FMO DATABASE

FMODB ID: N1M3Q

Calculation Name: 4O5P-A-Xray372

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: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	751
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-19163948.329084
FMO2-HF: Nuclear repulsion	18873622.500916
FMO2-HF: Total energy	-290325.828169
FMO2-MP2: Total energy	-291176.239095

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-33.301	-23.542	5.515	-6.312	-8.963	0.024

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.014

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	GLY	0	0.032	0.031	3.807	-5.290	-2.366	-0.032	-1.606	-1.286	-0.001
4	A	6	PHE	0	0.017	0.003	5.883	0.383	0.383	0.000	0.000	0.000	0.000
5	A	7	HIS	0	-0.047	-0.018	3.835	-1.367	-0.943	0.009	-0.112	-0.321	0.000
6	A	8	ILE	0	0.035	0.024	7.115	0.622	0.622	0.000	0.000	0.000	0.000
7	A	9	ALA	0	-0.006	0.001	7.740	-0.601	-0.601	0.000	0.000	0.000	0.000
8	A	10	PRO	0	-0.003	0.008	6.745	-0.152	-0.152	0.000	0.000	0.000	0.000
9	A	11	THR	0	0.025	0.014	8.764	0.415	0.415	0.000	0.000	0.000	0.000
10	A	12	HIS	0	0.028	-0.017	11.749	-0.077	-0.077	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.046	-0.008	12.871	0.005	0.005	0.000	0.000	0.000	0.000
12	A	14	VAL	0	0.071	0.015	15.687	0.079	0.079	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.008	-0.003	19.497	0.040	0.040	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.004	0.019	17.336	0.058	0.058	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.867	0.918	10.516	0.638	0.638	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.012	0.001	15.602	0.075	0.075	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.023	0.037	18.636	0.034	0.034	0.000	0.000	0.000	0.000
18	A	20	TYR	0	-0.020	-0.035	18.743	0.023	0.023	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.821	-0.905	19.223	-0.078	-0.078	0.000	0.000	0.000	0.000
20	A	22	SER	0	0.007	-0.006	20.537	0.046	0.046	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.972	0.994	16.516	-0.056	-0.056	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.957	0.989	15.035	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.005	0.000	16.782	0.087	0.087	0.000	0.000	0.000	0.000
24	A	26	SER	0	-0.046	-0.026	19.383	0.049	0.049	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.911	-0.967	13.546	0.319	0.319	0.000	0.000	0.000	0.000
26	A	28	ASN	0	-0.012	0.010	14.778	0.025	0.025	0.000	0.000	0.000	0.000
27	A	29	ILE	0	-0.002	0.003	16.184	0.058	0.058	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.052	-0.049	17.092	0.025	0.025	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.965	0.964	9.223	-1.462	-1.462	0.000	0.000	0.000	0.000
30	A	32	GLN	0	0.009	0.014	15.875	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	33	GLN	0	-0.019	-0.005	18.418	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.036	-0.021	17.013	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.729	-0.853	19.332	0.670	0.670	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.919	-0.968	21.613	0.352	0.352	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.819	0.929	18.925	-0.520	-0.520	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.026	-0.008	20.696	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	39	PHE	0	0.008	-0.013	23.516	-0.033	-0.033	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.037	-0.021	26.334	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.894	0.937	20.957	-0.417	-0.417	0.000	0.000	0.000	0.000
40	A	42	ALA	0	-0.034	0.007	27.815	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.003	0.007	30.090	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	59	CYS	0	0.008	0.018	31.217	0.001	0.001	0.000	0.000	0.000	0.000
43	A	60	CYS	0	-0.025	-0.035	28.095	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	61	LYS	1	0.925	0.974	26.462	-0.327	-0.327	0.000	0.000	0.000	0.000
45	A	62	ALA	0	0.024	0.025	21.963	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	63	ILE	0	-0.047	-0.022	23.712	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	64	HIS	0	-0.002	0.021	18.498	0.097	0.097	0.000	0.000	0.000	0.000
48	A	65	ILE	0	0.013	-0.002	20.342	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	66	THR	0	-0.005	-0.003	18.691	0.095	0.095	0.000	0.000	0.000	0.000
50	A	67	LEU	0	-0.022	0.001	19.660	-0.077	-0.077	0.000	0.000	0.000	0.000
51	A	68	GLY	0	0.005	-0.001	19.816	0.074	0.074	0.000	0.000	0.000	0.000
52	A	69	PHE	0	0.007	0.012	20.403	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	70	ASP	-1	-0.724	-0.818	21.370	0.297	0.297	0.000	0.000	0.000	0.000
54	A	71	GLY	0	0.003	0.003	23.448	0.009	0.009	0.000	0.000	0.000	0.000
55	A	72	THR	0	-0.008	-0.033	23.902	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	73	ASN	0	0.000	0.007	26.862	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	74	ASN	0	-0.014	0.010	25.386	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	75	ASN	0	0.060	0.016	28.032	0.016	0.016	0.000	0.000	0.000	0.000
59	A	76	ASP	-1	-0.787	-0.879	27.700	0.192	0.192	0.000	0.000	0.000	0.000
60	A	77	LYS	1	0.927	0.966	29.466	-0.197	-0.197	0.000	0.000	0.000	0.000
61	A	78	ALA	0	0.065	0.029	33.153	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	79	ASP	-1	-0.778	-0.885	29.940	0.117	0.117	0.000	0.000	0.000	0.000
63	A	80	GLY	0	-0.009	-0.009	31.358	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	81	SER	0	-0.096	-0.037	31.987	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	82	SER	0	0.046	0.030	35.538	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	83	VAL	0	0.018	-0.011	35.778	0.003	0.003	0.000	0.000	0.000	0.000
67	A	84	SER	0	-0.073	-0.077	34.014	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	85	PRO	0	-0.022	0.069	30.789	0.002	0.002	0.000	0.000	0.000	0.000
69	A	86	SER	0	-0.020	-0.035	28.470	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	87	CYS	0	-0.017	0.008	25.971	0.006	0.006	0.000	0.000	0.000	0.000
71	A	88	SER	0	0.013	-0.036	22.537	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	89	ASN	0	0.016	-0.023	17.489	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	90	VAL	0	-0.012	0.015	18.711	0.045	0.045	0.000	0.000	0.000	0.000
74	A	91	ALA	0	0.013	0.011	20.326	0.022	0.022	0.000	0.000	0.000	0.000
75	A	92	ARG	1	0.857	0.939	21.205	-0.118	-0.118	0.000	0.000	0.000	0.000
76	A	93	LEU	0	0.022	0.002	15.772	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	94	ILE	0	-0.005	0.024	19.828	0.025	0.025	0.000	0.000	0.000	0.000
78	A	95	HIS	1	0.712	0.797	22.566	-0.226	-0.226	0.000	0.000	0.000	0.000
79	A	96	ALA	0	0.027	0.022	20.931	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	97	SER	0	0.000	0.009	20.236	0.048	0.048	0.000	0.000	0.000	0.000
81	A	98	ILE	0	-0.051	-0.035	21.810	-0.054	-0.054	0.000	0.000	0.000	0.000
82	A	99	GLY	0	0.009	0.006	23.622	0.034	0.034	0.000	0.000	0.000	0.000
83	A	100	SER	0	-0.032	-0.016	26.277	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	101	GLY	0	0.052	0.017	29.597	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	102	ASP	-1	-0.832	-0.928	32.002	0.219	0.219	0.000	0.000	0.000	0.000
86	A	103	ASP	-1	-0.930	-0.967	33.358	0.224	0.224	0.000	0.000	0.000	0.000
87	A	104	ILE	0	0.018	-0.006	27.215	0.010	0.010	0.000	0.000	0.000	0.000
88	A	105	ASN	0	0.021	0.019	28.487	0.001	0.001	0.000	0.000	0.000	0.000
89	A	106	SER	0	-0.017	0.004	29.655	0.017	0.017	0.000	0.000	0.000	0.000
90	A	107	ARG	1	0.851	0.933	28.635	-0.249	-0.249	0.000	0.000	0.000	0.000
91	A	108	GLY	0	-0.035	-0.012	26.698	0.016	0.016	0.000	0.000	0.000	0.000
92	A	109	ILE	0	0.009	0.018	22.739	0.039	0.039	0.000	0.000	0.000	0.000
93	A	110	PHE	0	0.013	0.000	24.212	-0.048	-0.048	0.000	0.000	0.000	0.000
94	A	111	LYS	1	0.804	0.900	23.617	-0.284	-0.284	0.000	0.000	0.000	0.000
95	A	112	TYR	0	-0.040	-0.005	24.135	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	113	TYR	0	-0.055	-0.065	24.325	0.029	0.029	0.000	0.000	0.000	0.000
97	A	114	CYS	0	0.008	0.017	25.240	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	115	PRO	0	-0.002	0.003	26.014	0.011	0.011	0.000	0.000	0.000	0.000
99	A	116	GLY	0	0.072	0.049	26.792	0.015	0.015	0.000	0.000	0.000	0.000
100	A	117	VAL	0	-0.003	0.015	27.433	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	118	GLY	0	0.030	0.004	29.765	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	119	THR	0	-0.094	-0.050	30.975	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	120	VAL	0	0.000	0.006	33.462	0.010	0.010	0.000	0.000	0.000	0.000
104	A	121	PHE	0	-0.011	-0.019	29.967	0.008	0.008	0.000	0.000	0.000	0.000
105	A	122	PRO	0	0.027	0.002	34.556	0.001	0.001	0.000	0.000	0.000	0.000
106	A	123	ASP	-1	-0.898	-0.947	33.714	0.224	0.224	0.000	0.000	0.000	0.000
107	A	124	ILE	0	-0.050	-0.020	32.371	0.006	0.006	0.000	0.000	0.000	0.000
108	A	125	LYS	1	0.814	0.902	35.797	-0.172	-0.172	0.000	0.000	0.000	0.000
109	A	126	GLU	-1	-0.768	-0.847	34.071	0.184	0.184	0.000	0.000	0.000	0.000
110	A	127	PHE	0	0.036	-0.017	37.574	0.002	0.002	0.000	0.000	0.000	0.000
111	A	128	THR	0	-0.038	-0.027	39.477	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	129	PRO	0	-0.007	0.019	36.455	0.007	0.007	0.000	0.000	0.000	0.000
113	A	130	SER	0	-0.025	-0.004	34.751	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	131	ASN	0	-0.005	-0.028	36.820	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	132	MET	0	0.025	0.003	37.988	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	133	GLY	0	0.023	0.027	33.999	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	134	LEU	0	-0.071	-0.008	33.885	0.004	0.004	0.000	0.000	0.000	0.000
118	A	135	ILE	0	-0.062	-0.051	30.362	0.006	0.006	0.000	0.000	0.000	0.000
119	A	136	GLY	0	0.081	0.052	32.940	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	137	ALA	0	0.010	-0.012	30.858	0.012	0.012	0.000	0.000	0.000	0.000
121	A	138	GLU	-1	-0.842	-0.930	30.910	0.193	0.193	0.000	0.000	0.000	0.000
122	A	139	GLY	0	0.036	0.025	32.121	0.012	0.012	0.000	0.000	0.000	0.000
123	A	140	GLY	0	0.008	-0.002	27.952	0.017	0.017	0.000	0.000	0.000	0.000
124	A	141	GLU	-1	-0.836	-0.914	27.940	0.284	0.284	0.000	0.000	0.000	0.000
125	A	142	ASN	0	0.020	-0.005	29.662	0.025	0.025	0.000	0.000	0.000	0.000
126	A	143	ARG	1	0.747	0.860	27.087	-0.234	-0.234	0.000	0.000	0.000	0.000
127	A	144	ILE	0	0.000	0.020	24.267	0.031	0.031	0.000	0.000	0.000	0.000
128	A	145	ASN	0	0.047	-0.003	26.415	0.046	0.046	0.000	0.000	0.000	0.000
129	A	146	TRP	0	0.018	0.012	26.779	0.018	0.018	0.000	0.000	0.000	0.000
130	A	147	GLY	0	0.008	-0.007	25.396	0.005	0.005	0.000	0.000	0.000	0.000
131	A	148	LEU	0	-0.031	-0.022	24.396	0.020	0.020	0.000	0.000	0.000	0.000
132	A	149	VAL	0	0.006	0.006	26.734	0.003	0.003	0.000	0.000	0.000	0.000
133	A	150	GLN	0	-0.016	-0.011	26.611	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	151	LEU	0	-0.014	0.009	22.677	0.005	0.005	0.000	0.000	0.000	0.000
135	A	152	VAL	0	0.009	0.004	26.639	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	153	ASP	-1	-0.847	-0.923	30.106	0.275	0.275	0.000	0.000	0.000	0.000
137	A	154	ALA	0	0.058	0.040	27.025	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	155	LEU	0	-0.009	0.014	28.417	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	156	PHE	0	-0.013	-0.013	30.020	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	157	TYR	0	0.003	0.002	31.963	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	158	THR	0	-0.096	-0.073	29.618	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	159	LEU	0	-0.091	-0.055	32.046	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	160	LEU	0	-0.022	-0.021	34.864	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	161	LYS	1	0.850	0.952	34.180	-0.263	-0.263	0.000	0.000	0.000	0.000
145	A	162	SER	0	-0.003	0.009	37.169	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	163	ARG	1	0.942	0.970	33.349	-0.233	-0.233	0.000	0.000	0.000	0.000
147	A	164	LEU	0	-0.023	-0.009	33.384	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	165	LYS	1	0.935	0.961	36.736	-0.187	-0.187	0.000	0.000	0.000	0.000
149	A	166	LEU	0	0.080	0.037	37.752	0.004	0.004	0.000	0.000	0.000	0.000
150	A	167	ASN	0	-0.013	-0.001	38.833	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	168	ASP	-1	-0.911	-0.967	38.629	0.192	0.192	0.000	0.000	0.000	0.000
152	A	169	VAL	0	-0.010	0.004	33.615	0.008	0.008	0.000	0.000	0.000	0.000
153	A	170	GLN	0	-0.007	-0.012	35.974	0.001	0.001	0.000	0.000	0.000	0.000
154	A	171	GLY	0	0.034	0.024	38.020	0.000	0.000	0.000	0.000	0.000	0.000
155	A	172	LEU	0	-0.015	0.001	34.394	0.004	0.004	0.000	0.000	0.000	0.000
156	A	173	VAL	0	-0.008	-0.020	32.488	0.008	0.008	0.000	0.000	0.000	0.000
157	A	174	GLU	-1	-0.877	-0.932	34.759	0.170	0.170	0.000	0.000	0.000	0.000
158	A	175	GLU	-1	-0.996	-0.989	37.603	0.205	0.205	0.000	0.000	0.000	0.000
159	A	176	MET	0	-0.126	-0.059	29.863	0.003	0.003	0.000	0.000	0.000	0.000
160	A	177	SER	0	0.011	0.036	33.660	0.008	0.008	0.000	0.000	0.000	0.000
161	A	178	THR	0	-0.053	-0.045	33.797	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	179	ASN	0	-0.088	-0.046	36.334	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	180	TRP	0	0.000	0.005	36.779	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	181	THR	0	0.037	0.006	38.693	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	182	VAL	0	0.000	0.004	41.955	0.000	0.000	0.000	0.000	0.000	0.000
166	A	183	SER	0	-0.003	0.004	44.419	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	184	THR	0	0.020	-0.006	48.100	0.000	0.000	0.000	0.000	0.000	0.000
168	A	185	LEU	0	-0.011	-0.007	51.148	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	186	THR	0	-0.007	-0.017	48.354	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	187	GLY	0	0.003	0.011	46.762	0.002	0.002	0.000	0.000	0.000	0.000
171	A	188	GLY	0	0.018	0.019	42.458	0.002	0.002	0.000	0.000	0.000	0.000
172	A	189	LEU	0	-0.019	0.005	41.920	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	190	LEU	0	0.005	-0.001	36.096	0.006	0.006	0.000	0.000	0.000	0.000
174	A	191	GLU	-1	-0.806	-0.887	37.920	0.179	0.179	0.000	0.000	0.000	0.000
175	A	192	ASN	0	-0.011	-0.016	33.766	0.021	0.021	0.000	0.000	0.000	0.000
176	A	193	GLY	0	0.122	0.035	31.960	0.001	0.001	0.000	0.000	0.000	0.000
177	A	194	GLU	-1	-0.894	-0.933	29.085	0.357	0.357	0.000	0.000	0.000	0.000
178	A	195	LYS	1	0.867	0.921	31.186	-0.228	-0.228	0.000	0.000	0.000	0.000
179	A	196	LYS	1	0.821	0.910	34.615	-0.204	-0.204	0.000	0.000	0.000	0.000
180	A	197	ARG	1	0.902	0.966	27.976	-0.365	-0.365	0.000	0.000	0.000	0.000
181	A	198	ARG	1	0.921	0.969	28.598	-0.362	-0.362	0.000	0.000	0.000	0.000
182	A	199	ALA	0	-0.049	-0.027	32.665	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	200	ALA	0	0.063	0.030	34.765	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	201	LEU	0	-0.005	-0.006	29.348	0.000	0.000	0.000	0.000	0.000	0.000
185	A	202	GLU	-1	-0.881	-0.946	33.604	0.271	0.271	0.000	0.000	0.000	0.000
186	A	203	PRO	0	-0.021	0.000	35.328	0.000	0.000	0.000	0.000	0.000	0.000
187	A	204	LYS	1	0.975	0.988	34.186	-0.232	-0.232	0.000	0.000	0.000	0.000
188	A	205	LEU	0	0.016	0.004	29.690	0.005	0.005	0.000	0.000	0.000	0.000
189	A	206	LYS	1	0.901	0.956	33.299	-0.241	-0.241	0.000	0.000	0.000	0.000
190	A	207	GLU	-1	-0.933	-0.961	36.262	0.218	0.218	0.000	0.000	0.000	0.000
191	A	208	LEU	0	-0.046	-0.032	31.854	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	209	GLU	-1	-0.911	-0.951	32.828	0.322	0.322	0.000	0.000	0.000	0.000
193	A	210	GLU	-1	-0.900	-0.956	34.216	0.211	0.211	0.000	0.000	0.000	0.000
194	A	211	LYS	1	0.928	0.962	36.121	-0.217	-0.217	0.000	0.000	0.000	0.000
195	A	212	LEU	0	-0.005	-0.005	30.568	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	213	ARG	1	0.976	0.996	34.617	-0.236	-0.236	0.000	0.000	0.000	0.000
197	A	214	GLN	0	-0.063	-0.027	36.889	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	215	ARG	1	0.834	0.922	33.280	-0.276	-0.276	0.000	0.000	0.000	0.000
199	A	216	GLN	0	0.023	0.017	32.429	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	217	ASN	0	-0.019	-0.016	36.392	0.002	0.002	0.000	0.000	0.000	0.000
201	A	218	SER	0	-0.064	-0.041	39.876	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	219	GLY	0	0.026	0.025	38.110	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	220	GLN	0	-0.081	-0.043	38.248	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	221	LYS	1	0.925	0.977	35.243	-0.186	-0.186	0.000	0.000	0.000	0.000
205	A	222	PRO	0	-0.005	-0.007	31.562	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	223	HIS	0	0.010	0.003	30.943	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	224	ILE	0	-0.024	-0.019	27.895	0.011	0.011	0.000	0.000	0.000	0.000
208	A	225	LEU	0	-0.007	0.004	24.737	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	226	ALA	0	0.024	0.015	21.436	0.011	0.011	0.000	0.000	0.000	0.000
210	A	227	MET	0	-0.047	-0.008	22.103	-0.043	-0.043	0.000	0.000	0.000	0.000
211	A	228	ARG	1	0.825	0.901	16.964	-0.822	-0.822	0.000	0.000	0.000	0.000
212	A	229	LEU	0	0.028	0.006	17.150	-0.062	-0.062	0.000	0.000	0.000	0.000
213	A	230	TYR	0	-0.013	-0.040	13.936	0.179	0.179	0.000	0.000	0.000	0.000
214	A	231	ILE	0	0.018	0.018	15.068	-0.139	-0.139	0.000	0.000	0.000	0.000
215	A	232	TYR	0	-0.011	-0.014	14.035	0.174	0.174	0.000	0.000	0.000	0.000
216	A	233	GLY	0	0.070	0.036	16.251	-0.079	-0.079	0.000	0.000	0.000	0.000
217	A	234	PHE	0	-0.026	-0.008	16.935	0.042	0.042	0.000	0.000	0.000	0.000
218	A	235	SER	0	-0.006	0.002	19.171	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	236	ARG	1	0.901	0.935	20.835	-0.137	-0.137	0.000	0.000	0.000	0.000
220	A	237	GLY	0	0.113	0.069	22.113	0.019	0.019	0.000	0.000	0.000	0.000
221	A	238	ALA	0	-0.090	-0.047	16.932	0.068	0.068	0.000	0.000	0.000	0.000
222	A	239	ALA	0	0.015	-0.001	18.443	0.071	0.071	0.000	0.000	0.000	0.000
223	A	240	GLU	-1	-0.867	-0.952	20.662	0.386	0.386	0.000	0.000	0.000	0.000
224	A	241	ALA	0	0.003	0.001	17.663	0.030	0.030	0.000	0.000	0.000	0.000
225	A	242	ARG	1	0.725	0.827	15.742	-0.578	-0.578	0.000	0.000	0.000	0.000
226	A	243	ALA	0	0.067	0.043	18.324	0.024	0.024	0.000	0.000	0.000	0.000
227	A	244	PHE	0	0.006	-0.006	19.439	0.005	0.005	0.000	0.000	0.000	0.000
228	A	245	ALA	0	-0.023	-0.017	16.805	0.008	0.008	0.000	0.000	0.000	0.000
229	A	246	ASN	0	-0.020	-0.032	18.856	0.039	0.039	0.000	0.000	0.000	0.000
230	A	247	TRP	0	0.047	0.015	20.743	-0.025	-0.025	0.000	0.000	0.000	0.000
231	A	248	LEU	0	-0.005	0.012	19.780	-0.025	-0.025	0.000	0.000	0.000	0.000
232	A	249	GLN	0	-0.029	-0.003	18.172	-0.055	-0.055	0.000	0.000	0.000	0.000
233	A	250	GLU	-1	-0.827	-0.933	21.378	0.396	0.396	0.000	0.000	0.000	0.000
234	A	251	LEU	0	-0.052	-0.028	24.765	-0.035	-0.035	0.000	0.000	0.000	0.000
235	A	252	THR	0	-0.078	-0.052	22.693	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	253	ARG	1	0.945	1.002	20.029	-0.616	-0.616	0.000	0.000	0.000	0.000
237	A	254	VAL	0	-0.023	-0.002	24.356	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	255	SER	0	-0.124	-0.068	24.435	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	256	ASP	-1	-0.837	-0.922	26.491	0.287	0.287	0.000	0.000	0.000	0.000
240	A	257	ALA	0	-0.014	0.004	29.167	0.012	0.012	0.000	0.000	0.000	0.000
241	A	258	ASP	-1	-0.969	-0.978	29.648	0.314	0.314	0.000	0.000	0.000	0.000
242	A	259	GLY	0	-0.031	-0.018	28.582	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	260	ARG	1	0.883	0.963	21.147	-0.586	-0.586	0.000	0.000	0.000	0.000
244	A	261	VAL	0	0.033	-0.003	21.365	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	262	GLU	-1	-0.932	-0.979	21.410	0.570	0.570	0.000	0.000	0.000	0.000
246	A	263	TYR	0	-0.019	-0.018	18.398	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	264	ARG	1	0.815	0.884	22.241	-0.471	-0.471	0.000	0.000	0.000	0.000
248	A	265	PHE	0	0.043	0.018	24.660	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	266	ALA	0	0.033	0.007	26.485	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	267	GLY	0	0.065	0.035	29.136	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	268	LEU	0	-0.060	-0.019	25.484	0.010	0.010	0.000	0.000	0.000	0.000
252	A	269	PRO	0	0.007	0.017	21.707	0.017	0.017	0.000	0.000	0.000	0.000
253	A	270	ILE	0	-0.015	-0.002	20.112	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	271	SER	0	-0.071	-0.062	15.219	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	272	ILE	0	0.047	0.028	13.099	-0.073	-0.073	0.000	0.000	0.000	0.000
256	A	273	GLU	-1	-0.829	-0.890	12.237	1.653	1.653	0.000	0.000	0.000	0.000
257	A	274	PHE	0	-0.009	-0.019	8.164	0.353	0.353	0.000	0.000	0.000	0.000
258	A	275	LEU	0	0.031	0.024	10.596	-0.309	-0.309	0.000	0.000	0.000	0.000
259	A	276	GLY	0	0.005	-0.018	10.769	0.366	0.366	0.000	0.000	0.000	0.000
260	A	277	LEU	0	-0.023	-0.014	11.700	-0.242	-0.242	0.000	0.000	0.000	0.000
261	A	278	PHE	0	0.023	0.006	12.787	0.025	0.025	0.000	0.000	0.000	0.000
262	A	279	ASP	-1	-0.709	-0.859	14.820	0.056	0.056	0.000	0.000	0.000	0.000
263	A	280	THR	0	0.011	-0.013	15.671	0.013	0.013	0.000	0.000	0.000	0.000
264	A	281	VAL	0	-0.026	-0.001	18.131	-0.051	-0.051	0.000	0.000	0.000	0.000
265	A	282	ALA	0	0.071	0.021	21.845	0.016	0.016	0.000	0.000	0.000	0.000
266	A	283	ALA	0	-0.060	-0.004	23.769	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	284	VAL	0	0.094	0.042	27.014	0.010	0.010	0.000	0.000	0.000	0.000
268	A	285	GLY	0	-0.032	-0.023	30.470	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	286	LEU	0	0.015	0.013	31.862	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	287	ALA	0	0.026	-0.015	34.235	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	288	ASP	-1	-0.941	-0.960	34.450	0.036	0.036	0.000	0.000	0.000	0.000
272	A	289	SER	0	-0.012	-0.036	36.893	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	290	ALA	0	0.006	0.006	37.043	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	291	PRO	0	-0.111	-0.054	34.877	0.004	0.004	0.000	0.000	0.000	0.000
275	A	292	PHE	0	0.000	-0.010	34.982	0.001	0.001	0.000	0.000	0.000	0.000
276	A	293	ALA	0	0.030	0.018	29.972	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	294	ALA	0	0.018	0.012	29.727	0.007	0.007	0.000	0.000	0.000	0.000
278	A	295	GLY	0	0.012	-0.008	28.253	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	296	HIS	1	0.810	0.908	23.207	-0.239	-0.239	0.000	0.000	0.000	0.000
280	A	297	MET	0	-0.002	0.022	27.452	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	298	ASP	-1	-0.785	-0.898	28.133	0.237	0.237	0.000	0.000	0.000	0.000
282	A	299	TRP	0	-0.046	-0.026	23.383	0.030	0.030	0.000	0.000	0.000	0.000
283	A	300	ALA	0	-0.051	-0.007	23.954	0.037	0.037	0.000	0.000	0.000	0.000
284	A	301	ASP	-1	-0.878	-0.946	23.952	0.243	0.243	0.000	0.000	0.000	0.000
285	A	302	ASP	-1	-0.960	-0.974	23.655	0.303	0.303	0.000	0.000	0.000	0.000
286	A	303	THR	0	-0.051	-0.054	22.122	0.049	0.049	0.000	0.000	0.000	0.000
287	A	304	MET	0	-0.032	0.003	19.000	0.070	0.070	0.000	0.000	0.000	0.000
288	A	305	ARG	1	0.764	0.877	17.241	-0.459	-0.459	0.000	0.000	0.000	0.000
289	A	306	LEU	0	-0.002	-0.007	11.011	0.042	0.042	0.000	0.000	0.000	0.000
290	A	307	PRO	0	0.065	0.037	14.537	-0.028	-0.028	0.000	0.000	0.000	0.000
291	A	308	ASP	-1	-0.761	-0.863	14.374	1.043	1.043	0.000	0.000	0.000	0.000
292	A	309	GLU	-1	-0.806	-0.862	12.923	1.391	1.391	0.000	0.000	0.000	0.000
293	A	310	ALA	0	0.008	0.006	16.015	-0.079	-0.079	0.000	0.000	0.000	0.000
294	A	311	LEU	0	-0.009	0.003	17.807	0.040	0.040	0.000	0.000	0.000	0.000
295	A	320	PRO	0	-0.022	-0.037	15.627	-0.021	-0.021	0.000	0.000	0.000	0.000
296	A	321	GLU	-1	-0.798	-0.873	12.085	1.387	1.387	0.000	0.000	0.000	0.000
297	A	322	ASP	-1	-0.880	-0.943	14.889	0.800	0.800	0.000	0.000	0.000	0.000
298	A	323	CYS	0	-0.036	-0.013	16.433	-0.109	-0.109	0.000	0.000	0.000	0.000
299	A	324	SER	0	-0.102	-0.083	12.989	0.022	0.022	0.000	0.000	0.000	0.000
300	A	325	PHE	0	-0.010	-0.027	15.000	-0.012	-0.012	0.000	0.000	0.000	0.000
301	A	326	LEU	0	-0.042	-0.024	10.404	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	327	LYS	1	0.844	0.927	9.563	-1.276	-1.276	0.000	0.000	0.000	0.000
303	A	328	ARG	1	0.826	0.914	2.243	-22.720	-20.784	4.378	-2.511	-3.803	0.027
304	A	329	CYS	0	-0.045	-0.002	6.832	-0.875	-0.875	0.000	0.000	0.000	0.000
305	A	330	VAL	0	0.022	0.015	5.364	1.135	1.135	0.000	0.000	0.000	0.000
306	A	331	HIS	0	-0.018	0.006	7.604	-0.638	-0.638	0.000	0.000	0.000	0.000
307	A	332	LEU	0	-0.009	0.003	8.751	-0.272	-0.272	0.000	0.000	0.000	0.000
308	A	333	VAL	0	0.033	0.012	11.253	0.052	0.052	0.000	0.000	0.000	0.000
309	A	334	SER	0	-0.058	-0.051	13.855	-0.125	-0.125	0.000	0.000	0.000	0.000
310	A	335	CYS	0	-0.055	-0.036	15.094	-0.030	-0.030	0.000	0.000	0.000	0.000
311	A	336	HIS	0	0.007	-0.002	17.610	0.032	0.032	0.000	0.000	0.000	0.000
312	A	337	GLU	-1	-0.704	-0.828	20.649	0.014	0.014	0.000	0.000	0.000	0.000
313	A	338	GLN	0	-0.016	-0.028	22.581	-0.017	-0.017	0.000	0.000	0.000	0.000
314	A	339	ARG	1	0.839	0.943	25.395	-0.029	-0.029	0.000	0.000	0.000	0.000
315	A	340	ALA	0	0.055	0.032	26.735	0.012	0.012	0.000	0.000	0.000	0.000
316	A	341	SER	0	0.017	0.010	28.686	0.013	0.013	0.000	0.000	0.000	0.000
317	A	342	PHE	0	-0.072	-0.050	23.883	0.027	0.027	0.000	0.000	0.000	0.000
318	A	343	PRO	0	0.029	0.029	23.285	-0.016	-0.016	0.000	0.000	0.000	0.000
319	A	344	LEU	0	-0.026	-0.011	15.528	0.031	0.031	0.000	0.000	0.000	0.000
320	A	345	ASP	-1	-0.840	-0.932	18.225	0.282	0.282	0.000	0.000	0.000	0.000
321	A	346	SER	0	-0.030	-0.047	13.265	0.092	0.092	0.000	0.000	0.000	0.000
322	A	347	ILE	0	-0.039	-0.015	8.649	0.053	0.053	0.000	0.000	0.000	0.000
323	A	348	ARG	1	0.714	0.844	12.741	0.247	0.247	0.000	0.000	0.000	0.000
324	A	349	ARG	1	0.834	0.905	13.737	-0.732	-0.732	0.000	0.000	0.000	0.000
325	A	350	ARG	1	0.863	0.937	15.551	-0.119	-0.119	0.000	0.000	0.000	0.000
326	A	351	ASP	-1	-0.792	-0.887	14.743	0.577	0.577	0.000	0.000	0.000	0.000
327	A	352	MET	0	-0.028	-0.028	17.340	-0.071	-0.071	0.000	0.000	0.000	0.000
328	A	353	ASP	-1	-0.869	-0.920	18.428	0.573	0.573	0.000	0.000	0.000	0.000
329	A	354	ALA	0	-0.031	-0.009	21.150	-0.014	-0.014	0.000	0.000	0.000	0.000
330	A	355	ASN	0	-0.098	-0.064	23.516	-0.020	-0.020	0.000	0.000	0.000	0.000
331	A	356	GLY	0	0.092	0.067	24.550	-0.019	-0.019	0.000	0.000	0.000	0.000
332	A	357	ARG	1	0.924	0.947	25.588	-0.170	-0.170	0.000	0.000	0.000	0.000
333	A	358	ARG	1	0.936	0.967	21.370	-0.264	-0.264	0.000	0.000	0.000	0.000
334	A	359	THR	0	-0.033	-0.024	20.963	-0.053	-0.053	0.000	0.000	0.000	0.000
335	A	360	GLY	0	0.019	0.021	18.803	0.027	0.027	0.000	0.000	0.000	0.000
336	A	361	PRO	0	0.024	0.023	16.060	0.013	0.013	0.000	0.000	0.000	0.000
337	A	362	SER	0	0.063	0.041	16.997	0.069	0.069	0.000	0.000	0.000	0.000
338	A	363	CYS	0	-0.066	-0.036	11.899	-0.100	-0.100	0.000	0.000	0.000	0.000
339	A	364	TYR	0	0.030	-0.012	8.584	-0.091	-0.091	0.000	0.000	0.000	0.000
340	A	365	ARG	1	0.835	0.926	9.284	-2.062	-2.062	0.000	0.000	0.000	0.000
341	A	366	LYS	1	0.969	1.009	6.502	-1.377	-1.377	0.000	0.000	0.000	0.000
342	A	367	TRP	0	0.001	-0.018	3.938	-0.784	-0.435	0.002	-0.099	-0.251	0.000
343	A	368	THR	0	-0.013	-0.017	4.978	-0.392	-0.196	-0.001	-0.011	-0.184	0.000
344	A	369	VAL	0	-0.012	-0.006	2.374	-2.577	-0.555	0.956	-1.055	-1.924	0.009
345	A	370	GLU	-1	-0.725	-0.800	5.063	-0.121	-0.021	-0.001	-0.006	-0.093	0.000
346	A	371	TYR	0	0.004	-0.011	2.757	-6.058	-4.250	0.204	-0.912	-1.101	-0.011
347	A	372	ALA	0	0.018	0.006	8.037	0.351	0.351	0.000	0.000	0.000	0.000
348	A	373	TYR	0	-0.024	-0.089	9.530	-0.211	-0.211	0.000	0.000	0.000	0.000
349	A	374	PRO	0	-0.021	0.009	13.740	0.055	0.055	0.000	0.000	0.000	0.000
350	A	375	GLY	0	0.061	0.006	17.379	0.043	0.043	0.000	0.000	0.000	0.000
351	A	376	VAL	0	-0.055	-0.011	19.908	0.001	0.001	0.000	0.000	0.000	0.000
352	A	377	HIS	0	0.022	0.021	20.447	0.022	0.022	0.000	0.000	0.000	0.000
353	A	378	SER	0	0.048	0.002	20.191	0.023	0.023	0.000	0.000	0.000	0.000
354	A	379	ASP	-1	-0.784	-0.857	20.306	-0.083	-0.083	0.000	0.000	0.000	0.000
355	A	380	VAL	0	-0.043	-0.014	14.859	-0.021	-0.021	0.000	0.000	0.000	0.000
356	A	381	GLY	0	0.002	-0.017	17.083	0.053	0.053	0.000	0.000	0.000	0.000
357	A	382	GLY	0	0.015	0.013	19.094	0.034	0.034	0.000	0.000	0.000	0.000
358	A	383	GLY	0	0.005	-0.020	21.734	0.015	0.015	0.000	0.000	0.000	0.000
359	A	384	TYR	0	-0.036	0.002	24.445	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	385	GLY	0	0.054	0.021	27.117	0.004	0.004	0.000	0.000	0.000	0.000
361	A	386	VAL	0	-0.030	-0.025	29.524	-0.012	-0.012	0.000	0.000	0.000	0.000
362	A	387	GLY	0	0.011	0.013	30.698	0.006	0.006	0.000	0.000	0.000	0.000
363	A	388	ASN	0	-0.017	0.001	29.901	0.007	0.007	0.000	0.000	0.000	0.000
364	A	389	GLN	0	-0.018	-0.024	29.710	-0.021	-0.021	0.000	0.000	0.000	0.000
365	A	390	GLY	0	0.043	0.020	32.230	-0.012	-0.012	0.000	0.000	0.000	0.000
366	A	391	LYS	1	0.732	0.875	27.285	0.108	0.108	0.000	0.000	0.000	0.000
367	A	392	ALA	0	-0.035	-0.022	26.605	0.015	0.015	0.000	0.000	0.000	0.000
368	A	393	VAL	0	0.029	0.009	28.568	0.017	0.017	0.000	0.000	0.000	0.000
369	A	394	GLY	0	-0.020	-0.002	31.879	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	395	GLY	0	0.082	0.034	29.844	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	396	SER	0	0.014	0.002	26.231	-0.007	-0.007	0.000	0.000	0.000	0.000
372	A	397	GLU	-1	-0.903	-0.949	24.471	-0.052	-0.052	0.000	0.000	0.000	0.000
373	A	398	PHE	0	0.013	0.002	24.302	-0.036	-0.036	0.000	0.000	0.000	0.000
374	A	399	LEU	0	0.016	0.008	23.442	-0.023	-0.023	0.000	0.000	0.000	0.000
375	A	400	LEU	0	0.048	0.020	18.668	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	401	SER	0	0.031	0.022	18.548	-0.029	-0.029	0.000	0.000	0.000	0.000
377	A	402	GLN	0	-0.070	-0.046	18.197	0.074	0.074	0.000	0.000	0.000	0.000
378	A	403	ILE	0	-0.029	-0.003	13.724	0.016	0.016	0.000	0.000	0.000	0.000
379	A	404	ALA	0	0.048	0.016	12.975	0.019	0.019	0.000	0.000	0.000	0.000
380	A	405	LEU	0	-0.033	0.014	13.482	0.134	0.134	0.000	0.000	0.000	0.000
381	A	406	GLN	0	0.046	0.002	15.118	0.051	0.051	0.000	0.000	0.000	0.000
382	A	407	HIS	0	-0.071	0.028	6.366	-0.133	-0.133	0.000	0.000	0.000	0.000
383	A	408	MET	0	0.017	0.012	10.689	0.369	0.369	0.000	0.000	0.000	0.000
384	A	409	TYR	0	-0.024	-0.032	11.874	0.195	0.195	0.000	0.000	0.000	0.000
385	A	410	ALA	0	-0.017	-0.011	10.883	0.091	0.091	0.000	0.000	0.000	0.000
386	A	411	GLU	-1	-0.840	-0.920	5.701	3.841	3.841	0.000	0.000	0.000	0.000
387	A	412	ALA	0	0.028	0.022	8.982	0.227	0.227	0.000	0.000	0.000	0.000
388	A	413	PHE	0	-0.050	-0.037	11.677	-0.016	-0.016	0.000	0.000	0.000	0.000
389	A	414	GLU	-1	-0.910	-0.956	8.100	0.761	0.761	0.000	0.000	0.000	0.000
390	A	415	ALA	0	-0.077	-0.020	8.317	0.088	0.088	0.000	0.000	0.000	0.000
391	A	416	GLY	0	-0.004	-0.002	9.832	-0.052	-0.052	0.000	0.000	0.000	0.000
392	A	417	ALA	0	0.004	0.011	13.439	-0.113	-0.113	0.000	0.000	0.000	0.000
393	A	418	PRO	0	-0.005	0.001	15.352	-0.094	-0.094	0.000	0.000	0.000	0.000
394	A	419	LEU	0	-0.026	-0.009	15.454	-0.050	-0.050	0.000	0.000	0.000	0.000
395	A	420	GLN	0	-0.039	-0.028	19.394	-0.048	-0.048	0.000	0.000	0.000	0.000
396	A	421	VAL	0	-0.001	0.025	19.953	0.020	0.020	0.000	0.000	0.000	0.000
397	A	422	PRO	0	0.057	0.045	21.513	-0.006	-0.006	0.000	0.000	0.000	0.000
398	A	433	GLU	-1	-0.923	-0.970	30.210	0.138	0.138	0.000	0.000	0.000	0.000
399	A	434	TRP	0	0.020	-0.003	25.057	0.009	0.009	0.000	0.000	0.000	0.000
400	A	435	ARG	1	0.890	0.930	21.142	-0.359	-0.359	0.000	0.000	0.000	0.000
401	A	436	VAL	0	-0.028	-0.002	24.339	0.014	0.014	0.000	0.000	0.000	0.000
402	A	437	MET	0	-0.028	0.007	20.913	-0.007	-0.007	0.000	0.000	0.000	0.000
403	A	438	VAL	0	0.021	0.018	26.685	-0.021	-0.021	0.000	0.000	0.000	0.000
404	A	439	PRO	0	0.064	0.008	28.836	0.004	0.004	0.000	0.000	0.000	0.000
405	A	440	LYS	1	0.967	0.983	29.443	-0.107	-0.107	0.000	0.000	0.000	0.000
406	A	441	ILE	0	0.031	0.008	24.495	-0.006	-0.006	0.000	0.000	0.000	0.000
407	A	442	GLU	-1	-0.876	-0.944	24.812	0.065	0.065	0.000	0.000	0.000	0.000
408	A	443	ALA	0	-0.025	-0.013	24.941	-0.015	-0.015	0.000	0.000	0.000	0.000
409	A	444	GLU	-1	-0.881	-0.919	24.663	0.155	0.155	0.000	0.000	0.000	0.000
410	A	445	PHE	0	0.015	0.003	18.132	0.017	0.017	0.000	0.000	0.000	0.000
411	A	446	SER	0	0.001	0.011	21.106	-0.027	-0.027	0.000	0.000	0.000	0.000
412	A	447	VAL	0	0.003	0.007	18.561	0.002	0.002	0.000	0.000	0.000	0.000
413	A	448	SER	0	0.004	0.015	21.960	-0.019	-0.019	0.000	0.000	0.000	0.000
414	A	449	GLU	-1	-0.877	-0.956	22.750	-0.266	-0.266	0.000	0.000	0.000	0.000
415	A	450	GLU	-1	-0.944	-0.973	23.385	-0.215	-0.215	0.000	0.000	0.000	0.000
416	A	451	LEU	0	0.007	0.012	20.394	-0.036	-0.036	0.000	0.000	0.000	0.000
417	A	452	ALA	0	0.011	0.000	18.992	-0.041	-0.041	0.000	0.000	0.000	0.000
418	A	453	THR	0	-0.034	-0.018	19.097	-0.074	-0.074	0.000	0.000	0.000	0.000
419	A	454	ARG	1	0.778	0.867	21.012	0.163	0.163	0.000	0.000	0.000	0.000
420	A	455	PHE	0	0.001	0.014	12.585	-0.014	-0.014	0.000	0.000	0.000	0.000
421	A	456	ASN	0	0.026	0.007	15.660	-0.146	-0.146	0.000	0.000	0.000	0.000
422	A	457	ALA	0	-0.007	0.014	17.382	-0.064	-0.064	0.000	0.000	0.000	0.000
423	A	458	TRP	0	-0.041	-0.035	13.247	-0.054	-0.054	0.000	0.000	0.000	0.000
424	A	459	GLN	0	-0.066	-0.044	10.746	0.092	0.092	0.000	0.000	0.000	0.000
425	A	460	ALA	0	0.010	0.006	14.473	-0.117	-0.117	0.000	0.000	0.000	0.000
426	A	461	GLN	0	-0.049	-0.014	16.642	0.027	0.027	0.000	0.000	0.000	0.000
427	A	462	ALA	0	-0.031	0.002	14.464	0.043	0.043	0.000	0.000	0.000	0.000
428	A	463	LYS	1	0.920	0.946	15.287	0.537	0.537	0.000	0.000	0.000	0.000
429	A	464	ALA	0	0.013	0.006	11.834	0.008	0.008	0.000	0.000	0.000	0.000
430	A	465	GLY	0	0.017	0.003	12.459	0.156	0.156	0.000	0.000	0.000	0.000
431	A	466	PRO	0	0.019	0.017	12.573	-0.122	-0.122	0.000	0.000	0.000	0.000
432	A	467	LEU	0	0.044	0.016	13.363	0.006	0.006	0.000	0.000	0.000	0.000
433	A	468	GLU	-1	-0.751	-0.861	14.580	-0.235	-0.235	0.000	0.000	0.000	0.000
434	A	469	GLU	-1	-0.908	-0.959	17.168	-0.397	-0.397	0.000	0.000	0.000	0.000
435	A	470	VAL	0	-0.051	-0.012	13.116	0.000	0.000	0.000	0.000	0.000	0.000
436	A	471	ILE	0	0.028	0.010	16.535	0.030	0.030	0.000	0.000	0.000	0.000
437	A	472	ARG	1	0.868	0.964	18.973	0.329	0.329	0.000	0.000	0.000	0.000
438	A	473	ARG	1	0.909	0.948	19.162	0.597	0.597	0.000	0.000	0.000	0.000
439	A	474	GLU	-1	-0.771	-0.887	17.140	-0.516	-0.516	0.000	0.000	0.000	0.000
440	A	475	THR	0	0.002	-0.012	20.439	0.042	0.042	0.000	0.000	0.000	0.000
441	A	476	ALA	0	0.025	0.019	23.454	0.024	0.024	0.000	0.000	0.000	0.000
442	A	477	LEU	0	-0.076	-0.030	20.974	0.014	0.014	0.000	0.000	0.000	0.000
443	A	478	ILE	0	0.019	0.006	23.882	0.020	0.020	0.000	0.000	0.000	0.000
444	A	479	THR	0	-0.002	-0.005	25.566	0.031	0.031	0.000	0.000	0.000	0.000
445	A	480	ALA	0	-0.009	-0.005	27.654	0.015	0.015	0.000	0.000	0.000	0.000
446	A	481	TRP	0	-0.044	-0.044	27.550	0.013	0.013	0.000	0.000	0.000	0.000
447	A	482	ARG	1	0.895	0.962	26.629	0.151	0.151	0.000	0.000	0.000	0.000
448	A	483	ILE	0	-0.015	0.010	31.639	0.014	0.014	0.000	0.000	0.000	0.000
449	A	484	ASP	-1	-0.801	-0.889	33.257	-0.145	-0.145	0.000	0.000	0.000	0.000
450	A	485	ARG	1	0.755	0.838	31.882	0.179	0.179	0.000	0.000	0.000	0.000
451	A	486	TYR	0	-0.081	-0.084	31.466	0.009	0.009	0.000	0.000	0.000	0.000
452	A	487	ALA	0	0.007	-0.007	35.842	0.009	0.009	0.000	0.000	0.000	0.000
453	A	488	GLY	0	-0.035	0.001	37.392	0.006	0.006	0.000	0.000	0.000	0.000
454	A	489	GLY	0	-0.042	-0.016	39.293	0.003	0.003	0.000	0.000	0.000	0.000
455	A	490	LEU	0	0.024	0.007	35.394	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	491	ARG	1	0.893	0.949	38.644	0.050	0.050	0.000	0.000	0.000	0.000
457	A	492	ASN	0	-0.001	-0.013	41.556	0.006	0.006	0.000	0.000	0.000	0.000
458	A	493	LYS	1	0.805	0.923	36.239	0.124	0.124	0.000	0.000	0.000	0.000
459	A	494	ALA	0	0.023	0.004	35.831	0.006	0.006	0.000	0.000	0.000	0.000
460	A	495	PHE	0	0.059	0.010	32.463	0.006	0.006	0.000	0.000	0.000	0.000
461	A	496	PHE	0	0.019	0.009	34.741	0.010	0.010	0.000	0.000	0.000	0.000
462	A	497	ALA	0	-0.016	-0.004	36.939	0.009	0.009	0.000	0.000	0.000	0.000
463	A	498	ASN	0	-0.036	-0.018	35.499	0.011	0.011	0.000	0.000	0.000	0.000
464	A	499	VAL	0	-0.048	-0.014	34.807	0.003	0.003	0.000	0.000	0.000	0.000
465	A	500	PRO	0	-0.030	-0.011	35.586	0.001	0.001	0.000	0.000	0.000	0.000
466	A	501	PRO	0	-0.028	-0.016	38.753	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	502	ASP	-1	-0.760	-0.880	40.522	-0.015	-0.015	0.000	0.000	0.000	0.000
468	A	503	MET	0	-0.062	-0.020	42.329	0.002	0.002	0.000	0.000	0.000	0.000
469	A	504	PRO	0	0.021	0.015	44.136	0.000	0.000	0.000	0.000	0.000	0.000
470	A	505	GLU	-1	-0.872	-0.952	47.528	0.002	0.002	0.000	0.000	0.000	0.000
471	A	506	ALA	0	-0.035	-0.016	49.068	0.004	0.004	0.000	0.000	0.000	0.000
472	A	507	GLN	0	0.031	-0.013	47.135	0.001	0.001	0.000	0.000	0.000	0.000
473	A	508	GLN	0	0.033	0.030	44.349	0.002	0.002	0.000	0.000	0.000	0.000
474	A	509	LYS	1	0.916	0.947	46.443	-0.010	-0.010	0.000	0.000	0.000	0.000
475	A	510	ALA	0	0.015	0.026	49.108	0.004	0.004	0.000	0.000	0.000	0.000
476	A	511	TRP	0	0.027	0.005	44.470	0.005	0.005	0.000	0.000	0.000	0.000
477	A	512	GLU	-1	-0.850	-0.920	43.989	0.059	0.059	0.000	0.000	0.000	0.000
478	A	513	ALA	0	-0.053	-0.031	46.079	0.005	0.005	0.000	0.000	0.000	0.000
479	A	514	LEU	0	-0.014	-0.010	47.955	0.004	0.004	0.000	0.000	0.000	0.000
480	A	515	HIS	0	0.004	0.003	40.162	0.000	0.000	0.000	0.000	0.000	0.000
481	A	516	LYS	1	0.874	0.938	45.515	-0.045	-0.045	0.000	0.000	0.000	0.000
482	A	517	ARG	1	0.836	0.920	46.952	-0.055	-0.055	0.000	0.000	0.000	0.000
483	A	518	ARG	1	0.956	0.983	45.874	-0.064	-0.064	0.000	0.000	0.000	0.000
484	A	519	SER	0	0.008	0.008	42.585	0.005	0.005	0.000	0.000	0.000	0.000
485	A	520	ARG	1	0.963	0.971	44.973	-0.062	-0.062	0.000	0.000	0.000	0.000
486	A	521	GLU	-1	-0.872	-0.935	47.652	0.070	0.070	0.000	0.000	0.000	0.000
487	A	522	TYR	0	-0.020	-0.003	40.548	0.005	0.005	0.000	0.000	0.000	0.000
488	A	523	ALA	0	0.030	0.004	44.151	0.004	0.004	0.000	0.000	0.000	0.000
489	A	524	ALA	0	-0.003	-0.004	45.289	0.003	0.003	0.000	0.000	0.000	0.000
490	A	525	ALA	0	-0.023	-0.007	47.837	0.001	0.001	0.000	0.000	0.000	0.000
491	A	526	GLN	0	-0.061	-0.028	43.077	0.006	0.006	0.000	0.000	0.000	0.000
492	A	527	GLN	0	-0.021	0.011	44.467	0.011	0.011	0.000	0.000	0.000	0.000
493	A	528	GLY	0	-0.063	-0.033	47.136	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	529	GLU	-1	-0.937	-0.962	50.756	0.076	0.076	0.000	0.000	0.000	0.000
495	A	530	PRO	0	-0.028	-0.012	51.829	0.000	0.000	0.000	0.000	0.000	0.000
496	A	531	LEU	0	-0.033	-0.029	50.619	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	532	PRO	0	0.003	0.015	53.987	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	533	PRO	0	-0.003	-0.028	56.671	0.000	0.000	0.000	0.000	0.000	0.000
499	A	534	MET	0	-0.017	0.018	54.910	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	535	SER	0	0.004	0.007	58.457	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	536	ALA	0	0.042	0.001	61.039	0.000	0.000	0.000	0.000	0.000	0.000
502	A	537	ALA	0	-0.012	-0.012	61.780	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	538	GLU	-1	-0.876	-0.938	56.632	0.046	0.046	0.000	0.000	0.000	0.000
504	A	539	GLN	0	0.044	0.024	57.355	0.002	0.002	0.000	0.000	0.000	0.000
505	A	540	ALA	0	-0.001	0.002	58.893	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	541	GLU	-1	-0.912	-0.974	56.094	0.026	0.026	0.000	0.000	0.000	0.000
507	A	542	TRP	0	-0.004	0.006	50.184	0.001	0.001	0.000	0.000	0.000	0.000
508	A	543	ASP	-1	-0.812	-0.931	54.804	0.037	0.037	0.000	0.000	0.000	0.000
509	A	544	ARG	1	0.824	0.922	56.923	-0.027	-0.027	0.000	0.000	0.000	0.000
510	A	545	ASN	0	-0.004	-0.008	51.743	-0.004	-0.004	0.000	0.000	0.000	0.000
511	A	546	VAL	0	0.006	-0.004	52.175	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	547	ALA	0	-0.024	-0.003	53.245	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	548	LEU	0	-0.069	-0.026	52.161	-0.003	-0.003	0.000	0.000	0.000	0.000
514	A	549	ILE	0	0.013	0.021	47.399	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	550	GLY	0	0.004	0.025	50.280	0.000	0.000	0.000	0.000	0.000	0.000
516	A	551	GLY	0	-0.023	-0.025	52.084	0.000	0.000	0.000	0.000	0.000	0.000
517	A	552	GLU	-1	-0.925	-0.980	51.265	0.048	0.048	0.000	0.000	0.000	0.000
518	A	553	ASP	-1	-0.906	-0.948	49.400	0.044	0.044	0.000	0.000	0.000	0.000
519	A	554	GLN	0	0.016	-0.001	45.885	0.003	0.003	0.000	0.000	0.000	0.000
520	A	555	LEU	0	0.014	0.009	46.064	0.003	0.003	0.000	0.000	0.000	0.000
521	A	556	ARG	1	0.808	0.909	44.333	-0.049	-0.049	0.000	0.000	0.000	0.000
522	A	557	ASP	-1	-0.917	-0.949	41.712	0.056	0.056	0.000	0.000	0.000	0.000
523	A	558	LEU	0	-0.100	-0.046	41.203	0.001	0.001	0.000	0.000	0.000	0.000
524	A	559	ARG	1	0.952	0.994	33.647	-0.077	-0.077	0.000	0.000	0.000	0.000
525	A	560	VAL	0	0.026	0.004	39.612	-0.002	-0.002	0.000	0.000	0.000	0.000
526	A	561	GLU	-1	-0.927	-0.975	35.142	0.128	0.128	0.000	0.000	0.000	0.000
527	A	562	LYS	1	0.812	0.891	30.791	-0.106	-0.106	0.000	0.000	0.000	0.000
528	A	563	GLN	0	0.019	0.006	36.224	-0.012	-0.012	0.000	0.000	0.000	0.000
529	A	564	PHE	0	-0.042	-0.016	37.433	-0.002	-0.002	0.000	0.000	0.000	0.000
530	A	565	ASP	-1	-0.917	-0.962	34.364	0.043	0.043	0.000	0.000	0.000	0.000
531	A	566	PRO	0	-0.066	-0.016	37.894	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	567	PRO	0	0.057	0.007	37.806	-0.003	-0.003	0.000	0.000	0.000	0.000
533	A	568	LEU	0	-0.018	-0.001	38.064	-0.003	-0.003	0.000	0.000	0.000	0.000
534	A	569	ASP	-1	-0.707	-0.864	34.660	-0.019	-0.019	0.000	0.000	0.000	0.000
535	A	570	GLN	0	-0.023	-0.007	36.887	-0.005	-0.005	0.000	0.000	0.000	0.000
536	A	571	ARG	1	0.932	0.969	39.473	0.013	0.013	0.000	0.000	0.000	0.000
537	A	572	GLN	0	-0.018	-0.015	36.025	-0.005	-0.005	0.000	0.000	0.000	0.000
538	A	573	LEU	0	0.020	0.016	32.322	-0.005	-0.005	0.000	0.000	0.000	0.000
539	A	574	LEU	0	-0.056	-0.029	36.138	-0.007	-0.007	0.000	0.000	0.000	0.000
540	A	575	GLY	0	-0.041	-0.024	39.416	-0.003	-0.003	0.000	0.000	0.000	0.000
541	A	576	ALA	0	0.073	0.043	34.154	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	577	ALA	0	0.003	0.000	36.020	-0.007	-0.007	0.000	0.000	0.000	0.000
543	A	578	ALA	0	-0.021	-0.015	36.919	-0.005	-0.005	0.000	0.000	0.000	0.000
544	A	579	GLU	-1	-0.848	-0.904	36.669	-0.038	-0.038	0.000	0.000	0.000	0.000
545	A	580	PHE	0	0.008	0.003	31.680	-0.004	-0.004	0.000	0.000	0.000	0.000
546	A	581	ALA	0	-0.011	-0.011	35.813	-0.006	-0.006	0.000	0.000	0.000	0.000
547	A	582	HIS	0	-0.056	-0.019	38.723	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	583	ASP	-1	-0.735	-0.858	35.983	-0.068	-0.068	0.000	0.000	0.000	0.000
549	A	584	TYR	0	-0.060	-0.028	34.464	-0.002	-0.002	0.000	0.000	0.000	0.000
550	A	585	LYS	1	0.893	0.960	37.265	0.079	0.079	0.000	0.000	0.000	0.000
551	A	586	GLY	0	0.063	0.032	40.775	-0.002	-0.002	0.000	0.000	0.000	0.000
552	A	587	ASP	-1	-0.960	-0.972	41.739	-0.069	-0.069	0.000	0.000	0.000	0.000
553	A	588	TRP	0	-0.053	-0.026	38.710	0.007	0.007	0.000	0.000	0.000	0.000
554	A	589	GLY	0	0.020	0.017	45.452	0.005	0.005	0.000	0.000	0.000	0.000
555	A	590	VAL	0	-0.070	-0.036	49.189	-0.002	-0.002	0.000	0.000	0.000	0.000
556	A	591	LEU	0	-0.027	-0.024	45.045	0.000	0.000	0.000	0.000	0.000	0.000
557	A	592	ASP	-1	-0.876	-0.931	48.259	-0.022	-0.022	0.000	0.000	0.000	0.000
558	A	593	ASP	-1	-0.890	-0.945	47.246	-0.037	-0.037	0.000	0.000	0.000	0.000
559	A	594	GLY	0	-0.057	-0.016	45.759	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	595	MET	0	-0.041	-0.008	39.686	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	596	THR	0	-0.030	-0.025	45.391	0.004	0.004	0.000	0.000	0.000	0.000
562	A	597	VAL	0	-0.001	0.012	40.893	-0.002	-0.002	0.000	0.000	0.000	0.000
563	A	598	GLY	0	0.037	0.013	43.918	0.003	0.003	0.000	0.000	0.000	0.000
564	A	599	GLY	0	0.007	0.015	41.966	-0.002	-0.002	0.000	0.000	0.000	0.000
565	A	600	VAL	0	-0.006	-0.002	42.829	0.000	0.000	0.000	0.000	0.000	0.000
566	A	601	ILE	0	0.010	0.005	38.448	0.002	0.002	0.000	0.000	0.000	0.000
567	A	602	ASP	-1	-0.815	-0.917	39.679	0.098	0.098	0.000	0.000	0.000	0.000
568	A	603	LEU	0	-0.060	-0.032	38.823	0.008	0.008	0.000	0.000	0.000	0.000
569	A	604	LEU	0	0.014	0.009	39.078	0.009	0.009	0.000	0.000	0.000	0.000
570	A	605	LEU	0	-0.015	0.005	35.158	0.010	0.010	0.000	0.000	0.000	0.000
571	A	606	GLY	0	0.045	0.037	34.344	0.012	0.012	0.000	0.000	0.000	0.000
572	A	607	GLY	0	0.034	0.002	32.022	0.018	0.018	0.000	0.000	0.000	0.000
573	A	608	THR	0	-0.030	0.002	30.605	-0.015	-0.015	0.000	0.000	0.000	0.000
574	A	609	VAL	0	-0.028	-0.004	32.173	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	610	PHE	0	0.006	0.004	28.524	0.000	0.000	0.000	0.000	0.000	0.000
576	A	611	LEU	0	0.034	0.020	33.466	-0.005	-0.005	0.000	0.000	0.000	0.000
577	A	612	ILE	0	0.025	0.008	30.772	0.002	0.002	0.000	0.000	0.000	0.000
578	A	613	ASN	0	-0.010	-0.011	33.000	-0.007	-0.007	0.000	0.000	0.000	0.000
579	A	614	GLU	-1	-0.814	-0.909	34.653	-0.024	-0.024	0.000	0.000	0.000	0.000
580	A	615	GLU	-1	-0.819	-0.919	36.524	-0.047	-0.047	0.000	0.000	0.000	0.000
581	A	616	ASP	-1	-0.797	-0.886	30.968	-0.068	-0.068	0.000	0.000	0.000	0.000
582	A	617	GLU	-1	-0.770	-0.866	31.888	-0.047	-0.047	0.000	0.000	0.000	0.000
583	A	618	ALA	0	0.022	0.012	33.451	-0.009	-0.009	0.000	0.000	0.000	0.000
584	A	619	GLU	-1	-0.914	-0.976	30.515	-0.169	-0.169	0.000	0.000	0.000	0.000
585	A	620	GLU	-1	-0.866	-0.933	27.807	-0.107	-0.107	0.000	0.000	0.000	0.000
586	A	621	TYR	0	-0.014	-0.012	30.333	-0.018	-0.018	0.000	0.000	0.000	0.000
587	A	622	SER	0	0.002	-0.015	32.747	-0.010	-0.010	0.000	0.000	0.000	0.000
588	A	623	GLN	0	-0.040	-0.006	26.294	-0.026	-0.026	0.000	0.000	0.000	0.000
589	A	624	ILE	0	0.009	0.014	27.144	-0.020	-0.020	0.000	0.000	0.000	0.000
590	A	625	HIS	0	-0.030	-0.021	29.331	-0.021	-0.021	0.000	0.000	0.000	0.000
591	A	626	ARG	1	0.946	0.976	31.783	0.142	0.142	0.000	0.000	0.000	0.000
592	A	627	ASP	-1	-0.810	-0.892	26.363	-0.284	-0.284	0.000	0.000	0.000	0.000
593	A	628	GLY	0	0.013	-0.001	28.566	-0.017	-0.017	0.000	0.000	0.000	0.000
594	A	629	SER	0	0.001	-0.009	29.471	-0.002	-0.002	0.000	0.000	0.000	0.000
595	A	630	ALA	0	-0.067	-0.035	30.032	-0.002	-0.002	0.000	0.000	0.000	0.000
596	A	631	ARG	1	0.892	0.945	21.840	0.415	0.415	0.000	0.000	0.000	0.000
597	A	632	TYR	0	0.036	0.010	28.666	-0.008	-0.008	0.000	0.000	0.000	0.000
598	A	633	HIS	0	0.003	0.005	31.324	-0.002	-0.002	0.000	0.000	0.000	0.000
599	A	634	GLN	0	-0.067	-0.033	28.300	-0.018	-0.018	0.000	0.000	0.000	0.000
600	A	635	LEU	0	-0.055	-0.007	26.507	-0.017	-0.017	0.000	0.000	0.000	0.000
601	A	636	PHE	0	-0.003	-0.006	29.729	0.000	0.000	0.000	0.000	0.000	0.000
602	A	637	SER	0	-0.054	-0.024	33.402	0.003	0.003	0.000	0.000	0.000	0.000
603	A	638	ALA	0	-0.024	-0.023	36.252	0.008	0.008	0.000	0.000	0.000	0.000
604	A	639	PRO	0	0.037	0.008	37.377	-0.006	-0.006	0.000	0.000	0.000	0.000
605	A	640	ASP	-1	-0.890	-0.933	36.989	-0.128	-0.128	0.000	0.000	0.000	0.000
606	A	641	ARG	1	0.888	0.963	36.847	0.149	0.149	0.000	0.000	0.000	0.000
607	A	642	VAL	0	0.015	0.021	30.228	-0.005	-0.005	0.000	0.000	0.000	0.000
608	A	643	ALA	0	-0.026	-0.010	30.866	0.007	0.007	0.000	0.000	0.000	0.000
609	A	644	PRO	0	0.033	-0.006	31.083	-0.010	-0.010	0.000	0.000	0.000	0.000
610	A	645	GLY	0	-0.032	-0.005	28.378	-0.016	-0.016	0.000	0.000	0.000	0.000
611	A	646	GLN	0	-0.041	-0.018	25.219	-0.040	-0.040	0.000	0.000	0.000	0.000
612	A	647	GLU	-1	-0.827	-0.921	27.481	-0.276	-0.276	0.000	0.000	0.000	0.000
613	A	648	LYS	1	0.936	0.968	24.055	0.283	0.283	0.000	0.000	0.000	0.000
614	A	649	LEU	0	0.031	0.024	21.418	0.001	0.001	0.000	0.000	0.000	0.000
615	A	650	VAL	0	0.024	0.004	24.219	0.015	0.015	0.000	0.000	0.000	0.000
616	A	651	ALA	0	0.023	0.009	27.222	0.018	0.018	0.000	0.000	0.000	0.000
617	A	652	LEU	0	-0.007	0.006	20.013	0.016	0.016	0.000	0.000	0.000	0.000
618	A	653	PHE	0	0.003	-0.016	21.726	0.016	0.016	0.000	0.000	0.000	0.000
619	A	654	ASP	-1	-0.782	-0.845	25.840	-0.151	-0.151	0.000	0.000	0.000	0.000
620	A	655	GLU	-1	-0.837	-0.897	27.895	-0.131	-0.131	0.000	0.000	0.000	0.000
621	A	656	GLN	0	-0.048	-0.035	22.917	-0.005	-0.005	0.000	0.000	0.000	0.000
622	A	657	VAL	0	-0.040	0.002	21.887	0.019	0.019	0.000	0.000	0.000	0.000
623	A	658	HIS	1	0.838	0.917	24.377	0.064	0.064	0.000	0.000	0.000	0.000
624	A	659	ASP	-1	-0.781	-0.841	26.090	-0.094	-0.094	0.000	0.000	0.000	0.000
625	A	660	SER	0	-0.060	-0.063	25.512	0.006	0.006	0.000	0.000	0.000	0.000
626	A	661	ARG	1	0.880	0.918	28.102	0.053	0.053	0.000	0.000	0.000	0.000
627	A	662	ALA	0	-0.048	0.002	30.680	0.010	0.010	0.000	0.000	0.000	0.000
628	A	675	PRO	0	0.008	-0.019	38.172	0.002	0.002	0.000	0.000	0.000	0.000
629	A	676	PHE	0	-0.012	0.004	33.844	-0.006	-0.006	0.000	0.000	0.000	0.000
630	A	677	THR	0	-0.039	-0.037	34.149	0.006	0.006	0.000	0.000	0.000	0.000
631	A	678	ASP	-1	-0.798	-0.919	29.309	-0.025	-0.025	0.000	0.000	0.000	0.000
632	A	679	TYR	0	-0.098	-0.075	29.190	-0.009	-0.009	0.000	0.000	0.000	0.000
633	A	680	PHE	0	-0.057	-0.024	29.550	-0.020	-0.020	0.000	0.000	0.000	0.000
634	A	681	ARG	1	0.847	0.920	29.138	0.043	0.043	0.000	0.000	0.000	0.000
635	A	682	TYR	0	-0.017	-0.017	23.870	-0.013	-0.013	0.000	0.000	0.000	0.000
636	A	683	ARG	1	0.823	0.913	18.529	-0.004	-0.004	0.000	0.000	0.000	0.000
637	A	684	LEU	0	-0.032	-0.004	23.097	-0.016	-0.016	0.000	0.000	0.000	0.000
638	A	685	VAL	0	-0.035	-0.025	17.599	0.013	0.013	0.000	0.000	0.000	0.000
639	A	686	HIS	0	0.022	0.012	20.482	-0.018	-0.018	0.000	0.000	0.000	0.000
640	A	687	PHE	0	-0.020	-0.042	15.727	0.011	0.011	0.000	0.000	0.000	0.000
641	A	688	ASP	-1	-0.805	-0.899	18.579	0.377	0.377	0.000	0.000	0.000	0.000
642	A	689	ASN	0	-0.022	-0.018	20.054	-0.002	-0.002	0.000	0.000	0.000	0.000
643	A	690	GLU	-1	-0.906	-0.961	21.019	0.031	0.031	0.000	0.000	0.000	0.000
644	A	691	SER	0	0.011	0.006	22.265	0.025	0.025	0.000	0.000	0.000	0.000
645	A	692	ASN	0	-0.004	-0.013	20.985	0.008	0.008	0.000	0.000	0.000	0.000
646	A	693	LYS	1	0.857	0.931	22.939	0.028	0.028	0.000	0.000	0.000	0.000
647	A	694	ARG	1	0.779	0.871	26.651	0.061	0.061	0.000	0.000	0.000	0.000
648	A	695	LEU	0	-0.014	-0.009	27.305	-0.004	-0.004	0.000	0.000	0.000	0.000
649	A	696	SER	0	-0.045	-0.021	31.267	0.003	0.003	0.000	0.000	0.000	0.000
650	A	697	VAL	0	0.012	-0.001	32.809	0.001	0.001	0.000	0.000	0.000	0.000
651	A	698	LEU	0	-0.024	-0.005	35.076	-0.005	-0.005	0.000	0.000	0.000	0.000
652	A	699	ALA	0	0.000	-0.018	36.266	-0.002	-0.002	0.000	0.000	0.000	0.000
653	A	700	THR	0	0.070	0.025	32.959	0.008	0.008	0.000	0.000	0.000	0.000
654	A	701	ALA	0	0.008	0.014	34.844	-0.007	-0.007	0.000	0.000	0.000	0.000
655	A	702	GLY	0	0.037	0.018	36.535	-0.003	-0.003	0.000	0.000	0.000	0.000
656	A	703	ARG	1	0.853	0.938	39.136	-0.118	-0.118	0.000	0.000	0.000	0.000
657	A	704	VAL	0	0.062	0.018	39.593	0.002	0.002	0.000	0.000	0.000	0.000
658	A	705	VAL	0	-0.002	-0.009	38.434	-0.001	-0.001	0.000	0.000	0.000	0.000
659	A	706	GLY	0	0.005	-0.006	41.540	-0.006	-0.006	0.000	0.000	0.000	0.000
660	A	707	VAL	0	0.001	0.005	44.789	-0.005	-0.005	0.000	0.000	0.000	0.000
661	A	708	GLY	0	-0.036	-0.019	46.618	0.005	0.005	0.000	0.000	0.000	0.000
662	A	709	VAL	0	-0.060	-0.042	48.182	-0.001	-0.001	0.000	0.000	0.000	0.000
663	A	710	MET	0	-0.020	0.004	42.308	0.001	0.001	0.000	0.000	0.000	0.000
664	A	711	LEU	0	-0.033	-0.033	45.551	-0.003	-0.003	0.000	0.000	0.000	0.000
665	A	712	ALA	0	0.055	0.038	44.244	0.003	0.003	0.000	0.000	0.000	0.000
666	A	713	SER	0	0.028	0.009	43.256	0.002	0.002	0.000	0.000	0.000	0.000
667	A	714	VAL	0	-0.015	-0.004	43.897	-0.004	-0.004	0.000	0.000	0.000	0.000
668	A	715	GLY	0	-0.018	0.011	44.401	0.000	0.000	0.000	0.000	0.000	0.000
669	A	716	LEU	0	-0.007	-0.006	41.579	-0.001	-0.001	0.000	0.000	0.000	0.000
670	A	717	SER	0	-0.038	-0.017	45.566	-0.004	-0.004	0.000	0.000	0.000	0.000
671	A	718	VAL	0	0.041	0.009	41.324	0.002	0.002	0.000	0.000	0.000	0.000
672	A	719	LYS	1	0.886	0.935	44.585	-0.007	-0.007	0.000	0.000	0.000	0.000
673	A	720	ARG	1	0.852	0.929	36.482	0.021	0.021	0.000	0.000	0.000	0.000
674	A	721	ARG	1	0.873	0.928	40.454	0.022	0.022	0.000	0.000	0.000	0.000
675	A	722	ASP	-1	-0.774	-0.909	41.429	-0.039	-0.039	0.000	0.000	0.000	0.000
676	A	723	PRO	0	0.010	-0.003	37.662	-0.004	-0.004	0.000	0.000	0.000	0.000
677	A	724	ARG	1	0.883	0.942	39.665	0.036	0.036	0.000	0.000	0.000	0.000
678	A	725	MET	0	-0.024	-0.007	41.292	-0.007	-0.007	0.000	0.000	0.000	0.000
679	A	726	LEU	0	-0.082	-0.030	39.169	-0.002	-0.002	0.000	0.000	0.000	0.000
680	A	727	LEU	0	-0.056	-0.011	37.283	-0.007	-0.007	0.000	0.000	0.000	0.000
681	A	728	GLY	0	-0.056	-0.017	39.942	-0.009	-0.009	0.000	0.000	0.000	0.000
682	A	744	GLY	0	0.009	-0.005	43.194	-0.001	-0.001	0.000	0.000	0.000	0.000
683	A	745	LEU	0	-0.026	-0.014	39.101	-0.004	-0.004	0.000	0.000	0.000	0.000
684	A	746	PRO	0	0.032	0.018	39.751	0.000	0.000	0.000	0.000	0.000	0.000
685	A	747	GLU	-1	-0.930	-0.971	42.955	0.020	0.020	0.000	0.000	0.000	0.000
686	A	748	ILE	0	-0.032	-0.004	41.504	-0.001	-0.001	0.000	0.000	0.000	0.000
687	A	749	SER	0	-0.032	0.000	45.940	0.001	0.001	0.000	0.000	0.000	0.000
688	A	750	ALA	0	0.089	0.020	47.061	0.001	0.001	0.000	0.000	0.000	0.000
689	A	751	PHE	0	-0.048	-0.017	48.664	-0.002	-0.002	0.000	0.000	0.000	0.000
690	A	752	ASP	-1	-0.752	-0.905	49.236	0.058	0.058	0.000	0.000	0.000	0.000
691	A	753	PRO	0	-0.024	-0.019	47.394	-0.004	-0.004	0.000	0.000	0.000	0.000
692	A	754	LEU	0	-0.044	-0.007	50.344	-0.003	-0.003	0.000	0.000	0.000	0.000
693	A	755	THR	0	-0.017	-0.002	53.038	-0.003	-0.003	0.000	0.000	0.000	0.000
694	A	756	GLY	0	-0.001	0.001	53.955	-0.003	-0.003	0.000	0.000	0.000	0.000
695	A	757	ILE	0	-0.075	-0.028	54.932	-0.002	-0.002	0.000	0.000	0.000	0.000
696	A	758	ALA	0	0.002	-0.001	53.603	0.002	0.002	0.000	0.000	0.000	0.000
697	A	759	LEU	0	-0.012	-0.011	48.876	0.002	0.002	0.000	0.000	0.000	0.000
698	A	760	PRO	0	-0.018	-0.001	51.729	-0.003	-0.003	0.000	0.000	0.000	0.000
699	A	761	MET	0	0.023	0.020	46.234	0.004	0.004	0.000	0.000	0.000	0.000
700	A	762	VAL	0	-0.047	-0.022	48.288	-0.002	-0.002	0.000	0.000	0.000	0.000
701	A	763	GLY	0	0.052	0.007	47.622	0.000	0.000	0.000	0.000	0.000	0.000
702	A	764	GLY	0	-0.007	0.003	48.244	0.002	0.002	0.000	0.000	0.000	0.000
703	A	765	ALA	0	0.057	0.024	46.055	0.001	0.001	0.000	0.000	0.000	0.000
704	A	766	ALA	0	0.010	0.004	43.643	0.001	0.001	0.000	0.000	0.000	0.000
705	A	767	LEU	0	0.021	0.009	42.186	0.004	0.004	0.000	0.000	0.000	0.000
706	A	768	ASP	-1	-0.864	-0.936	41.792	0.028	0.028	0.000	0.000	0.000	0.000
707	A	769	ASN	0	-0.051	-0.035	38.193	-0.007	-0.007	0.000	0.000	0.000	0.000
708	A	770	LEU	0	-0.057	-0.018	37.779	0.002	0.002	0.000	0.000	0.000	0.000
709	A	771	ARG	1	0.948	0.987	36.856	-0.029	-0.029	0.000	0.000	0.000	0.000
710	A	772	ALA	0	-0.008	0.026	36.305	-0.007	-0.007	0.000	0.000	0.000	0.000
711	A	773	PHE	0	0.016	-0.002	33.587	0.005	0.005	0.000	0.000	0.000	0.000
712	A	774	THR	0	-0.046	-0.012	30.742	-0.005	-0.005	0.000	0.000	0.000	0.000
713	A	775	ARG	1	0.939	0.960	25.055	0.066	0.066	0.000	0.000	0.000	0.000
714	A	776	GLU	-1	-0.890	-0.936	25.719	0.055	0.055	0.000	0.000	0.000	0.000
715	A	777	PRO	0	-0.028	-0.006	25.975	0.007	0.007	0.000	0.000	0.000	0.000
716	A	778	GLY	0	0.052	0.015	26.313	0.007	0.007	0.000	0.000	0.000	0.000
717	A	779	ASP	-1	-0.805	-0.893	27.312	0.160	0.160	0.000	0.000	0.000	0.000
718	A	780	LYS	1	0.838	0.919	29.577	-0.066	-0.066	0.000	0.000	0.000	0.000
719	A	781	VAL	0	-0.003	0.001	29.906	-0.007	-0.007	0.000	0.000	0.000	0.000
720	A	782	GLU	-1	-0.889	-0.937	30.004	0.179	0.179	0.000	0.000	0.000	0.000
721	A	783	GLN	0	0.021	-0.002	31.970	-0.009	-0.009	0.000	0.000	0.000	0.000
722	A	784	ILE	0	-0.085	-0.056	35.021	-0.007	-0.007	0.000	0.000	0.000	0.000
723	A	785	GLY	0	0.000	0.004	35.135	-0.006	-0.006	0.000	0.000	0.000	0.000
724	A	786	GLN	0	-0.013	0.011	35.122	0.006	0.006	0.000	0.000	0.000	0.000
725	A	787	LEU	0	-0.094	-0.040	37.752	-0.008	-0.008	0.000	0.000	0.000	0.000
726	A	788	PRO	0	-0.028	-0.025	40.956	0.004	0.004	0.000	0.000	0.000	0.000
727	A	789	PRO	0	-0.007	0.006	42.871	-0.004	-0.004	0.000	0.000	0.000	0.000
728	A	790	PRO	0	-0.009	0.012	44.128	-0.003	-0.003	0.000	0.000	0.000	0.000
729	A	791	PRO	0	0.003	-0.010	47.249	0.004	0.004	0.000	0.000	0.000	0.000
730	A	792	PRO	0	0.059	0.024	49.273	-0.001	-0.001	0.000	0.000	0.000	0.000
731	A	793	LEU	0	0.047	0.030	50.292	-0.004	-0.004	0.000	0.000	0.000	0.000
732	A	794	ALA	0	-0.015	-0.017	52.507	-0.004	-0.004	0.000	0.000	0.000	0.000
733	A	795	VAL	0	-0.033	-0.010	53.529	-0.002	-0.002	0.000	0.000	0.000	0.000
734	A	796	ALA	0	0.019	0.006	53.184	-0.003	-0.003	0.000	0.000	0.000	0.000
735	A	797	ALA	0	0.010	-0.002	55.254	-0.004	-0.004	0.000	0.000	0.000	0.000
736	A	798	VAL	0	-0.033	-0.010	57.891	-0.003	-0.003	0.000	0.000	0.000	0.000
737	A	799	GLN	0	-0.032	-0.017	57.872	0.000	0.000	0.000	0.000	0.000	0.000
738	A	800	SER	0	-0.015	-0.004	58.777	-0.003	-0.003	0.000	0.000	0.000	0.000
739	A	801	PRO	0	0.042	0.013	60.694	0.002	0.002	0.000	0.000	0.000	0.000
740	A	802	ALA	0	0.024	0.018	59.343	0.001	0.001	0.000	0.000	0.000	0.000
741	A	803	LEU	0	0.042	0.013	54.485	0.001	0.001	0.000	0.000	0.000	0.000
742	A	804	GLN	0	-0.009	0.005	57.241	0.002	0.002	0.000	0.000	0.000	0.000
743	A	805	GLN	0	0.004	0.004	59.513	0.001	0.001	0.000	0.000	0.000	0.000
744	A	806	VAL	0	-0.021	0.001	53.121	0.001	0.001	0.000	0.000	0.000	0.000
745	A	807	LEU	0	-0.011	-0.017	54.980	0.003	0.003	0.000	0.000	0.000	0.000
746	A	808	LEU	0	0.015	0.019	56.100	0.002	0.002	0.000	0.000	0.000	0.000
747	A	809	ALA	0	-0.008	-0.009	55.479	0.002	0.002	0.000	0.000	0.000	0.000
748	A	810	GLN	0	-0.011	-0.031	49.671	0.006	0.006	0.000	0.000	0.000	0.000
749	A	811	GLN	0	-0.045	-0.028	52.739	0.001	0.001	0.000	0.000	0.000	0.000
750	A	812	THR	0	-0.077	-0.019	55.089	0.001	0.001	0.000	0.000	0.000	0.000
751	A	813	VAL	0	-0.035	0.003	49.833	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)