FMO DATABASE

FMODB ID: YNYV2

Calculation Name: 2WTB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WTB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZPI5

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	680
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14889812.139913
FMO2-HF: Nuclear repulsion	14630233.376947
FMO2-HF: Total energy	-259578.762966
FMO2-MP2: Total energy	-260331.689806

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:7:GLY)

Summations of interaction energy for fragment #1(A:7: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.
-10.213	-3.573	6.364	-6.514	-6.49	-0.023

Interaction energy analysis for fragmet #1(A:7:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.011

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	9	THR	0	-0.008	-0.030	3.795	-1.140	1.699	-0.022	-1.717	-1.101	0.007
4	A	10	VAL	0	-0.032	-0.005	7.121	0.006	0.006	0.000	0.000	0.000	0.000
5	A	11	MET	0	-0.008	0.006	10.396	0.098	0.098	0.000	0.000	0.000	0.000
6	A	12	GLU	-1	-0.938	-0.957	13.758	-0.215	-0.215	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.029	-0.018	17.047	0.013	0.013	0.000	0.000	0.000	0.000
8	A	14	GLY	0	-0.002	0.013	20.482	0.022	0.022	0.000	0.000	0.000	0.000
9	A	15	GLY	0	0.052	0.016	22.963	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	16	ASP	-1	-0.821	-0.905	24.629	-0.150	-0.150	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.054	0.028	25.171	0.005	0.005	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.063	-0.018	20.732	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	19	ALA	0	0.051	0.023	17.987	0.004	0.004	0.000	0.000	0.000	0.000
14	A	20	VAL	0	-0.026	-0.012	15.089	0.002	0.002	0.000	0.000	0.000	0.000
15	A	21	ILE	0	0.025	0.012	10.548	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	22	THR	0	-0.017	-0.015	9.497	0.109	0.109	0.000	0.000	0.000	0.000
17	A	23	LEU	0	0.001	-0.014	6.930	-0.281	-0.281	0.000	0.000	0.000	0.000
18	A	24	ILE	0	-0.046	-0.030	5.133	0.503	0.579	-0.001	-0.021	-0.054	0.000
19	A	25	ASN	0	0.073	0.034	2.204	-2.961	-1.924	5.540	-3.552	-3.025	-0.022
20	A	26	PRO	0	-0.040	0.013	3.312	-0.883	-1.147	0.039	0.271	-0.046	0.000
21	A	27	PRO	0	0.034	0.000	6.278	0.681	0.681	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.019	-0.033	8.748	-0.222	-0.222	0.000	0.000	0.000	0.000
23	A	29	ASN	0	-0.001	0.010	5.624	0.119	0.119	0.000	0.000	0.000	0.000
24	A	30	SER	0	-0.007	0.014	6.621	-0.435	-0.435	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.006	-0.005	5.483	-0.156	-0.156	0.000	0.000	0.000	0.000
26	A	32	SER	0	0.050	0.022	2.344	-2.384	-0.982	0.330	-0.875	-0.858	-0.008
27	A	33	PHE	0	0.042	0.001	5.175	-0.225	-0.217	-0.001	-0.001	-0.005	0.000
28	A	34	ASP	-1	-0.880	-0.922	2.748	-4.471	-3.676	0.207	-0.316	-0.685	0.001
29	A	35	VAL	0	-0.030	-0.007	2.893	0.132	0.711	0.274	-0.297	-0.556	-0.001
30	A	36	LEU	0	0.010	0.002	5.215	0.786	0.861	-0.001	-0.005	-0.069	0.000
31	A	37	TYR	0	0.025	0.004	7.968	0.409	0.409	0.000	0.000	0.000	0.000
32	A	38	ASN	0	-0.041	-0.021	6.379	0.523	0.523	0.000	0.000	0.000	0.000
33	A	39	LEU	0	0.010	0.017	9.231	0.392	0.392	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.854	0.903	10.939	0.952	0.952	0.000	0.000	0.000	0.000
35	A	41	SER	0	0.001	-0.007	12.171	0.174	0.174	0.000	0.000	0.000	0.000
36	A	42	ASN	0	0.020	0.008	11.090	0.035	0.035	0.000	0.000	0.000	0.000
37	A	43	TYR	0	0.054	-0.007	14.355	0.111	0.111	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.836	-0.893	17.029	-0.587	-0.587	0.000	0.000	0.000	0.000
39	A	45	GLU	-1	-0.870	-0.900	16.852	-0.496	-0.496	0.000	0.000	0.000	0.000
40	A	46	ALA	0	0.039	0.005	18.550	0.064	0.064	0.000	0.000	0.000	0.000
41	A	47	LEU	0	-0.071	-0.038	20.192	0.059	0.059	0.000	0.000	0.000	0.000
42	A	48	SER	0	-0.033	-0.025	22.502	0.038	0.038	0.000	0.000	0.000	0.000
43	A	49	ARG	1	0.768	0.867	19.714	0.383	0.383	0.000	0.000	0.000	0.000
44	A	50	ASN	0	-0.004	-0.019	24.574	0.006	0.006	0.000	0.000	0.000	0.000
45	A	51	ASP	-1	-0.847	-0.896	24.397	-0.255	-0.255	0.000	0.000	0.000	0.000
46	A	52	VAL	0	-0.012	0.005	21.215	0.006	0.006	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.835	0.919	24.311	0.160	0.160	0.000	0.000	0.000	0.000
48	A	54	ALA	0	-0.001	-0.011	23.339	0.007	0.007	0.000	0.000	0.000	0.000
49	A	55	ILE	0	-0.008	0.005	16.885	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	56	VAL	0	-0.019	-0.007	17.277	0.037	0.037	0.000	0.000	0.000	0.000
51	A	57	ILE	0	0.030	0.027	12.247	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	58	THR	0	-0.007	-0.016	12.925	0.095	0.095	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.046	0.046	9.909	-0.106	-0.106	0.000	0.000	0.000	0.000
54	A	60	ALA	0	-0.002	0.004	8.437	0.006	0.006	0.000	0.000	0.000	0.000
55	A	61	LYS	1	0.902	0.929	10.104	-0.894	-0.894	0.000	0.000	0.000	0.000
56	A	62	GLY	0	0.076	0.046	12.894	0.043	0.043	0.000	0.000	0.000	0.000
57	A	63	ARG	1	0.868	0.925	11.563	-0.644	-0.644	0.000	0.000	0.000	0.000
58	A	64	PHE	0	-0.027	0.015	11.287	0.034	0.034	0.000	0.000	0.000	0.000
59	A	65	SER	0	0.027	-0.007	8.829	-0.049	-0.049	0.000	0.000	0.000	0.000
60	A	66	GLY	0	-0.024	-0.022	10.221	-0.062	-0.062	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.014	0.024	10.899	0.010	0.010	0.000	0.000	0.000	0.000
62	A	68	PHE	0	0.009	0.016	9.509	-0.055	-0.055	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.883	-0.945	4.999	2.409	2.502	-0.001	-0.001	-0.091	0.000
64	A	70	ILE	0	-0.077	-0.033	7.774	-0.276	-0.276	0.000	0.000	0.000	0.000
65	A	83	GLU	-1	-0.853	-0.944	13.327	-0.486	-0.486	0.000	0.000	0.000	0.000
66	A	84	PRO	0	-0.011	0.003	14.917	0.065	0.065	0.000	0.000	0.000	0.000
67	A	85	LYS	1	0.945	0.975	18.376	0.275	0.275	0.000	0.000	0.000	0.000
68	A	86	ALA	0	0.026	0.013	18.922	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	87	GLY	0	0.074	0.021	18.977	0.003	0.003	0.000	0.000	0.000	0.000
70	A	88	TYR	0	-0.054	-0.002	14.904	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	89	ILE	0	0.021	-0.007	11.358	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	90	SER	0	0.009	0.011	15.569	0.008	0.008	0.000	0.000	0.000	0.000
73	A	91	ILE	0	-0.032	0.000	18.009	0.018	0.018	0.000	0.000	0.000	0.000
74	A	92	ASP	-1	-0.806	-0.913	18.868	-0.353	-0.353	0.000	0.000	0.000	0.000
75	A	93	ILE	0	-0.075	-0.029	13.608	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	94	ILE	0	-0.010	-0.019	13.992	0.010	0.010	0.000	0.000	0.000	0.000
77	A	95	THR	0	-0.015	-0.026	17.600	0.040	0.040	0.000	0.000	0.000	0.000
78	A	96	ASP	-1	-0.815	-0.872	21.347	-0.242	-0.242	0.000	0.000	0.000	0.000
79	A	97	LEU	0	-0.052	-0.010	16.735	0.007	0.007	0.000	0.000	0.000	0.000
80	A	98	LEU	0	-0.017	-0.010	15.755	0.010	0.010	0.000	0.000	0.000	0.000
81	A	99	GLU	-1	-0.747	-0.872	19.541	-0.169	-0.169	0.000	0.000	0.000	0.000
82	A	100	ALA	0	-0.045	-0.006	22.255	0.029	0.029	0.000	0.000	0.000	0.000
83	A	101	ALA	0	0.025	0.044	22.207	0.008	0.008	0.000	0.000	0.000	0.000
84	A	102	ARG	1	0.913	0.936	24.354	0.234	0.234	0.000	0.000	0.000	0.000
85	A	103	LYS	1	0.827	0.892	23.343	0.288	0.288	0.000	0.000	0.000	0.000
86	A	104	PRO	0	-0.006	0.017	23.296	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	105	SER	0	0.028	0.020	18.837	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	106	VAL	0	-0.058	-0.023	19.961	0.026	0.026	0.000	0.000	0.000	0.000
89	A	107	ALA	0	0.036	0.025	17.072	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	108	ALA	0	-0.010	-0.018	16.734	0.030	0.030	0.000	0.000	0.000	0.000
91	A	109	ILE	0	-0.003	-0.017	16.097	0.010	0.010	0.000	0.000	0.000	0.000
92	A	110	ASP	-1	-0.770	-0.903	16.018	0.161	0.161	0.000	0.000	0.000	0.000
93	A	111	GLY	0	-0.007	0.002	15.770	0.031	0.031	0.000	0.000	0.000	0.000
94	A	112	LEU	0	-0.125	-0.068	12.725	0.007	0.007	0.000	0.000	0.000	0.000
95	A	113	ALA	0	0.061	0.023	14.725	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	114	LEU	0	-0.047	-0.019	14.609	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	115	GLY	0	0.096	0.040	14.454	0.003	0.003	0.000	0.000	0.000	0.000
98	A	116	GLY	0	0.053	0.022	13.030	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	117	GLY	0	-0.027	-0.009	12.475	-0.072	-0.072	0.000	0.000	0.000	0.000
100	A	118	LEU	0	-0.027	-0.023	13.227	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	119	GLU	-1	-0.800	-0.920	16.221	-0.166	-0.166	0.000	0.000	0.000	0.000
102	A	120	LEU	0	0.027	0.015	11.437	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	121	ALA	0	0.002	-0.004	15.419	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	122	MET	0	-0.073	-0.034	17.383	0.006	0.006	0.000	0.000	0.000	0.000
105	A	123	ALA	0	0.007	0.019	18.071	0.010	0.010	0.000	0.000	0.000	0.000
106	A	124	CYS	0	-0.049	-0.002	17.509	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	125	HIS	0	0.051	0.026	20.318	0.023	0.023	0.000	0.000	0.000	0.000
108	A	126	ALA	0	-0.054	-0.019	22.652	0.020	0.020	0.000	0.000	0.000	0.000
109	A	127	ARG	1	0.780	0.880	20.305	0.102	0.102	0.000	0.000	0.000	0.000
110	A	128	ILE	0	0.020	0.019	21.265	0.016	0.016	0.000	0.000	0.000	0.000
111	A	129	SER	0	-0.004	-0.001	20.491	0.000	0.000	0.000	0.000	0.000	0.000
112	A	130	ALA	0	0.017	0.024	20.752	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	131	PRO	0	-0.014	-0.025	22.457	0.006	0.006	0.000	0.000	0.000	0.000
114	A	132	ALA	0	0.027	0.017	24.315	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	133	ALA	0	-0.038	-0.003	19.360	0.020	0.020	0.000	0.000	0.000	0.000
116	A	134	GLN	0	-0.014	-0.011	19.380	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	135	LEU	0	0.027	0.016	18.883	0.005	0.005	0.000	0.000	0.000	0.000
118	A	136	GLY	0	0.058	0.013	19.577	0.002	0.002	0.000	0.000	0.000	0.000
119	A	137	LEU	0	0.027	0.027	18.995	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	138	PRO	0	0.016	0.000	18.149	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	139	GLU	-1	-0.804	-0.903	16.498	0.048	0.048	0.000	0.000	0.000	0.000
122	A	140	LEU	0	0.050	0.024	19.738	0.008	0.008	0.000	0.000	0.000	0.000
123	A	141	GLN	0	-0.054	-0.025	21.947	0.005	0.005	0.000	0.000	0.000	0.000
124	A	142	LEU	0	-0.046	-0.023	16.889	0.016	0.016	0.000	0.000	0.000	0.000
125	A	143	GLY	0	-0.013	-0.025	21.118	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	144	VAL	0	-0.027	-0.010	17.712	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	145	ILE	0	-0.010	-0.024	20.494	0.011	0.011	0.000	0.000	0.000	0.000
128	A	146	PRO	0	-0.020	-0.018	18.752	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	147	GLY	0	0.054	0.033	17.610	0.003	0.003	0.000	0.000	0.000	0.000
130	A	148	PHE	0	-0.052	-0.033	12.256	-0.054	-0.054	0.000	0.000	0.000	0.000
131	A	149	GLY	0	0.084	0.033	17.432	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	150	GLY	0	-0.023	-0.011	20.211	0.017	0.017	0.000	0.000	0.000	0.000
133	A	151	THR	0	-0.122	-0.100	21.661	0.019	0.019	0.000	0.000	0.000	0.000
134	A	152	GLN	0	0.005	-0.012	24.176	0.010	0.010	0.000	0.000	0.000	0.000
135	A	153	ARG	1	0.810	0.877	20.235	0.236	0.236	0.000	0.000	0.000	0.000
136	A	154	LEU	0	0.038	0.023	23.861	0.008	0.008	0.000	0.000	0.000	0.000
137	A	155	PRO	0	0.000	-0.015	25.575	0.008	0.008	0.000	0.000	0.000	0.000
138	A	156	ARG	1	0.866	0.949	28.230	0.098	0.098	0.000	0.000	0.000	0.000
139	A	157	LEU	0	-0.011	0.001	24.279	0.001	0.001	0.000	0.000	0.000	0.000
140	A	158	VAL	0	-0.050	-0.020	26.938	0.007	0.007	0.000	0.000	0.000	0.000
141	A	159	GLY	0	0.027	0.028	29.744	0.008	0.008	0.000	0.000	0.000	0.000
142	A	160	LEU	0	0.035	0.002	31.136	0.001	0.001	0.000	0.000	0.000	0.000
143	A	161	THR	0	0.027	0.002	32.562	0.002	0.002	0.000	0.000	0.000	0.000
144	A	162	LYS	1	0.849	0.930	29.243	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	163	ALA	0	0.030	0.024	28.001	0.007	0.007	0.000	0.000	0.000	0.000
146	A	164	LEU	0	0.007	0.003	28.181	0.005	0.005	0.000	0.000	0.000	0.000
147	A	165	GLU	-1	-0.868	-0.911	30.124	0.042	0.042	0.000	0.000	0.000	0.000
148	A	166	MET	0	-0.001	0.004	24.236	0.006	0.006	0.000	0.000	0.000	0.000
149	A	167	ILE	0	0.013	0.011	24.227	0.011	0.011	0.000	0.000	0.000	0.000
150	A	168	LEU	0	-0.020	-0.006	25.850	0.008	0.008	0.000	0.000	0.000	0.000
151	A	169	THR	0	-0.081	-0.065	28.284	0.010	0.010	0.000	0.000	0.000	0.000
152	A	170	SER	0	-0.063	-0.017	23.466	0.017	0.017	0.000	0.000	0.000	0.000
153	A	171	LYS	1	0.904	0.955	23.513	-0.084	-0.084	0.000	0.000	0.000	0.000
154	A	172	PRO	0	-0.032	-0.022	21.453	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	173	VAL	0	-0.009	0.006	23.406	0.000	0.000	0.000	0.000	0.000	0.000
156	A	174	LYS	1	0.896	0.943	23.629	-0.126	-0.126	0.000	0.000	0.000	0.000
157	A	175	ALA	0	0.057	0.029	23.210	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	176	GLU	-1	-0.867	-0.937	24.817	0.057	0.057	0.000	0.000	0.000	0.000
159	A	177	GLU	-1	-0.844	-0.935	28.572	0.035	0.035	0.000	0.000	0.000	0.000
160	A	178	GLY	0	0.038	0.013	25.982	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	179	HIS	0	-0.098	-0.057	27.050	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	180	SER	0	-0.067	-0.031	28.650	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	181	LEU	0	-0.006	-0.002	28.794	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	182	GLY	0	-0.006	-0.006	29.640	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	183	LEU	0	-0.045	-0.006	22.549	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	184	ILE	0	-0.031	-0.028	21.680	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	185	ASP	-1	-0.783	-0.885	25.195	-0.075	-0.075	0.000	0.000	0.000	0.000
168	A	186	ALA	0	-0.016	-0.015	25.943	0.003	0.003	0.000	0.000	0.000	0.000
169	A	187	VAL	0	-0.010	0.001	25.367	0.001	0.001	0.000	0.000	0.000	0.000
170	A	188	VAL	0	-0.002	0.012	24.316	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	189	PRO	0	0.050	0.016	24.808	0.013	0.013	0.000	0.000	0.000	0.000
172	A	190	PRO	0	0.047	0.008	20.708	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	191	ALA	0	-0.035	-0.009	21.201	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	192	GLU	-1	-0.894	-0.953	23.456	0.000	0.000	0.000	0.000	0.000	0.000
175	A	193	LEU	0	-0.043	0.005	17.864	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	194	VAL	0	0.078	0.018	17.478	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	195	THR	0	0.007	0.005	20.370	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	196	THR	0	0.011	-0.006	23.936	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	197	ALA	0	-0.001	0.004	20.771	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	198	ARG	1	0.917	0.945	20.674	0.136	0.136	0.000	0.000	0.000	0.000
181	A	199	ARG	1	0.847	0.906	23.499	0.063	0.063	0.000	0.000	0.000	0.000
182	A	200	TRP	0	0.056	0.014	25.080	0.007	0.007	0.000	0.000	0.000	0.000
183	A	201	ALA	0	0.024	0.003	23.156	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	202	LEU	0	0.018	-0.002	25.278	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	203	ASP	-1	-0.809	-0.882	28.211	-0.072	-0.072	0.000	0.000	0.000	0.000
186	A	204	ILE	0	-0.029	0.005	25.965	0.004	0.004	0.000	0.000	0.000	0.000
187	A	205	VAL	0	0.004	0.014	27.401	0.002	0.002	0.000	0.000	0.000	0.000
188	A	206	GLY	0	-0.068	-0.035	30.146	0.003	0.003	0.000	0.000	0.000	0.000
189	A	207	ARG	1	0.903	0.955	32.776	0.112	0.112	0.000	0.000	0.000	0.000
190	A	208	ARG	1	0.898	0.948	31.462	0.095	0.095	0.000	0.000	0.000	0.000
191	A	209	LYS	1	0.842	0.938	29.900	0.073	0.073	0.000	0.000	0.000	0.000
192	A	210	PRO	0	0.022	0.005	31.732	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	211	TRP	0	0.017	0.011	26.584	0.003	0.003	0.000	0.000	0.000	0.000
194	A	212	VAL	0	-0.016	-0.012	28.622	0.000	0.000	0.000	0.000	0.000	0.000
195	A	213	SER	0	0.052	0.032	26.408	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	214	SER	0	-0.015	-0.018	23.833	0.018	0.018	0.000	0.000	0.000	0.000
197	A	215	VAL	0	-0.025	-0.015	24.995	0.017	0.017	0.000	0.000	0.000	0.000
198	A	216	SER	0	-0.024	-0.012	26.946	0.004	0.004	0.000	0.000	0.000	0.000
199	A	217	LYS	1	0.859	0.938	29.942	0.084	0.084	0.000	0.000	0.000	0.000
200	A	218	THR	0	0.041	-0.014	31.727	0.000	0.000	0.000	0.000	0.000	0.000
201	A	219	ASP	-1	-0.850	-0.900	34.451	-0.064	-0.064	0.000	0.000	0.000	0.000
202	A	220	LYS	1	0.839	0.928	31.507	0.041	0.041	0.000	0.000	0.000	0.000
203	A	221	LEU	0	-0.054	-0.013	32.098	0.005	0.005	0.000	0.000	0.000	0.000
204	A	222	PRO	0	0.033	0.022	35.680	0.001	0.001	0.000	0.000	0.000	0.000
205	A	223	PRO	0	0.036	0.016	38.928	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	224	LEU	0	0.018	0.007	39.624	0.002	0.002	0.000	0.000	0.000	0.000
207	A	225	GLY	0	0.007	-0.006	40.788	0.001	0.001	0.000	0.000	0.000	0.000
208	A	226	GLU	-1	-0.829	-0.919	41.711	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	227	ALA	0	-0.004	-0.003	36.934	0.003	0.003	0.000	0.000	0.000	0.000
210	A	228	ARG	1	0.898	0.931	38.030	0.043	0.043	0.000	0.000	0.000	0.000
211	A	229	GLU	-1	-0.920	-0.932	39.887	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	230	ILE	0	-0.018	-0.017	36.285	0.004	0.004	0.000	0.000	0.000	0.000
213	A	231	LEU	0	-0.014	-0.016	32.931	0.004	0.004	0.000	0.000	0.000	0.000
214	A	232	THR	0	-0.020	-0.020	36.700	0.003	0.003	0.000	0.000	0.000	0.000
215	A	233	PHE	0	-0.008	0.002	38.771	0.004	0.004	0.000	0.000	0.000	0.000
216	A	234	ALA	0	0.002	0.002	34.462	0.004	0.004	0.000	0.000	0.000	0.000
217	A	235	LYS	1	0.928	0.972	33.722	0.033	0.033	0.000	0.000	0.000	0.000
218	A	236	ALA	0	0.020	0.020	36.456	0.004	0.004	0.000	0.000	0.000	0.000
219	A	237	GLN	0	-0.038	-0.024	36.463	0.005	0.005	0.000	0.000	0.000	0.000
220	A	238	THR	0	-0.053	-0.054	32.395	0.007	0.007	0.000	0.000	0.000	0.000
221	A	239	LEU	0	0.020	0.011	35.476	0.004	0.004	0.000	0.000	0.000	0.000
222	A	240	LYS	1	0.913	0.965	37.764	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	241	ARG	1	0.895	0.954	36.125	-0.033	-0.033	0.000	0.000	0.000	0.000
224	A	242	ALA	0	0.001	0.003	32.909	0.005	0.005	0.000	0.000	0.000	0.000
225	A	243	PRO	0	0.026	0.023	34.573	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	244	ASN	0	-0.030	-0.020	33.379	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	245	MET	0	-0.011	0.019	29.223	0.004	0.004	0.000	0.000	0.000	0.000
228	A	246	LYS	1	1.014	0.999	30.333	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	247	HIS	0	0.065	0.022	25.256	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	248	PRO	0	0.015	0.014	27.500	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	249	LEU	0	0.021	0.003	28.962	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	250	MET	0	0.009	0.011	27.852	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	251	CYS	0	0.001	0.007	25.592	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	252	LEU	0	-0.032	-0.016	27.339	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	253	ASP	-1	-0.894	-0.943	30.499	-0.038	-0.038	0.000	0.000	0.000	0.000
236	A	254	ALA	0	0.002	0.001	26.440	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	255	ILE	0	-0.011	-0.001	27.450	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	256	GLU	-1	-0.841	-0.913	29.692	-0.041	-0.041	0.000	0.000	0.000	0.000
239	A	257	VAL	0	-0.020	-0.015	30.905	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	258	GLY	0	0.093	0.035	29.932	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	259	ILE	0	-0.112	-0.045	30.760	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	260	VAL	0	-0.059	-0.032	33.719	0.000	0.000	0.000	0.000	0.000	0.000
243	A	261	SER	0	-0.063	-0.023	33.784	0.000	0.000	0.000	0.000	0.000	0.000
244	A	262	GLY	0	0.021	0.027	33.306	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	263	PRO	0	0.038	0.002	28.676	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	264	ARG	1	0.820	0.874	25.052	0.217	0.217	0.000	0.000	0.000	0.000
247	A	265	ALA	0	0.056	0.036	27.954	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	266	GLY	0	0.023	0.005	28.472	0.001	0.001	0.000	0.000	0.000	0.000
249	A	267	LEU	0	-0.043	-0.011	22.280	0.004	0.004	0.000	0.000	0.000	0.000
250	A	268	GLU	-1	-0.892	-0.947	24.172	-0.173	-0.173	0.000	0.000	0.000	0.000
251	A	269	LYS	1	0.858	0.940	25.798	0.082	0.082	0.000	0.000	0.000	0.000
252	A	270	GLU	-1	-0.777	-0.866	20.948	-0.144	-0.144	0.000	0.000	0.000	0.000
253	A	271	ALA	0	0.018	0.001	21.212	0.005	0.005	0.000	0.000	0.000	0.000
254	A	272	GLU	-1	-0.836	-0.902	22.171	-0.083	-0.083	0.000	0.000	0.000	0.000
255	A	273	VAL	0	0.018	0.000	24.691	0.011	0.011	0.000	0.000	0.000	0.000
256	A	274	ALA	0	0.018	0.004	19.500	0.019	0.019	0.000	0.000	0.000	0.000
257	A	275	SER	0	-0.029	-0.006	20.605	0.014	0.014	0.000	0.000	0.000	0.000
258	A	276	GLN	0	-0.097	-0.061	21.603	0.020	0.020	0.000	0.000	0.000	0.000
259	A	277	VAL	0	0.013	0.018	21.930	0.017	0.017	0.000	0.000	0.000	0.000
260	A	278	VAL	0	0.012	0.004	18.479	0.022	0.022	0.000	0.000	0.000	0.000
261	A	279	LYS	1	0.882	0.937	21.584	0.088	0.088	0.000	0.000	0.000	0.000
262	A	280	LEU	0	-0.024	-0.004	24.566	0.006	0.006	0.000	0.000	0.000	0.000
263	A	281	ASP	-1	-0.794	-0.896	25.680	0.049	0.049	0.000	0.000	0.000	0.000
264	A	282	THR	0	-0.011	-0.009	27.729	0.008	0.008	0.000	0.000	0.000	0.000
265	A	283	THR	0	-0.049	-0.020	22.803	0.016	0.016	0.000	0.000	0.000	0.000
266	A	284	LYS	1	0.882	0.946	22.483	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	285	GLY	0	0.019	0.021	23.481	0.022	0.022	0.000	0.000	0.000	0.000
268	A	286	LEU	0	-0.016	-0.021	23.452	0.015	0.015	0.000	0.000	0.000	0.000
269	A	287	ILE	0	-0.011	-0.004	18.105	0.029	0.029	0.000	0.000	0.000	0.000
270	A	288	HIS	0	-0.060	-0.027	20.194	0.054	0.054	0.000	0.000	0.000	0.000
271	A	289	VAL	0	0.009	0.011	22.428	0.025	0.025	0.000	0.000	0.000	0.000
272	A	290	PHE	0	-0.005	0.003	15.229	0.027	0.027	0.000	0.000	0.000	0.000
273	A	291	PHE	0	0.000	-0.014	14.220	0.044	0.044	0.000	0.000	0.000	0.000
274	A	292	SER	0	-0.013	-0.012	19.517	0.027	0.027	0.000	0.000	0.000	0.000
275	A	293	GLN	0	-0.015	-0.012	22.476	-0.020	-0.020	0.000	0.000	0.000	0.000
276	A	294	ARG	1	0.876	0.946	14.007	-0.646	-0.646	0.000	0.000	0.000	0.000
277	A	295	GLY	0	-0.030	-0.008	20.982	0.020	0.020	0.000	0.000	0.000	0.000
278	A	296	THR	0	-0.002	-0.001	22.414	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	297	ALA	0	-0.027	-0.008	23.730	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	298	LYS	1	0.926	0.964	18.891	-0.505	-0.505	0.000	0.000	0.000	0.000
281	A	299	VAL	0	0.036	0.009	24.749	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	300	PRO	0	0.032	0.008	26.671	0.001	0.001	0.000	0.000	0.000	0.000
283	A	301	GLY	0	0.035	0.017	28.568	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	302	VAL	0	-0.077	-0.034	29.766	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	303	THR	0	0.021	-0.007	25.520	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	304	ASP	-1	-0.889	-0.924	25.085	0.298	0.298	0.000	0.000	0.000	0.000
287	A	305	ARG	1	0.888	0.932	26.125	-0.194	-0.194	0.000	0.000	0.000	0.000
288	A	306	GLY	0	0.021	0.023	25.669	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	307	LEU	0	-0.040	-0.010	26.747	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	308	VAL	0	0.007	-0.004	25.784	0.028	0.028	0.000	0.000	0.000	0.000
291	A	309	PRO	0	-0.030	0.004	26.647	-0.020	-0.020	0.000	0.000	0.000	0.000
292	A	310	ARG	1	0.830	0.904	29.550	-0.161	-0.161	0.000	0.000	0.000	0.000
293	A	311	LYS	1	0.876	0.931	31.229	-0.177	-0.177	0.000	0.000	0.000	0.000
294	A	312	ILE	0	0.020	0.009	33.231	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	313	LYS	1	0.856	0.900	35.578	-0.137	-0.137	0.000	0.000	0.000	0.000
296	A	314	LYS	1	0.849	0.925	37.777	-0.099	-0.099	0.000	0.000	0.000	0.000
297	A	315	VAL	0	0.003	0.006	38.162	0.003	0.003	0.000	0.000	0.000	0.000
298	A	316	ALA	0	0.028	0.022	41.415	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	317	ILE	0	-0.042	-0.031	41.537	0.004	0.004	0.000	0.000	0.000	0.000
300	A	318	ILE	0	0.034	0.022	45.635	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	319	GLY	0	0.067	0.018	48.927	0.001	0.001	0.000	0.000	0.000	0.000
302	A	320	GLY	0	0.030	0.038	48.785	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	321	GLY	0	0.048	0.024	50.345	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	322	LEU	0	0.004	0.015	46.527	0.002	0.002	0.000	0.000	0.000	0.000
305	A	323	MET	0	0.042	0.022	41.834	0.001	0.001	0.000	0.000	0.000	0.000
306	A	324	GLY	0	0.051	0.023	44.285	0.005	0.005	0.000	0.000	0.000	0.000
307	A	325	SER	0	-0.040	-0.034	44.599	0.004	0.004	0.000	0.000	0.000	0.000
308	A	326	GLY	0	0.035	0.020	42.819	0.002	0.002	0.000	0.000	0.000	0.000
309	A	327	ILE	0	0.028	0.005	39.486	0.005	0.005	0.000	0.000	0.000	0.000
310	A	328	ALA	0	0.042	0.019	39.765	0.006	0.006	0.000	0.000	0.000	0.000
311	A	329	THR	0	-0.039	-0.023	39.558	0.001	0.001	0.000	0.000	0.000	0.000
312	A	330	ALA	0	0.022	-0.002	35.916	0.003	0.003	0.000	0.000	0.000	0.000
313	A	331	LEU	0	0.001	0.011	35.666	0.008	0.008	0.000	0.000	0.000	0.000
314	A	332	ILE	0	0.000	0.010	36.392	0.006	0.006	0.000	0.000	0.000	0.000
315	A	333	LEU	0	-0.076	-0.039	35.228	0.000	0.000	0.000	0.000	0.000	0.000
316	A	334	SER	0	-0.084	-0.040	31.978	0.010	0.010	0.000	0.000	0.000	0.000
317	A	335	ASN	0	-0.061	-0.033	32.129	0.009	0.009	0.000	0.000	0.000	0.000
318	A	336	TYR	0	0.027	0.015	31.845	0.007	0.007	0.000	0.000	0.000	0.000
319	A	337	PRO	0	-0.020	-0.011	37.313	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	338	VAL	0	0.006	0.016	40.350	0.002	0.002	0.000	0.000	0.000	0.000
321	A	339	ILE	0	0.009	0.004	42.872	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	340	LEU	0	-0.022	-0.005	46.150	0.002	0.002	0.000	0.000	0.000	0.000
323	A	341	LYS	1	0.868	0.954	48.670	-0.069	-0.069	0.000	0.000	0.000	0.000
324	A	342	GLU	-1	-0.862	-0.942	51.781	0.066	0.066	0.000	0.000	0.000	0.000
325	A	343	VAL	0	-0.037	-0.014	54.595	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	344	ASN	0	0.029	-0.001	58.194	0.000	0.000	0.000	0.000	0.000	0.000
327	A	345	GLU	-1	-0.846	-0.931	58.338	0.050	0.050	0.000	0.000	0.000	0.000
328	A	346	LYS	1	0.901	0.964	58.394	-0.049	-0.049	0.000	0.000	0.000	0.000
329	A	347	PHE	0	0.009	-0.015	56.177	0.000	0.000	0.000	0.000	0.000	0.000
330	A	348	LEU	0	0.053	0.036	52.347	0.003	0.003	0.000	0.000	0.000	0.000
331	A	349	GLU	-1	-0.875	-0.945	53.390	0.062	0.062	0.000	0.000	0.000	0.000
332	A	350	ALA	0	-0.070	-0.019	54.381	0.000	0.000	0.000	0.000	0.000	0.000
333	A	351	GLY	0	-0.007	-0.014	50.928	0.001	0.001	0.000	0.000	0.000	0.000
334	A	352	ILE	0	-0.003	-0.010	49.250	0.004	0.004	0.000	0.000	0.000	0.000
335	A	353	GLY	0	0.033	0.026	49.431	0.001	0.001	0.000	0.000	0.000	0.000
336	A	354	ARG	1	0.886	0.932	48.460	-0.064	-0.064	0.000	0.000	0.000	0.000
337	A	355	VAL	0	0.001	0.011	43.873	0.002	0.002	0.000	0.000	0.000	0.000
338	A	356	LYS	1	0.953	0.974	45.184	-0.060	-0.060	0.000	0.000	0.000	0.000
339	A	357	ALA	0	-0.004	0.001	46.488	0.000	0.000	0.000	0.000	0.000	0.000
340	A	358	ASN	0	-0.024	-0.019	42.671	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	359	LEU	0	-0.032	-0.020	40.958	0.003	0.003	0.000	0.000	0.000	0.000
342	A	360	GLN	0	0.060	0.020	42.679	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	361	SER	0	-0.032	-0.003	43.542	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	362	ARG	1	0.884	0.945	34.649	-0.109	-0.109	0.000	0.000	0.000	0.000
345	A	363	VAL	0	0.037	0.028	39.926	0.002	0.002	0.000	0.000	0.000	0.000
346	A	364	ARG	1	0.964	0.996	42.378	-0.058	-0.058	0.000	0.000	0.000	0.000
347	A	365	LYS	1	0.892	0.928	41.376	-0.060	-0.060	0.000	0.000	0.000	0.000
348	A	366	GLY	0	0.049	0.028	38.665	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	367	SER	0	0.022	0.022	35.886	0.000	0.000	0.000	0.000	0.000	0.000
350	A	368	MET	0	-0.045	-0.014	33.916	0.007	0.007	0.000	0.000	0.000	0.000
351	A	369	SER	0	0.008	0.001	37.829	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	370	GLN	0	0.051	0.007	39.508	0.001	0.001	0.000	0.000	0.000	0.000
353	A	371	GLU	-1	-0.794	-0.887	40.999	0.071	0.071	0.000	0.000	0.000	0.000
354	A	372	LYS	1	0.950	0.978	34.912	-0.107	-0.107	0.000	0.000	0.000	0.000
355	A	373	PHE	0	-0.039	-0.034	36.979	0.006	0.006	0.000	0.000	0.000	0.000
356	A	374	GLU	-1	-0.841	-0.901	41.730	0.061	0.061	0.000	0.000	0.000	0.000
357	A	375	LYS	1	0.859	0.904	40.579	-0.072	-0.072	0.000	0.000	0.000	0.000
358	A	376	THR	0	-0.022	-0.002	38.088	0.001	0.001	0.000	0.000	0.000	0.000
359	A	377	MET	0	-0.010	-0.007	40.934	0.003	0.003	0.000	0.000	0.000	0.000
360	A	378	SER	0	-0.017	-0.002	43.128	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	379	LEU	0	-0.052	-0.021	38.406	0.000	0.000	0.000	0.000	0.000	0.000
362	A	380	LEU	0	-0.009	0.004	42.784	0.002	0.002	0.000	0.000	0.000	0.000
363	A	381	LYS	1	0.897	0.943	45.151	-0.088	-0.088	0.000	0.000	0.000	0.000
364	A	382	GLY	0	0.049	0.024	48.275	0.002	0.002	0.000	0.000	0.000	0.000
365	A	383	SER	0	0.024	0.008	51.116	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	384	LEU	0	0.006	0.008	53.446	0.001	0.001	0.000	0.000	0.000	0.000
367	A	385	ASP	-1	-0.828	-0.923	54.946	0.063	0.063	0.000	0.000	0.000	0.000
368	A	386	TYR	0	0.005	-0.030	52.258	0.004	0.004	0.000	0.000	0.000	0.000
369	A	387	GLU	-1	-0.731	-0.825	52.613	0.072	0.072	0.000	0.000	0.000	0.000
370	A	388	SER	0	-0.051	-0.015	50.287	0.002	0.002	0.000	0.000	0.000	0.000
371	A	389	PHE	0	-0.020	-0.047	48.049	0.005	0.005	0.000	0.000	0.000	0.000
372	A	390	ARG	1	0.824	0.895	48.038	-0.069	-0.069	0.000	0.000	0.000	0.000
373	A	391	ASP	-1	-0.840	-0.918	44.924	0.101	0.101	0.000	0.000	0.000	0.000
374	A	392	VAL	0	-0.057	-0.003	43.312	0.005	0.005	0.000	0.000	0.000	0.000
375	A	393	ASP	-1	-0.738	-0.838	38.878	0.136	0.136	0.000	0.000	0.000	0.000
376	A	394	MET	0	-0.046	-0.031	37.797	0.009	0.009	0.000	0.000	0.000	0.000
377	A	395	VAL	0	0.026	0.012	40.995	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	396	ILE	0	-0.026	-0.011	39.001	0.004	0.004	0.000	0.000	0.000	0.000
379	A	397	GLU	-1	-0.762	-0.843	43.540	0.084	0.084	0.000	0.000	0.000	0.000
380	A	398	ALA	0	-0.042	-0.030	45.479	0.003	0.003	0.000	0.000	0.000	0.000
381	A	399	VAL	0	-0.019	-0.014	47.459	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	400	ILE	0	0.015	-0.002	50.785	0.002	0.002	0.000	0.000	0.000	0.000
383	A	401	GLU	-1	-0.684	-0.807	49.356	0.084	0.084	0.000	0.000	0.000	0.000
384	A	402	ASN	0	0.010	-0.002	52.864	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	403	ILE	0	0.100	0.036	54.079	0.001	0.001	0.000	0.000	0.000	0.000
386	A	404	SER	0	0.013	0.012	55.461	0.002	0.002	0.000	0.000	0.000	0.000
387	A	405	LEU	0	-0.007	-0.008	55.458	0.000	0.000	0.000	0.000	0.000	0.000
388	A	406	LYS	1	0.807	0.889	49.286	-0.080	-0.080	0.000	0.000	0.000	0.000
389	A	407	GLN	0	-0.003	-0.005	52.852	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	408	GLN	0	-0.063	-0.027	54.556	0.000	0.000	0.000	0.000	0.000	0.000
391	A	409	ILE	0	-0.013	-0.007	50.718	0.001	0.001	0.000	0.000	0.000	0.000
392	A	410	PHE	0	0.028	-0.010	46.254	0.002	0.002	0.000	0.000	0.000	0.000
393	A	411	ALA	0	0.024	0.027	51.413	0.002	0.002	0.000	0.000	0.000	0.000
394	A	412	ASP	-1	-0.829	-0.908	54.314	0.066	0.066	0.000	0.000	0.000	0.000
395	A	413	LEU	0	-0.027	-0.016	47.219	0.001	0.001	0.000	0.000	0.000	0.000
396	A	414	GLU	-1	-0.785	-0.866	49.764	0.087	0.087	0.000	0.000	0.000	0.000
397	A	415	LYS	1	0.849	0.938	50.786	-0.066	-0.066	0.000	0.000	0.000	0.000
398	A	416	TYR	0	-0.054	-0.044	52.435	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	417	CYS	0	-0.059	-0.014	46.933	0.002	0.002	0.000	0.000	0.000	0.000
400	A	418	PRO	0	0.002	0.009	44.817	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	419	GLN	0	0.042	0.011	46.078	0.004	0.004	0.000	0.000	0.000	0.000
402	A	420	HIS	0	-0.027	-0.022	40.024	0.001	0.001	0.000	0.000	0.000	0.000
403	A	421	CYS	0	-0.088	-0.026	41.001	0.008	0.008	0.000	0.000	0.000	0.000
404	A	422	ILE	0	0.007	0.000	36.762	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	423	LEU	0	0.013	0.005	41.338	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	424	ALA	0	0.019	0.010	40.346	0.000	0.000	0.000	0.000	0.000	0.000
407	A	425	SER	0	-0.001	-0.018	42.389	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	426	ASN	0	-0.024	-0.029	42.200	0.010	0.010	0.000	0.000	0.000	0.000
409	A	427	THR	0	-0.050	-0.029	43.764	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	428	SER	0	-0.048	-0.059	44.379	0.003	0.003	0.000	0.000	0.000	0.000
411	A	429	THR	0	-0.083	-0.060	46.034	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	430	ILE	0	-0.017	0.003	48.547	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	431	ASP	-1	-0.741	-0.851	47.886	0.092	0.092	0.000	0.000	0.000	0.000
414	A	432	LEU	0	0.061	0.013	42.411	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	433	ASN	0	-0.062	-0.048	46.576	0.002	0.002	0.000	0.000	0.000	0.000
416	A	434	LYS	1	0.913	0.954	48.775	-0.077	-0.077	0.000	0.000	0.000	0.000
417	A	435	ILE	0	-0.006	0.009	48.049	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	436	GLY	0	0.030	0.002	49.617	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	437	GLU	-1	-0.954	-0.965	50.567	0.072	0.072	0.000	0.000	0.000	0.000
420	A	438	ARG	1	0.841	0.920	53.772	-0.065	-0.065	0.000	0.000	0.000	0.000
421	A	439	THR	0	-0.046	-0.004	50.655	0.000	0.000	0.000	0.000	0.000	0.000
422	A	440	LYS	1	0.905	0.950	51.189	-0.075	-0.075	0.000	0.000	0.000	0.000
423	A	441	SER	0	0.037	-0.006	46.689	0.003	0.003	0.000	0.000	0.000	0.000
424	A	442	GLN	0	-0.023	-0.030	45.934	0.006	0.006	0.000	0.000	0.000	0.000
425	A	443	ASP	-1	-0.867	-0.934	42.013	0.122	0.122	0.000	0.000	0.000	0.000
426	A	444	ARG	1	0.837	0.904	41.143	-0.097	-0.097	0.000	0.000	0.000	0.000
427	A	445	ILE	0	-0.015	0.017	42.330	0.002	0.002	0.000	0.000	0.000	0.000
428	A	446	VAL	0	-0.034	-0.014	37.576	0.004	0.004	0.000	0.000	0.000	0.000
429	A	447	GLY	0	0.037	0.018	40.100	-0.006	-0.006	0.000	0.000	0.000	0.000
430	A	448	ALA	0	-0.062	-0.019	38.077	0.010	0.010	0.000	0.000	0.000	0.000
431	A	449	HIS	0	0.001	0.011	38.572	-0.012	-0.012	0.000	0.000	0.000	0.000
432	A	450	PHE	0	0.004	-0.007	36.071	0.009	0.009	0.000	0.000	0.000	0.000
433	A	451	PHE	0	0.062	0.023	36.918	-0.006	-0.006	0.000	0.000	0.000	0.000
434	A	452	SER	0	-0.039	-0.007	39.779	0.002	0.002	0.000	0.000	0.000	0.000
435	A	453	PRO	0	0.049	0.008	40.323	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	454	ALA	0	0.068	0.040	39.324	0.005	0.005	0.000	0.000	0.000	0.000
437	A	455	HIS	0	-0.008	-0.005	37.298	0.012	0.012	0.000	0.000	0.000	0.000
438	A	456	ILE	0	-0.089	-0.045	36.021	0.002	0.002	0.000	0.000	0.000	0.000
439	A	457	MET	0	0.035	0.034	34.886	0.007	0.007	0.000	0.000	0.000	0.000
440	A	458	PRO	0	0.050	0.013	30.643	0.004	0.004	0.000	0.000	0.000	0.000
441	A	459	LEU	0	0.002	0.028	31.504	0.015	0.015	0.000	0.000	0.000	0.000
442	A	460	LEU	0	-0.031	-0.014	32.589	-0.007	-0.007	0.000	0.000	0.000	0.000
443	A	461	GLU	-1	-0.702	-0.857	33.421	0.138	0.138	0.000	0.000	0.000	0.000
444	A	462	ILE	0	-0.043	-0.010	31.855	-0.005	-0.005	0.000	0.000	0.000	0.000
445	A	463	VAL	0	0.001	0.002	35.768	0.005	0.005	0.000	0.000	0.000	0.000
446	A	464	ARG	1	0.955	0.989	33.438	-0.174	-0.174	0.000	0.000	0.000	0.000
447	A	465	THR	0	0.019	-0.017	38.699	-0.007	-0.007	0.000	0.000	0.000	0.000
448	A	466	ASN	0	-0.017	-0.019	40.348	0.009	0.009	0.000	0.000	0.000	0.000
449	A	467	HIS	0	0.038	0.019	42.140	0.004	0.004	0.000	0.000	0.000	0.000
450	A	468	THR	0	-0.034	0.001	38.088	0.002	0.002	0.000	0.000	0.000	0.000
451	A	469	SER	0	0.036	0.030	38.158	0.009	0.009	0.000	0.000	0.000	0.000
452	A	470	ALA	0	0.008	-0.014	32.777	0.004	0.004	0.000	0.000	0.000	0.000
453	A	471	GLN	0	-0.010	-0.025	31.613	0.013	0.013	0.000	0.000	0.000	0.000
454	A	472	VAL	0	0.053	0.036	33.812	0.006	0.006	0.000	0.000	0.000	0.000
455	A	473	ILE	0	-0.007	0.000	31.966	0.004	0.004	0.000	0.000	0.000	0.000
456	A	474	VAL	0	-0.008	-0.010	28.290	0.010	0.010	0.000	0.000	0.000	0.000
457	A	475	ASP	-1	-0.728	-0.842	29.947	0.203	0.203	0.000	0.000	0.000	0.000
458	A	476	LEU	0	0.010	-0.004	31.797	0.005	0.005	0.000	0.000	0.000	0.000
459	A	477	LEU	0	-0.026	-0.016	27.227	0.003	0.003	0.000	0.000	0.000	0.000
460	A	478	ASP	-1	-0.809	-0.900	26.357	0.310	0.310	0.000	0.000	0.000	0.000
461	A	479	VAL	0	-0.016	-0.010	28.607	0.002	0.002	0.000	0.000	0.000	0.000
462	A	480	GLY	0	0.043	0.012	30.763	-0.006	-0.006	0.000	0.000	0.000	0.000
463	A	481	LYS	1	0.981	0.993	20.440	-0.427	-0.427	0.000	0.000	0.000	0.000
464	A	482	LYS	1	0.760	0.875	25.503	-0.287	-0.287	0.000	0.000	0.000	0.000
465	A	483	ILE	0	-0.052	-0.017	28.668	-0.009	-0.009	0.000	0.000	0.000	0.000
466	A	484	LYS	1	0.811	0.898	27.082	-0.209	-0.209	0.000	0.000	0.000	0.000
467	A	485	LYS	1	0.844	0.944	28.779	-0.157	-0.157	0.000	0.000	0.000	0.000
468	A	486	THR	0	-0.017	-0.011	26.999	0.026	0.026	0.000	0.000	0.000	0.000
469	A	487	PRO	0	-0.035	-0.016	27.511	-0.015	-0.015	0.000	0.000	0.000	0.000
470	A	488	VAL	0	0.043	0.034	28.820	0.018	0.018	0.000	0.000	0.000	0.000
471	A	489	VAL	0	-0.025	-0.013	30.924	-0.010	-0.010	0.000	0.000	0.000	0.000
472	A	490	VAL	0	-0.018	0.004	32.892	0.002	0.002	0.000	0.000	0.000	0.000
473	A	491	GLY	0	0.010	0.010	35.914	0.000	0.000	0.000	0.000	0.000	0.000
474	A	492	ASN	0	-0.041	-0.038	38.960	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	493	CYS	0	-0.014	0.010	41.872	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	494	THR	0	0.038	0.011	44.495	0.003	0.003	0.000	0.000	0.000	0.000
477	A	495	GLY	0	0.031	0.008	44.403	0.000	0.000	0.000	0.000	0.000	0.000
478	A	496	PHE	0	-0.082	-0.049	39.846	0.004	0.004	0.000	0.000	0.000	0.000
479	A	497	ALA	0	0.027	0.016	36.611	0.000	0.000	0.000	0.000	0.000	0.000
480	A	498	VAL	0	-0.015	-0.017	36.203	-0.005	-0.005	0.000	0.000	0.000	0.000
481	A	499	ASN	0	0.022	-0.010	38.687	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	500	ARG	1	0.746	0.835	41.913	-0.098	-0.098	0.000	0.000	0.000	0.000
483	A	501	MET	0	-0.054	-0.005	35.136	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	502	PHE	0	0.011	-0.019	37.268	-0.003	-0.003	0.000	0.000	0.000	0.000
485	A	503	PHE	0	0.015	0.027	42.539	-0.004	-0.004	0.000	0.000	0.000	0.000
486	A	504	PRO	0	-0.005	-0.005	44.364	-0.004	-0.004	0.000	0.000	0.000	0.000
487	A	505	TYR	0	0.032	0.023	42.709	-0.004	-0.004	0.000	0.000	0.000	0.000
488	A	506	THR	0	0.026	-0.007	45.668	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	507	GLN	0	0.056	0.033	48.639	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	508	ALA	0	0.017	0.011	48.210	-0.003	-0.003	0.000	0.000	0.000	0.000
491	A	509	ALA	0	0.004	0.006	48.886	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	510	MET	0	-0.003	-0.016	50.770	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	511	PHE	0	0.028	0.020	53.673	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	512	LEU	0	0.023	0.005	50.400	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	513	VAL	0	-0.031	-0.008	54.243	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	514	GLU	-1	-0.776	-0.834	56.694	0.037	0.037	0.000	0.000	0.000	0.000
497	A	515	CYS	0	-0.041	0.006	57.507	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	516	GLY	0	0.116	0.048	59.488	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	517	ALA	0	-0.111	-0.054	54.396	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	518	ASP	-1	-0.829	-0.926	55.530	0.031	0.031	0.000	0.000	0.000	0.000
501	A	519	PRO	0	0.080	0.021	53.615	0.001	0.001	0.000	0.000	0.000	0.000
502	A	520	TYR	0	0.038	0.018	51.993	0.003	0.003	0.000	0.000	0.000	0.000
503	A	521	LEU	0	-0.041	-0.014	51.125	0.000	0.000	0.000	0.000	0.000	0.000
504	A	522	ILE	0	0.013	0.009	48.524	0.001	0.001	0.000	0.000	0.000	0.000
505	A	523	ASP	-1	-0.783	-0.906	47.441	0.049	0.049	0.000	0.000	0.000	0.000
506	A	524	ARG	1	0.811	0.903	46.141	-0.027	-0.027	0.000	0.000	0.000	0.000
507	A	525	ALA	0	-0.017	-0.008	45.435	0.000	0.000	0.000	0.000	0.000	0.000
508	A	526	ILE	0	0.018	-0.006	42.249	0.001	0.001	0.000	0.000	0.000	0.000
509	A	527	SER	0	-0.039	-0.036	41.581	0.004	0.004	0.000	0.000	0.000	0.000
510	A	528	LYS	1	0.827	0.912	41.019	-0.029	-0.029	0.000	0.000	0.000	0.000
511	A	529	PHE	0	-0.029	-0.011	37.192	0.000	0.000	0.000	0.000	0.000	0.000
512	A	530	GLY	0	0.034	-0.014	36.391	0.002	0.002	0.000	0.000	0.000	0.000
513	A	531	MET	0	-0.049	0.025	36.837	0.006	0.006	0.000	0.000	0.000	0.000
514	A	532	PRO	0	-0.019	-0.008	37.320	-0.004	-0.004	0.000	0.000	0.000	0.000
515	A	533	MET	0	-0.079	-0.027	39.867	-0.002	-0.002	0.000	0.000	0.000	0.000
516	A	534	GLY	0	0.051	0.040	43.240	0.001	0.001	0.000	0.000	0.000	0.000
517	A	535	PRO	0	0.028	0.009	45.614	0.002	0.002	0.000	0.000	0.000	0.000
518	A	536	PHE	0	0.040	0.012	47.227	0.002	0.002	0.000	0.000	0.000	0.000
519	A	537	ARG	1	0.952	0.986	47.459	-0.048	-0.048	0.000	0.000	0.000	0.000
520	A	538	LEU	0	-0.006	-0.028	42.700	0.001	0.001	0.000	0.000	0.000	0.000
521	A	539	CYS	0	-0.018	-0.018	46.838	0.002	0.002	0.000	0.000	0.000	0.000
522	A	540	ASP	-1	-0.877	-0.923	49.687	0.044	0.044	0.000	0.000	0.000	0.000
523	A	541	LEU	0	-0.104	-0.049	44.681	0.000	0.000	0.000	0.000	0.000	0.000
524	A	542	VAL	0	-0.029	-0.015	45.904	0.001	0.001	0.000	0.000	0.000	0.000
525	A	543	GLY	0	0.036	0.034	48.466	0.001	0.001	0.000	0.000	0.000	0.000
526	A	544	PHE	0	0.035	0.004	52.232	0.002	0.002	0.000	0.000	0.000	0.000
527	A	545	GLY	0	0.058	0.027	54.618	0.001	0.001	0.000	0.000	0.000	0.000
528	A	546	VAL	0	-0.026	-0.018	48.703	0.001	0.001	0.000	0.000	0.000	0.000
529	A	547	ALA	0	0.012	0.005	49.839	0.002	0.002	0.000	0.000	0.000	0.000
530	A	548	ILE	0	-0.004	0.005	50.866	0.001	0.001	0.000	0.000	0.000	0.000
531	A	549	ALA	0	0.000	0.009	52.691	0.000	0.000	0.000	0.000	0.000	0.000
532	A	550	THR	0	-0.063	-0.049	47.579	0.002	0.002	0.000	0.000	0.000	0.000
533	A	551	ALA	0	-0.004	0.003	49.417	0.002	0.002	0.000	0.000	0.000	0.000
534	A	552	THR	0	-0.012	-0.017	51.203	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	553	GLN	0	0.032	0.016	47.025	0.002	0.002	0.000	0.000	0.000	0.000
536	A	554	PHE	0	0.006	0.005	45.455	0.001	0.001	0.000	0.000	0.000	0.000
537	A	555	ILE	0	-0.034	-0.009	50.822	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	556	GLU	-1	-0.923	-0.958	54.271	0.056	0.056	0.000	0.000	0.000	0.000
539	A	557	ASN	0	-0.069	-0.024	50.986	0.003	0.003	0.000	0.000	0.000	0.000
540	A	558	PHE	0	0.019	0.001	46.563	0.002	0.002	0.000	0.000	0.000	0.000
541	A	559	SER	0	0.066	0.056	52.140	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	560	GLU	-1	-0.861	-0.929	52.146	0.059	0.059	0.000	0.000	0.000	0.000
543	A	561	ARG	1	0.748	0.851	46.644	-0.070	-0.070	0.000	0.000	0.000	0.000
544	A	562	THR	0	-0.067	-0.027	51.047	0.001	0.001	0.000	0.000	0.000	0.000
545	A	563	TYR	0	-0.039	-0.068	53.063	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	564	LYS	1	0.930	0.972	54.993	-0.044	-0.044	0.000	0.000	0.000	0.000
547	A	565	SER	0	-0.020	-0.028	56.454	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	566	MET	0	0.013	-0.009	58.197	0.002	0.002	0.000	0.000	0.000	0.000
549	A	567	ILE	0	0.036	0.024	57.532	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	568	ILE	0	0.016	-0.003	53.897	0.000	0.000	0.000	0.000	0.000	0.000
551	A	569	PRO	0	-0.044	-0.032	58.462	0.000	0.000	0.000	0.000	0.000	0.000
552	A	570	LEU	0	0.077	0.040	61.217	0.000	0.000	0.000	0.000	0.000	0.000
553	A	571	MET	0	-0.031	-0.007	57.967	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	572	GLN	0	-0.052	-0.034	57.966	0.001	0.001	0.000	0.000	0.000	0.000
555	A	573	GLU	-1	-0.978	-0.974	61.992	0.035	0.035	0.000	0.000	0.000	0.000
556	A	574	ASP	-1	-0.880	-0.921	64.983	0.030	0.030	0.000	0.000	0.000	0.000
557	A	575	LYS	1	0.798	0.892	61.623	-0.034	-0.034	0.000	0.000	0.000	0.000
558	A	597	ASP	-1	-0.992	-1.004	51.570	0.032	0.032	0.000	0.000	0.000	0.000
559	A	598	PRO	0	-0.065	-0.020	51.077	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	599	GLU	-1	-0.900	-0.961	53.529	0.030	0.030	0.000	0.000	0.000	0.000
561	A	600	LEU	0	-0.041	-0.021	55.015	0.001	0.001	0.000	0.000	0.000	0.000
562	A	601	LYS	1	0.934	0.968	55.466	-0.040	-0.040	0.000	0.000	0.000	0.000
563	A	602	LYS	1	0.985	0.979	60.431	-0.022	-0.022	0.000	0.000	0.000	0.000
564	A	603	TYR	0	-0.032	-0.030	61.077	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	604	ILE	0	0.044	0.024	57.627	0.001	0.001	0.000	0.000	0.000	0.000
566	A	605	GLU	-1	-0.778	-0.856	61.058	0.029	0.029	0.000	0.000	0.000	0.000
567	A	606	LYS	1	0.944	0.966	63.548	-0.025	-0.025	0.000	0.000	0.000	0.000
568	A	607	ALA	0	0.015	0.012	62.260	0.000	0.000	0.000	0.000	0.000	0.000
569	A	608	ARG	1	0.800	0.862	59.193	-0.029	-0.029	0.000	0.000	0.000	0.000
570	A	609	SER	0	-0.011	-0.005	62.319	0.000	0.000	0.000	0.000	0.000	0.000
571	A	610	ILE	0	0.015	0.018	65.645	0.000	0.000	0.000	0.000	0.000	0.000
572	A	611	SER	0	-0.078	-0.030	62.289	0.000	0.000	0.000	0.000	0.000	0.000
573	A	612	GLY	0	0.020	0.009	63.612	0.001	0.001	0.000	0.000	0.000	0.000
574	A	613	VAL	0	-0.038	-0.018	62.746	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	614	LYS	1	0.809	0.927	58.215	-0.039	-0.039	0.000	0.000	0.000	0.000
576	A	615	LEU	0	0.018	0.012	62.683	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	616	ASP	-1	-0.854	-0.937	62.298	0.029	0.029	0.000	0.000	0.000	0.000
578	A	617	PRO	0	-0.045	-0.017	59.442	-0.001	-0.001	0.000	0.000	0.000	0.000
579	A	618	LYS	1	0.868	0.924	59.386	-0.023	-0.023	0.000	0.000	0.000	0.000
580	A	619	LEU	0	0.062	0.019	54.734	0.000	0.000	0.000	0.000	0.000	0.000
581	A	620	ALA	0	0.008	0.025	55.438	0.001	0.001	0.000	0.000	0.000	0.000
582	A	621	ASN	0	-0.047	-0.036	56.118	-0.002	-0.002	0.000	0.000	0.000	0.000
583	A	622	LEU	0	0.028	0.033	51.630	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	623	SER	0	0.017	0.016	48.824	0.000	0.000	0.000	0.000	0.000	0.000
585	A	624	GLU	-1	-0.730	-0.851	45.946	0.032	0.032	0.000	0.000	0.000	0.000
586	A	625	LYS	1	0.883	0.952	42.993	-0.031	-0.031	0.000	0.000	0.000	0.000
587	A	626	ASP	-1	-0.780	-0.902	45.084	0.034	0.034	0.000	0.000	0.000	0.000
588	A	627	ILE	0	0.009	0.015	46.939	0.003	0.003	0.000	0.000	0.000	0.000
589	A	628	ILE	0	-0.028	0.001	41.158	0.003	0.003	0.000	0.000	0.000	0.000
590	A	629	GLU	-1	-0.810	-0.903	42.573	0.046	0.046	0.000	0.000	0.000	0.000
591	A	630	MET	0	-0.016	-0.003	44.412	0.002	0.002	0.000	0.000	0.000	0.000
592	A	631	THR	0	-0.045	-0.035	45.030	0.001	0.001	0.000	0.000	0.000	0.000
593	A	632	PHE	0	-0.007	-0.020	39.304	0.004	0.004	0.000	0.000	0.000	0.000
594	A	633	PHE	0	0.009	0.016	40.153	0.006	0.006	0.000	0.000	0.000	0.000
595	A	634	PRO	0	0.039	0.020	42.746	0.004	0.004	0.000	0.000	0.000	0.000
596	A	635	VAL	0	0.018	0.014	39.323	0.003	0.003	0.000	0.000	0.000	0.000
597	A	636	VAL	0	-0.017	-0.004	37.654	0.006	0.006	0.000	0.000	0.000	0.000
598	A	637	ASN	0	-0.008	-0.025	39.596	0.007	0.007	0.000	0.000	0.000	0.000
599	A	638	GLU	-1	-0.742	-0.844	42.202	0.082	0.082	0.000	0.000	0.000	0.000
600	A	639	ALA	0	0.011	0.007	36.583	0.005	0.005	0.000	0.000	0.000	0.000
601	A	640	CYS	0	-0.042	-0.023	37.623	0.007	0.007	0.000	0.000	0.000	0.000
602	A	641	ARG	1	0.879	0.944	38.855	-0.069	-0.069	0.000	0.000	0.000	0.000
603	A	642	VAL	0	0.041	0.019	37.158	0.003	0.003	0.000	0.000	0.000	0.000
604	A	643	PHE	0	-0.043	-0.036	31.419	0.008	0.008	0.000	0.000	0.000	0.000
605	A	644	ALA	0	-0.040	-0.022	36.328	0.005	0.005	0.000	0.000	0.000	0.000
606	A	645	GLU	-1	-0.828	-0.889	38.666	0.094	0.094	0.000	0.000	0.000	0.000
607	A	646	GLY	0	-0.008	0.013	36.494	0.001	0.001	0.000	0.000	0.000	0.000
608	A	647	ILE	0	-0.057	-0.017	36.722	0.008	0.008	0.000	0.000	0.000	0.000
609	A	648	ALA	0	0.014	0.000	33.260	0.007	0.007	0.000	0.000	0.000	0.000
610	A	649	VAL	0	-0.025	-0.009	29.013	0.000	0.000	0.000	0.000	0.000	0.000
611	A	650	LYS	1	0.776	0.864	25.522	-0.266	-0.266	0.000	0.000	0.000	0.000
612	A	651	ALA	0	0.071	0.048	29.303	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	652	ALA	0	0.043	0.010	25.343	-0.005	-0.005	0.000	0.000	0.000	0.000
614	A	653	ASP	-1	-0.787	-0.895	27.415	0.243	0.243	0.000	0.000	0.000	0.000
615	A	654	LEU	0	-0.013	-0.009	29.271	-0.007	-0.007	0.000	0.000	0.000	0.000
616	A	655	ASP	-1	-0.792	-0.866	28.444	0.144	0.144	0.000	0.000	0.000	0.000
617	A	656	ILE	0	0.029	0.004	25.499	-0.008	-0.008	0.000	0.000	0.000	0.000
618	A	657	ALA	0	-0.010	0.014	29.322	-0.007	-0.007	0.000	0.000	0.000	0.000
619	A	658	GLY	0	0.068	0.021	32.818	-0.008	-0.008	0.000	0.000	0.000	0.000
620	A	659	ILE	0	-0.079	-0.033	28.734	-0.007	-0.007	0.000	0.000	0.000	0.000
621	A	660	MET	0	-0.085	-0.043	27.403	-0.003	-0.003	0.000	0.000	0.000	0.000
622	A	661	GLY	0	-0.013	-0.007	32.511	-0.002	-0.002	0.000	0.000	0.000	0.000
623	A	662	MET	0	-0.059	-0.030	35.995	-0.008	-0.008	0.000	0.000	0.000	0.000
624	A	663	GLY	0	0.015	0.012	34.961	-0.006	-0.006	0.000	0.000	0.000	0.000
625	A	664	PHE	0	0.016	0.008	32.715	-0.007	-0.007	0.000	0.000	0.000	0.000
626	A	665	PRO	0	0.014	0.014	32.860	0.007	0.007	0.000	0.000	0.000	0.000
627	A	666	PRO	0	0.051	0.023	27.992	0.002	0.002	0.000	0.000	0.000	0.000
628	A	667	TYR	0	0.036	0.015	27.860	0.004	0.004	0.000	0.000	0.000	0.000
629	A	668	ARG	1	0.806	0.902	28.944	-0.068	-0.068	0.000	0.000	0.000	0.000
630	A	669	GLY	0	0.018	0.011	27.318	-0.001	-0.001	0.000	0.000	0.000	0.000
631	A	670	GLY	0	0.004	-0.016	28.229	0.016	0.016	0.000	0.000	0.000	0.000
632	A	671	ILE	0	0.006	-0.003	30.984	-0.006	-0.006	0.000	0.000	0.000	0.000
633	A	672	MET	0	-0.004	-0.006	31.404	-0.010	-0.010	0.000	0.000	0.000	0.000
634	A	673	PHE	0	0.015	0.000	25.072	-0.007	-0.007	0.000	0.000	0.000	0.000
635	A	674	TRP	0	0.001	-0.010	30.121	-0.009	-0.009	0.000	0.000	0.000	0.000
636	A	675	ALA	0	0.013	0.004	32.919	-0.008	-0.008	0.000	0.000	0.000	0.000
637	A	676	ASP	-1	-0.727	-0.847	31.360	0.099	0.099	0.000	0.000	0.000	0.000
638	A	677	SER	0	-0.069	-0.021	31.408	-0.005	-0.005	0.000	0.000	0.000	0.000
639	A	678	ILE	0	-0.068	-0.018	32.678	-0.008	-0.008	0.000	0.000	0.000	0.000
640	A	679	GLY	0	0.036	0.028	35.951	-0.006	-0.006	0.000	0.000	0.000	0.000
641	A	680	SER	0	-0.005	-0.025	36.921	-0.004	-0.004	0.000	0.000	0.000	0.000
642	A	681	LYS	1	0.925	0.957	38.665	-0.043	-0.043	0.000	0.000	0.000	0.000
643	A	682	TYR	0	-0.053	-0.042	40.639	-0.004	-0.004	0.000	0.000	0.000	0.000
644	A	683	ILE	0	0.028	0.014	38.191	-0.001	-0.001	0.000	0.000	0.000	0.000
645	A	684	TYR	0	-0.007	-0.005	42.233	0.000	0.000	0.000	0.000	0.000	0.000
646	A	685	SER	0	-0.033	-0.015	44.258	-0.002	-0.002	0.000	0.000	0.000	0.000
647	A	686	ARG	1	0.806	0.867	45.583	-0.038	-0.038	0.000	0.000	0.000	0.000
648	A	687	LEU	0	-0.005	0.003	44.203	0.000	0.000	0.000	0.000	0.000	0.000
649	A	688	ASP	-1	-0.830	-0.898	47.459	0.041	0.041	0.000	0.000	0.000	0.000
650	A	689	GLU	-1	-0.833	-0.881	50.153	0.031	0.031	0.000	0.000	0.000	0.000
651	A	690	TRP	0	0.018	-0.005	46.214	0.000	0.000	0.000	0.000	0.000	0.000
652	A	691	SER	0	0.060	0.027	51.393	0.000	0.000	0.000	0.000	0.000	0.000
653	A	692	LYS	1	0.749	0.849	52.886	-0.039	-0.039	0.000	0.000	0.000	0.000
654	A	693	ALA	0	-0.017	-0.003	55.725	-0.002	-0.002	0.000	0.000	0.000	0.000
655	A	694	TYR	0	-0.054	-0.013	53.846	-0.001	-0.001	0.000	0.000	0.000	0.000
656	A	695	GLY	0	0.012	0.009	55.912	0.000	0.000	0.000	0.000	0.000	0.000
657	A	696	DGL	-1	-0.800	-0.893	53.787	0.046	0.046	0.000	0.000	0.000	0.000
658	A	697	PHE	0	-0.030	0.011	49.716	0.002	0.002	0.000	0.000	0.000	0.000
659	A	698	PHE	0	-0.013	-0.015	48.967	0.003	0.003	0.000	0.000	0.000	0.000
660	A	699	LYS	1	0.852	0.924	48.882	-0.047	-0.047	0.000	0.000	0.000	0.000
661	A	700	PRO	0	-0.010	-0.002	45.505	0.004	0.004	0.000	0.000	0.000	0.000
662	A	701	CYS	0	-0.060	0.001	43.169	0.000	0.000	0.000	0.000	0.000	0.000
663	A	702	ALA	0	0.068	0.014	44.608	0.001	0.001	0.000	0.000	0.000	0.000
664	A	703	PHE	0	0.016	0.007	35.545	-0.001	-0.001	0.000	0.000	0.000	0.000
665	A	704	LEU	0	0.026	0.002	40.486	0.001	0.001	0.000	0.000	0.000	0.000
666	A	705	ALA	0	0.022	0.013	41.593	-0.002	-0.002	0.000	0.000	0.000	0.000
667	A	706	GLU	-1	-0.821	-0.896	42.061	0.064	0.064	0.000	0.000	0.000	0.000
668	A	707	ARG	1	0.803	0.901	33.476	-0.111	-0.111	0.000	0.000	0.000	0.000
669	A	708	GLY	0	0.049	0.017	39.489	-0.001	-0.001	0.000	0.000	0.000	0.000
670	A	709	SER	0	-0.027	-0.020	41.244	-0.005	-0.005	0.000	0.000	0.000	0.000
671	A	710	LYS	1	0.794	0.878	39.724	-0.069	-0.069	0.000	0.000	0.000	0.000
672	A	711	GLY	0	-0.030	0.000	38.830	-0.002	-0.002	0.000	0.000	0.000	0.000
673	A	712	VAL	0	-0.024	0.008	34.935	0.001	0.001	0.000	0.000	0.000	0.000
674	A	713	LEU	0	0.025	0.021	29.124	0.000	0.000	0.000	0.000	0.000	0.000
675	A	714	LEU	0	-0.009	-0.027	33.265	0.003	0.003	0.000	0.000	0.000	0.000
676	A	715	SER	0	-0.029	-0.052	29.340	0.007	0.007	0.000	0.000	0.000	0.000
677	A	716	ALA	0	-0.059	-0.017	29.592	0.015	0.015	0.000	0.000	0.000	0.000
678	A	717	PRO	0	0.060	0.017	28.063	-0.007	-0.007	0.000	0.000	0.000	0.000
679	A	718	VAL	0	0.029	0.029	30.903	-0.011	-0.011	0.000	0.000	0.000	0.000
680	A	719	LYS	1	0.928	0.971	31.356	-0.126	-0.126	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLY)