FMO DATABASE

FMODB ID: M3Q4Z

Calculation Name: 3VA6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3VA6

Chain ID: A

ChEMBL ID:

UniProt ID: Q89YQ8

Base Structure: X-ray

Registration Date: 2023-06-20

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	750
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-18633437.387988
FMO2-HF: Nuclear repulsion	18331916.350511
FMO2-HF: Total energy	-301521.037477
FMO2-MP2: Total energy	-302408.220573

3D Structure Molmil

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:36:TYR)

Summations of interaction energy for fragment #1(A:36:TYR)

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.
-49.852	-42.799	31.423	-16.575	-21.9	-0.056

Interaction energy analysis for fragmet #1(A:36:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.060

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	38	GLN	0	-0.057	-0.032	3.312	-2.476	-0.413	0.001	-0.956	-1.107	0.001
4	A	39	PHE	0	-0.005	-0.002	2.485	-2.284	-0.181	0.976	-0.878	-2.201	-0.007
5	A	40	ASP	-1	-0.850	-0.905	6.300	0.818	0.818	0.000	0.000	0.000	0.000
6	A	41	ASN	0	0.001	-0.003	9.442	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	42	ILE	0	-0.011	0.005	11.183	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	43	TYR	0	-0.017	-0.020	13.914	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	44	LEU	0	-0.010	-0.003	16.984	0.005	0.005	0.000	0.000	0.000	0.000
10	A	45	GLY	0	0.043	0.016	20.017	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	46	ALA	0	-0.030	-0.017	22.130	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	47	GLU	-1	-0.806	-0.901	24.195	0.102	0.102	0.000	0.000	0.000	0.000
13	A	48	ALA	0	-0.029	-0.007	22.099	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	49	SER	0	0.007	0.007	19.053	0.016	0.016	0.000	0.000	0.000	0.000
15	A	50	VAL	0	-0.035	0.005	17.499	0.017	0.017	0.000	0.000	0.000	0.000
16	A	51	VAL	0	-0.019	-0.006	14.008	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	52	SER	0	-0.069	-0.073	15.737	0.004	0.004	0.000	0.000	0.000	0.000
18	A	53	CYS	0	-0.068	-0.025	14.773	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	54	PHE	0	0.047	0.028	10.649	0.026	0.026	0.000	0.000	0.000	0.000
20	A	55	LEU	0	-0.030	-0.012	14.508	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	56	GLN	0	0.046	0.027	13.816	0.030	0.030	0.000	0.000	0.000	0.000
22	A	57	ASP	-1	-0.712	-0.811	16.433	0.145	0.145	0.000	0.000	0.000	0.000
23	A	58	SER	0	-0.013	-0.036	19.248	0.021	0.021	0.000	0.000	0.000	0.000
24	A	59	GLU	-1	-0.791	-0.843	21.685	0.105	0.105	0.000	0.000	0.000	0.000
25	A	60	GLY	0	0.028	0.012	17.854	0.011	0.011	0.000	0.000	0.000	0.000
26	A	61	LEU	0	-0.036	-0.007	17.038	0.048	0.048	0.000	0.000	0.000	0.000
27	A	62	ILE	0	-0.013	0.001	12.381	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	63	TRP	0	-0.034	-0.050	16.165	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	64	ILE	0	0.003	-0.005	14.863	0.024	0.024	0.000	0.000	0.000	0.000
30	A	65	GLY	0	0.028	0.014	17.268	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	66	SER	0	0.037	0.005	18.064	0.013	0.013	0.000	0.000	0.000	0.000
32	A	67	ASN	0	-0.013	-0.041	20.441	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	68	LYS	1	0.770	0.874	23.262	-0.109	-0.109	0.000	0.000	0.000	0.000
34	A	69	GLY	0	0.082	0.062	23.958	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	70	LEU	0	-0.028	-0.002	21.191	0.015	0.015	0.000	0.000	0.000	0.000
36	A	71	PHE	0	0.018	-0.008	19.752	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	72	SER	0	0.039	0.028	19.184	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	73	TYR	0	0.018	-0.004	13.393	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	74	ASP	-1	-0.715	-0.824	17.132	0.331	0.331	0.000	0.000	0.000	0.000
40	A	75	GLY	0	0.053	0.045	15.703	0.007	0.007	0.000	0.000	0.000	0.000
41	A	76	TYR	0	-0.105	-0.076	16.722	0.044	0.044	0.000	0.000	0.000	0.000
42	A	77	SER	0	-0.033	-0.009	19.692	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	78	THR	0	0.002	-0.006	18.081	0.010	0.010	0.000	0.000	0.000	0.000
44	A	79	GLN	0	-0.026	-0.018	20.694	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	80	GLN	0	-0.038	-0.010	23.080	0.008	0.008	0.000	0.000	0.000	0.000
46	A	81	HIS	1	0.835	0.907	23.871	-0.168	-0.168	0.000	0.000	0.000	0.000
47	A	82	PHE	0	0.052	0.037	24.240	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	83	THR	0	-0.019	-0.027	29.243	0.010	0.010	0.000	0.000	0.000	0.000
49	A	84	TYR	0	-0.009	-0.003	32.166	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	85	GLY	0	-0.002	0.004	33.023	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	86	GLU	-1	-0.794	-0.855	33.351	0.073	0.073	0.000	0.000	0.000	0.000
52	A	87	ASN	0	-0.008	-0.018	33.141	0.006	0.006	0.000	0.000	0.000	0.000
53	A	88	ASN	0	-0.006	-0.027	29.449	0.004	0.004	0.000	0.000	0.000	0.000
54	A	89	ASN	0	-0.068	-0.013	28.109	0.003	0.003	0.000	0.000	0.000	0.000
55	A	90	THR	0	0.006	-0.002	28.027	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	91	ARG	1	0.944	0.998	20.154	-0.072	-0.072	0.000	0.000	0.000	0.000
57	A	92	ILE	0	0.004	0.024	21.262	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	93	TYR	0	-0.112	-0.079	21.107	0.008	0.008	0.000	0.000	0.000	0.000
59	A	94	CYS	0	-0.017	0.030	19.573	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	95	GLY	0	0.072	0.014	19.983	0.003	0.003	0.000	0.000	0.000	0.000
61	A	96	VAL	0	-0.038	-0.009	20.263	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	97	ILE	0	0.021	0.024	19.433	0.004	0.004	0.000	0.000	0.000	0.000
63	A	98	ILE	0	-0.035	-0.016	23.230	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	99	ASP	-1	-0.835	-0.937	26.904	0.031	0.031	0.000	0.000	0.000	0.000
65	A	100	ASN	0	-0.037	0.007	25.851	0.006	0.006	0.000	0.000	0.000	0.000
66	A	101	THR	0	0.009	-0.007	27.317	0.009	0.009	0.000	0.000	0.000	0.000
67	A	102	TYR	0	-0.059	-0.031	27.674	0.006	0.006	0.000	0.000	0.000	0.000
68	A	103	LEU	0	0.003	0.006	21.804	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	104	TYR	0	0.023	0.008	24.906	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	105	MET	0	-0.021	-0.020	22.884	0.011	0.011	0.000	0.000	0.000	0.000
71	A	106	GLY	0	0.027	0.023	23.998	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	107	THR	0	0.019	-0.019	24.762	0.013	0.013	0.000	0.000	0.000	0.000
73	A	108	ASP	-1	-0.725	-0.826	27.453	0.029	0.029	0.000	0.000	0.000	0.000
74	A	109	ASN	0	-0.025	-0.023	30.102	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	110	GLY	0	0.033	0.029	30.917	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	111	ILE	0	-0.049	-0.028	28.150	0.001	0.001	0.000	0.000	0.000	0.000
77	A	112	LEU	0	-0.025	0.014	27.551	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	113	VAL	0	0.009	-0.006	28.160	0.001	0.001	0.000	0.000	0.000	0.000
79	A	114	TYR	0	-0.047	-0.053	25.406	0.003	0.003	0.000	0.000	0.000	0.000
80	A	115	ASN	0	0.027	0.009	27.730	0.009	0.009	0.000	0.000	0.000	0.000
81	A	116	TYR	0	0.024	0.003	24.620	0.001	0.001	0.000	0.000	0.000	0.000
82	A	117	ARG	1	0.763	0.864	26.860	-0.084	-0.084	0.000	0.000	0.000	0.000
83	A	118	ALA	0	-0.007	-0.010	29.579	0.004	0.004	0.000	0.000	0.000	0.000
84	A	119	ASP	-1	-0.750	-0.827	29.027	0.119	0.119	0.000	0.000	0.000	0.000
85	A	120	ARG	1	0.867	0.926	30.579	-0.073	-0.073	0.000	0.000	0.000	0.000
86	A	121	TYR	0	-0.023	-0.020	27.963	0.000	0.000	0.000	0.000	0.000	0.000
87	A	122	GLU	-1	-0.848	-0.925	32.638	0.055	0.055	0.000	0.000	0.000	0.000
88	A	123	GLN	0	-0.001	-0.004	32.472	0.003	0.003	0.000	0.000	0.000	0.000
89	A	124	PRO	0	0.008	0.013	34.060	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	125	GLU	-1	-0.940	-0.988	37.058	0.017	0.017	0.000	0.000	0.000	0.000
91	A	126	THR	0	-0.096	-0.032	35.781	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	127	ASP	-1	-0.903	-0.937	37.435	0.008	0.008	0.000	0.000	0.000	0.000
93	A	128	PHE	0	-0.022	-0.027	33.199	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	129	PRO	0	-0.032	-0.001	32.494	0.001	0.001	0.000	0.000	0.000	0.000
95	A	130	THR	0	0.024	-0.020	32.753	0.003	0.003	0.000	0.000	0.000	0.000
96	A	131	ASP	-1	-0.855	-0.912	29.850	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	132	VAL	0	-0.001	-0.004	26.135	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	133	ARG	1	0.730	0.838	23.910	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	134	THR	0	0.018	0.001	21.215	0.002	0.002	0.000	0.000	0.000	0.000
100	A	135	MET	0	-0.012	-0.011	22.391	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	136	ALA	0	-0.007	0.018	22.070	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	137	LEU	0	0.020	0.011	23.368	0.006	0.006	0.000	0.000	0.000	0.000
103	A	138	GLN	0	-0.035	-0.016	24.722	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	139	GLY	0	0.009	0.009	27.363	0.003	0.003	0.000	0.000	0.000	0.000
105	A	140	ASP	-1	-0.777	-0.897	29.006	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	141	THR	0	-0.033	-0.019	30.184	0.005	0.005	0.000	0.000	0.000	0.000
107	A	142	LEU	0	0.024	0.021	26.308	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	143	TRP	0	-0.016	-0.022	26.664	0.000	0.000	0.000	0.000	0.000	0.000
109	A	144	LEU	0	0.005	-0.001	26.914	0.006	0.006	0.000	0.000	0.000	0.000
110	A	145	GLY	0	0.033	0.000	26.992	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	146	ALA	0	0.031	0.027	27.074	0.009	0.009	0.000	0.000	0.000	0.000
112	A	147	LEU	0	0.024	0.011	27.633	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	148	ASN	0	-0.042	-0.018	30.584	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	149	GLY	0	0.010	0.014	32.400	0.001	0.001	0.000	0.000	0.000	0.000
115	A	150	LEU	0	0.012	0.028	28.947	0.001	0.001	0.000	0.000	0.000	0.000
116	A	151	TYR	0	-0.005	-0.025	31.214	0.001	0.001	0.000	0.000	0.000	0.000
117	A	152	THR	0	0.005	0.015	31.118	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	153	TYR	0	-0.003	-0.014	31.960	0.003	0.003	0.000	0.000	0.000	0.000
119	A	154	GLN	0	-0.028	0.005	32.584	0.002	0.002	0.000	0.000	0.000	0.000
120	A	155	LEU	0	0.026	0.014	29.601	0.003	0.003	0.000	0.000	0.000	0.000
121	A	156	GLN	0	-0.019	0.000	34.185	0.006	0.006	0.000	0.000	0.000	0.000
122	A	157	SER	0	-0.058	-0.066	37.360	0.002	0.002	0.000	0.000	0.000	0.000
123	A	158	ARG	1	0.940	0.983	36.915	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	159	LYS	1	0.928	0.976	38.006	0.021	0.021	0.000	0.000	0.000	0.000
125	A	160	LEU	0	0.049	0.029	34.887	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	161	THR	0	-0.080	-0.043	36.437	0.000	0.000	0.000	0.000	0.000	0.000
127	A	162	SER	0	0.037	0.021	35.876	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	163	PHE	0	-0.038	-0.011	34.099	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	164	ASP	-1	-0.748	-0.887	35.575	-0.045	-0.045	0.000	0.000	0.000	0.000
130	A	165	THR	0	-0.016	-0.007	36.471	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	166	ARG	1	0.857	0.921	38.070	0.040	0.040	0.000	0.000	0.000	0.000
132	A	167	ARG	1	0.826	0.906	39.243	0.042	0.042	0.000	0.000	0.000	0.000
133	A	168	ASN	0	-0.021	-0.030	36.623	0.002	0.002	0.000	0.000	0.000	0.000
134	A	169	GLY	0	0.061	0.036	36.691	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	170	LEU	0	-0.008	0.014	31.491	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	171	PRO	0	0.024	0.020	30.995	0.007	0.007	0.000	0.000	0.000	0.000
137	A	172	ASN	0	-0.003	-0.022	31.570	0.007	0.007	0.000	0.000	0.000	0.000
138	A	173	ASN	0	0.042	0.012	32.356	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	174	THR	0	-0.028	-0.001	28.801	0.003	0.003	0.000	0.000	0.000	0.000
140	A	175	ILE	0	-0.069	-0.037	26.002	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	176	TYR	0	-0.002	-0.012	22.761	0.013	0.013	0.000	0.000	0.000	0.000
142	A	177	SER	0	-0.004	-0.003	20.382	0.002	0.002	0.000	0.000	0.000	0.000
143	A	178	ILE	0	0.010	0.000	21.683	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	179	ILE	0	-0.013	0.009	18.016	0.006	0.006	0.000	0.000	0.000	0.000
145	A	180	ARG	1	0.851	0.921	21.171	0.134	0.134	0.000	0.000	0.000	0.000
146	A	181	THR	0	0.003	-0.011	20.147	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	182	LYS	1	0.885	0.900	16.921	0.299	0.299	0.000	0.000	0.000	0.000
148	A	183	ASP	-1	-0.809	-0.865	22.325	-0.177	-0.177	0.000	0.000	0.000	0.000
149	A	184	ASN	0	-0.040	-0.023	25.019	0.019	0.019	0.000	0.000	0.000	0.000
150	A	185	GLN	0	-0.028	-0.015	26.085	0.025	0.025	0.000	0.000	0.000	0.000
151	A	186	ILE	0	0.005	0.001	25.268	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	187	TYR	0	0.010	0.010	22.850	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	188	VAL	0	0.021	-0.003	24.211	0.009	0.009	0.000	0.000	0.000	0.000
154	A	189	GLY	0	0.045	0.021	23.689	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	190	THR	0	-0.017	-0.010	24.728	0.019	0.019	0.000	0.000	0.000	0.000
156	A	191	TYR	0	0.018	-0.007	26.534	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	192	ASN	0	-0.043	-0.016	28.746	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	193	GLY	0	0.064	0.047	27.557	0.001	0.001	0.000	0.000	0.000	0.000
159	A	194	LEU	0	0.003	0.005	22.817	0.007	0.007	0.000	0.000	0.000	0.000
160	A	195	CYS	0	-0.082	-0.024	26.567	0.006	0.006	0.000	0.000	0.000	0.000
161	A	196	ARG	1	0.888	0.909	26.809	0.169	0.169	0.000	0.000	0.000	0.000
162	A	197	TYR	0	0.005	0.004	28.763	0.010	0.010	0.000	0.000	0.000	0.000
163	A	198	ILE	0	0.007	0.011	31.209	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	199	PRO	0	0.001	-0.017	32.652	0.008	0.008	0.000	0.000	0.000	0.000
165	A	200	SER	0	-0.022	-0.004	35.506	0.005	0.005	0.000	0.000	0.000	0.000
166	A	201	ASN	0	-0.016	-0.019	38.264	0.003	0.003	0.000	0.000	0.000	0.000
167	A	202	GLY	0	0.024	0.031	37.314	0.003	0.003	0.000	0.000	0.000	0.000
168	A	203	LYS	1	0.860	0.936	36.858	0.067	0.067	0.000	0.000	0.000	0.000
169	A	204	PHE	0	0.022	-0.003	30.068	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	205	GLU	-1	-0.843	-0.878	31.355	-0.147	-0.147	0.000	0.000	0.000	0.000
171	A	206	GLY	0	0.001	-0.004	30.770	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	207	ILE	0	0.017	0.002	25.603	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	208	PRO	0	-0.019	0.001	28.569	0.001	0.001	0.000	0.000	0.000	0.000
174	A	209	LEU	0	-0.008	-0.014	23.752	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	210	PRO	0	-0.013	-0.008	25.777	0.015	0.015	0.000	0.000	0.000	0.000
176	A	211	VAL	0	0.039	0.024	27.709	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	212	HIS	1	0.876	0.945	25.324	0.192	0.192	0.000	0.000	0.000	0.000
178	A	213	SER	0	0.031	0.010	30.161	0.005	0.005	0.000	0.000	0.000	0.000
179	A	214	SER	0	-0.024	-0.007	27.278	0.008	0.008	0.000	0.000	0.000	0.000
180	A	215	GLN	0	-0.025	-0.009	25.308	0.006	0.006	0.000	0.000	0.000	0.000
181	A	216	SER	0	0.012	0.005	30.185	0.001	0.001	0.000	0.000	0.000	0.000
182	A	217	ASN	0	-0.069	-0.038	29.380	0.008	0.008	0.000	0.000	0.000	0.000
183	A	218	LEU	0	-0.005	0.002	25.368	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	219	PHE	0	0.052	0.023	24.408	0.001	0.001	0.000	0.000	0.000	0.000
185	A	220	VAL	0	-0.051	-0.020	21.715	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	221	ASN	0	-0.032	-0.030	19.081	0.024	0.024	0.000	0.000	0.000	0.000
187	A	222	SER	0	0.019	0.011	15.836	0.021	0.021	0.000	0.000	0.000	0.000
188	A	223	LEU	0	-0.037	-0.017	17.234	-0.034	-0.034	0.000	0.000	0.000	0.000
189	A	224	LEU	0	0.025	0.029	10.501	0.044	0.044	0.000	0.000	0.000	0.000
190	A	225	GLU	-1	-0.792	-0.874	15.081	-0.328	-0.328	0.000	0.000	0.000	0.000
191	A	226	ASP	-1	-0.737	-0.852	12.290	-1.075	-1.075	0.000	0.000	0.000	0.000
192	A	227	THR	0	-0.006	-0.023	14.316	0.037	0.037	0.000	0.000	0.000	0.000
193	A	228	THR	0	-0.002	0.008	12.575	0.116	0.116	0.000	0.000	0.000	0.000
194	A	229	ARG	1	0.760	0.855	9.216	1.774	1.774	0.000	0.000	0.000	0.000
195	A	230	GLN	0	-0.054	-0.019	16.032	0.089	0.089	0.000	0.000	0.000	0.000
196	A	231	CYS	0	-0.023	0.021	15.974	0.018	0.018	0.000	0.000	0.000	0.000
197	A	232	VAL	0	-0.038	-0.019	17.376	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	233	TRP	0	0.005	-0.005	12.589	0.038	0.038	0.000	0.000	0.000	0.000
199	A	234	ILE	0	-0.028	-0.024	15.945	0.066	0.066	0.000	0.000	0.000	0.000
200	A	235	GLY	0	0.045	0.027	16.984	-0.039	-0.039	0.000	0.000	0.000	0.000
201	A	236	THR	0	-0.043	-0.037	17.666	0.038	0.038	0.000	0.000	0.000	0.000
202	A	237	GLU	-1	-0.767	-0.854	19.981	-0.126	-0.126	0.000	0.000	0.000	0.000
203	A	238	GLY	0	0.018	0.018	20.234	0.004	0.004	0.000	0.000	0.000	0.000
204	A	239	TYR	0	-0.051	-0.029	19.443	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	240	LEU	0	0.040	0.039	12.940	0.028	0.028	0.000	0.000	0.000	0.000
206	A	241	PHE	0	-0.062	-0.043	17.305	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	242	GLN	0	0.065	0.029	16.132	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	243	TYR	0	0.009	0.011	18.773	0.035	0.035	0.000	0.000	0.000	0.000
209	A	244	PHE	0	0.052	0.019	19.228	-0.026	-0.026	0.000	0.000	0.000	0.000
210	A	245	PRO	0	0.001	-0.011	22.135	0.027	0.027	0.000	0.000	0.000	0.000
211	A	246	SER	0	-0.013	0.002	24.217	0.020	0.020	0.000	0.000	0.000	0.000
212	A	247	THR	0	-0.014	-0.018	25.750	0.011	0.011	0.000	0.000	0.000	0.000
213	A	248	GLY	0	-0.020	0.004	27.201	0.013	0.013	0.000	0.000	0.000	0.000
214	A	249	GLN	0	-0.011	0.000	23.689	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	250	ILE	0	0.011	-0.007	23.660	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	251	LYS	1	0.828	0.923	17.047	0.647	0.647	0.000	0.000	0.000	0.000
217	A	252	GLN	0	-0.020	-0.025	20.689	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	253	THR	0	-0.051	-0.042	15.013	0.040	0.040	0.000	0.000	0.000	0.000
219	A	254	GLU	-1	-0.818	-0.908	13.488	-0.805	-0.805	0.000	0.000	0.000	0.000
220	A	255	ALA	0	-0.031	-0.024	16.997	0.056	0.056	0.000	0.000	0.000	0.000
221	A	256	PHE	0	0.001	0.009	12.547	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	257	HIS	0	0.025	-0.006	17.707	0.029	0.029	0.000	0.000	0.000	0.000
223	A	258	ASN	0	-0.046	-0.022	19.925	0.004	0.004	0.000	0.000	0.000	0.000
224	A	259	ASN	0	0.012	0.019	15.452	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	260	SER	0	-0.062	-0.057	18.064	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	261	ILE	0	-0.015	-0.007	14.262	0.012	0.012	0.000	0.000	0.000	0.000
227	A	262	LYS	1	0.825	0.902	15.467	0.048	0.048	0.000	0.000	0.000	0.000
228	A	263	SER	0	-0.042	-0.021	11.943	0.034	0.034	0.000	0.000	0.000	0.000
229	A	264	LEU	0	-0.016	-0.013	10.777	-0.058	-0.058	0.000	0.000	0.000	0.000
230	A	265	ALA	0	0.002	-0.001	7.122	0.159	0.159	0.000	0.000	0.000	0.000
231	A	266	LEU	0	-0.017	-0.009	6.633	-0.255	-0.255	0.000	0.000	0.000	0.000
232	A	267	ASP	-1	-0.711	-0.825	1.585	-33.409	-42.550	23.501	-9.378	-4.983	-0.074
233	A	268	GLY	0	0.038	0.021	4.383	0.039	0.159	-0.001	-0.020	-0.099	0.000
234	A	269	ASN	0	-0.082	-0.030	3.116	3.054	3.775	0.012	-0.283	-0.450	-0.001
235	A	270	GLY	0	-0.015	0.008	6.275	0.595	0.595	0.000	0.000	0.000	0.000
236	A	271	ASP	-1	-0.843	-0.903	4.688	-2.818	-2.733	-0.001	-0.002	-0.081	0.000
237	A	272	LEU	0	-0.038	-0.012	5.485	-0.050	-0.050	0.000	0.000	0.000	0.000
238	A	273	LEU	0	0.015	0.013	2.572	-2.327	-0.020	1.009	-0.896	-2.420	0.009
239	A	274	ALA	0	0.005	-0.015	6.744	0.163	0.163	0.000	0.000	0.000	0.000
240	A	275	GLY	0	0.044	0.030	9.858	0.061	0.061	0.000	0.000	0.000	0.000
241	A	276	THR	0	-0.032	-0.024	10.991	-0.083	-0.083	0.000	0.000	0.000	0.000
242	A	277	ASP	-1	-0.743	-0.872	13.545	-0.044	-0.044	0.000	0.000	0.000	0.000
243	A	278	ASN	0	-0.081	-0.049	13.421	0.038	0.038	0.000	0.000	0.000	0.000
244	A	279	GLY	0	0.054	0.035	9.335	-0.069	-0.069	0.000	0.000	0.000	0.000
245	A	280	LEU	0	-0.015	0.002	3.294	-0.841	0.063	0.071	-0.219	-0.756	0.001
246	A	281	TYR	0	-0.014	-0.018	6.850	-0.229	-0.229	0.000	0.000	0.000	0.000
247	A	282	VAL	0	-0.006	-0.010	3.042	-0.951	0.312	0.258	-0.394	-1.127	0.004
248	A	283	TYR	0	-0.030	-0.047	6.312	0.002	0.002	0.000	0.000	0.000	0.000
249	A	284	HIS	0	-0.047	-0.030	7.621	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	285	ASN	0	0.043	0.014	9.104	0.321	0.321	0.000	0.000	0.000	0.000
251	A	286	ASP	-1	-0.750	-0.842	12.957	-0.716	-0.716	0.000	0.000	0.000	0.000
252	A	287	THR	0	-0.074	-0.026	15.668	0.093	0.093	0.000	0.000	0.000	0.000
253	A	288	THR	0	-0.052	-0.037	10.106	0.055	0.055	0.000	0.000	0.000	0.000
254	A	289	PRO	0	-0.044	-0.026	11.651	-0.070	-0.070	0.000	0.000	0.000	0.000
255	A	290	LEU	0	0.007	0.018	9.115	-0.208	-0.208	0.000	0.000	0.000	0.000
256	A	291	GLN	0	-0.020	0.000	2.802	-3.821	-2.139	0.271	-0.632	-1.322	-0.009
257	A	292	HIS	0	-0.055	-0.040	6.721	0.142	0.142	0.000	0.000	0.000	0.000
258	A	293	ILE	0	-0.023	-0.003	2.591	-1.147	-0.089	0.625	-0.358	-1.325	0.000
259	A	294	ILE	0	-0.002	-0.005	5.825	0.256	0.256	0.000	0.000	0.000	0.000
260	A	295	HIS	0	-0.029	-0.020	8.221	-0.047	-0.047	0.000	0.000	0.000	0.000
261	A	296	ASP	-1	-0.842	-0.939	10.571	0.070	0.070	0.000	0.000	0.000	0.000
262	A	297	SER	0	-0.033	-0.004	12.819	0.044	0.044	0.000	0.000	0.000	0.000
263	A	298	ARG	1	0.864	0.924	15.667	-0.061	-0.061	0.000	0.000	0.000	0.000
264	A	299	ASN	0	0.027	0.017	10.579	0.072	0.072	0.000	0.000	0.000	0.000
265	A	300	ILE	0	0.031	0.017	12.275	-0.027	-0.027	0.000	0.000	0.000	0.000
266	A	301	GLN	0	0.008	0.014	8.632	0.035	0.035	0.000	0.000	0.000	0.000
267	A	302	SER	0	-0.006	0.004	7.612	-0.028	-0.028	0.000	0.000	0.000	0.000
268	A	303	LEU	0	0.034	0.022	5.586	0.086	0.086	0.000	0.000	0.000	0.000
269	A	304	THR	0	-0.023	-0.007	7.516	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	305	ASN	0	-0.013	-0.016	10.709	-0.047	-0.047	0.000	0.000	0.000	0.000
271	A	306	ASN	0	0.060	0.033	10.848	0.018	0.018	0.000	0.000	0.000	0.000
272	A	307	ILE	0	-0.007	0.014	11.913	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	308	ILE	0	-0.005	0.000	8.193	0.047	0.047	0.000	0.000	0.000	0.000
274	A	309	TRP	0	-0.071	-0.053	12.401	-0.049	-0.049	0.000	0.000	0.000	0.000
275	A	310	ASN	0	-0.018	-0.023	12.593	0.006	0.006	0.000	0.000	0.000	0.000
276	A	311	ILE	0	0.008	0.012	6.403	0.106	0.106	0.000	0.000	0.000	0.000
277	A	312	PHE	0	-0.022	-0.003	8.373	-0.193	-0.193	0.000	0.000	0.000	0.000
278	A	313	ALA	0	0.042	0.018	7.213	0.367	0.367	0.000	0.000	0.000	0.000
279	A	314	ASP	-1	-0.775	-0.863	8.379	0.540	0.540	0.000	0.000	0.000	0.000
280	A	315	GLN	0	-0.028	-0.030	10.576	-0.080	-0.080	0.000	0.000	0.000	0.000
281	A	316	GLU	-1	-0.851	-0.858	11.779	0.426	0.426	0.000	0.000	0.000	0.000
282	A	317	HIS	0	-0.029	-0.020	7.126	-0.125	-0.125	0.000	0.000	0.000	0.000
283	A	318	ASN	0	-0.046	-0.023	6.001	0.649	0.649	0.000	0.000	0.000	0.000
284	A	319	ILE	0	-0.019	-0.006	2.468	-2.528	-0.880	1.792	-0.857	-2.583	0.009
285	A	320	TRP	0	-0.024	-0.029	4.592	-0.340	-0.247	-0.001	-0.005	-0.086	0.000
286	A	321	LEU	0	0.026	0.015	4.275	-0.379	-0.159	-0.001	-0.015	-0.204	0.000
287	A	322	GLY	0	0.025	-0.001	7.866	-0.081	-0.081	0.000	0.000	0.000	0.000
288	A	323	THR	0	-0.020	-0.030	10.687	-0.059	-0.059	0.000	0.000	0.000	0.000
289	A	324	ASP	-1	-0.841	-0.922	13.493	0.080	0.080	0.000	0.000	0.000	0.000
290	A	325	TYR	0	-0.062	-0.040	15.237	-0.018	-0.018	0.000	0.000	0.000	0.000
291	A	326	GLY	0	0.068	0.044	14.422	0.008	0.008	0.000	0.000	0.000	0.000
292	A	327	ILE	0	-0.026	-0.001	10.420	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	328	SER	0	0.001	-0.018	6.408	-0.090	-0.090	0.000	0.000	0.000	0.000
294	A	329	LEU	0	-0.029	0.009	6.563	0.122	0.122	0.000	0.000	0.000	0.000
295	A	330	SER	0	-0.045	-0.024	2.335	-3.948	-2.392	2.913	-1.660	-2.810	0.011
296	A	331	ARG	1	0.835	0.893	4.540	-1.229	-1.108	-0.001	-0.015	-0.104	0.000
297	A	332	TYR	0	-0.008	-0.010	4.693	0.648	0.898	-0.001	-0.007	-0.242	0.000
298	A	333	ASN	0	-0.022	-0.034	7.555	-0.434	-0.434	0.000	0.000	0.000	0.000
299	A	334	SER	0	-0.064	-0.025	10.253	-0.182	-0.182	0.000	0.000	0.000	0.000
300	A	335	ALA	0	-0.005	-0.010	12.859	-0.035	-0.035	0.000	0.000	0.000	0.000
301	A	336	LEU	0	-0.066	-0.001	16.573	-0.034	-0.034	0.000	0.000	0.000	0.000
302	A	337	GLN	0	0.106	0.066	16.151	0.008	0.008	0.000	0.000	0.000	0.000
303	A	338	PHE	0	0.030	-0.017	17.315	-0.046	-0.046	0.000	0.000	0.000	0.000
304	A	339	ILE	0	-0.017	0.011	18.757	0.005	0.005	0.000	0.000	0.000	0.000
305	A	340	PRO	0	0.010	0.010	19.765	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	341	ILE	0	0.020	-0.004	22.517	0.019	0.019	0.000	0.000	0.000	0.000
307	A	342	SER	0	-0.006	0.000	22.989	0.014	0.014	0.000	0.000	0.000	0.000
308	A	343	GLN	0	0.009	0.005	20.496	0.018	0.018	0.000	0.000	0.000	0.000
309	A	344	ILE	0	-0.040	-0.014	25.110	0.015	0.015	0.000	0.000	0.000	0.000
310	A	345	THR	0	-0.019	-0.036	28.523	0.006	0.006	0.000	0.000	0.000	0.000
311	A	346	GLY	0	0.070	0.043	28.403	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	347	THR	0	-0.106	-0.047	29.084	0.004	0.004	0.000	0.000	0.000	0.000
313	A	348	GLY	0	0.024	0.009	27.532	0.000	0.000	0.000	0.000	0.000	0.000
314	A	349	ASP	-1	-0.871	-0.909	28.095	-0.066	-0.066	0.000	0.000	0.000	0.000
315	A	350	GLY	0	0.097	0.053	28.024	0.002	0.002	0.000	0.000	0.000	0.000
316	A	351	ASN	0	-0.043	-0.043	28.290	0.008	0.008	0.000	0.000	0.000	0.000
317	A	352	GLN	0	-0.016	0.004	26.494	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	353	PHE	0	-0.021	0.000	27.325	0.007	0.007	0.000	0.000	0.000	0.000
319	A	354	TYR	0	0.049	0.029	30.307	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	355	SER	0	-0.022	0.013	33.123	0.006	0.006	0.000	0.000	0.000	0.000
321	A	356	LEU	0	0.010	0.009	28.958	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	357	PHE	0	0.035	0.008	33.399	0.004	0.004	0.000	0.000	0.000	0.000
323	A	358	ARG	1	0.735	0.811	34.144	-0.074	-0.074	0.000	0.000	0.000	0.000
324	A	359	ASP	-1	-0.764	-0.839	36.712	0.034	0.034	0.000	0.000	0.000	0.000
325	A	360	SER	0	-0.075	-0.084	40.044	0.005	0.005	0.000	0.000	0.000	0.000
326	A	361	LYS	1	0.749	0.870	42.340	-0.025	-0.025	0.000	0.000	0.000	0.000
327	A	362	GLY	0	0.020	0.019	38.738	0.003	0.003	0.000	0.000	0.000	0.000
328	A	363	PHE	0	-0.057	-0.017	36.853	0.004	0.004	0.000	0.000	0.000	0.000
329	A	364	TYR	0	-0.005	-0.018	31.627	0.002	0.002	0.000	0.000	0.000	0.000
330	A	365	TRP	0	-0.030	-0.038	34.831	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	366	PHE	0	-0.005	0.005	28.197	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	367	GLY	0	0.074	0.019	33.241	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	368	GLY	0	-0.001	-0.003	32.886	0.000	0.000	0.000	0.000	0.000	0.000
334	A	369	ALA	0	-0.051	-0.013	32.899	0.002	0.002	0.000	0.000	0.000	0.000
335	A	370	ASN	0	-0.054	-0.038	32.720	0.002	0.002	0.000	0.000	0.000	0.000
336	A	371	GLY	0	0.063	0.044	35.133	0.002	0.002	0.000	0.000	0.000	0.000
337	A	372	LEU	0	-0.028	-0.022	35.464	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	373	ILE	0	-0.007	0.001	30.948	0.001	0.001	0.000	0.000	0.000	0.000
339	A	374	ARG	1	0.820	0.913	35.020	-0.019	-0.019	0.000	0.000	0.000	0.000
340	A	375	PHE	0	-0.059	-0.038	29.698	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	376	THR	0	0.034	-0.008	33.959	0.005	0.005	0.000	0.000	0.000	0.000
342	A	377	ASP	-1	-0.763	-0.861	30.536	0.096	0.096	0.000	0.000	0.000	0.000
343	A	378	PRO	0	0.004	0.004	27.363	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	379	ALA	0	0.012	0.007	23.409	-0.011	-0.011	0.000	0.000	0.000	0.000
345	A	380	GLY	0	0.004	0.041	24.635	0.019	0.019	0.000	0.000	0.000	0.000
346	A	381	GLU	-1	-0.896	-0.977	26.065	0.113	0.113	0.000	0.000	0.000	0.000
347	A	382	ARG	1	0.881	0.935	28.457	-0.090	-0.090	0.000	0.000	0.000	0.000
348	A	383	HIS	1	0.837	0.932	27.483	-0.049	-0.049	0.000	0.000	0.000	0.000
349	A	384	ASP	-1	-0.802	-0.876	32.835	0.033	0.033	0.000	0.000	0.000	0.000
350	A	385	ALA	0	0.017	0.020	33.052	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	386	ILE	0	-0.036	-0.003	35.114	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	387	TRP	0	-0.050	-0.036	30.740	0.001	0.001	0.000	0.000	0.000	0.000
353	A	388	TYR	0	0.006	0.009	36.897	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	389	ARG	1	0.818	0.881	34.174	0.038	0.038	0.000	0.000	0.000	0.000
355	A	390	MET	0	0.021	0.015	40.336	0.003	0.003	0.000	0.000	0.000	0.000
356	A	391	GLY	0	-0.034	-0.019	42.158	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	392	ASP	-1	-0.822	-0.902	40.561	-0.021	-0.021	0.000	0.000	0.000	0.000
358	A	393	LYS	1	0.911	0.938	43.059	0.028	0.028	0.000	0.000	0.000	0.000
359	A	394	THR	0	-0.057	-0.013	43.272	0.002	0.002	0.000	0.000	0.000	0.000
360	A	395	TYR	0	-0.006	-0.002	41.340	0.005	0.005	0.000	0.000	0.000	0.000
361	A	396	PRO	0	0.006	0.014	42.550	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	397	LEU	0	-0.010	-0.010	41.060	0.003	0.003	0.000	0.000	0.000	0.000
363	A	398	SER	0	-0.015	-0.012	44.658	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	399	HIS	0	0.035	0.011	41.702	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	400	ASN	0	0.020	0.020	37.581	0.007	0.007	0.000	0.000	0.000	0.000
366	A	401	ARG	1	0.893	0.960	34.983	0.063	0.063	0.000	0.000	0.000	0.000
367	A	402	ILE	0	0.002	0.000	36.940	0.004	0.004	0.000	0.000	0.000	0.000
368	A	403	ARG	1	0.806	0.888	37.656	0.034	0.034	0.000	0.000	0.000	0.000
369	A	404	HIS	0	0.007	0.012	38.850	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	405	ILE	0	-0.006	-0.003	36.642	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	406	TYR	0	0.029	0.022	40.553	0.002	0.002	0.000	0.000	0.000	0.000
372	A	407	GLU	-1	-0.733	-0.840	43.136	0.031	0.031	0.000	0.000	0.000	0.000
373	A	408	ASP	-1	-0.743	-0.850	44.946	0.017	0.017	0.000	0.000	0.000	0.000
374	A	409	LYS	1	0.824	0.891	48.517	-0.017	-0.017	0.000	0.000	0.000	0.000
375	A	410	GLU	-1	-0.840	-0.883	51.314	0.017	0.017	0.000	0.000	0.000	0.000
376	A	411	GLN	0	-0.060	-0.024	47.321	0.000	0.000	0.000	0.000	0.000	0.000
377	A	412	GLN	0	-0.003	0.013	47.706	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	413	LEU	0	-0.024	0.000	41.257	0.000	0.000	0.000	0.000	0.000	0.000
379	A	414	TRP	0	0.006	-0.031	45.184	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	415	ILE	0	-0.024	-0.013	41.353	0.001	0.001	0.000	0.000	0.000	0.000
381	A	416	ALA	0	0.011	0.010	42.687	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	417	THR	0	0.025	-0.007	41.993	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	418	ASP	-1	-0.848	-0.916	41.837	-0.039	-0.039	0.000	0.000	0.000	0.000
384	A	419	GLY	0	0.020	-0.002	44.657	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	420	SER	0	-0.020	0.004	47.149	0.002	0.002	0.000	0.000	0.000	0.000
386	A	421	ILE	0	0.006	0.015	46.876	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	422	ASN	0	-0.051	-0.039	45.827	0.000	0.000	0.000	0.000	0.000	0.000
388	A	423	ARG	1	0.895	0.962	46.957	-0.006	-0.006	0.000	0.000	0.000	0.000
389	A	424	TYR	0	-0.031	-0.030	43.159	0.000	0.000	0.000	0.000	0.000	0.000
390	A	425	ASP	-1	-0.782	-0.866	46.971	0.013	0.013	0.000	0.000	0.000	0.000
391	A	426	TYR	0	-0.009	-0.039	43.087	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	427	ALA	0	-0.052	-0.012	47.524	0.001	0.001	0.000	0.000	0.000	0.000
393	A	428	THR	0	-0.075	-0.080	50.011	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	429	ARG	1	0.900	0.962	43.070	-0.014	-0.014	0.000	0.000	0.000	0.000
395	A	430	GLN	0	0.024	0.007	45.273	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	431	PHE	0	0.014	0.003	41.768	0.002	0.002	0.000	0.000	0.000	0.000
397	A	432	ILE	0	-0.024	-0.001	47.197	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	433	HIS	0	0.002	-0.005	49.279	0.001	0.001	0.000	0.000	0.000	0.000
399	A	434	TYR	0	0.027	0.015	50.945	0.002	0.002	0.000	0.000	0.000	0.000
400	A	435	ASN	0	-0.019	0.009	52.450	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	436	ILE	0	0.011	0.003	53.739	0.002	0.002	0.000	0.000	0.000	0.000
402	A	437	VAL	0	0.000	-0.004	56.094	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	438	ASP	-1	-0.749	-0.859	58.718	-0.009	-0.009	0.000	0.000	0.000	0.000
404	A	439	ASN	0	-0.077	-0.052	60.647	0.000	0.000	0.000	0.000	0.000	0.000
405	A	440	THR	0	-0.084	-0.045	63.310	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	441	GLY	0	0.034	0.019	60.990	0.000	0.000	0.000	0.000	0.000	0.000
407	A	442	THR	0	-0.044	-0.034	56.661	0.000	0.000	0.000	0.000	0.000	0.000
408	A	443	TYR	0	-0.013	-0.015	56.446	0.000	0.000	0.000	0.000	0.000	0.000
409	A	444	ASN	0	0.032	0.017	53.856	0.001	0.001	0.000	0.000	0.000	0.000
410	A	445	THR	0	0.040	0.013	50.671	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	446	ASN	0	0.013	0.012	49.974	0.001	0.001	0.000	0.000	0.000	0.000
412	A	447	TRP	0	-0.034	0.000	46.619	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	448	THR	0	0.000	-0.001	46.139	0.001	0.001	0.000	0.000	0.000	0.000
414	A	449	TYR	0	-0.037	-0.035	43.240	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	450	TYR	0	0.022	0.009	40.501	0.001	0.001	0.000	0.000	0.000	0.000
416	A	451	ILE	0	-0.015	-0.006	44.604	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	452	PHE	0	-0.003	0.002	45.535	0.002	0.002	0.000	0.000	0.000	0.000
418	A	453	GLU	-1	-0.737	-0.858	47.975	0.013	0.013	0.000	0.000	0.000	0.000
419	A	454	ASP	-1	-0.745	-0.842	50.932	0.012	0.012	0.000	0.000	0.000	0.000
420	A	455	THR	0	-0.039	-0.040	53.525	0.001	0.001	0.000	0.000	0.000	0.000
421	A	456	ALA	0	-0.053	-0.031	55.938	0.001	0.001	0.000	0.000	0.000	0.000
422	A	457	GLY	0	0.026	0.036	56.570	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	458	GLN	0	-0.062	-0.044	56.552	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	459	LEU	0	-0.007	-0.009	50.130	0.001	0.001	0.000	0.000	0.000	0.000
425	A	460	TRP	0	-0.018	-0.017	51.148	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	461	ILE	0	0.015	-0.006	49.240	0.000	0.000	0.000	0.000	0.000	0.000
427	A	462	SER	0	0.010	0.002	46.131	0.000	0.000	0.000	0.000	0.000	0.000
428	A	463	THR	0	-0.038	-0.037	48.061	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	464	CYS	0	-0.025	0.011	46.103	0.000	0.000	0.000	0.000	0.000	0.000
430	A	465	LEU	0	0.007	-0.009	48.463	0.000	0.000	0.000	0.000	0.000	0.000
431	A	466	GLY	0	-0.008	-0.001	51.629	0.001	0.001	0.000	0.000	0.000	0.000
432	A	467	GLY	0	0.021	0.018	52.272	0.002	0.002	0.000	0.000	0.000	0.000
433	A	468	ILE	0	-0.017	-0.017	51.109	0.000	0.000	0.000	0.000	0.000	0.000
434	A	469	PHE	0	-0.010	-0.009	52.872	0.000	0.000	0.000	0.000	0.000	0.000
435	A	470	VAL	0	-0.023	-0.012	53.979	0.001	0.001	0.000	0.000	0.000	0.000
436	A	471	VAL	0	-0.007	0.000	55.755	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	472	ASP	-1	-0.764	-0.868	56.968	0.008	0.008	0.000	0.000	0.000	0.000
438	A	473	LYS	1	0.787	0.859	52.533	-0.015	-0.015	0.000	0.000	0.000	0.000
439	A	474	HIS	0	-0.034	-0.039	56.506	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	475	LYS	1	0.781	0.877	58.987	-0.007	-0.007	0.000	0.000	0.000	0.000
441	A	476	LEU	0	0.019	0.022	54.034	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	477	MET	0	-0.068	-0.030	54.174	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	478	GLN	0	-0.007	-0.012	56.952	0.000	0.000	0.000	0.000	0.000	0.000
444	A	479	SER	0	-0.029	0.005	59.275	0.000	0.000	0.000	0.000	0.000	0.000
445	A	480	THR	0	0.001	-0.006	60.145	0.000	0.000	0.000	0.000	0.000	0.000
446	A	481	SER	0	-0.049	-0.023	60.922	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	482	GLY	0	-0.049	0.001	61.014	0.001	0.001	0.000	0.000	0.000	0.000
448	A	483	GLN	0	-0.047	-0.052	57.946	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	484	TYR	0	-0.022	-0.032	58.650	0.000	0.000	0.000	0.000	0.000	0.000
450	A	485	ILE	0	-0.008	-0.011	59.749	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	486	ALA	0	-0.011	-0.007	58.135	0.001	0.001	0.000	0.000	0.000	0.000
452	A	487	GLU	-1	-0.772	-0.866	60.071	0.000	0.000	0.000	0.000	0.000	0.000
453	A	488	GLN	0	-0.018	-0.006	59.276	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	489	ASN	0	0.015	0.014	56.372	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	490	TYR	0	-0.024	-0.005	56.099	0.001	0.001	0.000	0.000	0.000	0.000
456	A	491	SER	0	0.024	-0.002	56.075	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	492	VAL	0	0.009	0.002	56.222	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	493	HIS	0	-0.003	-0.007	58.623	0.001	0.001	0.000	0.000	0.000	0.000
459	A	494	ASN	0	-0.064	-0.038	61.469	0.000	0.000	0.000	0.000	0.000	0.000
460	A	495	GLY	0	0.055	0.038	59.566	0.001	0.001	0.000	0.000	0.000	0.000
461	A	496	LEU	0	0.009	0.005	53.087	0.000	0.000	0.000	0.000	0.000	0.000
462	A	497	SER	0	-0.055	-0.056	52.616	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	498	GLY	0	0.016	-0.003	52.176	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	499	MET	0	-0.014	0.030	52.582	0.002	0.002	0.000	0.000	0.000	0.000
465	A	500	PHE	0	0.008	-0.005	47.904	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	501	ILE	0	-0.028	0.003	46.814	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	502	ASN	0	0.025	0.003	39.697	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	503	GLN	0	0.030	0.048	38.767	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	504	ILE	0	-0.023	-0.008	43.823	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	505	ILE	0	0.003	-0.001	43.047	0.001	0.001	0.000	0.000	0.000	0.000
471	A	506	PRO	0	-0.018	-0.002	47.025	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	507	ASP	-1	-0.697	-0.815	48.560	0.015	0.015	0.000	0.000	0.000	0.000
473	A	508	ASN	0	0.022	0.010	48.429	0.000	0.000	0.000	0.000	0.000	0.000
474	A	509	GLU	-1	-0.887	-0.953	51.605	0.021	0.021	0.000	0.000	0.000	0.000
475	A	510	GLY	0	-0.038	-0.017	53.797	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	511	ASN	0	-0.100	-0.055	54.059	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	512	VAL	0	-0.012	-0.008	50.600	0.002	0.002	0.000	0.000	0.000	0.000
478	A	513	TRP	0	-0.025	-0.012	48.214	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	514	VAL	0	-0.010	-0.018	48.291	0.000	0.000	0.000	0.000	0.000	0.000
480	A	515	LEU	0	0.029	0.034	42.017	0.000	0.000	0.000	0.000	0.000	0.000
481	A	516	LEU	0	-0.040	-0.026	45.678	-0.002	-0.002	0.000	0.000	0.000	0.000
482	A	517	TYR	0	0.005	-0.006	41.485	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	518	ASN	0	-0.052	-0.034	42.096	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	519	ASN	0	0.031	0.025	45.301	0.002	0.002	0.000	0.000	0.000	0.000
485	A	520	LYS	1	0.955	0.992	46.652	0.021	0.021	0.000	0.000	0.000	0.000
486	A	521	GLY	0	0.012	-0.008	47.660	0.002	0.002	0.000	0.000	0.000	0.000
487	A	522	ILE	0	-0.057	-0.014	45.889	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	523	ASP	-1	-0.769	-0.859	49.060	-0.011	-0.011	0.000	0.000	0.000	0.000
489	A	524	LYS	1	0.793	0.887	51.340	-0.009	-0.009	0.000	0.000	0.000	0.000
490	A	525	ILE	0	0.020	0.010	53.765	0.000	0.000	0.000	0.000	0.000	0.000
491	A	526	ASN	0	0.057	0.025	55.858	0.003	0.003	0.000	0.000	0.000	0.000
492	A	527	PRO	0	0.019	-0.001	56.791	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	528	ARG	1	0.840	0.912	58.182	-0.013	-0.013	0.000	0.000	0.000	0.000
494	A	529	THR	0	-0.016	-0.016	62.439	0.000	0.000	0.000	0.000	0.000	0.000
495	A	530	ARG	1	0.839	0.922	60.363	0.002	0.002	0.000	0.000	0.000	0.000
496	A	531	GLU	-1	-0.888	-0.924	60.645	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	532	VAL	0	-0.029	-0.024	56.274	0.000	0.000	0.000	0.000	0.000	0.000
498	A	533	THR	0	0.010	0.021	57.178	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	534	LYS	1	0.821	0.912	51.246	0.015	0.015	0.000	0.000	0.000	0.000
500	A	535	LEU	0	-0.011	-0.008	52.055	0.001	0.001	0.000	0.000	0.000	0.000
501	A	536	PHE	0	0.070	0.022	48.139	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	537	ALA	0	-0.001	-0.002	48.795	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	538	ASP	-1	-0.891	-0.947	50.754	-0.010	-0.010	0.000	0.000	0.000	0.000
504	A	539	GLU	-1	-0.834	-0.887	43.517	-0.007	-0.007	0.000	0.000	0.000	0.000
505	A	540	LEU	0	0.014	0.018	43.184	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	541	THR	0	0.004	-0.020	45.592	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	542	GLY	0	0.011	0.008	44.958	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	543	GLU	-1	-0.950	-0.981	39.876	-0.047	-0.047	0.000	0.000	0.000	0.000
509	A	544	LYS	1	0.853	0.926	39.967	0.015	0.015	0.000	0.000	0.000	0.000
510	A	545	SER	0	-0.083	-0.052	41.974	0.003	0.003	0.000	0.000	0.000	0.000
511	A	546	PRO	0	-0.024	0.003	41.331	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	547	ASN	0	-0.041	-0.044	35.506	0.000	0.000	0.000	0.000	0.000	0.000
513	A	548	TYR	0	-0.032	-0.023	35.422	-0.004	-0.004	0.000	0.000	0.000	0.000
514	A	549	LEU	0	-0.024	-0.014	38.962	0.001	0.001	0.000	0.000	0.000	0.000
515	A	550	LEU	0	-0.043	-0.004	36.635	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	551	CYS	0	0.020	0.012	40.999	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	552	ASP	-1	-0.734	-0.857	39.795	0.043	0.043	0.000	0.000	0.000	0.000
518	A	553	GLU	-1	-0.877	-0.937	38.672	0.067	0.067	0.000	0.000	0.000	0.000
519	A	554	ASP	-1	-0.865	-0.904	42.014	0.056	0.056	0.000	0.000	0.000	0.000
520	A	555	GLY	0	-0.036	-0.021	44.351	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	556	LEU	0	-0.056	-0.026	42.263	-0.004	-0.004	0.000	0.000	0.000	0.000
522	A	557	LEU	0	0.019	-0.002	43.115	0.000	0.000	0.000	0.000	0.000	0.000
523	A	558	TRP	0	-0.034	-0.029	36.881	0.001	0.001	0.000	0.000	0.000	0.000
524	A	559	VAL	0	0.004	-0.004	40.445	-0.003	-0.003	0.000	0.000	0.000	0.000
525	A	560	GLY	0	0.010	0.002	37.122	0.003	0.003	0.000	0.000	0.000	0.000
526	A	561	PHE	0	0.017	0.000	37.271	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	562	HIS	0	0.015	0.001	35.028	-0.008	-0.008	0.000	0.000	0.000	0.000
528	A	563	GLY	0	0.038	0.019	33.213	0.000	0.000	0.000	0.000	0.000	0.000
529	A	564	GLY	0	-0.016	-0.014	34.285	0.005	0.005	0.000	0.000	0.000	0.000
530	A	565	VAL	0	-0.005	0.010	34.696	-0.002	-0.002	0.000	0.000	0.000	0.000
531	A	566	MET	0	-0.037	-0.013	37.368	0.000	0.000	0.000	0.000	0.000	0.000
532	A	567	ARG	1	0.800	0.895	40.184	-0.037	-0.037	0.000	0.000	0.000	0.000
533	A	568	ILE	0	-0.007	-0.004	42.129	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	569	ASN	0	0.047	0.021	45.830	0.002	0.002	0.000	0.000	0.000	0.000
535	A	570	PRO	0	-0.031	-0.012	47.666	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	571	LYS	1	0.793	0.895	50.328	-0.023	-0.023	0.000	0.000	0.000	0.000
537	A	572	ASP	-1	-0.831	-0.907	52.338	0.020	0.020	0.000	0.000	0.000	0.000
538	A	573	GLU	-1	-0.847	-0.921	46.551	0.024	0.024	0.000	0.000	0.000	0.000
539	A	574	SER	0	-0.096	-0.058	49.495	-0.003	-0.003	0.000	0.000	0.000	0.000
540	A	575	GLN	0	0.034	0.017	46.988	0.001	0.001	0.000	0.000	0.000	0.000
541	A	576	GLN	0	0.025	0.008	42.337	0.005	0.005	0.000	0.000	0.000	0.000
542	A	577	SER	0	-0.005	-0.009	40.464	0.001	0.001	0.000	0.000	0.000	0.000
543	A	578	ILE	0	-0.015	0.004	33.758	0.001	0.001	0.000	0.000	0.000	0.000
544	A	579	SER	0	-0.009	-0.026	34.644	-0.006	-0.006	0.000	0.000	0.000	0.000
545	A	580	PHE	0	-0.010	-0.002	29.443	0.007	0.007	0.000	0.000	0.000	0.000
546	A	581	GLY	0	0.007	0.011	29.646	-0.003	-0.003	0.000	0.000	0.000	0.000
547	A	582	SER	0	-0.033	-0.018	27.361	0.001	0.001	0.000	0.000	0.000	0.000
548	A	583	PHE	0	-0.020	-0.008	24.602	-0.018	-0.018	0.000	0.000	0.000	0.000
549	A	584	SER	0	0.012	-0.011	29.273	0.008	0.008	0.000	0.000	0.000	0.000
550	A	585	ASN	0	-0.040	-0.015	28.743	-0.004	-0.004	0.000	0.000	0.000	0.000
551	A	586	ASN	0	0.042	0.034	29.514	0.019	0.019	0.000	0.000	0.000	0.000
552	A	587	GLU	-1	-0.868	-0.928	30.219	-0.098	-0.098	0.000	0.000	0.000	0.000
553	A	588	ILE	0	-0.010	0.026	30.689	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	589	LEU	0	-0.016	0.000	27.370	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	590	SER	0	-0.029	-0.020	30.556	0.007	0.007	0.000	0.000	0.000	0.000
556	A	591	MET	0	0.006	0.010	31.501	0.002	0.002	0.000	0.000	0.000	0.000
557	A	592	THR	0	0.005	0.003	31.557	0.000	0.000	0.000	0.000	0.000	0.000
558	A	593	CYS	0	0.012	0.022	33.386	0.004	0.004	0.000	0.000	0.000	0.000
559	A	594	VAL	0	-0.014	-0.014	29.425	0.001	0.001	0.000	0.000	0.000	0.000
560	A	595	LYS	1	0.881	0.935	30.928	-0.130	-0.130	0.000	0.000	0.000	0.000
561	A	596	ASN	0	0.028	0.014	33.310	-0.004	-0.004	0.000	0.000	0.000	0.000
562	A	597	SER	0	0.000	0.013	31.075	0.000	0.000	0.000	0.000	0.000	0.000
563	A	598	ILE	0	-0.018	-0.005	32.794	-0.004	-0.004	0.000	0.000	0.000	0.000
564	A	599	TRP	0	-0.001	-0.003	24.844	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	600	VAL	0	0.021	-0.008	29.191	-0.008	-0.008	0.000	0.000	0.000	0.000
566	A	601	SER	0	-0.041	-0.029	26.898	-0.004	-0.004	0.000	0.000	0.000	0.000
567	A	602	THR	0	-0.001	-0.026	26.775	0.002	0.002	0.000	0.000	0.000	0.000
568	A	603	THR	0	-0.043	-0.047	26.097	-0.014	-0.014	0.000	0.000	0.000	0.000
569	A	604	ASN	0	-0.020	-0.024	24.322	-0.010	-0.010	0.000	0.000	0.000	0.000
570	A	605	GLY	0	0.046	-0.004	22.679	-0.018	-0.018	0.000	0.000	0.000	0.000
571	A	606	LEU	0	-0.041	-0.015	23.090	0.005	0.005	0.000	0.000	0.000	0.000
572	A	607	TRP	0	0.027	0.005	24.170	0.022	0.022	0.000	0.000	0.000	0.000
573	A	608	ILE	0	-0.009	-0.005	24.716	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	609	ILE	0	0.000	0.001	28.124	0.001	0.001	0.000	0.000	0.000	0.000
575	A	610	ASP	-1	-0.758	-0.835	31.380	0.080	0.080	0.000	0.000	0.000	0.000
576	A	611	ARG	1	0.707	0.803	33.572	-0.067	-0.067	0.000	0.000	0.000	0.000
577	A	612	LYS	1	0.916	0.950	36.974	-0.083	-0.083	0.000	0.000	0.000	0.000
578	A	613	THR	0	-0.057	-0.071	35.239	-0.006	-0.006	0.000	0.000	0.000	0.000
579	A	614	MET	0	-0.044	-0.005	35.442	-0.005	-0.005	0.000	0.000	0.000	0.000
580	A	615	ASP	-1	-0.821	-0.886	30.205	0.087	0.087	0.000	0.000	0.000	0.000
581	A	616	ALA	0	-0.002	-0.005	30.078	0.002	0.002	0.000	0.000	0.000	0.000
582	A	617	ARG	1	0.840	0.908	24.752	-0.132	-0.132	0.000	0.000	0.000	0.000
583	A	618	GLN	0	0.023	0.015	22.225	-0.019	-0.019	0.000	0.000	0.000	0.000
584	A	619	GLN	0	0.004	-0.001	20.363	0.017	0.017	0.000	0.000	0.000	0.000
585	A	620	ASN	0	0.017	0.003	15.492	-0.093	-0.093	0.000	0.000	0.000	0.000
586	A	621	MET	0	-0.011	0.060	16.774	0.038	0.038	0.000	0.000	0.000	0.000
587	A	622	THR	0	0.018	-0.012	14.118	-0.051	-0.051	0.000	0.000	0.000	0.000
588	A	623	ASN	0	0.029	-0.003	14.752	0.010	0.010	0.000	0.000	0.000	0.000
589	A	624	LYS	1	0.825	0.937	17.010	0.182	0.182	0.000	0.000	0.000	0.000
590	A	625	ARG	1	0.960	0.989	19.448	0.197	0.197	0.000	0.000	0.000	0.000
591	A	626	PHE	0	-0.010	-0.003	20.173	-0.007	-0.007	0.000	0.000	0.000	0.000
592	A	627	THR	0	0.008	-0.002	25.630	0.003	0.003	0.000	0.000	0.000	0.000
593	A	628	SER	0	-0.025	-0.026	28.536	0.009	0.009	0.000	0.000	0.000	0.000
594	A	629	LEU	0	0.006	0.003	27.010	0.000	0.000	0.000	0.000	0.000	0.000
595	A	630	LEU	0	-0.023	0.003	29.789	-0.001	-0.001	0.000	0.000	0.000	0.000
596	A	631	PHE	0	0.050	0.027	30.406	0.009	0.009	0.000	0.000	0.000	0.000
597	A	632	ASP	-1	-0.739	-0.845	31.484	0.068	0.068	0.000	0.000	0.000	0.000
598	A	633	PRO	0	-0.018	-0.023	32.616	0.010	0.010	0.000	0.000	0.000	0.000
599	A	634	LYS	1	0.842	0.913	34.915	-0.064	-0.064	0.000	0.000	0.000	0.000
600	A	635	GLU	-1	-0.785	-0.857	30.255	0.108	0.108	0.000	0.000	0.000	0.000
601	A	636	ASP	-1	-0.804	-0.873	29.509	0.162	0.162	0.000	0.000	0.000	0.000
602	A	637	CYS	0	-0.061	-0.022	26.432	0.017	0.017	0.000	0.000	0.000	0.000
603	A	638	VAL	0	0.031	0.019	26.701	-0.015	-0.015	0.000	0.000	0.000	0.000
604	A	639	TYR	0	0.014	0.003	25.820	0.009	0.009	0.000	0.000	0.000	0.000
605	A	640	LEU	0	-0.018	-0.007	22.829	-0.008	-0.008	0.000	0.000	0.000	0.000
606	A	641	GLY	0	0.016	0.007	24.585	-0.008	-0.008	0.000	0.000	0.000	0.000
607	A	642	GLY	0	0.042	0.002	25.093	-0.004	-0.004	0.000	0.000	0.000	0.000
608	A	643	ALA	0	-0.020	-0.010	23.090	0.008	0.008	0.000	0.000	0.000	0.000
609	A	644	ASP	-1	-0.852	-0.928	23.247	-0.137	-0.137	0.000	0.000	0.000	0.000
610	A	645	GLY	0	0.015	-0.001	23.191	0.002	0.002	0.000	0.000	0.000	0.000
611	A	646	PHE	0	-0.036	-0.013	23.601	-0.005	-0.005	0.000	0.000	0.000	0.000
612	A	647	GLY	0	0.027	0.016	21.332	-0.002	-0.002	0.000	0.000	0.000	0.000
613	A	648	ILE	0	-0.028	-0.010	21.304	-0.004	-0.004	0.000	0.000	0.000	0.000
614	A	649	SER	0	0.051	0.019	21.199	0.018	0.018	0.000	0.000	0.000	0.000
615	A	650	HIS	0	0.008	-0.014	22.667	-0.001	-0.001	0.000	0.000	0.000	0.000
616	A	651	SER	0	-0.059	-0.055	24.991	-0.005	-0.005	0.000	0.000	0.000	0.000
617	A	652	ASN	0	-0.046	-0.020	24.062	-0.032	-0.032	0.000	0.000	0.000	0.000
618	A	653	LEU	0	-0.014	-0.001	19.408	0.019	0.019	0.000	0.000	0.000	0.000
619	A	654	GLU	-1	-0.923	-0.940	19.219	0.332	0.332	0.000	0.000	0.000	0.000
620	A	655	ALA	0	0.022	-0.016	16.345	0.006	0.006	0.000	0.000	0.000	0.000
621	A	656	THR	0	-0.044	-0.027	14.700	-0.088	-0.088	0.000	0.000	0.000	0.000
622	A	657	TYR	0	-0.007	0.000	17.802	0.005	0.005	0.000	0.000	0.000	0.000
623	A	658	GLN	0	0.034	0.010	15.261	-0.033	-0.033	0.000	0.000	0.000	0.000
624	A	659	PRO	0	-0.010	0.013	17.823	-0.035	-0.035	0.000	0.000	0.000	0.000
625	A	660	GLU	-1	-0.801	-0.901	20.789	0.247	0.247	0.000	0.000	0.000	0.000
626	A	661	ARG	1	0.759	0.855	15.315	-0.435	-0.435	0.000	0.000	0.000	0.000
627	A	662	PRO	0	-0.015	0.006	22.498	-0.004	-0.004	0.000	0.000	0.000	0.000
628	A	663	ILE	0	0.005	-0.004	23.879	0.016	0.016	0.000	0.000	0.000	0.000
629	A	664	LEU	0	0.007	0.010	22.369	-0.024	-0.024	0.000	0.000	0.000	0.000
630	A	665	LEU	0	-0.017	-0.015	25.831	0.009	0.009	0.000	0.000	0.000	0.000
631	A	666	THR	0	-0.050	-0.056	22.776	-0.011	-0.011	0.000	0.000	0.000	0.000
632	A	667	ALA	0	0.008	0.014	25.835	-0.003	-0.003	0.000	0.000	0.000	0.000
633	A	668	LEU	0	0.001	-0.001	28.570	-0.001	-0.001	0.000	0.000	0.000	0.000
634	A	669	TYR	0	-0.072	-0.059	28.253	-0.006	-0.006	0.000	0.000	0.000	0.000
635	A	670	ILE	0	0.022	0.009	34.697	-0.002	-0.002	0.000	0.000	0.000	0.000
636	A	671	ASN	0	-0.027	-0.033	38.513	0.000	0.000	0.000	0.000	0.000	0.000
637	A	672	ASN	0	-0.032	-0.021	35.520	0.003	0.003	0.000	0.000	0.000	0.000
638	A	673	GLN	0	0.001	0.016	35.431	0.004	0.004	0.000	0.000	0.000	0.000
639	A	674	LEU	0	0.017	0.013	28.424	-0.001	-0.001	0.000	0.000	0.000	0.000
640	A	675	VAL	0	-0.060	-0.026	33.168	-0.007	-0.007	0.000	0.000	0.000	0.000
641	A	676	SER	0	-0.012	-0.031	31.455	0.005	0.005	0.000	0.000	0.000	0.000
642	A	677	PRO	0	0.056	0.039	32.727	-0.004	-0.004	0.000	0.000	0.000	0.000
643	A	678	ARG	1	0.840	0.946	29.969	-0.108	-0.108	0.000	0.000	0.000	0.000
644	A	679	THR	0	-0.086	-0.051	33.590	-0.003	-0.003	0.000	0.000	0.000	0.000
645	A	680	ARG	1	0.813	0.890	36.279	-0.084	-0.084	0.000	0.000	0.000	0.000
646	A	681	ASP	-1	-0.871	-0.933	38.419	0.061	0.061	0.000	0.000	0.000	0.000
647	A	682	ASP	-1	-0.779	-0.870	41.169	0.073	0.073	0.000	0.000	0.000	0.000
648	A	683	VAL	0	-0.024	-0.017	35.811	0.002	0.002	0.000	0.000	0.000	0.000
649	A	684	PRO	0	-0.001	0.019	35.887	0.000	0.000	0.000	0.000	0.000	0.000
650	A	685	ASN	0	0.020	-0.017	28.306	0.013	0.013	0.000	0.000	0.000	0.000
651	A	686	ILE	0	-0.004	0.003	29.553	-0.002	-0.002	0.000	0.000	0.000	0.000
652	A	687	ARG	1	0.812	0.901	22.189	-0.173	-0.173	0.000	0.000	0.000	0.000
653	A	688	TYR	0	-0.115	-0.077	25.901	0.003	0.003	0.000	0.000	0.000	0.000
654	A	689	THR	0	-0.023	-0.016	31.265	-0.012	-0.012	0.000	0.000	0.000	0.000
655	A	690	ASN	0	0.035	0.017	34.279	0.003	0.003	0.000	0.000	0.000	0.000
656	A	691	SER	0	-0.030	-0.022	36.021	0.001	0.001	0.000	0.000	0.000	0.000
657	A	692	ILE	0	0.018	0.026	37.198	-0.002	-0.002	0.000	0.000	0.000	0.000
658	A	693	LYS	1	0.834	0.923	40.234	-0.058	-0.058	0.000	0.000	0.000	0.000
659	A	694	LEU	0	0.021	0.011	39.599	0.001	0.001	0.000	0.000	0.000	0.000
660	A	695	LYS	1	0.854	0.918	43.889	-0.063	-0.063	0.000	0.000	0.000	0.000
661	A	696	TYR	0	-0.056	-0.049	46.370	0.002	0.002	0.000	0.000	0.000	0.000
662	A	697	ASP	-1	-0.848	-0.904	47.142	0.067	0.067	0.000	0.000	0.000	0.000
663	A	698	GLN	0	-0.033	-0.019	42.364	0.004	0.004	0.000	0.000	0.000	0.000
664	A	699	ASN	0	-0.013	-0.013	42.586	0.005	0.005	0.000	0.000	0.000	0.000
665	A	700	ASN	0	-0.004	0.004	41.654	0.002	0.002	0.000	0.000	0.000	0.000
666	A	701	LEU	0	0.005	0.019	37.674	0.000	0.000	0.000	0.000	0.000	0.000
667	A	702	SER	0	-0.043	-0.026	33.413	0.004	0.004	0.000	0.000	0.000	0.000
668	A	703	PHE	0	0.035	0.013	31.701	-0.006	-0.006	0.000	0.000	0.000	0.000
669	A	704	GLU	-1	-0.760	-0.830	26.209	0.211	0.211	0.000	0.000	0.000	0.000
670	A	705	LEU	0	0.025	0.025	25.287	-0.011	-0.011	0.000	0.000	0.000	0.000
671	A	706	SER	0	0.008	-0.021	19.819	0.025	0.025	0.000	0.000	0.000	0.000
672	A	707	ASP	-1	-0.769	-0.862	20.461	0.353	0.353	0.000	0.000	0.000	0.000
673	A	708	LEU	0	-0.008	0.000	17.399	0.007	0.007	0.000	0.000	0.000	0.000
674	A	709	PRO	0	-0.030	0.001	16.385	0.032	0.032	0.000	0.000	0.000	0.000
675	A	710	TYR	0	-0.021	-0.058	11.431	0.048	0.048	0.000	0.000	0.000	0.000
676	A	711	SER	0	0.022	-0.013	10.585	0.179	0.179	0.000	0.000	0.000	0.000
677	A	712	LEU	0	-0.075	-0.022	11.662	0.012	0.012	0.000	0.000	0.000	0.000
678	A	713	ASP	-1	-0.860	-0.920	10.806	1.488	1.488	0.000	0.000	0.000	0.000
679	A	714	GLU	-1	-0.863	-0.912	13.493	0.401	0.401	0.000	0.000	0.000	0.000
680	A	715	LYS	1	0.872	0.963	16.093	-0.570	-0.570	0.000	0.000	0.000	0.000
681	A	716	ASN	0	0.002	-0.017	19.785	-0.033	-0.033	0.000	0.000	0.000	0.000
682	A	717	LYS	1	0.785	0.872	22.363	-0.380	-0.380	0.000	0.000	0.000	0.000
683	A	718	PHE	0	0.032	0.015	23.290	-0.012	-0.012	0.000	0.000	0.000	0.000
684	A	719	VAL	0	0.000	0.011	28.800	-0.004	-0.004	0.000	0.000	0.000	0.000
685	A	720	TYR	0	0.013	-0.011	32.440	0.003	0.003	0.000	0.000	0.000	0.000
686	A	721	ARG	1	0.756	0.851	34.608	-0.107	-0.107	0.000	0.000	0.000	0.000
687	A	722	LEU	0	0.012	0.016	38.124	0.000	0.000	0.000	0.000	0.000	0.000
688	A	723	GLU	-1	-0.806	-0.882	40.365	0.090	0.090	0.000	0.000	0.000	0.000
689	A	724	GLY	0	0.034	0.002	42.975	-0.002	-0.002	0.000	0.000	0.000	0.000
690	A	725	MET	0	-0.050	-0.020	43.714	-0.002	-0.002	0.000	0.000	0.000	0.000
691	A	726	ASP	-1	-0.754	-0.845	40.438	0.114	0.114	0.000	0.000	0.000	0.000
692	A	727	LYS	1	0.868	0.917	43.609	-0.091	-0.091	0.000	0.000	0.000	0.000
693	A	728	GLU	-1	-0.945	-0.956	41.384	0.107	0.107	0.000	0.000	0.000	0.000
694	A	729	TRP	0	0.007	0.007	35.289	0.001	0.001	0.000	0.000	0.000	0.000
695	A	730	ASN	0	-0.030	-0.007	36.170	0.000	0.000	0.000	0.000	0.000	0.000
696	A	731	PHE	0	0.025	-0.002	32.513	0.005	0.005	0.000	0.000	0.000	0.000
697	A	732	LEU	0	-0.032	0.000	28.600	-0.005	-0.005	0.000	0.000	0.000	0.000
698	A	733	LYS	1	0.933	0.959	26.945	-0.209	-0.209	0.000	0.000	0.000	0.000
699	A	734	SER	0	0.085	0.029	22.282	-0.017	-0.017	0.000	0.000	0.000	0.000
700	A	735	ASN	0	-0.039	-0.012	22.295	0.014	0.014	0.000	0.000	0.000	0.000
701	A	736	ILE	0	-0.051	-0.024	23.254	-0.008	-0.008	0.000	0.000	0.000	0.000
702	A	737	ASN	0	0.041	0.017	23.796	-0.008	-0.008	0.000	0.000	0.000	0.000
703	A	738	ARG	1	0.834	0.896	26.009	-0.196	-0.196	0.000	0.000	0.000	0.000
704	A	739	ILE	0	0.005	0.009	29.153	-0.003	-0.003	0.000	0.000	0.000	0.000
705	A	740	THR	0	-0.045	-0.039	32.644	-0.005	-0.005	0.000	0.000	0.000	0.000
706	A	741	TYR	0	0.013	-0.020	35.913	0.000	0.000	0.000	0.000	0.000	0.000
707	A	742	SER	0	-0.034	-0.034	39.635	-0.001	-0.001	0.000	0.000	0.000	0.000
708	A	743	ASN	0	-0.023	-0.017	42.755	-0.002	-0.002	0.000	0.000	0.000	0.000
709	A	744	LEU	0	0.018	0.030	41.537	-0.002	-0.002	0.000	0.000	0.000	0.000
710	A	745	SER	0	0.025	0.017	46.052	-0.004	-0.004	0.000	0.000	0.000	0.000
711	A	746	TYR	0	0.013	0.008	48.198	0.001	0.001	0.000	0.000	0.000	0.000
712	A	747	GLY	0	-0.015	-0.011	48.983	-0.001	-0.001	0.000	0.000	0.000	0.000
713	A	748	ASN	0	-0.072	-0.047	46.202	0.001	0.001	0.000	0.000	0.000	0.000
714	A	749	TYR	0	-0.008	-0.012	42.627	-0.001	-0.001	0.000	0.000	0.000	0.000
715	A	750	GLN	0	-0.009	-0.008	39.892	0.001	0.001	0.000	0.000	0.000	0.000
716	A	751	LEU	0	-0.018	0.013	33.948	0.001	0.001	0.000	0.000	0.000	0.000
717	A	752	ILE	0	-0.008	0.002	35.666	0.002	0.002	0.000	0.000	0.000	0.000
718	A	753	ILE	0	0.025	-0.001	29.553	0.003	0.003	0.000	0.000	0.000	0.000
719	A	754	SER	0	-0.014	-0.027	30.796	0.000	0.000	0.000	0.000	0.000	0.000
720	A	755	LYS	1	0.805	0.889	24.061	-0.221	-0.221	0.000	0.000	0.000	0.000
721	A	756	LEU	0	-0.038	-0.015	27.935	-0.016	-0.016	0.000	0.000	0.000	0.000
722	A	757	GLU	-1	-0.732	-0.839	27.574	0.207	0.207	0.000	0.000	0.000	0.000
723	A	758	ARG	1	0.910	0.944	23.076	-0.272	-0.272	0.000	0.000	0.000	0.000
724	A	759	ASP	-1	-0.866	-0.937	28.214	0.167	0.167	0.000	0.000	0.000	0.000
725	A	760	GLY	0	-0.041	-0.012	30.958	-0.006	-0.006	0.000	0.000	0.000	0.000
726	A	761	GLN	0	-0.010	-0.001	32.214	-0.005	-0.005	0.000	0.000	0.000	0.000
727	A	762	PRO	0	-0.022	-0.018	32.307	0.012	0.012	0.000	0.000	0.000	0.000
728	A	763	SER	0	-0.043	-0.021	30.250	-0.013	-0.013	0.000	0.000	0.000	0.000
729	A	764	ASN	0	-0.034	-0.020	32.406	-0.007	-0.007	0.000	0.000	0.000	0.000
730	A	765	ARG	1	0.774	0.841	30.263	-0.121	-0.121	0.000	0.000	0.000	0.000
731	A	766	PRO	0	0.010	0.017	31.047	0.009	0.009	0.000	0.000	0.000	0.000
732	A	767	HIS	0	-0.005	-0.002	29.287	-0.014	-0.014	0.000	0.000	0.000	0.000
733	A	768	ILE	0	-0.029	-0.029	31.935	-0.001	-0.001	0.000	0.000	0.000	0.000
734	A	769	LEU	0	0.013	0.029	34.259	-0.004	-0.004	0.000	0.000	0.000	0.000
735	A	770	ASN	0	-0.046	-0.037	36.375	-0.003	-0.003	0.000	0.000	0.000	0.000
736	A	771	ILE	0	0.034	0.009	37.697	0.000	0.000	0.000	0.000	0.000	0.000
737	A	772	ARG	1	0.918	0.962	41.510	-0.061	-0.061	0.000	0.000	0.000	0.000
738	A	773	ILE	0	0.032	0.041	43.025	0.000	0.000	0.000	0.000	0.000	0.000
739	A	774	LEU	0	-0.027	-0.017	46.375	-0.003	-0.003	0.000	0.000	0.000	0.000
740	A	775	PRO	0	0.013	0.008	49.400	0.001	0.001	0.000	0.000	0.000	0.000
741	A	776	PRO	0	0.052	0.010	52.776	-0.001	-0.001	0.000	0.000	0.000	0.000
742	A	777	TRP	0	-0.006	-0.001	54.153	-0.001	-0.001	0.000	0.000	0.000	0.000
743	A	778	LEU	0	-0.062	-0.045	52.928	-0.002	-0.002	0.000	0.000	0.000	0.000
744	A	779	GLU	-1	-0.738	-0.859	49.547	0.059	0.059	0.000	0.000	0.000	0.000
745	A	780	HIS	0	0.000	-0.008	49.991	0.002	0.002	0.000	0.000	0.000	0.000
746	A	781	HIS	0	-0.040	-0.014	49.360	0.001	0.001	0.000	0.000	0.000	0.000
747	A	782	HIS	0	-0.024	-0.026	45.360	0.000	0.000	0.000	0.000	0.000	0.000
748	A	783	HIS	0	0.001	0.000	39.432	-0.002	-0.002	0.000	0.000	0.000	0.000
749	A	784	HIS	0	0.038	0.031	43.025	0.001	0.001	0.000	0.000	0.000	0.000
750	A	785	HIS	0	-0.026	0.007	38.652	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:TYR)