FMO DATABASE

FMODB ID: 661KZ

Calculation Name: 3V9F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V9F

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A3A5

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	745
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17812573.376889
FMO2-HF: Nuclear repulsion	17518287.721145
FMO2-HF: Total energy	-294285.655744
FMO2-MP2: Total energy	-295153.933033

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:21:PRO)

Summations of interaction energy for fragment #1(A:21:PRO)

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.
-5.993	-2.08	0.054	-1.802	-2.164	-0.003

Interaction energy analysis for fragmet #1(A:21:PRO)

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 : -0.005

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	23	LEU	0	-0.007	-0.002	3.531	-1.520	0.601	-0.007	-1.249	-0.865	0.000
4	A	24	ILE	0	-0.036	-0.013	5.800	0.044	0.044	0.000	0.000	0.000	0.000
5	A	25	GLN	0	0.002	0.006	8.778	0.124	0.124	0.000	0.000	0.000	0.000
6	A	26	ARG	1	0.822	0.887	10.433	0.207	0.207	0.000	0.000	0.000	0.000
7	A	27	LEU	0	-0.034	-0.012	15.035	0.031	0.031	0.000	0.000	0.000	0.000
8	A	28	GLY	0	0.071	0.028	18.806	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	29	ILE	0	0.036	0.027	21.904	0.003	0.003	0.000	0.000	0.000	0.000
10	A	30	GLU	-1	-0.890	-0.939	22.222	-0.057	-0.057	0.000	0.000	0.000	0.000
11	A	31	GLN	0	0.039	0.019	20.710	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	32	GLY	0	-0.009	-0.024	24.258	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	33	LEU	0	-0.071	-0.013	22.255	0.001	0.001	0.000	0.000	0.000	0.000
14	A	34	SER	0	-0.014	-0.022	26.020	0.002	0.002	0.000	0.000	0.000	0.000
15	A	35	ASN	0	0.024	0.010	27.077	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	36	ASN	0	0.011	-0.002	22.321	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	37	TYR	0	-0.017	0.009	22.166	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	38	VAL	0	-0.014	-0.011	20.830	0.008	0.008	0.000	0.000	0.000	0.000
19	A	39	LEU	0	-0.032	-0.019	21.650	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	40	SER	0	-0.022	-0.010	22.498	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	41	ILE	0	0.004	0.003	18.313	0.006	0.006	0.000	0.000	0.000	0.000
22	A	42	THR	0	-0.043	-0.013	22.300	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	43	GLN	0	0.033	0.015	23.070	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	44	ASP	-1	-0.710	-0.830	25.006	-0.103	-0.103	0.000	0.000	0.000	0.000
25	A	45	LYS	1	0.808	0.885	28.338	0.096	0.096	0.000	0.000	0.000	0.000
26	A	46	GLN	0	-0.030	-0.005	30.694	0.002	0.002	0.000	0.000	0.000	0.000
27	A	47	GLY	0	0.026	0.035	26.845	0.004	0.004	0.000	0.000	0.000	0.000
28	A	48	PHE	0	-0.048	-0.021	25.479	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	49	LEU	0	-0.007	0.006	20.685	0.000	0.000	0.000	0.000	0.000	0.000
30	A	50	TRP	0	-0.028	-0.040	24.335	0.017	0.017	0.000	0.000	0.000	0.000
31	A	51	PHE	0	-0.001	-0.018	19.798	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	52	ALA	0	0.020	0.021	24.917	0.015	0.015	0.000	0.000	0.000	0.000
33	A	53	THR	0	0.009	-0.019	24.973	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	54	GLU	-1	-0.771	-0.890	26.788	-0.117	-0.117	0.000	0.000	0.000	0.000
35	A	55	GLU	-1	-0.947	-0.971	29.097	-0.062	-0.062	0.000	0.000	0.000	0.000
36	A	56	GLY	0	0.077	0.056	30.718	0.002	0.002	0.000	0.000	0.000	0.000
37	A	57	LEU	0	-0.043	0.000	28.947	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	58	ASN	0	-0.005	-0.021	26.509	0.012	0.012	0.000	0.000	0.000	0.000
39	A	59	LYS	1	0.852	0.939	27.551	0.083	0.083	0.000	0.000	0.000	0.000
40	A	60	PHE	0	-0.031	-0.012	21.914	0.006	0.006	0.000	0.000	0.000	0.000
41	A	61	ASP	-1	-0.787	-0.901	25.976	-0.074	-0.074	0.000	0.000	0.000	0.000
42	A	62	GLY	0	0.019	0.003	24.145	0.004	0.004	0.000	0.000	0.000	0.000
43	A	63	THR	0	-0.038	-0.039	23.321	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	64	ARG	1	0.822	0.918	24.736	0.058	0.058	0.000	0.000	0.000	0.000
45	A	65	PHE	0	-0.016	-0.007	21.483	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	66	ILE	0	-0.030	-0.007	27.345	0.009	0.009	0.000	0.000	0.000	0.000
47	A	67	THR	0	-0.003	-0.002	29.756	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	68	TYR	0	-0.013	-0.011	31.875	0.005	0.005	0.000	0.000	0.000	0.000
49	A	69	TYR	0	0.035	0.006	32.335	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	70	LYS	1	0.877	0.953	36.339	0.055	0.055	0.000	0.000	0.000	0.000
51	A	71	GLU	-1	-0.828	-0.892	39.484	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	72	GLU	-1	-0.897	-0.961	42.828	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	73	GLN	0	-0.035	-0.013	45.412	0.000	0.000	0.000	0.000	0.000	0.000
54	A	74	SER	0	-0.034	-0.029	45.744	0.002	0.002	0.000	0.000	0.000	0.000
55	A	75	SER	0	0.001	0.003	47.301	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	76	SER	0	-0.121	-0.078	48.358	0.003	0.003	0.000	0.000	0.000	0.000
57	A	77	VAL	0	-0.003	0.022	43.028	0.000	0.000	0.000	0.000	0.000	0.000
58	A	78	GLN	0	-0.026	-0.022	41.735	0.002	0.002	0.000	0.000	0.000	0.000
59	A	79	SER	0	-0.004	-0.023	38.195	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	80	ILE	0	0.002	0.018	34.081	0.000	0.000	0.000	0.000	0.000	0.000
61	A	81	THR	0	-0.017	-0.039	37.725	0.003	0.003	0.000	0.000	0.000	0.000
62	A	82	GLY	0	-0.033	-0.029	37.843	0.004	0.004	0.000	0.000	0.000	0.000
63	A	83	ASN	0	-0.006	-0.009	34.282	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-0.794	-0.855	32.019	-0.081	-0.081	0.000	0.000	0.000	0.000
65	A	85	LEU	0	-0.070	-0.031	29.629	0.002	0.002	0.000	0.000	0.000	0.000
66	A	86	ASN	0	-0.034	-0.025	28.435	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	87	GLU	-1	-0.838	-0.932	26.138	-0.170	-0.170	0.000	0.000	0.000	0.000
68	A	88	VAL	0	-0.020	-0.006	25.847	0.013	0.013	0.000	0.000	0.000	0.000
69	A	89	TYR	0	0.044	0.021	27.065	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	90	THR	0	-0.012	-0.028	27.532	0.009	0.009	0.000	0.000	0.000	0.000
71	A	91	ASP	-1	-0.789	-0.855	29.830	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	92	PRO	0	0.022	0.000	31.741	0.000	0.000	0.000	0.000	0.000	0.000
73	A	93	VAL	0	-0.040	-0.008	32.831	0.001	0.001	0.000	0.000	0.000	0.000
74	A	94	GLN	0	0.014	-0.005	36.097	0.004	0.004	0.000	0.000	0.000	0.000
75	A	95	PRO	0	0.014	0.009	35.057	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	96	VAL	0	-0.005	-0.009	34.898	0.002	0.002	0.000	0.000	0.000	0.000
77	A	97	ILE	0	-0.032	0.004	29.158	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	98	TRP	0	-0.018	-0.032	32.425	0.007	0.007	0.000	0.000	0.000	0.000
79	A	99	ILE	0	0.005	-0.006	31.524	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	100	ALA	0	0.023	0.019	31.037	0.007	0.007	0.000	0.000	0.000	0.000
81	A	101	THR	0	0.012	-0.013	32.025	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	102	GLN	0	0.018	0.003	31.031	0.007	0.007	0.000	0.000	0.000	0.000
83	A	103	ARG	1	0.778	0.839	34.274	0.080	0.080	0.000	0.000	0.000	0.000
84	A	104	ALA	0	0.021	0.036	37.960	0.005	0.005	0.000	0.000	0.000	0.000
85	A	105	GLY	0	0.018	0.028	38.742	0.004	0.004	0.000	0.000	0.000	0.000
86	A	106	LEU	0	0.026	0.051	35.629	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	107	ASN	0	-0.040	-0.041	36.403	0.005	0.005	0.000	0.000	0.000	0.000
88	A	108	ALA	0	0.027	0.010	35.987	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	109	TYR	0	0.030	0.025	34.053	0.007	0.007	0.000	0.000	0.000	0.000
90	A	110	ASN	0	0.035	0.018	35.559	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	111	TYR	0	0.053	0.008	32.299	0.003	0.003	0.000	0.000	0.000	0.000
92	A	112	GLU	-1	-0.880	-0.921	35.989	-0.067	-0.067	0.000	0.000	0.000	0.000
93	A	113	THR	0	-0.041	-0.035	38.503	0.002	0.002	0.000	0.000	0.000	0.000
94	A	114	GLN	0	-0.055	-0.017	37.581	0.003	0.003	0.000	0.000	0.000	0.000
95	A	115	SER	0	-0.006	0.007	39.592	0.003	0.003	0.000	0.000	0.000	0.000
96	A	116	PHE	0	0.009	0.010	35.574	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	117	SER	0	-0.043	-0.011	40.060	0.003	0.003	0.000	0.000	0.000	0.000
98	A	118	VAL	0	0.015	-0.007	40.241	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	119	TYR	0	0.018	0.008	40.213	0.003	0.003	0.000	0.000	0.000	0.000
100	A	120	GLN	0	-0.034	-0.031	41.552	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	121	TYR	0	0.008	0.006	43.960	0.001	0.001	0.000	0.000	0.000	0.000
102	A	122	ASN	0	-0.008	-0.029	46.309	0.002	0.002	0.000	0.000	0.000	0.000
103	A	123	PRO	0	-0.050	-0.029	49.999	0.000	0.000	0.000	0.000	0.000	0.000
104	A	124	GLU	-1	-0.920	-0.954	52.742	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	125	ASP	-1	-0.862	-0.880	51.164	-0.046	-0.046	0.000	0.000	0.000	0.000
106	A	126	PRO	0	-0.019	0.000	50.651	0.001	0.001	0.000	0.000	0.000	0.000
107	A	127	GLN	0	-0.003	-0.023	49.384	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	128	SER	0	0.034	0.020	47.092	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	129	LEU	0	-0.007	0.002	39.792	0.000	0.000	0.000	0.000	0.000	0.000
110	A	130	ILE	0	-0.009	-0.019	42.389	0.002	0.002	0.000	0.000	0.000	0.000
111	A	131	THR	0	-0.060	-0.061	40.278	0.004	0.004	0.000	0.000	0.000	0.000
112	A	132	ASN	0	-0.017	-0.020	40.243	0.000	0.000	0.000	0.000	0.000	0.000
113	A	133	ASP	-1	-0.806	-0.873	36.931	-0.079	-0.079	0.000	0.000	0.000	0.000
114	A	134	VAL	0	0.009	0.008	33.835	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	135	THR	0	-0.044	-0.041	31.224	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	136	HIS	0	-0.035	-0.033	27.518	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	137	ILE	0	-0.026	-0.008	29.977	0.011	0.011	0.000	0.000	0.000	0.000
118	A	138	THR	0	0.012	0.013	28.871	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	139	SER	0	-0.006	-0.020	31.545	0.009	0.009	0.000	0.000	0.000	0.000
120	A	140	SER	0	-0.045	-0.014	33.947	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	141	VAL	0	0.027	0.023	35.039	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	142	GLN	0	-0.022	-0.012	35.907	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	143	ALA	0	0.033	0.009	34.518	0.001	0.001	0.000	0.000	0.000	0.000
124	A	144	GLY	0	0.012	0.011	36.063	0.004	0.004	0.000	0.000	0.000	0.000
125	A	145	LYS	1	0.812	0.906	37.779	0.066	0.066	0.000	0.000	0.000	0.000
126	A	146	GLY	0	0.029	-0.007	39.181	0.004	0.004	0.000	0.000	0.000	0.000
127	A	147	LEU	0	-0.058	-0.007	34.956	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	148	TRP	0	-0.032	-0.018	34.403	0.008	0.008	0.000	0.000	0.000	0.000
129	A	149	VAL	0	-0.014	-0.011	34.521	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	150	CYS	0	-0.022	0.007	32.947	0.004	0.004	0.000	0.000	0.000	0.000
131	A	151	THR	0	-0.002	-0.010	35.050	0.002	0.002	0.000	0.000	0.000	0.000
132	A	152	TYR	0	0.057	0.037	32.932	0.000	0.000	0.000	0.000	0.000	0.000
133	A	153	TYR	0	-0.023	-0.018	36.179	0.001	0.001	0.000	0.000	0.000	0.000
134	A	154	ARG	1	0.876	0.935	39.935	0.062	0.062	0.000	0.000	0.000	0.000
135	A	155	GLY	0	0.039	0.027	39.698	0.003	0.003	0.000	0.000	0.000	0.000
136	A	156	ILE	0	-0.020	0.007	35.600	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	157	GLU	-1	-0.744	-0.854	38.646	-0.062	-0.062	0.000	0.000	0.000	0.000
138	A	158	TYR	0	0.003	0.003	38.880	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	159	LEU	0	-0.006	0.010	39.539	0.005	0.005	0.000	0.000	0.000	0.000
140	A	160	ASP	-1	-0.732	-0.845	41.040	-0.063	-0.063	0.000	0.000	0.000	0.000
141	A	161	ILE	0	0.017	0.000	38.089	0.003	0.003	0.000	0.000	0.000	0.000
142	A	162	ALA	0	-0.071	-0.029	42.763	0.002	0.002	0.000	0.000	0.000	0.000
143	A	163	THR	0	-0.083	-0.067	46.101	0.003	0.003	0.000	0.000	0.000	0.000
144	A	164	GLY	0	-0.014	0.008	45.064	0.002	0.002	0.000	0.000	0.000	0.000
145	A	165	LYS	1	0.852	0.921	46.102	0.047	0.047	0.000	0.000	0.000	0.000
146	A	166	PHE	0	0.020	0.009	40.542	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	167	THR	0	-0.054	-0.017	44.336	0.004	0.004	0.000	0.000	0.000	0.000
148	A	168	HIS	1	0.788	0.863	43.647	0.057	0.057	0.000	0.000	0.000	0.000
149	A	169	TYR	0	-0.006	0.012	41.212	0.003	0.003	0.000	0.000	0.000	0.000
150	A	170	ASN	0	0.062	0.017	41.643	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	171	LYS	1	0.916	0.952	43.816	0.064	0.064	0.000	0.000	0.000	0.000
152	A	172	SER	0	-0.051	-0.023	45.955	0.002	0.002	0.000	0.000	0.000	0.000
153	A	173	THR	0	-0.056	-0.047	46.371	0.002	0.002	0.000	0.000	0.000	0.000
154	A	174	VAL	0	-0.014	-0.012	43.914	0.001	0.001	0.000	0.000	0.000	0.000
155	A	175	PRO	0	0.020	0.006	45.690	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	176	ALA	0	-0.010	0.011	45.190	0.000	0.000	0.000	0.000	0.000	0.000
157	A	177	LEU	0	-0.007	-0.002	39.955	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	178	PRO	0	-0.015	0.012	39.413	0.003	0.003	0.000	0.000	0.000	0.000
159	A	179	SER	0	-0.007	-0.022	38.117	0.002	0.002	0.000	0.000	0.000	0.000
160	A	180	GLU	-1	-0.783	-0.882	39.568	-0.065	-0.065	0.000	0.000	0.000	0.000
161	A	181	GLN	0	-0.029	0.011	36.468	0.002	0.002	0.000	0.000	0.000	0.000
162	A	182	THR	0	-0.066	-0.049	33.978	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	183	TRP	0	-0.021	-0.017	28.586	0.000	0.000	0.000	0.000	0.000	0.000
164	A	184	THR	0	0.004	-0.016	26.427	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	185	ALA	0	-0.001	-0.008	29.888	0.005	0.005	0.000	0.000	0.000	0.000
166	A	186	THR	0	0.010	0.005	28.798	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	187	GLU	-1	-0.811	-0.912	32.021	-0.088	-0.088	0.000	0.000	0.000	0.000
168	A	188	ALA	0	0.002	0.014	30.181	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	189	GLU	-1	-0.808	-0.890	31.553	-0.118	-0.118	0.000	0.000	0.000	0.000
170	A	190	ASP	-1	-0.884	-0.935	34.638	-0.089	-0.089	0.000	0.000	0.000	0.000
171	A	191	GLY	0	-0.010	0.006	37.794	0.004	0.004	0.000	0.000	0.000	0.000
172	A	192	LYS	1	0.846	0.905	36.551	0.081	0.081	0.000	0.000	0.000	0.000
173	A	193	LEU	0	0.048	0.030	34.841	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	194	TYR	0	-0.044	-0.048	30.867	0.003	0.003	0.000	0.000	0.000	0.000
175	A	195	ILE	0	-0.005	-0.009	33.024	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	196	GLY	0	0.057	0.023	30.264	0.000	0.000	0.000	0.000	0.000	0.000
177	A	197	HIS	0	-0.032	-0.007	31.317	0.003	0.003	0.000	0.000	0.000	0.000
178	A	198	VAL	0	-0.012	-0.007	31.921	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	199	GLU	-1	-0.881	-0.980	31.241	-0.111	-0.111	0.000	0.000	0.000	0.000
180	A	200	GLY	0	0.012	0.018	33.340	0.006	0.006	0.000	0.000	0.000	0.000
181	A	201	GLY	0	-0.013	0.004	32.955	0.005	0.005	0.000	0.000	0.000	0.000
182	A	202	LEU	0	-0.032	-0.011	30.272	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	203	SER	0	-0.008	-0.038	33.219	0.007	0.007	0.000	0.000	0.000	0.000
184	A	204	ILE	0	-0.028	-0.009	33.885	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	205	LEU	0	-0.002	0.006	36.912	0.005	0.005	0.000	0.000	0.000	0.000
186	A	206	SER	0	-0.006	-0.002	39.606	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	207	LEU	0	0.016	0.017	39.177	0.004	0.004	0.000	0.000	0.000	0.000
188	A	208	ASN	0	-0.052	-0.031	42.966	0.000	0.000	0.000	0.000	0.000	0.000
189	A	209	ASP	-1	-0.864	-0.911	45.704	-0.059	-0.059	0.000	0.000	0.000	0.000
190	A	210	LYS	1	0.863	0.929	45.131	0.060	0.060	0.000	0.000	0.000	0.000
191	A	211	SER	0	-0.053	-0.033	44.603	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	212	VAL	0	0.005	-0.020	39.726	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	213	LYS	1	0.764	0.887	38.902	0.079	0.079	0.000	0.000	0.000	0.000
194	A	214	HIS	0	-0.023	-0.034	37.061	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	215	PHE	0	-0.012	0.000	33.853	0.002	0.002	0.000	0.000	0.000	0.000
196	A	216	VAL	0	0.018	0.005	34.243	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	217	HIS	0	-0.006	0.003	30.145	0.000	0.000	0.000	0.000	0.000	0.000
198	A	226	PRO	0	0.022	0.018	27.017	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	227	GLY	0	-0.032	-0.036	27.583	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	228	ASN	0	0.011	0.014	28.751	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	229	ASP	-1	-0.749	-0.811	28.474	-0.131	-0.131	0.000	0.000	0.000	0.000
202	A	230	VAL	0	-0.007	0.003	27.633	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	231	ARG	1	0.911	0.964	24.349	0.160	0.160	0.000	0.000	0.000	0.000
204	A	232	CYS	0	-0.028	-0.004	22.786	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	233	ILE	0	0.033	0.019	24.907	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	234	TYR	0	0.031	0.012	20.357	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	235	LYS	1	0.831	0.911	24.231	0.132	0.132	0.000	0.000	0.000	0.000
208	A	236	ASP	-1	-0.762	-0.846	20.831	-0.247	-0.247	0.000	0.000	0.000	0.000
209	A	237	THR	0	-0.007	-0.021	21.245	0.021	0.021	0.000	0.000	0.000	0.000
210	A	238	ASN	0	-0.078	-0.045	21.202	0.026	0.026	0.000	0.000	0.000	0.000
211	A	239	GLY	0	-0.017	-0.011	24.787	0.011	0.011	0.000	0.000	0.000	0.000
212	A	240	ASN	0	-0.047	-0.037	21.902	0.019	0.019	0.000	0.000	0.000	0.000
213	A	241	ILE	0	0.003	0.011	24.913	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	242	TRP	0	0.008	-0.012	19.418	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	243	ILE	0	-0.003	-0.006	23.028	0.008	0.008	0.000	0.000	0.000	0.000
216	A	244	GLY	0	0.015	0.000	22.041	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	245	THR	0	-0.022	-0.009	22.664	0.019	0.019	0.000	0.000	0.000	0.000
218	A	246	SER	0	0.028	0.005	23.458	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	247	LYS	1	0.810	0.883	24.020	0.159	0.159	0.000	0.000	0.000	0.000
220	A	248	GLY	0	0.053	0.046	20.621	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	249	LEU	0	-0.017	-0.004	16.818	0.008	0.008	0.000	0.000	0.000	0.000
222	A	250	ALA	0	-0.028	-0.009	20.921	0.008	0.008	0.000	0.000	0.000	0.000
223	A	251	LEU	0	-0.019	0.005	22.372	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	252	PHE	0	0.013	-0.005	24.415	0.012	0.012	0.000	0.000	0.000	0.000
225	A	253	ASN	0	0.017	-0.011	28.031	0.001	0.001	0.000	0.000	0.000	0.000
226	A	254	ALA	0	0.069	0.027	30.699	0.006	0.006	0.000	0.000	0.000	0.000
227	A	255	ASN	0	-0.058	-0.019	33.316	0.009	0.009	0.000	0.000	0.000	0.000
228	A	256	THR	0	-0.024	-0.015	33.370	0.003	0.003	0.000	0.000	0.000	0.000
229	A	257	GLU	-1	-0.857	-0.893	34.453	-0.079	-0.079	0.000	0.000	0.000	0.000
230	A	258	THR	0	0.005	0.014	32.188	0.001	0.001	0.000	0.000	0.000	0.000
231	A	259	PHE	0	0.018	0.001	27.929	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	260	THR	0	-0.049	-0.017	25.049	0.004	0.004	0.000	0.000	0.000	0.000
233	A	261	ASN	0	0.057	0.025	21.391	-0.016	-0.016	0.000	0.000	0.000	0.000
234	A	273	LEU	0	-0.004	-0.011	16.499	0.000	0.000	0.000	0.000	0.000	0.000
235	A	274	SER	0	0.032	0.012	17.415	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	275	SER	0	-0.026	-0.008	18.077	0.013	0.013	0.000	0.000	0.000	0.000
237	A	276	TYR	0	0.016	0.000	20.408	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	277	ILE	0	-0.071	-0.022	17.665	-0.028	-0.028	0.000	0.000	0.000	0.000
239	A	278	PHE	0	-0.014	-0.012	19.295	0.024	0.024	0.000	0.000	0.000	0.000
240	A	279	SER	0	-0.003	-0.033	18.853	0.008	0.008	0.000	0.000	0.000	0.000
241	A	280	ILE	0	-0.007	0.001	17.337	-0.034	-0.034	0.000	0.000	0.000	0.000
242	A	281	LYS	1	0.856	0.931	16.655	0.299	0.299	0.000	0.000	0.000	0.000
243	A	282	GLN	0	0.006	0.021	15.913	-0.025	-0.025	0.000	0.000	0.000	0.000
244	A	283	LEU	0	0.001	0.005	11.982	0.025	0.025	0.000	0.000	0.000	0.000
245	A	284	LYS	1	0.905	0.942	15.266	0.278	0.278	0.000	0.000	0.000	0.000
246	A	285	ASP	-1	-0.881	-0.923	9.556	-0.735	-0.735	0.000	0.000	0.000	0.000
247	A	286	ASN	0	-0.029	-0.015	12.859	0.022	0.022	0.000	0.000	0.000	0.000
248	A	287	LYS	1	0.850	0.926	6.906	1.020	1.020	0.000	0.000	0.000	0.000
249	A	288	LEU	0	-0.001	0.006	12.734	0.025	0.025	0.000	0.000	0.000	0.000
250	A	289	TRP	0	0.013	-0.002	7.039	-0.103	-0.103	0.000	0.000	0.000	0.000
251	A	290	ILE	0	-0.001	-0.014	12.572	0.081	0.081	0.000	0.000	0.000	0.000
252	A	291	ALA	0	0.024	0.027	13.480	-0.055	-0.055	0.000	0.000	0.000	0.000
253	A	292	THR	0	-0.052	-0.054	14.405	0.049	0.049	0.000	0.000	0.000	0.000
254	A	293	GLU	-1	-0.893	-0.962	16.749	-0.181	-0.181	0.000	0.000	0.000	0.000
255	A	294	LEU	0	0.010	0.008	17.740	0.014	0.014	0.000	0.000	0.000	0.000
256	A	295	ASN	0	-0.021	-0.011	12.962	0.012	0.012	0.000	0.000	0.000	0.000
257	A	296	GLY	0	0.054	0.040	11.870	-0.078	-0.078	0.000	0.000	0.000	0.000
258	A	297	ILE	0	-0.011	0.002	9.393	0.063	0.063	0.000	0.000	0.000	0.000
259	A	298	MET	0	-0.035	-0.010	9.686	-0.078	-0.078	0.000	0.000	0.000	0.000
260	A	299	ILE	0	0.003	0.002	5.879	0.029	0.029	0.000	0.000	0.000	0.000
261	A	300	LEU	0	0.005	-0.001	9.977	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	301	ASP	-1	-0.796	-0.904	9.909	-0.508	-0.508	0.000	0.000	0.000	0.000
263	A	302	LEU	0	0.020	0.013	11.922	0.046	0.046	0.000	0.000	0.000	0.000
264	A	303	GLN	0	-0.040	-0.032	12.986	0.090	0.090	0.000	0.000	0.000	0.000
265	A	304	GLN	0	-0.097	-0.052	11.849	0.066	0.066	0.000	0.000	0.000	0.000
266	A	305	ASN	0	-0.069	-0.023	15.141	0.029	0.029	0.000	0.000	0.000	0.000
267	A	315	PHE	0	-0.029	-0.013	11.140	0.022	0.022	0.000	0.000	0.000	0.000
268	A	316	GLU	-1	-0.939	-0.953	3.530	-3.623	-2.720	0.028	-0.398	-0.534	-0.003
269	A	317	PHE	0	-0.037	-0.043	5.899	0.235	0.235	0.000	0.000	0.000	0.000
270	A	318	ILE	0	0.002	0.021	4.600	-0.523	-0.362	-0.001	-0.007	-0.152	0.000
271	A	319	ARG	1	0.911	0.951	7.037	0.639	0.639	0.000	0.000	0.000	0.000
272	A	320	GLU	-1	-0.784	-0.883	9.349	-0.217	-0.217	0.000	0.000	0.000	0.000
273	A	321	GLY	0	0.015	0.006	10.508	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	322	ASP	-1	-0.893	-0.932	11.539	0.023	0.023	0.000	0.000	0.000	0.000
275	A	323	ASN	0	-0.025	-0.017	7.865	0.055	0.055	0.000	0.000	0.000	0.000
276	A	324	ASN	0	0.044	0.004	7.245	-0.098	-0.098	0.000	0.000	0.000	0.000
277	A	325	TYR	0	0.005	0.017	3.234	-0.563	0.046	0.035	-0.141	-0.502	0.000
278	A	326	SER	0	-0.029	-0.008	4.660	-0.361	-0.242	-0.001	-0.007	-0.111	0.000
279	A	327	LEU	0	0.003	0.011	7.506	0.038	0.038	0.000	0.000	0.000	0.000
280	A	328	SER	0	-0.067	-0.061	10.678	0.054	0.054	0.000	0.000	0.000	0.000
281	A	329	ASN	0	-0.017	-0.034	14.038	0.038	0.038	0.000	0.000	0.000	0.000
282	A	330	ALA	0	-0.044	-0.010	14.269	-0.053	-0.053	0.000	0.000	0.000	0.000
283	A	331	SER	0	-0.012	-0.003	15.312	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	332	ALA	0	0.015	0.019	14.226	0.014	0.014	0.000	0.000	0.000	0.000
285	A	333	ARG	1	0.824	0.921	16.383	0.216	0.216	0.000	0.000	0.000	0.000
286	A	334	TYR	0	0.018	0.019	18.042	0.003	0.003	0.000	0.000	0.000	0.000
287	A	335	ILE	0	0.030	0.028	12.737	-0.028	-0.028	0.000	0.000	0.000	0.000
288	A	336	PHE	0	-0.005	-0.004	16.109	0.040	0.040	0.000	0.000	0.000	0.000
289	A	337	GLN	0	0.055	0.024	13.496	-0.017	-0.017	0.000	0.000	0.000	0.000
290	A	338	ASP	-1	-0.787	-0.872	16.950	-0.214	-0.214	0.000	0.000	0.000	0.000
291	A	339	SER	0	-0.010	-0.014	19.440	-0.013	-0.013	0.000	0.000	0.000	0.000
292	A	340	PHE	0	-0.007	-0.016	19.246	0.007	0.007	0.000	0.000	0.000	0.000
293	A	341	ASN	0	-0.006	-0.012	15.918	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	342	ASN	0	0.023	0.019	14.043	-0.066	-0.066	0.000	0.000	0.000	0.000
295	A	343	ILE	0	-0.037	-0.005	9.486	0.036	0.036	0.000	0.000	0.000	0.000
296	A	344	TRP	0	-0.026	-0.020	13.350	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	345	ILE	0	0.005	-0.011	10.546	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	346	GLY	0	0.022	0.020	15.114	0.033	0.033	0.000	0.000	0.000	0.000
299	A	347	THR	0	0.023	-0.020	15.526	-0.036	-0.036	0.000	0.000	0.000	0.000
300	A	348	TRP	0	-0.081	-0.060	18.282	0.023	0.023	0.000	0.000	0.000	0.000
301	A	349	GLY	0	0.048	0.018	21.400	0.010	0.010	0.000	0.000	0.000	0.000
302	A	350	GLY	0	-0.022	-0.007	17.791	0.015	0.015	0.000	0.000	0.000	0.000
303	A	351	GLY	0	0.011	0.039	18.027	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	352	ILE	0	-0.008	0.018	17.493	-0.021	-0.021	0.000	0.000	0.000	0.000
305	A	353	ASN	0	-0.041	-0.038	12.397	-0.035	-0.035	0.000	0.000	0.000	0.000
306	A	354	PHE	0	0.016	0.002	12.958	0.004	0.004	0.000	0.000	0.000	0.000
307	A	355	ILE	0	-0.017	-0.001	7.106	-0.071	-0.071	0.000	0.000	0.000	0.000
308	A	356	SER	0	0.030	0.002	10.854	0.056	0.056	0.000	0.000	0.000	0.000
309	A	357	ASN	0	-0.070	-0.045	11.258	-0.084	-0.084	0.000	0.000	0.000	0.000
310	A	358	ALA	0	0.006	0.015	12.278	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	359	PRO	0	-0.010	-0.011	7.571	-0.041	-0.041	0.000	0.000	0.000	0.000
312	A	360	PRO	0	0.015	0.010	7.419	0.056	0.056	0.000	0.000	0.000	0.000
313	A	361	THR	0	0.019	0.012	10.078	0.100	0.100	0.000	0.000	0.000	0.000
314	A	362	PHE	0	-0.051	-0.017	12.201	0.028	0.028	0.000	0.000	0.000	0.000
315	A	363	HIS	0	0.025	0.025	6.762	0.489	0.489	0.000	0.000	0.000	0.000
316	A	364	THR	0	0.034	0.006	8.908	-0.303	-0.303	0.000	0.000	0.000	0.000
317	A	365	TRP	0	0.011	0.025	8.403	0.208	0.208	0.000	0.000	0.000	0.000
318	A	366	SER	0	0.043	-0.008	10.583	-0.154	-0.154	0.000	0.000	0.000	0.000
319	A	367	TYR	0	-0.033	-0.026	7.401	-0.135	-0.135	0.000	0.000	0.000	0.000
320	A	368	SER	0	0.008	0.025	10.753	-0.098	-0.098	0.000	0.000	0.000	0.000
321	A	369	PRO	0	0.077	0.032	13.175	0.032	0.032	0.000	0.000	0.000	0.000
322	A	370	THR	0	-0.021	-0.020	15.829	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	371	GLN	0	-0.012	-0.006	12.217	-0.039	-0.039	0.000	0.000	0.000	0.000
324	A	372	MET	0	-0.079	0.008	12.505	0.038	0.038	0.000	0.000	0.000	0.000
325	A	373	ASN	0	0.058	0.026	5.030	-0.044	-0.044	0.000	0.000	0.000	0.000
326	A	374	GLU	-1	-0.806	-0.903	7.078	0.393	0.393	0.000	0.000	0.000	0.000
327	A	375	SER	0	-0.016	-0.015	6.848	0.122	0.122	0.000	0.000	0.000	0.000
328	A	376	SER	0	-0.052	-0.049	8.658	0.070	0.070	0.000	0.000	0.000	0.000
329	A	377	LEU	0	-0.019	0.006	11.170	-0.067	-0.067	0.000	0.000	0.000	0.000
330	A	378	SER	0	-0.065	-0.061	14.502	-0.043	-0.043	0.000	0.000	0.000	0.000
331	A	379	ASN	0	-0.043	-0.041	17.236	-0.033	-0.033	0.000	0.000	0.000	0.000
332	A	380	LYS	1	0.951	0.983	16.850	-0.222	-0.222	0.000	0.000	0.000	0.000
333	A	381	VAL	0	-0.047	-0.010	17.919	0.006	0.006	0.000	0.000	0.000	0.000
334	A	382	VAL	0	-0.019	-0.013	17.179	0.004	0.004	0.000	0.000	0.000	0.000
335	A	383	SER	0	0.014	-0.020	20.527	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	384	SER	0	-0.028	-0.040	23.045	-0.017	-0.017	0.000	0.000	0.000	0.000
337	A	385	VAL	0	0.017	0.000	19.289	0.037	0.037	0.000	0.000	0.000	0.000
338	A	386	CYS	0	-0.066	-0.028	22.171	-0.035	-0.035	0.000	0.000	0.000	0.000
339	A	387	ASP	-1	-0.859	-0.914	21.200	0.302	0.302	0.000	0.000	0.000	0.000
340	A	388	ASP	-1	-0.762	-0.892	22.512	0.210	0.210	0.000	0.000	0.000	0.000
341	A	389	GLY	0	0.055	0.023	23.440	0.008	0.008	0.000	0.000	0.000	0.000
342	A	390	GLN	0	-0.106	-0.056	24.169	-0.022	-0.022	0.000	0.000	0.000	0.000
343	A	391	GLY	0	0.019	0.029	20.266	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	392	LYS	1	0.757	0.876	18.455	-0.210	-0.210	0.000	0.000	0.000	0.000
345	A	393	LEU	0	0.010	0.009	15.835	-0.021	-0.021	0.000	0.000	0.000	0.000
346	A	394	TRP	0	-0.065	-0.061	18.387	0.023	0.023	0.000	0.000	0.000	0.000
347	A	395	ILE	0	0.010	0.008	15.071	-0.021	-0.021	0.000	0.000	0.000	0.000
348	A	396	GLY	0	0.017	0.003	19.638	-0.018	-0.018	0.000	0.000	0.000	0.000
349	A	397	THR	0	-0.029	-0.020	18.947	0.011	0.011	0.000	0.000	0.000	0.000
350	A	398	ASP	-1	-0.779	-0.853	22.166	0.165	0.165	0.000	0.000	0.000	0.000
351	A	399	GLY	0	0.031	0.019	24.341	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	400	GLY	0	-0.013	-0.013	21.378	-0.012	-0.012	0.000	0.000	0.000	0.000
353	A	401	GLY	0	0.015	0.007	21.706	-0.017	-0.017	0.000	0.000	0.000	0.000
354	A	402	ILE	0	-0.002	0.013	21.804	0.014	0.014	0.000	0.000	0.000	0.000
355	A	403	ASN	0	-0.076	-0.033	16.780	0.017	0.017	0.000	0.000	0.000	0.000
356	A	404	VAL	0	0.021	0.019	18.235	0.021	0.021	0.000	0.000	0.000	0.000
357	A	405	PHE	0	0.012	0.000	10.367	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	406	GLU	-1	-0.813	-0.894	14.174	0.240	0.240	0.000	0.000	0.000	0.000
359	A	407	ASN	0	-0.018	-0.010	11.621	0.056	0.056	0.000	0.000	0.000	0.000
360	A	408	GLY	0	0.043	0.035	8.835	0.076	0.076	0.000	0.000	0.000	0.000
361	A	409	LYS	1	0.827	0.917	7.346	-0.280	-0.280	0.000	0.000	0.000	0.000
362	A	410	ARG	1	0.955	0.964	10.701	-0.494	-0.494	0.000	0.000	0.000	0.000
363	A	411	VAL	0	-0.019	-0.005	13.472	-0.058	-0.058	0.000	0.000	0.000	0.000
364	A	412	ALA	0	-0.022	-0.006	16.492	-0.051	-0.051	0.000	0.000	0.000	0.000
365	A	413	ILE	0	-0.020	-0.020	17.327	0.037	0.037	0.000	0.000	0.000	0.000
366	A	414	TYR	0	-0.014	-0.004	20.784	-0.030	-0.030	0.000	0.000	0.000	0.000
367	A	415	ASN	0	-0.039	-0.039	24.475	0.011	0.011	0.000	0.000	0.000	0.000
368	A	416	LYS	1	0.881	0.951	22.905	-0.181	-0.181	0.000	0.000	0.000	0.000
369	A	417	GLU	-1	-0.835	-0.870	25.799	0.100	0.100	0.000	0.000	0.000	0.000
370	A	418	ASN	0	0.080	0.041	29.096	-0.013	-0.013	0.000	0.000	0.000	0.000
371	A	419	ARG	1	0.855	0.887	31.706	-0.093	-0.093	0.000	0.000	0.000	0.000
372	A	420	GLU	-1	-0.861	-0.923	27.870	0.157	0.157	0.000	0.000	0.000	0.000
373	A	421	LEU	0	-0.010	0.000	26.120	0.004	0.004	0.000	0.000	0.000	0.000
374	A	422	LEU	0	-0.006	0.023	30.319	0.001	0.001	0.000	0.000	0.000	0.000
375	A	423	SER	0	0.061	0.013	31.075	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	424	ASN	0	-0.076	-0.032	25.808	0.001	0.001	0.000	0.000	0.000	0.000
377	A	425	SER	0	0.023	-0.016	26.314	0.007	0.007	0.000	0.000	0.000	0.000
378	A	426	VAL	0	-0.016	0.002	24.905	-0.014	-0.014	0.000	0.000	0.000	0.000
379	A	427	LEU	0	-0.002	0.015	26.041	0.015	0.015	0.000	0.000	0.000	0.000
380	A	428	CYS	0	-0.058	0.017	28.404	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	429	SER	0	0.041	0.000	25.912	0.004	0.004	0.000	0.000	0.000	0.000
382	A	430	LEU	0	-0.006	0.004	28.228	0.002	0.002	0.000	0.000	0.000	0.000
383	A	431	LYS	1	0.937	0.963	27.213	-0.163	-0.163	0.000	0.000	0.000	0.000
384	A	432	ASP	-1	-0.764	-0.847	29.566	0.116	0.116	0.000	0.000	0.000	0.000
385	A	433	SER	0	-0.075	-0.097	32.319	0.004	0.004	0.000	0.000	0.000	0.000
386	A	434	GLU	-1	-0.874	-0.917	34.565	0.086	0.086	0.000	0.000	0.000	0.000
387	A	435	GLY	0	-0.017	-0.004	30.930	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	436	ASN	0	-0.094	-0.046	29.947	0.009	0.009	0.000	0.000	0.000	0.000
389	A	437	LEU	0	-0.007	0.001	25.477	0.003	0.003	0.000	0.000	0.000	0.000
390	A	438	TRP	0	-0.027	-0.025	29.625	-0.008	-0.008	0.000	0.000	0.000	0.000
391	A	439	PHE	0	0.046	0.003	24.889	0.013	0.013	0.000	0.000	0.000	0.000
392	A	440	GLY	0	0.014	0.010	30.044	-0.013	-0.013	0.000	0.000	0.000	0.000
393	A	441	THR	0	-0.059	-0.038	29.339	0.013	0.013	0.000	0.000	0.000	0.000
394	A	442	TYR	0	0.057	0.019	30.990	-0.010	-0.010	0.000	0.000	0.000	0.000
395	A	443	LEU	0	-0.037	-0.016	32.924	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	444	GLY	0	0.051	0.022	34.553	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	445	ASN	0	-0.038	-0.013	34.842	0.006	0.006	0.000	0.000	0.000	0.000
398	A	446	ILE	0	0.023	0.022	34.118	0.007	0.007	0.000	0.000	0.000	0.000
399	A	447	SER	0	0.010	0.001	30.637	-0.010	-0.010	0.000	0.000	0.000	0.000
400	A	448	TYR	0	-0.027	0.001	30.824	0.010	0.010	0.000	0.000	0.000	0.000
401	A	449	TYR	0	0.024	-0.003	27.494	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	450	ASN	0	-0.028	-0.012	31.055	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	451	THR	0	0.078	0.024	28.542	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	452	ARG	1	0.883	0.968	30.539	-0.085	-0.085	0.000	0.000	0.000	0.000
405	A	453	LEU	0	-0.006	-0.024	28.587	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	454	LYS	1	0.944	0.990	30.406	-0.084	-0.084	0.000	0.000	0.000	0.000
407	A	455	LYS	1	0.851	0.917	26.671	-0.164	-0.164	0.000	0.000	0.000	0.000
408	A	456	PHE	0	-0.086	-0.050	32.030	-0.008	-0.008	0.000	0.000	0.000	0.000
409	A	457	GLN	0	0.005	-0.004	33.918	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	458	ILE	0	-0.056	-0.026	36.554	-0.007	-0.007	0.000	0.000	0.000	0.000
411	A	459	ILE	0	-0.012	-0.015	38.417	0.004	0.004	0.000	0.000	0.000	0.000
412	A	460	GLU	-1	-0.825	-0.928	40.264	0.088	0.088	0.000	0.000	0.000	0.000
413	A	461	LEU	0	-0.030	-0.007	43.094	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	462	GLU	-1	-0.785	-0.889	45.959	0.055	0.055	0.000	0.000	0.000	0.000
415	A	463	LYS	1	0.820	0.882	47.564	-0.051	-0.051	0.000	0.000	0.000	0.000
416	A	464	ASN	0	-0.046	-0.016	43.235	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	465	GLU	-1	-0.915	-0.942	42.987	0.069	0.069	0.000	0.000	0.000	0.000
418	A	466	LEU	0	-0.045	-0.004	38.423	0.003	0.003	0.000	0.000	0.000	0.000
419	A	467	LEU	0	-0.006	-0.011	39.503	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	468	ASP	-1	-0.805	-0.883	35.088	0.124	0.124	0.000	0.000	0.000	0.000
421	A	469	VAL	0	-0.025	-0.016	34.853	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	470	ARG	1	0.830	0.860	31.861	-0.123	-0.123	0.000	0.000	0.000	0.000
423	A	471	VAL	0	-0.011	-0.001	32.642	0.006	0.006	0.000	0.000	0.000	0.000
424	A	472	PHE	0	-0.003	0.009	31.118	-0.007	-0.007	0.000	0.000	0.000	0.000
425	A	473	TYR	0	0.038	0.017	33.922	0.005	0.005	0.000	0.000	0.000	0.000
426	A	474	GLU	-1	-0.749	-0.829	35.358	0.103	0.103	0.000	0.000	0.000	0.000
427	A	475	ASP	-1	-0.783	-0.891	37.113	0.082	0.082	0.000	0.000	0.000	0.000
428	A	476	LYS	1	0.840	0.911	39.636	-0.073	-0.073	0.000	0.000	0.000	0.000
429	A	477	ASN	0	-0.077	-0.038	41.244	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	478	LYS	1	0.833	0.911	37.997	-0.093	-0.093	0.000	0.000	0.000	0.000
431	A	479	LYS	1	0.842	0.904	41.484	-0.069	-0.069	0.000	0.000	0.000	0.000
432	A	480	ILE	0	-0.001	0.000	36.156	0.004	0.004	0.000	0.000	0.000	0.000
433	A	481	TRP	0	-0.033	-0.025	39.306	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	482	ILE	0	-0.005	-0.008	37.023	0.009	0.009	0.000	0.000	0.000	0.000
435	A	483	GLY	0	0.021	0.002	37.284	-0.007	-0.007	0.000	0.000	0.000	0.000
436	A	484	THR	0	0.009	-0.001	37.071	0.008	0.008	0.000	0.000	0.000	0.000
437	A	485	HIS	0	0.017	0.008	39.218	0.001	0.001	0.000	0.000	0.000	0.000
438	A	486	ALA	0	0.009	0.003	40.656	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	487	GLY	0	0.036	0.018	43.121	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	488	VAL	0	-0.045	-0.024	41.855	0.005	0.005	0.000	0.000	0.000	0.000
441	A	489	PHE	0	-0.002	0.002	41.864	-0.006	-0.006	0.000	0.000	0.000	0.000
442	A	490	VAL	0	0.003	0.002	42.199	0.004	0.004	0.000	0.000	0.000	0.000
443	A	491	ILE	0	0.009	0.013	39.490	-0.005	-0.005	0.000	0.000	0.000	0.000
444	A	492	ASP	-1	-0.780	-0.876	42.712	0.070	0.070	0.000	0.000	0.000	0.000
445	A	493	LEU	0	-0.011	0.010	37.286	0.000	0.000	0.000	0.000	0.000	0.000
446	A	494	ALA	0	0.016	0.015	41.473	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	495	SER	0	-0.060	-0.030	43.946	-0.004	-0.004	0.000	0.000	0.000	0.000
448	A	496	LYS	1	0.931	0.947	45.195	-0.054	-0.054	0.000	0.000	0.000	0.000
449	A	497	LYS	1	0.978	0.968	40.951	-0.081	-0.081	0.000	0.000	0.000	0.000
450	A	498	VAL	0	0.044	0.034	43.537	0.003	0.003	0.000	0.000	0.000	0.000
451	A	499	ILE	0	-0.098	-0.026	46.013	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	500	HIS	0	0.020	0.010	47.058	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	501	HIS	1	0.822	0.901	45.650	-0.065	-0.065	0.000	0.000	0.000	0.000
454	A	502	TYR	0	0.004	0.006	46.418	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	503	ASP	-1	-0.731	-0.837	46.871	0.063	0.063	0.000	0.000	0.000	0.000
456	A	504	THR	0	0.000	-0.016	48.975	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	505	SER	0	-0.117	-0.065	51.248	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	506	ASN	0	-0.018	-0.024	51.343	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	507	SER	0	-0.014	0.002	50.406	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	508	GLN	0	0.013	0.012	51.999	0.000	0.000	0.000	0.000	0.000	0.000
461	A	509	LEU	0	-0.027	-0.001	44.691	0.001	0.001	0.000	0.000	0.000	0.000
462	A	510	LEU	0	0.007	0.001	46.491	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	511	GLU	-1	-0.802	-0.888	43.844	0.072	0.072	0.000	0.000	0.000	0.000
464	A	512	ASN	0	0.058	0.021	44.896	0.002	0.002	0.000	0.000	0.000	0.000
465	A	513	PHE	0	-0.018	0.013	40.740	0.004	0.004	0.000	0.000	0.000	0.000
466	A	514	VAL	0	0.017	0.011	38.483	0.003	0.003	0.000	0.000	0.000	0.000
467	A	515	ARG	1	0.862	0.935	34.628	-0.104	-0.104	0.000	0.000	0.000	0.000
468	A	516	SER	0	0.023	0.013	33.633	0.008	0.008	0.000	0.000	0.000	0.000
469	A	517	ILE	0	-0.001	0.001	35.832	-0.008	-0.008	0.000	0.000	0.000	0.000
470	A	518	ALA	0	0.033	0.022	35.776	0.007	0.007	0.000	0.000	0.000	0.000
471	A	519	GLN	0	0.005	0.010	37.553	-0.004	-0.004	0.000	0.000	0.000	0.000
472	A	520	ASP	-1	-0.734	-0.851	38.988	0.072	0.072	0.000	0.000	0.000	0.000
473	A	521	SER	0	-0.024	-0.018	40.769	0.001	0.001	0.000	0.000	0.000	0.000
474	A	522	GLU	-1	-0.897	-0.952	42.040	0.055	0.055	0.000	0.000	0.000	0.000
475	A	523	GLY	0	-0.062	-0.022	43.435	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	524	ARG	1	0.799	0.870	44.443	-0.059	-0.059	0.000	0.000	0.000	0.000
477	A	525	PHE	0	0.024	0.012	41.202	0.004	0.004	0.000	0.000	0.000	0.000
478	A	526	TRP	0	-0.059	-0.039	39.957	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	527	ILE	0	0.017	-0.005	40.225	0.006	0.006	0.000	0.000	0.000	0.000
480	A	528	GLY	0	0.026	0.012	39.251	-0.005	-0.005	0.000	0.000	0.000	0.000
481	A	529	THR	0	-0.054	-0.057	39.199	0.005	0.005	0.000	0.000	0.000	0.000
482	A	530	PHE	0	-0.045	-0.035	35.331	0.003	0.003	0.000	0.000	0.000	0.000
483	A	531	GLY	0	0.042	0.021	39.532	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	532	GLY	0	0.038	0.037	41.938	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	533	GLY	0	-0.034	0.003	41.323	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	534	VAL	0	-0.018	-0.030	40.449	0.005	0.005	0.000	0.000	0.000	0.000
487	A	535	GLY	0	0.020	0.019	42.578	-0.005	-0.005	0.000	0.000	0.000	0.000
488	A	536	ILE	0	-0.044	-0.023	43.581	0.004	0.004	0.000	0.000	0.000	0.000
489	A	537	TYR	0	0.025	-0.007	45.688	-0.003	-0.003	0.000	0.000	0.000	0.000
490	A	538	THR	0	-0.020	-0.031	47.215	0.002	0.002	0.000	0.000	0.000	0.000
491	A	539	PRO	0	0.008	-0.018	47.151	0.002	0.002	0.000	0.000	0.000	0.000
492	A	540	ASP	-1	-0.870	-0.913	48.379	0.055	0.055	0.000	0.000	0.000	0.000
493	A	541	MET	0	-0.058	-0.016	46.929	0.000	0.000	0.000	0.000	0.000	0.000
494	A	542	GLN	0	0.000	0.020	50.407	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	543	LEU	0	-0.014	-0.013	49.243	0.002	0.002	0.000	0.000	0.000	0.000
496	A	544	VAL	0	-0.044	-0.017	49.485	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	545	ARG	1	0.919	0.959	48.373	-0.054	-0.054	0.000	0.000	0.000	0.000
498	A	546	LYS	1	0.829	0.897	46.935	-0.051	-0.051	0.000	0.000	0.000	0.000
499	A	547	PHE	0	-0.008	-0.006	43.902	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	548	ASN	0	0.065	0.024	44.472	0.002	0.002	0.000	0.000	0.000	0.000
501	A	549	GLN	0	-0.008	-0.010	41.114	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	550	TYR	0	-0.054	-0.024	45.236	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	551	GLU	-1	-0.844	-0.899	48.246	0.050	0.050	0.000	0.000	0.000	0.000
504	A	552	GLY	0	0.017	0.015	47.996	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	553	PHE	0	-0.053	-0.017	39.801	0.001	0.001	0.000	0.000	0.000	0.000
506	A	554	CYS	0	-0.011	-0.004	38.256	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	555	SER	0	-0.010	-0.031	38.007	0.001	0.001	0.000	0.000	0.000	0.000
508	A	556	ASN	0	0.054	0.004	40.242	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	557	THR	0	-0.056	-0.018	35.660	0.000	0.000	0.000	0.000	0.000	0.000
510	A	558	ILE	0	-0.042	-0.010	35.026	0.004	0.004	0.000	0.000	0.000	0.000
511	A	559	ASN	0	-0.024	-0.005	30.617	0.002	0.002	0.000	0.000	0.000	0.000
512	A	560	GLN	0	0.050	0.019	28.344	0.018	0.018	0.000	0.000	0.000	0.000
513	A	561	ILE	0	-0.031	-0.005	32.295	-0.006	-0.006	0.000	0.000	0.000	0.000
514	A	562	TYR	0	-0.038	-0.039	29.420	0.010	0.010	0.000	0.000	0.000	0.000
515	A	563	ARG	1	0.850	0.917	33.405	-0.103	-0.103	0.000	0.000	0.000	0.000
516	A	564	SER	0	-0.050	-0.040	32.297	0.002	0.002	0.000	0.000	0.000	0.000
517	A	565	SER	0	-0.011	-0.036	31.440	-0.009	-0.009	0.000	0.000	0.000	0.000
518	A	566	LYS	1	0.868	0.935	33.458	-0.076	-0.076	0.000	0.000	0.000	0.000
519	A	567	GLY	0	-0.014	-0.011	36.235	-0.006	-0.006	0.000	0.000	0.000	0.000
520	A	568	GLN	0	-0.015	-0.001	36.461	-0.004	-0.004	0.000	0.000	0.000	0.000
521	A	569	MET	0	0.024	0.031	36.502	0.006	0.006	0.000	0.000	0.000	0.000
522	A	570	TRP	0	0.017	-0.004	33.220	-0.004	-0.004	0.000	0.000	0.000	0.000
523	A	571	LEU	0	-0.004	-0.009	34.632	0.004	0.004	0.000	0.000	0.000	0.000
524	A	572	ALA	0	0.022	0.023	30.623	-0.003	-0.003	0.000	0.000	0.000	0.000
525	A	573	THR	0	-0.015	-0.035	32.579	-0.004	-0.004	0.000	0.000	0.000	0.000
526	A	574	GLY	0	0.080	0.035	33.330	0.005	0.005	0.000	0.000	0.000	0.000
527	A	575	GLU	-1	-0.856	-0.920	34.402	0.081	0.081	0.000	0.000	0.000	0.000
528	A	576	GLY	0	0.039	0.028	34.486	-0.007	-0.007	0.000	0.000	0.000	0.000
529	A	577	LEU	0	-0.016	0.027	30.928	0.005	0.005	0.000	0.000	0.000	0.000
530	A	578	VAL	0	0.006	-0.005	33.788	-0.007	-0.007	0.000	0.000	0.000	0.000
531	A	579	CYS	0	-0.056	-0.009	35.947	0.005	0.005	0.000	0.000	0.000	0.000
532	A	580	PHE	0	0.067	0.039	37.927	-0.005	-0.005	0.000	0.000	0.000	0.000
533	A	581	PRO	0	-0.012	-0.010	39.917	0.002	0.002	0.000	0.000	0.000	0.000
534	A	582	SER	0	-0.050	-0.042	40.950	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	583	ALA	0	0.072	0.039	43.156	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	584	ARG	1	0.933	0.981	44.738	-0.045	-0.045	0.000	0.000	0.000	0.000
537	A	585	ASN	0	-0.049	-0.028	46.982	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	586	PHE	0	-0.013	-0.010	45.913	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	587	ASP	-1	-0.813	-0.899	46.617	0.049	0.049	0.000	0.000	0.000	0.000
540	A	588	TYR	0	-0.059	-0.041	41.766	0.003	0.003	0.000	0.000	0.000	0.000
541	A	589	GLN	0	-0.017	-0.002	39.566	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	590	VAL	0	0.017	-0.006	38.152	0.005	0.005	0.000	0.000	0.000	0.000
543	A	591	PHE	0	-0.014	-0.003	34.316	-0.004	-0.004	0.000	0.000	0.000	0.000
544	A	592	GLN	0	-0.006	-0.022	34.587	0.003	0.003	0.000	0.000	0.000	0.000
545	A	593	ARG	1	0.988	0.985	33.600	-0.073	-0.073	0.000	0.000	0.000	0.000
546	A	594	LYS	1	0.871	0.930	35.159	-0.053	-0.053	0.000	0.000	0.000	0.000
547	A	595	GLU	-1	-0.788	-0.887	36.210	0.059	0.059	0.000	0.000	0.000	0.000
548	A	596	GLY	0	0.008	0.003	32.582	0.001	0.001	0.000	0.000	0.000	0.000
549	A	597	LEU	0	-0.039	-0.001	28.562	0.005	0.005	0.000	0.000	0.000	0.000
550	A	598	PRO	0	-0.031	0.008	28.074	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	599	ASN	0	0.027	0.001	27.128	0.005	0.005	0.000	0.000	0.000	0.000
552	A	600	THR	0	0.042	-0.012	28.973	0.003	0.003	0.000	0.000	0.000	0.000
553	A	601	HIS	0	-0.048	0.004	29.591	0.004	0.004	0.000	0.000	0.000	0.000
554	A	602	ILE	0	-0.019	-0.005	28.477	0.012	0.012	0.000	0.000	0.000	0.000
555	A	603	ARG	1	0.824	0.913	25.834	-0.163	-0.163	0.000	0.000	0.000	0.000
556	A	604	ALA	0	0.053	0.022	24.879	-0.004	-0.004	0.000	0.000	0.000	0.000
557	A	605	ILE	0	-0.029	-0.024	26.570	-0.003	-0.003	0.000	0.000	0.000	0.000
558	A	606	SER	0	0.053	0.028	23.108	0.000	0.000	0.000	0.000	0.000	0.000
559	A	607	GLU	-1	-0.681	-0.773	25.316	0.104	0.104	0.000	0.000	0.000	0.000
560	A	608	ASP	-1	-0.693	-0.798	22.639	0.151	0.151	0.000	0.000	0.000	0.000
561	A	609	LYS	1	0.921	0.962	23.399	-0.097	-0.097	0.000	0.000	0.000	0.000
562	A	610	ASN	0	-0.088	-0.060	25.113	-0.023	-0.023	0.000	0.000	0.000	0.000
563	A	611	GLY	0	0.024	0.010	28.111	0.006	0.006	0.000	0.000	0.000	0.000
564	A	612	ASN	0	-0.045	-0.029	25.995	-0.012	-0.012	0.000	0.000	0.000	0.000
565	A	613	ILE	0	0.015	0.017	27.003	0.012	0.012	0.000	0.000	0.000	0.000
566	A	614	TRP	0	-0.003	-0.029	20.337	0.001	0.001	0.000	0.000	0.000	0.000
567	A	615	ALA	0	-0.008	-0.018	24.958	0.000	0.000	0.000	0.000	0.000	0.000
568	A	616	SER	0	0.052	0.052	22.358	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	617	THR	0	0.023	0.004	23.669	-0.021	-0.021	0.000	0.000	0.000	0.000
570	A	618	ASN	0	0.014	-0.011	24.223	0.025	0.025	0.000	0.000	0.000	0.000
571	A	619	THR	0	-0.018	-0.020	23.372	-0.005	-0.005	0.000	0.000	0.000	0.000
572	A	620	GLY	0	0.038	0.038	20.566	0.002	0.002	0.000	0.000	0.000	0.000
573	A	621	ILE	0	-0.036	0.009	17.616	0.001	0.001	0.000	0.000	0.000	0.000
574	A	622	SER	0	0.021	0.004	21.576	-0.012	-0.012	0.000	0.000	0.000	0.000
575	A	623	CYS	0	-0.048	-0.007	24.007	0.008	0.008	0.000	0.000	0.000	0.000
576	A	624	TYR	0	-0.005	-0.004	26.014	-0.013	-0.013	0.000	0.000	0.000	0.000
577	A	625	ILE	0	0.044	0.025	26.095	0.002	0.002	0.000	0.000	0.000	0.000
578	A	626	THR	0	0.022	0.002	29.785	-0.007	-0.007	0.000	0.000	0.000	0.000
579	A	627	SER	0	-0.052	-0.026	31.761	-0.004	-0.004	0.000	0.000	0.000	0.000
580	A	628	LYS	1	0.952	0.951	30.626	-0.044	-0.044	0.000	0.000	0.000	0.000
581	A	629	LYS	1	0.827	0.939	33.670	-0.058	-0.058	0.000	0.000	0.000	0.000
582	A	630	CYS	0	0.022	0.026	30.829	-0.002	-0.002	0.000	0.000	0.000	0.000
583	A	631	PHE	0	-0.004	-0.013	28.945	0.006	0.006	0.000	0.000	0.000	0.000
584	A	632	TYR	0	-0.025	0.001	24.678	-0.008	-0.008	0.000	0.000	0.000	0.000
585	A	633	THR	0	-0.018	-0.018	24.242	0.009	0.009	0.000	0.000	0.000	0.000
586	A	634	TYR	0	0.013	0.009	18.681	-0.014	-0.014	0.000	0.000	0.000	0.000
587	A	635	ASP	-1	-0.791	-0.903	19.523	0.126	0.126	0.000	0.000	0.000	0.000
588	A	636	HIS	0	-0.049	-0.033	14.119	-0.016	-0.016	0.000	0.000	0.000	0.000
589	A	637	SER	0	0.022	0.017	15.391	0.011	0.011	0.000	0.000	0.000	0.000
590	A	638	ASN	0	-0.001	-0.008	15.234	-0.013	-0.013	0.000	0.000	0.000	0.000
591	A	639	ASN	0	-0.044	-0.031	8.252	-0.058	-0.058	0.000	0.000	0.000	0.000
592	A	640	ILE	0	-0.015	0.012	12.174	0.117	0.117	0.000	0.000	0.000	0.000
593	A	641	PRO	0	0.022	-0.004	14.069	-0.037	-0.037	0.000	0.000	0.000	0.000
594	A	642	GLN	0	0.032	0.026	15.477	-0.035	-0.035	0.000	0.000	0.000	0.000
595	A	643	GLY	0	-0.043	-0.036	17.953	-0.014	-0.014	0.000	0.000	0.000	0.000
596	A	644	SER	0	-0.020	0.012	20.792	0.000	0.000	0.000	0.000	0.000	0.000
597	A	645	PHE	0	0.030	-0.010	17.693	0.017	0.017	0.000	0.000	0.000	0.000
598	A	646	ILE	0	-0.030	-0.014	22.650	-0.027	-0.027	0.000	0.000	0.000	0.000
599	A	647	SER	0	-0.044	-0.057	25.153	0.008	0.008	0.000	0.000	0.000	0.000
600	A	648	GLY	0	-0.002	0.009	28.077	0.001	0.001	0.000	0.000	0.000	0.000
601	A	649	CYS	0	-0.104	-0.001	22.434	0.012	0.012	0.000	0.000	0.000	0.000
602	A	650	VAL	0	-0.013	-0.013	22.451	0.023	0.023	0.000	0.000	0.000	0.000
603	A	651	THR	0	-0.007	0.003	20.192	-0.026	-0.026	0.000	0.000	0.000	0.000
604	A	652	LYS	1	0.790	0.885	20.684	-0.174	-0.174	0.000	0.000	0.000	0.000
605	A	653	ASP	-1	-0.764	-0.843	16.326	0.426	0.426	0.000	0.000	0.000	0.000
606	A	654	HIS	0	0.052	0.029	17.705	-0.029	-0.029	0.000	0.000	0.000	0.000
607	A	655	ASN	0	-0.095	-0.059	17.120	-0.058	-0.058	0.000	0.000	0.000	0.000
608	A	656	GLY	0	-0.056	-0.035	19.264	-0.014	-0.014	0.000	0.000	0.000	0.000
609	A	657	LEU	0	0.001	0.006	13.332	-0.015	-0.015	0.000	0.000	0.000	0.000
610	A	658	ILE	0	-0.047	-0.019	17.218	-0.031	-0.031	0.000	0.000	0.000	0.000
611	A	659	TYR	0	-0.011	-0.032	14.027	0.084	0.084	0.000	0.000	0.000	0.000
612	A	660	PHE	0	-0.012	-0.017	17.885	-0.059	-0.059	0.000	0.000	0.000	0.000
613	A	661	GLY	0	0.039	0.009	18.170	0.052	0.052	0.000	0.000	0.000	0.000
614	A	662	SER	0	0.001	-0.009	17.501	-0.045	-0.045	0.000	0.000	0.000	0.000
615	A	663	ILE	0	-0.022	-0.019	19.839	0.017	0.017	0.000	0.000	0.000	0.000
616	A	664	ASN	0	-0.018	-0.020	16.055	-0.029	-0.029	0.000	0.000	0.000	0.000
617	A	665	GLY	0	0.053	0.036	14.620	0.064	0.064	0.000	0.000	0.000	0.000
618	A	666	LEU	0	-0.040	0.004	14.676	-0.078	-0.078	0.000	0.000	0.000	0.000
619	A	667	CYS	0	-0.030	-0.006	13.535	0.103	0.103	0.000	0.000	0.000	0.000
620	A	668	PHE	0	-0.006	-0.013	8.594	-0.095	-0.095	0.000	0.000	0.000	0.000
621	A	669	PHE	0	0.047	0.016	13.040	0.054	0.054	0.000	0.000	0.000	0.000
622	A	670	ASN	0	0.041	0.015	14.241	0.003	0.003	0.000	0.000	0.000	0.000
623	A	671	PRO	0	0.001	0.001	16.290	-0.019	-0.019	0.000	0.000	0.000	0.000
624	A	672	ASP	-1	-0.827	-0.913	15.058	0.166	0.166	0.000	0.000	0.000	0.000
625	A	673	ILE	0	0.022	-0.001	18.323	-0.011	-0.011	0.000	0.000	0.000	0.000
626	A	674	ALA	0	-0.017	0.003	19.210	-0.018	-0.018	0.000	0.000	0.000	0.000
627	A	675	ILE	0	0.024	0.019	18.277	-0.019	-0.019	0.000	0.000	0.000	0.000
628	A	676	ASN	0	-0.045	-0.041	20.371	-0.017	-0.017	0.000	0.000	0.000	0.000
629	A	677	SER	0	-0.034	-0.026	21.204	-0.006	-0.006	0.000	0.000	0.000	0.000
630	A	678	PRO	0	-0.049	-0.023	18.909	-0.013	-0.013	0.000	0.000	0.000	0.000
631	A	679	GLN	0	0.026	0.025	21.624	0.013	0.013	0.000	0.000	0.000	0.000
632	A	680	ILE	0	0.035	0.020	24.685	-0.004	-0.004	0.000	0.000	0.000	0.000
633	A	681	PRO	0	-0.012	0.011	24.780	-0.005	-0.005	0.000	0.000	0.000	0.000
634	A	682	PRO	0	-0.003	-0.002	26.813	0.006	0.006	0.000	0.000	0.000	0.000
635	A	683	VAL	0	0.012	0.007	29.023	-0.006	-0.006	0.000	0.000	0.000	0.000
636	A	684	VAL	0	0.005	0.019	29.644	0.002	0.002	0.000	0.000	0.000	0.000
637	A	685	ILE	0	0.007	-0.009	31.558	0.000	0.000	0.000	0.000	0.000	0.000
638	A	686	THR	0	-0.066	-0.032	30.003	0.000	0.000	0.000	0.000	0.000	0.000
639	A	687	LYS	1	0.924	0.958	33.435	0.054	0.054	0.000	0.000	0.000	0.000
640	A	688	VAL	0	0.029	0.029	36.534	0.003	0.003	0.000	0.000	0.000	0.000
641	A	689	ARG	1	0.882	0.937	37.748	0.030	0.030	0.000	0.000	0.000	0.000
642	A	690	ILE	0	0.038	0.027	41.564	0.002	0.002	0.000	0.000	0.000	0.000
643	A	691	PRO	0	-0.067	-0.024	43.065	-0.001	-0.001	0.000	0.000	0.000	0.000
644	A	692	GLY	0	0.069	0.034	43.991	0.000	0.000	0.000	0.000	0.000	0.000
645	A	693	ARG	1	0.951	0.970	45.968	0.015	0.015	0.000	0.000	0.000	0.000
646	A	694	LEU	0	0.022	0.006	47.521	-0.001	-0.001	0.000	0.000	0.000	0.000
647	A	695	THR	0	0.004	-0.013	49.600	0.001	0.001	0.000	0.000	0.000	0.000
648	A	696	SER	0	-0.044	-0.009	49.234	-0.001	-0.001	0.000	0.000	0.000	0.000
649	A	697	ARG	1	0.903	0.927	50.314	0.019	0.019	0.000	0.000	0.000	0.000
650	A	698	GLU	-1	-0.907	-0.921	48.071	-0.025	-0.025	0.000	0.000	0.000	0.000
651	A	699	LYS	1	0.928	0.951	43.055	0.027	0.027	0.000	0.000	0.000	0.000
652	A	700	ASN	0	0.016	0.020	40.584	0.000	0.000	0.000	0.000	0.000	0.000
653	A	701	GLU	-1	-0.869	-0.947	41.969	-0.027	-0.027	0.000	0.000	0.000	0.000
654	A	702	THR	0	0.028	0.026	42.366	-0.001	-0.001	0.000	0.000	0.000	0.000
655	A	703	ALA	0	0.016	-0.005	40.204	0.001	0.001	0.000	0.000	0.000	0.000
656	A	704	ILE	0	-0.010	0.005	42.226	-0.001	-0.001	0.000	0.000	0.000	0.000
657	A	705	PRO	0	-0.024	-0.009	41.731	-0.001	-0.001	0.000	0.000	0.000	0.000
658	A	706	ILE	0	0.016	-0.002	38.371	0.002	0.002	0.000	0.000	0.000	0.000
659	A	707	SER	0	0.010	0.005	41.880	-0.002	-0.002	0.000	0.000	0.000	0.000
660	A	708	GLU	-1	-0.914	-0.940	42.586	-0.041	-0.041	0.000	0.000	0.000	0.000
661	A	709	GLY	0	0.006	-0.003	41.582	0.002	0.002	0.000	0.000	0.000	0.000
662	A	710	GLU	-1	-0.922	-0.956	42.567	-0.024	-0.024	0.000	0.000	0.000	0.000
663	A	711	ILE	0	0.002	-0.002	43.429	-0.002	-0.002	0.000	0.000	0.000	0.000
664	A	712	GLU	-1	-0.790	-0.879	46.212	-0.020	-0.020	0.000	0.000	0.000	0.000
665	A	713	LEU	0	0.002	0.008	46.396	-0.001	-0.001	0.000	0.000	0.000	0.000
666	A	714	THR	0	-0.027	-0.057	50.337	0.001	0.001	0.000	0.000	0.000	0.000
667	A	715	HIS	0	0.014	0.010	52.733	0.001	0.001	0.000	0.000	0.000	0.000
668	A	716	GLU	-1	-0.882	-0.927	53.988	-0.016	-0.016	0.000	0.000	0.000	0.000
669	A	717	GLN	0	-0.019	-0.005	48.786	-0.001	-0.001	0.000	0.000	0.000	0.000
670	A	718	ASN	0	0.040	0.043	49.087	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	719	SER	0	-0.036	-0.030	47.456	0.002	0.002	0.000	0.000	0.000	0.000
672	A	720	PHE	0	0.010	0.004	42.957	-0.001	-0.001	0.000	0.000	0.000	0.000
673	A	721	ASN	0	-0.014	-0.012	36.515	0.005	0.005	0.000	0.000	0.000	0.000
674	A	722	LEU	0	0.007	0.014	37.912	-0.003	-0.003	0.000	0.000	0.000	0.000
675	A	723	THR	0	0.000	-0.012	32.635	0.004	0.004	0.000	0.000	0.000	0.000
676	A	724	PHE	0	0.003	0.002	31.401	-0.002	-0.002	0.000	0.000	0.000	0.000
677	A	725	ASN	0	0.001	0.017	26.889	0.001	0.001	0.000	0.000	0.000	0.000
678	A	726	VAL	0	0.055	0.035	23.441	0.003	0.003	0.000	0.000	0.000	0.000
679	A	727	GLN	0	-0.013	-0.029	24.214	-0.007	-0.007	0.000	0.000	0.000	0.000
680	A	728	ASP	-1	-0.772	-0.858	18.477	-0.191	-0.191	0.000	0.000	0.000	0.000
681	A	729	TYR	0	0.050	0.003	16.545	0.029	0.029	0.000	0.000	0.000	0.000
682	A	730	SER	0	-0.032	-0.020	15.817	-0.009	-0.009	0.000	0.000	0.000	0.000
683	A	731	LEU	0	-0.041	-0.023	16.984	0.032	0.032	0.000	0.000	0.000	0.000
684	A	732	ALA	0	-0.021	0.002	20.244	0.018	0.018	0.000	0.000	0.000	0.000
685	A	733	ASN	0	-0.055	-0.026	16.385	0.021	0.021	0.000	0.000	0.000	0.000
686	A	734	GLN	0	-0.046	-0.015	18.040	0.037	0.037	0.000	0.000	0.000	0.000
687	A	735	VAL	0	0.005	0.002	21.370	0.003	0.003	0.000	0.000	0.000	0.000
688	A	736	GLU	-1	-0.860	-0.893	24.817	0.025	0.025	0.000	0.000	0.000	0.000
689	A	737	TYR	0	0.073	0.005	26.524	-0.006	-0.006	0.000	0.000	0.000	0.000
690	A	738	ALA	0	0.011	0.003	31.464	0.005	0.005	0.000	0.000	0.000	0.000
691	A	739	TYR	0	-0.005	-0.013	35.194	-0.005	-0.005	0.000	0.000	0.000	0.000
692	A	740	MET	0	0.002	0.019	38.292	0.004	0.004	0.000	0.000	0.000	0.000
693	A	741	LEU	0	-0.021	-0.008	42.082	-0.003	-0.003	0.000	0.000	0.000	0.000
694	A	742	LYS	1	0.926	0.959	44.855	0.016	0.016	0.000	0.000	0.000	0.000
695	A	743	GLY	0	0.015	0.001	47.649	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	744	LEU	0	-0.067	-0.023	47.288	0.000	0.000	0.000	0.000	0.000	0.000
697	A	745	GLU	-1	-0.813	-0.884	46.290	0.002	0.002	0.000	0.000	0.000	0.000
698	A	746	ASN	0	-0.053	-0.027	46.736	-0.002	-0.002	0.000	0.000	0.000	0.000
699	A	747	SER	0	-0.039	-0.046	45.182	0.001	0.001	0.000	0.000	0.000	0.000
700	A	748	TRP	0	0.023	0.001	37.727	-0.002	-0.002	0.000	0.000	0.000	0.000
701	A	749	TYR	0	-0.066	-0.037	39.604	0.003	0.003	0.000	0.000	0.000	0.000
702	A	750	THR	0	0.008	-0.006	33.335	-0.004	-0.004	0.000	0.000	0.000	0.000
703	A	751	ILE	0	-0.039	-0.016	32.749	0.000	0.000	0.000	0.000	0.000	0.000
704	A	752	ASN	0	-0.003	-0.009	30.914	-0.003	-0.003	0.000	0.000	0.000	0.000
705	A	753	GLU	-1	-0.965	-0.983	26.929	0.026	0.026	0.000	0.000	0.000	0.000
706	A	754	GLN	0	-0.028	-0.003	28.875	-0.004	-0.004	0.000	0.000	0.000	0.000
707	A	755	ASN	0	-0.025	-0.013	28.677	0.006	0.006	0.000	0.000	0.000	0.000
708	A	756	SER	0	0.033	0.010	30.831	-0.006	-0.006	0.000	0.000	0.000	0.000
709	A	757	VAL	0	-0.013	0.012	34.423	0.004	0.004	0.000	0.000	0.000	0.000
710	A	758	THR	0	-0.050	-0.017	37.980	-0.002	-0.002	0.000	0.000	0.000	0.000
711	A	759	PHE	0	0.011	0.016	41.167	0.003	0.003	0.000	0.000	0.000	0.000
712	A	760	ARG	1	0.893	0.913	42.878	0.008	0.008	0.000	0.000	0.000	0.000
713	A	761	ASN	0	-0.047	-0.026	48.022	0.001	0.001	0.000	0.000	0.000	0.000
714	A	762	ILE	0	0.030	0.032	47.970	0.001	0.001	0.000	0.000	0.000	0.000
715	A	763	PRO	0	0.010	-0.002	51.428	-0.001	-0.001	0.000	0.000	0.000	0.000
716	A	764	PRO	0	0.011	0.014	53.813	-0.001	-0.001	0.000	0.000	0.000	0.000
717	A	765	GLY	0	0.014	0.021	54.679	0.001	0.001	0.000	0.000	0.000	0.000
718	A	766	LYS	1	0.851	0.932	51.834	0.019	0.019	0.000	0.000	0.000	0.000
719	A	767	TYR	0	-0.048	-0.036	48.060	0.002	0.002	0.000	0.000	0.000	0.000
720	A	768	GLU	-1	-0.819	-0.894	43.881	-0.022	-0.022	0.000	0.000	0.000	0.000
721	A	769	PHE	0	0.001	0.013	37.289	0.002	0.002	0.000	0.000	0.000	0.000
722	A	770	LEU	0	-0.008	-0.015	39.888	-0.002	-0.002	0.000	0.000	0.000	0.000
723	A	771	VAL	0	0.004	0.005	33.841	0.003	0.003	0.000	0.000	0.000	0.000
724	A	772	LYS	1	0.803	0.890	33.563	0.006	0.006	0.000	0.000	0.000	0.000
725	A	773	ALA	0	0.021	0.001	28.412	0.002	0.002	0.000	0.000	0.000	0.000
726	A	774	ARG	1	0.758	0.866	28.343	-0.027	-0.027	0.000	0.000	0.000	0.000
727	A	775	LEU	0	0.055	0.031	21.664	-0.003	-0.003	0.000	0.000	0.000	0.000
728	A	776	HIS	0	-0.015	-0.017	21.159	-0.006	-0.006	0.000	0.000	0.000	0.000
729	A	777	ASN	0	-0.043	-0.022	22.491	0.000	0.000	0.000	0.000	0.000	0.000
730	A	778	GLN	0	-0.029	-0.013	24.910	0.001	0.001	0.000	0.000	0.000	0.000
731	A	779	ASP	-1	-0.867	-0.931	28.024	0.030	0.030	0.000	0.000	0.000	0.000
732	A	780	TRP	0	-0.019	-0.011	30.897	-0.004	-0.004	0.000	0.000	0.000	0.000
733	A	781	SER	0	0.021	-0.010	31.580	0.003	0.003	0.000	0.000	0.000	0.000
734	A	782	GLU	-1	-0.881	-0.940	33.406	-0.001	-0.001	0.000	0.000	0.000	0.000
735	A	783	ASP	-1	-0.908	-0.913	33.243	-0.025	-0.025	0.000	0.000	0.000	0.000
736	A	784	THR	0	-0.071	-0.048	35.623	0.003	0.003	0.000	0.000	0.000	0.000
737	A	785	THR	0	-0.034	-0.016	34.265	-0.002	-0.002	0.000	0.000	0.000	0.000
738	A	786	SER	0	-0.054	-0.056	36.952	0.002	0.002	0.000	0.000	0.000	0.000
739	A	787	LEU	0	0.000	0.016	39.975	-0.003	-0.003	0.000	0.000	0.000	0.000
740	A	788	ARG	1	0.810	0.899	41.994	0.031	0.031	0.000	0.000	0.000	0.000
741	A	789	ILE	0	0.034	0.007	43.520	-0.002	-0.002	0.000	0.000	0.000	0.000
742	A	790	HIS	0	-0.094	-0.070	47.474	0.003	0.003	0.000	0.000	0.000	0.000
743	A	791	ILE	0	-0.001	0.021	49.186	-0.001	-0.001	0.000	0.000	0.000	0.000
744	A	792	ASN	0	-0.009	-0.022	52.580	0.002	0.002	0.000	0.000	0.000	0.000
745	A	793	PRO	0	0.010	0.002	55.944	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:PRO)