0.000	0.000	0.000
39	A	44	PRO	0	-0.010	-0.002	20.835	1.203	1.203	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.826	0.908	24.133	20.701	20.701	0.000	0.000	0.000	0.000
41	A	46	ASN	0	0.024	0.014	25.554	-0.206	-0.206	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.002	-0.017	28.454	0.425	0.425	0.000	0.000	0.000	0.000
43	A	48	SER	0	0.007	0.019	31.714	0.314	0.314	0.000	0.000	0.000	0.000
44	A	49	LYS	1	0.920	0.986	34.332	14.323	14.323	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.886	0.958	37.748	14.525	14.525	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.790	0.890	32.731	17.752	17.752	0.000	0.000	0.000	0.000
47	A	52	VAL	0	0.008	-0.007	35.005	0.464	0.464	0.000	0.000	0.000	0.000
48	A	53	TYR	0	-0.029	-0.048	34.984	-0.462	-0.462	0.000	0.000	0.000	0.000
49	A	54	TYR	0	-0.002	-0.022	34.470	0.410	0.410	0.000	0.000	0.000	0.000
50	A	55	ILE	0	0.007	0.000	35.845	-0.393	-0.393	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.009	-0.034	36.027	0.474	0.474	0.000	0.000	0.000	0.000
52	A	57	ALA	0	0.052	0.033	37.590	-0.206	-0.206	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.730	-0.838	35.828	-16.419	-16.419	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.012	0.011	30.737	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.039	0.001	31.022	-0.369	-0.369	0.000	0.000	0.000	0.000
56	A	61	ILE	0	0.047	0.009	25.245	-0.255	-0.255	0.000	0.000	0.000	0.000
57	A	62	GLY	0	0.033	0.008	25.410	-0.582	-0.582	0.000	0.000	0.000	0.000
58	A	63	LYS	1	0.848	0.939	20.958	26.286	26.286	0.000	0.000	0.000	0.000
59	A	64	LEU	0	0.003	-0.010	20.224	-0.169	-0.169	0.000	0.000	0.000	0.000
60	A	65	LEU	0	-0.008	0.012	13.527	-1.373	-1.373	0.000	0.000	0.000	0.000
61	A	66	SER	0	-0.027	-0.041	14.848	-1.734	-1.734	0.000	0.000	0.000	0.000
62	A	67	ASN	0	0.028	0.001	15.386	-0.807	-0.807	0.000	0.000	0.000	0.000
63	A	68	ASN	0	0.032	0.025	16.085	0.438	0.438	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.009	-0.011	9.832	-1.755	-1.755	0.000	0.000	0.000	0.000
65	A	70	ILE	0	-0.052	-0.027	11.943	-2.961	-2.961	0.000	0.000	0.000	0.000
66	A	71	ASN	0	0.015	0.003	14.347	-0.567	-0.567	0.000	0.000	0.000	0.000
67	A	72	LEU	0	0.038	0.030	11.777	0.240	0.240	0.000	0.000	0.000	0.000
68	A	73	GLY	0	0.022	0.015	11.324	-2.610	-2.610	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.050	-0.022	6.032	-5.056	-5.056	0.000	0.000	0.000	0.000
70	A	75	TYR	0	-0.056	-0.037	7.405	-7.310	-7.310	0.000	0.000	0.000	0.000
71	A	76	LYS	1	1.001	0.994	7.900	53.523	53.523	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.899	0.946	6.899	42.738	42.738	0.000	0.000	0.000	0.000
75	A	80	ASP	-1	-0.904	-0.959	6.254	-67.135	-67.135	0.000	0.000	0.000	0.000
78	A	83	ALA	0	0.018	0.019	9.013	3.879	3.879	0.000	0.000	0.000	0.000
79	A	84	ALA	0	-0.069	-0.038	5.227	3.015	3.015	0.000	0.000	0.000	0.000
80	A	85	ALA	0	-0.003	0.009	7.139	3.324	3.324	0.000	0.000	0.000	0.000
81	A	86	GLY	0	-0.026	-0.016	8.945	4.839	4.839	0.000	0.000	0.000	0.000
82	A	87	LYS	1	0.829	0.920	11.726	46.399	46.399	0.000	0.000	0.000	0.000
83	A	88	SER	0	-0.015	-0.007	12.781	-1.769	-1.769	0.000	0.000	0.000	0.000
84	A	89	ILE	0	0.073	0.024	11.165	1.283	1.283	0.000	0.000	0.000	0.000
85	A	90	SER	0	0.019	0.013	14.195	0.680	0.680	0.000	0.000	0.000	0.000
86	A	91	GLN	0	0.013	0.006	17.618	0.310	0.310	0.000	0.000	0.000	0.000
87	A	92	VAL	0	-0.011	0.002	13.441	0.510	0.510	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.800	-0.880	16.297	-33.843	-33.843	0.000	0.000	0.000	0.000
89	A	94	ASP	-1	-0.884	-0.952	18.380	-25.671	-25.671	0.000	0.000	0.000	0.000
90	A	95	VAL	0	-0.032	-0.002	19.259	1.104	1.104	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.776	-0.862	19.871	-27.819	-27.819	0.000	0.000	0.000	0.000
92	A	97	LEU	0	0.008	0.007	21.979	0.711	0.711	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.788	-0.889	25.341	-21.962	-21.962	0.000	0.000	0.000	0.000
94	A	99	PRO	0	0.022	0.006	25.225	0.788	0.788	0.000	0.000	0.000	0.000
95	A	100	SER	0	-0.055	-0.020	28.353	0.164	0.164	0.000	0.000	0.000	0.000
96	A	101	LEU	0	-0.017	-0.003	29.259	0.640	0.640	0.000	0.000	0.000	0.000
97	A	102	GLY	0	0.012	-0.005	32.807	0.341	0.341	0.000	0.000	0.000	0.000
98	A	103	ASN	0	-0.047	-0.034	34.510	-0.218	-0.218	0.000	0.000	0.000	0.000
99	A	104	GLY	0	-0.012	-0.006	36.483	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	105	GLY	0	-0.019	-0.020	35.569	-0.431	-0.431	0.000	0.000	0.000	0.000
101	A	106	LEU	0	0.038	0.040	35.931	-0.370	-0.370	0.000	0.000	0.000	0.000
102	A	107	GLY	0	0.098	0.053	34.821	-0.178	-0.178	0.000	0.000	0.000	0.000
103	A	108	ARG	1	0.718	0.774	26.468	20.792	20.792	0.000	0.000	0.000	0.000
104	A	109	LEU	0	0.024	0.018	31.205	-0.601	-0.601	0.000	0.000	0.000	0.000
105	A	110	ALA	0	0.036	0.021	32.342	-0.366	-0.366	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.042	-0.032	28.129	-0.486	-0.486	0.000	0.000	0.000	0.000
107	A	112	CYS	-1	-0.907	-0.818	27.632	-21.843	-21.843	0.000	0.000	0.000	0.000
108	A	113	PHE	0	0.020	0.009	28.326	-0.416	-0.416	0.000	0.000	0.000	0.000
109	A	114	ILE	0	0.030	0.012	27.250	-0.138	-0.138	0.000	0.000	0.000	0.000
110	A	115	ASP	-1	-0.808	-0.865	22.701	-25.765	-25.765	0.000	0.000	0.000	0.000
111	A	116	SER	0	0.031	-0.006	24.937	-0.570	-0.570	0.000	0.000	0.000	0.000
112	A	117	MET	0	-0.071	-0.018	27.407	0.018	0.018	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.039	0.033	23.709	0.068	0.068	0.000	0.000	0.000	0.000
114	A	119	THR	0	0.014	-0.013	22.638	-0.948	-0.948	0.000	0.000	0.000	0.000
115	A	120	LEU	0	-0.046	-0.024	24.049	-0.208	-0.208	0.000	0.000	0.000	0.000
116	A	121	GLY	0	-0.038	-0.005	26.435	0.176	0.176	0.000	0.000	0.000	0.000
117	A	122	ILE	0	0.011	0.011	27.154	0.518	0.518	0.000	0.000	0.000	0.000
118	A	123	ASN	0	-0.008	-0.003	29.586	-0.858	-0.858	0.000	0.000	0.000	0.000
119	A	124	GLY	0	0.020	0.010	30.635	0.742	0.742	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.778	-0.861	29.747	-20.418	-20.418	0.000	0.000	0.000	0.000
121	A	126	GLY	0	0.026	0.024	30.933	0.606	0.606	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.012	-0.019	32.672	-0.218	-0.218	0.000	0.000	0.000	0.000
123	A	128	GLY	0	0.076	0.029	35.264	0.326	0.326	0.000	0.000	0.000	0.000
124	A	129	LEU	0	-0.044	-0.005	36.388	0.054	0.054	0.000	0.000	0.000	0.000
125	A	130	ASN	0	-0.006	-0.018	32.202	-0.789	-0.789	0.000	0.000	0.000	0.000
126	A	131	TYR	0	-0.047	-0.035	34.568	0.373	0.373	0.000	0.000	0.000	0.000
127	A	132	HIS	1	0.851	0.896	34.109	16.544	16.544	0.000	0.000	0.000	0.000
128	A	133	CYS	0	-0.080	-0.021	34.739	-0.301	-0.301	0.000	0.000	0.000	0.000
129	A	134	GLY	0	0.086	0.035	35.842	0.104	0.104	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.050	-0.012	36.532	0.335	0.335	0.000	0.000	0.000	0.000
131	A	136	PHE	0	0.000	-0.003	38.662	0.321	0.321	0.000	0.000	0.000	0.000
132	A	137	LYS	1	0.918	0.977	34.008	17.095	17.095	0.000	0.000	0.000	0.000
133	A	138	GLN	0	-0.044	-0.047	37.262	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	139	VAL	0	-0.016	-0.014	37.672	-0.526	-0.526	0.000	0.000	0.000	0.000
135	A	140	PHE	0	0.026	0.006	39.256	0.376	0.376	0.000	0.000	0.000	0.000
136	A	141	ARG	1	0.857	0.913	42.062	14.337	14.337	0.000	0.000	0.000	0.000
137	A	142	ASP	-1	-0.836	-0.904	45.273	-12.208	-12.208	0.000	0.000	0.000	0.000
138	A	143	ASN	0	0.054	0.023	46.404	-0.052	-0.052	0.000	0.000	0.000	0.000
139	A	144	GLN	0	0.018	0.024	46.896	0.311	0.311	0.000	0.000	0.000	0.000
140	A	145	GLN	0	0.026	0.002	42.851	-0.668	-0.668	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.900	-0.943	43.370	-13.126	-13.126	0.000	0.000	0.000	0.000
142	A	147	ALA	0	-0.034	-0.030	42.114	-0.378	-0.378	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-0.815	-0.883	39.221	-14.566	-14.566	0.000	0.000	0.000	0.000
144	A	149	PRO	0	0.058	0.023	38.084	-0.223	-0.223	0.000	0.000	0.000	0.000
145	A	150	ASN	0	-0.077	-0.039	33.254	-0.479	-0.479	0.000	0.000	0.000	0.000
146	A	151	TYR	0	0.048	0.012	33.233	-0.157	-0.157	0.000	0.000	0.000	0.000
147	A	152	TRP	0	0.014	-0.004	26.635	-0.626	-0.626	0.000	0.000	0.000	0.000
148	A	153	ILE	0	-0.040	-0.012	28.010	-0.708	-0.708	0.000	0.000	0.000	0.000
149	A	154	GLU	-1	-0.878	-0.936	25.130	-21.536	-21.536	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.956	-0.984	27.301	-20.351	-20.351	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.860	-0.907	21.558	-27.521	-27.521	0.000	0.000	0.000	0.000
152	A	157	SER	0	0.009	0.002	22.997	-0.724	-0.724	0.000	0.000	0.000	0.000
153	A	158	TRP	0	0.011	-0.031	16.406	-0.905	-0.905	0.000	0.000	0.000	0.000
154	A	159	LEU	0	-0.014	0.010	23.092	0.167	0.167	0.000	0.000	0.000	0.000
155	A	160	VAL	0	0.001	0.004	23.712	-0.476	-0.476	0.000	0.000	0.000	0.000
156	A	161	PRO	0	0.006	0.004	26.407	0.671	0.671	0.000	0.000	0.000	0.000
157	A	162	THR	0	-0.053	-0.046	29.575	-0.167	-0.167	0.000	0.000	0.000	0.000
158	A	163	ALA	0	-0.022	-0.016	32.212	0.284	0.284	0.000	0.000	0.000	0.000
159	A	164	ILE	0	-0.025	0.003	34.243	0.473	0.473	0.000	0.000	0.000	0.000
160	A	165	SER	0	-0.055	-0.048	37.145	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	166	TYR	0	-0.036	-0.043	39.234	0.051	0.051	0.000	0.000	0.000	0.000
162	A	167	ASP	-1	-0.839	-0.899	43.217	-13.002	-13.002	0.000	0.000	0.000	0.000
163	A	168	VAL	0	0.020	0.014	44.815	0.056	0.056	0.000	0.000	0.000	0.000
164	A	169	PRO	0	-0.053	-0.018	47.695	0.085	0.085	0.000	0.000	0.000	0.000
165	A	170	PHE	0	0.040	0.003	47.554	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.819	0.915	53.006	10.520	10.520	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.854	-0.912	55.949	-10.610	-10.610	0.000	0.000	0.000	0.000
168	A	173	PHE	0	-0.054	-0.054	50.194	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.010	0.010	49.248	-0.049	-0.049	0.000	0.000	0.000	0.000
170	A	175	LEU	0	-0.055	-0.019	45.940	0.028	0.028	0.000	0.000	0.000	0.000
171	A	176	LYS	1	0.868	0.913	43.860	13.256	13.256	0.000	0.000	0.000	0.000
172	A	177	SER	0	-0.029	-0.016	40.347	-0.100	-0.100	0.000	0.000	0.000	0.000
173	A	178	LYS	1	0.844	0.938	33.616	17.773	17.773	0.000	0.000	0.000	0.000
174	A	179	LEU	0	0.008	0.014	33.101	0.029	0.029	0.000	0.000	0.000	0.000
175	A	180	ASP	-1	-0.837	-0.893	30.175	-18.966	-18.966	0.000	0.000	0.000	0.000
176	A	181	ARG	1	0.903	0.939	27.925	19.369	19.369	0.000	0.000	0.000	0.000
177	A	182	ILE	0	0.022	0.020	23.996	-0.550	-0.550	0.000	0.000	0.000	0.000
178	A	183	ASP	-1	-0.797	-0.897	21.305	-25.415	-25.415	0.000	0.000	0.000	0.000
179	A	184	ILE	0	-0.057	-0.031	22.338	-0.594	-0.594	0.000	0.000	0.000	0.000
180	A	185	LEU	0	0.019	-0.002	16.821	0.221	0.221	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.026	0.014	20.540	0.436	0.436	0.000	0.000	0.000	0.000
182	A	187	TYR	0	-0.017	-0.031	16.513	-2.020	-2.020	0.000	0.000	0.000	0.000
183	A	188	HIS	0	-0.051	-0.020	14.069	0.338	0.338	0.000	0.000	0.000	0.000
184	A	189	LYS	1	0.866	0.953	17.193	25.742	25.742	0.000	0.000	0.000	0.000
185	A	190	ASP	-1	-0.896	-0.948	17.781	-31.847	-31.847	0.000	0.000	0.000	0.000
186	A	191	SER	0	-0.087	-0.052	19.392	0.044	0.044	0.000	0.000	0.000	0.000
187	A	192	LYS	1	0.760	0.869	21.214	25.606	25.606	0.000	0.000	0.000	0.000
188	A	193	ASN	0	-0.014	-0.014	23.199	0.756	0.756	0.000	0.000	0.000	0.000
189	A	194	TYR	0	-0.003	-0.009	25.149	-0.823	-0.823	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.037	-0.001	27.583	0.508	0.508	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.043	-0.034	29.370	-0.365	-0.365	0.000	0.000	0.000	0.000
192	A	197	LEU	0	-0.003	-0.005	29.865	0.460	0.460	0.000	0.000	0.000	0.000
193	A	198	PHE	0	0.042	0.015	33.534	-0.078	-0.078	0.000	0.000	0.000	0.000
194	A	199	ASP	-1	-0.748	-0.839	35.830	-16.719	-16.719	0.000	0.000	0.000	0.000
195	A	200	ILE	0	-0.008	-0.010	38.023	0.292	0.292	0.000	0.000	0.000	0.000
196	A	201	ASP	-1	-0.872	-0.931	38.019	-16.419	-16.419	0.000	0.000	0.000	0.000
197	A	202	GLY	0	-0.051	-0.041	40.576	0.354	0.354	0.000	0.000	0.000	0.000
198	A	203	LEU	0	-0.053	-0.011	39.000	0.333	0.333	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.869	-0.936	41.420	-13.946	-13.946	0.000	0.000	0.000	0.000
200	A	205	TYR	0	0.048	0.011	34.972	0.164	0.164	0.000	0.000	0.000	0.000
201	A	206	GLY	0	0.019	0.022	41.791	0.072	0.072	0.000	0.000	0.000	0.000
202	A	207	LEU	0	-0.048	-0.031	45.009	0.387	0.387	0.000	0.000	0.000	0.000
203	A	208	ILE	0	-0.047	-0.020	41.166	0.207	0.207	0.000	0.000	0.000	0.000
204	A	209	LYS	1	0.814	0.904	45.216	12.874	12.874	0.000	0.000	0.000	0.000
205	A	210	ASP	-1	-0.885	-0.921	46.101	-13.086	-13.086	0.000	0.000	0.000	0.000
206	A	211	GLY	0	0.085	0.048	44.011	0.142	0.142	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.040	-0.033	42.089	-0.335	-0.335	0.000	0.000	0.000	0.000
208	A	213	THR	0	-0.039	-0.020	44.637	0.189	0.189	0.000	0.000	0.000	0.000
209	A	214	PHE	0	0.001	-0.005	45.219	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	215	ASP	-1	-0.842	-0.900	48.285	-11.662	-11.662	0.000	0.000	0.000	0.000
211	A	216	LYS	1	0.919	0.965	48.313	12.380	12.380	0.000	0.000	0.000	0.000
212	A	217	THR	0	0.014	-0.018	50.740	-0.053	-0.053	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.836	-0.895	49.523	-12.171	-12.171	0.000	0.000	0.000	0.000
214	A	219	ILE	0	0.017	0.006	47.863	-0.321	-0.321	0.000	0.000	0.000	0.000
215	A	220	LYS	1	0.877	0.928	46.688	11.775	11.775	0.000	0.000	0.000	0.000
216	A	221	LYS	1	0.857	0.932	45.144	12.309	12.309	0.000	0.000	0.000	0.000
217	A	222	ASN	0	-0.004	-0.030	44.150	-0.434	-0.434	0.000	0.000	0.000	0.000
218	A	223	LEU	0	0.030	0.039	43.379	-0.220	-0.220	0.000	0.000	0.000	0.000
219	A	224	THR	0	-0.007	-0.022	38.311	0.083	0.083	0.000	0.000	0.000	0.000
220	A	225	LEU	0	-0.031	0.002	38.666	-0.515	-0.515	0.000	0.000	0.000	0.000
221	A	226	PHE	0	0.025	0.002	39.068	-0.373	-0.373	0.000	0.000	0.000	0.000
222	A	227	LEU	0	-0.006	0.016	36.895	0.196	0.196	0.000	0.000	0.000	0.000
223	A	228	TYR	0	-0.091	-0.080	40.088	0.129	0.129	0.000	0.000	0.000	0.000
224	A	229	PRO	0	0.005	0.022	43.470	0.103	0.103	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.865	-0.934	45.374	-12.210	-12.210	0.000	0.000	0.000	0.000
226	A	231	ASP	-1	-0.785	-0.897	48.532	-12.499	-12.499	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.122	-0.061	51.196	0.282	0.282	0.000	0.000	0.000	0.000
228	A	233	ASP	-1	-0.856	-0.938	54.129	-11.306	-11.306	0.000	0.000	0.000	0.000
229	A	234	LYS	1	0.845	0.919	54.783	10.207	10.207	0.000	0.000	0.000	0.000
230	A	235	ASN	0	-0.035	-0.021	54.245	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	236	GLY	0	0.019	0.012	50.797	-0.213	-0.213	0.000	0.000	0.000	0.000
232	A	237	GLU	-1	-0.862	-0.940	50.605	-11.377	-11.377	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.027	-0.019	51.853	-0.142	-0.142	0.000	0.000	0.000	0.000
234	A	239	LEU	0	-0.027	-0.003	46.620	-0.165	-0.165	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.782	0.883	46.499	12.687	12.687	0.000	0.000	0.000	0.000
236	A	241	ILE	0	0.032	0.028	47.481	-0.222	-0.222	0.000	0.000	0.000	0.000
237	A	242	TYR	0	0.002	-0.014	48.046	-0.091	-0.091	0.000	0.000	0.000	0.000
238	A	243	GLN	0	-0.060	-0.046	42.586	-0.083	-0.083	0.000	0.000	0.000	0.000
239	A	244	GLN	0	-0.031	-0.028	43.839	-0.122	-0.122	0.000	0.000	0.000	0.000
240	A	245	TYR	0	-0.021	-0.044	45.139	-0.126	-0.126	0.000	0.000	0.000	0.000
241	A	246	PHE	0	0.015	0.007	40.460	-0.062	-0.062	0.000	0.000	0.000	0.000
242	A	247	MET	0	-0.007	0.015	39.672	-0.380	-0.380	0.000	0.000	0.000	0.000
243	A	248	VAL	0	-0.014	-0.002	41.493	-0.213	-0.213	0.000	0.000	0.000	0.000
244	A	249	SER	0	-0.024	-0.035	43.889	-0.111	-0.111	0.000	0.000	0.000	0.000
245	A	250	ASN	0	0.002	0.003	39.954	-0.101	-0.101	0.000	0.000	0.000	0.000
246	A	251	ALA	0	0.003	0.008	39.514	-0.215	-0.215	0.000	0.000	0.000	0.000
247	A	252	ALA	0	-0.008	-0.010	40.519	-0.097	-0.097	0.000	0.000	0.000	0.000
248	A	253	GLN	0	-0.073	-0.043	43.074	0.126	0.126	0.000	0.000	0.000	0.000
249	A	254	LEU	0	0.023	0.023	35.212	-0.051	-0.051	0.000	0.000	0.000	0.000
250	A	255	LEU	0	-0.026	-0.010	39.354	-0.112	-0.112	0.000	0.000	0.000	0.000
251	A	256	ILE	0	-0.036	-0.019	40.311	0.169	0.169	0.000	0.000	0.000	0.000
252	A	257	ASP	-1	-0.825	-0.888	40.494	-14.335	-14.335	0.000	0.000	0.000	0.000
253	A	258	GLU	-1	-0.759	-0.849	34.457	-17.519	-17.519	0.000	0.000	0.000	0.000
254	A	259	ALA	0	-0.040	-0.010	38.530	-0.208	-0.208	0.000	0.000	0.000	0.000
255	A	260	LEU	0	-0.043	-0.022	41.110	0.175	0.175	0.000	0.000	0.000	0.000
256	A	261	GLU	-1	-0.955	-0.977	36.670	-16.510	-16.510	0.000	0.000	0.000	0.000
257	A	262	ARG	1	0.764	0.871	35.736	16.054	16.054	0.000	0.000	0.000	0.000
258	A	263	GLY	0	-0.008	-0.005	39.645	0.083	0.083	0.000	0.000	0.000	0.000
259	A	264	SER	0	-0.059	-0.031	43.281	0.246	0.246	0.000	0.000	0.000	0.000
260	A	265	ASN	0	-0.044	-0.038	44.972	0.363	0.363	0.000	0.000	0.000	0.000
261	A	266	LEU	0	0.048	0.004	46.491	0.046	0.046	0.000	0.000	0.000	0.000
262	A	267	HIS	1	0.803	0.876	49.298	11.498	11.498	0.000	0.000	0.000	0.000
263	A	268	ASP	-1	-0.825	-0.894	46.869	-13.067	-13.067	0.000	0.000	0.000	0.000
264	A	269	LEU	0	0.056	0.036	43.924	-0.245	-0.245	0.000	0.000	0.000	0.000
265	A	270	ALA	0	0.071	0.036	44.231	-0.346	-0.346	0.000	0.000	0.000	0.000
266	A	271	ASP	-1	-0.956	-0.973	43.817	-13.596	-13.596	0.000	0.000	0.000	0.000
267	A	272	TYR	0	-0.095	-0.052	40.526	-0.350	-0.350	0.000	0.000	0.000	0.000
268	A	273	ALA	0	-0.004	0.001	39.460	-0.506	-0.506	0.000	0.000	0.000	0.000
269	A	274	TYR	0	0.009	-0.004	39.938	0.235	0.235	0.000	0.000	0.000	0.000
270	A	275	VAL	0	0.004	0.005	39.671	-0.484	-0.484	0.000	0.000	0.000	0.000
271	A	276	GLN	0	0.009	0.014	38.611	0.288	0.288	0.000	0.000	0.000	0.000
272	A	277	ILE	0	-0.019	-0.005	39.825	-0.347	-0.347	0.000	0.000	0.000	0.000
273	A	278	ASN	0	-0.004	-0.022	37.130	0.120	0.120	0.000	0.000	0.000	0.000
274	A	279	ASP	-1	-0.812	-0.931	40.284	-13.756	-13.756	0.000	0.000	0.000	0.000
275	A	280	THR	0	-0.028	-0.046	43.692	-0.029	-0.029	0.000	0.000	0.000	0.000
276	A	281	HIS	0	-0.010	0.010	42.789	-0.151	-0.151	0.000	0.000	0.000	0.000
277	A	282	PRO	0	-0.015	-0.019	41.806	0.068	0.068	0.000	0.000	0.000	0.000
278	A	283	SER	0	0.040	-0.018	44.591	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	284	MET	0	-0.051	-0.028	48.004	0.254	0.254	0.000	0.000	0.000	0.000
280	A	285	VAL	0	0.017	-0.003	43.827	0.117	0.117	0.000	0.000	0.000	0.000
281	A	286	ILE	0	0.015	0.026	46.933	0.073	0.073	0.000	0.000	0.000	0.000
282	A	287	PRO	0	0.015	-0.007	49.893	0.096	0.096	0.000	0.000	0.000	0.000
283	A	288	GLU	-1	-0.687	-0.769	47.423	-12.388	-12.388	0.000	0.000	0.000	0.000
284	A	289	LEU	0	0.014	0.008	44.924	0.018	0.018	0.000	0.000	0.000	0.000
285	A	290	ILE	0	-0.019	0.000	48.983	0.116	0.116	0.000	0.000	0.000	0.000
286	A	291	ARG	1	0.817	0.884	50.103	12.187	12.187	0.000	0.000	0.000	0.000
287	A	292	LEU	0	-0.030	-0.015	46.771	0.140	0.140	0.000	0.000	0.000	0.000
288	A	293	LEU	0	-0.014	-0.010	49.071	0.043	0.043	0.000	0.000	0.000	0.000
289	A	294	ASN	0	-0.046	-0.031	52.080	0.189	0.189	0.000	0.000	0.000	0.000
290	A	295	GLU	-1	-0.843	-0.934	54.823	-11.101	-11.101	0.000	0.000	0.000	0.000
291	A	296	LYS	1	0.831	0.912	51.054	11.609	11.609	0.000	0.000	0.000	0.000
292	A	297	HIS	1	0.861	0.931	47.841	12.427	12.427	0.000	0.000	0.000	0.000
293	A	298	GLY	0	0.023	0.041	53.157	0.022	0.022	0.000	0.000	0.000	0.000
294	A	299	LEU	0	-0.029	-0.005	52.626	0.129	0.129	0.000	0.000	0.000	0.000
295	A	300	ASP	-1	-0.824	-0.915	56.499	-10.142	-10.142	0.000	0.000	0.000	0.000
296	A	301	PHE	0	0.004	0.002	57.602	-0.188	-0.188	0.000	0.000	0.000	0.000
297	A	302	TYR	0	-0.022	-0.036	57.721	-0.097	-0.097	0.000	0.000	0.000	0.000
298	A	303	GLU	-1	-0.816	-0.886	55.275	-11.237	-11.237	0.000	0.000	0.000	0.000
299	A	304	ALA	0	-0.008	0.000	53.661	-0.215	-0.215	0.000	0.000	0.000	0.000
300	A	305	VAL	0	-0.008	-0.013	53.085	-0.213	-0.213	0.000	0.000	0.000	0.000
301	A	306	ASP	-1	-0.963	-0.967	53.947	-11.409	-11.409	0.000	0.000	0.000	0.000
302	A	307	ILE	0	0.028	0.004	49.337	-0.186	-0.186	0.000	0.000	0.000	0.000
303	A	308	VAL	0	-0.016	-0.010	48.706	-0.257	-0.257	0.000	0.000	0.000	0.000
304	A	309	LYS	1	0.887	0.953	48.969	10.985	10.985	0.000	0.000	0.000	0.000
305	A	310	ASN	0	-0.017	-0.020	49.560	0.013	0.013	0.000	0.000	0.000	0.000
306	A	311	MET	0	-0.066	-0.024	43.933	-0.168	-0.168	0.000	0.000	0.000	0.000
307	A	312	ILE	0	0.001	0.009	44.436	-0.342	-0.342	0.000	0.000	0.000	0.000
308	A	313	GLY	0	0.027	0.025	44.027	0.265	0.265	0.000	0.000	0.000	0.000
309	A	314	TYR	0	0.007	-0.007	43.739	-0.125	-0.125	0.000	0.000	0.000	0.000
310	A	315	THR	0	0.008	0.010	40.490	0.124	0.124	0.000	0.000	0.000	0.000
311	A	316	ASN	0	0.037	0.031	43.519	-0.056	-0.056	0.000	0.000	0.000	0.000
312	A	317	HIS	0	-0.013	-0.017	39.382	-0.107	-0.107	0.000	0.000	0.000	0.000
313	A	318	THR	0	-0.027	0.000	44.429	0.007	0.007	0.000	0.000	0.000	0.000
314	A	319	ILE	0	-0.027	-0.009	47.920	0.084	0.084	0.000	0.000	0.000	0.000
315	A	320	LEU	0	0.010	0.002	50.196	0.125	0.125	0.000	0.000	0.000	0.000
316	A	321	ALA	0	0.033	-0.006	53.106	-0.139	-0.139	0.000	0.000	0.000	0.000
317	A	322	GLU	-1	-0.972	-0.987	55.075	-10.845	-10.845	0.000	0.000	0.000	0.000
318	A	323	ALA	0	-0.021	-0.016	51.709	0.009	0.009	0.000	0.000	0.000	0.000
319	A	324	LEU	0	-0.012	0.014	49.990	-0.236	-0.236	0.000	0.000	0.000	0.000
320	A	325	GLU	-1	-0.786	-0.857	48.353	-12.700	-12.700	0.000	0.000	0.000	0.000
321	A	326	LYS	1	0.834	0.922	51.840	11.182	11.182	0.000	0.000	0.000	0.000
322	A	327	TRP	0	0.028	0.004	49.830	0.082	0.082	0.000	0.000	0.000	0.000
323	A	328	PRO	0	0.014	0.010	55.868	0.145	0.145	0.000	0.000	0.000	0.000
324	A	329	LEU	0	0.044	0.015	58.705	-0.154	-0.154	0.000	0.000	0.000	0.000
325	A	330	GLU	-1	-0.921	-0.953	60.691	-10.019	-10.019	0.000	0.000	0.000	0.000
326	A	331	TYR	0	0.025	-0.005	56.263	0.025	0.025	0.000	0.000	0.000	0.000
327	A	332	LEU	0	0.018	0.013	54.075	-0.168	-0.168	0.000	0.000	0.000	0.000
328	A	333	ASN	0	-0.023	-0.023	56.962	-0.110	-0.110	0.000	0.000	0.000	0.000
329	A	334	GLU	-1	-0.836	-0.911	57.968	-10.424	-10.424	0.000	0.000	0.000	0.000
330	A	335	VAL	0	-0.022	0.003	52.124	-0.080	-0.080	0.000	0.000	0.000	0.000
331	A	336	VAL	0	-0.016	-0.023	51.738	-0.152	-0.152	0.000	0.000	0.000	0.000
332	A	337	PRO	0	0.074	0.045	55.112	0.035	0.035	0.000	0.000	0.000	0.000
333	A	338	HIS	0	-0.029	-0.016	52.569	0.350	0.350	0.000	0.000	0.000	0.000
334	A	339	LEU	0	0.015	0.001	51.548	0.053	0.053	0.000	0.000	0.000	0.000
335	A	340	VAL	0	-0.004	0.012	55.621	0.006	0.006	0.000	0.000	0.000	0.000
336	A	341	THR	0	0.003	0.001	58.463	0.150	0.150	0.000	0.000	0.000	0.000
337	A	342	ILE	0	-0.053	-0.019	55.408	0.124	0.124	0.000	0.000	0.000	0.000
338	A	343	ILE	0	0.039	0.015	54.122	0.038	0.038	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.848	-0.943	57.909	-9.792	-9.792	0.000	0.000	0.000	0.000
340	A	345	HIS	0	-0.138	-0.046	60.402	0.346	0.346	0.000	0.000	0.000	0.000
341	A	346	LEU	0	0.022	0.000	54.924	0.095	0.095	0.000	0.000	0.000	0.000
342	A	347	ASP	-1	-0.784	-0.865	59.361	-9.866	-9.866	0.000	0.000	0.000	0.000
343	A	348	ARG	1	0.958	0.976	61.772	9.837	9.837	0.000	0.000	0.000	0.000
344	A	349	ILE	0	-0.028	0.012	59.866	0.149	0.149	0.000	0.000	0.000	0.000
345	A	350	VAL	0	0.004	0.006	59.105	0.104	0.104	0.000	0.000	0.000	0.000
346	A	351	ARG	1	0.847	0.902	62.285	9.765	9.765	0.000	0.000	0.000	0.000
347	A	352	SER	0	-0.072	-0.050	65.791	0.238	0.238	0.000	0.000	0.000	0.000
348	A	353	GLN	0	-0.073	-0.024	61.842	0.127	0.127	0.000	0.000	0.000	0.000
349	A	354	TYR	0	-0.005	-0.017	59.660	0.165	0.165	0.000	0.000	0.000	0.000
350	A	355	LYS	1	0.833	0.900	65.463	9.175	9.175	0.000	0.000	0.000	0.000
351	A	356	ASP	-1	-0.834	-0.906	64.266	-9.620	-9.620	0.000	0.000	0.000	0.000
352	A	357	ASP	-1	-0.909	-0.965	65.398	-9.530	-9.530	0.000	0.000	0.000	0.000
353	A	358	ALA	0	0.000	0.000	62.331	-0.126	-0.126	0.000	0.000	0.000	0.000
354	A	359	VAL	0	-0.025	-0.012	60.015	-0.191	-0.191	0.000	0.000	0.000	0.000
355	A	360	GLN	0	-0.038	-0.008	59.976	-0.201	-0.201	0.000	0.000	0.000	0.000
356	A	361	ILE	0	-0.012	0.005	57.168	-0.152	-0.152	0.000	0.000	0.000	0.000
357	A	362	ILE	0	0.008	0.011	59.177	-0.155	-0.155	0.000	0.000	0.000	0.000
358	A	363	ASP	-1	-0.777	-0.871	61.821	-9.931	-9.931	0.000	0.000	0.000	0.000
359	A	364	ARG	1	0.908	0.939	63.830	9.019	9.019	0.000	0.000	0.000	0.000
360	A	365	ASP	-1	-0.926	-0.952	64.824	-9.300	-9.300	0.000	0.000	0.000	0.000
361	A	366	ASP	-1	-0.877	-0.935	63.940	-9.654	-9.654	0.000	0.000	0.000	0.000
362	A	367	ARG	1	0.850	0.922	59.507	9.940	9.940	0.000	0.000	0.000	0.000
363	A	368	VAL	0	0.024	0.009	56.003	0.070	0.070	0.000	0.000	0.000	0.000
364	A	369	HIS	0	-0.048	-0.048	55.954	-0.328	-0.328	0.000	0.000	0.000	0.000
365	A	370	MET	0	-0.010	0.002	50.937	0.093	0.093	0.000	0.000	0.000	0.000
366	A	371	ALA	0	0.105	0.042	50.949	-0.013	-0.013	0.000	0.000	0.000	0.000
367	A	372	HIS	1	0.829	0.913	51.894	10.858	10.858	0.000	0.000	0.000	0.000
368	A	373	MET	0	-0.012	0.008	51.475	0.158	0.158	0.000	0.000	0.000	0.000
369	A	374	ASP	-1	-0.768	-0.867	49.062	-12.630	-12.630	0.000	0.000	0.000	0.000
370	A	375	ILE	0	-0.012	0.023	50.920	-0.093	-0.093	0.000	0.000	0.000	0.000
371	A	376	HIS	0	-0.010	0.012	52.666	0.008	0.008	0.000	0.000	0.000	0.000
372	A	377	PHE	0	-0.081	-0.054	52.679	0.065	0.065	0.000	0.000	0.000	0.000
373	A	378	SER	0	0.008	-0.011	48.106	-0.221	-0.221	0.000	0.000	0.000	0.000
374	A	379	THR	0	0.033	0.031	46.828	0.178	0.178	0.000	0.000	0.000	0.000
375	A	380	SER	0	-0.037	-0.016	44.688	0.056	0.056	0.000	0.000	0.000	0.000
376	A	381	VAL	0	0.036	0.028	47.150	-0.100	-0.100	0.000	0.000	0.000	0.000
377	A	382	ASN	0	-0.036	-0.009	42.374	-0.209	-0.209	0.000	0.000	0.000	0.000
378	A	383	GLY	0	0.056	0.034	45.401	0.013	0.013	0.000	0.000	0.000	0.000
379	A	384	VAL	0	0.021	0.002	40.301	-0.200	-0.200	0.000	0.000	0.000	0.000
380	A	385	ALA	0	0.038	0.012	41.383	-0.421	-0.421	0.000	0.000	0.000	0.000
381	A	386	ALA	0	0.019	0.024	43.819	0.292	0.292	0.000	0.000	0.000	0.000
382	A	387	LEU	0	0.084	0.032	46.599	0.233	0.233	0.000	0.000	0.000	0.000
383	A	388	HIS	0	-0.022	-0.008	45.890	0.063	0.063	0.000	0.000	0.000	0.000
384	A	389	THR	0	0.008	-0.015	46.299	0.193	0.193	0.000	0.000	0.000	0.000
385	A	390	ASP	-1	-0.853	-0.927	48.913	-11.945	-11.945	0.000	0.000	0.000	0.000
386	A	391	ILE	0	-0.017	0.004	51.265	0.269	0.269	0.000	0.000	0.000	0.000
387	A	392	LEU	0	-0.032	-0.006	48.640	0.252	0.252	0.000	0.000	0.000	0.000
388	A	393	LYS	1	0.864	0.933	51.202	12.207	12.207	0.000	0.000	0.000	0.000
389	A	394	ASN	0	-0.021	-0.019	54.740	0.309	0.309	0.000	0.000	0.000	0.000
390	A	395	SER	0	-0.041	-0.038	56.350	0.205	0.205	0.000	0.000	0.000	0.000
391	A	396	GLU	-1	-0.860	-0.910	54.537	-10.975	-10.975	0.000	0.000	0.000	0.000
392	A	397	LEU	0	0.003	-0.010	51.846	0.051	0.051	0.000	0.000	0.000	0.000
393	A	398	LYS	1	0.808	0.908	55.904	10.228	10.228	0.000	0.000	0.000	0.000
394	A	399	PRO	0	-0.004	-0.009	58.651	0.038	0.038	0.000	0.000	0.000	0.000
395	A	400	PHE	0	0.040	0.005	55.999	0.061	0.061	0.000	0.000	0.000	0.000
396	A	401	TYR	0	-0.004	0.007	54.451	-0.110	-0.110	0.000	0.000	0.000	0.000
397	A	402	ASP	-1	-0.830	-0.908	57.086	-10.168	-10.168	0.000	0.000	0.000	0.000
398	A	403	ILE	0	-0.110	-0.048	58.919	0.174	0.174	0.000	0.000	0.000	0.000
399	A	404	TYR	0	-0.046	-0.034	54.957	0.011	0.011	0.000	0.000	0.000	0.000
400	A	405	PRO	0	0.017	0.014	54.941	-0.226	-0.226	0.000	0.000	0.000	0.000
401	A	406	GLU	-1	-0.913	-0.976	53.097	-11.561	-11.561	0.000	0.000	0.000	0.000
402	A	407	LYS	1	0.821	0.931	50.489	11.435	11.435	0.000	0.000	0.000	0.000
403	A	408	PHE	0	0.009	0.010	49.201	-0.325	-0.325	0.000	0.000	0.000	0.000
404	A	409	ASN	0	-0.037	-0.012	44.721	-0.291	-0.291	0.000	0.000	0.000	0.000
405	A	410	ASN	0	0.040	-0.007	42.908	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	411	LYS	1	0.751	0.865	39.746	14.374	14.374	0.000	0.000	0.000	0.000
407	A	412	THR	0	0.035	0.043	38.832	-0.055	-0.055	0.000	0.000	0.000	0.000
408	A	413	ASN	0	0.062	0.027	36.581	-0.548	-0.548	0.000	0.000	0.000	0.000
409	A	414	GLY	0	0.043	0.011	33.255	0.070	0.070	0.000	0.000	0.000	0.000
410	A	415	ILE	0	-0.061	-0.043	29.440	0.052	0.052	0.000	0.000	0.000	0.000
411	A	416	THR	0	0.036	-0.033	24.316	-0.375	-0.375	0.000	0.000	0.000	0.000
412	A	417	PHE	0	0.045	0.005	24.551	-0.487	-0.487	0.000	0.000	0.000	0.000
413	A	418	ARG	1	0.802	0.875	19.740	24.021	24.021	0.000	0.000	0.000	0.000
414	A	419	ARG	1	0.802	0.898	20.442	24.437	24.437	0.000	0.000	0.000	0.000
415	A	420	TRP	0	0.054	-0.036	22.585	-0.301	-0.301	0.000	0.000	0.000	0.000
416	A	421	LEU	0	0.035	0.034	22.685	0.754	0.754	0.000	0.000	0.000	0.000
417	A	422	GLU	-1	-0.781	-0.865	18.182	-30.481	-30.481	0.000	0.000	0.000	0.000
418	A	423	PHE	0	-0.070	-0.019	16.983	-2.011	-2.011	0.000	0.000	0.000	0.000
419	A	424	ALA	0	-0.011	-0.007	18.848	-0.681	-0.681	0.000	0.000	0.000	0.000
420	A	425	ASN	0	0.003	-0.005	21.729	-0.448	-0.448	0.000	0.000	0.000	0.000
421	A	426	GLN	0	0.049	0.032	15.334	-2.290	-2.290	0.000	0.000	0.000	0.000
422	A	427	ASP	-1	-0.849	-0.913	18.999	-30.909	-30.909	0.000	0.000	0.000	0.000
423	A	428	LEU	0	0.002	0.006	20.946	0.291	0.291	0.000	0.000	0.000	0.000
424	A	429	ALA	0	0.005	0.002	19.567	0.323	0.323	0.000	0.000	0.000	0.000
425	A	430	ALA	0	-0.055	-0.025	18.043	-0.336	-0.336	0.000	0.000	0.000	0.000
426	A	431	TYR	0	0.043	0.012	19.705	0.958	0.958	0.000	0.000	0.000	0.000
427	A	432	ILE	0	0.015	-0.001	23.316	0.937	0.937	0.000	0.000	0.000	0.000
428	A	433	LYS	1	0.851	0.919	17.598	32.559	32.559	0.000	0.000	0.000	0.000
429	A	434	GLU	-1	-0.988	-0.989	21.998	-27.617	-27.617	0.000	0.000	0.000	0.000
430	A	435	LEU	0	-0.048	-0.012	23.307	0.736	0.736	0.000	0.000	0.000	0.000
431	A	436	ILE	0	-0.066	-0.032	26.277	0.870	0.870	0.000	0.000	0.000	0.000
432	A	437	GLY	0	-0.028	0.000	23.757	0.426	0.426	0.000	0.000	0.000	0.000
433	A	438	GLU	-1	-0.966	-1.011	18.312	-32.000	-32.000	0.000	0.000	0.000	0.000
434	A	439	GLY	0	0.073	0.049	22.670	-0.198	-0.198	0.000	0.000	0.000	0.000
435	A	440	TYR	0	-0.061	-0.059	21.833	0.152	0.152	0.000	0.000	0.000	0.000
436	A	441	LEU	0	-0.080	-0.041	19.547	-0.067	-0.067	0.000	0.000	0.000	0.000
437	A	442	GLU	-1	-0.990	-0.986	23.727	-22.874	-22.874	0.000	0.000	0.000	0.000
438	A	443	ASP	-1	-0.850	-0.896	26.115	-18.242	-18.242	0.000	0.000	0.000	0.000
439	A	444	ALA	0	0.010	0.003	28.478	-0.077	-0.077	0.000	0.000	0.000	0.000
440	A	445	THR	0	-0.077	-0.063	29.386	0.253	0.253	0.000	0.000	0.000	0.000
441	A	446	GLU	-1	-0.776	-0.883	28.689	-20.731	-20.731	0.000	0.000	0.000	0.000
442	A	447	LEU	0	-0.011	-0.005	27.151	-0.188	-0.188	0.000	0.000	0.000	0.000
443	A	448	GLU	-1	-0.818	-0.901	30.736	-16.323	-16.323	0.000	0.000	0.000	0.000
444	A	449	LYS	1	0.779	0.874	29.392	21.096	21.096	0.000	0.000	0.000	0.000
445	A	450	LEU	0	0.004	-0.005	28.496	0.075	0.075	0.000	0.000	0.000	0.000
446	A	451	LEU	0	-0.023	-0.012	32.560	0.246	0.246	0.000	0.000	0.000	0.000
447	A	452	ALA	0	-0.046	-0.013	34.833	0.447	0.447	0.000	0.000	0.000	0.000
448	A	453	PHE	0	0.012	0.004	31.049	0.186	0.186	0.000	0.000	0.000	0.000
449	A	454	ALA	0	0.010	0.017	35.288	-0.045	-0.045	0.000	0.000	0.000	0.000
450	A	455	ASP	-1	-0.877	-0.942	37.757	-15.152	-15.152	0.000	0.000	0.000	0.000
451	A	456	ASP	-1	-0.865	-0.922	33.611	-18.632	-18.632	0.000	0.000	0.000	0.000
452	A	457	LYS	1	0.991	0.984	35.243	15.455	15.455	0.000	0.000	0.000	0.000
453	A	458	THR	0	-0.030	-0.026	30.160	-0.218	-0.218	0.000	0.000	0.000	0.000
454	A	459	VAL	0	0.014	0.015	30.565	-0.654	-0.654	0.000	0.000	0.000	0.000
455	A	460	HIS	0	-0.059	-0.042	31.629	-0.191	-0.191	0.000	0.000	0.000	0.000
456	A	461	GLU	-1	-0.967	-0.971	31.013	-19.845	-19.845	0.000	0.000	0.000	0.000
457	A	462	GLN	0	0.000	-0.007	26.166	-1.198	-1.198	0.000	0.000	0.000	0.000
458	A	463	LEU	0	0.010	0.011	28.338	-0.639	-0.639	0.000	0.000	0.000	0.000
459	A	464	ALA	0	0.042	0.028	29.956	-0.242	-0.242	0.000	0.000	0.000	0.000
460	A	465	LYS	1	0.909	0.958	23.416	25.458	25.458	0.000	0.000	0.000	0.000
461	A	466	ILE	0	-0.011	-0.004	24.045	-0.643	-0.643	0.000	0.000	0.000	0.000
462	A	467	LYS	1	0.817	0.916	26.490	20.002	20.002	0.000	0.000	0.000	0.000
463	A	468	PHE	0	0.005	-0.004	28.215	-0.169	-0.169	0.000	0.000	0.000	0.000
464	A	469	ASN	0	-0.044	-0.041	22.773	0.531	0.531	0.000	0.000	0.000	0.000
465	A	470	ASN	0	-0.021	-0.019	24.065	-1.463	-1.463	0.000	0.000	0.000	0.000
466	A	471	LYS	1	0.821	0.903	25.935	18.871	18.871	0.000	0.000	0.000	0.000
467	A	472	LEU	0	-0.005	-0.002	25.537	0.043	0.043	0.000	0.000	0.000	0.000
468	A	473	ALA	0	-0.072	-0.040	22.829	-0.511	-0.511	0.000	0.000	0.000	0.000
469	A	474	LEU	0	0.011	0.008	24.398	-0.173	-0.173	0.000	0.000	0.000	0.000
470	A	475	LYS	1	0.814	0.907	27.386	20.357	20.357	0.000	0.000	0.000	0.000
471	A	476	ARG	1	0.892	0.946	20.405	28.693	28.693	0.000	0.000	0.000	0.000
472	A	477	TYR	0	0.033	0.019	24.472	0.591	0.591	0.000	0.000	0.000	0.000
473	A	478	LEU	0	0.033	0.000	26.154	0.383	0.383	0.000	0.000	0.000	0.000
474	A	479	LYS	1	0.949	0.985	28.740	21.814	21.814	0.000	0.000	0.000	0.000
475	A	480	GLU	-1	-0.989	-0.985	24.293	-24.211	-24.211	0.000	0.000	0.000	0.000
476	A	481	ASN	0	-0.064	-0.046	24.434	0.532	0.532	0.000	0.000	0.000	0.000
477	A	482	LYS	1	0.805	0.899	28.630	20.266	20.266	0.000	0.000	0.000	0.000
478	A	483	GLY	0	0.033	0.040	31.903	0.616	0.616	0.000	0.000	0.000	0.000
479	A	484	ILE	0	-0.041	-0.017	33.064	0.546	0.546	0.000	0.000	0.000	0.000
480	A	485	ASN	0	-0.061	-0.040	32.940	-1.079	-1.079	0.000	0.000	0.000	0.000
481	A	486	LEU	0	0.035	0.019	30.950	0.474	0.474	0.000	0.000	0.000	0.000
482	A	487	ASP	-1	-0.802	-0.899	33.466	-17.681	-17.681	0.000	0.000	0.000	0.000
483	A	488	GLU	-1	-0.796	-0.881	30.791	-19.852	-19.852	0.000	0.000	0.000	0.000
484	A	489	ASN	0	-0.077	-0.033	33.058	-0.246	-0.246	0.000	0.000	0.000	0.000
485	A	490	SER	0	-0.028	-0.005	35.935	0.638	0.638	0.000	0.000	0.000	0.000
486	A	491	ILE	0	0.005	0.012	36.371	-0.512	-0.512	0.000	0.000	0.000	0.000
487	A	492	ILE	0	-0.021	-0.008	32.622	0.268	0.268	0.000	0.000	0.000	0.000
488	A	493	ASP	-1	-0.772	-0.881	36.617	-15.270	-15.270	0.000	0.000	0.000	0.000
489	A	494	THR	0	0.022	-0.012	34.210	0.151	0.151	0.000	0.000	0.000	0.000
490	A	495	GLN	0	0.009	0.017	37.428	0.097	0.097	0.000	0.000	0.000	0.000
491	A	496	ILE	0	-0.038	-0.013	33.041	0.031	0.031	0.000	0.000	0.000	0.000
492	A	497	LYS	1	0.904	0.950	37.099	15.634	15.634	0.000	0.000	0.000	0.000
493	A	498	ARG	1	0.925	0.976	39.337	14.197	14.197	0.000	0.000	0.000	0.000
494	A	499	PHE	0	0.024	0.006	41.179	0.232	0.232	0.000	0.000	0.000	0.000
495	A	500	HIS	0	0.008	-0.008	44.465	0.049	0.049	0.000	0.000	0.000	0.000
496	A	501	GLU	-1	-0.786	-0.845	47.588	-11.798	-11.798	0.000	0.000	0.000	0.000
497	A	502	TYR	0	0.031	0.009	46.142	-0.068	-0.068	0.000	0.000	0.000	0.000
498	A	503	LYS	1	0.770	0.876	42.395	14.175	14.175	0.000	0.000	0.000	0.000
499	A	504	ARG	1	0.784	0.887	45.764	12.156	12.156	0.000	0.000	0.000	0.000
500	A	505	GLN	0	0.036	0.015	42.346	0.295	0.295	0.000	0.000	0.000	0.000
501	A	506	GLN	0	0.017	-0.018	46.199	-0.296	-0.296	0.000	0.000	0.000	0.000
502	A	507	MET	0	-0.036	-0.006	49.209	0.143	0.143	0.000	0.000	0.000	0.000
503	A	508	ASN	0	0.053	0.024	42.976	0.257	0.257	0.000	0.000	0.000	0.000
504	A	509	ALA	0	-0.011	-0.002	47.341	-0.014	-0.014	0.000	0.000	0.000	0.000
505	A	510	LEU	0	-0.010	-0.008	48.679	0.149	0.149	0.000	0.000	0.000	0.000
506	A	511	TYR	0	-0.002	-0.017	46.204	0.085	0.085	0.000	0.000	0.000	0.000
507	A	512	VAL	0	-0.004	0.001	45.727	0.024	0.024	0.000	0.000	0.000	0.000
508	A	513	ILE	0	-0.031	0.001	48.673	0.074	0.074	0.000	0.000	0.000	0.000
509	A	514	TYR	0	0.012	0.003	51.666	0.252	0.252	0.000	0.000	0.000	0.000
510	A	515	LYS	1	0.847	0.906	47.627	13.224	13.224	0.000	0.000	0.000	0.000
511	A	516	TYR	0	0.002	0.001	50.805	-0.033	-0.033	0.000	0.000	0.000	0.000
512	A	517	LEU	0	-0.022	-0.016	51.876	0.131	0.131	0.000	0.000	0.000	0.000
513	A	518	GLU	-1	-0.869	-0.935	53.335	-11.208	-11.208	0.000	0.000	0.000	0.000
514	A	519	ILE	0	-0.015	-0.006	48.572	0.058	0.058	0.000	0.000	0.000	0.000
515	A	520	LYS	1	0.744	0.853	53.066	12.028	12.028	0.000	0.000	0.000	0.000
516	A	521	LYS	1	0.792	0.899	55.902	11.135	11.135	0.000	0.000	0.000	0.000
517	A	522	GLY	0	-0.011	0.009	55.514	0.176	0.176	0.000	0.000	0.000	0.000
518	A	523	ASN	0	-0.108	-0.062	55.124	-0.014	-0.014	0.000	0.000	0.000	0.000
519	A	524	LEU	0	-0.025	-0.008	50.131	-0.193	-0.193	0.000	0.000	0.000	0.000
520	A	525	PRO	0	-0.034	-0.015	46.631	0.086	0.086	0.000	0.000	0.000	0.000
521	A	526	LYS	1	0.934	0.971	45.902	12.993	12.993	0.000	0.000	0.000	0.000
522	A	527	ARG	1	0.867	0.919	38.814	15.701	15.701	0.000	0.000	0.000	0.000
523	A	528	LYS	1	0.816	0.919	39.246	16.378	16.378	0.000	0.000	0.000	0.000
524	A	529	ILE	0	-0.014	-0.001	40.955	-0.324	-0.324	0.000	0.000	0.000	0.000
525	A	530	THR	0	-0.012	-0.035	36.906	0.227	0.227	0.000	0.000	0.000	0.000
526	A	531	VAL	0	0.010	0.019	38.754	-0.275	-0.275	0.000	0.000	0.000	0.000
527	A	532	ILE	0	-0.030	-0.017	34.538	-0.079	-0.079	0.000	0.000	0.000	0.000
528	A	533	PHE	0	0.031	0.011	38.269	-0.016	-0.016	0.000	0.000	0.000	0.000
529	A	534	GLY	0	0.021	-0.006	36.326	-0.415	-0.415	0.000	0.000	0.000	0.000
530	A	535	GLY	0	0.005	-0.002	37.385	0.008	0.008	0.000	0.000	0.000	0.000
531	A	536	LYS	1	0.894	0.973	35.531	17.158	17.158	0.000	0.000	0.000	0.000
532	A	537	ALA	0	0.040	0.021	40.629	0.147	0.147	0.000	0.000	0.000	0.000
533	A	538	ALA	0	0.039	0.014	44.265	-0.144	-0.144	0.000	0.000	0.000	0.000
534	A	539	PRO	0	0.055	0.022	44.945	0.262	0.262	0.000	0.000	0.000	0.000
535	A	540	ALA	0	0.068	0.054	47.725	0.190	0.190	0.000	0.000	0.000	0.000
536	A	541	TYR	0	-0.086	-0.083	48.687	0.175	0.175	0.000	0.000	0.000	0.000
537	A	542	THR	0	-0.009	-0.013	50.511	-0.162	-0.162	0.000	0.000	0.000	0.000
538	A	543	ILE	0	0.052	0.032	52.230	-0.134	-0.134	0.000	0.000	0.000	0.000
539	A	544	ALA	0	0.005	0.006	47.605	-0.113	-0.113	0.000	0.000	0.000	0.000
540	A	545	GLN	0	-0.002	-0.012	47.145	-0.502	-0.502	0.000	0.000	0.000	0.000
541	A	546	ASP	-1	-0.748	-0.847	48.965	-11.820	-11.820	0.000	0.000	0.000	0.000
542	A	547	ILE	0	-0.035	-0.010	47.478	-0.014	-0.014	0.000	0.000	0.000	0.000
543	A	548	ILE	0	-0.015	-0.002	43.546	-0.129	-0.129	0.000	0.000	0.000	0.000
544	A	549	HIS	0	-0.002	0.000	46.504	0.139	0.139	0.000	0.000	0.000	0.000
545	A	550	LEU	0	0.013	0.016	48.936	-0.009	-0.009	0.000	0.000	0.000	0.000
546	A	551	ILE	0	-0.011	-0.008	43.658	-0.031	-0.031	0.000	0.000	0.000	0.000
547	A	552	LEU	0	-0.034	0.006	42.306	-0.184	-0.184	0.000	0.000	0.000	0.000
548	A	553	CYS	0	0.005	0.016	45.740	-0.029	-0.029	0.000	0.000	0.000	0.000
549	A	554	LEU	0	-0.020	-0.008	47.672	0.081	0.081	0.000	0.000	0.000	0.000
550	A	555	SER	0	-0.069	-0.042	42.786	-0.156	-0.156	0.000	0.000	0.000	0.000
551	A	556	GLU	-1	-0.886	-0.948	44.852	-13.532	-13.532	0.000	0.000	0.000	0.000
552	A	557	LEU	0	0.010	0.004	46.575	0.037	0.037	0.000	0.000	0.000	0.000
553	A	558	ILE	0	-0.036	-0.027	45.370	0.046	0.046	0.000	0.000	0.000	0.000
554	A	559	ASN	0	-0.042	-0.030	41.908	-0.080	-0.080	0.000	0.000	0.000	0.000
555	A	560	ASN	0	-0.046	-0.026	44.251	-0.358	-0.358	0.000	0.000	0.000	0.000
556	A	561	ASP	-1	-0.750	-0.842	46.944	-12.179	-12.179	0.000	0.000	0.000	0.000
557	A	562	PRO	0	-0.038	-0.013	47.858	-0.287	-0.287	0.000	0.000	0.000	0.000
558	A	563	ASP	-1	-0.875	-0.933	48.724	-12.186	-12.186	0.000	0.000	0.000	0.000
559	A	564	VAL	0	-0.026	-0.026	47.876	0.000	0.000	0.000	0.000	0.000	0.000
560	A	565	SER	0	0.031	0.010	43.947	-0.327	-0.327	0.000	0.000	0.000	0.000
561	A	566	PRO	0	-0.055	-0.037	43.318	-0.469	-0.469	0.000	0.000	0.000	0.000
562	A	567	TYR	0	-0.028	-0.018	43.640	-0.270	-0.270	0.000	0.000	0.000	0.000
563	A	568	LEU	0	0.009	0.001	44.052	-0.112	-0.112	0.000	0.000	0.000	0.000
564	A	569	ASN	0	-0.042	-0.012	40.155	-0.377	-0.377	0.000	0.000	0.000	0.000
565	A	570	VAL	0	0.022	0.006	41.738	-0.013	-0.013	0.000	0.000	0.000	0.000
566	A	571	PHE	0	0.033	0.013	37.565	-0.060	-0.060	0.000	0.000	0.000	0.000
567	A	572	LEU	0	0.011	0.009	39.077	0.080	0.080	0.000	0.000	0.000	0.000
568	A	573	VAL	0	-0.006	-0.007	32.664	-0.080	-0.080	0.000	0.000	0.000	0.000
569	A	574	GLU	-1	-0.858	-0.920	35.794	-16.775	-16.775	0.000	0.000	0.000	0.000
570	A	575	ASN	0	-0.012	-0.003	32.913	-0.216	-0.216	0.000	0.000	0.000	0.000
571	A	576	TYR	0	0.028	0.008	32.870	-0.548	-0.548	0.000	0.000	0.000	0.000
572	A	577	ASN	0	-0.011	-0.009	28.727	0.415	0.415	0.000	0.000	0.000	0.000
573	A	578	VAL	0	-0.014	-0.002	26.164	0.061	0.061	0.000	0.000	0.000	0.000
574	A	579	THR	0	-0.030	-0.042	23.757	-0.175	-0.175	0.000	0.000	0.000	0.000
575	A	580	VAL	0	-0.021	-0.004	26.318	-0.368	-0.368	0.000	0.000	0.000	0.000
576	A	581	ALA	0	-0.021	-0.014	29.164	0.088	0.088	0.000	0.000	0.000	0.000
577	A	582	GLU	-1	-0.815	-0.923	23.354	-25.639	-25.639	0.000	0.000	0.000	0.000
578	A	583	LYS	1	0.924	0.977	20.699	27.461	27.461	0.000	0.000	0.000	0.000
579	A	584	LEU	0	0.032	0.012	26.319	0.115	0.115	0.000	0.000	0.000	0.000
580	A	585	ILE	0	-0.046	-0.002	28.675	0.338	0.338	0.000	0.000	0.000	0.000
581	A	586	PRO	0	0.015	0.012	24.851	0.516	0.516	0.000	0.000	0.000	0.000
582	A	587	ALA	0	-0.001	-0.001	27.515	0.103	0.103	0.000	0.000	0.000	0.000
583	A	588	THR	0	-0.026	-0.002	29.532	0.649	0.649	0.000	0.000	0.000	0.000
584	A	589	ASP	-1	-0.777	-0.848	33.049	-18.550	-18.550	0.000	0.000	0.000	0.000
585	A	590	ILE	0	0.025	0.005	35.665	0.142	0.142	0.000	0.000	0.000	0.000
586	A	591	SER	0	-0.006	0.009	36.366	-0.200	-0.200	0.000	0.000	0.000	0.000
587	A	592	GLU	-1	-0.701	-0.833	38.094	-14.053	-14.053	0.000	0.000	0.000	0.000
588	A	593	GLN	0	-0.085	-0.059	37.758	-0.005	-0.005	0.000	0.000	0.000	0.000
589	A	594	ILE	0	0.033	0.016	42.411	0.274	0.274	0.000	0.000	0.000	0.000
590	A	595	SER	0	-0.049	-0.042	44.749	0.270	0.270	0.000	0.000	0.000	0.000
591	A	596	LEU	0	-0.020	0.000	47.165	0.087	0.087	0.000	0.000	0.000	0.000
592	A	597	ALA	0	0.057	0.027	49.985	-0.123	-0.123	0.000	0.000	0.000	0.000
593	A	598	SER	0	-0.002	0.010	51.271	0.060	0.060	0.000	0.000	0.000	0.000
594	A	599	LYS	1	0.842	0.932	49.247	11.915	11.915	0.000	0.000	0.000	0.000
595	A	600	GLU	-1	-0.820	-0.877	44.087	-14.477	-14.477	0.000	0.000	0.000	0.000
596	A	601	ALA	0	0.053	0.035	44.292	0.073	0.073	0.000	0.000	0.000	0.000
597	A	602	SER	0	0.053	0.013	40.001	-0.265	-0.265	0.000	0.000	0.000	0.000
598	A	603	GLY	0	0.001	-0.009	39.135	0.201	0.201	0.000	0.000	0.000	0.000
599	A	604	THR	0	0.033	0.000	33.603	-0.178	-0.178	0.000	0.000	0.000	0.000
600	A	605	GLY	0	-0.040	-0.024	33.744	-0.515	-0.515	0.000	0.000	0.000	0.000
601	A	606	ASN	0	0.049	0.013	34.277	-0.607	-0.607	0.000	0.000	0.000	0.000
602	A	607	MET	0	0.026	0.047	33.885	-0.063	-0.063	0.000	0.000	0.000	0.000
603	A	608	LYS	1	0.866	0.961	29.715	19.372	19.372	0.000	0.000	0.000	0.000
604	A	609	PHE	0	0.014	-0.006	30.555	-0.604	-0.604	0.000	0.000	0.000	0.000
605	A	610	MET	0	-0.023	0.031	32.726	-0.262	-0.262	0.000	0.000	0.000	0.000
606	A	611	LEU	0	0.015	0.001	26.951	-0.116	-0.116	0.000	0.000	0.000	0.000
607	A	612	ASN	0	-0.047	-0.032	26.677	-1.351	-1.351	0.000	0.000	0.000	0.000
608	A	613	GLY	0	0.030	0.012	29.302	-0.205	-0.205	0.000	0.000	0.000	0.000
609	A	614	ALA	0	-0.068	-0.024	32.187	0.002	0.002	0.000	0.000	0.000	0.000
610	A	615	LEU	0	-0.007	0.008	34.637	0.202	0.202	0.000	0.000	0.000	0.000
611	A	616	THR	0	0.005	-0.008	38.315	-0.065	-0.065	0.000	0.000	0.000	0.000
612	A	617	LEU	0	0.023	0.016	40.340	0.316	0.316	0.000	0.000	0.000	0.000
613	A	618	GLY	0	-0.020	-0.027	43.420	-0.196	-0.196	0.000	0.000	0.000	0.000
614	A	619	THR	0	0.006	0.012	45.529	0.107	0.107	0.000	0.000	0.000	0.000
615	A	620	MET	0	0.016	0.014	46.788	-0.387	-0.387	0.000	0.000	0.000	0.000
616	A	621	ASP	-1	-0.750	-0.881	47.054	-12.692	-12.692	0.000	0.000	0.000	0.000
617	A	622	GLY	0	0.006	0.008	44.332	-0.350	-0.350	0.000	0.000	0.000	0.000
618	A	623	ALA	0	-0.038	-0.023	39.529	0.018	0.018	0.000	0.000	0.000	0.000
619	A	624	ASN	0	-0.070	-0.035	41.365	-0.668	-0.668	0.000	0.000	0.000	0.000
620	A	625	VAL	0	-0.001	0.008	43.117	0.082	0.082	0.000	0.000	0.000	0.000
621	A	626	GLU	-1	-0.827	-0.931	41.151	-14.677	-14.677	0.000	0.000	0.000	0.000
622	A	627	ILE	0	-0.045	-0.034	37.918	-0.201	-0.201	0.000	0.000	0.000	0.000
623	A	628	ALA	0	-0.019	-0.026	40.840	-0.092	-0.092	0.000	0.000	0.000	0.000
624	A	629	GLU	-1	-0.999	-0.971	44.175	-13.360	-13.360	0.000	0.000	0.000	0.000
625	A	630	LEU	0	-0.046	-0.018	38.223	-0.048	-0.048	0.000	0.000	0.000	0.000
626	A	631	VAL	0	-0.071	-0.029	39.108	-0.287	-0.287	0.000	0.000	0.000	0.000
627	A	632	GLY	0	0.047	0.027	41.920	0.350	0.350	0.000	0.000	0.000	0.000
628	A	633	SER	0	0.025	-0.008	44.622	-0.151	-0.151	0.000	0.000	0.000	0.000
629	A	634	ASP	-1	-0.912	-0.950	46.370	-13.189	-13.189	0.000	0.000	0.000	0.000
630	A	635	ASN	0	-0.067	-0.062	40.852	-0.248	-0.248	0.000	0.000	0.000	0.000
631	A	636	ILE	0	0.002	0.007	41.220	-0.462	-0.462	0.000	0.000	0.000	0.000
632	A	637	TYR	0	-0.052	-0.055	42.593	0.188	0.188	0.000	0.000	0.000	0.000
633	A	638	ILE	0	0.009	-0.005	45.626	0.001	0.001	0.000	0.000	0.000	0.000
634	A	639	PHE	0	-0.040	-0.026	46.964	0.207	0.207	0.000	0.000	0.000	0.000
635	A	640	GLY	0	-0.002	-0.011	50.783	-0.144	-0.144	0.000	0.000	0.000	0.000
636	A	641	LYS	1	0.828	0.920	53.405	11.138	11.138	0.000	0.000	0.000	0.000
637	A	642	ASP	-1	-0.864	-0.924	54.000	-11.506	-11.506	0.000	0.000	0.000	0.000
638	A	643	SER	0	0.029	-0.015	52.255	0.184	0.184	0.000	0.000	0.000	0.000
639	A	644	ASP	-1	-0.890	-0.950	54.347	-10.955	-10.955	0.000	0.000	0.000	0.000
640	A	645	THR	0	-0.031	-0.011	57.804	0.261	0.261	0.000	0.000	0.000	0.000
641	A	646	ILE	0	-0.036	-0.025	54.715	0.146	0.146	0.000	0.000	0.000	0.000
642	A	647	ILE	0	-0.020	-0.005	55.259	0.099	0.099	0.000	0.000	0.000	0.000
643	A	648	ASP	-1	-0.801	-0.884	58.908	-9.619	-9.619	0.000	0.000	0.000	0.000
644	A	649	LEU	0	-0.020	-0.012	60.321	0.156	0.156	0.000	0.000	0.000	0.000
645	A	650	TYR	0	-0.088	-0.075	56.252	-0.033	-0.033	0.000	0.000	0.000	0.000
646	A	651	ASP	-1	-0.942	-0.957	61.862	-9.514	-9.514	0.000	0.000	0.000	0.000
647	A	652	LYS	1	0.750	0.853	64.492	9.718	9.718	0.000	0.000	0.000	0.000
648	A	653	GLY	0	0.016	0.020	65.034	0.136	0.136	0.000	0.000	0.000	0.000
649	A	654	THR	0	-0.056	-0.035	66.049	0.010	0.010	0.000	0.000	0.000	0.000
650	A	655	TYR	0	-0.061	-0.047	58.809	0.024	0.024	0.000	0.000	0.000	0.000
651	A	656	VAL	0	0.024	0.015	64.068	0.019	0.019	0.000	0.000	0.000	0.000
652	A	657	SER	0	-0.007	-0.010	60.795	0.052	0.052	0.000	0.000	0.000	0.000
653	A	658	LYS	1	0.979	0.990	62.556	9.317	9.317	0.000	0.000	0.000	0.000
654	A	659	ASP	-1	-0.854	-0.923	65.381	-9.366	-9.366	0.000	0.000	0.000	0.000
655	A	660	TYR	0	-0.023	-0.014	60.791	-0.048	-0.048	0.000	0.000	0.000	0.000
656	A	661	TYR	0	-0.033	-0.060	61.670	0.015	0.015	0.000	0.000	0.000	0.000
657	A	662	THR	0	-0.051	-0.047	63.025	-0.009	-0.009	0.000	0.000	0.000	0.000
658	A	663	ASN	0	-0.026	0.001	66.135	0.119	0.119	0.000	0.000	0.000	0.000
659	A	664	ASN	0	-0.054	-0.026	61.537	-0.033	-0.033	0.000	0.000	0.000	0.000
660	A	665	ALA	0	0.028	0.017	62.307	-0.120	-0.120	0.000	0.000	0.000	0.000
661	A	666	VAL	0	0.005	0.000	56.706	-0.038	-0.038	0.000	0.000	0.000	0.000
662	A	667	ILE	0	0.004	0.012	57.863	-0.178	-0.178	0.000	0.000	0.000	0.000
663	A	668	LYS	1	0.841	0.916	59.328	9.760	9.760	0.000	0.000	0.000	0.000
664	A	669	GLU	-1	-0.869	-0.932	59.965	-10.685	-10.685	0.000	0.000	0.000	0.000
665	A	670	ALA	0	0.019	0.010	55.357	-0.075	-0.075	0.000	0.000	0.000	0.000
666	A	671	VAL	0	0.020	-0.003	56.704	-0.123	-0.123	0.000	0.000	0.000	0.000
667	A	672	ASP	-1	-0.750	-0.842	58.534	-10.083	-10.083	0.000	0.000	0.000	0.000
668	A	673	PHE	0	-0.006	-0.001	53.781	0.053	0.053	0.000	0.000	0.000	0.000
669	A	674	ILE	0	0.014	0.022	54.795	-0.129	-0.129	0.000	0.000	0.000	0.000
670	A	675	VAL	0	-0.018	-0.009	56.739	-0.060	-0.060	0.000	0.000	0.000	0.000
671	A	676	SER	0	-0.027	-0.013	57.353	0.201	0.201	0.000	0.000	0.000	0.000
672	A	677	LYS	1	0.928	0.939	58.986	9.997	9.997	0.000	0.000	0.000	0.000
673	A	678	ASP	-1	-0.838	-0.916	55.224	-11.359	-11.359	0.000	0.000	0.000	0.000
674	A	679	VAL	0	0.012	0.010	53.148	-0.183	-0.183	0.000	0.000	0.000	0.000
675	A	680	LEU	0	-0.055	-0.040	54.985	-0.077	-0.077	0.000	0.000	0.000	0.000
676	A	681	ALA	0	-0.067	-0.022	56.396	0.048	0.048	0.000	0.000	0.000	0.000
677	A	682	LEU	0	-0.003	0.016	50.316	-0.019	-0.019	0.000	0.000	0.000	0.000
678	A	683	GLY	0	0.040	0.015	51.868	-0.242	-0.242	0.000	0.000	0.000	0.000
679	A	684	LYS	1	0.772	0.869	52.753	12.213	12.213	0.000	0.000	0.000	0.000
680	A	685	LYS	1	0.852	0.898	55.890	10.045	10.045	0.000	0.000	0.000	0.000
681	A	686	GLU	-1	-0.847	-0.903	58.141	-10.956	-10.956	0.000	0.000	0.000	0.000
682	A	687	ARG	1	0.874	0.917	51.484	12.295	12.295	0.000	0.000	0.000	0.000
683	A	688	LEU	0	0.003	0.016	53.561	-0.003	-0.003	0.000	0.000	0.000	0.000
684	A	689	GLU	-1	-0.820	-0.907	56.824	-10.028	-10.028	0.000	0.000	0.000	0.000
685	A	690	ARG	1	0.733	0.835	55.301	11.340	11.340	0.000	0.000	0.000	0.000
686	A	691	LEU	0	0.012	0.006	52.765	0.060	0.060	0.000	0.000	0.000	0.000
687	A	692	TYR	0	-0.028	-0.023	56.864	0.092	0.092	0.000	0.000	0.000	0.000
688	A	693	HIS	0	0.015	-0.008	59.427	0.126	0.126	0.000	0.000	0.000	0.000
689	A	694	GLU	-1	-0.822	-0.906	57.057	-10.634	-10.634	0.000	0.000	0.000	0.000
690	A	695	LEU	0	-0.009	-0.008	54.961	0.068	0.068	0.000	0.000	0.000	0.000
691	A	696	ILE	0	-0.022	0.004	59.084	0.092	0.092	0.000	0.000	0.000	0.000
692	A	697	ASN	0	-0.097	-0.065	62.761	0.269	0.269	0.000	0.000	0.000	0.000
693	A	698	LYS	1	0.851	0.934	58.844	10.816	10.816	0.000	0.000	0.000	0.000
694	A	699	ASP	-1	-0.728	-0.825	56.418	-11.294	-11.294	0.000	0.000	0.000	0.000
695	A	700	TRP	0	0.064	0.039	56.626	0.023	0.023	0.000	0.000	0.000	0.000
696	A	701	PHE	0	-0.010	0.004	52.927	-0.023	-0.023	0.000	0.000	0.000	0.000
697	A	702	MET	0	0.013	0.013	53.954	-0.238	-0.238	0.000	0.000	0.000	0.000
698	A	703	THR	0	0.010	-0.020	52.613	-0.306	-0.306	0.000	0.000	0.000	0.000
699	A	704	LEU	0	-0.065	-0.047	54.560	-0.101	-0.101	0.000	0.000	0.000	0.000
700	A	705	ILE	0	-0.023	0.007	55.991	0.056	0.056	0.000	0.000	0.000	0.000
701	A	706	ASP	-1	-0.738	-0.876	53.218	-11.685	-11.685	0.000	0.000	0.000	0.000
702	A	707	LEU	0	-0.014	0.021	52.680	-0.109	-0.109	0.000	0.000	0.000	0.000
703	A	708	LYS	1	0.957	0.964	53.847	10.579	10.579	0.000	0.000	0.000	0.000
704	A	709	GLU	-1	-0.870	-0.930	54.013	-11.613	-11.613	0.000	0.000	0.000	0.000
705	A	710	TYR	0	-0.039	-0.049	45.467	0.013	0.013	0.000	0.000	0.000	0.000
706	A	711	ILE	0	0.000	-0.001	50.089	-0.212	-0.212	0.000	0.000	0.000	0.000
707	A	712	ALA	0	-0.029	-0.011	51.205	-0.141	-0.141	0.000	0.000	0.000	0.000
708	A	713	LYS	1	0.836	0.912	48.238	12.716	12.716	0.000	0.000	0.000	0.000
709	A	714	LYS	1	0.801	0.886	43.537	14.155	14.155	0.000	0.000	0.000	0.000
710	A	715	GLU	-1	-0.808	-0.885	46.834	-13.301	-13.301	0.000	0.000	0.000	0.000
711	A	716	GLU	-1	-0.873	-0.916	48.759	-12.923	-12.923	0.000	0.000	0.000	0.000
712	A	717	MET	0	-0.019	0.004	40.725	-0.127	-0.127	0.000	0.000	0.000	0.000
713	A	718	LEU	0	-0.029	-0.016	42.910	-0.381	-0.381	0.000	0.000	0.000	0.000
714	A	719	ALA	0	-0.054	-0.022	44.915	-0.156	-0.156	0.000	0.000	0.000	0.000
715	A	720	ASP	-1	-0.787	-0.884	44.326	-13.913	-13.913	0.000	0.000	0.000	0.000
716	A	721	TYR	0	-0.073	-0.036	35.803	-0.352	-0.352	0.000	0.000	0.000	0.000
717	A	722	GLU	-1	-0.867	-0.923	41.113	-15.381	-15.381	0.000	0.000	0.000	0.000
718	A	723	ASP	-1	-0.870	-0.916	42.552	-15.150	-15.150	0.000	0.000	0.000	0.000
719	A	724	GLN	0	0.018	-0.012	36.435	-0.632	-0.632	0.000	0.000	0.000	0.000
720	A	725	ASN	0	-0.010	-0.003	38.023	-0.692	-0.692	0.000	0.000	0.000	0.000
721	A	726	VAL	0	-0.026	-0.017	39.848	-0.110	-0.110	0.000	0.000	0.000	0.000
722	A	727	TRP	0	0.024	0.016	36.259	0.059	0.059	0.000	0.000	0.000	0.000
723	A	728	ASN	0	-0.032	-0.050	34.268	-0.479	-0.479	0.000	0.000	0.000	0.000
724	A	729	LYS	1	0.853	0.943	36.015	15.020	15.020	0.000	0.000	0.000	0.000
725	A	730	LYS	1	0.845	0.941	38.460	14.367	14.367	0.000	0.000	0.000	0.000
726	A	731	VAL	0	0.009	0.027	32.882	-0.065	-0.065	0.000	0.000	0.000	0.000
727	A	732	ILE	0	-0.025	-0.006	33.244	-0.265	-0.265	0.000	0.000	0.000	0.000
728	A	733	GLN	0	-0.022	-0.010	34.876	-0.103	-0.103	0.000	0.000	0.000	0.000
729	A	734	ASN	0	-0.033	-0.020	35.367	0.091	0.091	0.000	0.000	0.000	0.000
730	A	735	ILE	0	0.021	0.001	29.349	-0.109	-0.109	0.000	0.000	0.000	0.000
731	A	736	ALA	0	-0.028	-0.018	31.822	-0.327	-0.327	0.000	0.000	0.000	0.000
732	A	737	LYS	1	0.844	0.925	33.563	16.101	16.101	0.000	0.000	0.000	0.000
733	A	738	ALA	0	-0.005	-0.003	31.604	0.176	0.176	0.000	0.000	0.000	0.000
734	A	739	GLY	0	0.026	0.012	31.066	-0.181	-0.181	0.000	0.000	0.000	0.000
735	A	740	PHE	0	0.011	0.012	32.117	-0.117	-0.117	0.000	0.000	0.000	0.000
736	A	741	PHE	0	0.007	-0.004	33.337	0.211	0.211	0.000	0.000	0.000	0.000
737	A	742	SER	0	0.060	0.041	28.250	-0.239	-0.239	0.000	0.000	0.000	0.000
738	A	743	SER	0	-0.022	-0.037	28.603	0.516	0.516	0.000	0.000	0.000	0.000
739	A	744	ASP	-1	-0.746	-0.813	26.882	-22.030	-22.030	0.000	0.000	0.000	0.000
740	A	745	ARG	1	0.802	0.899	30.044	17.348	17.348	0.000	0.000	0.000	0.000
741	A	746	THR	0	-0.023	-0.031	33.408	0.353	0.353	0.000	0.000	0.000	0.000
742	A	747	ILE	0	-0.023	-0.014	31.344	0.505	0.505	0.000	0.000	0.000	0.000
743	A	748	GLN	0	0.014	0.006	30.631	0.734	0.734	0.000	0.000	0.000	0.000
744	A	749	GLN	0	0.010	0.011	34.710	0.390	0.390	0.000	0.000	0.000	0.000
745	A	750	TYR	0	-0.010	-0.030	36.539	0.307	0.307	0.000	0.000	0.000	0.000
746	A	751	ASP	-1	-0.821	-0.909	35.458	-16.345	-16.345	0.000	0.000	0.000	0.000
747	A	752	LYS	1	0.962	0.988	37.541	15.205	15.205	0.000	0.000	0.000	0.000
748	A	753	ASP	-1	-0.881	-0.939	39.655	-14.067	-14.067	0.000	0.000	0.000	0.000
749	A	754	ILE	0	-0.093	-0.040	41.365	0.399	0.399	0.000	0.000	0.000	0.000
750	A	755	TRP	0	-0.045	-0.034	34.577	-0.036	-0.036	0.000	0.000	0.000	0.000
751	A	756	HIS	1	0.808	0.909	39.475	14.693	14.693	0.000	0.000	0.000	0.000
752	A	757	SER	0	-0.040	-0.028	35.283	0.023	0.023	0.000	0.000	0.000	0.000
753	A	758	LEU	-1	-0.971	-0.976	31.879	-16.484	-16.484	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS)