FMO DATABASE

FMODB ID: 2K11R

Calculation Name: 2RDY-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RDY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KEL0

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	791
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-21951000.642544
FMO2-HF: Nuclear repulsion	21639272.739281
FMO2-HF: Total energy	-311727.903263
FMO2-MP2: Total energy	-312638.761111

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:2:ACE )

Summations of interaction energy for fragment #1(A:2:ACE )

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.
-0.118	0.715	-0.003	-0.322	-0.508	0

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.014

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].
3	A	4	LYS	1	0.866	0.926	3.866	0.509	1.273	-0.003	-0.317	-0.445
4	A	5	ILE	0	-0.014	0.021	6.286	-0.046	-0.046	0.000	0.000	0.000
5	A	6	GLN	0	-0.052	-0.047	8.177	0.182	0.182	0.000	0.000	0.000
6	A	7	PHE	0	0.005	-0.011	11.134	-0.040	-0.040	0.000	0.000	0.000
7	A	8	ASP	-1	-0.837	-0.903	14.453	-0.016	-0.016	0.000	0.000	0.000
8	A	9	PHE	0	-0.009	-0.017	16.458	0.015	0.015	0.000	0.000	0.000
9	A	10	PRO	0	-0.041	0.007	18.529	-0.013	-0.013	0.000	0.000	0.000
10	A	11	ALA	0	-0.004	-0.003	19.942	-0.006	-0.006	0.000	0.000	0.000
11	A	12	SER	0	-0.075	-0.038	21.438	0.016	0.016	0.000	0.000	0.000
12	A	13	PHE	0	-0.035	-0.016	23.672	0.007	0.007	0.000	0.000	0.000
13	A	14	TRP	0	0.091	0.046	22.944	-0.011	-0.011	0.000	0.000	0.000
14	A	15	THR	0	-0.070	-0.070	21.782	-0.012	-0.012	0.000	0.000	0.000
15	A	16	GLU	-1	-0.852	-0.941	19.139	-0.125	-0.125	0.000	0.000	0.000
16	A	17	ALA	0	-0.029	-0.002	18.239	-0.002	-0.002	0.000	0.000	0.000
17	A	18	LEU	0	0.002	-0.010	13.565	-0.028	-0.028	0.000	0.000	0.000
18	A	19	PRO	0	0.013	0.043	15.402	0.034	0.034	0.000	0.000	0.000
19	A	20	ILE	0	0.027	0.056	15.124	-0.020	-0.020	0.000	0.000	0.000
20	A	21	GLY	0	0.041	-0.005	17.399	0.008	0.008	0.000	0.000	0.000
21	A	22	ASN	0	-0.039	-0.004	18.585	-0.010	-0.010	0.000	0.000	0.000
22	A	23	GLY	0	-0.012	-0.014	21.018	0.007	0.007	0.000	0.000	0.000
23	A	24	ASN	0	-0.055	-0.053	23.082	0.006	0.006	0.000	0.000	0.000
24	A	25	LEU	0	-0.059	-0.021	24.366	0.002	0.002	0.000	0.000	0.000
25	A	26	GLY	0	0.047	0.008	22.211	-0.008	-0.008	0.000	0.000	0.000
26	A	27	ALA	0	-0.029	-0.036	21.331	0.012	0.012	0.000	0.000	0.000
27	A	28	MET	0	-0.009	0.020	19.323	-0.014	-0.014	0.000	0.000	0.000
28	A	29	VAL	0	-0.026	-0.023	18.027	0.016	0.016	0.000	0.000	0.000
29	A	30	PHE	0	0.017	0.009	19.064	-0.015	-0.015	0.000	0.000	0.000
30	A	31	GLY	0	0.032	0.018	19.373	-0.002	-0.002	0.000	0.000	0.000
31	A	32	LYS	1	0.901	0.976	20.346	0.032	0.032	0.000	0.000	0.000
32	A	33	VAL	0	0.031	0.024	23.154	0.006	0.006	0.000	0.000	0.000
33	A	34	GLU	-1	-0.911	-0.950	24.812	0.008	0.008	0.000	0.000	0.000
34	A	35	LYS	1	0.916	0.972	28.361	0.016	0.016	0.000	0.000	0.000
35	A	36	GLU	-1	-0.745	-0.867	22.014	-0.030	-0.030	0.000	0.000	0.000
36	A	37	ARG	1	0.773	0.860	25.062	0.055	0.055	0.000	0.000	0.000
37	A	38	ILE	0	-0.015	-0.004	22.674	-0.004	-0.004	0.000	0.000	0.000
38	A	39	ALA	0	0.049	0.026	24.678	0.004	0.004	0.000	0.000	0.000
39	A	40	LEU	0	-0.054	-0.034	24.834	-0.004	-0.004	0.000	0.000	0.000
40	A	41	ASN	0	0.035	0.011	25.803	-0.007	-0.007	0.000	0.000	0.000
41	A	42	GLU	-1	-0.798	-0.849	27.103	-0.038	-0.038	0.000	0.000	0.000
42	A	43	ASP	-1	-0.713	-0.860	27.046	-0.060	-0.060	0.000	0.000	0.000
43	A	44	THR	0	-0.042	-0.032	29.079	0.001	0.001	0.000	0.000	0.000
44	A	45	LEU	0	-0.037	-0.029	32.214	0.004	0.004	0.000	0.000	0.000
45	A	46	TRP	0	0.034	0.023	31.961	-0.003	-0.003	0.000	0.000	0.000
46	A	47	SER	0	-0.008	-0.018	36.236	0.003	0.003	0.000	0.000	0.000
47	A	48	GLY	0	-0.041	-0.025	39.682	-0.001	-0.001	0.000	0.000	0.000
48	A	49	TYR	0	0.016	-0.021	42.754	0.001	0.001	0.000	0.000	0.000
49	A	50	PRO	0	-0.002	-0.006	43.265	-0.001	-0.001	0.000	0.000	0.000
50	A	51	LYS	1	0.847	0.943	44.932	0.034	0.034	0.000	0.000	0.000
51	A	52	ASP	-1	-0.941	-0.964	47.123	-0.027	-0.027	0.000	0.000	0.000
52	A	53	TRP	0	0.014	-0.002	43.181	0.000	0.000	0.000	0.000	0.000
53	A	54	ASN	0	0.008	0.026	48.429	-0.002	-0.002	0.000	0.000	0.000
54	A	55	ASN	0	0.017	-0.013	50.579	0.002	0.002	0.000	0.000	0.000
55	A	56	PRO	0	0.032	0.004	53.418	0.000	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.934	0.985	56.588	0.026	0.026	0.000	0.000	0.000
57	A	58	ALA	0	0.016	0.009	53.430	0.000	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.986	0.990	55.401	0.025	0.025	0.000	0.000	0.000
59	A	60	GLU	-1	-1.000	-0.998	57.205	-0.022	-0.022	0.000	0.000	0.000
60	A	61	VAL	0	-0.036	-0.019	56.911	0.001	0.001	0.000	0.000	0.000
61	A	62	LEU	0	0.016	0.027	54.421	0.000	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.016	-0.014	57.504	-0.001	-0.001	0.000	0.000	0.000
63	A	64	LYS	1	1.013	1.013	60.547	0.025	0.025	0.000	0.000	0.000
64	A	65	VAL	0	0.029	-0.005	54.914	0.000	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.897	0.937	53.884	0.031	0.031	0.000	0.000	0.000
66	A	67	GLU	-1	-0.960	-0.969	58.293	-0.024	-0.024	0.000	0.000	0.000
67	A	68	LEU	0	-0.066	-0.034	59.283	0.000	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.003	0.009	53.798	0.000	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.005	0.019	57.869	0.000	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.058	-0.036	60.213	0.001	0.001	0.000	0.000	0.000
71	A	72	GLU	-1	-0.933	-0.961	58.630	-0.030	-0.030	0.000	0.000	0.000
72	A	73	LYS	1	0.838	0.931	59.673	0.025	0.025	0.000	0.000	0.000
73	A	74	TYR	0	0.057	-0.004	54.728	0.000	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.912	-0.945	55.635	-0.031	-0.031	0.000	0.000	0.000
75	A	76	GLU	-1	-0.942	-0.988	57.054	-0.026	-0.026	0.000	0.000	0.000
76	A	77	ALA	0	-0.003	0.002	55.819	0.000	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.739	-0.868	52.181	-0.039	-0.039	0.000	0.000	0.000
78	A	79	GLN	0	-0.062	-0.025	53.639	0.000	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.021	0.011	56.012	0.000	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.040	-0.045	51.857	0.000	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.865	0.922	50.288	0.036	0.036	0.000	0.000	0.000
82	A	83	ASP	-1	-0.883	-0.941	53.181	-0.028	-0.028	0.000	0.000	0.000
83	A	84	MET	0	-0.120	-0.060	51.894	0.001	0.001	0.000	0.000	0.000
84	A	85	MET	0	-0.087	0.006	48.670	-0.001	-0.001	0.000	0.000	0.000
85	A	86	GLY	0	0.067	0.040	48.031	0.002	0.002	0.000	0.000	0.000
86	A	87	PRO	0	-0.013	0.016	45.753	0.000	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.018	-0.023	42.383	-0.003	-0.003	0.000	0.000	0.000
88	A	89	THR	0	0.006	0.012	38.416	0.001	0.001	0.000	0.000	0.000
89	A	90	GLN	0	-0.051	0.002	39.599	0.001	0.001	0.000	0.000	0.000
90	A	91	SER	0	0.052	0.005	36.343	-0.005	-0.005	0.000	0.000	0.000
91	A	92	TYR	0	-0.061	-0.018	27.245	0.005	0.005	0.000	0.000	0.000
92	A	93	LEU	0	-0.023	-0.034	33.340	0.000	0.000	0.000	0.000	0.000
93	A	94	PRO	0	-0.038	0.016	30.721	-0.002	-0.002	0.000	0.000	0.000
94	A	95	PHE	0	0.023	-0.005	30.210	0.006	0.006	0.000	0.000	0.000
95	A	96	GLY	0	-0.002	0.006	30.611	0.005	0.005	0.000	0.000	0.000
96	A	97	ASP	-1	-0.842	-0.896	28.968	-0.047	-0.047	0.000	0.000	0.000
97	A	98	LEU	0	-0.013	0.000	25.679	0.006	0.006	0.000	0.000	0.000
98	A	99	ASN	0	-0.040	-0.032	27.716	-0.003	-0.003	0.000	0.000	0.000
99	A	100	ILE	0	0.016	-0.001	25.237	0.004	0.004	0.000	0.000	0.000
100	A	101	PHE	0	-0.064	-0.051	28.686	-0.003	-0.003	0.000	0.000	0.000
101	A	102	MET	0	0.015	0.000	26.555	0.003	0.003	0.000	0.000	0.000
102	A	103	ASP	-1	-0.916	-0.971	29.994	0.025	0.025	0.000	0.000	0.000
103	A	104	HIS	0	-0.012	0.019	26.584	0.004	0.004	0.000	0.000	0.000
104	A	105	GLY	0	0.010	0.018	30.899	0.001	0.001	0.000	0.000	0.000
105	A	106	GLN	0	0.048	0.006	28.442	0.004	0.004	0.000	0.000	0.000
106	A	107	VAL	0	-0.049	-0.022	27.419	-0.002	-0.002	0.000	0.000	0.000
107	A	108	VAL	0	-0.003	0.001	22.740	0.005	0.005	0.000	0.000	0.000
108	A	109	ALA	0	-0.067	-0.037	24.000	-0.004	-0.004	0.000	0.000	0.000
109	A	110	PRO	0	-0.017	-0.028	22.560	-0.002	-0.002	0.000	0.000	0.000
110	A	111	HIS	0	0.010	0.001	17.487	0.008	0.008	0.000	0.000	0.000
111	A	112	TYR	0	-0.045	-0.037	17.596	0.017	0.017	0.000	0.000	0.000
112	A	113	HIS	0	-0.010	-0.019	10.050	-0.034	-0.034	0.000	0.000	0.000
113	A	114	ARG	1	0.773	0.881	14.112	0.116	0.116	0.000	0.000	0.000
114	A	115	GLU	-1	-0.802	-0.884	8.743	0.318	0.318	0.000	0.000	0.000
115	A	116	LEU	0	0.044	0.021	10.181	0.063	0.063	0.000	0.000	0.000
116	A	117	ASP	-1	-0.830	-0.880	5.325	0.387	0.387	0.000	0.000	0.000
117	A	118	LEU	0	0.031	0.006	6.530	0.116	0.116	0.000	0.000	0.000
118	A	119	SER	0	-0.059	-0.030	4.489	0.104	0.173	0.000	-0.005	-0.063
119	A	120	THR	0	-0.019	-0.021	6.546	0.065	0.065	0.000	0.000	0.000
120	A	121	GLY	0	0.023	0.009	9.511	-0.005	-0.005	0.000	0.000	0.000
121	A	122	ILE	0	-0.080	-0.035	10.733	0.008	0.008	0.000	0.000	0.000
122	A	123	VAL	0	0.003	0.003	11.317	-0.006	-0.006	0.000	0.000	0.000
123	A	124	THR	0	0.023	0.009	11.861	0.018	0.018	0.000	0.000	0.000
124	A	125	VAL	0	-0.054	-0.026	13.961	-0.026	-0.026	0.000	0.000	0.000
125	A	126	THR	0	-0.012	-0.014	15.149	0.026	0.026	0.000	0.000	0.000
126	A	127	TYR	0	-0.002	-0.018	17.593	-0.012	-0.012	0.000	0.000	0.000
127	A	128	THR	0	0.017	0.004	20.535	0.009	0.009	0.000	0.000	0.000
128	A	129	ILE	0	0.038	0.031	23.429	-0.007	-0.007	0.000	0.000	0.000
129	A	130	GLY	0	-0.004	0.005	27.122	0.002	0.002	0.000	0.000	0.000
130	A	131	GLY	0	-0.040	-0.026	27.047	0.000	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.051	-0.017	26.519	0.008	0.008	0.000	0.000	0.000
132	A	133	GLN	0	-0.010	-0.006	18.511	0.008	0.008	0.000	0.000	0.000
133	A	134	TYR	0	-0.022	-0.038	22.294	0.001	0.001	0.000	0.000	0.000
134	A	135	THR	0	-0.044	-0.035	17.749	0.008	0.008	0.000	0.000	0.000
135	A	136	ARG	1	0.865	0.906	18.064	-0.034	-0.034	0.000	0.000	0.000
136	A	137	GLU	-1	-0.833	-0.871	14.902	0.195	0.195	0.000	0.000	0.000
137	A	138	LEU	0	-0.032	-0.030	16.435	-0.010	-0.010	0.000	0.000	0.000
138	A	139	PHE	0	0.060	0.029	15.687	-0.006	-0.006	0.000	0.000	0.000
139	A	140	VAL	0	-0.003	0.014	17.481	0.009	0.009	0.000	0.000	0.000
140	A	141	THR	0	0.019	0.028	19.087	-0.009	-0.009	0.000	0.000	0.000
141	A	142	TYR	0	0.032	0.009	20.192	-0.002	-0.002	0.000	0.000	0.000
142	A	143	PRO	0	-0.071	-0.028	20.623	0.001	0.001	0.000	0.000	0.000
143	A	144	ASP	-1	-0.853	-0.922	23.334	0.031	0.031	0.000	0.000	0.000
144	A	145	ARG	1	0.904	0.962	24.862	0.011	0.011	0.000	0.000	0.000
145	A	146	ALA	0	0.038	0.008	24.112	0.000	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.015	0.025	21.945	0.001	0.001	0.000	0.000	0.000
147	A	148	VAL	0	-0.033	-0.028	20.679	0.006	0.006	0.000	0.000	0.000
148	A	149	VAL	0	0.028	0.013	20.683	-0.001	-0.001	0.000	0.000	0.000
149	A	150	ARG	1	0.790	0.887	20.003	-0.085	-0.085	0.000	0.000	0.000
150	A	151	LEU	0	0.010	-0.004	21.057	0.004	0.004	0.000	0.000	0.000
151	A	152	THR	0	0.012	0.021	21.230	-0.001	-0.001	0.000	0.000	0.000
152	A	153	ALA	0	0.070	0.040	23.570	-0.002	-0.002	0.000	0.000	0.000
153	A	154	SER	0	-0.005	0.001	23.791	0.000	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.886	0.961	25.502	-0.057	-0.057	0.000	0.000	0.000
155	A	156	GLU	-1	-0.926	-0.977	29.305	0.055	0.055	0.000	0.000	0.000
156	A	157	GLY	0	0.001	-0.004	31.758	-0.003	-0.003	0.000	0.000	0.000
157	A	158	PHE	0	-0.060	-0.035	29.931	-0.004	-0.004	0.000	0.000	0.000
158	A	159	LEU	0	0.033	0.040	26.431	-0.001	-0.001	0.000	0.000	0.000
159	A	160	SER	0	0.016	0.015	29.935	-0.001	-0.001	0.000	0.000	0.000
160	A	161	PHE	0	0.011	0.000	28.991	-0.001	-0.001	0.000	0.000	0.000
161	A	162	ARG	1	0.903	0.970	32.002	-0.001	-0.001	0.000	0.000	0.000
162	A	163	ALA	0	-0.008	0.001	30.377	-0.002	-0.002	0.000	0.000	0.000
163	A	164	LYS	1	0.874	0.953	32.111	0.007	0.007	0.000	0.000	0.000
164	A	165	LEU	0	-0.025	0.000	30.959	-0.001	-0.001	0.000	0.000	0.000
165	A	166	ASP	-1	-0.915	-0.962	33.310	-0.019	-0.019	0.000	0.000	0.000
166	A	167	SER	0	-0.016	-0.032	33.745	-0.003	-0.003	0.000	0.000	0.000
167	A	168	LEU	0	0.043	0.037	34.301	0.002	0.002	0.000	0.000	0.000
168	A	169	LEU	0	-0.009	0.008	35.786	0.001	0.001	0.000	0.000	0.000
169	A	170	ARG	1	0.910	0.957	38.841	0.025	0.025	0.000	0.000	0.000
170	A	171	HIS	0	-0.054	-0.036	39.100	0.001	0.001	0.000	0.000	0.000
171	A	172	VAL	0	-0.006	0.010	41.632	0.001	0.001	0.000	0.000	0.000
172	A	173	SER	0	0.030	0.004	39.941	-0.001	-0.001	0.000	0.000	0.000
173	A	174	SER	0	-0.063	-0.029	40.533	0.001	0.001	0.000	0.000	0.000
174	A	175	VAL	0	0.046	0.028	40.367	0.000	0.000	0.000	0.000	0.000
175	A	176	GLY	0	-0.019	-0.006	40.350	-0.001	-0.001	0.000	0.000	0.000
176	A	177	ALA	0	-0.050	-0.031	40.785	0.001	0.001	0.000	0.000	0.000
177	A	178	GLU	-1	-0.920	-0.976	37.925	0.016	0.016	0.000	0.000	0.000
178	A	179	HIS	0	-0.006	0.003	35.473	-0.001	-0.001	0.000	0.000	0.000
179	A	180	TYR	0	0.041	0.021	35.206	-0.001	-0.001	0.000	0.000	0.000
180	A	181	THR	0	-0.073	-0.040	35.475	-0.001	-0.001	0.000	0.000	0.000
181	A	182	ILE	0	0.045	0.022	34.748	0.001	0.001	0.000	0.000	0.000
182	A	183	SER	0	-0.043	-0.016	37.549	0.000	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.063	0.025	39.748	0.001	0.001	0.000	0.000	0.000
184	A	185	THR	0	-0.026	-0.001	41.385	0.000	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.009	0.009	39.023	0.000	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.026	-0.012	39.879	0.002	0.002	0.000	0.000	0.000
187	A	188	GLU	-1	-0.794	-0.910	42.493	-0.025	-0.025	0.000	0.000	0.000
188	A	189	HIS	0	-0.050	-0.032	43.953	0.000	0.000	0.000	0.000	0.000
189	A	190	VAL	0	-0.002	0.007	38.837	0.001	0.001	0.000	0.000	0.000
190	A	191	SER	0	-0.057	-0.058	41.684	-0.001	-0.001	0.000	0.000	0.000
191	A	192	PRO	0	0.052	0.036	39.216	-0.001	-0.001	0.000	0.000	0.000
192	A	193	SER	0	0.008	0.008	36.324	0.003	0.003	0.000	0.000	0.000
193	A	194	TYR	0	0.001	0.003	38.105	0.001	0.001	0.000	0.000	0.000
194	A	195	TYR	0	-0.090	-0.069	40.736	0.001	0.001	0.000	0.000	0.000
195	A	196	ASP	-1	-0.964	-0.983	44.028	-0.036	-0.036	0.000	0.000	0.000
196	A	197	GLU	-1	-0.783	-0.847	45.867	-0.033	-0.033	0.000	0.000	0.000
197	A	198	GLU	-1	-0.927	-0.980	47.792	-0.025	-0.025	0.000	0.000	0.000
198	A	199	ASN	0	-0.044	-0.022	48.838	0.000	0.000	0.000	0.000	0.000
199	A	200	PRO	0	0.069	0.046	43.903	0.000	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.002	0.011	41.837	-0.002	-0.002	0.000	0.000	0.000
201	A	202	ARG	1	0.820	0.905	44.379	0.033	0.033	0.000	0.000	0.000
202	A	203	TYR	0	0.038	0.013	41.344	-0.001	-0.001	0.000	0.000	0.000
203	A	204	GLY	0	0.073	0.056	46.898	0.001	0.001	0.000	0.000	0.000
204	A	205	HIS	0	-0.042	-0.022	49.391	0.000	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.003	-0.025	49.644	0.000	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.898	-0.950	50.736	-0.012	-0.012	0.000	0.000	0.000
207	A	208	MET	0	-0.099	-0.055	52.706	0.000	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.069	-0.012	46.687	-0.001	-0.001	0.000	0.000	0.000
209	A	210	GLN	0	0.009	-0.010	47.294	0.001	0.001	0.000	0.000	0.000
210	A	211	GLY	0	-0.022	0.012	43.639	-0.001	-0.001	0.000	0.000	0.000
211	A	212	MET	0	-0.030	0.004	37.205	0.002	0.002	0.000	0.000	0.000
212	A	213	THR	0	0.005	0.005	41.115	0.000	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.019	-0.004	35.948	-0.001	-0.001	0.000	0.000	0.000
214	A	215	HIS	0	0.008	-0.003	35.986	0.002	0.002	0.000	0.000	0.000
215	A	216	GLY	0	0.083	0.045	33.105	-0.002	-0.002	0.000	0.000	0.000
216	A	217	ARG	1	0.743	0.870	32.611	0.004	0.004	0.000	0.000	0.000
217	A	218	LEU	0	0.036	0.014	29.210	0.000	0.000	0.000	0.000	0.000
218	A	219	ALA	0	-0.004	-0.007	30.856	0.001	0.001	0.000	0.000	0.000
219	A	220	ALA	0	0.016	-0.006	30.140	0.001	0.001	0.000	0.000	0.000
220	A	221	VAL	0	0.010	0.019	29.299	-0.001	-0.001	0.000	0.000	0.000
221	A	222	ASN	0	-0.027	-0.019	29.553	0.002	0.002	0.000	0.000	0.000
222	A	223	GLU	-1	-0.843	-0.899	27.146	0.078	0.078	0.000	0.000	0.000
223	A	224	GLY	0	0.076	0.021	31.187	0.003	0.003	0.000	0.000	0.000
224	A	225	GLY	0	0.033	0.020	34.069	-0.002	-0.002	0.000	0.000	0.000
225	A	226	SER	0	-0.114	-0.053	36.182	-0.002	-0.002	0.000	0.000	0.000
226	A	227	LEU	0	0.046	0.021	34.260	0.000	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.913	0.965	37.229	-0.014	-0.014	0.000	0.000	0.000
228	A	229	VAL	0	0.021	0.017	38.113	0.000	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.808	-0.887	39.638	0.006	0.006	0.000	0.000	0.000
230	A	231	ALA	0	0.005	-0.009	40.639	-0.001	-0.001	0.000	0.000	0.000
231	A	232	ASP	-1	-0.947	-0.974	39.719	-0.001	-0.001	0.000	0.000	0.000
232	A	233	GLY	0	-0.034	-0.024	36.464	-0.001	-0.001	0.000	0.000	0.000
233	A	234	LEU	0	-0.046	-0.031	32.499	0.002	0.002	0.000	0.000	0.000
234	A	235	HIS	0	-0.036	-0.032	34.633	0.001	0.001	0.000	0.000	0.000
235	A	236	VAL	0	0.009	0.012	31.240	0.001	0.001	0.000	0.000	0.000
236	A	237	MET	0	-0.025	-0.014	34.047	0.000	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.045	0.007	34.663	0.000	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.032	-0.004	31.244	0.002	0.002	0.000	0.000	0.000
239	A	240	THR	0	0.000	-0.010	27.760	-0.001	-0.001	0.000	0.000	0.000
240	A	241	CYS	0	-0.021	-0.014	25.754	0.009	0.009	0.000	0.000	0.000
241	A	242	ALA	0	0.022	0.014	26.099	-0.006	-0.006	0.000	0.000	0.000
242	A	243	THR	0	0.000	0.018	23.873	0.009	0.009	0.000	0.000	0.000
243	A	244	LEU	0	-0.025	-0.005	25.396	-0.004	-0.004	0.000	0.000	0.000
244	A	245	TYR	0	0.042	0.006	24.664	0.003	0.003	0.000	0.000	0.000
245	A	246	PHE	0	0.036	0.010	26.535	-0.001	-0.001	0.000	0.000	0.000
246	A	247	SER	0	0.023	0.015	27.243	-0.002	-0.002	0.000	0.000	0.000
247	A	248	ALA	0	0.025	0.012	29.710	0.001	0.001	0.000	0.000	0.000
248	A	249	SER	0	0.011	0.001	31.199	0.000	0.000	0.000	0.000	0.000
249	A	250	THR	0	0.018	-0.003	33.751	0.002	0.002	0.000	0.000	0.000
250	A	251	SER	0	-0.004	-0.026	36.507	0.001	0.001	0.000	0.000	0.000
251	A	252	PHE	0	0.012	0.011	35.314	0.001	0.001	0.000	0.000	0.000
252	A	253	ASP	-1	-0.849	-0.893	37.200	-0.024	-0.024	0.000	0.000	0.000
253	A	254	PRO	0	-0.013	-0.020	34.527	-0.001	-0.001	0.000	0.000	0.000
254	A	255	SER	0	-0.087	-0.078	36.602	-0.001	-0.001	0.000	0.000	0.000
255	A	256	THR	0	-0.001	-0.005	39.228	0.000	0.000	0.000	0.000	0.000
256	A	257	GLY	0	-0.025	-0.003	39.110	-0.001	-0.001	0.000	0.000	0.000
257	A	258	ALA	0	0.041	0.002	40.181	-0.001	-0.001	0.000	0.000	0.000
258	A	259	SER	0	0.014	0.041	41.292	0.001	0.001	0.000	0.000	0.000
259	A	260	CYS	0	0.008	0.006	42.121	0.002	0.002	0.000	0.000	0.000
260	A	261	LEU	0	0.015	-0.001	43.474	0.000	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.929	-0.976	45.144	-0.011	-0.011	0.000	0.000	0.000
262	A	263	ARG	1	0.856	0.957	34.451	0.026	0.026	0.000	0.000	0.000
263	A	264	ASP	-1	-0.769	-0.870	41.393	-0.011	-0.011	0.000	0.000	0.000
264	A	265	PRO	0	-0.017	-0.019	37.328	0.001	0.001	0.000	0.000	0.000
265	A	266	SER	0	-0.022	-0.043	37.151	0.002	0.002	0.000	0.000	0.000
266	A	267	LEU	0	0.003	-0.009	38.479	0.003	0.003	0.000	0.000	0.000
267	A	268	ARG	1	0.922	0.968	33.691	0.018	0.018	0.000	0.000	0.000
268	A	269	THR	0	0.069	0.043	33.124	0.003	0.003	0.000	0.000	0.000
269	A	270	ILE	0	-0.046	-0.028	33.702	0.003	0.003	0.000	0.000	0.000
270	A	271	GLU	-1	-0.976	-0.984	33.914	0.006	0.006	0.000	0.000	0.000
271	A	272	THR	0	0.033	0.022	29.393	0.002	0.002	0.000	0.000	0.000
272	A	273	ILE	0	-0.019	-0.018	29.922	0.004	0.004	0.000	0.000	0.000
273	A	274	LYS	1	0.928	0.959	31.930	-0.004	-0.004	0.000	0.000	0.000
274	A	275	ALA	0	-0.026	-0.002	31.497	0.004	0.004	0.000	0.000	0.000
275	A	276	ILE	0	0.022	0.012	24.627	0.005	0.005	0.000	0.000	0.000
276	A	277	CYS	0	-0.055	-0.026	28.516	0.006	0.006	0.000	0.000	0.000
277	A	278	LYS	1	0.871	0.945	30.687	-0.017	-0.017	0.000	0.000	0.000
278	A	279	ARG	1	0.869	0.955	26.341	-0.032	-0.032	0.000	0.000	0.000
279	A	280	GLY	0	0.022	0.019	26.708	0.001	0.001	0.000	0.000	0.000
280	A	281	TYR	0	0.005	-0.044	17.926	-0.010	-0.010	0.000	0.000	0.000
281	A	282	LYS	1	0.989	0.977	20.553	-0.126	-0.126	0.000	0.000	0.000
282	A	283	GLU	-1	-0.860	-0.918	20.559	0.062	0.062	0.000	0.000	0.000
283	A	284	ILE	0	0.006	-0.002	21.160	-0.001	-0.001	0.000	0.000	0.000
284	A	285	VAL	0	0.020	0.020	16.024	-0.007	-0.007	0.000	0.000	0.000
285	A	286	ASN	0	-0.005	-0.012	17.087	0.018	0.018	0.000	0.000	0.000
286	A	287	ARG	1	0.838	0.905	17.996	-0.041	-0.041	0.000	0.000	0.000
287	A	288	HIS	0	0.000	0.002	13.861	-0.013	-0.013	0.000	0.000	0.000
288	A	289	LEU	0	0.012	0.007	11.811	-0.016	-0.016	0.000	0.000	0.000
289	A	290	GLU	-1	-0.978	-0.981	14.312	0.051	0.051	0.000	0.000	0.000
290	A	291	ASP	-1	-0.810	-0.918	16.688	-0.045	-0.045	0.000	0.000	0.000
291	A	292	TYR	0	-0.020	-0.028	9.774	0.000	0.000	0.000	0.000	0.000
292	A	293	THR	0	-0.034	-0.028	11.460	-0.024	-0.024	0.000	0.000	0.000
293	A	294	LYS	1	0.905	0.951	12.858	-0.034	-0.034	0.000	0.000	0.000
294	A	295	LEU	0	-0.016	0.007	15.294	-0.011	-0.011	0.000	0.000	0.000
295	A	296	PHE	0	0.052	0.019	6.722	0.002	0.002	0.000	0.000	0.000
296	A	297	ASN	0	0.016	0.012	9.475	-0.107	-0.107	0.000	0.000	0.000
297	A	298	ARG	1	0.713	0.843	11.468	0.108	0.108	0.000	0.000	0.000
298	A	299	VAL	0	-0.001	0.005	12.847	0.010	0.010	0.000	0.000	0.000
299	A	300	SER	0	-0.067	-0.020	8.850	-0.051	-0.051	0.000	0.000	0.000
300	A	301	LEU	0	-0.005	-0.011	9.563	0.094	0.094	0.000	0.000	0.000
301	A	302	HIS	0	0.034	0.046	8.626	-0.229	-0.229	0.000	0.000	0.000
302	A	303	LEU	0	0.010	-0.003	10.248	0.118	0.118	0.000	0.000	0.000
303	A	304	GLY	0	0.018	-0.001	10.533	0.073	0.073	0.000	0.000	0.000
304	A	305	GLU	-1	-0.975	-0.988	8.397	-0.210	-0.210	0.000	0.000	0.000
305	A	306	SER	0	-0.038	-0.032	7.808	-0.022	-0.022	0.000	0.000	0.000
306	A	307	ILE	0	-0.039	-0.023	9.466	0.110	0.110	0.000	0.000	0.000
307	A	308	ALA	0	-0.033	0.000	10.624	0.062	0.062	0.000	0.000	0.000
308	A	309	PRO	0	-0.022	-0.005	10.372	0.006	0.006	0.000	0.000	0.000
309	A	310	ALA	0	0.017	-0.011	7.281	-0.049	-0.049	0.000	0.000	0.000
310	A	311	ASP	-1	-0.927	-0.960	8.184	0.017	0.017	0.000	0.000	0.000
311	A	312	MET	0	-0.039	0.014	10.855	-0.028	-0.028	0.000	0.000	0.000
312	A	313	SER	0	0.010	0.019	11.053	-0.056	-0.056	0.000	0.000	0.000
313	A	314	THR	0	0.028	-0.001	10.648	-0.022	-0.022	0.000	0.000	0.000
314	A	315	ASP	-1	-0.828	-0.919	12.917	-0.181	-0.181	0.000	0.000	0.000
315	A	316	GLN	0	-0.077	-0.065	15.938	0.009	0.009	0.000	0.000	0.000
316	A	317	ARG	1	0.878	0.925	7.112	1.072	1.072	0.000	0.000	0.000
317	A	318	ILE	0	-0.002	-0.010	14.379	0.001	0.001	0.000	0.000	0.000
318	A	319	LYS	1	0.896	0.952	16.398	0.157	0.157	0.000	0.000	0.000
319	A	320	GLU	-1	-0.873	-0.927	17.641	-0.117	-0.117	0.000	0.000	0.000
320	A	321	TYR	0	-0.046	-0.026	14.764	0.015	0.015	0.000	0.000	0.000
321	A	322	GLY	0	0.055	0.036	17.170	0.011	0.011	0.000	0.000	0.000
322	A	323	SER	0	0.022	-0.015	15.896	-0.043	-0.043	0.000	0.000	0.000
323	A	324	ARG	1	0.917	0.970	16.666	0.186	0.186	0.000	0.000	0.000
324	A	325	ASP	-1	-0.738	-0.835	11.177	-0.626	-0.626	0.000	0.000	0.000
325	A	326	LEU	0	0.055	0.011	12.317	-0.069	-0.069	0.000	0.000	0.000
326	A	327	GLY	0	0.056	0.028	8.467	-0.081	-0.081	0.000	0.000	0.000
327	A	328	LEU	0	-0.072	-0.026	8.678	-0.280	-0.280	0.000	0.000	0.000
328	A	329	VAL	0	-0.001	0.003	10.922	-0.002	-0.002	0.000	0.000	0.000
329	A	330	GLU	-1	-0.900	-0.950	6.398	-1.714	-1.714	0.000	0.000	0.000
330	A	331	LEU	0	-0.011	-0.009	6.797	-0.013	-0.013	0.000	0.000	0.000
331	A	332	LEU	0	-0.007	-0.006	9.006	0.154	0.154	0.000	0.000	0.000
332	A	333	PHE	0	-0.010	-0.006	11.750	0.082	0.082	0.000	0.000	0.000
333	A	334	GLN	0	0.071	0.025	8.132	0.201	0.201	0.000	0.000	0.000
334	A	335	TYR	0	-0.014	-0.003	10.925	0.099	0.099	0.000	0.000	0.000
335	A	336	GLY	0	0.055	0.032	12.326	0.089	0.089	0.000	0.000	0.000
336	A	337	ARG	1	0.762	0.868	11.978	0.399	0.399	0.000	0.000	0.000
337	A	338	TYR	0	-0.049	-0.072	11.392	0.068	0.068	0.000	0.000	0.000
338	A	339	LEU	0	0.016	0.005	13.415	0.070	0.070	0.000	0.000	0.000
339	A	340	MET	0	-0.012	0.029	16.658	0.041	0.041	0.000	0.000	0.000
340	A	341	ILE	0	-0.046	-0.022	13.707	0.036	0.036	0.000	0.000	0.000
341	A	342	ALA	0	-0.041	-0.023	16.492	0.030	0.030	0.000	0.000	0.000
342	A	343	SER	0	-0.062	-0.044	18.312	0.023	0.023	0.000	0.000	0.000
343	A	344	SER	0	0.040	0.044	21.168	0.014	0.014	0.000	0.000	0.000
344	A	345	ARG	1	0.831	0.904	19.262	0.063	0.063	0.000	0.000	0.000
345	A	346	PRO	0	-0.006	-0.019	23.273	0.004	0.004	0.000	0.000	0.000
346	A	347	GLY	0	-0.039	-0.019	26.504	0.005	0.005	0.000	0.000	0.000
347	A	348	THR	0	-0.101	-0.036	25.535	0.002	0.002	0.000	0.000	0.000
348	A	349	GLN	0	-0.001	-0.017	28.260	0.000	0.000	0.000	0.000	0.000
349	A	350	PRO	0	0.000	0.006	27.024	-0.006	-0.006	0.000	0.000	0.000
350	A	351	ALA	0	0.035	0.030	23.610	0.003	0.003	0.000	0.000	0.000
351	A	352	ASN	0	0.018	0.013	25.662	-0.004	-0.004	0.000	0.000	0.000
352	A	353	LEU	0	-0.031	0.003	26.535	-0.011	-0.011	0.000	0.000	0.000
353	A	354	GLN	0	-0.034	-0.036	25.132	-0.008	-0.008	0.000	0.000	0.000
354	A	355	GLY	0	0.029	0.014	22.929	-0.008	-0.008	0.000	0.000	0.000
355	A	356	ILE	0	0.006	0.013	21.747	0.011	0.011	0.000	0.000	0.000
356	A	357	TRP	0	-0.050	-0.010	18.922	0.003	0.003	0.000	0.000	0.000
357	A	358	ASN	0	0.021	-0.016	24.496	-0.008	-0.008	0.000	0.000	0.000
358	A	359	GLU	-1	-0.821	-0.900	27.721	-0.062	-0.062	0.000	0.000	0.000
359	A	360	GLU	-1	-0.884	-0.948	29.557	-0.065	-0.065	0.000	0.000	0.000
360	A	361	THR	0	-0.020	-0.023	32.703	-0.001	-0.001	0.000	0.000	0.000
361	A	362	ARG	1	0.819	0.899	35.992	0.045	0.045	0.000	0.000	0.000
362	A	363	ALA	0	0.035	0.036	31.500	-0.001	-0.001	0.000	0.000	0.000
363	A	364	PRO	0	0.028	0.005	30.929	0.004	0.004	0.000	0.000	0.000
364	A	365	TRP	0	0.001	-0.006	30.560	-0.003	-0.003	0.000	0.000	0.000
365	A	366	SER	0	0.004	-0.006	35.083	0.000	0.000	0.000	0.000	0.000
366	A	367	SER	0	-0.012	-0.010	29.669	-0.001	-0.001	0.000	0.000	0.000
367	A	368	ASN	0	-0.013	-0.016	31.330	-0.004	-0.004	0.000	0.000	0.000
368	A	369	TYR	0	-0.028	-0.034	29.341	-0.004	-0.004	0.000	0.000	0.000
369	A	370	THR	0	0.005	0.005	32.296	0.006	0.006	0.000	0.000	0.000
370	A	371	LEU	0	-0.051	-0.035	32.835	-0.006	-0.006	0.000	0.000	0.000
371	A	372	ASN	0	0.000	0.011	35.107	-0.002	-0.002	0.000	0.000	0.000
372	A	373	ILE	0	-0.024	-0.017	30.104	-0.002	-0.002	0.000	0.000	0.000
373	A	374	ASN	0	-0.016	-0.018	29.099	0.001	0.001	0.000	0.000	0.000
374	A	375	ALA	0	0.031	0.018	28.127	-0.008	-0.008	0.000	0.000	0.000
375	A	376	GLU	-1	-0.828	-0.936	28.366	-0.092	-0.092	0.000	0.000	0.000
376	A	377	MET	0	-0.068	-0.020	25.159	-0.010	-0.010	0.000	0.000	0.000
377	A	378	ASN	0	-0.022	-0.031	23.908	-0.024	-0.024	0.000	0.000	0.000
378	A	379	TYR	0	-0.012	-0.025	23.058	-0.012	-0.012	0.000	0.000	0.000
379	A	380	TRP	0	-0.018	0.005	24.094	-0.001	-0.001	0.000	0.000	0.000
380	A	381	PRO	0	0.001	-0.003	19.110	0.002	0.002	0.000	0.000	0.000
381	A	382	ALA	0	0.015	0.013	20.492	-0.006	-0.006	0.000	0.000	0.000
382	A	383	GLU	-1	-0.757	-0.863	21.800	-0.091	-0.091	0.000	0.000	0.000
383	A	384	THR	0	0.070	0.032	21.733	-0.004	-0.004	0.000	0.000	0.000
384	A	385	CYS	0	-0.014	0.002	16.735	-0.019	-0.019	0.000	0.000	0.000
385	A	386	ASN	0	0.004	-0.015	17.172	-0.003	-0.003	0.000	0.000	0.000
386	A	387	LEU	0	0.001	0.001	16.136	0.003	0.003	0.000	0.000	0.000
387	A	388	ALA	0	0.097	0.054	20.020	0.005	0.005	0.000	0.000	0.000
388	A	389	GLU	-1	-0.840	-0.892	21.951	-0.071	-0.071	0.000	0.000	0.000
389	A	390	LEU	0	-0.010	-0.007	18.804	0.009	0.009	0.000	0.000	0.000
390	A	391	HIS	0	0.061	0.030	23.249	-0.004	-0.004	0.000	0.000	0.000
391	A	392	LYS	1	0.933	0.962	26.000	0.057	0.057	0.000	0.000	0.000
392	A	393	PRO	0	-0.009	0.020	25.951	0.005	0.005	0.000	0.000	0.000
393	A	394	LEU	0	0.031	0.026	28.359	0.004	0.004	0.000	0.000	0.000
394	A	395	ILE	0	-0.001	-0.003	29.817	0.005	0.005	0.000	0.000	0.000
395	A	396	HIS	0	-0.015	-0.003	31.952	0.002	0.002	0.000	0.000	0.000
396	A	397	PHE	0	-0.017	-0.012	32.631	0.004	0.004	0.000	0.000	0.000
397	A	398	ILE	0	0.005	-0.006	32.958	0.003	0.003	0.000	0.000	0.000
398	A	399	GLU	-1	-0.911	-0.965	36.015	-0.039	-0.039	0.000	0.000	0.000
399	A	400	ARG	1	0.823	0.908	35.625	0.048	0.048	0.000	0.000	0.000
400	A	401	LEU	0	-0.009	0.006	36.439	0.002	0.002	0.000	0.000	0.000
401	A	402	ALA	0	0.029	0.018	40.067	0.002	0.002	0.000	0.000	0.000
402	A	403	ALA	0	-0.053	-0.023	42.130	0.002	0.002	0.000	0.000	0.000
403	A	404	ASN	0	-0.047	-0.036	41.835	0.004	0.004	0.000	0.000	0.000
404	A	405	GLY	0	0.044	0.003	43.805	0.001	0.001	0.000	0.000	0.000
405	A	406	LYS	1	0.924	0.974	45.120	0.032	0.032	0.000	0.000	0.000
406	A	407	LYS	1	0.964	0.986	48.109	0.027	0.027	0.000	0.000	0.000
407	A	408	THR	0	-0.025	-0.020	46.659	0.001	0.001	0.000	0.000	0.000
408	A	409	ALA	0	0.016	0.014	48.406	0.000	0.000	0.000	0.000	0.000
409	A	410	GLU	-1	-0.935	-0.965	49.989	-0.025	-0.025	0.000	0.000	0.000
410	A	411	ILE	0	-0.079	-0.044	52.431	0.001	0.001	0.000	0.000	0.000
411	A	412	ASN	0	0.013	0.017	50.587	0.002	0.002	0.000	0.000	0.000
412	A	413	TYR	0	-0.004	-0.039	48.236	0.000	0.000	0.000	0.000	0.000
413	A	414	GLY	0	-0.112	-0.022	53.853	0.001	0.001	0.000	0.000	0.000
414	A	415	ALA	0	-0.034	-0.006	51.823	0.001	0.001	0.000	0.000	0.000
415	A	416	ARG	1	0.849	0.908	52.197	0.028	0.028	0.000	0.000	0.000
416	A	417	GLY	0	0.034	0.011	48.362	-0.001	-0.001	0.000	0.000	0.000
417	A	418	TRP	0	-0.097	-0.025	38.986	0.000	0.000	0.000	0.000	0.000
418	A	419	VAL	0	-0.019	0.007	44.360	-0.001	-0.001	0.000	0.000	0.000
419	A	420	ALA	0	0.047	0.002	40.098	0.000	0.000	0.000	0.000	0.000
420	A	421	HIS	0	-0.018	-0.009	41.884	0.001	0.001	0.000	0.000	0.000
421	A	422	HIS	0	0.091	0.034	38.267	-0.001	-0.001	0.000	0.000	0.000
422	A	423	ASN	0	-0.073	-0.029	37.261	-0.002	-0.002	0.000	0.000	0.000
423	A	424	ALA	0	0.053	0.041	36.256	0.004	0.004	0.000	0.000	0.000
424	A	425	ASP	-1	-0.750	-0.906	35.782	-0.051	-0.051	0.000	0.000	0.000
425	A	426	LEU	0	0.010	0.026	33.789	0.001	0.001	0.000	0.000	0.000
426	A	427	TRP	0	-0.047	-0.019	36.100	0.003	0.003	0.000	0.000	0.000
427	A	428	GLY	0	-0.002	0.002	38.444	0.002	0.002	0.000	0.000	0.000
428	A	429	GLN	0	-0.053	-0.040	39.354	0.002	0.002	0.000	0.000	0.000
429	A	430	THR	0	0.025	0.001	40.723	-0.003	-0.003	0.000	0.000	0.000
430	A	431	ALA	0	-0.028	0.009	42.952	0.000	0.000	0.000	0.000	0.000
431	A	432	PRO	0	0.000	0.004	43.983	-0.002	-0.002	0.000	0.000	0.000
432	A	433	VAL	0	0.008	0.019	41.431	0.001	0.001	0.000	0.000	0.000
433	A	434	GLY	0	0.013	-0.017	44.725	0.001	0.001	0.000	0.000	0.000
434	A	435	ASP	-1	-0.879	-0.922	46.569	-0.033	-0.033	0.000	0.000	0.000
435	A	436	PHE	0	-0.062	-0.035	48.631	0.001	0.001	0.000	0.000	0.000
436	A	437	GLY	0	0.091	0.043	50.520	0.002	0.002	0.000	0.000	0.000
437	A	438	HIS	0	0.000	0.043	46.069	-0.001	-0.001	0.000	0.000	0.000
438	A	439	GLY	0	0.024	0.000	46.444	-0.001	-0.001	0.000	0.000	0.000
439	A	440	ASP	-1	-0.809	-0.877	45.298	-0.044	-0.044	0.000	0.000	0.000
440	A	441	PRO	0	0.028	0.007	45.820	-0.002	-0.002	0.000	0.000	0.000
441	A	442	VAL	0	-0.013	-0.015	43.600	-0.001	-0.001	0.000	0.000	0.000
442	A	443	TRP	0	0.005	0.001	40.892	-0.002	-0.002	0.000	0.000	0.000
443	A	444	ALA	0	-0.050	-0.014	42.355	-0.001	-0.001	0.000	0.000	0.000
444	A	445	PHE	0	-0.031	-0.023	44.622	0.001	0.001	0.000	0.000	0.000
445	A	446	TRP	0	0.072	0.043	37.616	-0.001	-0.001	0.000	0.000	0.000
446	A	447	PRO	0	-0.018	-0.005	43.099	-0.002	-0.002	0.000	0.000	0.000
447	A	448	MET	0	0.009	0.020	41.189	0.002	0.002	0.000	0.000	0.000
448	A	449	GLY	0	0.067	0.035	38.361	-0.002	-0.002	0.000	0.000	0.000
449	A	450	GLY	0	-0.007	-0.019	37.764	-0.003	-0.003	0.000	0.000	0.000
450	A	451	VAL	0	0.016	0.000	39.030	-0.001	-0.001	0.000	0.000	0.000
451	A	452	TRP	0	0.028	0.041	32.450	-0.001	-0.001	0.000	0.000	0.000
452	A	453	LEU	0	0.040	0.011	33.157	-0.003	-0.003	0.000	0.000	0.000
453	A	454	THR	0	-0.067	-0.044	34.714	-0.001	-0.001	0.000	0.000	0.000
454	A	455	GLN	0	0.015	-0.005	33.394	0.004	0.004	0.000	0.000	0.000
455	A	456	HIS	0	-0.023	-0.011	28.191	-0.001	-0.001	0.000	0.000	0.000
456	A	457	LEU	0	-0.020	0.009	31.487	0.000	0.000	0.000	0.000	0.000
457	A	458	TRP	0	0.072	0.026	33.744	0.003	0.003	0.000	0.000	0.000
458	A	459	GLU	-1	-0.764	-0.851	29.448	-0.086	-0.086	0.000	0.000	0.000
459	A	460	HIS	0	-0.080	-0.028	27.458	0.004	0.004	0.000	0.000	0.000
460	A	461	TYR	0	-0.024	-0.003	30.184	0.003	0.003	0.000	0.000	0.000
461	A	462	THR	0	-0.024	-0.017	31.317	0.001	0.001	0.000	0.000	0.000
462	A	463	PHE	0	-0.008	-0.005	25.388	-0.001	-0.001	0.000	0.000	0.000
463	A	464	GLY	0	-0.026	-0.022	28.672	0.002	0.002	0.000	0.000	0.000
464	A	465	GLU	-1	-0.892	-0.963	29.541	-0.040	-0.040	0.000	0.000	0.000
465	A	466	ASP	-1	-0.885	-0.922	32.558	-0.031	-0.031	0.000	0.000	0.000
466	A	467	GLU	-1	-0.914	-0.992	34.272	-0.028	-0.028	0.000	0.000	0.000
467	A	468	ALA	0	0.016	0.014	37.357	0.000	0.000	0.000	0.000	0.000
468	A	469	TYR	0	-0.037	-0.038	33.531	0.000	0.000	0.000	0.000	0.000
469	A	470	LEU	0	-0.036	-0.021	36.444	-0.001	-0.001	0.000	0.000	0.000
470	A	471	ARG	1	0.874	0.921	38.185	0.026	0.026	0.000	0.000	0.000
471	A	472	ASP	-1	-0.936	-0.967	40.051	-0.026	-0.026	0.000	0.000	0.000
472	A	473	THR	0	-0.035	-0.010	35.996	0.000	0.000	0.000	0.000	0.000
473	A	474	ALA	0	-0.021	-0.007	36.131	0.000	0.000	0.000	0.000	0.000
474	A	475	TYR	0	-0.011	-0.033	38.092	-0.001	-0.001	0.000	0.000	0.000
475	A	476	PRO	0	0.002	0.007	41.309	0.000	0.000	0.000	0.000	0.000
476	A	477	ILE	0	0.038	0.032	38.548	0.000	0.000	0.000	0.000	0.000
477	A	478	MET	0	-0.028	-0.017	38.637	-0.001	-0.001	0.000	0.000	0.000
478	A	479	LYS	1	0.894	0.950	41.422	0.029	0.029	0.000	0.000	0.000
479	A	480	GLU	-1	-0.915	-0.974	44.809	-0.030	-0.030	0.000	0.000	0.000
480	A	481	ALA	0	0.015	0.027	42.226	0.000	0.000	0.000	0.000	0.000
481	A	482	ALA	0	0.040	0.001	44.304	0.000	0.000	0.000	0.000	0.000
482	A	483	LEU	0	-0.057	-0.041	46.159	0.001	0.001	0.000	0.000	0.000
483	A	484	PHE	0	0.027	0.039	46.338	0.001	0.001	0.000	0.000	0.000
484	A	485	CYS	0	-0.041	-0.021	45.589	0.000	0.000	0.000	0.000	0.000
485	A	486	LEU	0	-0.065	-0.036	48.400	0.001	0.001	0.000	0.000	0.000
486	A	487	ASP	-1	-0.787	-0.877	51.583	-0.028	-0.028	0.000	0.000	0.000
487	A	488	TRP	0	-0.080	-0.038	48.368	0.001	0.001	0.000	0.000	0.000
488	A	489	LEU	0	-0.072	-0.029	49.450	0.000	0.000	0.000	0.000	0.000
489	A	490	ILE	0	-0.012	-0.006	52.663	0.002	0.002	0.000	0.000	0.000
490	A	491	GLU	-1	-0.911	-0.969	55.832	-0.027	-0.027	0.000	0.000	0.000
491	A	492	ASN	0	-0.002	0.015	56.689	0.001	0.001	0.000	0.000	0.000
492	A	493	GLU	-1	-0.907	-0.974	59.086	-0.025	-0.025	0.000	0.000	0.000
493	A	494	ALA	0	-0.076	-0.036	59.538	0.001	0.001	0.000	0.000	0.000
494	A	495	GLY	0	0.021	0.024	60.491	0.000	0.000	0.000	0.000	0.000
495	A	496	TYR	0	-0.086	-0.045	54.947	0.000	0.000	0.000	0.000	0.000
496	A	497	LEU	0	-0.039	-0.021	52.967	0.001	0.001	0.000	0.000	0.000
497	A	498	VAL	0	-0.014	-0.021	51.832	-0.002	-0.002	0.000	0.000	0.000
498	A	499	THR	0	0.009	-0.015	48.134	0.001	0.001	0.000	0.000	0.000
499	A	500	SER	0	0.031	0.014	51.311	0.000	0.000	0.000	0.000	0.000
500	A	501	PRO	0	0.026	0.007	51.105	0.001	0.001	0.000	0.000	0.000
501	A	502	SER	0	-0.049	-0.021	47.300	-0.001	-0.001	0.000	0.000	0.000
502	A	503	THR	0	0.024	-0.019	44.928	0.000	0.000	0.000	0.000	0.000
503	A	504	SER	0	-0.039	-0.072	41.959	-0.002	-0.002	0.000	0.000	0.000
504	A	505	PRO	0	-0.024	-0.033	38.412	0.000	0.000	0.000	0.000	0.000
505	A	506	GLU	-1	-0.871	-0.962	37.842	-0.072	-0.072	0.000	0.000	0.000
506	A	507	GLN	0	-0.014	0.029	40.833	0.000	0.000	0.000	0.000	0.000
507	A	508	ARG	1	0.853	0.896	42.695	0.048	0.048	0.000	0.000	0.000
508	A	509	PHE	0	-0.013	0.002	46.228	-0.001	-0.001	0.000	0.000	0.000
509	A	510	ARG	1	0.948	0.963	48.680	0.046	0.046	0.000	0.000	0.000
510	A	511	ILE	0	0.006	0.009	51.411	0.000	0.000	0.000	0.000	0.000
511	A	512	GLY	0	-0.028	-0.004	55.127	0.001	0.001	0.000	0.000	0.000
512	A	513	GLU	-1	-0.952	-0.996	54.385	-0.033	-0.033	0.000	0.000	0.000
513	A	514	LYS	1	0.878	0.949	53.302	0.032	0.032	0.000	0.000	0.000
514	A	515	GLY	0	0.048	0.036	50.297	0.000	0.000	0.000	0.000	0.000
515	A	516	TYR	0	-0.052	-0.039	50.795	0.002	0.002	0.000	0.000	0.000
516	A	517	ALA	0	-0.052	-0.022	48.172	-0.002	-0.002	0.000	0.000	0.000
517	A	518	VAL	0	-0.050	-0.016	48.497	-0.001	-0.001	0.000	0.000	0.000
518	A	519	SER	0	0.000	-0.009	49.901	0.001	0.001	0.000	0.000	0.000
519	A	520	SER	0	0.010	-0.011	51.606	-0.001	-0.001	0.000	0.000	0.000
520	A	521	ALA	0	-0.010	-0.002	49.170	0.000	0.000	0.000	0.000	0.000
521	A	522	THR	0	-0.016	0.010	44.968	-0.001	-0.001	0.000	0.000	0.000
522	A	523	THR	0	0.023	-0.050	42.276	0.001	0.001	0.000	0.000	0.000
523	A	524	MET	0	-0.021	0.034	36.949	0.000	0.000	0.000	0.000	0.000
524	A	525	ASP	-1	-0.761	-0.845	41.713	-0.049	-0.049	0.000	0.000	0.000
525	A	526	LEU	0	0.002	-0.005	44.261	0.000	0.000	0.000	0.000	0.000
526	A	527	SER	0	-0.038	-0.038	40.317	0.000	0.000	0.000	0.000	0.000
527	A	528	LEU	0	0.004	-0.007	37.407	-0.001	-0.001	0.000	0.000	0.000
528	A	529	ILE	0	0.015	0.005	40.818	0.001	0.001	0.000	0.000	0.000
529	A	530	ALA	0	-0.003	0.003	43.480	0.001	0.001	0.000	0.000	0.000
530	A	531	GLU	-1	-0.805	-0.896	36.562	-0.067	-0.067	0.000	0.000	0.000
531	A	532	CYS	0	-0.003	0.009	40.539	0.001	0.001	0.000	0.000	0.000
532	A	533	PHE	0	0.014	-0.013	41.494	0.002	0.002	0.000	0.000	0.000
533	A	534	ASP	-1	-0.855	-0.933	41.283	-0.045	-0.045	0.000	0.000	0.000
534	A	535	ASN	0	-0.042	-0.036	37.089	0.001	0.001	0.000	0.000	0.000
535	A	536	CYS	0	-0.031	-0.005	40.267	0.002	0.002	0.000	0.000	0.000
536	A	537	ILE	0	-0.014	0.004	43.009	0.003	0.003	0.000	0.000	0.000
537	A	538	GLN	0	-0.025	-0.026	40.518	0.004	0.004	0.000	0.000	0.000
538	A	539	ALA	0	-0.005	0.003	40.314	0.001	0.001	0.000	0.000	0.000
539	A	540	ALA	0	0.022	0.005	41.607	0.002	0.002	0.000	0.000	0.000
540	A	541	LYS	1	0.944	0.971	44.664	0.035	0.035	0.000	0.000	0.000
541	A	542	ARG	1	0.850	0.952	37.087	0.042	0.042	0.000	0.000	0.000
542	A	543	LEU	0	-0.027	-0.010	41.373	0.002	0.002	0.000	0.000	0.000
543	A	544	SER	0	-0.043	-0.008	44.381	0.002	0.002	0.000	0.000	0.000
544	A	545	ILE	0	-0.010	-0.008	45.896	0.002	0.002	0.000	0.000	0.000
545	A	546	ASP	-1	-0.816	-0.897	48.947	-0.029	-0.029	0.000	0.000	0.000
546	A	547	GLU	-1	-0.870	-0.954	50.985	-0.025	-0.025	0.000	0.000	0.000
547	A	548	ASP	-1	-0.965	-0.985	52.838	-0.023	-0.023	0.000	0.000	0.000
548	A	549	PHE	0	0.002	-0.004	46.872	0.000	0.000	0.000	0.000	0.000
549	A	550	VAL	0	0.035	0.017	48.125	-0.001	-0.001	0.000	0.000	0.000
550	A	551	LYS	1	0.930	0.959	50.352	0.022	0.022	0.000	0.000	0.000
551	A	552	ALA	0	0.045	0.039	53.039	0.000	0.000	0.000	0.000	0.000
552	A	553	LEU	0	-0.011	-0.006	46.588	-0.001	-0.001	0.000	0.000	0.000
553	A	554	SER	0	-0.011	-0.008	49.863	-0.002	-0.002	0.000	0.000	0.000
554	A	555	ASP	-1	-0.946	-0.975	50.817	-0.028	-0.028	0.000	0.000	0.000
555	A	556	ALA	0	-0.019	-0.012	51.202	0.000	0.000	0.000	0.000	0.000
556	A	557	LYS	1	0.928	0.962	44.844	0.044	0.044	0.000	0.000	0.000
557	A	558	GLN	0	-0.082	-0.039	49.749	-0.001	-0.001	0.000	0.000	0.000
558	A	559	ARG	1	0.917	0.971	52.219	0.029	0.029	0.000	0.000	0.000
559	A	560	LEU	0	-0.020	0.015	47.333	0.000	0.000	0.000	0.000	0.000
560	A	561	LEU	0	-0.010	0.005	51.264	0.001	0.001	0.000	0.000	0.000
561	A	562	PRO	0	-0.020	-0.008	49.900	-0.002	-0.002	0.000	0.000	0.000
562	A	563	LEU	0	0.018	0.017	43.714	0.000	0.000	0.000	0.000	0.000
563	A	564	GLN	0	-0.035	-0.031	47.618	0.002	0.002	0.000	0.000	0.000
564	A	565	ILE	0	-0.018	-0.008	46.048	-0.003	-0.003	0.000	0.000	0.000
565	A	566	GLY	0	0.030	0.016	47.247	0.002	0.002	0.000	0.000	0.000
566	A	567	LYS	1	0.857	0.902	48.980	0.040	0.040	0.000	0.000	0.000
567	A	568	ARG	1	0.858	0.938	44.327	0.054	0.054	0.000	0.000	0.000
568	A	569	GLY	0	-0.002	0.003	46.079	-0.002	-0.002	0.000	0.000	0.000
569	A	570	GLN	0	0.025	0.017	42.845	-0.001	-0.001	0.000	0.000	0.000
570	A	571	LEU	0	-0.007	0.014	40.597	0.003	0.003	0.000	0.000	0.000
571	A	572	GLN	0	-0.019	-0.026	43.485	-0.001	-0.001	0.000	0.000	0.000
572	A	573	GLU	-1	-0.744	-0.787	41.742	-0.064	-0.064	0.000	0.000	0.000
573	A	574	TRP	0	0.006	0.004	44.425	0.000	0.000	0.000	0.000	0.000
574	A	575	SER	0	-0.005	-0.004	47.864	0.000	0.000	0.000	0.000	0.000
575	A	576	ASN	0	0.031	0.029	50.877	0.002	0.002	0.000	0.000	0.000
576	A	577	ASP	-1	-0.783	-0.880	49.726	-0.045	-0.045	0.000	0.000	0.000
577	A	578	PHE	0	-0.045	-0.028	49.694	0.001	0.001	0.000	0.000	0.000
578	A	579	GLU	-1	-0.979	-0.978	49.247	-0.041	-0.041	0.000	0.000	0.000
579	A	580	ASP	-1	-0.881	-0.947	44.133	-0.057	-0.057	0.000	0.000	0.000
580	A	581	GLU	-1	-0.939	-0.985	45.702	-0.046	-0.046	0.000	0.000	0.000
581	A	582	ASP	-1	-0.837	-0.924	40.312	-0.066	-0.066	0.000	0.000	0.000
582	A	583	VAL	0	-0.039	-0.036	41.471	-0.002	-0.002	0.000	0.000	0.000
583	A	584	HIS	1	0.805	0.902	37.235	0.069	0.069	0.000	0.000	0.000
584	A	585	HIS	0	0.005	0.041	37.047	-0.005	-0.005	0.000	0.000	0.000
585	A	586	ARG	1	0.958	0.978	33.073	0.077	0.077	0.000	0.000	0.000
586	A	587	HIS	0	0.058	0.051	33.481	-0.006	-0.006	0.000	0.000	0.000
587	A	588	VAL	0	-0.012	-0.014	33.046	0.003	0.003	0.000	0.000	0.000
588	A	589	SER	0	0.069	0.013	36.108	-0.003	-0.003	0.000	0.000	0.000
589	A	590	HIS	0	0.019	0.028	37.711	0.000	0.000	0.000	0.000	0.000
590	A	591	LEU	0	-0.002	-0.007	35.282	0.002	0.002	0.000	0.000	0.000
591	A	592	VAL	0	0.029	0.026	34.590	-0.004	-0.004	0.000	0.000	0.000
592	A	593	GLY	0	0.009	-0.004	35.106	-0.002	-0.002	0.000	0.000	0.000
593	A	594	ILE	0	-0.082	-0.015	32.925	0.001	0.001	0.000	0.000	0.000
594	A	595	TYR	0	0.047	0.015	26.011	-0.005	-0.005	0.000	0.000	0.000
595	A	596	PRO	0	-0.040	-0.019	29.550	0.001	0.001	0.000	0.000	0.000
596	A	597	GLY	0	0.001	0.014	31.071	0.001	0.001	0.000	0.000	0.000
597	A	598	ARG	1	0.922	0.949	33.707	0.061	0.061	0.000	0.000	0.000
598	A	599	LEU	0	-0.035	0.002	35.471	0.003	0.003	0.000	0.000	0.000
599	A	600	ILE	0	-0.050	-0.016	38.057	0.004	0.004	0.000	0.000	0.000
600	A	601	THR	0	0.040	0.007	35.771	-0.004	-0.004	0.000	0.000	0.000
601	A	602	GLU	-1	-0.935	-0.975	37.017	-0.060	-0.060	0.000	0.000	0.000
602	A	603	GLN	0	0.035	0.010	37.261	0.001	0.001	0.000	0.000	0.000
603	A	604	SER	0	-0.064	-0.022	40.225	0.003	0.003	0.000	0.000	0.000
604	A	605	ALA	0	0.030	0.006	41.581	0.003	0.003	0.000	0.000	0.000
605	A	606	PRO	0	0.042	0.040	41.753	-0.002	-0.002	0.000	0.000	0.000
606	A	607	ASN	0	-0.005	-0.019	42.447	-0.002	-0.002	0.000	0.000	0.000
607	A	608	LEU	0	0.026	0.011	43.028	-0.001	-0.001	0.000	0.000	0.000
608	A	609	PHE	0	0.005	0.009	34.285	-0.003	-0.003	0.000	0.000	0.000
609	A	610	GLU	-1	-0.869	-0.946	38.892	-0.068	-0.068	0.000	0.000	0.000
610	A	611	ALA	0	0.011	0.012	40.486	-0.002	-0.002	0.000	0.000	0.000
611	A	612	ALA	0	0.001	-0.009	37.829	-0.001	-0.001	0.000	0.000	0.000
612	A	613	LYS	1	0.939	0.984	35.134	0.072	0.072	0.000	0.000	0.000
613	A	614	THR	0	0.005	0.003	37.377	-0.003	-0.003	0.000	0.000	0.000
614	A	615	SER	0	-0.024	-0.020	39.187	0.001	0.001	0.000	0.000	0.000
615	A	616	LEU	0	-0.004	0.009	31.756	-0.001	-0.001	0.000	0.000	0.000
616	A	617	GLU	-1	-0.851	-0.916	35.356	-0.087	-0.087	0.000	0.000	0.000
617	A	618	ILE	0	-0.115	-0.050	37.002	0.001	0.001	0.000	0.000	0.000
618	A	619	ARG	1	0.805	0.900	35.876	0.072	0.072	0.000	0.000	0.000
619	A	620	GLY	0	-0.018	0.007	34.953	0.000	0.000	0.000	0.000	0.000
620	A	621	ASP	-1	-0.861	-0.916	29.495	-0.114	-0.114	0.000	0.000	0.000
621	A	622	GLU	-1	-0.924	-0.962	29.408	-0.123	-0.123	0.000	0.000	0.000
622	A	623	GLY	0	0.019	0.001	30.607	0.002	0.002	0.000	0.000	0.000
623	A	624	THR	0	0.022	0.021	28.902	-0.007	-0.007	0.000	0.000	0.000
624	A	625	GLY	0	0.048	0.017	24.914	-0.004	-0.004	0.000	0.000	0.000
625	A	626	TRP	0	0.026	0.017	25.036	-0.011	-0.011	0.000	0.000	0.000
626	A	627	SER	0	-0.053	-0.030	26.858	-0.001	-0.001	0.000	0.000	0.000
627	A	628	LEU	0	-0.006	-0.009	24.997	-0.001	-0.001	0.000	0.000	0.000
628	A	629	GLY	0	0.087	0.022	23.655	-0.006	-0.006	0.000	0.000	0.000
629	A	630	TRP	0	-0.029	-0.040	24.584	-0.001	-0.001	0.000	0.000	0.000
630	A	631	LYS	1	0.829	0.899	27.773	0.112	0.112	0.000	0.000	0.000
631	A	632	ILE	0	-0.002	0.027	21.330	0.002	0.002	0.000	0.000	0.000
632	A	633	SER	0	0.088	0.027	25.016	-0.003	-0.003	0.000	0.000	0.000
633	A	634	LEU	0	-0.046	0.002	26.270	0.008	0.008	0.000	0.000	0.000
634	A	635	TRP	0	0.047	0.003	27.614	0.008	0.008	0.000	0.000	0.000
635	A	636	ALA	0	0.024	0.009	25.029	0.004	0.004	0.000	0.000	0.000
636	A	637	ARG	1	0.738	0.874	26.815	0.114	0.114	0.000	0.000	0.000
637	A	638	PHE	0	-0.047	-0.016	30.014	0.008	0.008	0.000	0.000	0.000
638	A	639	LYS	1	0.820	0.918	28.629	0.101	0.101	0.000	0.000	0.000
639	A	640	ASP	-1	-0.889	-0.942	28.909	-0.107	-0.107	0.000	0.000	0.000
640	A	641	GLY	0	0.082	0.026	24.736	-0.008	-0.008	0.000	0.000	0.000
641	A	642	ASN	0	0.002	-0.032	24.162	-0.026	-0.026	0.000	0.000	0.000
642	A	643	ARG	1	0.765	0.843	25.761	0.096	0.096	0.000	0.000	0.000
643	A	644	CYS	0	-0.067	-0.020	23.135	-0.002	-0.002	0.000	0.000	0.000
644	A	645	GLU	-1	-0.847	-0.910	20.328	-0.221	-0.221	0.000	0.000	0.000
645	A	646	ARG	1	0.917	0.980	22.340	0.108	0.108	0.000	0.000	0.000
646	A	647	LEU	0	0.012	0.022	24.729	-0.002	-0.002	0.000	0.000	0.000
647	A	648	LEU	0	0.010	0.007	17.239	-0.008	-0.008	0.000	0.000	0.000
648	A	649	SER	0	-0.045	-0.037	20.336	-0.019	-0.019	0.000	0.000	0.000
649	A	650	ASN	0	-0.052	-0.016	21.627	-0.004	-0.004	0.000	0.000	0.000
650	A	651	MET	0	-0.035	0.013	20.650	-0.005	-0.005	0.000	0.000	0.000
651	A	652	LEU	0	-0.051	-0.003	15.480	-0.012	-0.012	0.000	0.000	0.000
652	A	653	THR	0	-0.009	-0.021	19.258	0.011	0.011	0.000	0.000	0.000
653	A	654	LEU	0	-0.075	-0.043	19.123	0.005	0.005	0.000	0.000	0.000
654	A	655	ILE	0	-0.040	-0.003	21.434	0.021	0.021	0.000	0.000	0.000
655	A	656	LYS	1	0.946	0.953	22.997	0.114	0.114	0.000	0.000	0.000
656	A	657	GLU	-1	-0.793	-0.896	25.565	-0.096	-0.096	0.000	0.000	0.000
657	A	658	ASP	-1	-0.958	-0.946	27.651	-0.077	-0.077	0.000	0.000	0.000
658	A	659	GLU	-1	-0.866	-0.921	28.679	-0.096	-0.096	0.000	0.000	0.000
659	A	660	SER	0	-0.009	-0.005	30.673	0.004	0.004	0.000	0.000	0.000
660	A	661	MET	0	-0.045	-0.028	32.461	0.005	0.005	0.000	0.000	0.000
661	A	662	GLN	0	0.040	0.009	32.365	-0.005	-0.005	0.000	0.000	0.000
662	A	663	HIS	0	-0.076	-0.045	32.045	0.001	0.001	0.000	0.000	0.000
663	A	664	ARG	1	0.887	0.949	27.201	0.116	0.116	0.000	0.000	0.000
664	A	665	GLY	0	0.051	0.016	26.604	-0.003	-0.003	0.000	0.000	0.000
665	A	666	GLY	0	-0.035	-0.014	22.849	0.002	0.002	0.000	0.000	0.000
666	A	667	VAL	0	-0.028	0.000	17.528	-0.010	-0.010	0.000	0.000	0.000
667	A	668	TYR	0	0.039	0.026	20.120	0.017	0.017	0.000	0.000	0.000
668	A	669	ALA	0	0.043	0.007	17.883	-0.032	-0.032	0.000	0.000	0.000
669	A	670	ASN	0	-0.039	-0.012	15.362	-0.047	-0.047	0.000	0.000	0.000
670	A	671	LEU	0	-0.002	-0.006	12.089	-0.038	-0.038	0.000	0.000	0.000
671	A	672	PHE	0	0.008	0.017	15.915	-0.009	-0.009	0.000	0.000	0.000
672	A	673	GLY	0	0.032	0.018	18.841	0.004	0.004	0.000	0.000	0.000
673	A	674	ALA	0	0.002	-0.019	21.168	0.019	0.019	0.000	0.000	0.000
674	A	675	HIS	0	-0.053	0.004	24.386	0.000	0.000	0.000	0.000	0.000
675	A	676	PRO	0	-0.022	-0.025	27.633	0.002	0.002	0.000	0.000	0.000
676	A	677	PRO	0	0.060	0.005	28.126	0.006	0.006	0.000	0.000	0.000
677	A	678	PHE	0	0.070	0.011	21.476	-0.006	-0.006	0.000	0.000	0.000
678	A	679	GLN	0	-0.014	-0.008	24.440	0.017	0.017	0.000	0.000	0.000
679	A	680	ILE	0	-0.008	0.004	19.962	-0.016	-0.016	0.000	0.000	0.000
680	A	681	ASP	-1	-0.763	-0.872	22.003	-0.160	-0.160	0.000	0.000	0.000
681	A	682	GLY	0	0.022	-0.004	22.724	-0.010	-0.010	0.000	0.000	0.000
682	A	683	ASN	0	-0.026	-0.021	16.701	0.011	0.011	0.000	0.000	0.000
683	A	684	PHE	0	-0.012	0.008	18.430	-0.029	-0.029	0.000	0.000	0.000
684	A	685	SER	0	-0.001	0.001	20.492	-0.005	-0.005	0.000	0.000	0.000
685	A	686	ALA	0	0.028	0.022	18.071	0.000	0.000	0.000	0.000	0.000
686	A	687	THR	0	-0.047	-0.033	15.278	-0.005	-0.005	0.000	0.000	0.000
687	A	688	ALA	0	0.001	-0.011	17.549	0.002	0.002	0.000	0.000	0.000
688	A	689	GLY	0	0.034	0.011	20.850	0.013	0.013	0.000	0.000	0.000
689	A	690	ILE	0	0.003	-0.018	15.332	0.009	0.009	0.000	0.000	0.000
690	A	691	ALA	0	-0.022	-0.011	18.671	0.008	0.008	0.000	0.000	0.000
691	A	692	GLU	-1	-0.800	-0.887	19.510	-0.115	-0.115	0.000	0.000	0.000
692	A	693	MET	0	-0.026	-0.004	20.233	0.012	0.012	0.000	0.000	0.000
693	A	694	LEU	0	-0.048	-0.016	16.500	0.012	0.012	0.000	0.000	0.000
694	A	695	LEU	0	-0.025	-0.015	21.062	0.018	0.018	0.000	0.000	0.000
695	A	696	GLN	0	0.005	0.010	23.402	0.007	0.007	0.000	0.000	0.000
696	A	697	SER	0	0.027	0.021	26.768	0.008	0.008	0.000	0.000	0.000
697	A	698	HIS	0	-0.030	-0.018	29.242	0.009	0.009	0.000	0.000	0.000
698	A	699	GLN	0	-0.009	-0.029	31.912	0.000	0.000	0.000	0.000	0.000
699	A	700	GLY	0	-0.009	0.012	33.866	0.004	0.004	0.000	0.000	0.000
700	A	701	TYR	0	0.003	0.001	31.750	0.006	0.006	0.000	0.000	0.000
701	A	702	LEU	0	-0.045	-0.027	26.897	-0.007	-0.007	0.000	0.000	0.000
702	A	703	GLU	-1	-0.870	-0.945	28.448	-0.084	-0.084	0.000	0.000	0.000
703	A	704	PHE	0	0.005	-0.027	23.853	-0.010	-0.010	0.000	0.000	0.000
704	A	705	LEU	0	-0.081	-0.035	20.440	0.006	0.006	0.000	0.000	0.000
705	A	706	PRO	0	-0.046	0.000	23.933	0.007	0.007	0.000	0.000	0.000
706	A	707	ALA	0	-0.001	-0.012	24.633	0.008	0.008	0.000	0.000	0.000
707	A	708	LEU	0	-0.013	0.003	19.285	-0.016	-0.016	0.000	0.000	0.000
708	A	709	PRO	0	-0.014	0.002	20.203	0.015	0.015	0.000	0.000	0.000
709	A	710	ASP	-1	-0.837	-0.902	22.076	-0.113	-0.113	0.000	0.000	0.000
710	A	711	SER	0	-0.101	-0.084	20.310	0.004	0.004	0.000	0.000	0.000
711	A	712	TRP	0	0.033	0.020	17.322	-0.024	-0.024	0.000	0.000	0.000
712	A	713	LYS	1	0.903	0.950	18.621	0.128	0.128	0.000	0.000	0.000
713	A	714	ASP	-1	-0.825	-0.906	16.390	-0.090	-0.090	0.000	0.000	0.000
714	A	715	GLY	0	0.027	0.023	14.002	-0.039	-0.039	0.000	0.000	0.000
715	A	716	TYR	0	-0.047	-0.035	9.687	0.053	0.053	0.000	0.000	0.000
716	A	717	VAL	0	0.023	0.018	13.429	-0.065	-0.065	0.000	0.000	0.000
717	A	718	LYS	1	0.896	0.940	12.991	0.120	0.120	0.000	0.000	0.000
718	A	719	GLY	0	0.141	0.081	14.865	-0.037	-0.037	0.000	0.000	0.000
719	A	720	LEU	0	-0.021	0.004	16.922	-0.004	-0.004	0.000	0.000	0.000
720	A	721	ARG	1	0.822	0.917	19.296	0.121	0.121	0.000	0.000	0.000
721	A	722	GLY	0	-0.027	-0.019	22.729	-0.009	-0.009	0.000	0.000	0.000
722	A	723	ARG	1	0.767	0.839	26.084	0.103	0.103	0.000	0.000	0.000
723	A	724	GLY	0	0.040	0.017	29.417	0.002	0.002	0.000	0.000	0.000
724	A	725	GLY	0	-0.012	0.014	28.592	0.005	0.005	0.000	0.000	0.000
725	A	726	TYR	0	0.001	-0.015	26.627	0.008	0.008	0.000	0.000	0.000
726	A	727	GLU	-1	-0.910	-0.951	19.397	-0.087	-0.087	0.000	0.000	0.000
727	A	728	VAL	0	-0.051	-0.052	21.622	0.011	0.011	0.000	0.000	0.000
728	A	729	ASP	-1	-0.863	-0.917	18.503	-0.109	-0.109	0.000	0.000	0.000
729	A	730	LEU	0	-0.031	-0.023	18.262	0.019	0.019	0.000	0.000	0.000
730	A	731	ALA	0	0.022	0.004	17.643	-0.024	-0.024	0.000	0.000	0.000
731	A	732	TRP	0	-0.023	-0.019	16.016	0.025	0.025	0.000	0.000	0.000
732	A	733	THR	0	0.013	-0.006	18.684	-0.001	-0.001	0.000	0.000	0.000
733	A	734	ASN	0	-0.042	-0.046	20.850	0.007	0.007	0.000	0.000	0.000
734	A	735	GLY	0	-0.053	-0.026	21.880	0.007	0.007	0.000	0.000	0.000
735	A	736	ALA	0	0.010	0.018	23.468	0.002	0.002	0.000	0.000	0.000
736	A	737	LEU	0	0.053	0.030	22.432	-0.001	-0.001	0.000	0.000	0.000
737	A	738	VAL	0	-0.081	-0.040	21.071	0.012	0.012	0.000	0.000	0.000
738	A	739	LYS	1	0.891	0.942	20.955	0.036	0.036	0.000	0.000	0.000
739	A	740	VAL	0	0.042	0.031	21.813	-0.014	-0.014	0.000	0.000	0.000
740	A	741	GLU	-1	-0.913	-0.956	20.699	-0.020	-0.020	0.000	0.000	0.000
741	A	742	ILE	0	0.030	0.015	22.985	-0.010	-0.010	0.000	0.000	0.000
742	A	743	VAL	0	0.029	0.021	24.165	0.010	0.010	0.000	0.000	0.000
743	A	744	SER	0	0.051	0.011	26.478	-0.008	-0.008	0.000	0.000	0.000
744	A	745	THR	0	-0.043	-0.019	27.649	0.008	0.008	0.000	0.000	0.000
745	A	746	LYS	1	0.898	0.940	30.220	0.040	0.040	0.000	0.000	0.000
746	A	747	THR	0	0.017	0.038	33.655	-0.002	-0.002	0.000	0.000	0.000
747	A	748	GLN	0	-0.066	-0.025	32.703	0.001	0.001	0.000	0.000	0.000
748	A	749	THR	0	0.031	0.028	36.490	0.002	0.002	0.000	0.000	0.000
749	A	750	CYS	0	-0.034	0.001	30.715	-0.004	-0.004	0.000	0.000	0.000
750	A	751	GLU	-1	-0.808	-0.886	33.692	-0.046	-0.046	0.000	0.000	0.000
751	A	752	VAL	0	-0.017	-0.012	29.762	-0.006	-0.006	0.000	0.000	0.000
752	A	753	LEU	0	0.020	0.015	30.381	0.005	0.005	0.000	0.000	0.000
753	A	754	THR	0	-0.003	-0.015	28.069	-0.007	-0.007	0.000	0.000	0.000
754	A	755	ARG	1	0.948	0.981	28.564	0.099	0.099	0.000	0.000	0.000
755	A	756	ILE	0	-0.026	-0.028	27.260	0.003	0.003	0.000	0.000	0.000
756	A	757	SER	0	0.011	0.035	31.280	0.000	0.000	0.000	0.000	0.000
757	A	758	MET	0	0.006	0.007	26.332	-0.001	-0.001	0.000	0.000	0.000
758	A	759	ARG	1	0.919	0.973	30.887	0.019	0.019	0.000	0.000	0.000
759	A	760	ILE	0	0.066	0.020	30.669	-0.003	-0.003	0.000	0.000	0.000
760	A	761	THR	0	-0.060	-0.021	29.782	0.004	0.004	0.000	0.000	0.000
761	A	762	GLU	-1	-0.867	-0.951	30.192	-0.010	-0.010	0.000	0.000	0.000
762	A	763	SER	0	-0.060	-0.025	30.158	0.003	0.003	0.000	0.000	0.000
763	A	764	GLY	0	-0.072	-0.031	31.099	0.003	0.003	0.000	0.000	0.000
764	A	765	GLU	-1	-0.893	-0.933	32.668	-0.001	-0.001	0.000	0.000	0.000
765	A	766	GLU	-1	-1.036	-1.027	34.365	-0.012	-0.012	0.000	0.000	0.000
766	A	767	VAL	0	0.018	0.004	33.898	0.000	0.000	0.000	0.000	0.000
767	A	768	GLU	-1	-0.928	-0.968	36.193	-0.018	-0.018	0.000	0.000	0.000
768	A	769	GLY	0	-0.011	-0.021	36.815	-0.002	-0.002	0.000	0.000	0.000
769	A	770	ASP	-1	-0.970	-0.974	37.772	-0.024	-0.024	0.000	0.000	0.000
770	A	771	VAL	0	-0.038	-0.032	37.996	-0.003	-0.003	0.000	0.000	0.000
771	A	772	LEU	0	-0.047	-0.020	38.393	0.002	0.002	0.000	0.000	0.000
772	A	773	ASP	-1	-0.869	-0.954	39.794	-0.042	-0.042	0.000	0.000	0.000
773	A	774	SER	0	-0.065	-0.041	37.518	-0.003	-0.003	0.000	0.000	0.000
774	A	775	GLY	0	0.014	0.015	34.990	-0.004	-0.004	0.000	0.000	0.000
775	A	776	ARG	1	0.851	0.920	34.104	0.045	0.045	0.000	0.000	0.000
776	A	777	MET	0	-0.028	-0.011	32.881	0.005	0.005	0.000	0.000	0.000
777	A	778	SER	0	-0.035	0.001	34.850	-0.003	-0.003	0.000	0.000	0.000
778	A	779	PHE	0	0.063	0.017	30.441	0.002	0.002	0.000	0.000	0.000
779	A	780	GLN	0	-0.013	-0.007	35.883	-0.002	-0.002	0.000	0.000	0.000
780	A	781	VAL	0	0.004	0.014	31.589	0.001	0.001	0.000	0.000	0.000
781	A	782	GLU	-1	-0.855	-0.942	33.730	-0.011	-0.011	0.000	0.000	0.000
782	A	783	LYS	1	0.911	0.942	31.897	0.020	0.020	0.000	0.000	0.000
783	A	784	GLY	0	-0.065	-0.045	28.979	0.004	0.004	0.000	0.000	0.000
784	A	785	LYS	1	0.841	0.939	28.540	0.011	0.011	0.000	0.000	0.000
785	A	786	ARG	1	0.907	0.951	21.149	0.026	0.026	0.000	0.000	0.000
786	A	787	TYR	0	0.053	0.043	27.404	0.004	0.004	0.000	0.000	0.000
787	A	788	VAL	0	-0.017	-0.016	24.654	-0.007	-0.007	0.000	0.000	0.000
788	A	789	LEU	0	0.015	0.010	26.069	0.003	0.003	0.000	0.000	0.000
789	A	790	ASN	0	-0.028	-0.028	25.674	-0.003	-0.003	0.000	0.000	0.000
790	A	791	ARG	1	0.908	0.951	25.009	0.061	0.061	0.000	0.000	0.000
791	A	792	NME	0	-0.036	0.001	29.506	0.005	0.005	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )