FMO DATABASE

FMODB ID: Q18MY

Calculation Name: 4O5P-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O5P

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HYV3

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	763
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-19292717.294697
FMO2-HF: Nuclear repulsion	19001366.878956
FMO2-HF: Total energy	-291350.41574
FMO2-MP2: Total energy	-292204.07609

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.
1.367	2.831	0.007	-0.634	-0.837	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 : 0.031 / q_NPA : 0.007

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	PHE	0	-0.014	-0.009	3.822	0.766	1.729	-0.007	-0.501	-0.454
4	A	5	GLY	0	0.032	0.032	7.241	-0.024	-0.024	0.000	0.000	0.000
5	A	6	PHE	0	0.013	0.003	10.852	0.018	0.018	0.000	0.000	0.000
6	A	7	HIS	0	-0.047	-0.019	9.780	0.039	0.039	0.000	0.000	0.000
7	A	8	ILE	0	0.034	0.024	13.756	0.048	0.048	0.000	0.000	0.000
8	A	9	ALA	0	-0.005	0.002	14.201	-0.041	-0.041	0.000	0.000	0.000
9	A	10	PRO	0	-0.003	0.007	11.511	-0.009	-0.009	0.000	0.000	0.000
10	A	11	THR	0	0.023	0.013	14.100	0.040	0.040	0.000	0.000	0.000
11	A	12	HIS	0	0.013	-0.026	15.821	-0.009	-0.009	0.000	0.000	0.000
12	A	13	PRO	0	-0.044	-0.006	15.764	-0.002	-0.002	0.000	0.000	0.000
13	A	14	VAL	0	0.084	0.022	18.465	0.013	0.013	0.000	0.000	0.000
14	A	15	ALA	0	-0.008	-0.002	20.881	0.006	0.006	0.000	0.000	0.000
15	A	16	GLY	0	0.004	0.020	19.226	0.011	0.011	0.000	0.000	0.000
16	A	17	ARG	1	0.851	0.912	12.958	0.050	0.050	0.000	0.000	0.000
17	A	18	LEU	0	0.014	0.002	15.646	0.027	0.027	0.000	0.000	0.000
18	A	19	THR	0	0.024	0.038	18.316	0.011	0.011	0.000	0.000	0.000
19	A	20	TYR	0	-0.020	-0.051	17.502	0.021	0.021	0.000	0.000	0.000
20	A	21	ASP	-1	-0.820	-0.906	17.750	0.069	0.069	0.000	0.000	0.000
21	A	22	SER	0	0.007	-0.006	18.765	0.022	0.022	0.000	0.000	0.000
22	A	23	LYS	1	0.972	0.994	14.447	-0.147	-0.147	0.000	0.000	0.000
23	A	24	LYS	1	0.958	0.990	13.374	-0.137	-0.137	0.000	0.000	0.000
24	A	25	LEU	0	0.006	0.000	14.784	0.047	0.047	0.000	0.000	0.000
25	A	26	SER	0	-0.049	-0.027	17.253	0.015	0.015	0.000	0.000	0.000
26	A	27	GLU	-1	-0.907	-0.966	11.380	0.346	0.346	0.000	0.000	0.000
27	A	28	ASN	0	-0.012	0.010	12.871	0.014	0.014	0.000	0.000	0.000
28	A	29	ILE	0	-0.006	0.002	13.980	0.013	0.013	0.000	0.000	0.000
29	A	30	LEU	0	-0.051	-0.051	14.710	-0.001	-0.001	0.000	0.000	0.000
30	A	31	LYS	1	0.964	0.963	6.965	-1.393	-1.393	0.000	0.000	0.000
31	A	32	GLN	0	0.010	0.014	13.649	-0.050	-0.050	0.000	0.000	0.000
32	A	33	GLN	0	-0.020	-0.005	16.390	-0.025	-0.025	0.000	0.000	0.000
33	A	34	SER	0	-0.032	-0.020	14.710	-0.036	-0.036	0.000	0.000	0.000
34	A	35	ASP	-1	-0.736	-0.856	16.976	0.253	0.253	0.000	0.000	0.000
35	A	36	GLU	-1	-0.918	-0.968	19.218	0.150	0.150	0.000	0.000	0.000
36	A	37	ARG	1	0.817	0.933	16.500	-0.285	-0.285	0.000	0.000	0.000
37	A	38	VAL	0	-0.032	-0.010	18.188	-0.019	-0.019	0.000	0.000	0.000
38	A	39	PHE	0	0.010	-0.014	21.063	-0.018	-0.018	0.000	0.000	0.000
39	A	40	SER	0	-0.036	-0.020	23.921	-0.014	-0.014	0.000	0.000	0.000
40	A	41	ARG	1	0.892	0.936	18.448	-0.182	-0.182	0.000	0.000	0.000
41	A	42	ALA	0	-0.029	0.005	25.370	-0.010	-0.010	0.000	0.000	0.000
42	A	43	GLN	0	-0.017	-0.008	27.663	-0.006	-0.006	0.000	0.000	0.000
43	A	44	NME	0	0.010	0.017	30.949	-0.003	-0.003	0.000	0.000	0.000
44	A	58	ACE	0	0.038	0.010	30.596	0.000	0.000	0.000	0.000	0.000
45	A	59	CYS	0	-0.035	-0.018	28.892	-0.003	-0.003	0.000	0.000	0.000
46	A	60	CYS	0	-0.005	0.002	25.834	-0.003	-0.003	0.000	0.000	0.000
47	A	61	LYS	1	0.913	0.966	24.437	-0.117	-0.117	0.000	0.000	0.000
48	A	62	ALA	0	0.020	0.024	20.113	-0.006	-0.006	0.000	0.000	0.000
49	A	63	ILE	0	-0.044	-0.022	22.027	-0.010	-0.010	0.000	0.000	0.000
50	A	64	HIS	0	-0.004	0.020	16.741	0.030	0.030	0.000	0.000	0.000
51	A	65	ILE	0	0.015	-0.002	19.255	-0.022	-0.022	0.000	0.000	0.000
52	A	66	THR	0	-0.007	-0.004	18.058	0.029	0.029	0.000	0.000	0.000
53	A	67	LEU	0	-0.022	0.001	19.223	-0.021	-0.021	0.000	0.000	0.000
54	A	68	GLY	0	0.004	-0.002	19.691	0.012	0.012	0.000	0.000	0.000
55	A	69	PHE	0	0.007	0.012	21.000	-0.006	-0.006	0.000	0.000	0.000
56	A	70	ASP	-1	-0.725	-0.820	22.629	0.053	0.053	0.000	0.000	0.000
57	A	71	GLY	0	0.005	0.005	24.917	-0.002	-0.002	0.000	0.000	0.000
58	A	72	THR	0	-0.002	-0.030	25.878	0.001	0.001	0.000	0.000	0.000
59	A	73	ASN	0	-0.005	0.006	29.136	-0.001	-0.001	0.000	0.000	0.000
60	A	74	ASN	0	-0.016	0.010	27.494	-0.002	-0.002	0.000	0.000	0.000
61	A	75	ASN	0	0.061	0.016	29.722	0.005	0.005	0.000	0.000	0.000
62	A	76	ASP	-1	-0.789	-0.881	28.430	0.058	0.058	0.000	0.000	0.000
63	A	77	LYS	1	0.928	0.967	30.350	-0.052	-0.052	0.000	0.000	0.000
64	A	78	ALA	0	0.065	0.029	33.847	-0.002	-0.002	0.000	0.000	0.000
65	A	79	ASP	-1	-0.777	-0.884	31.349	0.027	0.027	0.000	0.000	0.000
66	A	80	GLY	0	-0.007	-0.008	32.241	-0.002	-0.002	0.000	0.000	0.000
67	A	81	SER	0	-0.094	-0.036	32.989	0.000	0.000	0.000	0.000	0.000
68	A	82	SER	0	0.040	0.027	36.621	-0.001	-0.001	0.000	0.000	0.000
69	A	83	VAL	0	0.019	-0.011	36.992	0.002	0.002	0.000	0.000	0.000
70	A	84	SER	0	-0.074	-0.077	36.017	-0.001	-0.001	0.000	0.000	0.000
71	A	85	PRO	0	-0.024	0.070	32.029	-0.001	-0.001	0.000	0.000	0.000
72	A	86	SER	0	-0.020	-0.035	30.522	-0.002	-0.002	0.000	0.000	0.000
73	A	87	CYS	0	-0.016	0.007	26.998	0.000	0.000	0.000	0.000	0.000
74	A	88	SER	0	0.017	-0.035	24.370	-0.001	-0.001	0.000	0.000	0.000
75	A	89	ASN	0	0.010	-0.026	19.606	0.008	0.008	0.000	0.000	0.000
76	A	90	VAL	0	-0.016	0.015	19.888	0.015	0.015	0.000	0.000	0.000
77	A	91	ALA	0	0.023	0.014	21.334	0.012	0.012	0.000	0.000	0.000
78	A	92	ARG	1	0.851	0.937	22.120	-0.037	-0.037	0.000	0.000	0.000
79	A	93	LEU	0	0.024	0.003	16.332	0.008	0.008	0.000	0.000	0.000
80	A	94	ILE	0	0.001	0.026	19.928	0.016	0.016	0.000	0.000	0.000
81	A	95	HIS	1	0.706	0.796	22.298	-0.066	-0.066	0.000	0.000	0.000
82	A	96	ALA	0	0.029	0.022	20.484	-0.002	-0.002	0.000	0.000	0.000
83	A	97	SER	0	0.004	0.010	19.361	0.024	0.024	0.000	0.000	0.000
84	A	98	ILE	0	-0.058	-0.038	20.192	-0.021	-0.021	0.000	0.000	0.000
85	A	99	GLY	0	0.013	0.007	22.401	0.009	0.009	0.000	0.000	0.000
86	A	100	SER	0	-0.036	-0.017	25.042	-0.008	-0.008	0.000	0.000	0.000
87	A	101	GLY	0	0.055	0.017	28.433	0.000	0.000	0.000	0.000	0.000
88	A	102	ASP	-1	-0.826	-0.925	30.671	0.076	0.076	0.000	0.000	0.000
89	A	103	ASP	-1	-0.928	-0.966	31.620	0.091	0.091	0.000	0.000	0.000
90	A	104	ILE	0	0.013	-0.009	25.723	0.005	0.005	0.000	0.000	0.000
91	A	105	ASN	0	0.022	0.021	27.095	0.000	0.000	0.000	0.000	0.000
92	A	106	SER	0	-0.009	0.008	28.198	0.005	0.005	0.000	0.000	0.000
93	A	107	ARG	1	0.845	0.929	26.821	-0.105	-0.105	0.000	0.000	0.000
94	A	108	GLY	0	-0.035	-0.013	25.100	0.010	0.010	0.000	0.000	0.000
95	A	109	ILE	0	0.006	0.017	21.130	0.014	0.014	0.000	0.000	0.000
96	A	110	PHE	0	0.016	0.000	22.994	-0.018	-0.018	0.000	0.000	0.000
97	A	111	LYS	1	0.803	0.900	22.594	-0.097	-0.097	0.000	0.000	0.000
98	A	112	TYR	0	-0.040	-0.005	23.538	-0.007	-0.007	0.000	0.000	0.000
99	A	113	TYR	0	-0.055	-0.064	23.969	0.007	0.007	0.000	0.000	0.000
100	A	114	CYS	0	0.010	0.018	25.572	-0.005	-0.005	0.000	0.000	0.000
101	A	115	PRO	0	-0.007	0.000	26.819	0.000	0.000	0.000	0.000	0.000
102	A	116	GLY	0	0.075	0.051	28.284	0.001	0.001	0.000	0.000	0.000
103	A	117	VAL	0	0.001	0.019	29.193	-0.002	-0.002	0.000	0.000	0.000
104	A	118	GLY	0	0.031	0.004	31.490	-0.003	-0.003	0.000	0.000	0.000
105	A	119	THR	0	-0.097	-0.052	32.452	-0.001	-0.001	0.000	0.000	0.000
106	A	120	VAL	0	0.000	0.006	34.950	0.002	0.002	0.000	0.000	0.000
107	A	121	PHE	0	-0.011	-0.020	30.420	0.003	0.003	0.000	0.000	0.000
108	A	122	PRO	0	0.027	0.003	35.296	0.000	0.000	0.000	0.000	0.000
109	A	123	ASP	-1	-0.897	-0.946	33.756	0.055	0.055	0.000	0.000	0.000
110	A	124	ILE	0	-0.051	-0.021	33.032	0.001	0.001	0.000	0.000	0.000
111	A	125	LYS	1	0.813	0.901	36.211	-0.037	-0.037	0.000	0.000	0.000
112	A	126	GLU	-1	-0.767	-0.845	35.407	0.031	0.031	0.000	0.000	0.000
113	A	127	PHE	0	0.036	-0.017	38.555	0.001	0.001	0.000	0.000	0.000
114	A	128	THR	0	-0.039	-0.028	40.789	-0.001	-0.001	0.000	0.000	0.000
115	A	129	PRO	0	-0.005	0.019	38.152	0.001	0.001	0.000	0.000	0.000
116	A	130	SER	0	-0.026	-0.004	36.869	-0.002	-0.002	0.000	0.000	0.000
117	A	131	ASN	0	-0.006	-0.028	38.930	-0.002	-0.002	0.000	0.000	0.000
118	A	132	MET	0	0.022	0.001	40.895	-0.001	-0.001	0.000	0.000	0.000
119	A	133	GLY	0	0.024	0.028	36.620	-0.002	-0.002	0.000	0.000	0.000
120	A	134	LEU	0	-0.074	-0.009	36.654	-0.001	-0.001	0.000	0.000	0.000
121	A	135	ILE	0	-0.063	-0.053	32.714	0.002	0.002	0.000	0.000	0.000
122	A	136	GLY	0	0.083	0.052	35.336	-0.002	-0.002	0.000	0.000	0.000
123	A	137	ALA	0	0.015	-0.007	32.825	0.002	0.002	0.000	0.000	0.000
124	A	138	GLU	-1	-0.845	-0.931	32.526	0.027	0.027	0.000	0.000	0.000
125	A	139	GLY	0	0.035	0.024	33.527	0.004	0.004	0.000	0.000	0.000
126	A	140	GLY	0	0.010	-0.001	29.376	0.005	0.005	0.000	0.000	0.000
127	A	141	GLU	-1	-0.830	-0.909	29.039	0.042	0.042	0.000	0.000	0.000
128	A	142	ASN	0	0.014	-0.008	30.295	0.006	0.006	0.000	0.000	0.000
129	A	143	ARG	1	0.742	0.858	27.922	-0.038	-0.038	0.000	0.000	0.000
130	A	144	ILE	0	-0.001	0.021	24.884	0.010	0.010	0.000	0.000	0.000
131	A	145	ASN	0	0.051	-0.001	26.787	0.012	0.012	0.000	0.000	0.000
132	A	146	TRP	0	0.011	0.008	26.674	0.007	0.007	0.000	0.000	0.000
133	A	147	GLY	0	0.018	-0.003	25.500	0.005	0.005	0.000	0.000	0.000
134	A	148	LEU	0	-0.030	-0.021	24.200	0.010	0.010	0.000	0.000	0.000
135	A	149	VAL	0	0.003	0.005	26.514	0.005	0.005	0.000	0.000	0.000
136	A	150	GLN	0	-0.025	-0.014	26.278	0.002	0.002	0.000	0.000	0.000
137	A	151	LEU	0	-0.004	0.012	22.150	0.007	0.007	0.000	0.000	0.000
138	A	152	VAL	0	0.008	0.004	25.950	0.002	0.002	0.000	0.000	0.000
139	A	153	ASP	-1	-0.846	-0.922	29.297	0.081	0.081	0.000	0.000	0.000
140	A	154	ALA	0	0.054	0.038	26.082	-0.001	-0.001	0.000	0.000	0.000
141	A	155	LEU	0	-0.010	0.014	26.984	0.000	0.000	0.000	0.000	0.000
142	A	156	PHE	0	-0.008	-0.011	28.811	-0.005	-0.005	0.000	0.000	0.000
143	A	157	TYR	0	0.002	0.001	30.863	-0.003	-0.003	0.000	0.000	0.000
144	A	158	THR	0	-0.099	-0.074	28.057	0.001	0.001	0.000	0.000	0.000
145	A	159	LEU	0	-0.093	-0.056	30.675	-0.003	-0.003	0.000	0.000	0.000
146	A	160	LEU	0	-0.022	-0.022	33.369	-0.005	-0.005	0.000	0.000	0.000
147	A	161	LYS	1	0.848	0.951	32.714	-0.090	-0.090	0.000	0.000	0.000
148	A	162	SER	0	-0.004	0.008	36.063	-0.004	-0.004	0.000	0.000	0.000
149	A	163	ARG	1	0.936	0.966	32.298	-0.074	-0.074	0.000	0.000	0.000
150	A	164	LEU	0	-0.026	-0.010	32.775	-0.005	-0.005	0.000	0.000	0.000
151	A	165	LYS	1	0.935	0.961	36.121	-0.049	-0.049	0.000	0.000	0.000
152	A	166	LEU	0	0.082	0.038	37.443	0.000	0.000	0.000	0.000	0.000
153	A	167	ASN	0	-0.013	-0.001	38.511	-0.002	-0.002	0.000	0.000	0.000
154	A	168	ASP	-1	-0.911	-0.968	38.185	0.046	0.046	0.000	0.000	0.000
155	A	169	VAL	0	-0.015	0.002	33.500	0.001	0.001	0.000	0.000	0.000
156	A	170	GLN	0	-0.002	-0.010	35.917	-0.001	-0.001	0.000	0.000	0.000
157	A	171	GLY	0	0.034	0.024	38.055	-0.001	-0.001	0.000	0.000	0.000
158	A	172	LEU	0	-0.016	0.001	33.984	0.000	0.000	0.000	0.000	0.000
159	A	173	VAL	0	-0.008	-0.019	32.636	0.000	0.000	0.000	0.000	0.000
160	A	174	GLU	-1	-0.877	-0.931	34.884	0.032	0.032	0.000	0.000	0.000
161	A	175	GLU	-1	-0.995	-0.990	37.473	0.040	0.040	0.000	0.000	0.000
162	A	176	MET	0	-0.131	-0.060	29.693	0.000	0.000	0.000	0.000	0.000
163	A	177	SER	0	0.014	0.036	33.885	-0.001	-0.001	0.000	0.000	0.000
164	A	178	THR	0	-0.051	-0.043	34.343	-0.002	-0.002	0.000	0.000	0.000
165	A	179	ASN	0	-0.090	-0.047	36.850	-0.002	-0.002	0.000	0.000	0.000
166	A	180	TRP	0	0.004	0.008	38.071	-0.002	-0.002	0.000	0.000	0.000
167	A	181	THR	0	0.035	0.005	39.923	-0.001	-0.001	0.000	0.000	0.000
168	A	182	VAL	0	0.000	0.004	43.409	-0.001	-0.001	0.000	0.000	0.000
169	A	183	SER	0	-0.007	0.002	46.063	0.000	0.000	0.000	0.000	0.000
170	A	184	THR	0	0.020	-0.007	49.616	-0.001	-0.001	0.000	0.000	0.000
171	A	185	LEU	0	-0.012	-0.007	52.831	-0.001	-0.001	0.000	0.000	0.000
172	A	186	THR	0	-0.006	-0.017	49.229	-0.001	-0.001	0.000	0.000	0.000
173	A	187	GLY	0	0.003	0.010	48.216	0.000	0.000	0.000	0.000	0.000
174	A	188	GLY	0	0.021	0.021	43.827	0.001	0.001	0.000	0.000	0.000
175	A	189	LEU	0	-0.022	0.003	42.646	0.000	0.000	0.000	0.000	0.000
176	A	190	LEU	0	0.012	0.002	37.028	0.001	0.001	0.000	0.000	0.000
177	A	191	GLU	-1	-0.809	-0.889	38.352	0.027	0.027	0.000	0.000	0.000
178	A	192	ASN	0	-0.011	-0.016	33.863	0.003	0.003	0.000	0.000	0.000
179	A	193	GLY	0	0.127	0.036	32.279	0.002	0.002	0.000	0.000	0.000
180	A	194	GLU	-1	-0.898	-0.933	28.816	0.049	0.049	0.000	0.000	0.000
181	A	195	LYS	1	0.868	0.921	31.161	-0.028	-0.028	0.000	0.000	0.000
182	A	196	LYS	1	0.820	0.909	34.432	-0.031	-0.031	0.000	0.000	0.000
183	A	197	ARG	1	0.904	0.968	28.073	-0.051	-0.051	0.000	0.000	0.000
184	A	198	ARG	1	0.923	0.970	27.824	-0.061	-0.061	0.000	0.000	0.000
185	A	199	ALA	0	-0.054	-0.029	32.184	0.001	0.001	0.000	0.000	0.000
186	A	200	ALA	0	0.065	0.031	34.485	0.001	0.001	0.000	0.000	0.000
187	A	201	LEU	0	-0.005	-0.006	28.932	0.003	0.003	0.000	0.000	0.000
188	A	202	GLU	-1	-0.880	-0.946	32.989	0.058	0.058	0.000	0.000	0.000
189	A	203	PRO	0	-0.022	-0.001	34.476	0.002	0.002	0.000	0.000	0.000
190	A	204	LYS	1	0.977	0.988	33.320	-0.056	-0.056	0.000	0.000	0.000
191	A	205	LEU	0	0.015	0.004	28.752	0.004	0.004	0.000	0.000	0.000
192	A	206	LYS	1	0.901	0.956	32.180	-0.049	-0.049	0.000	0.000	0.000
193	A	207	GLU	-1	-0.933	-0.962	34.980	0.057	0.057	0.000	0.000	0.000
194	A	208	LEU	0	-0.046	-0.032	30.718	0.001	0.001	0.000	0.000	0.000
195	A	209	GLU	-1	-0.911	-0.950	31.162	0.081	0.081	0.000	0.000	0.000
196	A	210	GLU	-1	-0.899	-0.956	32.636	0.057	0.057	0.000	0.000	0.000
197	A	211	LYS	1	0.927	0.961	34.539	-0.060	-0.060	0.000	0.000	0.000
198	A	212	LEU	0	-0.004	-0.005	28.850	0.000	0.000	0.000	0.000	0.000
199	A	213	ARG	1	0.974	0.996	32.788	-0.058	-0.058	0.000	0.000	0.000
200	A	214	GLN	0	-0.063	-0.027	34.944	-0.001	-0.001	0.000	0.000	0.000
201	A	215	ARG	1	0.833	0.922	31.298	-0.090	-0.090	0.000	0.000	0.000
202	A	216	GLN	0	0.025	0.018	30.101	-0.001	-0.001	0.000	0.000	0.000
203	A	217	ASN	0	-0.021	-0.016	34.210	0.001	0.001	0.000	0.000	0.000
204	A	218	SER	0	-0.066	-0.042	37.655	-0.003	-0.003	0.000	0.000	0.000
205	A	219	GLY	0	0.026	0.025	35.802	-0.002	-0.002	0.000	0.000	0.000
206	A	220	GLN	0	-0.082	-0.044	36.202	0.002	0.002	0.000	0.000	0.000
207	A	221	LYS	1	0.931	0.980	33.101	-0.068	-0.068	0.000	0.000	0.000
208	A	222	PRO	0	-0.017	-0.015	29.593	-0.004	-0.004	0.000	0.000	0.000
209	A	223	HIS	0	0.015	0.005	28.683	-0.005	-0.005	0.000	0.000	0.000
210	A	224	ILE	0	-0.024	-0.018	26.075	0.008	0.008	0.000	0.000	0.000
211	A	225	LEU	0	-0.012	0.002	22.509	-0.003	-0.003	0.000	0.000	0.000
212	A	226	ALA	0	0.029	0.017	19.516	0.000	0.000	0.000	0.000	0.000
213	A	227	MET	0	-0.046	-0.008	20.492	-0.011	-0.011	0.000	0.000	0.000
214	A	228	ARG	1	0.827	0.902	15.168	-0.304	-0.304	0.000	0.000	0.000
215	A	229	LEU	0	0.029	0.007	16.055	-0.018	-0.018	0.000	0.000	0.000
216	A	230	TYR	0	-0.017	-0.042	12.779	0.067	0.067	0.000	0.000	0.000
217	A	231	ILE	0	0.020	0.019	14.796	-0.041	-0.041	0.000	0.000	0.000
218	A	232	TYR	0	-0.009	-0.014	13.716	0.028	0.028	0.000	0.000	0.000
219	A	233	GLY	0	0.061	0.034	17.297	-0.011	-0.011	0.000	0.000	0.000
220	A	234	PHE	0	-0.030	-0.011	18.736	-0.004	-0.004	0.000	0.000	0.000
221	A	235	SER	0	0.000	0.003	21.298	0.000	0.000	0.000	0.000	0.000
222	A	236	ARG	1	0.907	0.940	23.213	-0.009	-0.009	0.000	0.000	0.000
223	A	237	GLY	0	0.108	0.067	23.732	0.003	0.003	0.000	0.000	0.000
224	A	238	ALA	0	-0.096	-0.051	19.151	0.014	0.014	0.000	0.000	0.000
225	A	239	ALA	0	0.024	0.002	20.184	0.006	0.006	0.000	0.000	0.000
226	A	240	GLU	-1	-0.862	-0.949	22.660	0.058	0.058	0.000	0.000	0.000
227	A	241	ALA	0	-0.008	-0.006	18.413	0.009	0.009	0.000	0.000	0.000
228	A	242	ARG	1	0.722	0.826	17.339	0.002	0.002	0.000	0.000	0.000
229	A	243	ALA	0	0.077	0.048	19.415	0.004	0.004	0.000	0.000	0.000
230	A	244	PHE	0	0.001	-0.009	19.373	0.007	0.007	0.000	0.000	0.000
231	A	245	ALA	0	-0.033	-0.021	16.913	0.008	0.008	0.000	0.000	0.000
232	A	246	ASN	0	-0.010	-0.027	18.974	0.011	0.011	0.000	0.000	0.000
233	A	247	TRP	0	0.048	0.016	20.903	0.000	0.000	0.000	0.000	0.000
234	A	248	LEU	0	-0.010	0.009	19.279	0.001	0.001	0.000	0.000	0.000
235	A	249	GLN	0	-0.030	-0.003	17.716	-0.009	-0.009	0.000	0.000	0.000
236	A	250	GLU	-1	-0.821	-0.930	20.847	0.059	0.059	0.000	0.000	0.000
237	A	251	LEU	0	-0.051	-0.028	24.336	-0.004	-0.004	0.000	0.000	0.000
238	A	252	THR	0	-0.080	-0.054	21.734	0.003	0.003	0.000	0.000	0.000
239	A	253	ARG	1	0.945	1.002	19.344	-0.073	-0.073	0.000	0.000	0.000
240	A	254	VAL	0	-0.022	-0.002	23.292	-0.009	-0.009	0.000	0.000	0.000
241	A	255	SER	0	-0.127	-0.069	23.096	-0.004	-0.004	0.000	0.000	0.000
242	A	256	ASP	-1	-0.835	-0.922	25.035	0.041	0.041	0.000	0.000	0.000
243	A	257	ALA	0	-0.017	0.003	27.499	0.004	0.004	0.000	0.000	0.000
244	A	258	ASP	-1	-0.971	-0.980	27.915	0.053	0.053	0.000	0.000	0.000
245	A	259	GLY	0	-0.032	-0.018	27.130	-0.003	-0.003	0.000	0.000	0.000
246	A	260	ARG	1	0.894	0.968	19.110	-0.139	-0.139	0.000	0.000	0.000
247	A	261	VAL	0	0.034	-0.002	20.112	-0.001	-0.001	0.000	0.000	0.000
248	A	262	GLU	-1	-0.937	-0.981	19.726	0.139	0.139	0.000	0.000	0.000
249	A	263	TYR	0	-0.019	-0.017	17.046	-0.011	-0.011	0.000	0.000	0.000
250	A	264	ARG	1	0.814	0.883	20.796	-0.112	-0.112	0.000	0.000	0.000
251	A	265	PHE	0	0.046	0.018	23.422	-0.010	-0.010	0.000	0.000	0.000
252	A	266	ALA	0	0.032	0.006	25.168	0.003	0.003	0.000	0.000	0.000
253	A	267	GLY	0	0.065	0.036	27.581	-0.001	-0.001	0.000	0.000	0.000
254	A	268	LEU	0	-0.063	-0.021	23.737	0.005	0.005	0.000	0.000	0.000
255	A	269	PRO	0	0.011	0.018	19.697	0.000	0.000	0.000	0.000	0.000
256	A	270	ILE	0	-0.015	-0.001	18.983	0.005	0.005	0.000	0.000	0.000
257	A	271	SER	0	-0.070	-0.062	13.578	-0.016	-0.016	0.000	0.000	0.000
258	A	272	ILE	0	0.049	0.029	12.757	-0.008	-0.008	0.000	0.000	0.000
259	A	273	GLU	-1	-0.832	-0.891	10.934	0.650	0.650	0.000	0.000	0.000
260	A	274	PHE	0	-0.017	-0.022	7.921	0.170	0.170	0.000	0.000	0.000
261	A	275	LEU	0	0.039	0.027	10.728	-0.086	-0.086	0.000	0.000	0.000
262	A	276	GLY	0	0.002	-0.020	11.591	0.001	0.001	0.000	0.000	0.000
263	A	277	LEU	0	-0.017	-0.011	13.187	-0.021	-0.021	0.000	0.000	0.000
264	A	278	PHE	0	0.012	0.002	15.361	-0.019	-0.019	0.000	0.000	0.000
265	A	279	ASP	-1	-0.715	-0.862	18.022	-0.023	-0.023	0.000	0.000	0.000
266	A	280	THR	0	0.018	-0.010	18.511	0.012	0.012	0.000	0.000	0.000
267	A	281	VAL	0	-0.026	-0.003	21.028	-0.010	-0.010	0.000	0.000	0.000
268	A	282	ALA	0	0.066	0.021	24.693	0.007	0.007	0.000	0.000	0.000
269	A	283	ALA	0	-0.031	0.009	26.417	0.001	0.001	0.000	0.000	0.000
270	A	284	VAL	0	0.081	0.037	29.901	0.004	0.004	0.000	0.000	0.000
271	A	285	GLY	0	-0.033	-0.024	33.154	-0.003	-0.003	0.000	0.000	0.000
272	A	286	LEU	0	0.020	0.017	34.600	0.001	0.001	0.000	0.000	0.000
273	A	287	ALA	0	0.015	-0.019	37.299	-0.002	-0.002	0.000	0.000	0.000
274	A	288	ASP	-1	-0.933	-0.952	37.538	-0.006	-0.006	0.000	0.000	0.000
275	A	289	SER	0	-0.029	-0.060	40.980	0.000	0.000	0.000	0.000	0.000
276	A	290	ALA	0	0.001	0.006	41.354	-0.001	-0.001	0.000	0.000	0.000
277	A	291	PRO	0	-0.100	-0.052	39.617	0.001	0.001	0.000	0.000	0.000
278	A	292	PHE	0	0.005	-0.005	39.374	-0.001	-0.001	0.000	0.000	0.000
279	A	293	ALA	0	0.035	0.019	34.062	0.000	0.000	0.000	0.000	0.000
280	A	294	ALA	0	0.022	0.014	33.158	0.001	0.001	0.000	0.000	0.000
281	A	295	GLY	0	0.000	-0.016	31.457	-0.003	-0.003	0.000	0.000	0.000
282	A	296	HIS	0	-0.057	-0.028	26.002	0.005	0.005	0.000	0.000	0.000
283	A	297	MET	0	-0.045	-0.004	29.748	0.001	0.001	0.000	0.000	0.000
284	A	298	ASP	-1	-0.792	-0.901	30.145	0.022	0.022	0.000	0.000	0.000
285	A	299	TRP	0	-0.060	-0.033	25.009	0.002	0.002	0.000	0.000	0.000
286	A	300	ALA	0	-0.049	-0.014	26.055	0.005	0.005	0.000	0.000	0.000
287	A	301	ASP	-1	-0.846	-0.916	25.735	0.003	0.003	0.000	0.000	0.000
288	A	302	ASP	-1	-0.969	-0.983	25.055	0.006	0.006	0.000	0.000	0.000
289	A	303	THR	0	-0.072	-0.065	22.976	0.006	0.006	0.000	0.000	0.000
290	A	304	MET	0	-0.016	0.015	21.081	0.011	0.011	0.000	0.000	0.000
291	A	305	ARG	1	0.751	0.869	18.447	0.018	0.018	0.000	0.000	0.000
292	A	306	LEU	0	0.001	-0.007	12.269	0.016	0.016	0.000	0.000	0.000
293	A	307	PRO	0	0.062	0.037	14.901	-0.009	-0.009	0.000	0.000	0.000
294	A	308	ASP	-1	-0.768	-0.868	14.461	0.004	0.004	0.000	0.000	0.000
295	A	309	GLU	-1	-0.804	-0.861	11.939	0.238	0.238	0.000	0.000	0.000
296	A	310	ALA	0	0.008	0.004	15.285	-0.024	-0.024	0.000	0.000	0.000
297	A	311	LEU	0	-0.025	-0.015	16.988	-0.001	-0.001	0.000	0.000	0.000
298	A	312	NME	0	0.012	0.019	17.949	0.001	0.001	0.000	0.000	0.000
299	A	319	ACE	0	-0.012	-0.018	17.498	-0.007	-0.007	0.000	0.000	0.000
300	A	320	PRO	0	-0.040	-0.028	13.182	0.001	0.001	0.000	0.000	0.000
301	A	321	GLU	-1	-0.760	-0.858	9.958	0.340	0.340	0.000	0.000	0.000
302	A	322	ASP	-1	-0.890	-0.947	12.488	0.242	0.242	0.000	0.000	0.000
303	A	323	CYS	0	-0.035	-0.012	14.382	-0.039	-0.039	0.000	0.000	0.000
304	A	324	SER	0	-0.102	-0.085	11.441	-0.025	-0.025	0.000	0.000	0.000
305	A	325	PHE	0	-0.008	-0.026	13.420	0.032	0.032	0.000	0.000	0.000
306	A	326	LEU	0	-0.042	-0.023	10.221	0.025	0.025	0.000	0.000	0.000
307	A	327	LYS	1	0.845	0.927	7.855	-0.482	-0.482	0.000	0.000	0.000
308	A	328	ARG	1	0.812	0.908	4.049	-0.070	0.215	0.013	-0.103	-0.196
309	A	329	CYS	0	-0.041	0.001	7.173	-0.169	-0.169	0.000	0.000	0.000
310	A	330	VAL	0	0.020	0.013	7.357	-0.094	-0.094	0.000	0.000	0.000
311	A	331	HIS	0	-0.016	0.008	9.775	0.036	0.036	0.000	0.000	0.000
312	A	332	LEU	0	-0.017	0.000	12.230	-0.054	-0.054	0.000	0.000	0.000
313	A	333	VAL	0	0.039	0.015	15.170	0.021	0.021	0.000	0.000	0.000
314	A	334	SER	0	-0.060	-0.054	18.441	-0.010	-0.010	0.000	0.000	0.000
315	A	335	CYS	0	-0.051	-0.036	20.962	-0.009	-0.009	0.000	0.000	0.000
316	A	336	HIS	0	-0.001	-0.005	23.354	0.005	0.005	0.000	0.000	0.000
317	A	337	GLU	-1	-0.702	-0.827	25.885	-0.011	-0.011	0.000	0.000	0.000
318	A	338	GLN	0	-0.012	-0.026	27.639	-0.003	-0.003	0.000	0.000	0.000
319	A	339	ARG	1	0.832	0.938	29.603	0.008	0.008	0.000	0.000	0.000
320	A	340	ALA	0	0.048	0.030	31.167	-0.001	-0.001	0.000	0.000	0.000
321	A	341	SER	0	0.033	0.019	32.710	0.000	0.000	0.000	0.000	0.000
322	A	342	PHE	0	-0.076	-0.053	27.559	0.005	0.005	0.000	0.000	0.000
323	A	343	PRO	0	0.036	0.032	27.427	-0.005	-0.005	0.000	0.000	0.000
324	A	344	LEU	0	-0.033	-0.015	20.050	0.004	0.004	0.000	0.000	0.000
325	A	345	ASP	-1	-0.824	-0.919	21.204	-0.016	-0.016	0.000	0.000	0.000
326	A	346	SER	0	-0.034	-0.052	17.475	0.002	0.002	0.000	0.000	0.000
327	A	347	ILE	0	-0.034	-0.013	11.948	0.014	0.014	0.000	0.000	0.000
328	A	348	ARG	1	0.702	0.839	15.251	0.123	0.123	0.000	0.000	0.000
329	A	349	ARG	1	0.850	0.912	15.111	0.099	0.099	0.000	0.000	0.000
330	A	350	ARG	1	0.864	0.938	17.777	0.049	0.049	0.000	0.000	0.000
331	A	351	ASP	-1	-0.795	-0.891	16.572	-0.105	-0.105	0.000	0.000	0.000
332	A	352	MET	0	-0.041	-0.041	19.066	0.005	0.005	0.000	0.000	0.000
333	A	353	ASP	-1	-0.905	-0.946	19.404	-0.031	-0.031	0.000	0.000	0.000
334	A	354	ALA	0	0.020	0.001	20.833	0.011	0.011	0.000	0.000	0.000
335	A	355	ASN	0	-0.122	-0.051	24.192	0.003	0.003	0.000	0.000	0.000
336	A	356	GLY	0	0.127	0.089	25.267	0.003	0.003	0.000	0.000	0.000
337	A	357	ARG	1	0.908	0.942	26.641	0.027	0.027	0.000	0.000	0.000
338	A	358	ARG	1	0.940	0.970	23.075	0.023	0.023	0.000	0.000	0.000
339	A	359	THR	0	-0.039	-0.028	22.924	0.002	0.002	0.000	0.000	0.000
340	A	360	GLY	0	0.016	0.019	21.510	-0.007	-0.007	0.000	0.000	0.000
341	A	361	PRO	0	0.024	0.023	19.316	0.013	0.013	0.000	0.000	0.000
342	A	362	SER	0	0.066	0.044	19.826	-0.007	-0.007	0.000	0.000	0.000
343	A	363	CYS	0	-0.066	-0.037	15.046	-0.025	-0.025	0.000	0.000	0.000
344	A	364	TYR	0	0.029	-0.012	11.282	0.008	0.008	0.000	0.000	0.000
345	A	365	ARG	1	0.833	0.924	9.131	-0.228	-0.228	0.000	0.000	0.000
346	A	366	LYS	1	0.972	1.010	7.406	-0.163	-0.163	0.000	0.000	0.000
347	A	367	TRP	0	-0.010	-0.023	4.095	0.071	0.220	0.001	-0.028	-0.122
348	A	368	THR	0	-0.012	-0.015	5.233	0.260	0.327	0.000	-0.002	-0.065
349	A	369	VAL	0	-0.012	-0.006	6.612	-0.214	-0.214	0.000	0.000	0.000
350	A	370	GLU	-1	-0.721	-0.799	8.865	0.013	0.013	0.000	0.000	0.000
351	A	371	TYR	0	0.002	-0.012	7.547	-0.089	-0.089	0.000	0.000	0.000
352	A	372	ALA	0	0.034	0.014	13.627	0.043	0.043	0.000	0.000	0.000
353	A	373	TYR	0	-0.032	-0.095	13.974	-0.006	-0.006	0.000	0.000	0.000
354	A	374	PRO	0	-0.024	0.009	19.235	0.005	0.005	0.000	0.000	0.000
355	A	375	GLY	0	0.056	0.002	22.941	0.007	0.007	0.000	0.000	0.000
356	A	376	VAL	0	-0.049	-0.008	25.097	-0.004	-0.004	0.000	0.000	0.000
357	A	377	HIS	0	0.025	0.023	23.968	0.007	0.007	0.000	0.000	0.000
358	A	378	SER	0	0.046	0.001	23.944	0.002	0.002	0.000	0.000	0.000
359	A	379	ASP	-1	-0.789	-0.859	24.824	-0.011	-0.011	0.000	0.000	0.000
360	A	380	VAL	0	-0.040	-0.012	18.792	-0.001	-0.001	0.000	0.000	0.000
361	A	381	GLY	0	0.009	-0.015	20.233	0.009	0.009	0.000	0.000	0.000
362	A	382	GLY	0	0.005	0.009	21.909	0.011	0.011	0.000	0.000	0.000
363	A	383	GLY	0	0.006	-0.019	24.401	0.000	0.000	0.000	0.000	0.000
364	A	384	TYR	0	-0.036	0.002	27.956	-0.001	-0.001	0.000	0.000	0.000
365	A	385	GLY	0	0.055	0.020	29.942	0.003	0.003	0.000	0.000	0.000
366	A	386	VAL	0	-0.032	-0.025	32.306	-0.003	-0.003	0.000	0.000	0.000
367	A	387	GLY	0	0.012	0.012	33.762	0.000	0.000	0.000	0.000	0.000
368	A	388	ASN	0	-0.019	0.001	33.620	0.000	0.000	0.000	0.000	0.000
369	A	389	GLN	0	-0.017	-0.024	34.212	-0.004	-0.004	0.000	0.000	0.000
370	A	390	GLY	0	0.042	0.019	36.780	-0.002	-0.002	0.000	0.000	0.000
371	A	391	LYS	1	0.731	0.875	31.622	0.016	0.016	0.000	0.000	0.000
372	A	392	ALA	0	-0.032	-0.021	30.326	0.003	0.003	0.000	0.000	0.000
373	A	393	VAL	0	0.030	0.010	32.332	0.004	0.004	0.000	0.000	0.000
374	A	394	GLY	0	-0.023	-0.004	35.375	0.000	0.000	0.000	0.000	0.000
375	A	395	GLY	0	0.081	0.033	32.612	-0.001	-0.001	0.000	0.000	0.000
376	A	396	SER	0	0.013	0.002	28.351	-0.002	-0.002	0.000	0.000	0.000
377	A	397	GLU	-1	-0.901	-0.948	26.946	0.013	0.013	0.000	0.000	0.000
378	A	398	PHE	0	0.011	0.002	27.321	-0.005	-0.005	0.000	0.000	0.000
379	A	399	LEU	0	0.019	0.009	26.466	-0.006	-0.006	0.000	0.000	0.000
380	A	400	LEU	0	0.048	0.021	23.196	0.001	0.001	0.000	0.000	0.000
381	A	401	SER	0	0.028	0.022	22.117	-0.004	-0.004	0.000	0.000	0.000
382	A	402	GLN	0	-0.063	-0.043	21.071	0.010	0.010	0.000	0.000	0.000
383	A	403	ILE	0	-0.037	-0.008	17.657	0.007	0.007	0.000	0.000	0.000
384	A	404	ALA	0	0.052	0.017	16.357	0.006	0.006	0.000	0.000	0.000
385	A	405	LEU	0	-0.032	0.016	15.827	0.018	0.018	0.000	0.000	0.000
386	A	406	GLN	0	0.047	0.003	16.266	0.020	0.020	0.000	0.000	0.000
387	A	407	HIS	0	-0.081	0.024	9.375	0.040	0.040	0.000	0.000	0.000
388	A	408	MET	0	0.026	0.016	11.695	0.054	0.054	0.000	0.000	0.000
389	A	409	TYR	0	-0.023	-0.032	12.357	0.065	0.065	0.000	0.000	0.000
390	A	410	ALA	0	-0.021	-0.013	11.106	0.054	0.054	0.000	0.000	0.000
391	A	411	GLU	-1	-0.838	-0.918	6.275	0.205	0.205	0.000	0.000	0.000
392	A	412	ALA	0	0.031	0.023	8.165	0.203	0.203	0.000	0.000	0.000
393	A	413	PHE	0	-0.056	-0.039	10.748	0.071	0.071	0.000	0.000	0.000
394	A	414	GLU	-1	-0.908	-0.956	6.303	0.989	0.989	0.000	0.000	0.000
395	A	415	ALA	0	-0.076	-0.019	7.035	0.287	0.287	0.000	0.000	0.000
396	A	416	GLY	0	-0.007	-0.003	8.137	-0.061	-0.061	0.000	0.000	0.000
397	A	417	ALA	0	0.010	0.012	11.712	-0.082	-0.082	0.000	0.000	0.000
398	A	418	PRO	0	-0.018	-0.003	13.924	-0.023	-0.023	0.000	0.000	0.000
399	A	419	LEU	0	-0.016	-0.005	14.245	-0.033	-0.033	0.000	0.000	0.000
400	A	420	GLN	0	-0.034	-0.027	18.011	-0.007	-0.007	0.000	0.000	0.000
401	A	421	VAL	0	-0.028	0.014	18.339	0.008	0.008	0.000	0.000	0.000
402	A	422	PRO	0	0.143	0.081	20.371	-0.005	-0.005	0.000	0.000	0.000
403	A	423	NME	0	-0.063	-0.015	22.479	-0.006	-0.006	0.000	0.000	0.000
404	A	432	ACE	0	-0.042	-0.032	27.831	0.001	0.001	0.000	0.000	0.000
405	A	433	GLU	-1	-0.897	-0.957	28.423	0.064	0.064	0.000	0.000	0.000
406	A	434	TRP	0	0.029	0.007	23.244	0.003	0.003	0.000	0.000	0.000
407	A	435	ARG	1	0.887	0.935	19.256	-0.188	-0.188	0.000	0.000	0.000
408	A	436	VAL	0	-0.018	0.005	22.675	0.010	0.010	0.000	0.000	0.000
409	A	437	MET	0	-0.038	0.005	20.393	-0.007	-0.007	0.000	0.000	0.000
410	A	438	VAL	0	0.028	0.020	25.552	-0.007	-0.007	0.000	0.000	0.000
411	A	439	PRO	0	0.066	0.009	28.241	0.001	0.001	0.000	0.000	0.000
412	A	440	LYS	1	0.967	0.983	29.309	-0.044	-0.044	0.000	0.000	0.000
413	A	441	ILE	0	0.029	0.008	24.136	-0.003	-0.003	0.000	0.000	0.000
414	A	442	GLU	-1	-0.875	-0.944	24.593	0.064	0.064	0.000	0.000	0.000
415	A	443	ALA	0	-0.024	-0.012	25.314	-0.003	-0.003	0.000	0.000	0.000
416	A	444	GLU	-1	-0.884	-0.920	25.328	0.056	0.056	0.000	0.000	0.000
417	A	445	PHE	0	0.017	0.004	18.431	0.002	0.002	0.000	0.000	0.000
418	A	446	SER	0	0.000	0.011	22.412	-0.002	-0.002	0.000	0.000	0.000
419	A	447	VAL	0	-0.004	0.005	21.068	-0.003	-0.003	0.000	0.000	0.000
420	A	448	SER	0	0.006	0.015	24.390	-0.001	-0.001	0.000	0.000	0.000
421	A	449	GLU	-1	-0.875	-0.955	26.003	-0.020	-0.020	0.000	0.000	0.000
422	A	450	GLU	-1	-0.949	-0.974	27.181	-0.022	-0.022	0.000	0.000	0.000
423	A	451	LEU	0	0.004	0.010	23.894	-0.007	-0.007	0.000	0.000	0.000
424	A	452	ALA	0	0.028	0.010	22.734	-0.007	-0.007	0.000	0.000	0.000
425	A	453	THR	0	-0.038	-0.021	23.556	-0.012	-0.012	0.000	0.000	0.000
426	A	454	ARG	1	0.774	0.864	26.002	0.015	0.015	0.000	0.000	0.000
427	A	455	PHE	0	0.002	0.013	17.710	-0.005	-0.005	0.000	0.000	0.000
428	A	456	ASN	0	0.028	0.009	20.371	-0.020	-0.020	0.000	0.000	0.000
429	A	457	ALA	0	-0.009	0.013	22.581	-0.010	-0.010	0.000	0.000	0.000
430	A	458	TRP	0	-0.039	-0.035	19.273	-0.008	-0.008	0.000	0.000	0.000
431	A	459	GLN	0	-0.073	-0.046	16.871	0.005	0.005	0.000	0.000	0.000
432	A	460	ALA	0	0.013	0.008	20.757	-0.015	-0.015	0.000	0.000	0.000
433	A	461	GLN	0	-0.050	-0.015	22.718	-0.001	-0.001	0.000	0.000	0.000
434	A	462	ALA	0	-0.028	0.004	21.006	0.001	0.001	0.000	0.000	0.000
435	A	463	LYS	1	0.917	0.945	21.928	0.096	0.096	0.000	0.000	0.000
436	A	464	ALA	0	0.014	0.006	18.447	-0.001	-0.001	0.000	0.000	0.000
437	A	465	GLY	0	0.017	0.003	19.008	0.018	0.018	0.000	0.000	0.000
438	A	466	PRO	0	0.016	0.015	18.898	-0.018	-0.018	0.000	0.000	0.000
439	A	467	LEU	0	0.049	0.018	18.678	0.012	0.012	0.000	0.000	0.000
440	A	468	GLU	-1	-0.751	-0.860	20.398	-0.105	-0.105	0.000	0.000	0.000
441	A	469	GLU	-1	-0.911	-0.961	23.485	-0.093	-0.093	0.000	0.000	0.000
442	A	470	VAL	0	-0.052	-0.012	19.664	0.007	0.007	0.000	0.000	0.000
443	A	471	ILE	0	0.034	0.013	22.978	0.010	0.010	0.000	0.000	0.000
444	A	472	ARG	1	0.865	0.963	25.112	0.081	0.081	0.000	0.000	0.000
445	A	473	ARG	1	0.911	0.949	25.884	0.103	0.103	0.000	0.000	0.000
446	A	474	GLU	-1	-0.773	-0.888	23.495	-0.082	-0.082	0.000	0.000	0.000
447	A	475	THR	0	0.002	-0.012	26.858	0.009	0.009	0.000	0.000	0.000
448	A	476	ALA	0	0.020	0.018	29.683	0.006	0.006	0.000	0.000	0.000
449	A	477	LEU	0	-0.070	-0.027	27.351	0.004	0.004	0.000	0.000	0.000
450	A	478	ILE	0	0.015	0.004	29.892	0.005	0.005	0.000	0.000	0.000
451	A	479	THR	0	-0.002	-0.005	31.729	0.006	0.006	0.000	0.000	0.000
452	A	480	ALA	0	-0.006	-0.003	34.131	0.003	0.003	0.000	0.000	0.000
453	A	481	TRP	0	-0.053	-0.048	33.694	0.002	0.002	0.000	0.000	0.000
454	A	482	ARG	1	0.902	0.964	32.237	0.035	0.035	0.000	0.000	0.000
455	A	483	ILE	0	-0.015	0.008	37.685	0.003	0.003	0.000	0.000	0.000
456	A	484	ASP	-1	-0.797	-0.886	39.487	-0.024	-0.024	0.000	0.000	0.000
457	A	485	ARG	1	0.756	0.838	37.604	0.028	0.028	0.000	0.000	0.000
458	A	486	TYR	0	-0.083	-0.086	36.768	0.002	0.002	0.000	0.000	0.000
459	A	487	ALA	0	0.011	0.000	41.770	0.001	0.001	0.000	0.000	0.000
460	A	488	GLY	0	-0.043	-0.002	43.464	0.001	0.001	0.000	0.000	0.000
461	A	489	GLY	0	-0.042	-0.017	45.371	0.001	0.001	0.000	0.000	0.000
462	A	490	LEU	0	0.024	0.007	40.728	0.000	0.000	0.000	0.000	0.000
463	A	491	ARG	1	0.892	0.950	44.194	0.008	0.008	0.000	0.000	0.000
464	A	492	ASN	0	-0.003	-0.014	46.922	0.002	0.002	0.000	0.000	0.000
465	A	493	LYS	1	0.808	0.924	41.770	0.021	0.021	0.000	0.000	0.000
466	A	494	ALA	0	0.022	0.004	41.112	0.001	0.001	0.000	0.000	0.000
467	A	495	PHE	0	0.059	0.010	37.467	0.001	0.001	0.000	0.000	0.000
468	A	496	PHE	0	0.021	0.010	39.760	0.002	0.002	0.000	0.000	0.000
469	A	497	ALA	0	-0.019	-0.004	41.901	0.002	0.002	0.000	0.000	0.000
470	A	498	ASN	0	-0.036	-0.018	39.958	0.002	0.002	0.000	0.000	0.000
471	A	499	VAL	0	-0.047	-0.014	39.358	0.001	0.001	0.000	0.000	0.000
472	A	500	PRO	0	-0.031	-0.011	39.571	0.000	0.000	0.000	0.000	0.000
473	A	501	PRO	0	-0.030	-0.016	42.620	-0.001	-0.001	0.000	0.000	0.000
474	A	502	ASP	-1	-0.762	-0.881	44.590	-0.001	-0.001	0.000	0.000	0.000
475	A	503	MET	0	-0.062	-0.020	45.417	0.001	0.001	0.000	0.000	0.000
476	A	504	PRO	0	0.022	0.015	47.541	-0.001	-0.001	0.000	0.000	0.000
477	A	505	GLU	-1	-0.871	-0.952	50.824	0.002	0.002	0.000	0.000	0.000
478	A	506	ALA	0	-0.038	-0.017	52.529	0.001	0.001	0.000	0.000	0.000
479	A	507	GLN	0	0.031	-0.013	49.927	0.000	0.000	0.000	0.000	0.000
480	A	508	GLN	0	0.035	0.031	47.505	0.001	0.001	0.000	0.000	0.000
481	A	509	LYS	1	0.917	0.947	49.294	-0.003	-0.003	0.000	0.000	0.000
482	A	510	ALA	0	0.016	0.025	51.896	0.001	0.001	0.000	0.000	0.000
483	A	511	TRP	0	0.024	0.004	46.627	0.001	0.001	0.000	0.000	0.000
484	A	512	GLU	-1	-0.848	-0.918	46.415	0.012	0.012	0.000	0.000	0.000
485	A	513	ALA	0	-0.054	-0.031	48.465	0.001	0.001	0.000	0.000	0.000
486	A	514	LEU	0	-0.014	-0.011	49.811	0.001	0.001	0.000	0.000	0.000
487	A	515	HIS	0	0.002	0.003	41.885	0.000	0.000	0.000	0.000	0.000
488	A	516	LYS	1	0.876	0.938	47.270	-0.009	-0.009	0.000	0.000	0.000
489	A	517	ARG	1	0.832	0.918	48.829	-0.013	-0.013	0.000	0.000	0.000
490	A	518	ARG	1	0.959	0.984	47.082	-0.018	-0.018	0.000	0.000	0.000
491	A	519	SER	0	0.007	0.009	44.068	0.001	0.001	0.000	0.000	0.000
492	A	520	ARG	1	0.963	0.970	46.413	-0.012	-0.012	0.000	0.000	0.000
493	A	521	GLU	-1	-0.874	-0.937	49.088	0.018	0.018	0.000	0.000	0.000
494	A	522	TYR	0	-0.013	0.000	41.185	0.001	0.001	0.000	0.000	0.000
495	A	523	ALA	0	0.025	0.003	45.408	0.001	0.001	0.000	0.000	0.000
496	A	524	ALA	0	-0.012	-0.016	46.360	0.001	0.001	0.000	0.000	0.000
497	A	525	ALA	0	0.008	0.012	48.536	0.000	0.000	0.000	0.000	0.000
498	A	526	GLN	0	-0.068	-0.027	43.669	0.002	0.002	0.000	0.000	0.000
499	A	527	GLN	0	-0.037	0.005	45.526	0.002	0.002	0.000	0.000	0.000
500	A	528	GLY	0	-0.043	-0.041	47.789	0.000	0.000	0.000	0.000	0.000
501	A	529	GLU	-1	-0.960	-0.973	51.287	0.018	0.018	0.000	0.000	0.000
502	A	530	PRO	0	-0.039	-0.021	53.057	0.000	0.000	0.000	0.000	0.000
503	A	531	LEU	0	-0.027	-0.019	52.001	-0.001	-0.001	0.000	0.000	0.000
504	A	532	PRO	0	0.012	0.029	55.158	0.000	0.000	0.000	0.000	0.000
505	A	533	PRO	0	0.003	-0.023	57.987	0.000	0.000	0.000	0.000	0.000
506	A	534	MET	0	-0.020	0.016	56.286	-0.001	-0.001	0.000	0.000	0.000
507	A	535	SER	0	0.005	0.007	59.946	0.000	0.000	0.000	0.000	0.000
508	A	536	ALA	0	0.044	0.002	62.684	0.000	0.000	0.000	0.000	0.000
509	A	537	ALA	0	-0.015	-0.013	63.801	0.000	0.000	0.000	0.000	0.000
510	A	538	GLU	-1	-0.874	-0.937	58.521	0.010	0.010	0.000	0.000	0.000
511	A	539	GLN	0	0.045	0.024	59.136	0.000	0.000	0.000	0.000	0.000
512	A	540	ALA	0	-0.002	0.001	60.554	0.000	0.000	0.000	0.000	0.000
513	A	541	GLU	-1	-0.909	-0.972	58.237	0.007	0.007	0.000	0.000	0.000
514	A	542	TRP	0	-0.004	0.005	51.552	0.000	0.000	0.000	0.000	0.000
515	A	543	ASP	-1	-0.811	-0.930	56.564	0.011	0.011	0.000	0.000	0.000
516	A	544	ARG	1	0.821	0.920	58.787	-0.007	-0.007	0.000	0.000	0.000
517	A	545	ASN	0	0.000	-0.007	53.834	-0.001	-0.001	0.000	0.000	0.000
518	A	546	VAL	0	-0.003	-0.006	53.928	0.000	0.000	0.000	0.000	0.000
519	A	547	ALA	0	-0.016	0.000	55.012	0.000	0.000	0.000	0.000	0.000
520	A	548	LEU	0	-0.071	-0.026	54.728	0.000	0.000	0.000	0.000	0.000
521	A	549	ILE	0	0.016	0.021	49.394	0.000	0.000	0.000	0.000	0.000
522	A	550	GLY	0	0.005	0.027	52.325	0.000	0.000	0.000	0.000	0.000
523	A	551	GLY	0	-0.026	-0.028	53.983	0.000	0.000	0.000	0.000	0.000
524	A	552	GLU	-1	-0.925	-0.980	52.708	0.016	0.016	0.000	0.000	0.000
525	A	553	ASP	-1	-0.905	-0.948	50.384	0.018	0.018	0.000	0.000	0.000
526	A	554	GLN	0	0.012	-0.002	47.553	0.001	0.001	0.000	0.000	0.000
527	A	555	LEU	0	0.016	0.009	47.477	0.000	0.000	0.000	0.000	0.000
528	A	556	ARG	1	0.809	0.910	45.168	-0.020	-0.020	0.000	0.000	0.000
529	A	557	ASP	-1	-0.917	-0.950	42.984	0.020	0.020	0.000	0.000	0.000
530	A	558	LEU	0	-0.101	-0.047	42.706	0.000	0.000	0.000	0.000	0.000
531	A	559	ARG	1	0.956	0.996	35.693	-0.019	-0.019	0.000	0.000	0.000
532	A	560	VAL	0	0.024	0.004	40.997	-0.001	-0.001	0.000	0.000	0.000
533	A	561	GLU	-1	-0.929	-0.975	36.356	0.032	0.032	0.000	0.000	0.000
534	A	562	LYS	1	0.814	0.891	32.763	-0.023	-0.023	0.000	0.000	0.000
535	A	563	GLN	0	0.013	0.004	37.975	-0.002	-0.002	0.000	0.000	0.000
536	A	564	PHE	0	-0.036	-0.014	39.669	0.000	0.000	0.000	0.000	0.000
537	A	565	ASP	-1	-0.916	-0.961	37.373	0.008	0.008	0.000	0.000	0.000
538	A	566	PRO	0	-0.068	-0.018	40.693	0.000	0.000	0.000	0.000	0.000
539	A	567	PRO	0	0.054	0.007	41.247	-0.001	-0.001	0.000	0.000	0.000
540	A	568	LEU	0	-0.015	0.000	41.764	-0.001	-0.001	0.000	0.000	0.000
541	A	569	ASP	-1	-0.707	-0.863	38.533	-0.001	-0.001	0.000	0.000	0.000
542	A	570	GLN	0	-0.023	-0.007	41.084	-0.002	-0.002	0.000	0.000	0.000
543	A	571	ARG	1	0.935	0.970	43.978	0.004	0.004	0.000	0.000	0.000
544	A	572	GLN	0	-0.014	-0.014	40.092	-0.001	-0.001	0.000	0.000	0.000
545	A	573	LEU	0	0.018	0.013	37.123	-0.002	-0.002	0.000	0.000	0.000
546	A	574	LEU	0	-0.052	-0.028	41.039	-0.002	-0.002	0.000	0.000	0.000
547	A	575	GLY	0	-0.043	-0.025	44.363	-0.001	-0.001	0.000	0.000	0.000
548	A	576	ALA	0	0.064	0.039	39.319	-0.001	-0.001	0.000	0.000	0.000
549	A	577	ALA	0	0.005	0.001	41.437	-0.002	-0.002	0.000	0.000	0.000
550	A	578	ALA	0	-0.020	-0.014	42.430	-0.001	-0.001	0.000	0.000	0.000
551	A	579	GLU	-1	-0.847	-0.904	41.796	-0.014	-0.014	0.000	0.000	0.000
552	A	580	PHE	0	0.010	0.002	37.754	-0.001	-0.001	0.000	0.000	0.000
553	A	581	ALA	0	-0.014	-0.013	41.586	-0.001	-0.001	0.000	0.000	0.000
554	A	582	HIS	0	-0.032	-0.005	44.664	-0.001	-0.001	0.000	0.000	0.000
555	A	583	ASP	-1	-0.750	-0.866	41.637	-0.021	-0.021	0.000	0.000	0.000
556	A	584	TYR	0	-0.061	-0.028	40.914	-0.001	-0.001	0.000	0.000	0.000
557	A	585	LYS	1	0.895	0.962	43.437	0.018	0.018	0.000	0.000	0.000
558	A	586	GLY	0	0.059	0.030	46.885	0.000	0.000	0.000	0.000	0.000
559	A	587	ASP	-1	-0.951	-0.968	47.864	-0.018	-0.018	0.000	0.000	0.000
560	A	588	TRP	0	-0.061	-0.028	44.644	0.002	0.002	0.000	0.000	0.000
561	A	589	GLY	0	0.025	0.018	51.331	0.001	0.001	0.000	0.000	0.000
562	A	590	VAL	0	-0.074	-0.037	55.021	-0.001	-0.001	0.000	0.000	0.000
563	A	591	LEU	0	-0.030	-0.024	50.873	0.000	0.000	0.000	0.000	0.000
564	A	592	ASP	-1	-0.874	-0.931	53.719	-0.013	-0.013	0.000	0.000	0.000
565	A	593	ASP	-1	-0.891	-0.945	52.707	-0.017	-0.017	0.000	0.000	0.000
566	A	594	GLY	0	-0.055	-0.014	51.036	-0.001	-0.001	0.000	0.000	0.000
567	A	595	MET	0	-0.036	-0.010	44.740	0.001	0.001	0.000	0.000	0.000
568	A	596	THR	0	-0.034	-0.025	50.174	0.000	0.000	0.000	0.000	0.000
569	A	597	VAL	0	-0.007	0.008	45.366	0.000	0.000	0.000	0.000	0.000
570	A	598	GLY	0	0.040	0.012	48.237	0.000	0.000	0.000	0.000	0.000
571	A	599	GLY	0	0.007	0.016	45.650	0.000	0.000	0.000	0.000	0.000
572	A	600	VAL	0	-0.015	-0.003	46.214	0.000	0.000	0.000	0.000	0.000
573	A	601	ILE	0	0.014	0.008	41.380	0.000	0.000	0.000	0.000	0.000
574	A	602	ASP	-1	-0.820	-0.919	42.330	0.009	0.009	0.000	0.000	0.000
575	A	603	LEU	0	-0.055	-0.029	41.377	0.001	0.001	0.000	0.000	0.000
576	A	604	LEU	0	0.012	0.008	41.236	0.001	0.001	0.000	0.000	0.000
577	A	605	LEU	0	-0.020	0.003	37.592	0.002	0.002	0.000	0.000	0.000
578	A	606	GLY	0	0.042	0.035	36.539	0.002	0.002	0.000	0.000	0.000
579	A	607	GLY	0	0.036	0.005	34.371	0.002	0.002	0.000	0.000	0.000
580	A	608	THR	0	-0.027	0.004	33.332	-0.001	-0.001	0.000	0.000	0.000
581	A	609	VAL	0	-0.023	-0.003	35.154	0.000	0.000	0.000	0.000	0.000
582	A	610	PHE	0	0.016	0.008	31.748	-0.001	-0.001	0.000	0.000	0.000
583	A	611	LEU	0	0.026	0.016	37.053	0.001	0.001	0.000	0.000	0.000
584	A	612	ILE	0	0.027	0.010	35.436	-0.002	-0.002	0.000	0.000	0.000
585	A	613	ASN	0	-0.010	-0.011	37.771	0.000	0.000	0.000	0.000	0.000
586	A	614	GLU	-1	-0.822	-0.914	39.744	-0.022	-0.022	0.000	0.000	0.000
587	A	615	GLU	-1	-0.816	-0.919	41.773	-0.026	-0.026	0.000	0.000	0.000
588	A	616	ASP	-1	-0.796	-0.884	36.257	-0.039	-0.039	0.000	0.000	0.000
589	A	617	GLU	-1	-0.784	-0.877	37.461	-0.025	-0.025	0.000	0.000	0.000
590	A	618	ALA	0	0.019	0.010	38.910	-0.001	-0.001	0.000	0.000	0.000
591	A	619	GLU	-1	-0.905	-0.973	36.578	-0.049	-0.049	0.000	0.000	0.000
592	A	620	GLU	-1	-0.869	-0.934	33.233	-0.045	-0.045	0.000	0.000	0.000
593	A	621	TYR	0	-0.016	-0.013	36.284	-0.002	-0.002	0.000	0.000	0.000
594	A	622	SER	0	0.003	-0.015	38.850	0.000	0.000	0.000	0.000	0.000
595	A	623	GLN	0	-0.038	-0.005	32.514	-0.004	-0.004	0.000	0.000	0.000
596	A	624	ILE	0	0.008	0.015	33.339	-0.002	-0.002	0.000	0.000	0.000
597	A	625	HIS	0	-0.035	-0.024	35.657	-0.002	-0.002	0.000	0.000	0.000
598	A	626	ARG	1	0.951	0.979	38.318	0.039	0.039	0.000	0.000	0.000
599	A	627	ASP	-1	-0.809	-0.892	32.890	-0.063	-0.063	0.000	0.000	0.000
600	A	628	GLY	0	0.013	-0.001	35.119	-0.001	-0.001	0.000	0.000	0.000
601	A	629	SER	0	-0.001	-0.010	36.027	0.002	0.002	0.000	0.000	0.000
602	A	630	ALA	0	-0.063	-0.034	36.758	0.001	0.001	0.000	0.000	0.000
603	A	631	ARG	1	0.887	0.943	28.485	0.070	0.070	0.000	0.000	0.000
604	A	632	TYR	0	0.041	0.011	35.348	0.000	0.000	0.000	0.000	0.000
605	A	633	HIS	0	-0.001	0.006	37.905	0.001	0.001	0.000	0.000	0.000
606	A	634	GLN	0	-0.065	-0.033	35.004	-0.003	-0.003	0.000	0.000	0.000
607	A	635	LEU	0	-0.057	-0.008	32.826	-0.002	-0.002	0.000	0.000	0.000
608	A	636	PHE	0	-0.003	-0.006	36.179	0.001	0.001	0.000	0.000	0.000
609	A	637	SER	0	-0.059	-0.026	39.781	0.000	0.000	0.000	0.000	0.000
610	A	638	ALA	0	-0.021	-0.023	42.663	0.001	0.001	0.000	0.000	0.000
611	A	639	PRO	0	0.036	0.008	43.676	-0.001	-0.001	0.000	0.000	0.000
612	A	640	ASP	-1	-0.889	-0.932	42.994	-0.020	-0.020	0.000	0.000	0.000
613	A	641	ARG	1	0.887	0.962	42.917	0.024	0.024	0.000	0.000	0.000
614	A	642	VAL	0	0.014	0.021	36.182	-0.001	-0.001	0.000	0.000	0.000
615	A	643	ALA	0	-0.023	-0.008	37.190	0.001	0.001	0.000	0.000	0.000
616	A	644	PRO	0	0.031	-0.007	37.169	-0.001	-0.001	0.000	0.000	0.000
617	A	645	GLY	0	-0.031	-0.005	34.221	-0.003	-0.003	0.000	0.000	0.000
618	A	646	GLN	0	-0.041	-0.017	31.526	-0.005	-0.005	0.000	0.000	0.000
619	A	647	GLU	-1	-0.829	-0.922	33.436	-0.039	-0.039	0.000	0.000	0.000
620	A	648	LYS	1	0.938	0.969	29.368	0.033	0.033	0.000	0.000	0.000
621	A	649	LEU	0	0.032	0.025	27.484	0.001	0.001	0.000	0.000	0.000
622	A	650	VAL	0	0.026	0.005	30.062	0.002	0.002	0.000	0.000	0.000
623	A	651	ALA	0	0.024	0.009	32.470	0.003	0.003	0.000	0.000	0.000
624	A	652	LEU	0	-0.011	0.004	25.447	0.003	0.003	0.000	0.000	0.000
625	A	653	PHE	0	0.004	-0.015	27.837	0.002	0.002	0.000	0.000	0.000
626	A	654	ASP	-1	-0.786	-0.846	31.383	-0.022	-0.022	0.000	0.000	0.000
627	A	655	GLU	-1	-0.832	-0.895	32.926	-0.013	-0.013	0.000	0.000	0.000
628	A	656	GLN	0	-0.048	-0.035	27.458	0.000	0.000	0.000	0.000	0.000
629	A	657	VAL	0	-0.052	-0.003	27.144	0.002	0.002	0.000	0.000	0.000
630	A	658	HIS	1	0.844	0.919	29.156	0.008	0.008	0.000	0.000	0.000
631	A	659	ASP	-1	-0.782	-0.841	31.113	-0.023	-0.023	0.000	0.000	0.000
632	A	660	SER	0	-0.053	-0.060	30.088	0.002	0.002	0.000	0.000	0.000
633	A	661	ARG	1	0.875	0.913	32.617	0.018	0.018	0.000	0.000	0.000
634	A	662	ALA	0	-0.065	-0.014	35.467	0.001	0.001	0.000	0.000	0.000
635	A	663	NME	0	0.013	0.020	37.852	0.002	0.002	0.000	0.000	0.000
636	A	674	ACE	0	0.011	-0.008	45.353	0.000	0.000	0.000	0.000	0.000
637	A	675	PRO	0	-0.047	-0.020	43.388	0.000	0.000	0.000	0.000	0.000
638	A	676	PHE	0	0.041	0.019	39.426	-0.001	-0.001	0.000	0.000	0.000
639	A	677	THR	0	-0.046	-0.041	39.404	0.000	0.000	0.000	0.000	0.000
640	A	678	ASP	-1	-0.802	-0.920	34.438	-0.021	-0.021	0.000	0.000	0.000
641	A	679	TYR	0	-0.096	-0.073	34.674	-0.003	-0.003	0.000	0.000	0.000
642	A	680	PHE	0	-0.056	-0.023	35.426	-0.003	-0.003	0.000	0.000	0.000
643	A	681	ARG	1	0.843	0.915	34.486	0.023	0.023	0.000	0.000	0.000
644	A	682	TYR	0	-0.020	-0.019	29.516	-0.001	-0.001	0.000	0.000	0.000
645	A	683	ARG	1	0.828	0.915	23.076	0.035	0.035	0.000	0.000	0.000
646	A	684	LEU	0	-0.034	-0.005	28.218	-0.005	-0.005	0.000	0.000	0.000
647	A	685	VAL	0	-0.038	-0.027	22.311	0.002	0.002	0.000	0.000	0.000
648	A	686	HIS	0	0.051	0.027	24.334	-0.004	-0.004	0.000	0.000	0.000
649	A	687	PHE	0	-0.035	-0.051	19.854	-0.007	-0.007	0.000	0.000	0.000
650	A	688	ASP	-1	-0.806	-0.900	20.703	-0.024	-0.024	0.000	0.000	0.000
651	A	689	ASN	0	-0.006	-0.009	22.455	-0.001	-0.001	0.000	0.000	0.000
652	A	690	GLU	-1	-0.913	-0.965	23.897	-0.073	-0.073	0.000	0.000	0.000
653	A	691	SER	0	0.019	0.011	25.515	0.002	0.002	0.000	0.000	0.000
654	A	692	ASN	0	-0.012	-0.017	25.930	0.001	0.001	0.000	0.000	0.000
655	A	693	LYS	1	0.852	0.928	27.731	0.037	0.037	0.000	0.000	0.000
656	A	694	ARG	1	0.776	0.870	31.454	0.036	0.036	0.000	0.000	0.000
657	A	695	LEU	0	-0.012	-0.008	31.196	0.002	0.002	0.000	0.000	0.000
658	A	696	SER	0	-0.049	-0.024	35.215	0.000	0.000	0.000	0.000	0.000
659	A	697	VAL	0	0.023	0.005	35.660	0.001	0.001	0.000	0.000	0.000
660	A	698	LEU	0	-0.034	-0.010	38.119	0.000	0.000	0.000	0.000	0.000
661	A	699	ALA	0	-0.002	-0.020	39.245	0.001	0.001	0.000	0.000	0.000
662	A	700	THR	0	0.073	0.027	35.286	0.000	0.000	0.000	0.000	0.000
663	A	701	ALA	0	0.016	0.018	36.913	0.000	0.000	0.000	0.000	0.000
664	A	702	GLY	0	0.034	0.017	38.403	0.001	0.001	0.000	0.000	0.000
665	A	703	ARG	1	0.852	0.936	41.178	-0.001	-0.001	0.000	0.000	0.000
666	A	704	VAL	0	0.059	0.016	42.071	-0.001	-0.001	0.000	0.000	0.000
667	A	705	VAL	0	0.001	-0.007	41.108	0.000	0.000	0.000	0.000	0.000
668	A	706	GLY	0	0.003	-0.008	44.186	-0.001	-0.001	0.000	0.000	0.000
669	A	707	VAL	0	0.001	0.005	47.404	0.000	0.000	0.000	0.000	0.000
670	A	708	GLY	0	-0.036	-0.019	48.972	0.001	0.001	0.000	0.000	0.000
671	A	709	VAL	0	-0.065	-0.045	50.505	0.001	0.001	0.000	0.000	0.000
672	A	710	MET	0	-0.018	0.006	44.152	-0.001	-0.001	0.000	0.000	0.000
673	A	711	LEU	0	-0.037	-0.036	47.754	0.000	0.000	0.000	0.000	0.000
674	A	712	ALA	0	0.054	0.038	46.422	0.000	0.000	0.000	0.000	0.000
675	A	713	SER	0	0.033	0.012	45.686	0.000	0.000	0.000	0.000	0.000
676	A	714	VAL	0	-0.020	-0.007	46.761	0.000	0.000	0.000	0.000	0.000
677	A	715	GLY	0	-0.014	0.012	47.436	0.000	0.000	0.000	0.000	0.000
678	A	716	LEU	0	0.001	-0.003	44.994	0.000	0.000	0.000	0.000	0.000
679	A	717	SER	0	-0.048	-0.022	49.050	0.000	0.000	0.000	0.000	0.000
680	A	718	VAL	0	0.046	0.012	45.477	0.000	0.000	0.000	0.000	0.000
681	A	719	LYS	1	0.888	0.936	48.705	0.009	0.009	0.000	0.000	0.000
682	A	720	ARG	1	0.859	0.942	41.400	0.020	0.020	0.000	0.000	0.000
683	A	721	ARG	1	0.872	0.934	45.238	0.022	0.022	0.000	0.000	0.000
684	A	722	ASP	-1	-0.773	-0.909	46.550	-0.018	-0.018	0.000	0.000	0.000
685	A	723	PRO	0	-0.004	-0.008	43.164	-0.001	-0.001	0.000	0.000	0.000
686	A	724	ARG	1	0.890	0.945	45.194	0.016	0.016	0.000	0.000	0.000
687	A	725	MET	0	-0.021	-0.003	47.058	-0.001	-0.001	0.000	0.000	0.000
688	A	726	LEU	0	-0.091	-0.037	44.666	0.000	0.000	0.000	0.000	0.000
689	A	727	LEU	0	-0.051	-0.010	43.264	-0.002	-0.002	0.000	0.000	0.000
690	A	728	GLY	0	-0.055	-0.016	46.068	-0.001	-0.001	0.000	0.000	0.000
691	A	729	NME	0	-0.001	0.002	48.428	-0.001	-0.001	0.000	0.000	0.000
692	A	743	ACE	0	0.004	-0.008	48.224	0.000	0.000	0.000	0.000	0.000
693	A	744	GLY	0	-0.022	-0.021	47.971	0.001	0.001	0.000	0.000	0.000
694	A	745	LEU	0	0.000	0.000	42.761	-0.001	-0.001	0.000	0.000	0.000
695	A	746	PRO	0	0.025	0.015	43.991	0.001	0.001	0.000	0.000	0.000
696	A	747	GLU	-1	-0.927	-0.969	47.166	-0.010	-0.010	0.000	0.000	0.000
697	A	748	ILE	0	-0.028	-0.001	45.114	0.000	0.000	0.000	0.000	0.000
698	A	749	SER	0	-0.034	-0.001	49.624	0.001	0.001	0.000	0.000	0.000
699	A	750	ALA	0	0.090	0.021	50.123	0.000	0.000	0.000	0.000	0.000
700	A	751	PHE	0	-0.050	-0.018	51.821	0.000	0.000	0.000	0.000	0.000
701	A	752	ASP	-1	-0.751	-0.905	52.221	0.003	0.003	0.000	0.000	0.000
702	A	753	PRO	0	-0.028	-0.019	50.201	0.000	0.000	0.000	0.000	0.000
703	A	754	LEU	0	-0.041	-0.005	53.133	0.000	0.000	0.000	0.000	0.000
704	A	755	THR	0	-0.019	-0.003	55.765	0.000	0.000	0.000	0.000	0.000
705	A	756	GLY	0	-0.001	0.001	56.947	0.000	0.000	0.000	0.000	0.000
706	A	757	ILE	0	-0.079	-0.030	57.981	-0.001	-0.001	0.000	0.000	0.000
707	A	758	ALA	0	0.004	0.000	56.684	0.000	0.000	0.000	0.000	0.000
708	A	759	LEU	0	-0.015	-0.013	51.669	0.001	0.001	0.000	0.000	0.000
709	A	760	PRO	0	-0.016	-0.001	54.179	-0.001	-0.001	0.000	0.000	0.000
710	A	761	MET	0	0.026	0.022	49.240	0.000	0.000	0.000	0.000	0.000
711	A	762	VAL	0	-0.048	-0.022	50.736	0.000	0.000	0.000	0.000	0.000
712	A	763	GLY	0	0.051	0.007	50.374	-0.001	-0.001	0.000	0.000	0.000
713	A	764	GLY	0	-0.008	0.002	51.060	0.001	0.001	0.000	0.000	0.000
714	A	765	ALA	0	0.058	0.024	48.706	0.000	0.000	0.000	0.000	0.000
715	A	766	ALA	0	0.010	0.004	45.899	-0.001	-0.001	0.000	0.000	0.000
716	A	767	LEU	0	0.022	0.010	44.567	0.000	0.000	0.000	0.000	0.000
717	A	768	ASP	-1	-0.864	-0.936	44.515	-0.014	-0.014	0.000	0.000	0.000
718	A	769	ASN	0	-0.051	-0.036	40.387	-0.003	-0.003	0.000	0.000	0.000
719	A	770	LEU	0	-0.055	-0.017	40.234	-0.001	-0.001	0.000	0.000	0.000
720	A	771	ARG	1	0.949	0.988	39.565	0.012	0.012	0.000	0.000	0.000
721	A	772	ALA	0	-0.005	0.027	39.269	-0.001	-0.001	0.000	0.000	0.000
722	A	773	PHE	0	0.008	-0.006	37.699	0.000	0.000	0.000	0.000	0.000
723	A	774	THR	0	-0.043	-0.012	33.794	-0.003	-0.003	0.000	0.000	0.000
724	A	775	ARG	1	0.933	0.958	29.457	0.054	0.054	0.000	0.000	0.000
725	A	776	GLU	-1	-0.891	-0.937	29.016	-0.044	-0.044	0.000	0.000	0.000
726	A	777	PRO	0	-0.027	-0.006	29.033	0.004	0.004	0.000	0.000	0.000
727	A	778	GLY	0	0.075	0.027	28.574	0.004	0.004	0.000	0.000	0.000
728	A	779	ASP	-1	-0.816	-0.899	29.307	-0.024	-0.024	0.000	0.000	0.000
729	A	780	LYS	1	0.831	0.915	31.611	0.023	0.023	0.000	0.000	0.000
730	A	781	VAL	0	0.008	0.007	32.120	0.002	0.002	0.000	0.000	0.000
731	A	782	GLU	-1	-0.888	-0.935	31.339	0.001	0.001	0.000	0.000	0.000
732	A	783	GLN	0	0.020	-0.004	33.570	0.000	0.000	0.000	0.000	0.000
733	A	784	ILE	0	-0.087	-0.057	36.675	0.001	0.001	0.000	0.000	0.000
734	A	785	GLY	0	0.000	0.005	36.708	0.001	0.001	0.000	0.000	0.000
735	A	786	GLN	0	-0.014	0.011	36.223	0.003	0.003	0.000	0.000	0.000
736	A	787	LEU	0	-0.097	-0.042	38.899	0.000	0.000	0.000	0.000	0.000
737	A	788	PRO	0	-0.031	-0.027	42.345	0.001	0.001	0.000	0.000	0.000
738	A	789	PRO	0	-0.005	0.007	44.421	-0.001	-0.001	0.000	0.000	0.000
739	A	790	PRO	0	-0.010	0.012	45.790	0.000	0.000	0.000	0.000	0.000
740	A	791	PRO	0	0.002	-0.010	48.977	0.001	0.001	0.000	0.000	0.000
741	A	792	PRO	0	0.060	0.025	50.669	0.000	0.000	0.000	0.000	0.000
742	A	793	LEU	0	0.045	0.029	51.920	-0.001	-0.001	0.000	0.000	0.000
743	A	794	ALA	0	-0.014	-0.017	54.394	0.000	0.000	0.000	0.000	0.000
744	A	795	VAL	0	-0.033	-0.010	54.899	0.000	0.000	0.000	0.000	0.000
745	A	796	ALA	0	0.020	0.007	55.111	0.000	0.000	0.000	0.000	0.000
746	A	797	ALA	0	0.008	-0.003	57.138	-0.001	-0.001	0.000	0.000	0.000
747	A	798	VAL	0	-0.031	-0.009	59.867	0.000	0.000	0.000	0.000	0.000
748	A	799	GLN	0	-0.033	-0.017	59.802	0.000	0.000	0.000	0.000	0.000
749	A	800	SER	0	-0.015	-0.004	61.015	-0.001	-0.001	0.000	0.000	0.000
750	A	801	PRO	0	0.040	0.012	62.934	0.000	0.000	0.000	0.000	0.000
751	A	802	ALA	0	0.025	0.019	62.005	0.000	0.000	0.000	0.000	0.000
752	A	803	LEU	0	0.044	0.014	56.904	0.000	0.000	0.000	0.000	0.000
753	A	804	GLN	0	-0.011	0.004	59.501	0.001	0.001	0.000	0.000	0.000
754	A	805	GLN	0	0.007	0.005	61.722	0.000	0.000	0.000	0.000	0.000
755	A	806	VAL	0	-0.019	0.002	55.621	0.000	0.000	0.000	0.000	0.000
756	A	807	LEU	0	-0.012	-0.018	56.835	0.001	0.001	0.000	0.000	0.000
757	A	808	LEU	0	0.013	0.019	58.230	0.001	0.001	0.000	0.000	0.000
758	A	809	ALA	0	-0.003	-0.006	57.940	0.001	0.001	0.000	0.000	0.000
759	A	810	GLN	0	-0.001	-0.022	51.934	0.001	0.001	0.000	0.000	0.000
760	A	811	GLN	0	-0.035	-0.028	54.761	0.001	0.001	0.000	0.000	0.000
761	A	812	THR	0	-0.079	-0.026	56.973	0.001	0.001	0.000	0.000	0.000
762	A	813	VAL	0	-0.055	-0.015	51.954	0.000	0.000	0.000	0.000	0.000
763	A	814	NME	0	-0.009	0.009	52.961	0.001	0.001	0.000	0.000	0.000

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