FMO DATABASE

FMODB ID: 3N54L

Calculation Name: 1U04-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U04

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U3D2

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	728
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-19402332.620374
FMO2-HF: Nuclear repulsion	19107482.568932
FMO2-HF: Total energy	-294850.051441
FMO2-MP2: Total energy	-295721.794344

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:0:SER )

Summations of interaction energy for fragment #1(A:0:SER )

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.
-22.543	-14.592	3.292	-4.85	-6.394	0.013

Interaction energy analysis for fragmet #1(A:0:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.008

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	2	LYS	1	0.944	0.952	3.440	-1.033	1.253	0.003	-1.345	-0.944	0.002
4	A	3	ALA	0	-0.045	-0.034	6.107	1.241	1.241	0.000	0.000	0.000	0.000
5	A	4	ILE	0	0.072	0.055	8.695	-0.310	-0.310	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.056	-0.020	10.960	0.180	0.180	0.000	0.000	0.000	0.000
7	A	6	VAL	0	0.106	0.057	13.755	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.022	-0.018	16.004	0.015	0.015	0.000	0.000	0.000	0.000
9	A	8	ASN	0	-0.013	-0.011	18.536	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.016	-0.019	20.525	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.049	0.045	23.271	0.008	0.008	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.967	0.987	25.571	0.134	0.134	0.000	0.000	0.000	0.000
13	A	12	ILE	0	-0.002	0.010	26.879	0.017	0.017	0.000	0.000	0.000	0.000
14	A	13	ASN	0	0.036	0.012	30.374	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	14	LYS	1	1.038	0.991	32.756	0.116	0.116	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.832	0.922	34.070	0.052	0.052	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.012	-0.005	34.394	0.004	0.004	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.077	-0.031	33.550	0.000	0.000	0.000	0.000	0.000	0.000
19	A	18	PRO	0	-0.025	-0.003	37.561	0.004	0.004	0.000	0.000	0.000	0.000
20	A	19	ASP	-1	-0.912	-0.958	41.172	-0.077	-0.077	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.934	0.969	43.658	0.060	0.060	0.000	0.000	0.000	0.000
22	A	21	ILE	0	-0.060	-0.011	39.884	0.001	0.001	0.000	0.000	0.000	0.000
23	A	22	TYR	0	0.019	0.003	44.372	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.001	0.011	44.479	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	24	TYR	0	0.042	0.019	46.935	0.003	0.003	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.897	0.946	48.162	0.071	0.071	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.016	0.023	50.169	0.002	0.002	0.000	0.000	0.000	0.000
28	A	27	NME	0	-0.037	-0.004	50.729	0.002	0.002	0.000	0.000	0.000	0.000
29	A	38	ACE	0	-0.006	-0.019	52.170	0.000	0.000	0.000	0.000	0.000	0.000
30	A	39	TYR	0	0.047	-0.011	50.524	0.000	0.000	0.000	0.000	0.000	0.000
31	A	40	SER	0	-0.071	-0.046	46.348	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	41	ILE	0	0.141	0.094	45.240	0.001	0.001	0.000	0.000	0.000	0.000
33	A	42	TYR	0	-0.013	-0.023	39.870	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	43	ARG	1	0.859	0.952	44.214	0.036	0.036	0.000	0.000	0.000	0.000
35	A	44	LEU	0	0.096	0.079	46.477	0.000	0.000	0.000	0.000	0.000	0.000
36	A	45	ALA	0	0.031	0.017	43.690	0.000	0.000	0.000	0.000	0.000	0.000
37	A	46	TYR	0	-0.024	-0.004	40.937	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.860	-0.943	44.346	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	48	ASN	0	0.018	0.037	47.288	0.003	0.003	0.000	0.000	0.000	0.000
40	A	49	VAL	0	-0.006	-0.011	42.868	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	50	GLY	0	0.085	0.035	42.319	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	51	ILE	0	-0.101	-0.047	37.776	0.001	0.001	0.000	0.000	0.000	0.000
43	A	52	VAL	0	-0.010	-0.019	40.268	0.002	0.002	0.000	0.000	0.000	0.000
44	A	53	ILE	0	-0.018	-0.024	39.566	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	54	ASP	-1	-0.827	-0.922	39.786	-0.105	-0.105	0.000	0.000	0.000	0.000
46	A	55	PRO	0	-0.080	-0.050	39.768	0.007	0.007	0.000	0.000	0.000	0.000
47	A	56	GLU	-1	-0.948	-0.962	41.903	-0.083	-0.083	0.000	0.000	0.000	0.000
48	A	57	ASN	0	-0.092	-0.045	44.870	0.008	0.008	0.000	0.000	0.000	0.000
49	A	58	LEU	0	-0.010	-0.025	46.563	0.002	0.002	0.000	0.000	0.000	0.000
50	A	59	ILE	0	0.035	0.028	44.342	0.002	0.002	0.000	0.000	0.000	0.000
51	A	60	ILE	0	-0.017	-0.008	43.904	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	61	ALA	0	0.030	0.016	41.884	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	62	THR	0	-0.054	-0.017	43.225	0.001	0.001	0.000	0.000	0.000	0.000
54	A	63	THR	0	-0.007	-0.004	41.894	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	64	LYS	1	0.889	0.945	45.112	0.051	0.051	0.000	0.000	0.000	0.000
56	A	65	GLU	-1	-0.897	-0.956	48.673	-0.047	-0.047	0.000	0.000	0.000	0.000
57	A	66	LEU	0	-0.080	-0.025	50.219	0.002	0.002	0.000	0.000	0.000	0.000
58	A	67	GLU	-1	-0.900	-0.936	52.111	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	68	TYR	0	-0.105	-0.069	53.630	0.000	0.000	0.000	0.000	0.000	0.000
60	A	69	GLU	-1	-0.962	-0.971	55.649	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	70	GLY	0	-0.017	-0.010	57.528	0.001	0.001	0.000	0.000	0.000	0.000
62	A	71	GLU	-1	-0.931	-0.969	56.269	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	72	PHE	0	0.022	-0.033	53.464	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	73	ILE	0	-0.007	0.006	53.138	0.002	0.002	0.000	0.000	0.000	0.000
65	A	74	PRO	0	-0.021	-0.017	52.048	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	75	GLU	-1	-0.873	-0.935	48.683	-0.074	-0.074	0.000	0.000	0.000	0.000
67	A	76	GLY	0	-0.010	-0.003	49.425	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.939	-0.980	47.750	-0.071	-0.071	0.000	0.000	0.000	0.000
69	A	78	ILE	0	-0.031	-0.005	41.648	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	79	SER	0	0.020	-0.012	41.276	0.001	0.001	0.000	0.000	0.000	0.000
71	A	80	PHE	0	0.048	-0.006	33.493	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	81	SER	0	-0.022	-0.004	35.911	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	82	GLU	-1	-0.839	-0.902	36.235	-0.121	-0.121	0.000	0.000	0.000	0.000
74	A	83	LEU	0	-0.041	0.007	36.476	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	84	ARG	1	0.954	0.971	31.984	0.151	0.151	0.000	0.000	0.000	0.000
76	A	85	ASN	0	0.092	0.022	27.910	0.016	0.016	0.000	0.000	0.000	0.000
77	A	86	ASP	-1	-0.944	-0.975	29.648	-0.182	-0.182	0.000	0.000	0.000	0.000
78	A	87	TYR	0	-0.016	-0.026	31.324	0.004	0.004	0.000	0.000	0.000	0.000
79	A	88	GLN	0	0.032	0.038	31.919	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	89	SER	0	0.066	0.015	29.305	0.006	0.006	0.000	0.000	0.000	0.000
81	A	90	LYS	1	0.865	0.944	31.581	0.131	0.131	0.000	0.000	0.000	0.000
82	A	91	LEU	0	0.031	0.015	34.265	0.009	0.009	0.000	0.000	0.000	0.000
83	A	92	VAL	0	0.047	0.025	32.279	0.008	0.008	0.000	0.000	0.000	0.000
84	A	93	LEU	0	-0.020	-0.006	32.221	0.008	0.008	0.000	0.000	0.000	0.000
85	A	94	ARG	1	0.695	0.812	34.454	0.062	0.062	0.000	0.000	0.000	0.000
86	A	95	LEU	0	0.048	0.016	37.334	0.007	0.007	0.000	0.000	0.000	0.000
87	A	96	LEU	0	0.012	0.005	32.007	0.006	0.006	0.000	0.000	0.000	0.000
88	A	97	LYS	1	0.883	0.958	36.690	0.041	0.041	0.000	0.000	0.000	0.000
89	A	98	GLU	-1	-0.860	-0.900	39.075	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	99	ASN	0	-0.079	-0.028	38.815	0.005	0.005	0.000	0.000	0.000	0.000
91	A	100	GLY	0	0.009	0.011	40.202	0.004	0.004	0.000	0.000	0.000	0.000
92	A	101	ILE	0	-0.010	-0.003	33.865	0.005	0.005	0.000	0.000	0.000	0.000
93	A	102	GLY	0	0.046	-0.004	36.177	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	103	GLU	-1	-0.839	-0.931	33.553	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	104	TYR	0	-0.061	-0.022	35.977	0.009	0.009	0.000	0.000	0.000	0.000
96	A	105	GLU	-1	-0.806	-0.923	38.631	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	106	LEU	0	0.098	0.037	32.281	0.007	0.007	0.000	0.000	0.000	0.000
98	A	107	SER	0	-0.033	-0.008	35.122	0.009	0.009	0.000	0.000	0.000	0.000
99	A	108	LYS	1	0.829	0.919	36.173	0.005	0.005	0.000	0.000	0.000	0.000
100	A	109	LEU	0	0.034	0.028	35.901	0.006	0.006	0.000	0.000	0.000	0.000
101	A	110	LEU	0	0.070	0.050	31.201	0.008	0.008	0.000	0.000	0.000	0.000
102	A	111	ARG	1	0.824	0.905	34.686	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	112	LYS	1	0.900	0.961	37.476	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	113	PHE	0	0.021	0.015	33.916	0.005	0.005	0.000	0.000	0.000	0.000
105	A	114	ARG	1	0.901	0.966	31.019	-0.090	-0.090	0.000	0.000	0.000	0.000
106	A	115	LYS	1	0.987	0.984	34.766	-0.066	-0.066	0.000	0.000	0.000	0.000
107	A	116	PRO	0	-0.011	0.000	37.407	0.004	0.004	0.000	0.000	0.000	0.000
108	A	117	LYS	1	0.951	1.002	36.488	-0.090	-0.090	0.000	0.000	0.000	0.000
109	A	118	THR	0	-0.015	-0.013	39.777	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	119	PHE	0	0.020	0.008	36.343	0.005	0.005	0.000	0.000	0.000	0.000
111	A	120	GLY	0	0.050	0.032	41.691	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.810	-0.908	44.920	0.036	0.036	0.000	0.000	0.000	0.000
113	A	122	TYR	0	-0.003	-0.004	41.205	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	123	LYS	1	0.920	0.948	41.027	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	124	VAL	0	-0.007	0.003	34.743	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	125	ILE	0	-0.040	-0.047	37.488	0.002	0.002	0.000	0.000	0.000	0.000
117	A	126	PRO	0	0.022	0.028	33.219	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	127	SER	0	-0.087	-0.057	33.225	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	128	VAL	0	0.029	0.004	30.781	0.005	0.005	0.000	0.000	0.000	0.000
120	A	129	GLU	-1	-0.886	-0.937	28.413	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	130	MET	0	-0.057	-0.026	29.223	0.001	0.001	0.000	0.000	0.000	0.000
122	A	131	SER	0	-0.055	-0.021	27.183	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	132	VAL	0	0.048	0.029	28.120	0.002	0.002	0.000	0.000	0.000	0.000
124	A	133	ILE	0	-0.056	-0.027	22.210	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	134	LYS	1	0.875	0.946	25.607	0.219	0.219	0.000	0.000	0.000	0.000
126	A	135	HIS	0	0.020	0.011	17.832	0.002	0.002	0.000	0.000	0.000	0.000
127	A	136	ASP	-1	-0.820	-0.884	21.770	-0.354	-0.354	0.000	0.000	0.000	0.000
128	A	137	GLU	-1	-0.999	-1.031	23.825	-0.211	-0.211	0.000	0.000	0.000	0.000
129	A	138	ASP	-1	-0.940	-0.959	25.078	-0.183	-0.183	0.000	0.000	0.000	0.000
130	A	139	PHE	0	-0.025	-0.041	26.264	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	140	TYR	0	0.010	0.001	23.175	0.015	0.015	0.000	0.000	0.000	0.000
132	A	141	LEU	0	0.029	0.018	26.204	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	142	VAL	0	-0.050	-0.025	23.656	0.002	0.002	0.000	0.000	0.000	0.000
134	A	143	ILE	0	0.041	0.021	25.683	0.008	0.008	0.000	0.000	0.000	0.000
135	A	144	HIS	0	-0.028	-0.019	24.422	0.012	0.012	0.000	0.000	0.000	0.000
136	A	145	ILE	0	0.014	0.025	26.546	0.002	0.002	0.000	0.000	0.000	0.000
137	A	146	ILE	0	-0.022	0.011	27.608	0.006	0.006	0.000	0.000	0.000	0.000
138	A	147	HIS	0	-0.023	-0.046	29.079	0.013	0.013	0.000	0.000	0.000	0.000
139	A	148	GLN	0	0.033	0.038	33.108	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	149	ILE	0	0.012	0.011	34.879	0.006	0.006	0.000	0.000	0.000	0.000
141	A	150	GLN	0	-0.023	-0.032	38.401	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	151	SER	0	0.027	0.019	42.123	0.005	0.005	0.000	0.000	0.000	0.000
143	A	152	MET	0	-0.058	-0.042	44.555	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	153	LYS	1	0.916	0.984	47.782	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	154	THR	0	0.014	0.012	49.330	0.000	0.000	0.000	0.000	0.000	0.000
146	A	155	LEU	0	0.043	-0.002	48.663	0.001	0.001	0.000	0.000	0.000	0.000
147	A	156	TRP	0	-0.048	-0.018	50.950	0.001	0.001	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.916	-0.969	53.533	0.020	0.020	0.000	0.000	0.000	0.000
149	A	158	LEU	0	-0.102	-0.048	47.326	0.002	0.002	0.000	0.000	0.000	0.000
150	A	159	VAL	0	-0.022	0.002	51.171	0.001	0.001	0.000	0.000	0.000	0.000
151	A	160	ASN	0	-0.007	0.004	53.280	0.000	0.000	0.000	0.000	0.000	0.000
152	A	161	LYS	1	0.861	0.914	56.519	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	162	ASP	-1	-0.794	-0.899	57.147	0.014	0.014	0.000	0.000	0.000	0.000
154	A	163	PRO	0	-0.044	-0.044	56.637	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	164	LYS	1	0.828	0.932	56.078	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.740	-0.853	52.966	0.025	0.025	0.000	0.000	0.000	0.000
157	A	166	LEU	0	-0.063	-0.036	52.039	0.000	0.000	0.000	0.000	0.000	0.000
158	A	167	GLU	-1	-0.929	-0.990	51.220	0.003	0.003	0.000	0.000	0.000	0.000
159	A	168	GLU	-1	-0.881	-0.943	50.523	0.018	0.018	0.000	0.000	0.000	0.000
160	A	169	PHE	0	0.024	0.013	45.272	0.000	0.000	0.000	0.000	0.000	0.000
161	A	170	LEU	0	-0.066	-0.048	46.410	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	171	MET	0	-0.025	-0.007	45.887	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	172	THR	0	-0.031	0.001	44.167	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	173	HIS	0	-0.035	-0.015	41.059	0.004	0.004	0.000	0.000	0.000	0.000
165	A	174	LYS	1	0.906	0.969	41.639	0.011	0.011	0.000	0.000	0.000	0.000
166	A	175	GLU	-1	-0.937	-0.980	37.369	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	176	ASN	0	-0.038	-0.021	34.997	0.003	0.003	0.000	0.000	0.000	0.000
168	A	177	LEU	0	-0.042	0.005	38.247	0.000	0.000	0.000	0.000	0.000	0.000
169	A	178	MET	0	-0.049	-0.027	38.219	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	179	LEU	0	0.016	0.010	42.628	0.004	0.004	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.899	0.969	42.376	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	181	ASP	-1	-0.725	-0.850	46.612	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	182	ILE	0	-0.061	-0.037	48.601	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	183	ALA	0	0.032	0.025	50.864	0.001	0.001	0.000	0.000	0.000	0.000
175	A	184	SER	0	0.003	0.004	51.760	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	185	PRO	0	0.019	0.009	51.748	0.001	0.001	0.000	0.000	0.000	0.000
177	A	186	LEU	0	0.024	0.004	48.963	0.000	0.000	0.000	0.000	0.000	0.000
178	A	187	LYS	1	0.826	0.936	46.469	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	188	THR	0	0.020	0.010	46.153	0.000	0.000	0.000	0.000	0.000	0.000
180	A	189	VAL	0	0.020	0.010	41.664	0.003	0.003	0.000	0.000	0.000	0.000
181	A	190	TYR	0	-0.026	-0.031	44.869	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	191	LYS	1	0.961	0.988	39.013	0.032	0.032	0.000	0.000	0.000	0.000
183	A	192	PRO	0	0.036	0.016	44.484	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	193	CYS	0	-0.099	-0.029	46.404	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	194	PHE	0	0.036	0.006	45.435	0.002	0.002	0.000	0.000	0.000	0.000
186	A	195	GLU	-1	-0.943	-0.983	48.897	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	196	GLU	-1	-0.926	-0.972	47.713	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	197	TYR	0	-0.021	-0.018	45.319	0.001	0.001	0.000	0.000	0.000	0.000
189	A	198	THR	0	0.011	0.030	47.263	0.003	0.003	0.000	0.000	0.000	0.000
190	A	199	LYS	1	0.903	0.937	42.274	0.000	0.000	0.000	0.000	0.000	0.000
191	A	200	LYS	1	1.019	1.022	47.640	0.007	0.007	0.000	0.000	0.000	0.000
192	A	201	PRO	0	-0.005	0.016	49.789	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	202	LYS	1	0.947	0.968	50.989	0.019	0.019	0.000	0.000	0.000	0.000
194	A	203	LEU	0	-0.009	-0.006	53.098	0.000	0.000	0.000	0.000	0.000	0.000
195	A	204	ASP	-1	-0.794	-0.870	56.091	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	205	HIS	0	0.029	0.002	59.756	0.000	0.000	0.000	0.000	0.000	0.000
197	A	206	ASN	0	0.022	0.025	62.398	0.001	0.001	0.000	0.000	0.000	0.000
198	A	207	GLN	0	0.087	0.019	63.910	0.000	0.000	0.000	0.000	0.000	0.000
199	A	208	GLU	-1	-0.887	-0.933	65.982	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	209	ILE	0	-0.050	-0.012	60.084	0.000	0.000	0.000	0.000	0.000	0.000
201	A	210	VAL	0	-0.002	0.000	60.626	0.000	0.000	0.000	0.000	0.000	0.000
202	A	211	LYS	1	0.991	0.994	62.255	0.000	0.000	0.000	0.000	0.000	0.000
203	A	212	TYR	0	0.024	0.013	61.898	0.000	0.000	0.000	0.000	0.000	0.000
204	A	213	TRP	0	0.039	0.012	58.691	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	214	TYR	0	-0.014	-0.013	59.991	0.000	0.000	0.000	0.000	0.000	0.000
206	A	215	ASN	0	-0.056	-0.034	61.383	0.000	0.000	0.000	0.000	0.000	0.000
207	A	216	TYR	0	0.038	0.023	57.679	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	217	HIS	1	0.754	0.841	54.768	0.004	0.004	0.000	0.000	0.000	0.000
209	A	218	ILE	0	-0.020	-0.006	59.712	0.000	0.000	0.000	0.000	0.000	0.000
210	A	219	GLU	-1	-0.904	-0.952	62.637	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	220	ARG	1	0.942	0.984	57.955	0.014	0.014	0.000	0.000	0.000	0.000
212	A	221	TYR	0	-0.087	-0.059	55.054	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	222	TRP	0	-0.019	-0.011	55.409	0.001	0.001	0.000	0.000	0.000	0.000
214	A	223	ASN	0	0.052	0.029	61.843	0.001	0.001	0.000	0.000	0.000	0.000
215	A	224	THR	0	0.027	0.008	64.479	0.000	0.000	0.000	0.000	0.000	0.000
216	A	225	PRO	0	0.027	0.010	66.238	0.001	0.001	0.000	0.000	0.000	0.000
217	A	226	GLU	-1	-0.885	-0.939	65.020	0.006	0.006	0.000	0.000	0.000	0.000
218	A	227	ALA	0	0.016	0.015	61.501	0.001	0.001	0.000	0.000	0.000	0.000
219	A	228	LYS	1	0.923	0.959	62.360	0.001	0.001	0.000	0.000	0.000	0.000
220	A	229	LEU	0	0.017	0.009	64.528	0.001	0.001	0.000	0.000	0.000	0.000
221	A	230	GLU	-1	-0.942	-0.967	57.758	0.010	0.010	0.000	0.000	0.000	0.000
222	A	231	PHE	0	0.000	-0.002	58.440	0.001	0.001	0.000	0.000	0.000	0.000
223	A	232	TYR	0	-0.009	-0.017	60.628	0.001	0.001	0.000	0.000	0.000	0.000
224	A	233	ARG	1	0.911	0.973	61.630	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	234	LYS	1	0.895	0.965	52.234	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	235	PHE	0	-0.023	-0.029	54.140	0.001	0.001	0.000	0.000	0.000	0.000
227	A	236	GLY	0	0.074	0.062	59.018	0.000	0.000	0.000	0.000	0.000	0.000
228	A	237	GLN	0	-0.018	-0.028	62.582	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	238	VAL	0	-0.037	-0.006	62.803	0.000	0.000	0.000	0.000	0.000	0.000
230	A	239	ASP	-1	-0.820	-0.890	61.439	0.010	0.010	0.000	0.000	0.000	0.000
231	A	240	LEU	0	0.002	-0.023	62.612	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.966	0.985	63.472	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	242	GLN	0	-0.038	-0.024	57.989	0.000	0.000	0.000	0.000	0.000	0.000
234	A	243	PRO	0	0.011	0.011	56.794	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	244	ALA	0	-0.031	-0.023	57.290	0.000	0.000	0.000	0.000	0.000	0.000
236	A	245	ILE	0	0.025	-0.003	50.629	0.000	0.000	0.000	0.000	0.000	0.000
237	A	246	LEU	0	0.033	0.030	52.849	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	247	ALA	0	0.043	-0.011	48.476	0.000	0.000	0.000	0.000	0.000	0.000
239	A	248	LYS	1	0.792	0.947	45.723	0.027	0.027	0.000	0.000	0.000	0.000
240	A	249	PHE	0	0.043	0.007	45.731	0.001	0.001	0.000	0.000	0.000	0.000
241	A	250	ALA	0	0.012	0.019	41.136	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	251	SER	0	-0.020	-0.009	40.508	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	252	LYS	1	0.692	0.917	41.410	0.041	0.041	0.000	0.000	0.000	0.000
244	A	253	ILE	0	0.117	0.046	39.235	0.000	0.000	0.000	0.000	0.000	0.000
245	A	254	LYS	1	1.108	1.065	41.486	0.070	0.070	0.000	0.000	0.000	0.000
246	A	255	LYS	1	1.043	0.940	45.399	0.039	0.039	0.000	0.000	0.000	0.000
247	A	256	ASN	0	0.046	-0.012	44.135	0.000	0.000	0.000	0.000	0.000	0.000
248	A	257	LYS	1	0.841	0.854	44.092	0.053	0.053	0.000	0.000	0.000	0.000
249	A	258	ASN	0	0.014	0.052	47.641	0.001	0.001	0.000	0.000	0.000	0.000
250	A	259	TYR	0	0.003	-0.010	50.118	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	260	LYS	1	0.919	0.964	50.942	0.027	0.027	0.000	0.000	0.000	0.000
252	A	261	ILE	0	-0.014	0.010	50.484	0.000	0.000	0.000	0.000	0.000	0.000
253	A	262	TYR	0	0.001	-0.023	53.170	0.000	0.000	0.000	0.000	0.000	0.000
254	A	263	LEU	0	-0.063	-0.030	49.536	0.000	0.000	0.000	0.000	0.000	0.000
255	A	264	LEU	0	0.054	0.031	54.096	0.000	0.000	0.000	0.000	0.000	0.000
256	A	265	PRO	0	0.056	0.036	52.981	0.001	0.001	0.000	0.000	0.000	0.000
257	A	266	GLN	0	0.018	0.012	53.646	0.001	0.001	0.000	0.000	0.000	0.000
258	A	267	LEU	0	-0.060	-0.040	54.652	0.001	0.001	0.000	0.000	0.000	0.000
259	A	268	VAL	0	-0.031	-0.005	49.482	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	269	VAL	0	0.011	0.016	45.889	0.002	0.002	0.000	0.000	0.000	0.000
261	A	270	PRO	0	0.042	0.020	44.155	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	271	THR	0	-0.109	-0.069	40.085	0.002	0.002	0.000	0.000	0.000	0.000
263	A	272	TYR	0	0.053	0.030	37.037	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	273	ASN	0	0.001	0.006	33.200	0.004	0.004	0.000	0.000	0.000	0.000
265	A	274	ALA	0	0.061	0.014	32.038	0.000	0.000	0.000	0.000	0.000	0.000
266	A	275	GLU	-1	-0.808	-0.910	27.498	0.034	0.034	0.000	0.000	0.000	0.000
267	A	276	GLN	0	-0.106	-0.047	28.750	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	277	LEU	0	-0.010	-0.007	31.268	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	278	GLU	-1	-0.953	-0.971	26.895	0.076	0.076	0.000	0.000	0.000	0.000
270	A	279	SER	0	-0.016	-0.019	31.687	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	280	ASP	-1	-0.869	-0.922	33.099	0.086	0.086	0.000	0.000	0.000	0.000
272	A	281	VAL	0	-0.052	-0.009	34.586	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.009	-0.025	35.167	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	283	LYS	1	0.919	0.953	33.668	-0.097	-0.097	0.000	0.000	0.000	0.000
275	A	284	GLU	-1	-0.876	-0.941	33.291	0.092	0.092	0.000	0.000	0.000	0.000
276	A	285	ILE	0	-0.015	-0.007	34.357	0.002	0.002	0.000	0.000	0.000	0.000
277	A	286	LEU	0	0.042	0.023	28.837	0.003	0.003	0.000	0.000	0.000	0.000
278	A	287	GLU	-1	-0.916	-0.945	29.686	0.139	0.139	0.000	0.000	0.000	0.000
279	A	288	TYR	0	-0.063	-0.049	29.641	0.008	0.008	0.000	0.000	0.000	0.000
280	A	289	THR	0	-0.034	-0.023	30.187	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	290	LYS	1	0.888	0.951	23.178	-0.121	-0.121	0.000	0.000	0.000	0.000
282	A	291	LEU	0	-0.028	-0.016	25.440	0.009	0.009	0.000	0.000	0.000	0.000
283	A	292	MET	0	-0.019	-0.003	19.855	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	293	PRO	0	-0.018	-0.021	17.508	-0.022	-0.022	0.000	0.000	0.000	0.000
285	A	294	GLU	-1	-0.860	-0.943	19.556	0.249	0.249	0.000	0.000	0.000	0.000
286	A	295	GLU	-1	-0.776	-0.868	22.049	0.158	0.158	0.000	0.000	0.000	0.000
287	A	296	ARG	1	0.818	0.911	22.301	-0.095	-0.095	0.000	0.000	0.000	0.000
288	A	297	LYS	1	0.891	0.946	20.460	-0.166	-0.166	0.000	0.000	0.000	0.000
289	A	298	GLU	-1	-0.881	-0.929	23.690	0.124	0.124	0.000	0.000	0.000	0.000
290	A	299	LEU	0	-0.035	-0.026	26.874	-0.018	-0.018	0.000	0.000	0.000	0.000
291	A	300	LEU	0	-0.044	-0.034	24.163	-0.014	-0.014	0.000	0.000	0.000	0.000
292	A	301	GLU	-1	-0.821	-0.899	24.906	0.088	0.088	0.000	0.000	0.000	0.000
293	A	302	ASN	0	-0.038	-0.022	28.560	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	303	ILE	0	-0.055	-0.030	30.461	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	304	LEU	0	-0.022	-0.027	27.266	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	305	ALA	0	-0.027	-0.002	31.803	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	306	GLU	-1	-0.957	-0.983	34.054	0.028	0.028	0.000	0.000	0.000	0.000
298	A	307	VAL	0	-0.095	-0.038	33.775	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	308	ASP	-1	-0.921	-0.948	36.572	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	309	SER	0	-0.008	-0.017	36.971	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	310	ASP	-1	-0.838	-0.915	35.758	-0.043	-0.043	0.000	0.000	0.000	0.000
302	A	311	ILE	0	-0.050	-0.012	34.959	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	312	ILE	0	-0.029	-0.018	30.625	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	313	ASP	-1	-0.918	-0.960	27.959	-0.071	-0.071	0.000	0.000	0.000	0.000
305	A	314	LYS	1	1.003	0.987	29.854	0.005	0.005	0.000	0.000	0.000	0.000
306	A	315	SER	0	-0.010	-0.003	25.308	0.015	0.015	0.000	0.000	0.000	0.000
307	A	316	LEU	0	-0.034	-0.020	22.206	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	317	SER	0	-0.004	-0.004	20.522	0.013	0.013	0.000	0.000	0.000	0.000
309	A	318	GLU	-1	-0.921	-0.962	16.758	0.038	0.038	0.000	0.000	0.000	0.000
310	A	319	ILE	0	-0.050	-0.030	13.196	-0.046	-0.046	0.000	0.000	0.000	0.000
311	A	320	GLU	-1	-0.894	-0.950	9.815	-0.921	-0.921	0.000	0.000	0.000	0.000
312	A	321	VAL	0	-0.077	-0.041	7.434	-0.123	-0.123	0.000	0.000	0.000	0.000
313	A	322	GLU	-1	-0.877	-0.953	4.931	-5.901	-5.901	0.000	0.000	0.000	0.000
314	A	323	LYS	1	0.887	0.950	2.341	-10.769	-8.198	1.920	-1.658	-2.833	0.020
315	A	324	ILE	0	-0.003	-0.005	2.685	-5.466	-3.833	0.989	-1.257	-1.366	-0.012
316	A	325	ALA	0	0.015	0.003	3.030	1.857	3.115	0.352	-0.520	-1.090	0.002
317	A	326	GLN	0	0.012	-0.017	4.073	-1.688	-1.485	0.028	-0.070	-0.161	0.001
318	A	327	GLU	-1	-0.886	-0.935	6.097	-0.472	-0.472	0.000	0.000	0.000	0.000
319	A	328	LEU	0	-0.044	-0.022	5.624	-0.279	-0.279	0.000	0.000	0.000	0.000
320	A	329	GLU	-1	-0.832	-0.908	8.967	0.633	0.633	0.000	0.000	0.000	0.000
321	A	330	ASN	0	-0.028	-0.017	10.645	-0.058	-0.058	0.000	0.000	0.000	0.000
322	A	331	LYS	1	0.961	0.990	10.603	0.088	0.088	0.000	0.000	0.000	0.000
323	A	332	ILE	0	0.018	0.048	14.763	-0.050	-0.050	0.000	0.000	0.000	0.000
324	A	333	ARG	1	0.929	0.971	17.903	-0.063	-0.063	0.000	0.000	0.000	0.000
325	A	334	VAL	0	0.036	0.019	20.552	-0.032	-0.032	0.000	0.000	0.000	0.000
326	A	335	ARG	1	0.880	0.932	23.904	-0.038	-0.038	0.000	0.000	0.000	0.000
327	A	336	ASP	-1	-0.771	-0.876	26.561	0.130	0.130	0.000	0.000	0.000	0.000
328	A	337	ASP	-1	-0.893	-0.972	29.792	0.086	0.086	0.000	0.000	0.000	0.000
329	A	338	LYS	1	0.825	0.929	31.038	-0.112	-0.112	0.000	0.000	0.000	0.000
330	A	339	GLY	0	0.034	0.010	29.426	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	340	ASN	0	-0.071	-0.018	25.791	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	341	SER	0	-0.018	-0.014	22.360	-0.015	-0.015	0.000	0.000	0.000	0.000
333	A	342	VAL	0	0.003	-0.002	19.675	0.020	0.020	0.000	0.000	0.000	0.000
334	A	343	PRO	0	-0.011	-0.005	15.774	-0.035	-0.035	0.000	0.000	0.000	0.000
335	A	344	ILE	0	0.031	0.003	18.270	0.029	0.029	0.000	0.000	0.000	0.000
336	A	345	SER	0	-0.060	-0.042	15.840	0.102	0.102	0.000	0.000	0.000	0.000
337	A	346	GLN	0	0.009	0.014	18.072	0.039	0.039	0.000	0.000	0.000	0.000
338	A	347	NME	0	-0.023	0.004	19.199	-0.019	-0.019	0.000	0.000	0.000	0.000
339	A	354	ACE	0	0.027	0.007	33.989	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	355	LEU	0	-0.024	-0.027	28.758	0.015	0.015	0.000	0.000	0.000	0.000
341	A	356	LEU	0	0.006	0.016	31.799	-0.013	-0.013	0.000	0.000	0.000	0.000
342	A	357	TRP	0	0.100	0.048	33.791	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	358	THR	0	0.030	0.002	35.116	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	359	ASN	0	-0.036	-0.012	31.594	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	360	TYR	0	0.044	0.015	35.138	0.004	0.004	0.000	0.000	0.000	0.000
346	A	361	SER	0	-0.070	-0.024	37.835	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	362	ARG	1	0.865	0.898	37.190	-0.110	-0.110	0.000	0.000	0.000	0.000
348	A	363	LYS	1	1.018	1.019	37.033	-0.103	-0.103	0.000	0.000	0.000	0.000
349	A	364	TYR	0	-0.021	-0.022	33.013	0.012	0.012	0.000	0.000	0.000	0.000
350	A	365	PRO	0	-0.045	-0.007	29.619	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	366	VAL	0	0.049	0.014	31.612	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	367	ILE	0	-0.011	-0.005	27.287	0.010	0.010	0.000	0.000	0.000	0.000
353	A	368	LEU	0	-0.019	-0.005	29.878	-0.011	-0.011	0.000	0.000	0.000	0.000
354	A	369	PRO	0	0.002	-0.015	29.722	0.001	0.001	0.000	0.000	0.000	0.000
355	A	370	TYR	0	-0.032	-0.001	25.072	0.004	0.004	0.000	0.000	0.000	0.000
356	A	371	GLU	-1	-0.862	-0.941	29.808	-0.038	-0.038	0.000	0.000	0.000	0.000
357	A	372	VAL	0	-0.017	-0.012	32.158	0.007	0.007	0.000	0.000	0.000	0.000
358	A	373	PRO	0	0.021	0.027	34.349	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	374	GLU	-1	-0.898	-0.963	37.007	-0.015	-0.015	0.000	0.000	0.000	0.000
360	A	375	LYS	1	0.821	0.916	40.147	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	376	PHE	0	-0.029	-0.040	37.323	0.002	0.002	0.000	0.000	0.000	0.000
362	A	377	ARG	1	0.933	0.987	38.861	0.007	0.007	0.000	0.000	0.000	0.000
363	A	378	LYS	1	0.947	0.984	43.789	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	379	ILE	0	-0.006	-0.004	42.856	0.001	0.001	0.000	0.000	0.000	0.000
365	A	380	ARG	1	0.969	0.986	46.914	-0.011	-0.011	0.000	0.000	0.000	0.000
366	A	381	GLU	-1	-0.914	-0.947	48.161	0.028	0.028	0.000	0.000	0.000	0.000
367	A	382	ILE	0	-0.012	-0.014	42.405	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	383	PRO	0	-0.030	-0.006	46.292	0.003	0.003	0.000	0.000	0.000	0.000
369	A	384	MET	0	0.051	0.042	42.923	0.001	0.001	0.000	0.000	0.000	0.000
370	A	385	PHE	0	0.000	-0.015	45.116	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	386	ILE	0	-0.007	0.009	43.314	0.004	0.004	0.000	0.000	0.000	0.000
372	A	387	ILE	0	0.002	-0.009	44.343	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	388	LEU	0	-0.007	-0.025	44.319	0.005	0.005	0.000	0.000	0.000	0.000
374	A	389	ASP	-1	-0.723	-0.856	44.637	0.057	0.057	0.000	0.000	0.000	0.000
375	A	390	SER	0	0.010	-0.014	46.450	0.003	0.003	0.000	0.000	0.000	0.000
376	A	391	GLY	0	0.001	-0.040	48.184	0.001	0.001	0.000	0.000	0.000	0.000
377	A	392	LEU	0	-0.084	-0.050	42.170	0.004	0.004	0.000	0.000	0.000	0.000
378	A	393	LEU	0	0.057	0.037	45.110	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	394	ALA	0	0.074	0.027	46.646	0.002	0.002	0.000	0.000	0.000	0.000
380	A	395	ASP	-1	-0.935	-0.974	44.371	0.094	0.094	0.000	0.000	0.000	0.000
381	A	396	ILE	0	0.019	0.009	40.930	0.005	0.005	0.000	0.000	0.000	0.000
382	A	397	GLN	0	-0.025	-0.025	42.926	0.000	0.000	0.000	0.000	0.000	0.000
383	A	398	ASN	0	0.017	-0.003	44.945	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	399	PHE	0	-0.042	-0.009	36.389	0.001	0.001	0.000	0.000	0.000	0.000
385	A	400	ALA	0	0.052	0.019	40.055	0.002	0.002	0.000	0.000	0.000	0.000
386	A	401	THR	0	0.005	0.023	41.047	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	402	ASN	0	-0.008	-0.013	42.451	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	403	GLU	-1	-0.743	-0.840	35.624	0.132	0.132	0.000	0.000	0.000	0.000
389	A	404	PHE	0	0.002	-0.017	37.703	0.001	0.001	0.000	0.000	0.000	0.000
390	A	405	ARG	1	0.851	0.919	40.071	-0.068	-0.068	0.000	0.000	0.000	0.000
391	A	406	GLU	-1	-0.871	-0.941	38.269	0.089	0.089	0.000	0.000	0.000	0.000
392	A	407	LEU	0	-0.024	0.000	34.718	0.000	0.000	0.000	0.000	0.000	0.000
393	A	408	VAL	0	0.007	-0.015	37.263	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	409	LYS	1	0.856	0.927	39.942	-0.081	-0.081	0.000	0.000	0.000	0.000
395	A	410	SER	0	-0.030	0.007	34.804	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	411	MET	0	-0.078	-0.034	36.123	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	412	TYR	0	-0.044	-0.027	37.122	-0.007	-0.007	0.000	0.000	0.000	0.000
398	A	413	TYR	0	0.009	-0.009	35.620	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	414	NME	0	0.003	0.027	37.284	0.004	0.004	0.000	0.000	0.000	0.000
400	A	442	ACE	0	0.026	0.001	50.130	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	443	GLU	-1	-0.871	-0.932	47.025	0.060	0.060	0.000	0.000	0.000	0.000
402	A	444	LYS	1	0.932	0.983	49.085	-0.038	-0.038	0.000	0.000	0.000	0.000
403	A	445	VAL	0	-0.003	0.001	48.424	0.001	0.001	0.000	0.000	0.000	0.000
404	A	446	ILE	0	-0.023	-0.012	48.999	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	447	THR	0	-0.024	-0.008	48.955	0.004	0.004	0.000	0.000	0.000	0.000
406	A	448	GLU	-1	-0.810	-0.903	49.779	0.036	0.036	0.000	0.000	0.000	0.000
407	A	449	ASP	-1	-0.854	-0.910	49.528	0.049	0.049	0.000	0.000	0.000	0.000
408	A	450	LEU	0	0.033	0.001	44.263	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	451	ASN	0	-0.052	-0.016	46.463	0.000	0.000	0.000	0.000	0.000	0.000
410	A	452	SER	0	-0.032	-0.008	47.854	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	453	ASP	-1	-0.845	-0.938	50.648	0.027	0.027	0.000	0.000	0.000	0.000
412	A	454	LYS	1	0.950	0.956	52.095	-0.029	-0.029	0.000	0.000	0.000	0.000
413	A	455	GLY	0	0.050	0.050	51.907	0.000	0.000	0.000	0.000	0.000	0.000
414	A	456	ILE	0	-0.013	-0.012	46.993	0.000	0.000	0.000	0.000	0.000	0.000
415	A	457	ILE	0	-0.046	-0.023	50.240	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	458	GLU	-1	-0.782	-0.897	53.254	0.027	0.027	0.000	0.000	0.000	0.000
417	A	459	VAL	0	-0.058	-0.017	47.794	0.000	0.000	0.000	0.000	0.000	0.000
418	A	460	VAL	0	-0.026	-0.022	48.896	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	461	GLU	-1	-0.872	-0.928	51.066	0.019	0.019	0.000	0.000	0.000	0.000
420	A	462	GLN	0	-0.014	-0.001	53.119	0.000	0.000	0.000	0.000	0.000	0.000
421	A	463	VAL	0	-0.034	-0.025	48.063	0.000	0.000	0.000	0.000	0.000	0.000
422	A	464	SER	0	-0.054	-0.043	51.403	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	465	SER	0	-0.032	-0.005	52.956	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	466	PHE	0	-0.006	-0.014	52.541	0.000	0.000	0.000	0.000	0.000	0.000
425	A	467	MET	0	-0.022	0.004	47.571	0.001	0.001	0.000	0.000	0.000	0.000
426	A	468	LYS	1	0.903	0.960	51.923	-0.019	-0.019	0.000	0.000	0.000	0.000
427	A	469	GLY	0	-0.012	-0.011	54.563	0.001	0.001	0.000	0.000	0.000	0.000
428	A	470	LYS	1	0.875	0.947	49.812	-0.021	-0.021	0.000	0.000	0.000	0.000
429	A	471	GLU	-1	-0.895	-0.956	47.068	0.003	0.003	0.000	0.000	0.000	0.000
430	A	472	LEU	0	-0.056	-0.036	41.030	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	473	GLY	0	0.039	0.031	44.635	0.001	0.001	0.000	0.000	0.000	0.000
432	A	474	LEU	0	-0.002	-0.006	39.247	0.000	0.000	0.000	0.000	0.000	0.000
433	A	475	ALA	0	0.007	0.004	41.699	0.001	0.001	0.000	0.000	0.000	0.000
434	A	476	PHE	0	-0.026	-0.019	37.343	0.002	0.002	0.000	0.000	0.000	0.000
435	A	477	ILE	0	0.011	0.005	39.922	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	478	ALA	0	0.019	0.027	39.502	0.006	0.006	0.000	0.000	0.000	0.000
437	A	479	ALA	0	0.022	-0.006	40.037	-0.005	-0.005	0.000	0.000	0.000	0.000
438	A	480	ARG	1	0.834	0.956	40.058	-0.053	-0.053	0.000	0.000	0.000	0.000
439	A	481	ASN	0	0.008	-0.024	36.811	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	482	LYS	1	0.945	0.966	39.035	-0.069	-0.069	0.000	0.000	0.000	0.000
441	A	483	LEU	0	-0.009	0.034	41.420	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	484	SER	0	0.081	0.046	40.530	0.003	0.003	0.000	0.000	0.000	0.000
443	A	485	SER	0	0.047	-0.008	37.145	0.003	0.003	0.000	0.000	0.000	0.000
444	A	486	GLU	-1	-0.920	-0.950	39.473	0.019	0.019	0.000	0.000	0.000	0.000
445	A	487	LYS	1	0.946	0.966	42.538	-0.039	-0.039	0.000	0.000	0.000	0.000
446	A	488	PHE	0	-0.005	0.001	38.895	0.000	0.000	0.000	0.000	0.000	0.000
447	A	489	GLU	-1	-0.888	-0.949	38.421	0.017	0.017	0.000	0.000	0.000	0.000
448	A	490	GLU	-1	-0.962	-0.997	40.783	0.019	0.019	0.000	0.000	0.000	0.000
449	A	491	ILE	0	-0.009	-0.001	43.149	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	492	LYS	1	0.920	0.961	35.708	-0.040	-0.040	0.000	0.000	0.000	0.000
451	A	493	ARG	1	0.943	0.999	41.816	-0.012	-0.012	0.000	0.000	0.000	0.000
452	A	494	ARG	1	0.917	0.950	43.201	-0.021	-0.021	0.000	0.000	0.000	0.000
453	A	495	LEU	0	0.032	0.021	43.686	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	496	PHE	0	0.037	0.030	40.986	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	497	ASN	0	-0.041	-0.022	43.948	-0.005	-0.005	0.000	0.000	0.000	0.000
456	A	498	LEU	0	-0.036	-0.015	47.109	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	499	ASN	0	-0.043	-0.017	44.994	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	500	VAL	0	0.008	0.003	43.618	0.002	0.002	0.000	0.000	0.000	0.000
459	A	501	ILE	0	0.017	0.017	37.387	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	502	SER	0	0.018	0.002	39.180	0.004	0.004	0.000	0.000	0.000	0.000
461	A	503	GLN	0	0.001	0.001	32.505	-0.006	-0.006	0.000	0.000	0.000	0.000
462	A	504	VAL	0	-0.004	0.004	36.102	0.001	0.001	0.000	0.000	0.000	0.000
463	A	505	VAL	0	-0.013	-0.001	34.349	0.008	0.008	0.000	0.000	0.000	0.000
464	A	506	ASN	0	0.028	0.013	33.287	0.002	0.002	0.000	0.000	0.000	0.000
465	A	507	GLU	-1	-0.874	-0.972	36.331	0.098	0.098	0.000	0.000	0.000	0.000
466	A	508	ASP	-1	-0.977	-0.979	32.143	0.156	0.156	0.000	0.000	0.000	0.000
467	A	509	THR	0	-0.020	-0.017	31.242	0.014	0.014	0.000	0.000	0.000	0.000
468	A	510	LEU	0	-0.014	-0.010	33.208	0.008	0.008	0.000	0.000	0.000	0.000
469	A	511	LYS	1	0.932	0.966	36.297	-0.111	-0.111	0.000	0.000	0.000	0.000
470	A	512	ASN	0	-0.036	-0.013	31.974	0.004	0.004	0.000	0.000	0.000	0.000
471	A	513	LYS	1	0.919	0.984	27.732	-0.181	-0.181	0.000	0.000	0.000	0.000
472	A	514	ARG	1	0.903	0.958	31.238	-0.132	-0.132	0.000	0.000	0.000	0.000
473	A	515	ASP	-1	-0.861	-0.932	30.891	0.223	0.223	0.000	0.000	0.000	0.000
474	A	516	LYS	1	0.945	0.954	27.176	-0.306	-0.306	0.000	0.000	0.000	0.000
475	A	517	TYR	0	-0.021	0.000	30.282	-0.009	-0.009	0.000	0.000	0.000	0.000
476	A	518	ASP	-1	-0.719	-0.839	34.836	0.122	0.122	0.000	0.000	0.000	0.000
477	A	519	ARG	1	0.993	1.001	36.457	-0.136	-0.136	0.000	0.000	0.000	0.000
478	A	520	ASN	0	-0.085	-0.040	37.818	-0.007	-0.007	0.000	0.000	0.000	0.000
479	A	521	ARG	1	0.856	0.938	33.979	-0.163	-0.163	0.000	0.000	0.000	0.000
480	A	522	LEU	0	-0.039	-0.001	32.495	0.008	0.008	0.000	0.000	0.000	0.000
481	A	523	ASP	-1	-0.866	-0.949	28.144	0.248	0.248	0.000	0.000	0.000	0.000
482	A	524	LEU	0	0.034	0.020	26.289	-0.012	-0.012	0.000	0.000	0.000	0.000
483	A	525	PHE	0	0.022	0.007	20.999	-0.007	-0.007	0.000	0.000	0.000	0.000
484	A	526	VAL	0	0.029	0.002	25.522	-0.011	-0.011	0.000	0.000	0.000	0.000
485	A	527	ARG	1	0.782	0.869	28.136	-0.151	-0.151	0.000	0.000	0.000	0.000
486	A	528	HIS	0	-0.010	-0.007	25.847	-0.015	-0.015	0.000	0.000	0.000	0.000
487	A	529	ASN	0	-0.021	-0.014	23.318	-0.023	-0.023	0.000	0.000	0.000	0.000
488	A	530	LEU	0	-0.016	0.003	27.055	-0.017	-0.017	0.000	0.000	0.000	0.000
489	A	531	LEU	0	0.023	0.017	30.149	-0.013	-0.013	0.000	0.000	0.000	0.000
490	A	532	PHE	0	-0.007	-0.022	23.448	-0.008	-0.008	0.000	0.000	0.000	0.000
491	A	533	GLN	0	-0.001	0.018	28.265	-0.024	-0.024	0.000	0.000	0.000	0.000
492	A	534	VAL	0	0.012	0.015	30.078	-0.013	-0.013	0.000	0.000	0.000	0.000
493	A	535	LEU	0	0.035	0.004	30.160	-0.010	-0.010	0.000	0.000	0.000	0.000
494	A	536	SER	0	-0.051	-0.020	28.534	-0.012	-0.012	0.000	0.000	0.000	0.000
495	A	537	LYS	1	0.841	0.922	30.501	-0.066	-0.066	0.000	0.000	0.000	0.000
496	A	538	LEU	0	-0.049	-0.025	33.728	-0.007	-0.007	0.000	0.000	0.000	0.000
497	A	539	GLY	0	0.051	0.029	32.299	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	540	VAL	0	-0.045	-0.022	31.070	-0.005	-0.005	0.000	0.000	0.000	0.000
499	A	541	LYS	1	0.867	0.968	27.927	0.022	0.022	0.000	0.000	0.000	0.000
500	A	542	TYR	0	0.011	-0.008	24.695	-0.004	-0.004	0.000	0.000	0.000	0.000
501	A	543	TYR	0	-0.024	-0.038	21.852	0.023	0.023	0.000	0.000	0.000	0.000
502	A	544	VAL	0	0.026	0.045	21.573	-0.021	-0.021	0.000	0.000	0.000	0.000
503	A	545	LEU	0	-0.017	-0.006	16.201	0.031	0.031	0.000	0.000	0.000	0.000
504	A	546	ASP	-1	-0.955	-0.968	15.592	-0.082	-0.082	0.000	0.000	0.000	0.000
505	A	547	TYR	0	-0.063	-0.107	13.034	-0.056	-0.056	0.000	0.000	0.000	0.000
506	A	548	ARG	1	0.961	0.986	16.871	0.190	0.190	0.000	0.000	0.000	0.000
507	A	549	PHE	0	-0.020	0.015	17.068	-0.049	-0.049	0.000	0.000	0.000	0.000
508	A	550	ASN	0	-0.019	-0.011	19.077	0.009	0.009	0.000	0.000	0.000	0.000
509	A	551	TYR	0	0.000	-0.032	19.360	-0.005	-0.005	0.000	0.000	0.000	0.000
510	A	552	ASP	-1	-0.787	-0.884	23.748	-0.167	-0.167	0.000	0.000	0.000	0.000
511	A	553	TYR	0	-0.010	-0.031	26.431	0.017	0.017	0.000	0.000	0.000	0.000
512	A	554	ILE	0	-0.039	-0.006	21.317	-0.020	-0.020	0.000	0.000	0.000	0.000
513	A	555	ILE	0	-0.006	-0.022	24.683	0.021	0.021	0.000	0.000	0.000	0.000
514	A	556	GLY	0	-0.021	0.003	26.678	-0.016	-0.016	0.000	0.000	0.000	0.000
515	A	557	ILE	0	0.001	-0.001	27.420	0.013	0.013	0.000	0.000	0.000	0.000
516	A	558	ASP	-1	-0.902	-0.968	29.939	-0.066	-0.066	0.000	0.000	0.000	0.000
517	A	559	VAL	0	-0.012	0.003	32.467	0.004	0.004	0.000	0.000	0.000	0.000
518	A	560	ALA	0	-0.021	-0.024	35.547	0.002	0.002	0.000	0.000	0.000	0.000
519	A	561	PRO	0	-0.001	0.004	38.094	0.004	0.004	0.000	0.000	0.000	0.000
520	A	562	MET	0	-0.055	-0.011	38.307	0.007	0.007	0.000	0.000	0.000	0.000
521	A	563	LYS	1	0.972	1.004	43.745	0.024	0.024	0.000	0.000	0.000	0.000
522	A	564	ARG	1	0.857	0.914	43.279	0.018	0.018	0.000	0.000	0.000	0.000
523	A	565	SER	0	-0.005	-0.027	48.023	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	566	GLU	-1	-0.931	-0.941	50.188	-0.031	-0.031	0.000	0.000	0.000	0.000
525	A	567	GLY	0	0.097	0.024	47.408	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	568	TYR	0	-0.063	-0.028	45.680	-0.002	-0.002	0.000	0.000	0.000	0.000
527	A	569	ILE	0	0.001	0.016	40.559	-0.003	-0.003	0.000	0.000	0.000	0.000
528	A	570	GLY	0	0.076	0.024	40.950	0.002	0.002	0.000	0.000	0.000	0.000
529	A	571	GLY	0	-0.010	-0.026	37.014	-0.004	-0.004	0.000	0.000	0.000	0.000
530	A	572	SER	0	-0.062	-0.029	33.646	0.002	0.002	0.000	0.000	0.000	0.000
531	A	573	ALA	0	0.076	0.024	31.921	-0.009	-0.009	0.000	0.000	0.000	0.000
532	A	574	VAL	0	-0.032	0.003	28.252	0.010	0.010	0.000	0.000	0.000	0.000
533	A	575	MET	0	0.011	0.019	28.446	-0.015	-0.015	0.000	0.000	0.000	0.000
534	A	576	PHE	0	0.017	0.003	23.673	0.015	0.015	0.000	0.000	0.000	0.000
535	A	577	ASP	-1	-0.700	-0.841	25.489	-0.100	-0.100	0.000	0.000	0.000	0.000
536	A	578	SER	0	-0.004	-0.007	22.802	0.002	0.002	0.000	0.000	0.000	0.000
537	A	579	GLN	0	-0.020	-0.023	21.526	-0.008	-0.008	0.000	0.000	0.000	0.000
538	A	580	GLY	0	0.025	0.020	21.204	0.016	0.016	0.000	0.000	0.000	0.000
539	A	581	TYR	0	-0.081	-0.046	22.048	0.023	0.023	0.000	0.000	0.000	0.000
540	A	582	ILE	0	0.004	0.023	25.583	-0.015	-0.015	0.000	0.000	0.000	0.000
541	A	583	ARG	1	0.773	0.847	27.806	0.062	0.062	0.000	0.000	0.000	0.000
542	A	584	LYS	1	0.891	0.960	31.047	0.054	0.054	0.000	0.000	0.000	0.000
543	A	585	ILE	0	-0.019	0.004	31.870	-0.007	-0.007	0.000	0.000	0.000	0.000
544	A	586	VAL	0	0.013	0.014	34.062	0.005	0.005	0.000	0.000	0.000	0.000
545	A	587	PRO	0	0.001	-0.009	36.379	-0.003	-0.003	0.000	0.000	0.000	0.000
546	A	588	ILE	0	0.025	0.014	35.775	-0.002	-0.002	0.000	0.000	0.000	0.000
547	A	589	LYS	1	0.894	0.968	39.840	0.039	0.039	0.000	0.000	0.000	0.000
548	A	590	ILE	0	-0.002	0.008	41.872	-0.005	-0.005	0.000	0.000	0.000	0.000
549	A	591	GLY	0	-0.005	-0.007	44.862	0.004	0.004	0.000	0.000	0.000	0.000
550	A	592	GLU	-1	-0.981	-1.013	47.307	-0.038	-0.038	0.000	0.000	0.000	0.000
551	A	593	GLN	0	-0.016	-0.014	43.558	-0.006	-0.006	0.000	0.000	0.000	0.000
552	A	594	ARG	1	0.985	0.997	48.009	0.052	0.052	0.000	0.000	0.000	0.000
553	A	595	GLY	0	0.050	0.028	48.223	0.002	0.002	0.000	0.000	0.000	0.000
554	A	596	GLU	-1	-0.865	-0.912	46.157	-0.046	-0.046	0.000	0.000	0.000	0.000
555	A	597	SER	0	-0.077	-0.073	41.887	-0.004	-0.004	0.000	0.000	0.000	0.000
556	A	598	VAL	0	0.006	0.029	39.821	0.001	0.001	0.000	0.000	0.000	0.000
557	A	599	ASP	-1	-0.806	-0.886	40.979	-0.085	-0.085	0.000	0.000	0.000	0.000
558	A	600	MET	0	-0.008	-0.018	35.134	0.002	0.002	0.000	0.000	0.000	0.000
559	A	601	ASN	0	0.031	0.008	38.513	-0.010	-0.010	0.000	0.000	0.000	0.000
560	A	602	GLU	-1	-0.877	-0.932	40.670	-0.061	-0.061	0.000	0.000	0.000	0.000
561	A	603	PHE	0	-0.046	-0.020	34.794	0.001	0.001	0.000	0.000	0.000	0.000
562	A	604	PHE	0	0.020	-0.008	32.598	0.000	0.000	0.000	0.000	0.000	0.000
563	A	605	LYS	1	0.932	0.985	37.303	0.074	0.074	0.000	0.000	0.000	0.000
564	A	606	GLU	-1	-0.851	-0.927	40.308	-0.058	-0.058	0.000	0.000	0.000	0.000
565	A	607	MET	0	-0.075	-0.026	32.515	0.001	0.001	0.000	0.000	0.000	0.000
566	A	608	VAL	0	-0.033	-0.016	35.908	0.000	0.000	0.000	0.000	0.000	0.000
567	A	609	ASP	-1	-0.893	-0.951	37.722	-0.071	-0.071	0.000	0.000	0.000	0.000
568	A	610	LYS	1	0.818	0.920	38.753	0.049	0.049	0.000	0.000	0.000	0.000
569	A	611	PHE	0	0.006	-0.020	32.478	0.003	0.003	0.000	0.000	0.000	0.000
570	A	612	LYS	1	0.932	0.978	37.475	0.071	0.071	0.000	0.000	0.000	0.000
571	A	613	GLU	-1	-0.902	-0.945	40.013	-0.040	-0.040	0.000	0.000	0.000	0.000
572	A	614	PHE	0	-0.050	-0.036	37.214	0.005	0.005	0.000	0.000	0.000	0.000
573	A	615	ASN	0	-0.082	-0.046	38.392	0.001	0.001	0.000	0.000	0.000	0.000
574	A	616	ILE	0	-0.042	-0.029	33.127	-0.003	-0.003	0.000	0.000	0.000	0.000
575	A	617	LYS	1	0.943	0.973	36.459	0.074	0.074	0.000	0.000	0.000	0.000
576	A	618	LEU	0	-0.004	-0.009	31.750	-0.005	-0.005	0.000	0.000	0.000	0.000
577	A	619	ASP	-1	-0.896	-0.958	34.013	-0.109	-0.109	0.000	0.000	0.000	0.000
578	A	620	ASN	0	0.046	0.028	35.295	0.004	0.004	0.000	0.000	0.000	0.000
579	A	621	LYS	1	0.816	0.937	30.625	0.119	0.119	0.000	0.000	0.000	0.000
580	A	622	LYS	1	0.907	0.968	22.657	0.312	0.312	0.000	0.000	0.000	0.000
581	A	623	ILE	0	-0.016	-0.006	26.429	0.003	0.003	0.000	0.000	0.000	0.000
582	A	624	LEU	0	-0.044	0.001	20.105	-0.015	-0.015	0.000	0.000	0.000	0.000
583	A	625	LEU	0	0.017	0.018	24.406	0.019	0.019	0.000	0.000	0.000	0.000
584	A	626	LEU	0	-0.035	-0.028	20.914	-0.021	-0.021	0.000	0.000	0.000	0.000
585	A	627	ARG	1	0.902	0.932	25.400	0.137	0.137	0.000	0.000	0.000	0.000
586	A	628	ASP	-1	-0.825	-0.908	25.530	-0.101	-0.101	0.000	0.000	0.000	0.000
587	A	629	GLY	0	0.012	0.010	25.418	0.011	0.011	0.000	0.000	0.000	0.000
588	A	630	ARG	1	0.833	0.899	26.084	0.134	0.134	0.000	0.000	0.000	0.000
589	A	631	ILE	0	0.018	0.015	26.698	0.015	0.015	0.000	0.000	0.000	0.000
590	A	632	THR	0	-0.076	-0.055	29.344	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	633	ASN	0	0.055	0.008	32.959	-0.013	-0.013	0.000	0.000	0.000	0.000
592	A	634	ASN	0	0.087	0.043	35.219	-0.005	-0.005	0.000	0.000	0.000	0.000
593	A	635	GLU	-1	-0.795	-0.878	32.006	-0.124	-0.124	0.000	0.000	0.000	0.000
594	A	636	GLU	-1	-0.875	-0.939	31.318	-0.190	-0.190	0.000	0.000	0.000	0.000
595	A	637	GLU	-1	-0.957	-0.991	33.385	-0.112	-0.112	0.000	0.000	0.000	0.000
596	A	638	GLY	0	0.038	0.021	36.931	0.001	0.001	0.000	0.000	0.000	0.000
597	A	639	LEU	0	-0.020	-0.036	30.138	0.000	0.000	0.000	0.000	0.000	0.000
598	A	640	LYS	1	0.867	0.942	34.235	0.138	0.138	0.000	0.000	0.000	0.000
599	A	641	TYR	0	-0.016	-0.005	35.844	0.002	0.002	0.000	0.000	0.000	0.000
600	A	642	ILE	0	-0.025	0.006	34.159	0.003	0.003	0.000	0.000	0.000	0.000
601	A	643	SER	0	-0.065	-0.038	33.609	-0.001	-0.001	0.000	0.000	0.000	0.000
602	A	644	GLU	-1	-0.906	-0.964	35.506	-0.125	-0.125	0.000	0.000	0.000	0.000
603	A	645	MET	0	-0.036	-0.002	38.739	0.005	0.005	0.000	0.000	0.000	0.000
604	A	646	PHE	0	-0.038	-0.029	37.509	0.007	0.007	0.000	0.000	0.000	0.000
605	A	647	ASP	-1	-0.824	-0.904	36.825	-0.126	-0.126	0.000	0.000	0.000	0.000
606	A	648	ILE	0	-0.083	-0.029	31.471	-0.006	-0.006	0.000	0.000	0.000	0.000
607	A	649	GLU	-1	-0.904	-0.949	27.420	-0.257	-0.257	0.000	0.000	0.000	0.000
608	A	650	VAL	0	0.001	-0.014	28.525	-0.008	-0.008	0.000	0.000	0.000	0.000
609	A	651	VAL	0	-0.016	0.003	22.183	-0.016	-0.016	0.000	0.000	0.000	0.000
610	A	652	THR	0	-0.008	-0.012	24.449	0.012	0.012	0.000	0.000	0.000	0.000
611	A	653	MET	0	-0.028	-0.037	18.343	-0.039	-0.039	0.000	0.000	0.000	0.000
612	A	654	ASP	-1	-0.806	-0.885	23.332	-0.197	-0.197	0.000	0.000	0.000	0.000
613	A	655	VAL	0	0.030	0.013	20.104	-0.038	-0.038	0.000	0.000	0.000	0.000
614	A	656	ILE	0	-0.019	-0.017	21.598	0.038	0.038	0.000	0.000	0.000	0.000
615	A	657	LYS	1	0.947	0.974	21.215	0.050	0.050	0.000	0.000	0.000	0.000
616	A	658	ASN	0	-0.067	-0.038	22.645	0.016	0.016	0.000	0.000	0.000	0.000
617	A	659	HIS	0	-0.022	-0.038	19.116	-0.009	-0.009	0.000	0.000	0.000	0.000
618	A	660	PRO	0	0.056	0.021	23.735	0.013	0.013	0.000	0.000	0.000	0.000
619	A	661	VAL	0	0.036	0.048	18.190	0.019	0.019	0.000	0.000	0.000	0.000
620	A	662	ARG	1	0.814	0.892	18.564	0.050	0.050	0.000	0.000	0.000	0.000
621	A	663	ALA	0	0.059	0.033	14.045	-0.018	-0.018	0.000	0.000	0.000	0.000
622	A	664	PHE	0	-0.024	-0.024	16.120	0.044	0.044	0.000	0.000	0.000	0.000
623	A	665	ALA	0	0.068	0.038	12.395	0.067	0.067	0.000	0.000	0.000	0.000
624	A	666	ASN	0	-0.010	0.001	13.849	-0.087	-0.087	0.000	0.000	0.000	0.000
625	A	667	MET	0	-0.069	-0.048	8.280	0.422	0.422	0.000	0.000	0.000	0.000
626	A	668	LYS	1	0.901	0.982	7.410	-1.468	-1.468	0.000	0.000	0.000	0.000
627	A	669	MET	0	0.012	0.010	6.714	0.157	0.157	0.000	0.000	0.000	0.000
628	A	670	TYR	0	0.023	0.008	5.673	0.557	0.557	0.000	0.000	0.000	0.000
629	A	671	PHE	0	0.040	0.019	8.840	-0.288	-0.288	0.000	0.000	0.000	0.000
630	A	672	ASN	0	0.006	-0.003	11.482	0.174	0.174	0.000	0.000	0.000	0.000
631	A	673	LEU	0	0.024	0.005	14.712	0.024	0.024	0.000	0.000	0.000	0.000
632	A	674	GLY	0	0.030	0.021	17.778	0.023	0.023	0.000	0.000	0.000	0.000
633	A	675	GLY	0	-0.032	0.000	19.560	0.027	0.027	0.000	0.000	0.000	0.000
634	A	676	ALA	0	-0.102	-0.044	19.007	-0.003	-0.003	0.000	0.000	0.000	0.000
635	A	677	ILE	0	-0.004	-0.001	12.836	-0.054	-0.054	0.000	0.000	0.000	0.000
636	A	678	TYR	0	-0.009	-0.002	14.207	0.120	0.120	0.000	0.000	0.000	0.000
637	A	679	LEU	0	0.056	0.017	10.379	-0.143	-0.143	0.000	0.000	0.000	0.000
638	A	680	ILE	0	-0.020	0.010	11.232	0.119	0.119	0.000	0.000	0.000	0.000
639	A	681	PRO	0	0.038	0.008	10.812	0.024	0.024	0.000	0.000	0.000	0.000
640	A	682	HIS	0	0.042	0.005	12.003	0.136	0.136	0.000	0.000	0.000	0.000
641	A	683	LYS	1	0.915	0.984	11.074	-1.087	-1.087	0.000	0.000	0.000	0.000
642	A	684	LEU	0	0.022	-0.008	13.652	-0.009	-0.009	0.000	0.000	0.000	0.000
643	A	685	LYS	1	0.938	0.959	14.058	-0.531	-0.531	0.000	0.000	0.000	0.000
644	A	686	GLN	0	0.011	0.018	17.773	0.015	0.015	0.000	0.000	0.000	0.000
645	A	687	ALA	0	0.016	0.011	21.530	-0.006	-0.006	0.000	0.000	0.000	0.000
646	A	688	LYS	1	0.954	0.984	21.427	-0.149	-0.149	0.000	0.000	0.000	0.000
647	A	689	GLY	0	-0.024	-0.034	22.364	-0.025	-0.025	0.000	0.000	0.000	0.000
648	A	690	THR	0	-0.012	-0.021	18.487	0.039	0.039	0.000	0.000	0.000	0.000
649	A	691	PRO	0	-0.008	-0.005	14.924	-0.028	-0.028	0.000	0.000	0.000	0.000
650	A	692	ILE	0	-0.012	-0.008	17.470	-0.034	-0.034	0.000	0.000	0.000	0.000
651	A	693	PRO	0	-0.007	0.003	15.133	-0.002	-0.002	0.000	0.000	0.000	0.000
652	A	694	ILE	0	0.028	0.044	15.899	0.023	0.023	0.000	0.000	0.000	0.000
653	A	695	LYS	1	0.918	0.965	16.504	0.179	0.179	0.000	0.000	0.000	0.000
654	A	696	LEU	0	0.011	0.013	14.895	0.032	0.032	0.000	0.000	0.000	0.000
655	A	697	ALA	0	0.015	-0.023	18.795	-0.039	-0.039	0.000	0.000	0.000	0.000
656	A	698	LYS	1	0.920	0.971	21.279	0.239	0.239	0.000	0.000	0.000	0.000
657	A	699	LYS	1	0.970	0.999	19.211	0.465	0.465	0.000	0.000	0.000	0.000
658	A	700	ARG	1	0.837	0.936	22.869	0.233	0.233	0.000	0.000	0.000	0.000
659	A	701	ILE	0	-0.008	0.002	25.542	-0.004	-0.004	0.000	0.000	0.000	0.000
660	A	702	ILE	0	-0.012	-0.014	27.138	0.009	0.009	0.000	0.000	0.000	0.000
661	A	703	LYS	1	0.989	0.998	28.044	0.257	0.257	0.000	0.000	0.000	0.000
662	A	704	ASN	0	0.064	0.052	32.703	0.005	0.005	0.000	0.000	0.000	0.000
663	A	705	GLY	0	0.074	0.052	35.696	0.005	0.005	0.000	0.000	0.000	0.000
664	A	706	LYS	1	0.865	0.916	34.966	0.147	0.147	0.000	0.000	0.000	0.000
665	A	707	VAL	0	-0.011	-0.009	30.254	-0.011	-0.011	0.000	0.000	0.000	0.000
666	A	708	GLU	-1	-0.927	-0.958	28.828	-0.240	-0.240	0.000	0.000	0.000	0.000
667	A	709	LYS	1	0.932	0.956	26.801	0.211	0.211	0.000	0.000	0.000	0.000
668	A	710	GLN	0	0.041	0.013	22.358	0.002	0.002	0.000	0.000	0.000	0.000
669	A	711	SER	0	-0.023	-0.014	19.357	0.007	0.007	0.000	0.000	0.000	0.000
670	A	712	ILE	0	-0.039	-0.005	14.935	-0.004	-0.004	0.000	0.000	0.000	0.000
671	A	713	THR	0	0.007	0.006	14.403	-0.100	-0.100	0.000	0.000	0.000	0.000
672	A	714	ARG	1	1.005	0.977	7.334	2.896	2.896	0.000	0.000	0.000	0.000
673	A	715	GLN	0	0.055	0.022	10.608	-0.091	-0.091	0.000	0.000	0.000	0.000
674	A	716	ASP	-1	-0.780	-0.879	12.658	-0.508	-0.508	0.000	0.000	0.000	0.000
675	A	717	VAL	0	-0.040	-0.021	9.870	0.103	0.103	0.000	0.000	0.000	0.000
676	A	718	LEU	0	-0.005	0.002	8.984	0.080	0.080	0.000	0.000	0.000	0.000
677	A	719	ASP	-1	-0.787	-0.867	11.061	-0.328	-0.328	0.000	0.000	0.000	0.000
678	A	720	ILE	0	-0.015	-0.011	14.480	0.099	0.099	0.000	0.000	0.000	0.000
679	A	721	PHE	0	-0.052	-0.025	10.224	0.076	0.076	0.000	0.000	0.000	0.000
680	A	722	ILE	0	-0.003	0.000	11.778	0.130	0.130	0.000	0.000	0.000	0.000
681	A	723	LEU	0	0.007	-0.004	14.584	0.074	0.074	0.000	0.000	0.000	0.000
682	A	724	THR	0	-0.067	-0.023	15.350	0.038	0.038	0.000	0.000	0.000	0.000
683	A	725	ARG	1	0.699	0.823	11.506	-0.283	-0.283	0.000	0.000	0.000	0.000
684	A	726	LEU	0	-0.013	0.018	16.869	0.035	0.035	0.000	0.000	0.000	0.000
685	A	727	ASN	0	0.030	-0.013	20.329	-0.015	-0.015	0.000	0.000	0.000	0.000
686	A	728	TYR	0	-0.007	-0.015	22.405	0.003	0.003	0.000	0.000	0.000	0.000
687	A	729	GLY	0	0.041	0.019	23.960	-0.003	-0.003	0.000	0.000	0.000	0.000
688	A	730	SER	0	-0.017	-0.009	24.580	0.006	0.006	0.000	0.000	0.000	0.000
689	A	731	ILE	0	-0.038	-0.022	23.965	0.018	0.018	0.000	0.000	0.000	0.000
690	A	732	SER	0	-0.057	-0.026	22.842	-0.002	-0.002	0.000	0.000	0.000	0.000
691	A	733	ALA	0	0.031	0.015	19.085	-0.019	-0.019	0.000	0.000	0.000	0.000
692	A	734	ASP	-1	-0.849	-0.914	20.261	0.158	0.158	0.000	0.000	0.000	0.000
693	A	735	MET	0	-0.083	-0.030	21.094	-0.029	-0.029	0.000	0.000	0.000	0.000
694	A	736	ARG	1	0.863	0.937	19.544	0.010	0.010	0.000	0.000	0.000	0.000
695	A	737	LEU	0	-0.013	-0.018	20.045	-0.038	-0.038	0.000	0.000	0.000	0.000
696	A	738	PRO	0	0.042	0.023	18.834	0.020	0.020	0.000	0.000	0.000	0.000
697	A	739	ALA	0	0.066	0.023	20.421	0.009	0.009	0.000	0.000	0.000	0.000
698	A	740	PRO	0	-0.009	-0.003	22.001	0.010	0.010	0.000	0.000	0.000	0.000
699	A	741	VAL	0	0.033	0.012	23.860	0.008	0.008	0.000	0.000	0.000	0.000
700	A	742	HIS	0	-0.045	-0.012	24.171	0.019	0.019	0.000	0.000	0.000	0.000
701	A	743	TYR	0	0.053	0.002	24.749	0.012	0.012	0.000	0.000	0.000	0.000
702	A	744	ALA	0	0.040	0.032	28.444	0.006	0.006	0.000	0.000	0.000	0.000
703	A	745	HIS	0	0.012	0.017	29.481	0.015	0.015	0.000	0.000	0.000	0.000
704	A	746	LYS	1	0.916	0.960	29.625	-0.010	-0.010	0.000	0.000	0.000	0.000
705	A	747	PHE	0	0.038	0.011	32.195	0.005	0.005	0.000	0.000	0.000	0.000
706	A	748	ALA	0	0.024	0.019	34.150	0.003	0.003	0.000	0.000	0.000	0.000
707	A	749	ASN	0	-0.012	-0.031	33.356	0.000	0.000	0.000	0.000	0.000	0.000
708	A	750	ALA	0	0.011	0.012	36.510	0.004	0.004	0.000	0.000	0.000	0.000
709	A	751	ILE	0	-0.058	-0.024	38.070	0.003	0.003	0.000	0.000	0.000	0.000
710	A	752	ARG	1	0.950	0.964	36.628	0.027	0.027	0.000	0.000	0.000	0.000
711	A	753	ASN	0	-0.052	-0.004	38.836	0.001	0.001	0.000	0.000	0.000	0.000
712	A	754	GLU	-1	-0.930	-0.968	42.315	-0.003	-0.003	0.000	0.000	0.000	0.000
713	A	755	TRP	0	-0.027	-0.016	39.120	0.002	0.002	0.000	0.000	0.000	0.000
714	A	756	LYS	1	0.895	0.977	42.777	-0.006	-0.006	0.000	0.000	0.000	0.000
715	A	757	ILE	0	0.048	0.015	40.962	0.001	0.001	0.000	0.000	0.000	0.000
716	A	758	LYS	1	0.887	0.955	41.753	-0.001	-0.001	0.000	0.000	0.000	0.000
717	A	759	GLU	-1	-0.764	-0.893	40.816	-0.032	-0.032	0.000	0.000	0.000	0.000
718	A	760	GLU	-1	-0.833	-0.901	40.513	-0.006	-0.006	0.000	0.000	0.000	0.000
719	A	761	PHE	0	-0.055	-0.039	38.593	0.001	0.001	0.000	0.000	0.000	0.000
720	A	762	LEU	0	0.001	-0.001	36.398	0.000	0.000	0.000	0.000	0.000	0.000
721	A	763	ALA	0	0.018	0.020	35.687	-0.006	-0.006	0.000	0.000	0.000	0.000
722	A	764	GLU	-1	-0.896	-0.949	35.394	-0.025	-0.025	0.000	0.000	0.000	0.000
723	A	765	GLY	0	-0.057	-0.030	32.029	0.003	0.003	0.000	0.000	0.000	0.000
724	A	766	PHE	0	-0.013	-0.004	31.995	0.007	0.007	0.000	0.000	0.000	0.000
725	A	767	LEU	0	0.008	0.005	28.250	-0.005	-0.005	0.000	0.000	0.000	0.000
726	A	768	TYR	0	-0.017	-0.037	32.869	0.007	0.007	0.000	0.000	0.000	0.000
727	A	769	PHE	0	-0.033	-0.010	32.421	0.004	0.004	0.000	0.000	0.000	0.000
728	A	770	VAL	-1	-0.957	-0.973	29.654	0.038	0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER )