FMO DATABASE

FMODB ID: 8N9JY

Calculation Name: 1LNS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LNS

Chain ID: A

ChEMBL ID:

UniProt ID: P22346

Base Structure: X-ray

Registration Date: 2023-09-27

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	763
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-20741055.903297
FMO2-HF: Nuclear repulsion	20436372.170773
FMO2-HF: Total energy	-304683.732524
FMO2-MP2: Total energy	-305585.206876

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:1:MET)

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

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.
-21.601	-9.508	8.387	-6.949	-13.533	-0.031

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : 0.010

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	3	PHE	0	0.015	0.009	2.932	-2.116	1.511	0.408	-1.760	-2.275	0.002
4	A	4	ASN	0	-0.034	-0.045	6.155	-0.172	-0.172	0.000	0.000	0.000	0.000
5	A	5	HIS	0	0.044	0.022	8.962	0.327	0.327	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.031	-0.038	12.729	-0.032	-0.032	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.048	-0.042	15.217	0.044	0.044	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.025	-0.002	14.020	0.028	0.028	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.019	0.001	18.155	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.848	-0.903	21.940	-0.274	-0.274	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.790	0.893	23.346	0.118	0.118	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.036	-0.021	26.240	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.046	0.019	27.897	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.891	-0.954	29.291	-0.106	-0.106	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.824	-0.895	28.544	-0.103	-0.103	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.000	0.013	24.695	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.027	0.005	26.848	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.016	0.005	29.448	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.791	-0.873	25.341	-0.069	-0.069	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.012	-0.010	23.502	0.013	0.013	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.923	-0.962	26.910	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.043	-0.023	28.840	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.044	-0.011	23.180	0.015	0.015	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.010	-0.004	27.309	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.032	-0.018	22.941	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.861	0.929	28.193	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	TRP	0	-0.035	-0.032	23.544	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.002	-0.014	31.384	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.065	0.024	31.551	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.037	-0.016	32.859	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.053	-0.019	29.821	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.796	-0.891	30.172	-0.139	-0.139	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.717	-0.858	26.313	-0.183	-0.183	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.806	0.903	25.935	0.145	0.145	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.784	0.890	26.677	0.075	0.075	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.017	0.004	24.896	0.013	0.013	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.015	0.017	20.281	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.926	0.956	23.278	0.073	0.073	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.853	-0.917	25.721	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.038	0.022	18.151	0.018	0.018	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.026	0.011	19.014	0.019	0.019	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.057	-0.019	22.578	0.022	0.022	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.023	-0.003	25.854	0.019	0.019	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.026	0.012	20.764	0.018	0.018	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.018	-0.017	20.375	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.066	-0.028	17.552	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.803	-0.891	19.022	0.054	0.054	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.020	-0.021	19.294	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.111	-0.090	21.251	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.017	0.005	17.129	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.013	0.012	15.417	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.019	0.005	15.648	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.002	-0.002	16.814	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.006	-0.035	18.634	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.018	0.007	18.860	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.943	-0.952	19.796	-0.212	-0.212	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.012	0.008	21.980	0.025	0.025	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.792	-0.882	20.617	-0.094	-0.094	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.046	0.005	19.286	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.036	-0.022	22.074	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.910	-0.965	24.880	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.008	0.004	23.363	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.019	-0.005	24.611	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.862	0.941	27.267	0.056	0.056	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.069	-0.022	27.759	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.025	-0.030	30.189	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.006	0.009	25.406	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.841	-0.903	27.566	-0.171	-0.171	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.010	-0.029	21.241	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.824	-0.906	20.597	-0.393	-0.393	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.040	-0.019	18.185	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	72	GLH	0	-0.048	-0.047	15.395	-0.095	-0.095	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.023	-0.007	16.203	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.011	-0.009	15.938	0.018	0.018	0.000	0.000	0.000	0.000
75	A	75	TRP	0	0.034	0.002	11.115	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	76	ASN	0	0.013	-0.008	12.402	-0.140	-0.140	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.012	0.024	12.987	0.023	0.023	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.018	0.007	13.272	0.059	0.059	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.018	-0.008	7.200	0.055	0.055	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.029	-0.035	9.119	0.202	0.202	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.003	0.010	11.257	0.147	0.147	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.017	0.008	8.858	0.098	0.098	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.772	-0.832	7.689	1.278	1.278	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.043	-0.027	2.617	-0.462	0.548	0.236	-0.192	-1.054	-0.001
85	A	85	VAL	0	0.013	-0.007	6.080	0.076	0.076	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.039	0.026	8.105	-0.229	-0.229	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.079	-0.070	10.729	0.082	0.082	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.074	-0.026	8.451	0.108	0.108	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.796	-0.875	2.597	-4.417	-3.285	0.693	-0.650	-1.176	-0.010
90	A	90	PHE	0	-0.028	-0.005	5.398	-0.509	-0.476	-0.001	-0.002	-0.030	0.000
91	A	91	GLU	-1	-0.830	-0.899	8.027	-0.336	-0.336	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.021	-0.004	11.851	-0.084	-0.084	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.001	-0.003	14.059	0.059	0.059	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.751	0.867	12.218	0.650	0.650	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.060	0.038	10.969	-0.228	-0.228	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.006	-0.001	11.142	-0.202	-0.202	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.807	-0.889	11.745	-1.015	-1.015	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.048	-0.031	3.516	-1.484	-0.969	0.018	-0.169	-0.364	-0.001
99	A	99	ALA	0	0.042	0.016	6.978	-0.733	-0.733	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.793	0.897	8.871	0.798	0.798	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.052	-0.030	6.915	0.158	0.158	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.029	-0.021	3.102	-0.264	0.287	0.006	-0.234	-0.324	0.000
103	A	103	ASN	0	-0.085	-0.051	5.493	0.421	0.421	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.012	0.017	6.589	0.340	0.340	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.011	0.002	9.784	0.013	0.013	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.021	-0.017	12.991	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.009	0.022	15.745	0.041	0.041	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.849	-0.915	17.561	-0.780	-0.780	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.015	0.008	20.657	0.032	0.032	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.937	-0.965	23.542	-0.262	-0.262	0.000	0.000	0.000	0.000
111	A	111	MET	0	-0.041	0.004	22.030	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.014	0.003	25.768	0.018	0.018	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.025	-0.004	26.720	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.976	-0.983	27.535	-0.181	-0.181	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.013	-0.007	23.982	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.018	-0.013	21.939	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.022	-0.002	22.797	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.015	-0.014	23.056	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.035	-0.008	19.003	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.009	-0.021	18.427	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.003	-0.002	19.582	0.019	0.019	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.012	-0.033	17.290	0.025	0.025	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.041	0.008	13.406	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.008	-0.005	14.992	0.048	0.048	0.000	0.000	0.000	0.000
125	A	125	CYS	0	-0.078	-0.024	16.415	0.069	0.069	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.042	-0.027	10.343	-0.080	-0.080	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.744	0.847	8.020	-0.341	-0.341	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.785	0.874	8.669	-0.717	-0.717	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.804	0.892	2.220	-1.108	-0.707	2.580	-0.523	-2.458	0.000
130	A	130	THR	0	0.010	-0.024	5.734	1.118	1.264	-0.001	-0.007	-0.137	0.000
131	A	131	GLY	0	-0.013	-0.019	8.224	-0.190	-0.190	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.010	0.006	9.616	-0.206	-0.206	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.020	0.000	11.961	0.019	0.019	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.025	0.014	13.676	0.058	0.058	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.011	0.005	15.207	0.030	0.030	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.790	-0.875	16.897	0.204	0.204	0.000	0.000	0.000	0.000
137	A	137	HIS	0	-0.045	-0.008	14.472	0.081	0.081	0.000	0.000	0.000	0.000
138	A	138	TRP	0	0.069	0.031	17.017	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.018	-0.004	19.678	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.084	-0.058	18.944	0.013	0.013	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.828	-0.927	17.389	0.311	0.311	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.071	-0.049	21.632	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.032	-0.001	22.472	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.026	0.027	25.188	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.001	0.004	27.536	0.020	0.020	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.012	0.002	27.574	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.829	-0.905	30.979	0.064	0.064	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.089	-0.042	32.626	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	HIS	0	-0.038	-0.013	33.158	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.023	-0.027	30.056	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.029	-0.016	28.302	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.010	-0.027	26.382	0.009	0.009	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.031	0.006	20.088	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.023	-0.011	20.283	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.832	-0.901	22.560	-0.066	-0.066	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.797	0.894	18.814	0.084	0.084	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.030	-0.031	23.217	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.048	0.022	22.164	0.017	0.017	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.012	0.007	22.950	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.004	-0.004	24.862	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.051	-0.014	28.509	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.820	-0.898	29.003	0.169	0.169	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.049	0.010	27.837	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.131	-0.086	29.870	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.051	-0.027	32.916	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.023	0.004	29.661	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.794	-0.856	34.362	0.100	0.100	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.894	0.952	31.462	-0.166	-0.166	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.828	-0.895	38.177	0.078	0.078	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.015	-0.011	40.119	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.005	0.004	42.593	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.044	-0.035	44.160	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.021	0.015	43.988	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.815	-0.885	46.586	0.043	0.043	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.027	-0.015	46.556	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.019	0.011	47.198	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.017	0.003	47.485	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.725	-0.862	50.691	0.045	0.045	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.026	-0.021	48.885	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.888	-0.946	50.937	0.062	0.062	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.048	-0.008	53.635	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.781	0.868	52.242	-0.053	-0.053	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.029	-0.007	57.927	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.929	-0.969	55.865	0.046	0.046	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.078	-0.047	52.246	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.755	-0.862	48.641	0.057	0.057	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.045	-0.007	48.940	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.022	-0.006	42.478	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.905	0.959	41.741	-0.105	-0.105	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.004	-0.005	39.337	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.029	-0.009	35.995	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.009	0.001	36.481	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.023	-0.005	31.600	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.877	0.921	33.391	-0.083	-0.083	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.048	0.043	31.799	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.946	0.967	34.268	-0.083	-0.083	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.072	0.019	35.609	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.047	-0.028	37.692	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.955	-0.973	36.552	0.031	0.031	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.777	0.886	38.717	-0.034	-0.034	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.046	0.031	33.881	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.030	0.048	32.024	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.058	-0.046	33.460	0.010	0.010	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.032	0.029	27.398	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.030	-0.024	30.790	0.008	0.008	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.012	-0.011	29.136	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.005	-0.007	31.732	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.024	-0.012	31.973	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.018	0.008	34.096	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	TYR	0	0.025	0.005	30.610	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	HIS	0	-0.031	-0.007	32.366	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.058	-0.030	34.522	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.041	-0.025	36.324	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.007	0.009	34.598	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.025	-0.017	37.331	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.808	-0.910	35.501	0.152	0.152	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.933	0.962	38.633	-0.113	-0.113	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.015	-0.003	42.226	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.006	-0.017	37.297	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.855	-0.934	38.599	0.128	0.128	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.110	-0.052	41.310	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.007	0.007	43.288	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.051	-0.017	38.632	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	HIS	1	0.775	0.884	42.326	-0.077	-0.077	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.779	-0.881	42.894	0.077	0.077	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.029	-0.007	40.355	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.095	-0.049	43.905	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.006	0.001	46.335	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.884	-0.928	48.394	0.035	0.035	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.027	-0.002	46.855	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.858	-0.921	50.035	0.032	0.032	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.856	-0.901	51.961	0.019	0.019	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.753	0.871	47.950	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	234	THR	0	0.021	0.018	54.801	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.020	-0.013	56.260	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	HIS	0	-0.113	-0.063	53.525	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.922	-0.957	53.722	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.046	-0.015	49.982	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	HIS	0	-0.035	-0.009	52.361	0.000	0.000	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.011	-0.014	48.747	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.926	-0.964	52.015	0.008	0.008	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.067	-0.033	46.741	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.859	0.906	50.046	-0.030	-0.030	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.009	0.007	45.936	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	PRO	0	-0.015	-0.010	47.921	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	GLN	0	0.027	0.017	50.721	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.880	0.954	46.867	-0.028	-0.028	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.014	0.004	52.500	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.004	-0.005	53.875	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.026	0.028	54.459	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.943	0.974	56.366	-0.036	-0.036	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.011	-0.006	58.656	0.002	0.002	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.816	0.892	55.261	-0.038	-0.038	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.929	-0.952	59.375	0.027	0.027	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.010	-0.005	56.372	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	PRO	0	-0.019	0.002	57.748	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.005	-0.010	52.094	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.039	-0.018	50.079	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.925	-0.963	49.324	0.058	0.058	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.857	0.926	43.530	-0.077	-0.077	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.022	0.008	44.521	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.043	-0.018	46.117	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.025	-0.009	45.833	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.840	0.894	39.764	-0.103	-0.103	0.000	0.000	0.000	0.000
265	A	265	PHE	0	-0.031	-0.018	34.958	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	THR	0	0.011	-0.009	36.326	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	HIS	0	0.021	0.013	33.837	0.010	0.010	0.000	0.000	0.000	0.000
268	A	268	GLY	0	0.014	-0.003	32.878	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	269	TRP	0	0.001	0.014	26.270	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	THR	0	-0.057	-0.055	26.195	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	271	TYR	0	-0.030	-0.043	20.828	0.024	0.024	0.000	0.000	0.000	0.000
272	A	272	SER	0	0.037	0.005	19.124	-0.034	-0.034	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.015	0.015	19.691	0.008	0.008	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.023	0.011	21.927	-0.022	-0.022	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.827	-0.906	23.871	0.249	0.249	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.039	-0.033	18.820	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.023	0.024	22.571	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	278	LEU	0	-0.067	-0.014	25.340	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.017	-0.022	24.699	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.851	0.917	20.562	-0.228	-0.228	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.030	0.036	26.661	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	282	PHE	0	0.010	0.002	27.108	-0.015	-0.015	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.029	-0.011	30.666	0.013	0.013	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.029	0.020	29.668	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.059	-0.039	31.845	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	TYR	0	0.034	0.027	29.079	0.004	0.004	0.000	0.000	0.000	0.000
287	A	287	VAL	0	0.021	0.004	34.886	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.033	0.018	36.767	0.003	0.003	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.089	0.034	38.601	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.026	-0.005	41.598	0.002	0.002	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.007	0.010	43.438	0.003	0.003	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.029	-0.039	39.790	0.005	0.005	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.842	0.916	40.552	-0.122	-0.122	0.000	0.000	0.000	0.000
294	A	294	SER	0	-0.037	-0.032	43.112	0.003	0.003	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.006	0.023	43.036	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.794	-0.875	46.005	0.062	0.062	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.089	0.046	47.230	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.033	0.017	47.585	0.004	0.004	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.033	0.008	40.842	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.062	-0.058	44.426	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.001	0.013	40.955	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.093	0.036	39.530	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.741	-0.827	40.485	0.047	0.047	0.000	0.000	0.000	0.000
304	A	304	TYR	0	0.054	-0.015	41.084	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	GLN	0	-0.082	-0.040	44.406	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	GLN	0	0.053	0.028	39.593	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	ILE	0	0.016	0.041	38.524	0.003	0.003	0.000	0.000	0.000	0.000
308	A	308	TYR	0	0.044	0.005	41.407	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.084	-0.056	42.464	0.002	0.002	0.000	0.000	0.000	0.000
310	A	310	MET	0	0.006	0.006	37.539	0.005	0.005	0.000	0.000	0.000	0.000
311	A	311	THR	0	0.031	0.001	40.080	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.011	0.015	41.418	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	313	VAL	0	-0.011	-0.001	39.165	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	ILE	0	0.064	0.025	36.926	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.806	-0.895	40.556	0.033	0.033	0.000	0.000	0.000	0.000
316	A	316	TRP	0	-0.100	-0.060	41.243	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.046	-0.034	37.991	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	ASN	0	-0.046	-0.026	40.398	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	319	GLY	0	-0.061	-0.021	44.161	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.767	0.863	42.714	-0.029	-0.029	0.000	0.000	0.000	0.000
321	A	321	ALA	0	-0.019	-0.004	46.895	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	ARG	1	0.830	0.894	48.883	-0.036	-0.036	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.032	0.015	46.947	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	TYR	0	-0.043	-0.047	48.879	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	325	THR	0	0.029	0.004	48.620	0.004	0.004	0.000	0.000	0.000	0.000
326	A	326	SER	0	-0.015	-0.011	49.262	0.003	0.003	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.876	0.932	48.935	-0.075	-0.075	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.939	0.968	52.004	-0.061	-0.061	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.850	0.933	54.000	-0.052	-0.052	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.027	-0.021	55.304	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	331	HIS	0	0.014	0.017	53.841	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.772	-0.864	52.323	0.041	0.041	0.000	0.000	0.000	0.000
333	A	333	ILE	0	0.025	0.005	46.314	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.889	0.957	47.456	-0.039	-0.039	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.089	0.071	42.455	0.003	0.003	0.000	0.000	0.000	0.000
336	A	336	SER	0	-0.042	-0.031	43.627	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	TRP	0	0.053	0.013	36.831	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	338	ALA	0	0.035	0.036	39.010	0.002	0.002	0.000	0.000	0.000	0.000
339	A	339	ASN	0	0.002	-0.016	35.538	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	340	GLY	0	0.026	0.029	39.509	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	341	LYS	1	0.748	0.872	34.990	-0.010	-0.010	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.039	-0.030	34.230	0.009	0.009	0.000	0.000	0.000	0.000
343	A	343	ALA	0	0.047	0.043	29.296	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	344	MET	0	-0.076	-0.026	30.840	0.006	0.006	0.000	0.000	0.000	0.000
345	A	345	THR	0	0.023	-0.004	25.916	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	346	GLY	0	0.029	0.019	25.767	0.008	0.008	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.857	0.940	22.789	-0.243	-0.243	0.000	0.000	0.000	0.000
348	A	348	SER	0	0.003	0.002	26.148	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	349	TYR	0	0.038	0.031	28.787	-0.015	-0.015	0.000	0.000	0.000	0.000
350	A	350	LEU	0	-0.009	0.006	27.764	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	351	GLY	0	0.055	0.038	28.984	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	352	THR	0	-0.056	-0.032	29.831	-0.014	-0.014	0.000	0.000	0.000	0.000
353	A	353	MET	0	-0.045	-0.016	33.091	-0.010	-0.010	0.000	0.000	0.000	0.000
354	A	354	ALA	0	0.026	0.019	31.113	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	355	TYR	0	0.042	0.014	28.610	-0.013	-0.013	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.004	0.000	34.146	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	357	ALA	0	0.013	-0.012	36.074	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	358	ALA	0	0.035	0.031	34.709	-0.005	-0.005	0.000	0.000	0.000	0.000
359	A	359	THR	0	-0.036	-0.009	36.847	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	360	THR	0	-0.082	-0.065	39.602	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.000	0.008	40.580	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	362	VAL	0	-0.098	-0.035	39.697	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	363	GLU	-1	-0.823	-0.919	40.131	0.015	0.015	0.000	0.000	0.000	0.000
364	A	364	GLY	0	0.056	0.038	38.999	0.004	0.004	0.000	0.000	0.000	0.000
365	A	365	LEU	0	-0.044	-0.018	34.081	0.005	0.005	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.839	-0.910	33.188	0.006	0.006	0.000	0.000	0.000	0.000
367	A	367	LEU	0	-0.040	-0.020	27.591	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	368	ILE	0	-0.034	-0.020	30.143	0.012	0.012	0.000	0.000	0.000	0.000
369	A	369	LEU	0	0.005	0.008	22.315	-0.011	-0.011	0.000	0.000	0.000	0.000
370	A	370	ALA	0	-0.013	-0.003	26.544	0.019	0.019	0.000	0.000	0.000	0.000
371	A	371	GLU	-1	-0.806	-0.897	21.374	0.174	0.174	0.000	0.000	0.000	0.000
372	A	372	ALA	0	-0.011	-0.023	23.740	0.007	0.007	0.000	0.000	0.000	0.000
373	A	373	GLY	0	0.003	0.008	25.705	0.012	0.012	0.000	0.000	0.000	0.000
374	A	374	ILE	0	-0.030	-0.030	29.479	-0.011	-0.011	0.000	0.000	0.000	0.000
375	A	375	SER	0	-0.031	-0.040	32.984	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	376	SER	0	-0.017	-0.024	35.402	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	377	TRP	0	0.045	0.003	35.877	0.005	0.005	0.000	0.000	0.000	0.000
378	A	378	TYR	0	-0.023	-0.012	38.560	0.003	0.003	0.000	0.000	0.000	0.000
379	A	379	ASN	0	0.009	-0.006	35.813	0.003	0.003	0.000	0.000	0.000	0.000
380	A	380	TYR	0	-0.050	-0.004	31.508	0.003	0.003	0.000	0.000	0.000	0.000
381	A	381	TYR	0	-0.026	-0.033	35.559	0.004	0.004	0.000	0.000	0.000	0.000
382	A	382	ARG	1	0.752	0.865	38.482	-0.054	-0.054	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.751	-0.872	35.226	0.035	0.035	0.000	0.000	0.000	0.000
384	A	384	ASN	0	-0.036	-0.029	38.681	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	GLY	0	0.079	0.047	42.056	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	386	LEU	0	-0.028	0.000	41.048	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	VAL	0	-0.003	-0.005	41.685	0.001	0.001	0.000	0.000	0.000	0.000
388	A	388	ARG	1	0.740	0.854	34.956	-0.053	-0.053	0.000	0.000	0.000	0.000
389	A	389	SER	0	0.023	0.006	36.477	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	PRO	0	0.033	0.045	32.225	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	391	GLY	0	0.020	0.001	30.006	0.002	0.002	0.000	0.000	0.000	0.000
392	A	392	GLY	0	-0.051	-0.025	29.781	0.013	0.013	0.000	0.000	0.000	0.000
393	A	393	PHE	0	-0.038	-0.013	29.195	0.010	0.010	0.000	0.000	0.000	0.000
394	A	394	PRO	0	0.012	0.004	34.025	-0.009	-0.009	0.000	0.000	0.000	0.000
395	A	395	GLY	0	0.061	0.014	37.196	0.003	0.003	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.866	-0.921	34.909	0.107	0.107	0.000	0.000	0.000	0.000
397	A	397	ASP	-1	-0.752	-0.890	38.845	0.057	0.057	0.000	0.000	0.000	0.000
398	A	398	LEU	0	0.007	0.018	39.636	0.005	0.005	0.000	0.000	0.000	0.000
399	A	399	ASP	-1	-0.730	-0.841	41.194	0.074	0.074	0.000	0.000	0.000	0.000
400	A	400	VAL	0	-0.025	0.006	39.705	0.002	0.002	0.000	0.000	0.000	0.000
401	A	401	LEU	0	0.040	0.035	35.706	0.006	0.006	0.000	0.000	0.000	0.000
402	A	402	ALA	0	0.004	0.006	39.102	0.004	0.004	0.000	0.000	0.000	0.000
403	A	403	ALA	0	-0.018	-0.018	42.183	0.002	0.002	0.000	0.000	0.000	0.000
404	A	404	LEU	0	-0.049	-0.010	34.882	0.003	0.003	0.000	0.000	0.000	0.000
405	A	405	THR	0	-0.013	-0.040	36.783	0.006	0.006	0.000	0.000	0.000	0.000
406	A	406	TYR	0	-0.006	0.021	39.621	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	407	SER	0	0.033	0.006	39.699	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	408	ARG	1	0.718	0.823	42.113	-0.068	-0.068	0.000	0.000	0.000	0.000
409	A	409	ASN	0	-0.004	-0.026	45.657	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	410	LEU	0	-0.037	0.001	40.073	0.001	0.001	0.000	0.000	0.000	0.000
411	A	411	ASP	-1	-0.845	-0.897	44.403	0.104	0.104	0.000	0.000	0.000	0.000
412	A	412	GLY	0	0.037	0.010	46.998	-0.004	-0.004	0.000	0.000	0.000	0.000
413	A	413	ALA	0	-0.026	-0.025	50.022	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	414	ASP	-1	-0.784	-0.877	49.180	0.069	0.069	0.000	0.000	0.000	0.000
415	A	415	PHE	0	0.054	0.034	49.523	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	416	LEU	0	-0.021	-0.020	51.251	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	417	LYS	1	0.758	0.888	52.765	-0.068	-0.068	0.000	0.000	0.000	0.000
418	A	418	GLY	0	0.032	0.010	52.239	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	419	ASN	0	-0.008	0.010	50.559	0.003	0.003	0.000	0.000	0.000	0.000
420	A	420	ALA	0	0.028	0.018	52.246	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	GLU	-1	-0.784	-0.883	53.973	0.048	0.048	0.000	0.000	0.000	0.000
422	A	422	TYR	0	-0.007	-0.003	45.838	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	GLU	-1	-0.859	-0.935	50.554	0.068	0.068	0.000	0.000	0.000	0.000
424	A	424	LYS	1	0.798	0.909	52.167	-0.047	-0.047	0.000	0.000	0.000	0.000
425	A	425	ARG	1	0.796	0.863	50.718	-0.050	-0.050	0.000	0.000	0.000	0.000
426	A	426	LEU	0	-0.020	0.009	45.927	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	427	ALA	0	0.020	0.012	49.369	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	428	GLU	-1	-0.885	-0.936	51.901	0.043	0.043	0.000	0.000	0.000	0.000
429	A	429	MET	0	-0.037	-0.007	44.942	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	430	THR	0	-0.043	-0.063	47.685	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	431	ALA	0	-0.049	-0.019	48.905	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	432	ALA	0	-0.010	0.001	49.510	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.042	-0.015	43.937	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	434	ASP	-1	-0.796	-0.860	46.758	0.036	0.036	0.000	0.000	0.000	0.000
435	A	435	ARG	1	0.829	0.890	41.685	-0.069	-0.069	0.000	0.000	0.000	0.000
436	A	436	LYS	1	0.820	0.913	47.404	-0.033	-0.033	0.000	0.000	0.000	0.000
437	A	437	SER	0	-0.006	-0.025	50.055	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	438	GLY	0	0.022	0.009	45.853	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	439	ASP	-1	-0.774	-0.868	45.157	0.023	0.023	0.000	0.000	0.000	0.000
440	A	440	TYR	0	-0.023	-0.018	42.727	0.004	0.004	0.000	0.000	0.000	0.000
441	A	441	ASN	0	0.044	0.007	46.563	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	442	GLN	0	0.032	-0.015	47.944	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	443	PHE	0	0.014	0.012	44.947	0.000	0.000	0.000	0.000	0.000	0.000
444	A	444	TRP	0	0.031	0.005	41.137	0.004	0.004	0.000	0.000	0.000	0.000
445	A	445	HIS	0	0.019	0.044	43.847	0.002	0.002	0.000	0.000	0.000	0.000
446	A	446	ASP	-1	-0.844	-0.901	45.318	0.030	0.030	0.000	0.000	0.000	0.000
447	A	447	ARG	1	0.733	0.856	41.557	-0.048	-0.048	0.000	0.000	0.000	0.000
448	A	448	ASN	0	0.061	0.016	40.358	0.003	0.003	0.000	0.000	0.000	0.000
449	A	449	TYR	0	-0.007	-0.024	36.448	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	450	LEU	0	0.008	0.008	35.878	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	451	ILE	0	-0.077	-0.023	39.589	-0.005	-0.005	0.000	0.000	0.000	0.000
452	A	452	ASN	0	0.009	0.007	41.590	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	453	THR	0	0.035	-0.004	37.171	0.003	0.003	0.000	0.000	0.000	0.000
454	A	454	ASP	-1	-0.827	-0.885	39.506	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	455	LYS	1	0.812	0.887	42.160	-0.009	-0.009	0.000	0.000	0.000	0.000
456	A	456	VAL	0	-0.007	0.012	35.241	0.003	0.003	0.000	0.000	0.000	0.000
457	A	457	LYS	1	0.800	0.877	38.296	0.003	0.003	0.000	0.000	0.000	0.000
458	A	458	ALA	0	0.033	0.052	33.805	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	459	ASP	-1	-0.750	-0.850	29.805	-0.033	-0.033	0.000	0.000	0.000	0.000
460	A	460	VAL	0	-0.047	-0.035	29.038	0.012	0.012	0.000	0.000	0.000	0.000
461	A	461	LEU	0	-0.007	0.002	23.889	-0.015	-0.015	0.000	0.000	0.000	0.000
462	A	462	ILE	0	0.018	0.009	25.043	0.018	0.018	0.000	0.000	0.000	0.000
463	A	463	VAL	0	0.021	0.007	19.818	-0.015	-0.015	0.000	0.000	0.000	0.000
464	A	464	HIS	0	-0.020	-0.027	21.588	0.013	0.013	0.000	0.000	0.000	0.000
465	A	465	GLY	0	0.021	0.040	19.857	-0.014	-0.014	0.000	0.000	0.000	0.000
466	A	466	LEU	0	-0.034	-0.037	19.262	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	467	GLN	0	-0.033	-0.018	17.974	-0.012	-0.012	0.000	0.000	0.000	0.000
468	A	468	ASP	-1	-0.773	-0.884	22.159	0.163	0.163	0.000	0.000	0.000	0.000
469	A	469	TRP	0	0.006	-0.015	24.081	-0.020	-0.020	0.000	0.000	0.000	0.000
470	A	470	ASN	0	-0.009	0.007	27.088	-0.006	-0.006	0.000	0.000	0.000	0.000
471	A	471	VAL	0	-0.041	-0.024	27.725	-0.010	-0.010	0.000	0.000	0.000	0.000
472	A	472	THR	0	0.004	-0.014	27.924	0.001	0.001	0.000	0.000	0.000	0.000
473	A	473	PRO	0	0.032	0.015	25.615	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	474	GLU	-1	-0.792	-0.865	27.897	0.025	0.025	0.000	0.000	0.000	0.000
475	A	475	GLN	0	0.012	0.028	30.485	-0.011	-0.011	0.000	0.000	0.000	0.000
476	A	476	ALA	0	0.061	0.050	27.467	-0.004	-0.004	0.000	0.000	0.000	0.000
477	A	477	TYR	0	0.007	0.005	29.235	-0.006	-0.006	0.000	0.000	0.000	0.000
478	A	478	ASN	0	0.000	-0.010	30.370	-0.013	-0.013	0.000	0.000	0.000	0.000
479	A	479	PHE	0	0.052	0.013	32.130	-0.003	-0.003	0.000	0.000	0.000	0.000
480	A	480	TRP	0	-0.058	-0.036	27.391	0.002	0.002	0.000	0.000	0.000	0.000
481	A	481	LYS	1	0.917	0.960	31.671	0.022	0.022	0.000	0.000	0.000	0.000
482	A	482	ALA	0	0.006	0.015	34.501	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	483	LEU	0	-0.028	0.004	32.105	0.002	0.002	0.000	0.000	0.000	0.000
484	A	484	PRO	0	-0.008	0.003	35.974	-0.006	-0.006	0.000	0.000	0.000	0.000
485	A	485	GLU	-1	-0.863	-0.935	36.031	-0.073	-0.073	0.000	0.000	0.000	0.000
486	A	486	GLY	0	-0.051	-0.032	35.460	0.004	0.004	0.000	0.000	0.000	0.000
487	A	487	HIS	0	-0.078	-0.031	33.147	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	488	ALA	0	0.020	0.018	31.320	-0.008	-0.008	0.000	0.000	0.000	0.000
489	A	489	LYS	1	0.824	0.917	29.439	0.062	0.062	0.000	0.000	0.000	0.000
490	A	490	HIS	1	0.857	0.914	23.988	0.079	0.079	0.000	0.000	0.000	0.000
491	A	491	ALA	0	-0.010	0.007	23.681	0.022	0.022	0.000	0.000	0.000	0.000
492	A	492	PHE	0	0.027	0.014	17.574	-0.027	-0.027	0.000	0.000	0.000	0.000
493	A	493	LEU	0	-0.004	-0.006	19.372	0.038	0.038	0.000	0.000	0.000	0.000
494	A	494	HIS	0	0.064	0.034	15.512	-0.052	-0.052	0.000	0.000	0.000	0.000
495	A	495	ARG	1	0.812	0.882	14.405	0.111	0.111	0.000	0.000	0.000	0.000
496	A	496	GLY	0	0.033	0.026	16.571	0.027	0.027	0.000	0.000	0.000	0.000
497	A	497	ALA	0	0.018	0.003	17.636	-0.042	-0.042	0.000	0.000	0.000	0.000
498	A	498	HIS	0	-0.043	-0.025	20.814	0.009	0.009	0.000	0.000	0.000	0.000
499	A	499	ILE	0	-0.054	-0.031	16.237	0.017	0.017	0.000	0.000	0.000	0.000
500	A	500	TYR	0	0.022	0.009	18.976	-0.037	-0.037	0.000	0.000	0.000	0.000
501	A	501	MET	0	0.021	0.009	14.456	0.034	0.034	0.000	0.000	0.000	0.000
502	A	502	ASN	0	-0.008	-0.003	14.664	0.015	0.015	0.000	0.000	0.000	0.000
503	A	503	SER	0	0.034	0.012	13.806	-0.044	-0.044	0.000	0.000	0.000	0.000
504	A	504	TRP	0	-0.002	0.000	10.060	0.198	0.198	0.000	0.000	0.000	0.000
505	A	505	GLN	0	0.069	0.040	2.770	-5.289	-3.474	2.046	-1.379	-2.482	-0.008
506	A	506	SER	0	-0.053	-0.056	6.005	-0.333	-0.333	0.000	0.000	0.000	0.000
507	A	507	ILE	0	-0.014	0.007	6.951	-0.349	-0.349	0.000	0.000	0.000	0.000
508	A	508	ASP	-1	-0.674	-0.790	10.321	-0.043	-0.043	0.000	0.000	0.000	0.000
509	A	509	PHE	0	0.014	0.008	12.607	-0.015	-0.015	0.000	0.000	0.000	0.000
510	A	510	SER	0	0.016	-0.001	15.295	-0.028	-0.028	0.000	0.000	0.000	0.000
511	A	511	GLU	-1	-0.729	-0.851	13.499	0.257	0.257	0.000	0.000	0.000	0.000
512	A	512	THR	0	-0.008	-0.033	16.013	-0.052	-0.052	0.000	0.000	0.000	0.000
513	A	513	ILE	0	-0.040	-0.016	18.583	-0.013	-0.013	0.000	0.000	0.000	0.000
514	A	514	ASN	0	-0.087	-0.048	20.609	-0.028	-0.028	0.000	0.000	0.000	0.000
515	A	515	ALA	0	0.063	0.036	21.480	-0.006	-0.006	0.000	0.000	0.000	0.000
516	A	516	TYR	0	-0.048	-0.056	23.176	-0.010	-0.010	0.000	0.000	0.000	0.000
517	A	517	PHE	0	-0.013	-0.025	24.974	0.003	0.003	0.000	0.000	0.000	0.000
518	A	518	VAL	0	0.005	-0.001	25.905	0.001	0.001	0.000	0.000	0.000	0.000
519	A	519	ALA	0	-0.020	0.015	27.918	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	520	LYS	1	0.899	0.941	29.652	0.020	0.020	0.000	0.000	0.000	0.000
521	A	521	LEU	0	-0.035	-0.030	29.448	0.003	0.003	0.000	0.000	0.000	0.000
522	A	522	LEU	0	-0.027	-0.022	30.162	0.006	0.006	0.000	0.000	0.000	0.000
523	A	523	ASP	-1	-0.875	-0.912	33.539	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	524	ARG	1	0.871	0.932	29.201	0.017	0.017	0.000	0.000	0.000	0.000
525	A	525	ASP	-1	-0.890	-0.941	31.764	-0.052	-0.052	0.000	0.000	0.000	0.000
526	A	526	LEU	0	-0.034	-0.014	26.170	0.000	0.000	0.000	0.000	0.000	0.000
527	A	527	ASN	0	-0.045	-0.039	26.631	-0.011	-0.011	0.000	0.000	0.000	0.000
528	A	528	LEU	0	-0.008	0.008	20.217	-0.018	-0.018	0.000	0.000	0.000	0.000
529	A	529	ASN	0	-0.028	-0.014	24.226	0.017	0.017	0.000	0.000	0.000	0.000
530	A	530	LEU	0	0.011	0.012	19.836	-0.026	-0.026	0.000	0.000	0.000	0.000
531	A	531	PRO	0	0.021	0.006	20.459	0.014	0.014	0.000	0.000	0.000	0.000
532	A	532	PRO	0	0.017	0.016	23.618	0.020	0.020	0.000	0.000	0.000	0.000
533	A	533	VAL	0	0.003	0.002	21.522	0.022	0.022	0.000	0.000	0.000	0.000
534	A	534	ILE	0	0.002	0.019	16.484	-0.040	-0.040	0.000	0.000	0.000	0.000
535	A	535	LEU	0	-0.024	-0.023	17.277	0.052	0.052	0.000	0.000	0.000	0.000
536	A	536	GLN	0	0.093	0.060	10.431	-0.026	-0.026	0.000	0.000	0.000	0.000
537	A	537	GLU	-1	-0.800	-0.884	12.656	-0.549	-0.549	0.000	0.000	0.000	0.000
538	A	538	ASN	0	0.008	-0.001	13.479	0.031	0.031	0.000	0.000	0.000	0.000
539	A	539	SER	0	-0.058	-0.059	14.013	-0.052	-0.052	0.000	0.000	0.000	0.000
540	A	540	LYS	1	0.795	0.887	10.029	0.567	0.567	0.000	0.000	0.000	0.000
541	A	541	ASP	-1	-0.861	-0.939	4.415	0.217	0.407	-0.001	-0.011	-0.178	0.000
542	A	542	GLN	0	-0.058	-0.049	2.524	-4.181	-2.101	1.648	-1.656	-2.073	-0.016
543	A	543	VAL	0	-0.012	0.015	6.442	-0.316	-0.316	0.000	0.000	0.000	0.000
544	A	544	TRP	0	-0.044	-0.035	9.284	0.305	0.305	0.000	0.000	0.000	0.000
545	A	545	THR	0	-0.006	-0.004	12.276	-0.109	-0.109	0.000	0.000	0.000	0.000
546	A	546	MET	0	0.007	0.009	15.599	0.056	0.056	0.000	0.000	0.000	0.000
547	A	547	MET	0	-0.040	-0.011	19.327	-0.006	-0.006	0.000	0.000	0.000	0.000
548	A	548	ASN	0	-0.016	-0.014	22.690	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	549	ASP	-1	-0.790	-0.882	26.377	-0.077	-0.077	0.000	0.000	0.000	0.000
550	A	550	PHE	0	-0.047	-0.015	25.756	-0.011	-0.011	0.000	0.000	0.000	0.000
551	A	551	GLY	0	0.031	-0.008	27.203	0.016	0.016	0.000	0.000	0.000	0.000
552	A	552	ALA	0	-0.049	0.005	28.831	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	553	ASN	0	0.031	0.001	30.720	0.014	0.014	0.000	0.000	0.000	0.000
554	A	554	THR	0	-0.087	-0.029	32.028	0.001	0.001	0.000	0.000	0.000	0.000
555	A	555	GLN	0	0.027	0.000	32.545	0.000	0.000	0.000	0.000	0.000	0.000
556	A	556	ILE	0	-0.025	0.000	31.405	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	557	LYS	1	0.908	0.954	35.147	0.058	0.058	0.000	0.000	0.000	0.000
558	A	558	LEU	0	0.008	0.012	32.763	-0.004	-0.004	0.000	0.000	0.000	0.000
559	A	559	PRO	0	-0.027	-0.012	37.195	0.005	0.005	0.000	0.000	0.000	0.000
560	A	560	LEU	0	0.045	0.015	37.350	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	561	GLY	0	-0.006	0.001	39.930	0.002	0.002	0.000	0.000	0.000	0.000
562	A	562	LYS	1	0.853	0.909	35.762	0.033	0.033	0.000	0.000	0.000	0.000
563	A	563	THR	0	-0.036	-0.021	42.043	-0.002	-0.002	0.000	0.000	0.000	0.000
564	A	564	ALA	0	0.011	-0.004	45.832	0.001	0.001	0.000	0.000	0.000	0.000
565	A	565	VAL	0	-0.027	-0.009	48.831	0.001	0.001	0.000	0.000	0.000	0.000
566	A	566	SER	0	-0.034	-0.004	44.930	0.001	0.001	0.000	0.000	0.000	0.000
567	A	567	PHE	0	0.021	0.006	47.176	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	568	ALA	0	0.005	0.008	44.118	0.000	0.000	0.000	0.000	0.000	0.000
569	A	569	GLN	0	-0.042	-0.034	46.041	0.001	0.001	0.000	0.000	0.000	0.000
570	A	570	PHE	0	-0.018	0.006	43.276	0.001	0.001	0.000	0.000	0.000	0.000
571	A	571	ASP	-1	-0.760	-0.846	46.299	0.025	0.025	0.000	0.000	0.000	0.000
572	A	572	ASN	0	-0.040	-0.005	46.164	0.003	0.003	0.000	0.000	0.000	0.000
573	A	573	ASN	0	-0.089	-0.053	46.563	0.002	0.002	0.000	0.000	0.000	0.000
574	A	574	TYR	0	0.095	0.040	41.127	0.001	0.001	0.000	0.000	0.000	0.000
575	A	575	ASP	-1	-0.799	-0.863	46.824	0.054	0.054	0.000	0.000	0.000	0.000
576	A	576	ASP	-1	-0.836	-0.931	47.657	0.054	0.054	0.000	0.000	0.000	0.000
577	A	577	GLU	-1	-0.946	-0.944	45.914	0.075	0.075	0.000	0.000	0.000	0.000
578	A	578	THR	0	-0.056	-0.081	42.297	0.007	0.007	0.000	0.000	0.000	0.000
579	A	579	PHE	0	0.038	0.034	43.043	0.005	0.005	0.000	0.000	0.000	0.000
580	A	580	LYS	1	0.854	0.920	43.899	-0.057	-0.057	0.000	0.000	0.000	0.000
581	A	581	LYS	1	0.887	0.938	40.586	-0.066	-0.066	0.000	0.000	0.000	0.000
582	A	582	TYR	0	-0.031	-0.038	38.544	0.007	0.007	0.000	0.000	0.000	0.000
583	A	583	SER	0	0.000	-0.006	39.083	0.003	0.003	0.000	0.000	0.000	0.000
584	A	584	LYS	1	0.829	0.917	37.708	-0.107	-0.107	0.000	0.000	0.000	0.000
585	A	585	ASP	-1	-0.853	-0.932	33.868	0.146	0.146	0.000	0.000	0.000	0.000
586	A	586	PHE	0	0.078	0.051	30.925	-0.005	-0.005	0.000	0.000	0.000	0.000
587	A	587	ASN	0	-0.043	-0.028	30.062	-0.002	-0.002	0.000	0.000	0.000	0.000
588	A	588	VAL	0	-0.013	-0.017	32.127	-0.003	-0.003	0.000	0.000	0.000	0.000
589	A	589	PHE	0	0.015	0.022	34.335	-0.005	-0.005	0.000	0.000	0.000	0.000
590	A	590	LYS	1	0.832	0.902	28.392	-0.141	-0.141	0.000	0.000	0.000	0.000
591	A	591	LYS	1	0.793	0.878	29.429	-0.116	-0.116	0.000	0.000	0.000	0.000
592	A	592	ASP	-1	-0.764	-0.853	31.647	0.077	0.077	0.000	0.000	0.000	0.000
593	A	593	LEU	0	-0.003	0.013	33.494	-0.006	-0.006	0.000	0.000	0.000	0.000
594	A	594	PHE	0	0.011	-0.004	27.385	-0.006	-0.006	0.000	0.000	0.000	0.000
595	A	595	GLU	-1	-0.803	-0.864	29.683	0.089	0.089	0.000	0.000	0.000	0.000
596	A	596	ASN	0	-0.079	-0.034	33.026	-0.008	-0.008	0.000	0.000	0.000	0.000
597	A	597	LYS	1	0.762	0.879	36.530	-0.079	-0.079	0.000	0.000	0.000	0.000
598	A	598	ALA	0	-0.015	0.003	38.216	0.004	0.004	0.000	0.000	0.000	0.000
599	A	599	ASN	0	-0.050	-0.033	39.875	-0.002	-0.002	0.000	0.000	0.000	0.000
600	A	600	GLU	-1	-0.844	-0.944	36.720	0.044	0.044	0.000	0.000	0.000	0.000
601	A	601	ALA	0	-0.001	-0.006	40.110	-0.002	-0.002	0.000	0.000	0.000	0.000
602	A	602	VAL	0	-0.003	0.010	34.557	-0.002	-0.002	0.000	0.000	0.000	0.000
603	A	603	ILE	0	-0.053	-0.034	35.939	-0.004	-0.004	0.000	0.000	0.000	0.000
604	A	604	ASP	-1	-0.801	-0.886	31.829	-0.003	-0.003	0.000	0.000	0.000	0.000
605	A	605	LEU	0	-0.055	-0.029	32.344	-0.004	-0.004	0.000	0.000	0.000	0.000
606	A	606	GLU	-1	-0.842	-0.927	30.769	-0.050	-0.050	0.000	0.000	0.000	0.000
607	A	607	LEU	0	0.010	0.019	26.224	0.001	0.001	0.000	0.000	0.000	0.000
608	A	608	PRO	0	-0.033	-0.022	29.758	-0.008	-0.008	0.000	0.000	0.000	0.000
609	A	609	SER	0	-0.025	-0.020	28.666	-0.004	-0.004	0.000	0.000	0.000	0.000
610	A	610	MET	0	-0.049	-0.016	21.624	0.004	0.004	0.000	0.000	0.000	0.000
611	A	611	LEU	0	-0.013	0.005	24.549	0.005	0.005	0.000	0.000	0.000	0.000
612	A	612	THR	0	0.034	0.007	21.703	-0.015	-0.015	0.000	0.000	0.000	0.000
613	A	613	ILE	0	0.020	0.030	24.047	0.003	0.003	0.000	0.000	0.000	0.000
614	A	614	ASN	0	-0.047	-0.056	24.481	0.000	0.000	0.000	0.000	0.000	0.000
615	A	615	GLY	0	0.064	0.032	26.584	0.001	0.001	0.000	0.000	0.000	0.000
616	A	616	PRO	0	0.021	0.029	28.859	0.002	0.002	0.000	0.000	0.000	0.000
617	A	617	VAL	0	-0.032	-0.018	30.052	-0.009	-0.009	0.000	0.000	0.000	0.000
618	A	618	GLU	-1	-0.790	-0.903	32.883	-0.034	-0.034	0.000	0.000	0.000	0.000
619	A	619	LEU	0	-0.023	-0.008	34.800	-0.004	-0.004	0.000	0.000	0.000	0.000
620	A	620	GLU	-1	-0.861	-0.931	38.399	-0.028	-0.028	0.000	0.000	0.000	0.000
621	A	621	LEU	0	0.004	-0.002	40.094	-0.002	-0.002	0.000	0.000	0.000	0.000
622	A	622	ARG	1	0.868	0.926	43.868	0.011	0.011	0.000	0.000	0.000	0.000
623	A	623	LEU	0	-0.021	-0.022	45.256	0.000	0.000	0.000	0.000	0.000	0.000
624	A	624	LYS	1	0.856	0.945	48.565	-0.007	-0.007	0.000	0.000	0.000	0.000
625	A	625	LEU	0	0.040	0.016	49.369	0.001	0.001	0.000	0.000	0.000	0.000
626	A	626	ASN	0	0.034	0.047	52.103	0.000	0.000	0.000	0.000	0.000	0.000
627	A	627	ASP	-1	-0.792	-0.895	53.086	0.025	0.025	0.000	0.000	0.000	0.000
628	A	628	THR	0	-0.086	-0.069	54.755	-0.002	-0.002	0.000	0.000	0.000	0.000
629	A	629	LYS	1	0.839	0.908	52.223	-0.031	-0.031	0.000	0.000	0.000	0.000
630	A	630	GLY	0	0.012	-0.016	48.715	0.001	0.001	0.000	0.000	0.000	0.000
631	A	631	PHE	0	-0.004	0.009	41.565	-0.002	-0.002	0.000	0.000	0.000	0.000
632	A	632	LEU	0	-0.018	0.011	40.986	0.000	0.000	0.000	0.000	0.000	0.000
633	A	633	SER	0	-0.006	-0.019	37.539	0.001	0.001	0.000	0.000	0.000	0.000
634	A	634	ALA	0	-0.002	-0.002	35.683	-0.003	-0.003	0.000	0.000	0.000	0.000
635	A	635	GLN	0	-0.006	-0.023	30.603	0.008	0.008	0.000	0.000	0.000	0.000
636	A	636	ILE	0	0.011	0.011	28.737	-0.006	-0.006	0.000	0.000	0.000	0.000
637	A	637	LEU	0	0.017	0.009	26.428	0.003	0.003	0.000	0.000	0.000	0.000
638	A	638	ASP	-1	-0.777	-0.817	20.986	-0.069	-0.069	0.000	0.000	0.000	0.000
639	A	639	PHE	0	-0.008	-0.016	24.060	0.020	0.020	0.000	0.000	0.000	0.000
640	A	640	GLY	0	0.038	0.018	25.104	-0.018	-0.018	0.000	0.000	0.000	0.000
641	A	641	GLN	0	-0.056	-0.048	21.240	0.009	0.009	0.000	0.000	0.000	0.000
642	A	642	LYS	1	0.801	0.897	17.668	0.070	0.070	0.000	0.000	0.000	0.000
643	A	643	LYS	1	0.874	0.926	12.534	-0.022	-0.022	0.000	0.000	0.000	0.000
644	A	644	ARG	1	0.773	0.866	15.108	-0.101	-0.101	0.000	0.000	0.000	0.000
645	A	645	LEU	0	0.027	0.025	10.346	0.064	0.064	0.000	0.000	0.000	0.000
646	A	646	GLU	-1	-0.808	-0.893	14.120	0.563	0.563	0.000	0.000	0.000	0.000
647	A	647	ASP	-1	-0.814	-0.898	15.783	0.272	0.272	0.000	0.000	0.000	0.000
648	A	648	LYS	1	0.787	0.869	16.411	-0.347	-0.347	0.000	0.000	0.000	0.000
649	A	649	VAL	0	0.009	0.017	11.773	0.021	0.021	0.000	0.000	0.000	0.000
650	A	650	ARG	1	0.865	0.918	10.259	-1.117	-1.117	0.000	0.000	0.000	0.000
651	A	651	VAL	0	-0.001	-0.005	10.100	0.116	0.116	0.000	0.000	0.000	0.000
652	A	652	LYS	1	0.793	0.919	2.286	-5.169	-4.576	0.755	-0.366	-0.982	0.003
653	A	653	ASP	-1	-0.833	-0.926	6.722	3.987	3.987	0.000	0.000	0.000	0.000
654	A	654	PHE	0	-0.067	-0.045	9.613	-0.269	-0.269	0.000	0.000	0.000	0.000
655	A	655	LYS	1	0.817	0.874	13.448	-0.736	-0.736	0.000	0.000	0.000	0.000
656	A	656	VAL	0	0.043	0.038	9.988	-0.102	-0.102	0.000	0.000	0.000	0.000
657	A	657	LEU	0	-0.019	0.019	11.951	-0.080	-0.080	0.000	0.000	0.000	0.000
658	A	658	ASP	-1	-0.711	-0.866	14.871	0.312	0.312	0.000	0.000	0.000	0.000
659	A	659	ARG	1	0.776	0.883	16.606	-0.524	-0.524	0.000	0.000	0.000	0.000
660	A	660	GLY	0	-0.046	-0.046	20.925	-0.049	-0.049	0.000	0.000	0.000	0.000
661	A	661	ARG	1	0.834	0.919	22.549	-0.183	-0.183	0.000	0.000	0.000	0.000
662	A	662	ASN	0	-0.076	-0.034	21.837	0.010	0.010	0.000	0.000	0.000	0.000
663	A	663	PHE	0	-0.056	-0.025	22.410	-0.020	-0.020	0.000	0.000	0.000	0.000
664	A	664	MET	0	-0.030	-0.025	21.963	0.024	0.024	0.000	0.000	0.000	0.000
665	A	665	LEU	0	0.003	0.021	18.456	0.015	0.015	0.000	0.000	0.000	0.000
666	A	666	ASP	-1	-0.799	-0.880	17.013	0.601	0.601	0.000	0.000	0.000	0.000
667	A	667	ASP	-1	-0.844	-0.910	14.017	0.954	0.954	0.000	0.000	0.000	0.000
668	A	668	LEU	0	0.017	0.041	6.849	-0.126	-0.126	0.000	0.000	0.000	0.000
669	A	669	VAL	0	-0.036	-0.022	9.786	0.201	0.201	0.000	0.000	0.000	0.000
670	A	670	GLU	-1	-0.725	-0.850	5.977	0.686	0.686	0.000	0.000	0.000	0.000
671	A	671	LEU	0	-0.008	0.008	8.703	0.022	0.022	0.000	0.000	0.000	0.000
672	A	672	PRO	0	-0.028	0.010	9.208	-0.019	-0.019	0.000	0.000	0.000	0.000
673	A	673	LEU	0	0.021	0.004	9.307	-0.188	-0.188	0.000	0.000	0.000	0.000
674	A	674	VAL	0	-0.011	-0.011	10.908	0.140	0.140	0.000	0.000	0.000	0.000
675	A	675	GLU	-1	-0.870	-0.921	14.073	-0.012	-0.012	0.000	0.000	0.000	0.000
676	A	676	SER	0	0.003	0.018	17.053	0.024	0.024	0.000	0.000	0.000	0.000
677	A	677	PRO	0	0.057	0.027	20.198	-0.028	-0.028	0.000	0.000	0.000	0.000
678	A	678	TYR	0	-0.064	-0.068	22.999	-0.018	-0.018	0.000	0.000	0.000	0.000
679	A	679	GLN	0	-0.043	-0.028	17.806	-0.005	-0.005	0.000	0.000	0.000	0.000
680	A	680	LEU	0	-0.017	0.004	22.673	-0.021	-0.021	0.000	0.000	0.000	0.000
681	A	681	VAL	0	-0.032	-0.013	23.056	0.001	0.001	0.000	0.000	0.000	0.000
682	A	682	THR	0	-0.020	-0.046	24.902	-0.001	-0.001	0.000	0.000	0.000	0.000
683	A	683	LYS	1	0.881	0.955	28.154	-0.081	-0.081	0.000	0.000	0.000	0.000
684	A	684	GLY	0	0.035	0.014	31.431	-0.004	-0.004	0.000	0.000	0.000	0.000
685	A	685	PHE	0	-0.011	-0.007	34.269	0.002	0.002	0.000	0.000	0.000	0.000
686	A	686	THR	0	0.013	0.004	38.449	-0.003	-0.003	0.000	0.000	0.000	0.000
687	A	687	ASN	0	0.024	0.016	41.977	-0.001	-0.001	0.000	0.000	0.000	0.000
688	A	688	LEU	0	-0.010	-0.008	45.535	-0.003	-0.003	0.000	0.000	0.000	0.000
689	A	689	GLN	0	-0.003	-0.006	47.775	-0.001	-0.001	0.000	0.000	0.000	0.000
690	A	690	ASN	0	-0.065	-0.035	46.201	0.000	0.000	0.000	0.000	0.000	0.000
691	A	691	GLN	0	-0.006	-0.001	46.297	-0.003	-0.003	0.000	0.000	0.000	0.000
692	A	692	SER	0	-0.009	-0.022	45.595	-0.002	-0.002	0.000	0.000	0.000	0.000
693	A	693	LEU	0	-0.004	-0.006	41.361	0.003	0.003	0.000	0.000	0.000	0.000
694	A	694	LEU	0	0.012	0.011	45.919	0.002	0.002	0.000	0.000	0.000	0.000
695	A	695	THR	0	-0.008	0.017	49.379	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	696	VAL	0	0.012	0.023	50.338	-0.001	-0.001	0.000	0.000	0.000	0.000
697	A	697	SER	0	0.011	0.001	52.170	-0.001	-0.001	0.000	0.000	0.000	0.000
698	A	698	ASP	-1	-0.799	-0.899	54.019	0.012	0.012	0.000	0.000	0.000	0.000
699	A	699	LEU	0	-0.024	0.011	51.285	-0.002	-0.002	0.000	0.000	0.000	0.000
700	A	700	LYS	1	0.798	0.870	55.160	-0.008	-0.008	0.000	0.000	0.000	0.000
701	A	701	ALA	0	0.055	0.050	55.655	0.000	0.000	0.000	0.000	0.000	0.000
702	A	702	ASP	-1	-0.918	-0.989	55.634	0.009	0.009	0.000	0.000	0.000	0.000
703	A	703	GLU	-1	-0.959	-0.979	56.544	0.000	0.000	0.000	0.000	0.000	0.000
704	A	704	TRP	0	-0.062	-0.039	49.579	0.000	0.000	0.000	0.000	0.000	0.000
705	A	705	PHE	0	0.042	0.020	48.675	-0.001	-0.001	0.000	0.000	0.000	0.000
706	A	706	THR	0	-0.024	-0.029	47.856	-0.001	-0.001	0.000	0.000	0.000	0.000
707	A	707	ILE	0	0.008	0.014	43.743	0.001	0.001	0.000	0.000	0.000	0.000
708	A	708	LYS	1	0.808	0.895	40.979	0.028	0.028	0.000	0.000	0.000	0.000
709	A	709	PHE	0	0.011	0.013	37.720	0.001	0.001	0.000	0.000	0.000	0.000
710	A	710	GLU	-1	-0.914	-0.957	35.236	-0.023	-0.023	0.000	0.000	0.000	0.000
711	A	711	LEU	0	-0.059	-0.014	32.385	0.007	0.007	0.000	0.000	0.000	0.000
712	A	712	GLN	0	0.005	-0.030	29.342	-0.009	-0.009	0.000	0.000	0.000	0.000
713	A	713	PRO	0	-0.047	0.009	28.786	-0.007	-0.007	0.000	0.000	0.000	0.000
714	A	714	THR	0	0.007	-0.009	23.797	0.004	0.004	0.000	0.000	0.000	0.000
715	A	715	ILE	0	0.042	0.020	21.508	-0.013	-0.013	0.000	0.000	0.000	0.000
716	A	716	TYR	0	-0.035	-0.035	19.455	-0.004	-0.004	0.000	0.000	0.000	0.000
717	A	717	HIS	1	0.833	0.898	18.767	0.266	0.266	0.000	0.000	0.000	0.000
718	A	718	LEU	0	0.025	0.017	20.383	0.013	0.013	0.000	0.000	0.000	0.000
719	A	719	GLU	-1	-0.772	-0.884	20.212	-0.300	-0.300	0.000	0.000	0.000	0.000
720	A	720	LYS	1	0.926	0.953	22.104	0.264	0.264	0.000	0.000	0.000	0.000
721	A	721	ALA	0	-0.062	-0.031	24.430	0.006	0.006	0.000	0.000	0.000	0.000
722	A	722	ASP	-1	-0.782	-0.864	22.283	-0.112	-0.112	0.000	0.000	0.000	0.000
723	A	723	LYS	1	0.857	0.917	25.445	0.066	0.066	0.000	0.000	0.000	0.000
724	A	724	LEU	0	-0.002	0.005	26.626	0.005	0.005	0.000	0.000	0.000	0.000
725	A	725	ARG	1	0.854	0.919	28.977	-0.024	-0.024	0.000	0.000	0.000	0.000
726	A	726	VAL	0	0.004	0.001	30.909	0.006	0.006	0.000	0.000	0.000	0.000
727	A	727	ILE	0	0.002	0.006	31.828	0.001	0.001	0.000	0.000	0.000	0.000
728	A	728	LEU	0	-0.013	-0.007	35.340	0.000	0.000	0.000	0.000	0.000	0.000
729	A	729	TYR	0	0.025	-0.027	35.403	0.001	0.001	0.000	0.000	0.000	0.000
730	A	730	SER	0	0.059	0.012	40.599	-0.002	-0.002	0.000	0.000	0.000	0.000
731	A	731	THR	0	-0.026	0.008	41.138	0.001	0.001	0.000	0.000	0.000	0.000
732	A	732	ASP	-1	-0.755	-0.848	35.533	0.074	0.074	0.000	0.000	0.000	0.000
733	A	733	PHE	0	-0.009	-0.008	37.684	0.002	0.002	0.000	0.000	0.000	0.000
734	A	734	GLU	-1	-0.841	-0.909	30.675	0.125	0.125	0.000	0.000	0.000	0.000
735	A	735	HIS	0	-0.020	-0.015	31.907	0.005	0.005	0.000	0.000	0.000	0.000
736	A	736	THR	0	-0.012	0.003	36.708	-0.003	-0.003	0.000	0.000	0.000	0.000
737	A	737	VAL	0	0.002	-0.003	40.433	0.004	0.004	0.000	0.000	0.000	0.000
738	A	738	ARG	1	0.811	0.893	38.411	-0.088	-0.088	0.000	0.000	0.000	0.000
739	A	739	ASP	-1	-0.694	-0.829	44.500	0.038	0.038	0.000	0.000	0.000	0.000
740	A	740	ASN	0	-0.017	-0.010	46.983	0.000	0.000	0.000	0.000	0.000	0.000
741	A	741	ARG	1	0.734	0.841	48.999	-0.032	-0.032	0.000	0.000	0.000	0.000
742	A	742	LYS	1	0.905	0.937	51.092	-0.035	-0.035	0.000	0.000	0.000	0.000
743	A	743	VAL	0	0.016	0.026	50.601	-0.001	-0.001	0.000	0.000	0.000	0.000
744	A	744	THR	0	-0.025	-0.024	50.002	0.002	0.002	0.000	0.000	0.000	0.000
745	A	745	TYR	0	-0.054	-0.044	45.762	-0.002	-0.002	0.000	0.000	0.000	0.000
746	A	746	GLU	-1	-0.849	-0.932	48.095	0.005	0.005	0.000	0.000	0.000	0.000
747	A	747	ILE	0	0.023	0.006	43.185	-0.001	-0.001	0.000	0.000	0.000	0.000
748	A	748	ASP	-1	-0.766	-0.852	46.902	-0.015	-0.015	0.000	0.000	0.000	0.000
749	A	749	LEU	0	0.016	0.016	41.822	-0.002	-0.002	0.000	0.000	0.000	0.000
750	A	750	SER	0	-0.056	-0.041	43.762	-0.004	-0.004	0.000	0.000	0.000	0.000
751	A	751	GLN	0	-0.064	-0.038	45.722	-0.004	-0.004	0.000	0.000	0.000	0.000
752	A	752	SER	0	0.020	0.008	42.414	-0.002	-0.002	0.000	0.000	0.000	0.000
753	A	753	LYS	1	0.809	0.900	40.110	0.030	0.030	0.000	0.000	0.000	0.000
754	A	754	LEU	0	0.032	0.038	32.543	0.004	0.004	0.000	0.000	0.000	0.000
755	A	755	ILE	0	-0.056	-0.033	35.924	-0.008	-0.008	0.000	0.000	0.000	0.000
756	A	756	ILE	0	0.029	0.017	29.456	0.004	0.004	0.000	0.000	0.000	0.000
757	A	757	PRO	0	0.040	0.036	30.496	-0.009	-0.009	0.000	0.000	0.000	0.000
758	A	758	ILE	0	-0.025	-0.032	28.054	-0.003	-0.003	0.000	0.000	0.000	0.000
759	A	759	GLU	-1	-0.787	-0.906	24.404	-0.169	-0.169	0.000	0.000	0.000	0.000
760	A	760	SER	0	-0.034	-0.007	26.981	-0.010	-0.010	0.000	0.000	0.000	0.000
761	A	761	VAL	0	0.028	0.009	23.766	-0.003	-0.003	0.000	0.000	0.000	0.000
762	A	762	LYS	1	0.836	0.909	26.778	0.145	0.145	0.000	0.000	0.000	0.000
763	A	763	ASN	0	0.033	0.033	25.092	-0.028	-0.028	0.000	0.000	0.000	0.000

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