FMO DATABASE

FMODB ID: KGQ43

Calculation Name: 5IPW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IPW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WXR2

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	633
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15027789.645904
FMO2-HF: Nuclear repulsion	14774549.104101
FMO2-HF: Total energy	-253240.541803
FMO2-MP2: Total energy	-253989.669751

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:27:GLY)

Summations of interaction energy for fragment #1(A:27:GLY)

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.
-10.736	-7.23	9.2	-6.238	-6.467	-0.042

Interaction energy analysis for fragmet #1(A:27:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.016

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	29	MET	0	0.006	0.013	3.692	-0.906	0.836	-0.007	-1.051	-0.685	0.003
4	A	30	GLY	0	-0.009	0.000	6.533	0.311	0.311	0.000	0.000	0.000	0.000
5	A	31	ALA	0	0.018	0.005	9.970	0.094	0.094	0.000	0.000	0.000	0.000
6	A	32	THR	0	0.038	0.005	12.777	0.080	0.080	0.000	0.000	0.000	0.000
7	A	33	PRO	0	0.030	0.012	13.924	-0.068	-0.068	0.000	0.000	0.000	0.000
8	A	34	GLU	-1	-0.871	-0.925	14.909	-0.363	-0.363	0.000	0.000	0.000	0.000
9	A	35	GLU	-1	-0.819	-0.900	14.397	-0.520	-0.520	0.000	0.000	0.000	0.000
10	A	36	TYR	0	0.003	-0.009	10.421	-0.061	-0.061	0.000	0.000	0.000	0.000
11	A	37	TYR	0	0.015	0.012	13.045	0.043	0.043	0.000	0.000	0.000	0.000
12	A	38	LYS	1	0.750	0.840	16.379	0.466	0.466	0.000	0.000	0.000	0.000
13	A	39	ALA	0	-0.015	0.010	13.044	0.028	0.028	0.000	0.000	0.000	0.000
14	A	40	THR	0	-0.044	-0.036	11.059	0.015	0.015	0.000	0.000	0.000	0.000
15	A	41	GLY	0	-0.028	-0.004	14.420	0.064	0.064	0.000	0.000	0.000	0.000
16	A	42	LYS	1	0.794	0.879	12.360	0.418	0.418	0.000	0.000	0.000	0.000
17	A	43	LYS	1	0.880	0.936	16.283	0.262	0.262	0.000	0.000	0.000	0.000
18	A	44	ILE	0	0.021	0.031	11.734	0.021	0.021	0.000	0.000	0.000	0.000
19	A	45	THR	0	-0.053	-0.034	16.180	0.001	0.001	0.000	0.000	0.000	0.000
20	A	46	GLU	-1	-0.919	-0.938	18.389	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	47	TYR	0	-0.004	-0.009	15.570	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	48	HIS	0	-0.007	-0.006	16.037	0.047	0.047	0.000	0.000	0.000	0.000
23	A	49	GLU	-1	-0.740	-0.847	16.432	0.019	0.019	0.000	0.000	0.000	0.000
24	A	50	SER	0	-0.003	-0.028	17.902	0.010	0.010	0.000	0.000	0.000	0.000
25	A	51	PRO	0	0.044	0.007	19.065	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	52	MET	0	-0.044	-0.004	20.981	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	53	LEU	0	-0.027	-0.011	19.190	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	54	THR	0	0.006	-0.010	23.024	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	55	LYS	1	0.926	0.977	24.822	-0.088	-0.088	0.000	0.000	0.000	0.000
30	A	56	LEU	0	-0.026	-0.013	24.862	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	57	VAL	0	-0.031	-0.002	25.526	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	58	GLU	-1	-0.957	-0.976	28.380	0.045	0.045	0.000	0.000	0.000	0.000
33	A	59	GLU	-1	-0.913	-0.956	30.811	0.059	0.059	0.000	0.000	0.000	0.000
34	A	60	GLY	0	-0.024	-0.009	31.809	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	61	LYS	1	0.785	0.871	29.992	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	62	LEU	0	-0.002	0.005	23.817	0.001	0.001	0.000	0.000	0.000	0.000
37	A	63	PRO	0	0.014	0.015	25.619	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	64	PRO	0	0.052	0.030	25.112	0.010	0.010	0.000	0.000	0.000	0.000
39	A	65	VAL	0	0.042	0.025	18.305	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	66	GLU	-1	-0.877	-0.961	20.628	-0.090	-0.090	0.000	0.000	0.000	0.000
41	A	67	GLN	0	-0.035	-0.015	22.210	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	68	ARG	1	0.733	0.843	20.297	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	69	LEU	0	0.022	0.025	15.651	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	70	PRO	0	-0.042	-0.006	16.779	0.012	0.012	0.000	0.000	0.000	0.000
45	A	71	GLU	-1	-0.819	-0.901	19.249	-0.180	-0.180	0.000	0.000	0.000	0.000
46	A	72	GLU	-1	-0.804	-0.865	17.279	-0.395	-0.395	0.000	0.000	0.000	0.000
47	A	73	PRO	0	0.025	0.030	13.464	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	74	LEU	0	-0.028	-0.011	8.329	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	75	VAL	0	0.009	0.010	8.423	0.087	0.087	0.000	0.000	0.000	0.000
50	A	76	VAL	0	0.020	-0.007	3.777	-0.515	-0.412	0.001	-0.026	-0.078	0.000
51	A	77	GLN	0	-0.025	-0.007	3.969	0.421	0.853	0.001	-0.164	-0.269	0.000
52	A	78	PRO	0	0.001	-0.011	1.988	-7.256	-8.071	5.919	-2.853	-2.252	-0.037
53	A	79	VAL	0	-0.013	-0.013	2.526	-2.546	-1.123	3.220	-2.177	-2.466	-0.009
54	A	80	GLU	-1	-0.876	-0.910	3.348	-0.775	-1.014	0.033	0.269	-0.062	0.000
55	A	81	LYS	1	0.835	0.895	6.753	-1.366	-1.366	0.000	0.000	0.000	0.000
56	A	82	VAL	0	0.027	0.018	8.364	0.228	0.228	0.000	0.000	0.000	0.000
57	A	83	GLY	0	-0.013	-0.008	9.910	0.059	0.059	0.000	0.000	0.000	0.000
58	A	84	GLN	0	-0.028	-0.023	11.265	-0.111	-0.111	0.000	0.000	0.000	0.000
59	A	85	PHE	0	-0.003	0.011	14.474	0.079	0.079	0.000	0.000	0.000	0.000
60	A	86	GLY	0	0.027	0.030	16.094	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	87	GLY	0	-0.006	-0.010	17.500	0.056	0.056	0.000	0.000	0.000	0.000
62	A	88	THR	0	-0.038	-0.041	19.917	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	89	TRP	0	-0.022	-0.008	12.538	0.025	0.025	0.000	0.000	0.000	0.000
64	A	90	ARG	1	0.794	0.878	18.699	-0.393	-0.393	0.000	0.000	0.000	0.000
65	A	91	ARG	1	0.865	0.930	15.775	-0.454	-0.454	0.000	0.000	0.000	0.000
66	A	92	VAL	0	-0.006	0.007	21.251	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	93	TRP	0	0.009	0.002	23.089	0.028	0.028	0.000	0.000	0.000	0.000
68	A	94	LYS	1	0.838	0.891	25.083	-0.205	-0.205	0.000	0.000	0.000	0.000
69	A	95	GLY	0	0.035	0.026	27.500	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	96	PRO	0	0.099	0.039	27.267	0.010	0.010	0.000	0.000	0.000	0.000
71	A	97	SER	0	-0.028	-0.010	27.620	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	98	ASP	-1	-0.782	-0.858	24.016	0.222	0.222	0.000	0.000	0.000	0.000
73	A	99	ARG	1	0.824	0.896	23.004	-0.058	-0.058	0.000	0.000	0.000	0.000
74	A	100	TRP	0	0.039	0.002	20.767	0.018	0.018	0.000	0.000	0.000	0.000
75	A	101	GLY	0	-0.032	-0.035	18.893	0.020	0.020	0.000	0.000	0.000	0.000
76	A	102	ILE	0	-0.017	0.008	18.082	0.056	0.056	0.000	0.000	0.000	0.000
77	A	103	SER	0	0.030	-0.012	17.203	0.016	0.016	0.000	0.000	0.000	0.000
78	A	104	LYS	1	0.830	0.920	14.552	-0.196	-0.196	0.000	0.000	0.000	0.000
79	A	105	LEU	0	-0.065	-0.030	12.755	0.114	0.114	0.000	0.000	0.000	0.000
80	A	106	ILE	0	-0.032	-0.017	13.098	0.023	0.023	0.000	0.000	0.000	0.000
81	A	107	GLU	-1	-0.749	-0.803	14.298	0.018	0.018	0.000	0.000	0.000	0.000
82	A	108	VAL	0	-0.010	-0.002	12.243	0.007	0.007	0.000	0.000	0.000	0.000
83	A	109	LYS	1	0.793	0.897	12.687	0.100	0.100	0.000	0.000	0.000	0.000
84	A	110	LEU	0	0.014	0.008	13.880	-0.052	-0.052	0.000	0.000	0.000	0.000
85	A	111	ALA	0	0.017	0.011	12.556	-0.059	-0.059	0.000	0.000	0.000	0.000
86	A	112	PHE	0	0.002	-0.002	8.597	0.145	0.145	0.000	0.000	0.000	0.000
87	A	113	TRP	0	0.054	0.010	10.073	-0.081	-0.081	0.000	0.000	0.000	0.000
88	A	114	ASP	-1	-0.804	-0.915	7.186	-1.064	-1.064	0.000	0.000	0.000	0.000
89	A	115	LYS	1	0.883	0.941	4.718	-0.885	-0.819	-0.001	-0.005	-0.059	0.000
90	A	116	GLU	-1	-0.854	-0.916	7.263	-0.155	-0.155	0.000	0.000	0.000	0.000
91	A	117	GLY	0	0.019	0.007	10.687	0.116	0.116	0.000	0.000	0.000	0.000
92	A	118	GLY	0	0.010	-0.014	12.623	0.072	0.072	0.000	0.000	0.000	0.000
93	A	119	LYS	1	0.897	0.966	10.592	1.188	1.188	0.000	0.000	0.000	0.000
94	A	120	LEU	0	0.019	0.015	11.741	-0.066	-0.066	0.000	0.000	0.000	0.000
95	A	121	VAL	0	-0.045	-0.024	6.734	-0.139	-0.139	0.000	0.000	0.000	0.000
96	A	122	PRO	0	-0.022	-0.005	9.970	0.131	0.131	0.000	0.000	0.000	0.000
97	A	123	GLY	0	0.048	0.020	9.641	-0.175	-0.175	0.000	0.000	0.000	0.000
98	A	124	LEU	0	-0.015	-0.003	11.842	0.011	0.011	0.000	0.000	0.000	0.000
99	A	125	ALA	0	-0.039	-0.012	15.204	0.049	0.049	0.000	0.000	0.000	0.000
100	A	126	LYS	1	0.822	0.901	14.524	0.276	0.276	0.000	0.000	0.000	0.000
101	A	127	SER	0	-0.004	-0.010	15.093	-0.088	-0.088	0.000	0.000	0.000	0.000
102	A	128	TRP	0	0.010	-0.008	13.188	0.029	0.029	0.000	0.000	0.000	0.000
103	A	129	GLU	-1	-0.886	-0.918	19.753	-0.276	-0.276	0.000	0.000	0.000	0.000
104	A	130	VAL	0	0.003	-0.005	22.157	0.011	0.011	0.000	0.000	0.000	0.000
105	A	131	LEU	0	0.005	0.008	24.858	0.004	0.004	0.000	0.000	0.000	0.000
106	A	132	GLU	-1	-0.883	-0.944	28.642	-0.125	-0.125	0.000	0.000	0.000	0.000
107	A	133	ASN	0	-0.033	-0.021	29.782	0.007	0.007	0.000	0.000	0.000	0.000
108	A	134	GLY	0	0.110	0.052	27.070	0.005	0.005	0.000	0.000	0.000	0.000
109	A	135	ARG	1	0.839	0.932	27.905	0.123	0.123	0.000	0.000	0.000	0.000
110	A	136	VAL	0	-0.002	-0.003	28.735	0.007	0.007	0.000	0.000	0.000	0.000
111	A	137	TYR	0	-0.015	-0.029	22.611	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	138	ILE	0	-0.003	0.004	24.010	0.020	0.020	0.000	0.000	0.000	0.000
113	A	139	PHE	0	-0.009	-0.015	18.510	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	140	HIS	0	-0.028	-0.020	20.052	0.023	0.023	0.000	0.000	0.000	0.000
115	A	141	LEU	0	-0.012	-0.005	19.019	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	142	ARG	1	0.767	0.857	13.628	0.561	0.561	0.000	0.000	0.000	0.000
117	A	143	LYS	1	0.859	0.910	19.128	0.197	0.197	0.000	0.000	0.000	0.000
118	A	144	GLY	0	0.043	0.023	21.446	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	145	VAL	0	-0.032	-0.007	17.913	0.013	0.013	0.000	0.000	0.000	0.000
120	A	146	LYS	1	0.791	0.896	20.574	0.122	0.122	0.000	0.000	0.000	0.000
121	A	147	TRP	0	0.011	0.013	20.968	0.001	0.001	0.000	0.000	0.000	0.000
122	A	148	SER	0	-0.002	0.001	21.287	0.002	0.002	0.000	0.000	0.000	0.000
123	A	149	ASP	-1	-0.819	-0.906	22.804	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	150	GLY	0	-0.004	-0.009	25.346	0.003	0.003	0.000	0.000	0.000	0.000
125	A	151	ALA	0	-0.051	-0.011	26.261	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	152	PRO	0	-0.022	-0.016	25.490	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	153	TYR	0	-0.039	-0.038	19.578	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	154	THR	0	-0.043	-0.026	23.952	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	155	ALA	0	0.051	0.009	24.870	0.003	0.003	0.000	0.000	0.000	0.000
130	A	156	HIS	0	-0.048	-0.048	25.776	0.008	0.008	0.000	0.000	0.000	0.000
131	A	157	ASP	-1	-0.749	-0.875	24.796	-0.076	-0.076	0.000	0.000	0.000	0.000
132	A	158	ILE	0	-0.016	-0.004	21.759	0.010	0.010	0.000	0.000	0.000	0.000
133	A	159	VAL	0	-0.011	-0.003	25.337	0.009	0.009	0.000	0.000	0.000	0.000
134	A	160	PHE	0	0.010	0.003	28.959	0.008	0.008	0.000	0.000	0.000	0.000
135	A	161	TRP	0	0.045	0.025	23.419	0.000	0.000	0.000	0.000	0.000	0.000
136	A	162	VAL	0	0.002	-0.007	26.159	0.007	0.007	0.000	0.000	0.000	0.000
137	A	163	ASN	0	-0.074	-0.040	28.565	0.006	0.006	0.000	0.000	0.000	0.000
138	A	164	ASP	-1	-0.761	-0.848	31.798	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	165	ILE	0	-0.013	0.012	28.315	0.007	0.007	0.000	0.000	0.000	0.000
140	A	166	VAL	0	-0.017	0.006	27.044	0.005	0.005	0.000	0.000	0.000	0.000
141	A	167	GLY	0	0.034	0.006	30.408	0.003	0.003	0.000	0.000	0.000	0.000
142	A	168	ASN	0	-0.075	-0.043	33.467	0.006	0.006	0.000	0.000	0.000	0.000
143	A	169	ASP	-1	-0.855	-0.928	35.132	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	170	ASP	-1	-0.869	-0.919	37.786	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	171	ILE	0	-0.035	-0.019	32.048	0.004	0.004	0.000	0.000	0.000	0.000
146	A	172	THR	0	-0.050	-0.031	30.942	0.006	0.006	0.000	0.000	0.000	0.000
147	A	173	PRO	0	0.002	0.003	33.694	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	174	SER	0	-0.030	-0.010	32.701	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	175	LYS	1	0.822	0.923	31.760	0.033	0.033	0.000	0.000	0.000	0.000
150	A	176	PRO	0	0.023	0.024	26.984	0.004	0.004	0.000	0.000	0.000	0.000
151	A	177	ASP	-1	-0.757	-0.877	26.275	-0.083	-0.083	0.000	0.000	0.000	0.000
152	A	178	TRP	0	-0.026	-0.034	24.825	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	179	TYR	0	0.004	-0.013	27.786	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	180	ASN	0	-0.026	-0.015	30.640	0.004	0.004	0.000	0.000	0.000	0.000
155	A	181	ILE	0	-0.088	-0.029	29.524	0.002	0.002	0.000	0.000	0.000	0.000
156	A	182	GLY	0	0.042	0.024	31.971	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	183	VAL	0	-0.013	-0.001	28.613	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	184	LYS	1	0.867	0.928	31.705	0.103	0.103	0.000	0.000	0.000	0.000
159	A	185	VAL	0	0.012	0.000	26.928	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	186	GLU	-1	-0.849	-0.911	29.326	-0.100	-0.100	0.000	0.000	0.000	0.000
161	A	187	ALA	0	0.024	0.015	28.604	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	188	LEU	0	-0.050	-0.023	28.794	0.009	0.009	0.000	0.000	0.000	0.000
163	A	189	ASP	-1	-0.816	-0.892	27.746	-0.172	-0.172	0.000	0.000	0.000	0.000
164	A	190	ASP	-1	-0.854	-0.918	27.896	-0.120	-0.120	0.000	0.000	0.000	0.000
165	A	191	TYR	0	-0.012	-0.015	22.971	0.001	0.001	0.000	0.000	0.000	0.000
166	A	192	THR	0	-0.021	-0.008	23.476	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	193	VAL	0	-0.003	-0.005	22.843	0.021	0.021	0.000	0.000	0.000	0.000
168	A	194	LYS	1	0.826	0.895	24.957	0.109	0.109	0.000	0.000	0.000	0.000
169	A	195	PHE	0	-0.001	-0.011	23.368	0.014	0.014	0.000	0.000	0.000	0.000
170	A	196	GLU	-1	-0.866	-0.926	27.492	-0.124	-0.124	0.000	0.000	0.000	0.000
171	A	197	PHE	0	0.002	0.006	26.030	0.008	0.008	0.000	0.000	0.000	0.000
172	A	198	SER	0	-0.012	-0.005	31.635	0.000	0.000	0.000	0.000	0.000	0.000
173	A	199	LYS	1	0.888	0.934	32.952	0.091	0.091	0.000	0.000	0.000	0.000
174	A	200	PRO	0	-0.014	-0.010	30.765	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	201	TYR	0	0.040	0.012	26.263	0.008	0.008	0.000	0.000	0.000	0.000
176	A	202	GLY	0	0.067	0.060	25.292	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	203	LEU	0	0.020	0.007	23.127	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	204	PHE	0	-0.031	-0.004	22.235	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	205	LEU	0	0.033	0.013	18.519	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	206	LEU	0	0.027	0.007	17.602	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	207	LYS	1	0.830	0.915	18.237	0.125	0.125	0.000	0.000	0.000	0.000
182	A	208	VAL	0	-0.023	0.000	15.944	0.019	0.019	0.000	0.000	0.000	0.000
183	A	209	PRO	0	0.005	0.002	12.851	0.012	0.012	0.000	0.000	0.000	0.000
184	A	210	TYR	0	-0.059	-0.030	14.383	0.042	0.042	0.000	0.000	0.000	0.000
185	A	211	GLY	0	0.014	0.008	16.973	0.038	0.038	0.000	0.000	0.000	0.000
186	A	212	GLY	0	0.009	-0.004	17.876	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	213	PHE	0	0.010	-0.006	19.197	0.001	0.001	0.000	0.000	0.000	0.000
188	A	214	THR	0	0.003	0.019	16.631	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	215	GLY	0	0.011	0.010	19.703	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	216	ALA	0	-0.019	-0.008	22.495	0.009	0.009	0.000	0.000	0.000	0.000
191	A	217	PRO	0	0.025	0.026	24.688	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	218	ALA	0	0.012	-0.005	26.879	0.009	0.009	0.000	0.000	0.000	0.000
193	A	219	HIS	0	-0.090	-0.073	26.954	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	220	TYR	0	-0.005	0.013	29.452	0.004	0.004	0.000	0.000	0.000	0.000
195	A	221	LEU	0	0.047	0.015	28.040	0.005	0.005	0.000	0.000	0.000	0.000
196	A	222	LYS	1	0.907	0.969	32.226	0.056	0.056	0.000	0.000	0.000	0.000
197	A	223	GLN	0	-0.030	0.002	34.432	0.002	0.002	0.000	0.000	0.000	0.000
198	A	224	PHE	0	0.030	0.010	33.865	0.004	0.004	0.000	0.000	0.000	0.000
199	A	225	HIS	0	0.036	0.008	34.569	0.002	0.002	0.000	0.000	0.000	0.000
200	A	226	PRO	0	0.061	0.031	37.869	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	227	LYS	1	0.742	0.880	35.977	0.049	0.049	0.000	0.000	0.000	0.000
202	A	228	TYR	0	-0.104	-0.104	34.925	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	229	THR	0	-0.031	-0.002	39.268	0.000	0.000	0.000	0.000	0.000	0.000
204	A	230	PRO	0	-0.008	-0.001	41.881	0.000	0.000	0.000	0.000	0.000	0.000
205	A	231	MET	0	0.087	0.049	43.310	0.001	0.001	0.000	0.000	0.000	0.000
206	A	232	GLU	-1	-0.845	-0.926	45.438	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	233	GLU	-1	-0.874	-0.934	44.082	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	234	ILE	0	-0.036	-0.009	40.082	0.002	0.002	0.000	0.000	0.000	0.000
209	A	235	GLU	-1	-0.901	-0.967	42.584	0.003	0.003	0.000	0.000	0.000	0.000
210	A	236	LYS	1	0.732	0.842	45.347	0.003	0.003	0.000	0.000	0.000	0.000
211	A	237	LYS	1	0.771	0.897	39.173	0.003	0.003	0.000	0.000	0.000	0.000
212	A	238	MET	0	-0.037	0.013	40.935	0.003	0.003	0.000	0.000	0.000	0.000
213	A	239	VAL	0	-0.002	-0.002	40.956	0.000	0.000	0.000	0.000	0.000	0.000
214	A	240	GLU	-1	-0.893	-0.952	43.373	0.019	0.019	0.000	0.000	0.000	0.000
215	A	241	GLY	0	-0.060	-0.035	45.209	0.002	0.002	0.000	0.000	0.000	0.000
216	A	242	VAL	0	-0.057	-0.020	38.897	0.003	0.003	0.000	0.000	0.000	0.000
217	A	243	HIS	0	-0.085	-0.052	37.391	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	244	ASN	0	-0.066	-0.039	41.796	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	245	THR	0	-0.041	-0.022	40.597	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	246	TRP	0	0.016	-0.016	36.564	0.002	0.002	0.000	0.000	0.000	0.000
221	A	247	VAL	0	-0.003	0.005	35.942	0.001	0.001	0.000	0.000	0.000	0.000
222	A	248	ASP	-1	-0.764	-0.874	35.970	0.020	0.020	0.000	0.000	0.000	0.000
223	A	249	LEU	0	0.017	0.019	35.830	0.003	0.003	0.000	0.000	0.000	0.000
224	A	250	PHE	0	0.001	-0.014	31.142	0.000	0.000	0.000	0.000	0.000	0.000
225	A	251	ASN	0	-0.004	-0.019	31.723	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	252	ASP	-1	-0.824	-0.898	30.920	0.042	0.042	0.000	0.000	0.000	0.000
227	A	253	LYS	1	0.813	0.895	31.161	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	254	ASN	0	-0.009	-0.012	27.215	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	255	ASP	-1	-0.741	-0.841	26.908	0.071	0.071	0.000	0.000	0.000	0.000
230	A	256	PHE	0	-0.033	-0.034	20.949	0.006	0.006	0.000	0.000	0.000	0.000
231	A	257	LEU	0	-0.097	-0.031	23.254	0.020	0.020	0.000	0.000	0.000	0.000
232	A	258	GLU	-1	-0.775	-0.897	25.320	0.104	0.104	0.000	0.000	0.000	0.000
233	A	259	ASN	0	0.016	0.027	28.169	0.000	0.000	0.000	0.000	0.000	0.000
234	A	260	THR	0	-0.030	-0.036	26.810	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	261	GLU	-1	-0.976	-0.984	27.399	0.039	0.039	0.000	0.000	0.000	0.000
236	A	262	LEU	0	-0.056	-0.006	25.236	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	263	PRO	0	-0.073	-0.019	24.994	0.006	0.006	0.000	0.000	0.000	0.000
238	A	264	THR	0	0.059	0.003	19.735	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	265	LEU	0	0.046	0.017	17.411	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	266	SER	0	-0.002	-0.011	15.349	-0.031	-0.031	0.000	0.000	0.000	0.000
241	A	267	PRO	0	-0.011	0.001	11.844	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	268	TRP	0	-0.042	-0.042	11.653	0.035	0.035	0.000	0.000	0.000	0.000
243	A	269	LYS	1	0.893	0.946	17.469	-0.119	-0.119	0.000	0.000	0.000	0.000
244	A	270	PRO	0	0.030	0.017	21.123	0.021	0.021	0.000	0.000	0.000	0.000
245	A	271	ILE	0	-0.028	-0.014	23.839	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	272	THR	0	-0.011	0.000	26.698	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	273	ASP	-1	-0.756	-0.855	28.090	0.096	0.096	0.000	0.000	0.000	0.000
248	A	274	PRO	0	-0.048	-0.026	27.277	0.013	0.013	0.000	0.000	0.000	0.000
249	A	275	THR	0	-0.087	-0.079	28.961	0.006	0.006	0.000	0.000	0.000	0.000
250	A	276	GLU	-1	-0.875	-0.930	30.742	0.116	0.116	0.000	0.000	0.000	0.000
251	A	277	GLN	0	-0.073	-0.046	30.380	0.002	0.002	0.000	0.000	0.000	0.000
252	A	278	PHE	0	-0.038	-0.032	27.782	0.017	0.017	0.000	0.000	0.000	0.000
253	A	279	TYR	0	0.047	0.040	22.984	0.002	0.002	0.000	0.000	0.000	0.000
254	A	280	ILE	0	-0.008	-0.017	23.540	0.034	0.034	0.000	0.000	0.000	0.000
255	A	281	LEU	0	0.007	0.004	19.508	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	282	GLU	-1	-0.821	-0.878	20.609	0.155	0.155	0.000	0.000	0.000	0.000
257	A	283	ARG	1	0.819	0.892	14.757	-0.213	-0.213	0.000	0.000	0.000	0.000
258	A	284	ASN	0	0.005	-0.006	17.218	-0.033	-0.033	0.000	0.000	0.000	0.000
259	A	285	PRO	0	-0.006	-0.004	17.989	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	286	TYR	0	-0.005	0.002	20.009	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	287	PHE	0	-0.012	0.011	10.752	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	288	TRP	0	0.025	-0.008	11.604	-0.039	-0.039	0.000	0.000	0.000	0.000
263	A	289	ALA	0	-0.016	-0.003	9.560	-0.088	-0.088	0.000	0.000	0.000	0.000
264	A	290	VAL	0	-0.021	-0.013	10.389	0.146	0.146	0.000	0.000	0.000	0.000
265	A	291	ASP	-1	-0.728	-0.841	7.729	-0.233	-0.233	0.000	0.000	0.000	0.000
266	A	292	ILE	0	-0.022	0.000	7.155	-0.055	-0.055	0.000	0.000	0.000	0.000
267	A	293	GLU	-1	-0.814	-0.891	9.523	-0.247	-0.247	0.000	0.000	0.000	0.000
268	A	294	GLY	0	0.018	0.005	11.986	0.052	0.052	0.000	0.000	0.000	0.000
269	A	295	ASN	0	-0.063	-0.047	11.552	0.015	0.015	0.000	0.000	0.000	0.000
270	A	296	GLN	0	-0.016	-0.028	11.728	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	297	LEU	0	-0.015	0.004	7.261	0.083	0.083	0.000	0.000	0.000	0.000
272	A	298	PRO	0	0.041	0.012	10.927	-0.047	-0.047	0.000	0.000	0.000	0.000
273	A	299	TYR	0	-0.068	-0.050	7.502	-0.022	-0.022	0.000	0.000	0.000	0.000
274	A	300	ILE	0	-0.023	-0.008	12.636	-0.073	-0.073	0.000	0.000	0.000	0.000
275	A	301	ASP	-1	-0.753	-0.839	14.987	0.218	0.218	0.000	0.000	0.000	0.000
276	A	302	TYR	0	-0.036	-0.041	18.214	-0.031	-0.031	0.000	0.000	0.000	0.000
277	A	303	VAL	0	-0.025	-0.004	17.163	0.056	0.056	0.000	0.000	0.000	0.000
278	A	304	ARG	1	0.849	0.919	19.393	-0.289	-0.289	0.000	0.000	0.000	0.000
279	A	305	HIS	0	0.022	0.024	18.973	0.063	0.063	0.000	0.000	0.000	0.000
280	A	306	GLU	-1	-0.789	-0.885	23.562	0.196	0.196	0.000	0.000	0.000	0.000
281	A	307	TYR	0	-0.020	-0.008	26.856	0.006	0.006	0.000	0.000	0.000	0.000
282	A	308	VAL	0	-0.043	-0.028	27.481	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	309	LYS	1	0.947	0.978	30.256	-0.116	-0.116	0.000	0.000	0.000	0.000
284	A	310	ASN	0	-0.037	-0.043	31.963	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	311	ASP	-1	-0.726	-0.861	27.617	0.201	0.201	0.000	0.000	0.000	0.000
286	A	312	GLU	-1	-0.809	-0.889	29.301	0.165	0.165	0.000	0.000	0.000	0.000
287	A	313	VAL	0	-0.038	-0.015	30.244	0.007	0.007	0.000	0.000	0.000	0.000
288	A	314	ILE	0	-0.019	-0.005	24.622	0.014	0.014	0.000	0.000	0.000	0.000
289	A	315	LEU	0	0.022	0.013	26.564	0.022	0.022	0.000	0.000	0.000	0.000
290	A	316	LEU	0	0.011	0.003	27.911	0.010	0.010	0.000	0.000	0.000	0.000
291	A	317	LYS	1	0.823	0.908	27.056	-0.219	-0.219	0.000	0.000	0.000	0.000
292	A	318	ALA	0	-0.016	-0.005	23.715	0.019	0.019	0.000	0.000	0.000	0.000
293	A	319	ILE	0	0.003	0.007	24.772	0.018	0.018	0.000	0.000	0.000	0.000
294	A	320	SER	0	-0.041	-0.030	27.171	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	321	GLY	0	-0.014	0.005	23.931	0.000	0.000	0.000	0.000	0.000	0.000
296	A	322	GLU	-1	-0.903	-0.955	24.403	0.240	0.240	0.000	0.000	0.000	0.000
297	A	323	ILE	0	-0.034	-0.008	19.738	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	324	ASP	-1	-0.799	-0.883	18.089	0.456	0.456	0.000	0.000	0.000	0.000
299	A	325	MET	0	-0.004	0.020	11.773	0.054	0.054	0.000	0.000	0.000	0.000
300	A	326	GLN	0	-0.037	-0.024	16.178	-0.037	-0.037	0.000	0.000	0.000	0.000
301	A	327	TRP	0	0.038	0.016	15.180	0.029	0.029	0.000	0.000	0.000	0.000
302	A	328	ARG	1	0.837	0.908	17.171	-0.277	-0.277	0.000	0.000	0.000	0.000
303	A	329	HIS	0	-0.011	-0.017	19.288	-0.026	-0.026	0.000	0.000	0.000	0.000
304	A	330	ILE	0	-0.012	-0.001	19.906	-0.025	-0.025	0.000	0.000	0.000	0.000
305	A	331	GLY	0	0.055	0.033	19.938	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	332	GLY	0	0.001	-0.005	20.681	-0.025	-0.025	0.000	0.000	0.000	0.000
307	A	333	LEU	0	-0.024	-0.018	24.106	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	334	GLY	0	-0.018	-0.012	23.011	-0.016	-0.016	0.000	0.000	0.000	0.000
309	A	335	ALA	0	0.067	0.038	24.090	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	336	GLY	0	0.016	0.019	25.647	-0.018	-0.018	0.000	0.000	0.000	0.000
311	A	337	ALA	0	0.077	0.037	28.281	0.013	0.013	0.000	0.000	0.000	0.000
312	A	338	GLY	0	-0.001	0.008	29.120	0.008	0.008	0.000	0.000	0.000	0.000
313	A	339	ASN	0	-0.038	-0.035	27.313	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	340	PHE	0	0.041	0.017	21.482	0.024	0.024	0.000	0.000	0.000	0.000
315	A	341	THR	0	0.008	-0.003	25.528	0.016	0.016	0.000	0.000	0.000	0.000
316	A	342	LEU	0	0.001	0.004	27.913	0.008	0.008	0.000	0.000	0.000	0.000
317	A	343	LEU	0	0.011	0.010	22.938	0.010	0.010	0.000	0.000	0.000	0.000
318	A	344	MET	0	0.001	0.016	21.821	0.039	0.039	0.000	0.000	0.000	0.000
319	A	345	GLU	-1	-0.908	-0.931	24.868	0.202	0.202	0.000	0.000	0.000	0.000
320	A	346	ASN	0	-0.078	-0.052	27.490	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	347	SER	0	-0.070	-0.033	22.128	0.016	0.016	0.000	0.000	0.000	0.000
322	A	348	GLN	0	-0.015	-0.014	23.857	0.006	0.006	0.000	0.000	0.000	0.000
323	A	349	SER	0	0.001	0.002	25.990	0.009	0.009	0.000	0.000	0.000	0.000
324	A	350	GLY	0	0.079	0.044	25.798	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	351	GLY	0	-0.019	-0.006	23.776	0.020	0.020	0.000	0.000	0.000	0.000
326	A	352	TYR	0	-0.114	-0.067	19.720	0.047	0.047	0.000	0.000	0.000	0.000
327	A	353	ARG	1	0.889	0.947	12.007	-1.086	-1.086	0.000	0.000	0.000	0.000
328	A	354	VAL	0	0.030	0.011	17.455	0.055	0.055	0.000	0.000	0.000	0.000
329	A	355	LEU	0	-0.023	-0.004	12.206	-0.028	-0.028	0.000	0.000	0.000	0.000
330	A	356	LYS	1	0.890	0.929	14.664	-0.501	-0.501	0.000	0.000	0.000	0.000
331	A	357	TRP	0	-0.057	-0.044	10.243	-0.027	-0.027	0.000	0.000	0.000	0.000
332	A	358	ILE	0	0.079	0.047	14.794	-0.031	-0.031	0.000	0.000	0.000	0.000
333	A	359	ALA	0	0.009	0.021	16.400	0.019	0.019	0.000	0.000	0.000	0.000
334	A	360	ALA	0	0.010	0.012	17.084	-0.015	-0.015	0.000	0.000	0.000	0.000
335	A	361	ASN	0	-0.108	-0.085	18.781	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	362	GLY	0	0.083	0.038	22.438	0.009	0.009	0.000	0.000	0.000	0.000
337	A	363	SER	0	-0.044	-0.046	23.990	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	364	ALA	0	0.024	0.029	26.875	0.000	0.000	0.000	0.000	0.000	0.000
339	A	365	SER	0	-0.041	-0.044	28.137	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	366	ARG	1	0.748	0.847	30.520	-0.024	-0.024	0.000	0.000	0.000	0.000
341	A	367	ILE	0	0.011	0.011	33.030	0.000	0.000	0.000	0.000	0.000	0.000
342	A	368	SER	0	-0.003	0.002	35.972	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	369	LEU	0	-0.016	-0.015	37.936	0.002	0.002	0.000	0.000	0.000	0.000
344	A	370	ASN	0	0.017	0.011	41.342	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	371	TYR	0	-0.061	-0.059	38.212	0.000	0.000	0.000	0.000	0.000	0.000
346	A	372	ALA	0	0.043	0.023	43.943	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	373	HIS	0	-0.017	-0.007	46.399	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	374	SER	0	0.083	0.041	48.698	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	375	ASP	-1	-0.819	-0.882	51.910	0.004	0.004	0.000	0.000	0.000	0.000
350	A	376	GLU	-1	-0.808	-0.895	51.818	-0.007	-0.007	0.000	0.000	0.000	0.000
351	A	377	VAL	0	-0.053	-0.024	52.687	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	378	LEU	0	0.001	0.000	49.443	0.000	0.000	0.000	0.000	0.000	0.000
353	A	379	ARG	1	0.808	0.893	47.875	0.005	0.005	0.000	0.000	0.000	0.000
354	A	380	LYS	1	0.877	0.928	47.924	0.006	0.006	0.000	0.000	0.000	0.000
355	A	381	VAL	0	-0.029	0.005	47.732	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	382	PHE	0	0.027	-0.002	44.378	0.000	0.000	0.000	0.000	0.000	0.000
357	A	383	ASN	0	-0.026	-0.035	43.497	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	384	ASP	-1	-0.832	-0.880	44.004	-0.011	-0.011	0.000	0.000	0.000	0.000
359	A	385	VAL	0	0.041	0.012	39.144	0.003	0.003	0.000	0.000	0.000	0.000
360	A	386	ARG	1	0.831	0.894	41.111	0.009	0.009	0.000	0.000	0.000	0.000
361	A	387	PHE	0	0.054	0.010	43.242	0.003	0.003	0.000	0.000	0.000	0.000
362	A	388	ARG	1	0.840	0.930	38.621	0.012	0.012	0.000	0.000	0.000	0.000
363	A	389	GLN	0	0.024	0.017	37.917	0.004	0.004	0.000	0.000	0.000	0.000
364	A	390	ALA	0	0.013	0.010	39.295	0.003	0.003	0.000	0.000	0.000	0.000
365	A	391	LEU	0	-0.021	-0.008	40.527	0.003	0.003	0.000	0.000	0.000	0.000
366	A	392	SER	0	-0.022	-0.010	35.599	0.003	0.003	0.000	0.000	0.000	0.000
367	A	393	LEU	0	-0.014	-0.002	36.683	0.004	0.004	0.000	0.000	0.000	0.000
368	A	394	ALA	0	-0.015	-0.003	38.425	0.003	0.003	0.000	0.000	0.000	0.000
369	A	395	ILE	0	-0.035	-0.013	35.652	0.003	0.003	0.000	0.000	0.000	0.000
370	A	396	ASN	0	0.028	0.019	36.255	0.003	0.003	0.000	0.000	0.000	0.000
371	A	397	ARG	1	0.829	0.914	31.250	-0.030	-0.030	0.000	0.000	0.000	0.000
372	A	398	GLU	-1	-0.941	-0.957	31.974	0.075	0.075	0.000	0.000	0.000	0.000
373	A	399	GLU	-1	-0.909	-0.979	33.036	0.074	0.074	0.000	0.000	0.000	0.000
374	A	400	ILE	0	-0.025	-0.020	32.423	0.004	0.004	0.000	0.000	0.000	0.000
375	A	401	ASN	0	-0.014	-0.010	27.737	0.004	0.004	0.000	0.000	0.000	0.000
376	A	402	GLU	-1	-0.851	-0.933	30.652	0.128	0.128	0.000	0.000	0.000	0.000
377	A	403	ILE	0	-0.076	-0.035	32.976	0.005	0.005	0.000	0.000	0.000	0.000
378	A	404	LEU	0	-0.058	-0.025	33.711	0.002	0.002	0.000	0.000	0.000	0.000
379	A	405	PHE	0	-0.018	-0.004	28.294	0.001	0.001	0.000	0.000	0.000	0.000
380	A	406	ASN	0	-0.125	-0.034	29.182	0.021	0.021	0.000	0.000	0.000	0.000
381	A	407	GLY	0	0.044	0.010	28.714	0.010	0.010	0.000	0.000	0.000	0.000
382	A	408	LEU	0	-0.096	-0.036	23.698	0.001	0.001	0.000	0.000	0.000	0.000
383	A	409	ALA	0	0.009	-0.008	22.090	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	410	GLU	-1	-0.824	-0.912	22.501	0.100	0.100	0.000	0.000	0.000	0.000
385	A	411	PRO	0	-0.005	-0.005	24.677	-0.011	-0.011	0.000	0.000	0.000	0.000
386	A	412	ARG	1	0.750	0.872	21.830	-0.058	-0.058	0.000	0.000	0.000	0.000
387	A	413	GLN	0	-0.022	-0.025	27.407	0.003	0.003	0.000	0.000	0.000	0.000
388	A	414	ALA	0	-0.003	0.000	27.653	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	415	SER	0	-0.039	-0.011	25.221	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	416	LEU	0	0.011	0.011	20.563	0.015	0.015	0.000	0.000	0.000	0.000
391	A	417	VAL	0	0.003	0.023	16.895	0.000	0.000	0.000	0.000	0.000	0.000
392	A	418	SER	0	-0.048	-0.042	17.057	-0.029	-0.029	0.000	0.000	0.000	0.000
393	A	419	GLY	0	-0.037	-0.027	13.151	0.029	0.029	0.000	0.000	0.000	0.000
394	A	420	SER	0	-0.047	-0.031	12.699	-0.006	-0.006	0.000	0.000	0.000	0.000
395	A	421	PRO	0	-0.034	0.002	14.403	-0.016	-0.016	0.000	0.000	0.000	0.000
396	A	422	TYR	0	0.020	-0.014	15.806	-0.019	-0.019	0.000	0.000	0.000	0.000
397	A	423	PHE	0	-0.032	0.006	17.763	0.021	0.021	0.000	0.000	0.000	0.000
398	A	424	ASP	-1	-0.717	-0.831	19.584	-0.078	-0.078	0.000	0.000	0.000	0.000
399	A	425	PRO	0	-0.001	-0.004	21.646	0.016	0.016	0.000	0.000	0.000	0.000
400	A	426	GLU	-1	-0.860	-0.920	23.619	-0.040	-0.040	0.000	0.000	0.000	0.000
401	A	427	TRP	0	0.017	-0.024	25.589	0.007	0.007	0.000	0.000	0.000	0.000
402	A	428	GLU	-1	-0.848	-0.888	22.075	0.053	0.053	0.000	0.000	0.000	0.000
403	A	429	LYS	1	0.816	0.868	24.751	-0.042	-0.042	0.000	0.000	0.000	0.000
404	A	430	ALA	0	-0.024	0.006	28.805	0.002	0.002	0.000	0.000	0.000	0.000
405	A	431	TYR	0	0.036	0.016	31.508	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	432	ALA	0	0.031	0.015	30.324	0.004	0.004	0.000	0.000	0.000	0.000
407	A	433	GLU	-1	-0.881	-0.949	32.271	0.020	0.020	0.000	0.000	0.000	0.000
408	A	434	TYR	0	-0.023	-0.012	34.663	0.001	0.001	0.000	0.000	0.000	0.000
409	A	435	ASP	-1	-0.852	-0.931	37.488	0.016	0.016	0.000	0.000	0.000	0.000
410	A	436	PRO	0	0.049	0.005	40.583	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	437	ASP	-1	-0.903	-0.930	43.642	0.017	0.017	0.000	0.000	0.000	0.000
412	A	438	ARG	1	0.917	0.956	41.215	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	439	ALA	0	0.016	0.011	42.108	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	440	ASN	0	0.018	-0.009	43.867	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	441	LYS	1	0.765	0.895	46.743	-0.006	-0.006	0.000	0.000	0.000	0.000
416	A	442	LEU	0	0.054	0.025	41.927	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	443	LEU	0	-0.001	0.004	45.812	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	444	ASP	-1	-0.834	-0.898	48.673	0.007	0.007	0.000	0.000	0.000	0.000
419	A	445	GLU	-1	-0.930	-0.980	47.772	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	446	MET	0	-0.113	-0.027	47.630	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	447	GLY	0	-0.025	-0.003	50.943	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	448	LEU	0	-0.005	0.007	49.607	0.000	0.000	0.000	0.000	0.000	0.000
423	A	449	LYS	1	0.931	0.961	53.711	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	450	TRP	0	0.025	0.007	51.346	0.001	0.001	0.000	0.000	0.000	0.000
425	A	451	ASP	-1	-0.779	-0.893	56.763	0.014	0.014	0.000	0.000	0.000	0.000
426	A	452	ASP	-1	-0.925	-0.963	59.368	0.010	0.010	0.000	0.000	0.000	0.000
427	A	453	LYS	1	0.795	0.896	58.846	-0.017	-0.017	0.000	0.000	0.000	0.000
428	A	454	HIS	1	0.810	0.914	53.738	-0.014	-0.014	0.000	0.000	0.000	0.000
429	A	455	GLU	-1	-0.887	-0.927	54.544	0.022	0.022	0.000	0.000	0.000	0.000
430	A	456	TYR	0	-0.019	-0.022	51.134	0.001	0.001	0.000	0.000	0.000	0.000
431	A	457	ARG	1	0.764	0.862	50.053	-0.011	-0.011	0.000	0.000	0.000	0.000
432	A	458	LEU	0	-0.062	-0.023	54.314	0.001	0.001	0.000	0.000	0.000	0.000
433	A	459	LEU	0	0.042	0.024	51.969	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	460	PRO	0	-0.016	-0.026	54.400	0.000	0.000	0.000	0.000	0.000	0.000
435	A	461	ASP	-1	-0.823	-0.896	57.586	0.004	0.004	0.000	0.000	0.000	0.000
436	A	462	GLY	0	-0.032	-0.013	59.235	0.000	0.000	0.000	0.000	0.000	0.000
437	A	463	ARG	1	0.771	0.853	55.335	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	464	PRO	0	-0.010	-0.020	55.966	0.000	0.000	0.000	0.000	0.000	0.000
439	A	465	LEU	0	-0.007	0.008	48.845	0.000	0.000	0.000	0.000	0.000	0.000
440	A	466	ARG	1	0.809	0.892	50.833	-0.019	-0.019	0.000	0.000	0.000	0.000
441	A	467	PHE	0	-0.029	-0.005	43.600	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	468	THR	0	-0.017	-0.027	46.884	0.003	0.003	0.000	0.000	0.000	0.000
443	A	469	ILE	0	-0.024	-0.014	40.787	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	470	THR	0	0.002	-0.033	42.472	0.002	0.002	0.000	0.000	0.000	0.000
445	A	471	VAL	0	-0.016	-0.019	38.888	0.001	0.001	0.000	0.000	0.000	0.000
446	A	472	THR	0	-0.038	-0.010	37.390	0.000	0.000	0.000	0.000	0.000	0.000
447	A	473	GLY	0	0.031	0.004	37.360	0.004	0.004	0.000	0.000	0.000	0.000
448	A	474	GLN	0	-0.090	-0.068	38.436	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	475	PHE	0	0.050	0.035	30.619	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	476	HIS	0	0.062	0.051	32.292	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	477	VAL	0	-0.004	-0.001	36.823	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	478	ASP	-1	-0.845	-0.898	37.471	0.069	0.069	0.000	0.000	0.000	0.000
453	A	479	VAL	0	0.041	0.014	33.813	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	480	TRP	0	-0.003	-0.024	34.835	-0.006	-0.006	0.000	0.000	0.000	0.000
455	A	481	THR	0	-0.046	-0.041	39.667	-0.005	-0.005	0.000	0.000	0.000	0.000
456	A	482	MET	0	-0.056	-0.011	37.350	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	483	VAL	0	0.015	0.007	37.935	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	484	LYS	1	0.836	0.912	40.887	-0.035	-0.035	0.000	0.000	0.000	0.000
459	A	485	GLU	-1	-0.819	-0.896	44.314	0.032	0.032	0.000	0.000	0.000	0.000
460	A	486	TYR	0	0.002	0.001	38.000	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	487	TRP	0	0.012	-0.010	39.532	-0.003	-0.003	0.000	0.000	0.000	0.000
462	A	488	LYS	1	0.853	0.926	44.936	-0.034	-0.034	0.000	0.000	0.000	0.000
463	A	489	GLN	0	-0.059	-0.029	45.944	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	490	ILE	0	-0.020	0.001	43.922	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	491	GLY	0	0.005	0.003	47.650	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	492	VAL	0	-0.025	-0.017	45.832	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	493	TRP	0	-0.041	-0.026	47.959	0.001	0.001	0.000	0.000	0.000	0.000
468	A	494	VAL	0	0.034	0.019	44.401	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	495	GLU	-1	-0.805	-0.872	47.718	0.030	0.030	0.000	0.000	0.000	0.000
470	A	496	ILE	0	0.016	0.013	42.551	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	497	GLU	-1	-0.783	-0.827	44.852	0.024	0.024	0.000	0.000	0.000	0.000
472	A	498	ASN	0	0.008	-0.006	41.868	0.001	0.001	0.000	0.000	0.000	0.000
473	A	499	LEU	0	-0.010	0.008	43.135	0.000	0.000	0.000	0.000	0.000	0.000
474	A	500	GLU	-1	-0.791	-0.871	42.455	0.040	0.040	0.000	0.000	0.000	0.000
475	A	501	ARG	1	0.947	0.983	33.277	-0.055	-0.055	0.000	0.000	0.000	0.000
476	A	502	SER	0	-0.053	-0.059	40.680	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	503	LEU	0	0.059	0.021	42.724	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	504	PHE	0	-0.028	-0.021	37.570	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	505	TYR	0	0.003	-0.004	34.754	0.001	0.001	0.000	0.000	0.000	0.000
480	A	506	GLU	-1	-0.923	-0.952	41.492	0.015	0.015	0.000	0.000	0.000	0.000
481	A	507	ARG	1	0.766	0.846	44.721	-0.022	-0.022	0.000	0.000	0.000	0.000
482	A	508	ALA	0	-0.036	-0.018	40.600	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	509	ASP	-1	-0.888	-0.955	41.449	0.005	0.005	0.000	0.000	0.000	0.000
484	A	510	ALA	0	-0.073	-0.032	43.816	-0.003	-0.003	0.000	0.000	0.000	0.000
485	A	511	GLY	0	-0.012	-0.002	45.254	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	512	ASP	-1	-0.965	-0.976	46.280	0.013	0.013	0.000	0.000	0.000	0.000
487	A	513	PHE	0	0.033	0.003	41.900	0.003	0.003	0.000	0.000	0.000	0.000
488	A	514	ASP	-1	-0.794	-0.861	46.348	0.011	0.011	0.000	0.000	0.000	0.000
489	A	515	ALA	0	-0.025	-0.029	41.474	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	516	MET	0	0.010	0.042	38.905	0.003	0.003	0.000	0.000	0.000	0.000
491	A	517	VAL	0	0.002	-0.003	36.019	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	518	TRP	0	-0.024	-0.006	30.673	0.002	0.002	0.000	0.000	0.000	0.000
493	A	519	ASN	0	-0.001	-0.001	27.333	-0.007	-0.007	0.000	0.000	0.000	0.000
494	A	520	MET	0	-0.025	-0.006	26.064	-0.009	-0.009	0.000	0.000	0.000	0.000
495	A	521	ASP	-1	-0.788	-0.878	23.505	0.064	0.064	0.000	0.000	0.000	0.000
496	A	522	ARG	1	0.866	0.923	20.916	-0.051	-0.051	0.000	0.000	0.000	0.000
497	A	523	ALA	0	0.007	0.016	21.592	-0.022	-0.022	0.000	0.000	0.000	0.000
498	A	524	ALA	0	0.020	0.013	15.766	-0.003	-0.003	0.000	0.000	0.000	0.000
499	A	525	GLN	0	-0.010	-0.038	16.639	-0.013	-0.013	0.000	0.000	0.000	0.000
500	A	526	PRO	0	0.074	0.025	18.658	0.007	0.007	0.000	0.000	0.000	0.000
501	A	527	LEU	0	0.000	0.005	21.223	0.008	0.008	0.000	0.000	0.000	0.000
502	A	528	SER	0	-0.061	-0.028	20.628	-0.007	-0.007	0.000	0.000	0.000	0.000
503	A	529	SER	0	-0.084	-0.046	22.668	0.017	0.017	0.000	0.000	0.000	0.000
504	A	530	PRO	0	0.023	0.027	25.612	0.007	0.007	0.000	0.000	0.000	0.000
505	A	531	MET	0	0.031	0.030	27.116	0.002	0.002	0.000	0.000	0.000	0.000
506	A	532	VAL	0	0.017	0.019	27.610	0.002	0.002	0.000	0.000	0.000	0.000
507	A	533	ILE	0	-0.017	0.003	25.427	0.002	0.002	0.000	0.000	0.000	0.000
508	A	534	PHE	0	0.030	0.002	25.934	-0.004	-0.004	0.000	0.000	0.000	0.000
509	A	535	PRO	0	0.032	0.024	31.144	0.002	0.002	0.000	0.000	0.000	0.000
510	A	536	GLY	0	0.037	0.025	34.850	-0.005	-0.005	0.000	0.000	0.000	0.000
511	A	537	SER	0	-0.024	-0.033	30.043	-0.004	-0.004	0.000	0.000	0.000	0.000
512	A	538	GLU	-1	-0.855	-0.929	28.828	-0.034	-0.034	0.000	0.000	0.000	0.000
513	A	539	ASN	0	-0.044	-0.029	32.527	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	540	ILE	0	0.001	0.000	32.140	0.004	0.004	0.000	0.000	0.000	0.000
515	A	541	ALA	0	0.042	0.023	34.519	-0.004	-0.004	0.000	0.000	0.000	0.000
516	A	542	ASP	-1	-0.741	-0.838	32.233	0.014	0.014	0.000	0.000	0.000	0.000
517	A	543	PHE	0	0.064	0.010	34.149	-0.003	-0.003	0.000	0.000	0.000	0.000
518	A	544	TRP	0	-0.085	-0.050	32.155	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	545	TYR	0	-0.042	-0.053	33.112	-0.003	-0.003	0.000	0.000	0.000	0.000
520	A	546	ILE	0	0.005	0.026	38.769	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	547	GLY	0	0.049	0.035	40.253	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	548	TRP	0	-0.025	-0.022	39.471	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	549	SER	0	-0.025	-0.035	40.764	-0.004	-0.004	0.000	0.000	0.000	0.000
524	A	550	GLY	0	0.018	0.021	41.965	-0.003	-0.003	0.000	0.000	0.000	0.000
525	A	551	TRP	0	0.026	0.000	44.786	-0.004	-0.004	0.000	0.000	0.000	0.000
526	A	552	ILE	0	-0.023	-0.004	38.141	-0.003	-0.003	0.000	0.000	0.000	0.000
527	A	553	SER	0	-0.036	-0.023	40.967	-0.004	-0.004	0.000	0.000	0.000	0.000
528	A	554	TYR	0	0.002	-0.015	42.117	-0.003	-0.003	0.000	0.000	0.000	0.000
529	A	555	TYR	0	-0.018	-0.038	39.156	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	556	ILE	0	0.001	-0.003	37.161	-0.004	-0.004	0.000	0.000	0.000	0.000
531	A	557	ASP	-1	-0.804	-0.901	40.555	-0.041	-0.041	0.000	0.000	0.000	0.000
532	A	558	LYS	1	0.787	0.877	43.391	0.035	0.035	0.000	0.000	0.000	0.000
533	A	559	ASN	0	-0.058	-0.025	41.905	0.000	0.000	0.000	0.000	0.000	0.000
534	A	560	ILE	0	-0.053	-0.018	36.809	-0.004	-0.004	0.000	0.000	0.000	0.000
535	A	561	ARG	1	0.766	0.898	38.169	0.043	0.043	0.000	0.000	0.000	0.000
536	A	562	GLY	0	-0.034	-0.005	41.581	-0.003	-0.003	0.000	0.000	0.000	0.000
537	A	563	VAL	0	-0.063	-0.053	44.173	0.002	0.002	0.000	0.000	0.000	0.000
538	A	564	GLU	-1	-0.756	-0.842	46.621	-0.034	-0.034	0.000	0.000	0.000	0.000
539	A	565	PRO	0	-0.035	-0.003	47.069	0.001	0.001	0.000	0.000	0.000	0.000
540	A	566	GLU	-1	-0.987	-1.007	50.040	-0.024	-0.024	0.000	0.000	0.000	0.000
541	A	567	GLU	-1	-0.943	-0.967	52.343	-0.017	-0.017	0.000	0.000	0.000	0.000
542	A	568	VAL	0	-0.046	-0.023	51.096	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	569	PRO	0	-0.031	0.000	47.800	0.001	0.001	0.000	0.000	0.000	0.000
544	A	570	GLU	-1	-0.885	-0.947	51.001	-0.012	-0.012	0.000	0.000	0.000	0.000
545	A	571	GLY	0	-0.014	-0.008	50.343	0.000	0.000	0.000	0.000	0.000	0.000
546	A	572	PRO	0	-0.072	-0.049	47.508	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	573	GLU	-1	-0.794	-0.851	46.164	-0.028	-0.028	0.000	0.000	0.000	0.000
548	A	574	PRO	0	-0.045	-0.017	41.599	0.002	0.002	0.000	0.000	0.000	0.000
549	A	575	PRO	0	0.010	-0.006	41.636	-0.002	-0.002	0.000	0.000	0.000	0.000
550	A	576	GLU	-1	-0.836	-0.917	41.475	-0.043	-0.043	0.000	0.000	0.000	0.000
551	A	577	VAL	0	-0.030	-0.018	36.800	-0.004	-0.004	0.000	0.000	0.000	0.000
552	A	578	VAL	0	-0.004	-0.001	37.068	-0.004	-0.004	0.000	0.000	0.000	0.000
553	A	579	TYR	0	-0.028	-0.054	36.904	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	580	ARG	1	0.787	0.884	35.844	0.052	0.052	0.000	0.000	0.000	0.000
555	A	581	LEU	0	-0.010	0.004	31.168	-0.007	-0.007	0.000	0.000	0.000	0.000
556	A	582	VAL	0	0.001	0.014	32.652	-0.005	-0.005	0.000	0.000	0.000	0.000
557	A	583	ASP	-1	-0.782	-0.864	34.129	-0.070	-0.070	0.000	0.000	0.000	0.000
558	A	584	LEU	0	0.001	0.002	30.071	-0.007	-0.007	0.000	0.000	0.000	0.000
559	A	585	TYR	0	-0.033	0.003	27.476	-0.014	-0.014	0.000	0.000	0.000	0.000
560	A	586	TYR	0	0.009	-0.018	29.636	-0.010	-0.010	0.000	0.000	0.000	0.000
561	A	587	GLN	0	-0.007	0.008	30.701	-0.005	-0.005	0.000	0.000	0.000	0.000
562	A	588	ILE	0	0.000	-0.001	24.702	-0.014	-0.014	0.000	0.000	0.000	0.000
563	A	589	ALA	0	-0.042	-0.017	26.152	-0.013	-0.013	0.000	0.000	0.000	0.000
564	A	590	SER	0	-0.098	-0.068	28.189	-0.003	-0.003	0.000	0.000	0.000	0.000
565	A	591	THR	0	-0.038	-0.021	25.753	0.001	0.001	0.000	0.000	0.000	0.000
566	A	592	PRO	0	-0.004	-0.016	23.789	-0.003	-0.003	0.000	0.000	0.000	0.000
567	A	593	ASP	-1	-0.851	-0.918	22.066	-0.262	-0.262	0.000	0.000	0.000	0.000
568	A	594	PRO	0	0.006	-0.023	17.670	0.013	0.013	0.000	0.000	0.000	0.000
569	A	595	ASP	-1	-0.934	-0.952	19.927	-0.372	-0.372	0.000	0.000	0.000	0.000
570	A	596	LYS	1	0.880	0.917	21.451	0.206	0.206	0.000	0.000	0.000	0.000
571	A	597	ILE	0	-0.019	0.008	21.340	0.020	0.020	0.000	0.000	0.000	0.000
572	A	598	LYS	1	0.808	0.894	15.091	0.383	0.383	0.000	0.000	0.000	0.000
573	A	599	GLU	-1	-0.843	-0.900	21.489	-0.171	-0.171	0.000	0.000	0.000	0.000
574	A	600	LEU	0	0.008	0.003	24.995	0.017	0.017	0.000	0.000	0.000	0.000
575	A	601	MET	0	-0.024	-0.013	22.132	0.021	0.021	0.000	0.000	0.000	0.000
576	A	602	ALA	0	0.018	0.020	24.131	0.016	0.016	0.000	0.000	0.000	0.000
577	A	603	GLU	-1	-0.960	-0.980	25.652	-0.092	-0.092	0.000	0.000	0.000	0.000
578	A	604	ALA	0	0.005	0.001	27.350	0.012	0.012	0.000	0.000	0.000	0.000
579	A	605	THR	0	-0.032	-0.047	24.220	0.007	0.007	0.000	0.000	0.000	0.000
580	A	606	LYS	1	0.805	0.888	27.637	0.072	0.072	0.000	0.000	0.000	0.000
581	A	607	ILE	0	-0.002	0.006	30.356	0.009	0.009	0.000	0.000	0.000	0.000
582	A	608	HIS	0	-0.004	-0.021	29.880	0.012	0.012	0.000	0.000	0.000	0.000
583	A	609	ARG	1	0.748	0.879	28.018	0.067	0.067	0.000	0.000	0.000	0.000
584	A	610	GLU	-1	-0.855	-0.908	31.645	-0.046	-0.046	0.000	0.000	0.000	0.000
585	A	611	ASN	0	-0.110	-0.059	34.637	0.007	0.007	0.000	0.000	0.000	0.000
586	A	612	LEU	0	0.040	0.036	33.652	0.000	0.000	0.000	0.000	0.000	0.000
587	A	613	TRP	0	-0.016	-0.017	34.108	0.004	0.004	0.000	0.000	0.000	0.000
588	A	614	MET	0	-0.002	0.024	29.976	0.006	0.006	0.000	0.000	0.000	0.000
589	A	615	ILE	0	-0.026	0.004	33.296	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	616	GLY	0	0.042	-0.014	30.874	0.003	0.003	0.000	0.000	0.000	0.000
591	A	617	THR	0	-0.048	-0.026	31.146	0.000	0.000	0.000	0.000	0.000	0.000
592	A	618	VAL	0	0.070	0.041	26.427	0.003	0.003	0.000	0.000	0.000	0.000
593	A	619	GLY	0	0.004	-0.009	24.685	-0.014	-0.014	0.000	0.000	0.000	0.000
594	A	620	GLU	-1	-0.789	-0.864	18.726	0.120	0.120	0.000	0.000	0.000	0.000
595	A	621	ASP	-1	-0.807	-0.880	20.972	0.161	0.161	0.000	0.000	0.000	0.000
596	A	622	LEU	0	-0.014	-0.006	18.897	0.031	0.031	0.000	0.000	0.000	0.000
597	A	623	SER	0	0.002	0.006	17.870	-0.012	-0.012	0.000	0.000	0.000	0.000
598	A	624	PRO	0	-0.014	0.002	17.327	0.059	0.059	0.000	0.000	0.000	0.000
599	A	625	ALA	0	0.007	-0.003	14.638	-0.011	-0.011	0.000	0.000	0.000	0.000
600	A	626	ILE	0	-0.024	0.001	16.790	-0.009	-0.009	0.000	0.000	0.000	0.000
601	A	627	ALA	0	0.067	0.017	14.288	0.049	0.049	0.000	0.000	0.000	0.000
602	A	628	LYS	1	0.823	0.913	16.333	-0.420	-0.420	0.000	0.000	0.000	0.000
603	A	629	ASN	0	-0.028	-0.028	16.882	0.135	0.135	0.000	0.000	0.000	0.000
604	A	630	ASN	0	-0.001	0.017	17.678	0.010	0.010	0.000	0.000	0.000	0.000
605	A	631	PHE	0	0.016	0.015	11.792	-0.022	-0.022	0.000	0.000	0.000	0.000
606	A	632	ARG	1	0.801	0.883	11.009	-0.878	-0.878	0.000	0.000	0.000	0.000
607	A	633	ASN	0	0.039	0.009	6.335	0.124	0.124	0.000	0.000	0.000	0.000
608	A	634	VAL	0	0.002	0.003	6.522	1.142	1.142	0.000	0.000	0.000	0.000
609	A	635	PRO	0	-0.002	-0.006	5.193	-0.290	-0.290	0.000	0.000	0.000	0.000
610	A	636	GLU	-1	-0.902	-0.937	7.636	0.373	0.373	0.000	0.000	0.000	0.000
611	A	637	PHE	0	0.015	0.009	9.871	-0.142	-0.142	0.000	0.000	0.000	0.000
612	A	638	LEU	0	-0.053	-0.037	7.950	0.225	0.225	0.000	0.000	0.000	0.000
613	A	639	VAL	0	0.102	0.075	10.895	-0.039	-0.039	0.000	0.000	0.000	0.000
614	A	640	THR	0	-0.094	-0.068	12.688	0.026	0.026	0.000	0.000	0.000	0.000
615	A	641	ASP	-1	-0.743	-0.896	15.190	0.032	0.032	0.000	0.000	0.000	0.000
616	A	642	ASP	-1	-0.830	-0.885	16.003	0.125	0.125	0.000	0.000	0.000	0.000
617	A	643	VAL	0	0.049	0.030	16.697	-0.005	-0.005	0.000	0.000	0.000	0.000
618	A	644	LEU	0	0.020	0.022	12.161	-0.042	-0.042	0.000	0.000	0.000	0.000
619	A	645	ARG	1	0.777	0.863	12.118	0.001	0.001	0.000	0.000	0.000	0.000
620	A	646	THR	0	-0.016	0.000	12.372	0.085	0.085	0.000	0.000	0.000	0.000
621	A	647	PRO	0	-0.023	-0.037	11.480	-0.066	-0.066	0.000	0.000	0.000	0.000
622	A	648	LEU	0	0.036	0.010	9.286	0.271	0.271	0.000	0.000	0.000	0.000
623	A	649	ASN	0	0.018	0.009	7.812	-0.056	-0.056	0.000	0.000	0.000	0.000
624	A	650	ALA	0	-0.059	-0.028	6.537	0.067	0.067	0.000	0.000	0.000	0.000
625	A	651	MET	0	0.013	0.007	3.536	1.257	1.507	0.004	-0.049	-0.204	0.000
626	A	652	PRO	0	0.045	0.017	5.663	0.754	0.754	0.000	0.000	0.000	0.000
627	A	653	MET	0	-0.021	0.007	6.731	0.022	0.022	0.000	0.000	0.000	0.000
628	A	654	GLN	0	0.001	-0.004	3.340	0.511	1.055	0.030	-0.182	-0.392	0.001
629	A	655	PHE	0	0.021	0.006	6.792	0.080	0.080	0.000	0.000	0.000	0.000
630	A	656	PHE	0	-0.011	-0.010	9.108	-0.394	-0.394	0.000	0.000	0.000	0.000
631	A	657	ILE	0	0.010	0.016	11.999	0.052	0.052	0.000	0.000	0.000	0.000
632	A	658	GLU	-1	-0.819	-0.892	15.125	0.620	0.620	0.000	0.000	0.000	0.000
633	A	659	GLN	0	-0.082	-0.045	16.873	-0.097	-0.097	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:GLY)