FMO DATABASE

FMODB ID: 164RZ

Calculation Name: 3VSK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VSK

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	-13255724.418437
FMO2-HF: Nuclear repulsion	13008203.752083
FMO2-HF: Total energy	-247520.666354
FMO2-MP2: Total energy	-248244.623745

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:46:ALA)

Summations of interaction energy for fragment #1(A:46:ALA)

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.
-5.049	-10.706	22.21	-8.205	-8.349	-0.023

Interaction energy analysis for fragmet #1(A:46:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.003

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	48	GLY	0	0.044	0.031	3.818	-2.217	-0.640	-0.013	-0.764	-0.800	0.004
4	A	49	SER	0	-0.071	-0.095	5.975	0.386	0.386	0.000	0.000	0.000	0.000
5	A	50	HIS	0	0.039	0.048	9.524	-0.064	-0.064	0.000	0.000	0.000	0.000
6	A	51	TYR	0	0.026	0.000	12.780	0.063	0.063	0.000	0.000	0.000	0.000
7	A	52	LYS	1	0.891	0.958	15.972	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	53	GLN	0	-0.019	-0.014	18.473	0.010	0.010	0.000	0.000	0.000	0.000
9	A	54	ILE	0	0.052	0.029	20.394	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	55	ILE	0	-0.036	-0.002	22.785	0.001	0.001	0.000	0.000	0.000	0.000
11	A	56	LYS	1	1.004	0.998	25.861	0.013	0.013	0.000	0.000	0.000	0.000
12	A	57	ASN	0	-0.076	-0.041	28.287	0.003	0.003	0.000	0.000	0.000	0.000
13	A	58	ASP	-1	-0.883	-0.945	30.726	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	59	GLU	-1	-0.866	-0.942	30.657	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	60	ASN	0	-0.061	-0.023	26.916	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	61	ILE	0	0.040	0.023	22.621	0.002	0.002	0.000	0.000	0.000	0.000
17	A	62	THR	0	-0.018	-0.002	20.938	0.000	0.000	0.000	0.000	0.000	0.000
18	A	63	VAL	0	-0.025	-0.019	16.819	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	64	ASN	0	0.002	0.001	16.963	0.010	0.010	0.000	0.000	0.000	0.000
20	A	65	GLU	-1	-0.847	-0.915	12.098	-0.170	-0.170	0.000	0.000	0.000	0.000
21	A	66	SER	0	-0.088	-0.040	13.487	0.053	0.053	0.000	0.000	0.000	0.000
22	A	67	VAL	0	0.013	0.015	8.807	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	68	PRO	0	-0.047	-0.018	6.563	0.023	0.023	0.000	0.000	0.000	0.000
24	A	69	ARG	1	0.866	0.934	9.818	-0.063	-0.063	0.000	0.000	0.000	0.000
25	A	70	GLY	0	0.008	0.024	10.929	0.093	0.093	0.000	0.000	0.000	0.000
26	A	71	ARG	1	0.876	0.929	9.460	-0.665	-0.665	0.000	0.000	0.000	0.000
27	A	72	ILE	0	0.014	0.021	13.312	0.005	0.005	0.000	0.000	0.000	0.000
28	A	73	LEU	0	0.001	0.001	13.776	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	74	ASP	-1	-0.735	-0.886	17.949	0.122	0.122	0.000	0.000	0.000	0.000
30	A	75	ARG	1	0.793	0.906	20.794	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	76	ASN	0	-0.080	-0.040	22.128	0.000	0.000	0.000	0.000	0.000	0.000
32	A	77	GLY	0	-0.015	-0.008	17.950	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	78	LYS	1	0.868	0.939	16.881	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	79	VAL	0	0.008	-0.007	13.112	0.007	0.007	0.000	0.000	0.000	0.000
35	A	80	LEU	0	-0.053	-0.032	16.067	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	81	VAL	0	-0.036	-0.016	15.668	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	82	ASP	-1	-0.824	-0.901	10.059	0.353	0.353	0.000	0.000	0.000	0.000
38	A	83	ASN	0	-0.086	-0.080	9.094	-0.085	-0.085	0.000	0.000	0.000	0.000
39	A	84	ALA	0	0.011	0.005	10.559	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	85	SER	0	-0.007	-0.005	9.292	0.033	0.033	0.000	0.000	0.000	0.000
41	A	86	LYS	1	0.854	0.932	11.362	0.010	0.010	0.000	0.000	0.000	0.000
42	A	87	MET	0	0.023	0.026	15.024	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	88	ALA	0	0.013	0.006	17.450	0.012	0.012	0.000	0.000	0.000	0.000
44	A	89	ILE	0	-0.036	-0.029	20.676	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	90	THR	0	0.014	-0.001	23.847	0.005	0.005	0.000	0.000	0.000	0.000
46	A	91	TYR	0	0.023	0.007	26.995	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	92	THR	0	0.007	0.014	30.396	0.005	0.005	0.000	0.000	0.000	0.000
48	A	93	ARG	1	0.871	0.926	32.806	0.010	0.010	0.000	0.000	0.000	0.000
49	A	94	GLY	0	0.047	0.023	36.369	0.002	0.002	0.000	0.000	0.000	0.000
50	A	95	ARG	1	0.977	0.967	38.887	0.016	0.016	0.000	0.000	0.000	0.000
51	A	96	LYS	1	0.893	0.937	42.082	0.012	0.012	0.000	0.000	0.000	0.000
52	A	97	THR	0	0.010	0.022	38.896	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	98	THR	0	-0.014	-0.014	42.105	0.001	0.001	0.000	0.000	0.000	0.000
54	A	99	GLN	0	0.078	0.016	41.897	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	100	SER	0	0.003	-0.012	42.176	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	101	GLU	-1	-0.837	-0.888	40.148	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	102	MET	0	-0.011	-0.013	37.017	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	103	LEU	0	0.005	0.009	37.055	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	104	ASP	-1	-0.861	-0.922	37.977	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	105	THR	0	-0.061	-0.021	32.852	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	106	ALA	0	0.037	0.010	33.246	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	107	GLU	-1	-0.907	-0.942	33.414	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	108	LYS	1	0.847	0.944	30.203	0.054	0.054	0.000	0.000	0.000	0.000
64	A	109	LEU	0	0.030	-0.012	27.675	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	110	SER	0	-0.050	-0.043	29.017	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	111	LYS	1	0.883	0.947	30.024	0.042	0.042	0.000	0.000	0.000	0.000
67	A	112	LEU	0	-0.044	-0.006	25.781	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	113	ILE	0	0.008	0.017	23.048	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	114	LYS	1	0.966	0.991	23.734	0.077	0.077	0.000	0.000	0.000	0.000
70	A	115	MET	0	0.003	0.017	25.718	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	116	ASP	-1	-0.832	-0.940	27.252	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	117	THR	0	-0.035	-0.020	29.028	0.003	0.003	0.000	0.000	0.000	0.000
73	A	118	LYS	1	0.952	0.974	30.908	0.013	0.013	0.000	0.000	0.000	0.000
74	A	119	LYS	1	0.971	0.980	28.637	0.011	0.011	0.000	0.000	0.000	0.000
75	A	120	ILE	0	-0.042	0.007	33.832	0.002	0.002	0.000	0.000	0.000	0.000
76	A	121	THR	0	-0.020	-0.001	36.853	0.001	0.001	0.000	0.000	0.000	0.000
77	A	122	GLU	-1	-0.952	-1.007	40.090	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	123	ARG	1	0.921	0.947	43.302	0.005	0.005	0.000	0.000	0.000	0.000
79	A	124	ASP	-1	-0.732	-0.835	38.441	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	125	LYS	1	0.919	0.973	40.256	0.011	0.011	0.000	0.000	0.000	0.000
81	A	126	LYS	1	0.837	0.921	43.055	0.006	0.006	0.000	0.000	0.000	0.000
82	A	127	ASP	-1	-0.823	-0.915	44.142	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	128	PHE	0	0.020	-0.001	39.301	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	129	TRP	0	0.065	0.030	43.758	0.000	0.000	0.000	0.000	0.000	0.000
85	A	130	ILE	0	-0.051	-0.029	46.532	0.000	0.000	0.000	0.000	0.000	0.000
86	A	131	GLN	0	-0.046	-0.013	42.326	0.001	0.001	0.000	0.000	0.000	0.000
87	A	132	LEU	0	0.017	0.017	42.327	0.000	0.000	0.000	0.000	0.000	0.000
88	A	133	HIS	0	-0.074	-0.040	46.419	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	134	PRO	0	0.093	0.048	49.737	0.001	0.001	0.000	0.000	0.000	0.000
90	A	135	LYS	1	0.910	0.935	52.319	0.016	0.016	0.000	0.000	0.000	0.000
91	A	136	LYS	1	0.974	0.982	51.643	0.016	0.016	0.000	0.000	0.000	0.000
92	A	137	ALA	0	0.032	0.029	52.427	0.001	0.001	0.000	0.000	0.000	0.000
93	A	138	LYS	1	0.981	0.978	54.511	0.012	0.012	0.000	0.000	0.000	0.000
94	A	139	ALA	0	-0.035	-0.006	57.511	0.001	0.001	0.000	0.000	0.000	0.000
95	A	140	MET	0	-0.032	-0.005	54.253	0.000	0.000	0.000	0.000	0.000	0.000
96	A	141	MET	0	-0.048	-0.009	57.553	0.001	0.001	0.000	0.000	0.000	0.000
97	A	142	THR	0	0.042	0.016	60.730	0.000	0.000	0.000	0.000	0.000	0.000
98	A	143	LYS	1	0.952	0.982	63.827	0.004	0.004	0.000	0.000	0.000	0.000
99	A	144	GLU	-1	-0.809	-0.946	60.931	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	145	GLN	0	-0.025	-0.014	60.252	0.000	0.000	0.000	0.000	0.000	0.000
101	A	146	ALA	0	-0.005	0.007	62.933	0.000	0.000	0.000	0.000	0.000	0.000
102	A	147	MET	0	0.013	0.004	65.649	0.000	0.000	0.000	0.000	0.000	0.000
103	A	148	LEU	0	-0.021	-0.010	59.632	0.000	0.000	0.000	0.000	0.000	0.000
104	A	149	ALA	0	-0.051	-0.022	63.620	0.000	0.000	0.000	0.000	0.000	0.000
105	A	150	ASP	-1	-0.924	-0.934	65.809	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	151	GLY	0	0.018	0.003	67.545	0.000	0.000	0.000	0.000	0.000	0.000
107	A	152	SER	0	-0.113	-0.060	67.716	0.000	0.000	0.000	0.000	0.000	0.000
108	A	153	ILE	0	-0.057	0.003	61.827	0.000	0.000	0.000	0.000	0.000	0.000
109	A	154	LYS	1	1.004	0.997	60.555	0.001	0.001	0.000	0.000	0.000	0.000
110	A	155	GLN	0	0.036	-0.009	55.532	0.000	0.000	0.000	0.000	0.000	0.000
111	A	156	ASP	-1	-0.872	-0.927	55.542	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	157	GLN	0	-0.003	-0.022	56.497	0.000	0.000	0.000	0.000	0.000	0.000
113	A	158	TYR	0	0.043	0.034	56.324	0.000	0.000	0.000	0.000	0.000	0.000
114	A	159	ASP	-1	-0.863	-0.946	52.626	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	160	LYS	1	0.894	0.942	53.705	0.002	0.002	0.000	0.000	0.000	0.000
116	A	161	GLN	0	0.002	0.010	55.206	0.000	0.000	0.000	0.000	0.000	0.000
117	A	162	LEU	0	-0.001	0.012	53.096	0.000	0.000	0.000	0.000	0.000	0.000
118	A	163	LEU	0	0.030	0.011	49.496	0.000	0.000	0.000	0.000	0.000	0.000
119	A	164	SER	0	-0.092	-0.040	52.332	0.000	0.000	0.000	0.000	0.000	0.000
120	A	165	LYS	1	0.902	0.958	54.902	0.006	0.006	0.000	0.000	0.000	0.000
121	A	166	ILE	0	-0.001	0.020	49.645	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	167	ARG	1	0.975	0.962	51.352	0.008	0.008	0.000	0.000	0.000	0.000
123	A	168	LYS	1	0.923	0.940	49.986	0.009	0.009	0.000	0.000	0.000	0.000
124	A	169	SER	0	0.052	0.048	49.855	0.000	0.000	0.000	0.000	0.000	0.000
125	A	170	GLN	0	0.028	0.014	45.348	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	171	LEU	0	-0.019	-0.027	44.397	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	172	ASP	-1	-0.896	-0.936	44.737	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	173	GLU	-1	-0.835	-0.925	42.013	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	174	LEU	0	-0.074	-0.064	40.467	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	175	SER	0	-0.004	-0.009	39.842	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	176	SER	0	0.021	0.012	35.225	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	177	LYS	1	0.920	0.949	35.300	0.031	0.031	0.000	0.000	0.000	0.000
133	A	178	ASP	-1	-0.794	-0.874	36.037	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	179	LEU	0	-0.044	-0.021	35.845	0.000	0.000	0.000	0.000	0.000	0.000
135	A	180	GLN	0	-0.016	-0.003	30.015	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	181	VAL	0	0.058	0.038	32.844	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	182	LEU	0	-0.014	-0.006	34.988	0.001	0.001	0.000	0.000	0.000	0.000
138	A	183	ALA	0	-0.051	-0.037	31.839	0.002	0.002	0.000	0.000	0.000	0.000
139	A	184	ILE	0	0.033	0.023	29.767	0.001	0.001	0.000	0.000	0.000	0.000
140	A	185	PHE	0	-0.008	-0.015	32.209	0.002	0.002	0.000	0.000	0.000	0.000
141	A	186	ARG	1	0.865	0.912	33.756	0.013	0.013	0.000	0.000	0.000	0.000
142	A	187	GLU	-1	-0.910	-0.965	29.675	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	188	MET	0	-0.046	0.002	32.847	0.001	0.001	0.000	0.000	0.000	0.000
144	A	189	ASN	0	-0.058	-0.043	34.467	0.003	0.003	0.000	0.000	0.000	0.000
145	A	190	ALA	0	-0.047	-0.007	34.064	0.002	0.002	0.000	0.000	0.000	0.000
146	A	191	GLY	0	0.010	0.013	35.295	0.003	0.003	0.000	0.000	0.000	0.000
147	A	192	THR	0	0.006	0.009	35.921	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	193	VAL	0	-0.061	-0.030	36.456	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	194	LEU	0	-0.056	-0.021	35.784	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	195	ASP	-1	-0.882	-0.938	32.858	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	196	PRO	0	-0.014	-0.011	28.324	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	197	GLN	0	0.020	0.012	29.705	0.004	0.004	0.000	0.000	0.000	0.000
153	A	198	MET	0	-0.013	0.005	22.751	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	199	ILE	0	-0.030	-0.004	26.560	0.002	0.002	0.000	0.000	0.000	0.000
155	A	200	LYS	1	0.877	0.912	21.974	0.070	0.070	0.000	0.000	0.000	0.000
156	A	201	ASN	0	0.014	-0.009	18.910	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	202	GLU	-1	-0.945	-0.980	18.497	-0.063	-0.063	0.000	0.000	0.000	0.000
158	A	203	ASP	-1	-0.915	-0.946	14.119	-0.100	-0.100	0.000	0.000	0.000	0.000
159	A	204	VAL	0	-0.062	-0.010	13.423	0.000	0.000	0.000	0.000	0.000	0.000
160	A	205	SER	0	-0.010	-0.025	11.174	-0.047	-0.047	0.000	0.000	0.000	0.000
161	A	206	GLU	-1	-0.876	-0.966	7.493	-0.707	-0.707	0.000	0.000	0.000	0.000
162	A	207	LYS	1	0.904	0.947	11.200	0.366	0.366	0.000	0.000	0.000	0.000
163	A	208	GLU	-1	-0.868	-0.928	14.094	-0.162	-0.162	0.000	0.000	0.000	0.000
164	A	209	TYR	0	0.044	0.022	14.941	0.027	0.027	0.000	0.000	0.000	0.000
165	A	210	ALA	0	-0.024	-0.017	15.864	0.023	0.023	0.000	0.000	0.000	0.000
166	A	211	ALA	0	-0.035	0.005	17.545	0.016	0.016	0.000	0.000	0.000	0.000
167	A	212	VAL	0	0.031	-0.003	19.674	0.015	0.015	0.000	0.000	0.000	0.000
168	A	213	SER	0	0.002	0.011	19.512	0.018	0.018	0.000	0.000	0.000	0.000
169	A	214	GLN	0	0.034	0.022	21.591	0.009	0.009	0.000	0.000	0.000	0.000
170	A	215	GLN	0	-0.036	-0.025	24.413	0.005	0.005	0.000	0.000	0.000	0.000
171	A	216	LEU	0	-0.003	-0.012	22.768	0.008	0.008	0.000	0.000	0.000	0.000
172	A	217	SER	0	-0.008	-0.017	24.407	0.008	0.008	0.000	0.000	0.000	0.000
173	A	218	LYS	1	0.917	0.972	27.050	0.063	0.063	0.000	0.000	0.000	0.000
174	A	219	LEU	0	-0.069	-0.021	29.569	0.005	0.005	0.000	0.000	0.000	0.000
175	A	220	PRO	0	0.048	0.030	31.239	0.000	0.000	0.000	0.000	0.000	0.000
176	A	221	GLY	0	0.012	-0.004	32.648	0.001	0.001	0.000	0.000	0.000	0.000
177	A	222	VAL	0	-0.039	-0.018	26.675	0.001	0.001	0.000	0.000	0.000	0.000
178	A	223	ASN	0	-0.006	0.005	25.337	0.001	0.001	0.000	0.000	0.000	0.000
179	A	224	THR	0	0.013	0.007	20.876	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	225	SER	0	-0.057	-0.023	19.247	0.005	0.005	0.000	0.000	0.000	0.000
181	A	226	MET	0	0.018	0.021	11.971	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	227	ASP	-1	-0.868	-0.954	15.221	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	228	TRP	0	-0.032	-0.017	7.246	0.003	0.003	0.000	0.000	0.000	0.000
184	A	229	ASP	-1	-0.795	-0.864	13.733	0.043	0.043	0.000	0.000	0.000	0.000
185	A	230	ARG	1	0.765	0.869	13.524	-0.256	-0.256	0.000	0.000	0.000	0.000
186	A	231	LYS	1	0.973	0.996	12.445	-0.043	-0.043	0.000	0.000	0.000	0.000
187	A	232	TYR	0	0.040	-0.011	16.427	0.022	0.022	0.000	0.000	0.000	0.000
188	A	233	PRO	0	-0.017	0.010	16.211	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	234	TYR	0	0.007	-0.001	18.993	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	235	GLY	0	-0.021	-0.019	21.713	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	236	ASP	-1	-0.922	-0.984	23.482	0.046	0.046	0.000	0.000	0.000	0.000
192	A	237	THR	0	-0.030	-0.007	25.419	0.003	0.003	0.000	0.000	0.000	0.000
193	A	238	LEU	0	0.072	0.034	25.001	0.002	0.002	0.000	0.000	0.000	0.000
194	A	239	ARG	1	0.901	0.970	22.612	-0.052	-0.052	0.000	0.000	0.000	0.000
195	A	240	GLY	0	0.068	0.050	25.332	0.005	0.005	0.000	0.000	0.000	0.000
196	A	241	ILE	0	-0.024	-0.018	26.158	0.004	0.004	0.000	0.000	0.000	0.000
197	A	242	PHE	0	-0.003	-0.019	21.307	0.011	0.011	0.000	0.000	0.000	0.000
198	A	243	GLY	0	-0.005	-0.006	22.611	0.013	0.013	0.000	0.000	0.000	0.000
199	A	244	ASP	-1	-0.871	-0.936	22.195	0.075	0.075	0.000	0.000	0.000	0.000
200	A	245	VAL	0	-0.043	-0.037	17.684	0.010	0.010	0.000	0.000	0.000	0.000
201	A	246	SER	0	-0.025	-0.008	20.967	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	247	THR	0	-0.031	-0.017	21.194	0.001	0.001	0.000	0.000	0.000	0.000
203	A	248	PRO	0	0.038	-0.011	19.274	0.005	0.005	0.000	0.000	0.000	0.000
204	A	249	ALA	0	-0.002	0.015	21.757	0.000	0.000	0.000	0.000	0.000	0.000
205	A	250	GLU	-1	-0.837	-0.877	25.172	0.049	0.049	0.000	0.000	0.000	0.000
206	A	251	GLY	0	0.056	0.022	24.424	0.002	0.002	0.000	0.000	0.000	0.000
207	A	252	ILE	0	-0.017	-0.004	24.206	0.009	0.009	0.000	0.000	0.000	0.000
208	A	253	PRO	0	-0.005	-0.002	25.566	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	254	LYS	1	1.008	1.002	28.742	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	255	GLU	-1	-0.893	-0.932	32.159	0.052	0.052	0.000	0.000	0.000	0.000
211	A	256	LEU	0	0.019	0.007	27.903	0.003	0.003	0.000	0.000	0.000	0.000
212	A	257	THR	0	-0.065	-0.059	29.987	0.005	0.005	0.000	0.000	0.000	0.000
213	A	258	GLU	-1	-0.915	-0.957	30.344	0.068	0.068	0.000	0.000	0.000	0.000
214	A	259	HIS	0	0.018	0.013	27.139	0.005	0.005	0.000	0.000	0.000	0.000
215	A	260	TYR	0	0.007	-0.015	24.160	0.011	0.011	0.000	0.000	0.000	0.000
216	A	261	LEU	0	-0.035	-0.031	26.821	0.004	0.004	0.000	0.000	0.000	0.000
217	A	262	SER	0	-0.030	0.004	28.908	0.004	0.004	0.000	0.000	0.000	0.000
218	A	263	LYS	1	0.905	0.959	25.751	-0.115	-0.115	0.000	0.000	0.000	0.000
219	A	264	GLY	0	-0.008	-0.004	25.100	0.013	0.013	0.000	0.000	0.000	0.000
220	A	265	TYR	0	-0.121	-0.080	20.336	0.003	0.003	0.000	0.000	0.000	0.000
221	A	266	SER	0	0.026	0.013	22.983	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	267	ARG	1	0.975	0.961	24.474	-0.027	-0.027	0.000	0.000	0.000	0.000
223	A	268	ASN	0	-0.012	-0.019	23.065	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	269	ASP	-1	-0.827	-0.871	20.315	0.094	0.094	0.000	0.000	0.000	0.000
225	A	270	ARG	1	0.781	0.847	16.655	-0.062	-0.062	0.000	0.000	0.000	0.000
226	A	271	VAL	0	-0.008	0.002	19.240	0.024	0.024	0.000	0.000	0.000	0.000
227	A	272	GLY	0	0.003	0.005	21.200	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	273	LYS	1	0.858	0.899	22.165	-0.064	-0.064	0.000	0.000	0.000	0.000
229	A	274	SER	0	-0.026	0.027	25.311	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	275	TYR	0	0.112	0.029	25.713	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	276	LEU	0	0.022	0.031	22.324	0.008	0.008	0.000	0.000	0.000	0.000
232	A	277	GLU	-1	-0.795	-0.872	18.460	0.224	0.224	0.000	0.000	0.000	0.000
233	A	278	TYR	0	-0.040	-0.019	21.576	0.012	0.012	0.000	0.000	0.000	0.000
234	A	279	GLN	0	-0.020	-0.010	24.438	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	280	TYR	0	-0.074	-0.110	20.429	0.005	0.005	0.000	0.000	0.000	0.000
236	A	281	GLU	-1	-0.664	-0.804	19.793	0.232	0.232	0.000	0.000	0.000	0.000
237	A	282	ASP	-1	-0.946	-0.981	19.047	0.217	0.217	0.000	0.000	0.000	0.000
238	A	283	VAL	0	-0.088	-0.032	16.940	0.019	0.019	0.000	0.000	0.000	0.000
239	A	284	LEU	0	-0.019	0.009	15.328	0.074	0.074	0.000	0.000	0.000	0.000
240	A	285	ARG	1	0.930	0.994	14.273	-0.168	-0.168	0.000	0.000	0.000	0.000
241	A	286	GLY	0	0.069	0.021	12.190	0.068	0.068	0.000	0.000	0.000	0.000
242	A	287	LYS	1	0.871	0.932	12.821	-0.438	-0.438	0.000	0.000	0.000	0.000
243	A	288	LYS	1	0.863	0.917	12.378	-0.055	-0.055	0.000	0.000	0.000	0.000
244	A	289	LYS	1	0.933	0.981	9.748	0.149	0.149	0.000	0.000	0.000	0.000
245	A	290	GLU	-1	-0.904	-0.951	13.244	0.059	0.059	0.000	0.000	0.000	0.000
246	A	291	MET	0	-0.029	-0.001	13.541	0.008	0.008	0.000	0.000	0.000	0.000
247	A	292	LYS	1	0.924	0.966	17.938	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	293	TYR	0	0.015	-0.004	17.023	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	294	THR	0	-0.019	-0.004	23.015	0.007	0.007	0.000	0.000	0.000	0.000
250	A	295	THR	0	-0.020	-0.002	26.524	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	296	ASP	-1	-0.868	-0.935	28.529	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	297	LYS	1	1.014	0.996	31.669	0.018	0.018	0.000	0.000	0.000	0.000
253	A	298	SER	0	-0.055	-0.043	32.108	0.000	0.000	0.000	0.000	0.000	0.000
254	A	299	GLY	0	-0.001	0.020	29.560	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	300	LYS	1	0.919	0.968	27.496	0.036	0.036	0.000	0.000	0.000	0.000
256	A	301	VAL	0	0.022	0.005	22.455	0.005	0.005	0.000	0.000	0.000	0.000
257	A	302	THR	0	-0.102	-0.059	25.669	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	303	SER	0	0.018	0.016	24.877	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	304	SER	0	-0.026	-0.029	19.960	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	305	GLU	-1	-0.865	-0.926	20.021	0.023	0.023	0.000	0.000	0.000	0.000
261	A	306	VAL	0	0.020	-0.015	14.232	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	307	LEU	0	-0.013	0.009	17.441	0.011	0.011	0.000	0.000	0.000	0.000
263	A	308	ASN	0	0.008	-0.010	14.858	0.038	0.038	0.000	0.000	0.000	0.000
264	A	309	PRO	0	0.006	0.027	10.736	-0.038	-0.038	0.000	0.000	0.000	0.000
265	A	310	GLY	0	0.020	0.003	9.564	0.003	0.003	0.000	0.000	0.000	0.000
266	A	311	ALA	0	-0.038	-0.024	8.658	0.108	0.108	0.000	0.000	0.000	0.000
267	A	312	ARG	1	0.865	0.897	3.101	-4.736	-2.628	0.021	-1.210	-0.919	0.006
268	A	313	GLY	0	0.011	0.023	8.505	-0.080	-0.080	0.000	0.000	0.000	0.000
269	A	314	GLN	0	-0.050	-0.041	10.650	0.128	0.128	0.000	0.000	0.000	0.000
270	A	315	ASP	-1	-0.761	-0.875	11.220	0.700	0.700	0.000	0.000	0.000	0.000
271	A	316	LEU	0	-0.073	-0.033	13.792	-0.042	-0.042	0.000	0.000	0.000	0.000
272	A	317	LYS	1	0.915	0.957	17.576	-0.220	-0.220	0.000	0.000	0.000	0.000
273	A	318	LEU	0	0.003	-0.003	19.503	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	319	THR	0	-0.050	-0.034	22.975	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	320	ILE	0	0.029	0.028	25.216	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	321	ASP	-1	-0.791	-0.879	25.043	0.084	0.084	0.000	0.000	0.000	0.000
277	A	322	ILE	0	-0.008	-0.015	22.848	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	323	ASP	-1	-0.869	-0.924	25.835	0.057	0.057	0.000	0.000	0.000	0.000
279	A	324	LEU	0	-0.033	-0.021	28.090	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	325	GLN	0	-0.015	-0.012	27.598	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	326	LYS	1	0.952	0.967	26.193	-0.047	-0.047	0.000	0.000	0.000	0.000
282	A	327	GLU	-1	-0.874	-0.947	30.235	0.029	0.029	0.000	0.000	0.000	0.000
283	A	328	VAL	0	-0.020	0.012	33.212	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	329	GLU	-1	-0.825	-0.926	31.058	0.048	0.048	0.000	0.000	0.000	0.000
285	A	330	ALA	0	-0.009	0.006	34.372	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	331	LEU	0	-0.025	-0.021	36.007	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	332	LEU	0	0.007	-0.005	36.984	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	333	ASP	-1	-0.890	-0.960	37.558	0.024	0.024	0.000	0.000	0.000	0.000
289	A	334	LYS	1	0.897	0.937	39.160	-0.023	-0.023	0.000	0.000	0.000	0.000
290	A	335	GLN	0	0.039	0.013	42.026	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	336	ILE	0	-0.011	-0.001	40.514	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	337	LYS	1	0.828	0.906	44.095	-0.020	-0.020	0.000	0.000	0.000	0.000
293	A	338	LYS	1	0.948	1.003	45.881	-0.020	-0.020	0.000	0.000	0.000	0.000
294	A	339	LEU	0	-0.049	0.031	47.677	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	340	ARG	1	1.040	1.023	49.054	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	341	SER	0	-0.074	-0.072	50.352	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	342	GLN	0	0.001	0.013	52.070	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	343	GLY	0	0.017	-0.011	54.562	0.000	0.000	0.000	0.000	0.000	0.000
299	A	344	ALA	0	0.018	-0.007	50.200	0.000	0.000	0.000	0.000	0.000	0.000
300	A	345	LYS	1	0.840	0.906	50.003	-0.013	-0.013	0.000	0.000	0.000	0.000
301	A	346	ASP	-1	-0.832	-0.923	50.032	0.016	0.016	0.000	0.000	0.000	0.000
302	A	347	MET	0	-0.052	0.015	46.946	0.001	0.001	0.000	0.000	0.000	0.000
303	A	348	ASP	-1	-0.810	-0.903	45.586	0.025	0.025	0.000	0.000	0.000	0.000
304	A	349	ASN	0	-0.037	-0.026	42.158	0.003	0.003	0.000	0.000	0.000	0.000
305	A	350	ALA	0	-0.005	-0.010	41.308	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	351	MET	0	-0.031	-0.015	38.838	0.003	0.003	0.000	0.000	0.000	0.000
307	A	352	MET	0	-0.011	0.003	37.317	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	353	VAL	0	-0.004	-0.006	35.200	0.004	0.004	0.000	0.000	0.000	0.000
309	A	354	VAL	0	-0.001	-0.002	34.349	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	355	GLN	0	0.029	0.011	34.094	0.002	0.002	0.000	0.000	0.000	0.000
311	A	356	ASN	0	0.035	0.027	33.600	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	357	PRO	0	0.004	-0.008	35.434	0.003	0.003	0.000	0.000	0.000	0.000
313	A	358	LYS	1	0.926	0.978	37.104	-0.051	-0.051	0.000	0.000	0.000	0.000
314	A	359	ASN	0	-0.026	-0.013	31.299	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	360	GLY	0	0.012	0.026	32.595	0.007	0.007	0.000	0.000	0.000	0.000
316	A	361	ASP	-1	-0.830	-0.922	29.392	0.107	0.107	0.000	0.000	0.000	0.000
317	A	362	ILE	0	0.000	-0.007	29.731	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	363	LEU	0	-0.023	-0.047	29.230	0.008	0.008	0.000	0.000	0.000	0.000
319	A	364	ALA	0	-0.032	-0.019	30.648	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	365	LEU	0	-0.014	0.055	30.247	0.005	0.005	0.000	0.000	0.000	0.000
321	A	366	ALA	0	-0.009	-0.005	33.169	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	367	GLY	0	0.127	0.089	35.220	0.001	0.001	0.000	0.000	0.000	0.000
323	A	368	LYS	1	0.952	0.983	37.718	-0.029	-0.029	0.000	0.000	0.000	0.000
324	A	369	GLN	0	-0.005	-0.037	40.100	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	370	ILE	0	0.046	0.045	41.097	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	371	ASN	0	-0.057	-0.017	44.511	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	372	LYS	1	0.965	0.964	46.915	-0.014	-0.014	0.000	0.000	0.000	0.000
328	A	373	SER	0	-0.010	-0.011	45.366	0.000	0.000	0.000	0.000	0.000	0.000
329	A	374	GLY	0	-0.016	-0.018	44.993	0.000	0.000	0.000	0.000	0.000	0.000
330	A	375	LYS	1	0.945	0.998	36.895	-0.017	-0.017	0.000	0.000	0.000	0.000
331	A	376	MET	0	-0.007	-0.017	38.587	0.000	0.000	0.000	0.000	0.000	0.000
332	A	377	THR	0	-0.048	-0.006	34.493	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	378	ASP	-1	-0.810	-0.890	32.168	0.042	0.042	0.000	0.000	0.000	0.000
334	A	379	TYR	0	-0.102	-0.062	34.195	0.000	0.000	0.000	0.000	0.000	0.000
335	A	380	ASP	-1	-0.743	-0.908	30.770	0.059	0.059	0.000	0.000	0.000	0.000
336	A	381	ILE	0	0.002	0.002	30.670	0.001	0.001	0.000	0.000	0.000	0.000
337	A	382	GLY	0	-0.004	0.046	33.322	0.000	0.000	0.000	0.000	0.000	0.000
338	A	383	THR	0	-0.013	-0.037	34.445	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	384	PHE	0	0.003	-0.014	31.392	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	385	THR	0	-0.029	-0.043	34.750	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	386	SER	0	-0.025	0.002	37.588	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	387	GLN	0	-0.028	-0.008	40.723	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	388	PHE	0	0.039	-0.006	41.747	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	389	ALA	0	0.033	0.024	46.723	0.001	0.001	0.000	0.000	0.000	0.000
345	A	390	VAL	0	0.011	0.014	48.074	0.000	0.000	0.000	0.000	0.000	0.000
346	A	391	GLY	0	0.035	0.022	49.795	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	392	SER	0	0.003	-0.026	53.008	0.001	0.001	0.000	0.000	0.000	0.000
348	A	393	SER	0	0.038	0.018	48.818	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	394	VAL	0	0.035	0.043	49.850	0.001	0.001	0.000	0.000	0.000	0.000
350	A	395	LYS	1	0.832	0.913	51.707	-0.025	-0.025	0.000	0.000	0.000	0.000
351	A	396	GLY	0	0.077	0.043	52.292	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	397	GLY	0	0.037	0.014	51.737	0.000	0.000	0.000	0.000	0.000	0.000
353	A	398	THR	0	-0.053	-0.011	52.366	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	399	LEU	0	0.022	0.018	55.867	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	400	LEU	0	0.057	0.032	51.113	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	401	ALA	0	0.029	0.009	54.968	0.000	0.000	0.000	0.000	0.000	0.000
357	A	402	GLY	0	-0.036	-0.014	56.262	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	403	TYR	0	-0.046	-0.017	56.619	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	404	GLN	0	-0.050	-0.037	53.069	0.000	0.000	0.000	0.000	0.000	0.000
360	A	405	ASN	0	-0.065	-0.037	57.976	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	406	LYS	1	0.915	0.962	60.991	-0.026	-0.026	0.000	0.000	0.000	0.000
362	A	407	ALA	0	-0.015	0.009	62.939	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	408	ILE	0	-0.014	-0.007	60.852	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	409	LYS	1	0.963	0.977	63.191	-0.021	-0.021	0.000	0.000	0.000	0.000
365	A	410	VAL	0	0.010	-0.001	60.088	0.000	0.000	0.000	0.000	0.000	0.000
366	A	411	GLY	0	-0.033	-0.023	62.462	0.000	0.000	0.000	0.000	0.000	0.000
367	A	412	GLU	-1	-0.906	-0.952	64.427	0.019	0.019	0.000	0.000	0.000	0.000
368	A	413	THR	0	0.034	-0.011	65.927	0.000	0.000	0.000	0.000	0.000	0.000
369	A	414	MET	0	-0.063	-0.022	68.488	0.000	0.000	0.000	0.000	0.000	0.000
370	A	415	VAL	0	-0.002	-0.004	69.055	0.001	0.001	0.000	0.000	0.000	0.000
371	A	416	ASP	-1	-0.930	-0.955	68.018	0.018	0.018	0.000	0.000	0.000	0.000
372	A	417	GLU	-1	-0.828	-0.942	70.101	0.015	0.015	0.000	0.000	0.000	0.000
373	A	418	PRO	0	-0.083	-0.052	70.374	0.001	0.001	0.000	0.000	0.000	0.000
374	A	419	LEU	0	-0.001	0.007	68.607	0.000	0.000	0.000	0.000	0.000	0.000
375	A	420	HIS	0	0.014	-0.023	72.269	0.000	0.000	0.000	0.000	0.000	0.000
376	A	421	PHE	0	0.034	0.023	69.462	0.000	0.000	0.000	0.000	0.000	0.000
377	A	422	GLN	0	0.029	0.004	74.648	0.000	0.000	0.000	0.000	0.000	0.000
378	A	423	GLY	0	-0.015	0.010	75.046	0.000	0.000	0.000	0.000	0.000	0.000
379	A	424	GLY	0	-0.010	0.002	71.350	0.000	0.000	0.000	0.000	0.000	0.000
380	A	425	LEU	0	0.025	0.002	71.355	0.000	0.000	0.000	0.000	0.000	0.000
381	A	426	THR	0	-0.017	0.000	66.396	0.000	0.000	0.000	0.000	0.000	0.000
382	A	427	LYS	1	0.865	0.934	67.834	-0.015	-0.015	0.000	0.000	0.000	0.000
383	A	428	ARG	1	0.943	0.977	64.793	-0.018	-0.018	0.000	0.000	0.000	0.000
384	A	429	SER	0	0.029	-0.013	60.937	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	430	TYR	0	-0.027	-0.014	63.377	0.000	0.000	0.000	0.000	0.000	0.000
386	A	431	PHE	0	0.010	0.020	65.340	0.000	0.000	0.000	0.000	0.000	0.000
387	A	432	ASN	0	0.038	0.015	66.958	0.000	0.000	0.000	0.000	0.000	0.000
388	A	433	LYS	1	0.923	0.962	70.467	-0.013	-0.013	0.000	0.000	0.000	0.000
389	A	434	ASN	0	0.059	0.028	74.222	0.000	0.000	0.000	0.000	0.000	0.000
390	A	435	GLY	0	0.029	0.036	72.744	0.000	0.000	0.000	0.000	0.000	0.000
391	A	436	HIS	0	0.009	-0.024	73.800	0.000	0.000	0.000	0.000	0.000	0.000
392	A	437	VAL	0	-0.013	0.019	70.055	0.000	0.000	0.000	0.000	0.000	0.000
393	A	438	SER	0	0.024	0.013	71.013	0.000	0.000	0.000	0.000	0.000	0.000
394	A	439	ILE	0	-0.034	-0.012	64.564	0.000	0.000	0.000	0.000	0.000	0.000
395	A	440	ASN	0	0.074	0.041	63.141	0.000	0.000	0.000	0.000	0.000	0.000
396	A	441	ASP	-1	-0.699	-0.842	60.125	0.024	0.024	0.000	0.000	0.000	0.000
397	A	442	LYS	1	0.939	0.959	58.625	-0.023	-0.023	0.000	0.000	0.000	0.000
398	A	443	GLN	0	0.011	-0.011	59.393	0.000	0.000	0.000	0.000	0.000	0.000
399	A	444	ALA	0	0.020	0.023	61.299	0.000	0.000	0.000	0.000	0.000	0.000
400	A	445	LEU	0	-0.023	-0.005	55.120	0.000	0.000	0.000	0.000	0.000	0.000
401	A	446	MET	0	0.010	0.009	57.172	0.000	0.000	0.000	0.000	0.000	0.000
402	A	447	HIS	0	0.042	0.018	58.617	0.000	0.000	0.000	0.000	0.000	0.000
403	A	448	SER	0	-0.024	-0.005	57.091	0.000	0.000	0.000	0.000	0.000	0.000
404	A	449	SER	0	-0.027	-0.016	58.723	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	450	ASN	0	0.067	0.014	60.402	0.001	0.001	0.000	0.000	0.000	0.000
406	A	451	VAL	0	0.015	0.019	62.256	0.000	0.000	0.000	0.000	0.000	0.000
407	A	452	TYR	0	-0.039	-0.023	62.461	0.000	0.000	0.000	0.000	0.000	0.000
408	A	453	MET	0	-0.007	-0.003	58.891	0.000	0.000	0.000	0.000	0.000	0.000
409	A	454	PHE	0	0.055	0.021	61.956	0.000	0.000	0.000	0.000	0.000	0.000
410	A	455	LYS	1	0.934	0.989	64.615	-0.020	-0.020	0.000	0.000	0.000	0.000
411	A	456	THR	0	0.008	-0.005	62.034	0.000	0.000	0.000	0.000	0.000	0.000
412	A	457	ALA	0	-0.008	0.014	62.244	0.000	0.000	0.000	0.000	0.000	0.000
413	A	458	LEU	0	0.050	0.022	63.569	0.000	0.000	0.000	0.000	0.000	0.000
414	A	459	LYS	1	0.854	0.930	66.332	-0.020	-0.020	0.000	0.000	0.000	0.000
415	A	460	LEU	0	-0.075	-0.039	59.865	0.000	0.000	0.000	0.000	0.000	0.000
416	A	461	ALA	0	-0.072	-0.054	64.453	0.000	0.000	0.000	0.000	0.000	0.000
417	A	462	GLY	0	-0.052	-0.011	66.428	0.000	0.000	0.000	0.000	0.000	0.000
418	A	463	ASP	-1	-0.878	-0.948	69.470	0.017	0.017	0.000	0.000	0.000	0.000
419	A	464	PRO	0	-0.015	-0.021	70.679	0.000	0.000	0.000	0.000	0.000	0.000
420	A	465	TYR	0	0.033	0.021	71.197	0.000	0.000	0.000	0.000	0.000	0.000
421	A	466	TYR	0	0.033	0.015	72.900	0.000	0.000	0.000	0.000	0.000	0.000
422	A	467	SER	0	-0.006	-0.021	76.176	0.000	0.000	0.000	0.000	0.000	0.000
423	A	468	GLY	0	-0.049	-0.015	76.668	0.000	0.000	0.000	0.000	0.000	0.000
424	A	469	MET	0	-0.004	0.059	72.541	0.000	0.000	0.000	0.000	0.000	0.000
425	A	470	ALA	0	-0.006	-0.027	75.102	0.000	0.000	0.000	0.000	0.000	0.000
426	A	471	LEU	0	-0.009	-0.008	68.078	0.000	0.000	0.000	0.000	0.000	0.000
427	A	472	PRO	0	0.008	0.020	68.040	0.000	0.000	0.000	0.000	0.000	0.000
428	A	473	SER	0	0.010	-0.015	69.051	0.001	0.001	0.000	0.000	0.000	0.000
429	A	474	ASP	-1	-0.877	-0.940	66.174	0.022	0.022	0.000	0.000	0.000	0.000
430	A	475	ILE	0	-0.036	-0.030	62.094	0.000	0.000	0.000	0.000	0.000	0.000
431	A	476	SER	0	0.026	0.014	61.654	0.001	0.001	0.000	0.000	0.000	0.000
432	A	477	SER	0	-0.041	-0.020	60.732	0.001	0.001	0.000	0.000	0.000	0.000
433	A	478	PRO	0	0.031	0.026	60.815	0.001	0.001	0.000	0.000	0.000	0.000
434	A	479	ALA	0	0.067	0.048	58.656	0.001	0.001	0.000	0.000	0.000	0.000
435	A	480	GLN	0	-0.023	-0.025	56.052	0.003	0.003	0.000	0.000	0.000	0.000
436	A	481	LYS	1	0.916	0.964	55.907	-0.023	-0.023	0.000	0.000	0.000	0.000
437	A	482	LEU	0	0.015	0.010	55.788	0.001	0.001	0.000	0.000	0.000	0.000
438	A	483	ARG	1	0.812	0.867	52.707	-0.029	-0.029	0.000	0.000	0.000	0.000
439	A	484	ARG	1	0.914	0.969	51.621	-0.032	-0.032	0.000	0.000	0.000	0.000
440	A	485	GLY	0	0.051	0.032	51.299	0.001	0.001	0.000	0.000	0.000	0.000
441	A	486	LEU	0	-0.023	-0.013	50.620	0.002	0.002	0.000	0.000	0.000	0.000
442	A	487	ASN	0	0.025	-0.001	47.558	0.002	0.002	0.000	0.000	0.000	0.000
443	A	488	GLN	0	-0.010	0.013	46.396	0.002	0.002	0.000	0.000	0.000	0.000
444	A	489	VAL	0	-0.026	-0.015	45.818	0.002	0.002	0.000	0.000	0.000	0.000
445	A	490	GLY	0	0.026	-0.002	43.469	0.002	0.002	0.000	0.000	0.000	0.000
446	A	491	LEU	0	-0.078	-0.023	44.125	0.001	0.001	0.000	0.000	0.000	0.000
447	A	492	GLY	0	0.061	0.025	45.729	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	493	VAL	0	-0.074	-0.040	42.583	0.000	0.000	0.000	0.000	0.000	0.000
449	A	494	LYS	1	0.910	0.967	38.261	-0.061	-0.061	0.000	0.000	0.000	0.000
450	A	495	THR	0	-0.067	-0.072	37.106	0.002	0.002	0.000	0.000	0.000	0.000
451	A	496	GLY	0	0.025	-0.016	35.835	0.001	0.001	0.000	0.000	0.000	0.000
452	A	497	ILE	0	-0.026	0.010	31.114	0.005	0.005	0.000	0.000	0.000	0.000
453	A	498	ASP	-1	-0.742	-0.807	26.943	0.128	0.128	0.000	0.000	0.000	0.000
454	A	499	LEU	0	-0.027	-0.039	27.117	0.009	0.009	0.000	0.000	0.000	0.000
455	A	500	PRO	0	0.012	0.037	28.604	-0.006	-0.006	0.000	0.000	0.000	0.000
456	A	501	ASN	0	-0.003	-0.017	31.696	-0.004	-0.004	0.000	0.000	0.000	0.000
457	A	502	GLU	-1	-0.732	-0.820	35.081	0.064	0.064	0.000	0.000	0.000	0.000
458	A	503	THR	0	-0.054	-0.028	36.654	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	504	ARG	1	0.940	0.957	40.448	-0.040	-0.040	0.000	0.000	0.000	0.000
460	A	505	GLY	0	0.062	0.032	43.193	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	506	GLN	0	-0.050	-0.015	45.645	0.001	0.001	0.000	0.000	0.000	0.000
462	A	507	ILE	0	-0.069	-0.038	47.672	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	508	GLU	-1	-0.864	-0.931	51.177	0.027	0.027	0.000	0.000	0.000	0.000
464	A	509	PRO	0	-0.009	-0.017	54.545	0.000	0.000	0.000	0.000	0.000	0.000
465	A	510	LEU	0	-0.025	-0.010	57.163	0.000	0.000	0.000	0.000	0.000	0.000
466	A	511	THR	0	0.039	0.014	59.745	0.000	0.000	0.000	0.000	0.000	0.000
467	A	512	ASN	0	0.069	0.037	63.094	0.000	0.000	0.000	0.000	0.000	0.000
468	A	513	ASN	0	0.001	0.009	62.505	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	514	PRO	0	0.041	0.013	63.162	0.001	0.001	0.000	0.000	0.000	0.000
470	A	515	GLY	0	0.053	0.026	64.338	0.000	0.000	0.000	0.000	0.000	0.000
471	A	516	ASN	0	0.090	0.052	59.402	0.000	0.000	0.000	0.000	0.000	0.000
472	A	517	TYR	0	-0.064	-0.038	59.486	0.001	0.001	0.000	0.000	0.000	0.000
473	A	518	LEU	0	-0.020	-0.017	60.261	0.001	0.001	0.000	0.000	0.000	0.000
474	A	519	ASP	-1	-0.813	-0.910	58.599	0.022	0.022	0.000	0.000	0.000	0.000
475	A	520	LEU	0	-0.025	-0.005	54.020	0.001	0.001	0.000	0.000	0.000	0.000
476	A	521	SER	0	-0.118	-0.051	55.765	0.001	0.001	0.000	0.000	0.000	0.000
477	A	522	ILE	0	-0.083	-0.037	56.981	0.000	0.000	0.000	0.000	0.000	0.000
478	A	523	GLY	0	0.024	-0.003	53.492	0.001	0.001	0.000	0.000	0.000	0.000
479	A	524	GLN	0	-0.038	-0.040	53.235	0.000	0.000	0.000	0.000	0.000	0.000
480	A	525	TYR	0	0.022	0.028	54.827	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	526	ASP	-1	-0.783	-0.875	50.682	0.032	0.032	0.000	0.000	0.000	0.000
482	A	527	THR	0	0.016	0.021	47.599	0.001	0.001	0.000	0.000	0.000	0.000
483	A	528	TYR	0	0.004	-0.017	45.560	0.001	0.001	0.000	0.000	0.000	0.000
484	A	529	THR	0	-0.029	0.014	39.610	0.000	0.000	0.000	0.000	0.000	0.000
485	A	530	PRO	0	0.024	0.011	39.127	0.000	0.000	0.000	0.000	0.000	0.000
486	A	531	LEU	0	0.078	0.032	35.079	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	532	GLN	0	0.007	0.009	38.767	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	533	LEU	0	0.013	0.014	41.957	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	534	SER	0	-0.008	-0.002	38.660	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	535	GLN	0	-0.024	0.013	38.643	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	536	TYR	0	0.011	-0.029	40.759	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	537	VAL	0	0.015	-0.001	43.732	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	538	SER	0	-0.021	-0.020	39.991	0.000	0.000	0.000	0.000	0.000	0.000
494	A	539	THR	0	-0.075	-0.016	42.072	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	540	ILE	0	-0.027	-0.008	43.867	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	541	ALA	0	0.011	0.002	42.847	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	542	ASN	0	-0.065	-0.027	40.209	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	543	ASP	-1	-0.858	-0.931	43.502	0.041	0.041	0.000	0.000	0.000	0.000
499	A	544	GLY	0	-0.009	-0.013	46.237	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	545	TYR	0	-0.032	-0.020	41.856	0.000	0.000	0.000	0.000	0.000	0.000
501	A	546	ARG	1	0.882	0.936	41.103	-0.054	-0.054	0.000	0.000	0.000	0.000
502	A	547	ILE	0	-0.011	-0.006	35.521	0.002	0.002	0.000	0.000	0.000	0.000
503	A	548	GLN	0	-0.002	-0.001	32.294	-0.006	-0.006	0.000	0.000	0.000	0.000
504	A	549	PRO	0	-0.053	-0.012	33.654	0.005	0.005	0.000	0.000	0.000	0.000
505	A	550	HIS	1	0.774	0.861	27.602	-0.111	-0.111	0.000	0.000	0.000	0.000
506	A	551	ILE	0	0.070	0.018	25.714	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	552	GLY	0	0.032	0.036	23.854	0.010	0.010	0.000	0.000	0.000	0.000
508	A	553	LEU	0	-0.065	-0.026	22.831	-0.012	-0.012	0.000	0.000	0.000	0.000
509	A	554	THR	0	-0.039	-0.070	19.386	-0.017	-0.017	0.000	0.000	0.000	0.000
510	A	555	ILE	0	0.056	0.044	17.294	0.008	0.008	0.000	0.000	0.000	0.000
511	A	556	HIS	0	-0.003	0.015	14.300	-0.061	-0.061	0.000	0.000	0.000	0.000
512	A	557	GLU	-1	-0.803	-0.907	11.276	0.801	0.801	0.000	0.000	0.000	0.000
513	A	558	SER	0	-0.067	-0.035	7.128	0.056	0.056	0.000	0.000	0.000	0.000
514	A	559	THR	0	-0.030	-0.040	5.714	0.200	0.200	0.000	0.000	0.000	0.000
515	A	560	ASN	0	-0.049	-0.036	1.796	0.769	-9.028	22.199	-6.106	-6.297	-0.033
516	A	561	LYS	1	0.876	0.943	3.405	-0.450	0.005	0.003	-0.125	-0.333	0.000
517	A	562	ASP	-1	-0.765	-0.836	6.301	0.733	0.733	0.000	0.000	0.000	0.000
518	A	563	GLU	-1	-0.957	-0.990	9.167	0.347	0.347	0.000	0.000	0.000	0.000
519	A	564	VAL	0	-0.044	-0.032	11.627	-0.055	-0.055	0.000	0.000	0.000	0.000
520	A	565	GLY	0	0.077	0.069	11.418	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	566	PRO	0	0.016	-0.005	11.985	-0.089	-0.089	0.000	0.000	0.000	0.000
522	A	567	LEU	0	-0.062	-0.032	15.180	0.034	0.034	0.000	0.000	0.000	0.000
523	A	568	LYS	1	0.965	0.998	16.836	-0.326	-0.326	0.000	0.000	0.000	0.000
524	A	569	LYS	1	0.939	0.955	18.871	-0.203	-0.203	0.000	0.000	0.000	0.000
525	A	570	LYS	1	0.959	1.000	21.784	-0.116	-0.116	0.000	0.000	0.000	0.000
526	A	571	ILE	0	-0.042	-0.012	22.921	-0.005	-0.005	0.000	0.000	0.000	0.000
527	A	572	ASN	0	-0.047	-0.045	26.113	-0.010	-0.010	0.000	0.000	0.000	0.000
528	A	573	GLY	0	0.066	0.050	29.687	0.000	0.000	0.000	0.000	0.000	0.000
529	A	574	THR	0	-0.022	-0.016	32.784	-0.003	-0.003	0.000	0.000	0.000	0.000
530	A	575	VAL	0	0.040	0.026	34.968	-0.002	-0.002	0.000	0.000	0.000	0.000
531	A	576	LEU	0	-0.041	-0.025	37.257	0.000	0.000	0.000	0.000	0.000	0.000
532	A	577	ASN	0	-0.044	-0.022	40.378	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	578	LYS	1	0.960	0.990	43.825	-0.040	-0.040	0.000	0.000	0.000	0.000
534	A	579	VAL	0	-0.039	0.004	46.412	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	580	ASN	0	0.002	0.012	49.287	0.000	0.000	0.000	0.000	0.000	0.000
536	A	581	ASN	0	-0.051	-0.067	52.339	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	582	THR	0	-0.048	-0.011	53.116	0.001	0.001	0.000	0.000	0.000	0.000
538	A	583	GLU	-1	-0.832	-0.941	50.767	0.036	0.036	0.000	0.000	0.000	0.000
539	A	584	LYS	1	0.938	0.963	54.237	-0.029	-0.029	0.000	0.000	0.000	0.000
540	A	585	GLU	-1	-0.845	-0.906	55.850	0.029	0.029	0.000	0.000	0.000	0.000
541	A	586	ILE	0	0.026	0.011	49.758	0.000	0.000	0.000	0.000	0.000	0.000
542	A	587	LYS	1	0.993	0.984	52.750	-0.032	-0.032	0.000	0.000	0.000	0.000
543	A	588	GLN	0	-0.061	-0.027	53.786	-0.001	-0.001	0.000	0.000	0.000	0.000
544	A	589	ILE	0	-0.016	0.005	52.045	-0.001	-0.001	0.000	0.000	0.000	0.000
545	A	590	GLN	0	-0.008	0.013	48.507	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	591	GLU	-1	-0.921	-0.961	52.201	0.025	0.025	0.000	0.000	0.000	0.000
547	A	592	GLY	0	0.006	-0.016	55.426	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	593	PHE	0	-0.031	-0.018	49.091	0.000	0.000	0.000	0.000	0.000	0.000
549	A	594	LYS	1	1.020	1.023	52.495	-0.024	-0.024	0.000	0.000	0.000	0.000
550	A	595	MET	0	-0.032	0.001	53.402	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	596	ALA	0	0.029	0.010	54.011	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	597	PHE	0	-0.118	-0.049	47.794	0.000	0.000	0.000	0.000	0.000	0.000
553	A	598	ASN	0	0.050	0.015	51.952	0.000	0.000	0.000	0.000	0.000	0.000
554	A	599	ASP	-1	-0.943	-0.969	55.288	0.020	0.020	0.000	0.000	0.000	0.000
555	A	600	LYS	1	0.948	0.949	58.440	-0.018	-0.018	0.000	0.000	0.000	0.000
556	A	601	ASP	-1	-0.936	-0.946	60.507	0.017	0.017	0.000	0.000	0.000	0.000
557	A	602	GLY	0	-0.005	0.002	57.544	0.000	0.000	0.000	0.000	0.000	0.000
558	A	603	THR	0	-0.077	-0.054	55.876	0.000	0.000	0.000	0.000	0.000	0.000
559	A	604	GLY	0	0.037	0.010	52.944	0.000	0.000	0.000	0.000	0.000	0.000
560	A	605	TYR	0	0.061	0.044	53.037	0.000	0.000	0.000	0.000	0.000	0.000
561	A	606	VAL	0	-0.048	-0.036	54.167	0.000	0.000	0.000	0.000	0.000	0.000
562	A	607	SER	0	-0.052	-0.032	49.333	0.000	0.000	0.000	0.000	0.000	0.000
563	A	608	PHE	0	-0.013	-0.025	45.665	0.001	0.001	0.000	0.000	0.000	0.000
564	A	609	LYS	1	0.856	0.954	50.458	-0.019	-0.019	0.000	0.000	0.000	0.000
565	A	610	ASP	-1	-0.874	-0.934	51.236	0.024	0.024	0.000	0.000	0.000	0.000
566	A	611	THR	0	-0.108	-0.058	46.966	0.000	0.000	0.000	0.000	0.000	0.000
567	A	612	VAL	0	-0.012	0.011	43.266	0.000	0.000	0.000	0.000	0.000	0.000
568	A	613	VAL	0	-0.003	0.007	43.569	0.001	0.001	0.000	0.000	0.000	0.000
569	A	614	PRO	0	0.013	0.015	46.445	0.000	0.000	0.000	0.000	0.000	0.000
570	A	615	THR	0	0.015	0.004	45.682	0.002	0.002	0.000	0.000	0.000	0.000
571	A	616	ALA	0	0.002	0.011	47.613	-0.002	-0.002	0.000	0.000	0.000	0.000
572	A	617	GLY	0	0.019	-0.026	47.766	0.002	0.002	0.000	0.000	0.000	0.000
573	A	618	LYS	1	0.738	0.900	49.402	-0.028	-0.028	0.000	0.000	0.000	0.000
574	A	619	THR	0	0.033	0.017	50.094	0.001	0.001	0.000	0.000	0.000	0.000
575	A	620	GLY	0	0.034	0.001	50.927	0.000	0.000	0.000	0.000	0.000	0.000
576	A	621	THR	0	-0.050	-0.048	51.923	0.000	0.000	0.000	0.000	0.000	0.000
577	A	622	ALA	0	0.027	0.009	52.728	0.000	0.000	0.000	0.000	0.000	0.000
578	A	623	GLU	-1	-0.890	-0.938	54.444	0.020	0.020	0.000	0.000	0.000	0.000
579	A	624	VAL	0	-0.025	0.004	52.350	0.000	0.000	0.000	0.000	0.000	0.000
580	A	625	PHE	0	-0.008	-0.025	55.511	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	626	GLN	0	-0.055	-0.033	50.189	0.000	0.000	0.000	0.000	0.000	0.000
582	A	627	ASN	0	-0.015	-0.020	52.243	0.000	0.000	0.000	0.000	0.000	0.000
583	A	628	GLY	0	0.023	0.032	56.411	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	629	GLU	-1	-0.928	-0.975	58.088	0.014	0.014	0.000	0.000	0.000	0.000
585	A	630	PRO	0	-0.026	0.019	57.167	0.001	0.001	0.000	0.000	0.000	0.000
586	A	631	ARG	1	0.850	0.929	53.736	-0.018	-0.018	0.000	0.000	0.000	0.000
587	A	632	VAL	0	0.031	0.021	53.678	0.000	0.000	0.000	0.000	0.000	0.000
588	A	633	ASN	0	0.004	0.024	49.532	0.000	0.000	0.000	0.000	0.000	0.000
589	A	634	SER	0	-0.045	-0.017	49.495	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	635	THR	0	-0.008	0.006	47.094	0.002	0.002	0.000	0.000	0.000	0.000
591	A	636	TYR	0	0.029	0.026	46.210	-0.002	-0.002	0.000	0.000	0.000	0.000
592	A	637	ILE	0	-0.020	0.001	44.402	0.002	0.002	0.000	0.000	0.000	0.000
593	A	638	GLY	0	0.075	0.018	44.454	-0.003	-0.003	0.000	0.000	0.000	0.000
594	A	639	TYR	0	-0.068	-0.031	42.798	0.003	0.003	0.000	0.000	0.000	0.000
595	A	640	ALA	0	0.034	0.036	42.304	-0.003	-0.003	0.000	0.000	0.000	0.000
596	A	641	PRO	0	0.066	0.019	41.378	0.003	0.003	0.000	0.000	0.000	0.000
597	A	642	ILE	0	-0.008	-0.032	44.423	0.001	0.001	0.000	0.000	0.000	0.000
598	A	643	ASP	-1	-0.928	-0.962	47.106	0.033	0.033	0.000	0.000	0.000	0.000
599	A	644	ASP	-1	-0.904	-0.944	41.319	0.048	0.048	0.000	0.000	0.000	0.000
600	A	645	PRO	0	-0.061	-0.003	41.871	0.002	0.002	0.000	0.000	0.000	0.000
601	A	646	LYS	1	0.920	0.930	34.305	-0.056	-0.056	0.000	0.000	0.000	0.000
602	A	647	LEU	0	-0.029	0.006	36.749	0.004	0.004	0.000	0.000	0.000	0.000
603	A	648	ALA	0	0.011	-0.004	38.308	-0.004	-0.004	0.000	0.000	0.000	0.000
604	A	649	PHE	0	0.002	0.005	38.591	0.003	0.003	0.000	0.000	0.000	0.000
605	A	650	SER	0	-0.063	-0.043	40.086	-0.002	-0.002	0.000	0.000	0.000	0.000
606	A	651	ILE	0	0.043	0.012	40.744	0.001	0.001	0.000	0.000	0.000	0.000
607	A	652	VAL	0	-0.030	-0.015	42.677	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	653	TYR	0	-0.028	-0.029	43.701	0.001	0.001	0.000	0.000	0.000	0.000
609	A	654	THR	0	-0.041	-0.035	45.131	0.000	0.000	0.000	0.000	0.000	0.000
610	A	655	ASN	0	0.028	-0.018	47.808	-0.001	-0.001	0.000	0.000	0.000	0.000
611	A	656	GLN	0	0.008	0.006	49.949	0.000	0.000	0.000	0.000	0.000	0.000
612	A	657	PRO	0	-0.031	-0.030	52.297	0.000	0.000	0.000	0.000	0.000	0.000
613	A	658	VAL	0	-0.063	-0.035	54.123	-0.001	-0.001	0.000	0.000	0.000	0.000
614	A	659	PRO	0	0.074	0.049	56.891	0.000	0.000	0.000	0.000	0.000	0.000
615	A	660	PRO	0	0.046	-0.006	58.089	0.000	0.000	0.000	0.000	0.000	0.000
616	A	661	PRO	0	-0.020	0.019	58.352	0.000	0.000	0.000	0.000	0.000	0.000
617	A	662	TRP	0	-0.015	-0.018	56.504	-0.001	-0.001	0.000	0.000	0.000	0.000
618	A	663	LEU	0	-0.033	-0.030	51.700	0.000	0.000	0.000	0.000	0.000	0.000
619	A	664	THR	0	0.008	0.009	51.257	0.001	0.001	0.000	0.000	0.000	0.000
620	A	665	GLY	0	0.078	0.027	48.162	0.000	0.000	0.000	0.000	0.000	0.000
621	A	666	GLY	0	0.009	0.024	46.414	0.002	0.002	0.000	0.000	0.000	0.000
622	A	667	ASP	-1	-0.846	-0.928	46.685	0.023	0.023	0.000	0.000	0.000	0.000
623	A	668	LEU	0	0.017	0.038	39.586	0.000	0.000	0.000	0.000	0.000	0.000
624	A	669	GLY	0	0.016	0.005	42.009	0.002	0.002	0.000	0.000	0.000	0.000
625	A	670	ARG	1	0.829	0.928	42.945	-0.023	-0.023	0.000	0.000	0.000	0.000
626	A	671	ASP	-1	-0.857	-0.937	41.766	0.026	0.026	0.000	0.000	0.000	0.000
627	A	672	VAL	0	0.037	-0.005	37.585	0.001	0.001	0.000	0.000	0.000	0.000
628	A	673	ILE	0	-0.050	-0.003	38.911	0.002	0.002	0.000	0.000	0.000	0.000
629	A	674	ASN	0	0.005	-0.030	40.997	0.000	0.000	0.000	0.000	0.000	0.000
630	A	675	TYR	0	-0.053	-0.011	32.298	0.000	0.000	0.000	0.000	0.000	0.000
631	A	676	TYR	0	-0.020	-0.021	33.144	0.001	0.001	0.000	0.000	0.000	0.000
632	A	677	PHE	0	-0.050	-0.023	36.839	0.002	0.002	0.000	0.000	0.000	0.000
633	A	678	LYS	1	0.946	0.994	36.945	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:ALA)