FMO DATABASE

FMODB ID: K9YZ3

Calculation Name: 5AFF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AFF

Chain ID: A

ChEMBL ID:

UniProt ID: G0SHQ2

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

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	568
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10906664.422203
FMO2-HF: Nuclear repulsion	10687897.623245
FMO2-HF: Total energy	-218766.798958
FMO2-MP2: Total energy	-219412.31027

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:26:PRO)

Summations of interaction energy for fragment #1(A:26:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.143	2.866	4.387	-2.539	-4.573	-0.005

Interaction energy analysis for fragmet #1(A:26:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : -0.012

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	28	LEU	0	0.022	0.000	2.131	-1.321	-0.488	3.461	-1.593	-2.702	-0.001
4	A	29	ALA	0	-0.030	-0.026	2.199	-0.505	0.675	0.920	-0.762	-1.338	-0.004
5	A	30	LYS	1	1.006	1.014	3.641	0.287	0.997	0.006	-0.184	-0.533	0.000
6	A	31	LEU	0	0.059	0.031	5.860	0.409	0.409	0.000	0.000	0.000	0.000
7	A	32	ARG	1	0.879	0.954	5.770	1.492	1.492	0.000	0.000	0.000	0.000
8	A	33	GLU	-1	-0.925	-0.954	6.769	-0.145	-0.145	0.000	0.000	0.000	0.000
9	A	34	ASP	-1	-0.890	-0.947	9.305	-0.299	-0.299	0.000	0.000	0.000	0.000
10	A	35	LYS	1	0.894	0.953	11.629	0.425	0.425	0.000	0.000	0.000	0.000
11	A	36	ILE	0	0.007	-0.003	10.727	0.057	0.057	0.000	0.000	0.000	0.000
12	A	37	LEU	0	-0.021	-0.013	11.161	0.070	0.070	0.000	0.000	0.000	0.000
13	A	38	PRO	0	-0.029	-0.013	14.339	0.041	0.041	0.000	0.000	0.000	0.000
14	A	39	VAL	0	0.138	0.073	17.100	0.021	0.021	0.000	0.000	0.000	0.000
15	A	40	LEU	0	0.008	0.007	15.125	0.022	0.022	0.000	0.000	0.000	0.000
16	A	41	LYS	1	0.861	0.936	15.148	0.129	0.129	0.000	0.000	0.000	0.000
17	A	42	ASP	-1	-0.843	-0.926	20.380	-0.100	-0.100	0.000	0.000	0.000	0.000
18	A	43	LEU	0	-0.067	-0.035	21.525	0.010	0.010	0.000	0.000	0.000	0.000
19	A	44	LYS	1	0.901	0.934	17.278	0.087	0.087	0.000	0.000	0.000	0.000
20	A	45	SER	0	0.026	0.035	23.663	0.009	0.009	0.000	0.000	0.000	0.000
21	A	46	PRO	0	-0.042	0.004	26.302	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.928	-0.964	29.017	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	48	ALA	0	0.025	-0.015	29.884	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	49	LYS	1	1.021	1.003	31.314	0.049	0.049	0.000	0.000	0.000	0.000
25	A	50	SER	0	0.015	0.045	27.750	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	51	ARG	1	0.954	0.986	26.416	0.049	0.049	0.000	0.000	0.000	0.000
27	A	52	THR	0	-0.100	-0.044	27.720	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	53	THR	0	0.018	-0.026	28.982	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	54	ALA	0	-0.017	0.011	24.223	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	55	ALA	0	0.031	-0.065	24.313	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	56	GLY	0	0.015	0.019	25.305	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	57	ALA	0	0.004	0.003	23.632	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	58	ILE	0	-0.038	0.015	20.031	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	59	ALA	0	0.061	0.016	20.960	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	60	ASN	0	-0.026	-0.037	21.973	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	61	ILE	0	-0.118	-0.045	17.394	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	62	VAL	0	-0.045	0.022	17.279	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	63	GLN	0	-0.008	0.003	17.936	0.005	0.005	0.000	0.000	0.000	0.000
39	A	64	ASP	-1	-0.790	-0.877	14.570	-0.349	-0.349	0.000	0.000	0.000	0.000
40	A	65	ALA	0	0.067	0.023	14.444	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	66	LYS	1	0.904	0.921	8.121	0.443	0.443	0.000	0.000	0.000	0.000
42	A	67	CYS	0	-0.081	-0.065	9.700	-0.107	-0.107	0.000	0.000	0.000	0.000
43	A	68	ARG	1	1.065	1.058	11.279	0.222	0.222	0.000	0.000	0.000	0.000
44	A	69	LYS	1	0.839	0.912	9.250	0.280	0.280	0.000	0.000	0.000	0.000
45	A	70	LEU	0	-0.084	-0.037	5.977	-0.058	-0.058	0.000	0.000	0.000	0.000
46	A	71	LEU	0	0.096	0.053	9.756	0.076	0.076	0.000	0.000	0.000	0.000
47	A	72	LEU	0	0.002	-0.003	13.324	0.042	0.042	0.000	0.000	0.000	0.000
48	A	73	ARG	1	0.914	0.964	8.386	0.231	0.231	0.000	0.000	0.000	0.000
49	A	74	GLU	-1	-0.970	-0.990	10.757	-0.104	-0.104	0.000	0.000	0.000	0.000
50	A	75	GLN	0	-0.106	-0.052	13.736	0.033	0.033	0.000	0.000	0.000	0.000
51	A	76	VAL	0	0.020	0.012	16.819	0.015	0.015	0.000	0.000	0.000	0.000
52	A	77	VAL	0	0.046	0.009	18.335	0.011	0.011	0.000	0.000	0.000	0.000
53	A	78	HIS	0	0.034	0.037	20.551	0.006	0.006	0.000	0.000	0.000	0.000
54	A	79	ILE	0	0.001	0.021	18.983	0.006	0.006	0.000	0.000	0.000	0.000
55	A	80	VAL	0	0.008	-0.006	22.172	0.005	0.005	0.000	0.000	0.000	0.000
56	A	81	LEU	0	-0.007	-0.016	24.806	0.005	0.005	0.000	0.000	0.000	0.000
57	A	82	THR	0	-0.103	-0.057	25.542	0.007	0.007	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-0.915	-0.952	26.669	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	84	THR	0	-0.041	-0.033	26.339	0.001	0.001	0.000	0.000	0.000	0.000
60	A	85	LEU	0	0.002	0.005	28.506	0.001	0.001	0.000	0.000	0.000	0.000
61	A	86	THR	0	0.003	-0.003	31.367	0.002	0.002	0.000	0.000	0.000	0.000
62	A	87	ASP	-1	-0.869	-0.906	32.381	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	88	ASN	0	0.005	-0.014	34.319	0.000	0.000	0.000	0.000	0.000	0.000
64	A	89	ASN	0	-0.090	-0.033	34.881	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	90	ILE	0	0.014	-0.019	35.018	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	91	ASP	-1	-0.839	-0.926	33.507	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	92	SER	0	-0.066	-0.045	30.714	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	93	ARG	1	0.932	0.982	30.204	0.037	0.037	0.000	0.000	0.000	0.000
69	A	94	ALA	0	0.023	0.010	30.998	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	95	ALA	0	0.036	0.030	27.746	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	96	GLY	0	-0.022	-0.022	26.480	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	97	TRP	0	0.023	-0.011	26.622	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	98	GLU	-1	-0.937	-0.955	26.320	-0.103	-0.103	0.000	0.000	0.000	0.000
74	A	99	ILE	0	-0.048	-0.027	21.710	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	100	LEU	0	-0.036	-0.020	22.894	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	101	LYS	1	0.990	1.005	24.020	0.090	0.090	0.000	0.000	0.000	0.000
77	A	102	VAL	0	0.026	0.015	20.983	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	103	LEU	0	-0.046	-0.031	17.423	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	104	ALA	0	-0.021	-0.028	20.566	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	105	GLN	0	-0.057	-0.010	22.986	0.000	0.000	0.000	0.000	0.000	0.000
81	A	106	GLU	-1	-0.945	-0.972	18.945	-0.179	-0.179	0.000	0.000	0.000	0.000
82	A	107	GLU	-1	-0.955	-0.962	15.435	-0.212	-0.212	0.000	0.000	0.000	0.000
83	A	108	GLU	-1	-0.840	-0.923	18.990	-0.118	-0.118	0.000	0.000	0.000	0.000
84	A	109	ALA	0	0.057	0.017	20.701	0.005	0.005	0.000	0.000	0.000	0.000
85	A	110	ASP	-1	-0.909	-0.953	18.940	-0.100	-0.100	0.000	0.000	0.000	0.000
86	A	111	PHE	0	0.017	0.012	19.531	0.007	0.007	0.000	0.000	0.000	0.000
87	A	112	CYS	0	0.006	0.010	21.358	0.006	0.006	0.000	0.000	0.000	0.000
88	A	113	VAL	0	0.007	0.004	24.758	0.008	0.008	0.000	0.000	0.000	0.000
89	A	114	HIS	0	-0.060	-0.026	21.650	0.009	0.009	0.000	0.000	0.000	0.000
90	A	115	LEU	0	0.008	-0.002	23.392	0.007	0.007	0.000	0.000	0.000	0.000
91	A	116	TYR	0	0.018	0.002	25.746	0.004	0.004	0.000	0.000	0.000	0.000
92	A	117	ARG	1	0.906	0.959	26.126	0.032	0.032	0.000	0.000	0.000	0.000
93	A	118	LEU	0	-0.087	-0.030	24.374	0.005	0.005	0.000	0.000	0.000	0.000
94	A	119	ASP	-1	-0.859	-0.918	28.265	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	120	VAL	0	0.000	-0.010	28.216	0.000	0.000	0.000	0.000	0.000	0.000
96	A	121	LEU	0	0.068	0.030	30.308	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	122	THR	0	-0.049	-0.013	33.578	0.001	0.001	0.000	0.000	0.000	0.000
98	A	123	ALA	0	-0.028	-0.019	31.604	0.000	0.000	0.000	0.000	0.000	0.000
99	A	124	ILE	0	0.017	-0.002	31.110	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	125	GLU	-1	-0.881	-0.932	34.581	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	126	HIS	0	-0.050	-0.033	36.249	0.001	0.001	0.000	0.000	0.000	0.000
102	A	127	ALA	0	-0.003	0.007	35.090	0.001	0.001	0.000	0.000	0.000	0.000
103	A	128	ALA	0	0.051	0.012	37.213	0.000	0.000	0.000	0.000	0.000	0.000
104	A	129	LYS	1	0.950	0.977	39.526	0.025	0.025	0.000	0.000	0.000	0.000
105	A	130	ALA	0	-0.003	-0.013	39.954	0.001	0.001	0.000	0.000	0.000	0.000
106	A	131	VAL	0	0.021	0.018	38.839	0.000	0.000	0.000	0.000	0.000	0.000
107	A	132	LEU	0	0.013	0.008	41.849	0.001	0.001	0.000	0.000	0.000	0.000
108	A	133	GLU	-1	-0.953	-0.947	44.550	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	134	THR	0	-0.017	-0.016	44.140	0.000	0.000	0.000	0.000	0.000	0.000
110	A	135	LEU	0	-0.075	-0.047	43.874	0.001	0.001	0.000	0.000	0.000	0.000
111	A	136	THR	0	-0.094	-0.061	47.392	0.001	0.001	0.000	0.000	0.000	0.000
112	A	137	THR	0	0.002	0.039	49.390	0.002	0.002	0.000	0.000	0.000	0.000
113	A	138	SER	0	-0.016	-0.054	51.354	0.000	0.000	0.000	0.000	0.000	0.000
114	A	139	GLU	-1	-0.966	-0.981	53.423	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	140	PRO	0	-0.065	-0.007	49.580	0.000	0.000	0.000	0.000	0.000	0.000
116	A	141	PRO	0	-0.041	-0.004	51.665	0.000	0.000	0.000	0.000	0.000	0.000
117	A	142	PHE	0	0.110	0.026	44.196	0.000	0.000	0.000	0.000	0.000	0.000
118	A	143	SER	0	0.039	0.009	49.008	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	144	LYS	1	0.855	0.931	51.130	0.023	0.023	0.000	0.000	0.000	0.000
120	A	145	LEU	0	0.032	0.049	45.674	0.000	0.000	0.000	0.000	0.000	0.000
121	A	146	LEU	0	0.004	-0.006	45.715	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	147	LYS	1	0.970	0.968	45.228	0.036	0.036	0.000	0.000	0.000	0.000
123	A	148	ALA	0	-0.002	-0.024	40.386	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	149	GLN	0	0.013	0.023	40.656	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	150	GLN	0	0.062	0.034	41.466	0.000	0.000	0.000	0.000	0.000	0.000
126	A	151	ARG	1	0.924	0.954	39.215	0.049	0.049	0.000	0.000	0.000	0.000
127	A	152	LEU	0	0.064	0.053	35.665	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	153	VAL	0	-0.013	0.009	37.053	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	154	TRP	0	-0.002	0.016	38.233	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	155	ASP	-1	-0.862	-0.924	33.727	-0.066	-0.066	0.000	0.000	0.000	0.000
131	A	156	ILE	0	-0.050	-0.028	33.740	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	157	THR	0	-0.047	-0.074	34.313	0.000	0.000	0.000	0.000	0.000	0.000
133	A	158	GLY	0	0.071	0.044	34.324	0.000	0.000	0.000	0.000	0.000	0.000
134	A	159	SER	0	-0.013	-0.013	29.742	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	160	LEU	0	-0.058	-0.015	31.162	0.000	0.000	0.000	0.000	0.000	0.000
136	A	161	LEU	0	0.002	0.003	33.308	0.001	0.001	0.000	0.000	0.000	0.000
137	A	162	VAL	0	0.052	0.028	28.817	0.000	0.000	0.000	0.000	0.000	0.000
138	A	163	LEU	0	-0.029	-0.021	26.683	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	164	ILE	0	-0.020	-0.013	30.025	0.001	0.001	0.000	0.000	0.000	0.000
140	A	165	GLY	0	0.052	0.035	32.709	0.003	0.003	0.000	0.000	0.000	0.000
141	A	166	LEU	0	0.008	-0.012	26.223	0.001	0.001	0.000	0.000	0.000	0.000
142	A	167	LEU	0	-0.067	-0.053	28.591	0.001	0.001	0.000	0.000	0.000	0.000
143	A	168	ALA	0	-0.002	-0.002	30.106	0.003	0.003	0.000	0.000	0.000	0.000
144	A	169	LEU	0	0.038	0.022	30.697	0.002	0.002	0.000	0.000	0.000	0.000
145	A	170	ALA	0	-0.083	-0.016	27.507	0.001	0.001	0.000	0.000	0.000	0.000
146	A	171	ARG	1	0.896	0.928	26.480	0.043	0.043	0.000	0.000	0.000	0.000
147	A	172	ASP	-1	-0.757	-0.870	31.472	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	173	GLU	-1	-0.969	-1.001	32.136	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	174	ILE	0	-0.053	-0.025	29.322	0.001	0.001	0.000	0.000	0.000	0.000
150	A	175	HIS	0	0.073	0.045	33.834	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	176	GLU	-1	-0.957	-0.976	36.241	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	177	ALA	0	-0.056	-0.027	35.483	0.001	0.001	0.000	0.000	0.000	0.000
153	A	178	VAL	0	0.009	-0.013	34.695	0.000	0.000	0.000	0.000	0.000	0.000
154	A	179	ALA	0	-0.033	0.004	37.578	0.000	0.000	0.000	0.000	0.000	0.000
155	A	180	THR	0	-0.060	-0.028	40.424	0.003	0.003	0.000	0.000	0.000	0.000
156	A	181	LYS	1	0.855	0.926	37.489	0.028	0.028	0.000	0.000	0.000	0.000
157	A	182	GLN	0	0.074	0.029	41.306	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	183	THR	0	-0.062	-0.040	41.807	0.000	0.000	0.000	0.000	0.000	0.000
159	A	184	ILE	0	0.022	0.018	37.065	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	185	LEU	0	0.042	0.031	40.982	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	186	ARG	1	0.951	0.980	43.612	0.024	0.024	0.000	0.000	0.000	0.000
162	A	187	LEU	0	-0.041	-0.013	39.700	0.000	0.000	0.000	0.000	0.000	0.000
163	A	188	LEU	0	0.045	0.009	39.404	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	189	PHE	0	0.053	0.018	43.080	0.000	0.000	0.000	0.000	0.000	0.000
165	A	190	ARG	1	0.927	0.972	45.873	0.027	0.027	0.000	0.000	0.000	0.000
166	A	191	LEU	0	-0.065	-0.031	41.340	0.000	0.000	0.000	0.000	0.000	0.000
167	A	192	ILE	0	0.014	0.013	43.665	0.000	0.000	0.000	0.000	0.000	0.000
168	A	193	SER	0	-0.031	-0.021	46.700	0.000	0.000	0.000	0.000	0.000	0.000
169	A	194	ALA	0	-0.038	-0.015	49.009	0.001	0.001	0.000	0.000	0.000	0.000
170	A	195	ASP	-1	-0.869	-0.915	47.763	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	196	ILE	0	-0.039	-0.022	46.961	0.000	0.000	0.000	0.000	0.000	0.000
172	A	197	ALA	0	-0.040	-0.023	42.828	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	198	PRO	0	-0.034	-0.012	40.821	0.001	0.001	0.000	0.000	0.000	0.000
174	A	199	GLN	0	0.077	0.022	42.145	0.000	0.000	0.000	0.000	0.000	0.000
175	A	200	ASP	-1	-0.853	-0.924	37.231	-0.057	-0.057	0.000	0.000	0.000	0.000
176	A	201	ILE	0	-0.015	-0.007	37.100	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	202	TYR	0	-0.041	-0.025	39.423	0.000	0.000	0.000	0.000	0.000	0.000
178	A	203	GLU	-1	-0.932	-0.984	40.116	-0.047	-0.047	0.000	0.000	0.000	0.000
179	A	204	GLU	-1	-0.932	-0.953	34.365	-0.062	-0.062	0.000	0.000	0.000	0.000
180	A	205	ALA	0	-0.026	-0.021	37.964	0.001	0.001	0.000	0.000	0.000	0.000
181	A	206	ILE	0	0.003	-0.005	40.232	0.001	0.001	0.000	0.000	0.000	0.000
182	A	207	SER	0	-0.005	0.016	36.162	0.002	0.002	0.000	0.000	0.000	0.000
183	A	208	CYS	0	-0.007	-0.007	35.555	0.002	0.002	0.000	0.000	0.000	0.000
184	A	209	LEU	0	-0.023	-0.016	38.034	0.001	0.001	0.000	0.000	0.000	0.000
185	A	210	THR	0	0.007	-0.004	40.181	0.002	0.002	0.000	0.000	0.000	0.000
186	A	211	THR	0	0.012	0.007	35.185	0.000	0.000	0.000	0.000	0.000	0.000
187	A	212	LEU	0	-0.004	-0.018	37.357	0.002	0.002	0.000	0.000	0.000	0.000
188	A	213	SER	0	-0.077	-0.071	39.998	0.002	0.002	0.000	0.000	0.000	0.000
189	A	214	GLU	-1	-0.949	-0.967	39.707	-0.035	-0.035	0.000	0.000	0.000	0.000
190	A	215	ASP	-1	-0.877	-0.918	41.715	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	216	ASN	0	-0.045	-0.022	42.294	0.002	0.002	0.000	0.000	0.000	0.000
192	A	217	LEU	0	0.016	0.021	44.359	0.000	0.000	0.000	0.000	0.000	0.000
193	A	218	LYS	1	0.920	0.947	44.623	0.019	0.019	0.000	0.000	0.000	0.000
194	A	219	VAL	0	-0.001	0.017	42.479	0.000	0.000	0.000	0.000	0.000	0.000
195	A	220	GLY	0	0.091	0.025	45.889	0.000	0.000	0.000	0.000	0.000	0.000
196	A	221	GLN	0	-0.010	-0.024	48.747	0.001	0.001	0.000	0.000	0.000	0.000
197	A	222	ALA	0	-0.056	-0.007	47.288	0.000	0.000	0.000	0.000	0.000	0.000
198	A	223	ILE	0	-0.018	-0.017	46.080	0.000	0.000	0.000	0.000	0.000	0.000
199	A	224	THR	0	-0.011	-0.034	49.923	0.000	0.000	0.000	0.000	0.000	0.000
200	A	225	ASP	-1	-0.981	-0.972	53.099	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	226	ASP	-1	-0.803	-0.885	51.188	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	227	GLN	0	-0.008	-0.022	53.323	0.000	0.000	0.000	0.000	0.000	0.000
203	A	228	GLU	-1	-1.020	-0.990	51.774	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	229	THR	0	-0.164	-0.100	50.752	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	230	HIS	0	0.022	0.014	53.589	0.000	0.000	0.000	0.000	0.000	0.000
206	A	231	VAL	0	-0.015	-0.012	48.086	0.000	0.000	0.000	0.000	0.000	0.000
207	A	232	TYR	0	0.089	0.041	51.532	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	233	ASP	-1	-0.897	-0.954	53.163	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	234	VAL	0	-0.067	-0.019	51.590	0.000	0.000	0.000	0.000	0.000	0.000
210	A	235	LEU	0	0.023	0.015	48.037	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	236	LEU	0	0.035	0.030	51.776	0.000	0.000	0.000	0.000	0.000	0.000
212	A	237	LYS	1	0.971	0.978	54.947	0.023	0.023	0.000	0.000	0.000	0.000
213	A	238	LEU	0	-0.048	-0.025	49.158	0.000	0.000	0.000	0.000	0.000	0.000
214	A	239	ALA	0	0.012	-0.014	51.322	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	240	THR	0	-0.040	0.001	52.889	0.001	0.001	0.000	0.000	0.000	0.000
216	A	241	GLY	0	-0.053	-0.024	56.246	0.001	0.001	0.000	0.000	0.000	0.000
217	A	242	THR	0	-0.012	-0.028	56.098	0.000	0.000	0.000	0.000	0.000	0.000
218	A	243	ASP	-1	-0.864	-0.923	50.624	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	244	PRO	0	-0.002	-0.014	49.041	0.000	0.000	0.000	0.000	0.000	0.000
220	A	245	ARG	1	0.821	0.906	46.318	0.034	0.034	0.000	0.000	0.000	0.000
221	A	246	ALA	0	0.008	0.027	47.979	0.000	0.000	0.000	0.000	0.000	0.000
222	A	247	VAL	0	0.037	0.013	46.711	0.001	0.001	0.000	0.000	0.000	0.000
223	A	248	MET	0	0.009	-0.002	41.999	0.000	0.000	0.000	0.000	0.000	0.000
224	A	249	ALA	0	0.009	0.019	45.625	0.000	0.000	0.000	0.000	0.000	0.000
225	A	250	CYS	0	-0.051	-0.025	48.322	0.001	0.001	0.000	0.000	0.000	0.000
226	A	251	GLY	0	0.020	0.027	45.052	0.001	0.001	0.000	0.000	0.000	0.000
227	A	252	VAL	0	0.006	0.006	44.082	0.000	0.000	0.000	0.000	0.000	0.000
228	A	253	LEU	0	-0.011	-0.014	46.078	0.001	0.001	0.000	0.000	0.000	0.000
229	A	254	HIS	1	0.873	0.946	46.818	0.027	0.027	0.000	0.000	0.000	0.000
230	A	255	ASN	0	0.040	0.033	42.456	0.002	0.002	0.000	0.000	0.000	0.000
231	A	256	VAL	0	-0.027	0.041	46.700	0.001	0.001	0.000	0.000	0.000	0.000
232	A	257	PHE	0	0.000	-0.009	49.196	0.001	0.001	0.000	0.000	0.000	0.000
233	A	258	THR	0	0.052	0.025	48.504	0.001	0.001	0.000	0.000	0.000	0.000
234	A	259	SER	0	-0.034	-0.053	46.818	0.001	0.001	0.000	0.000	0.000	0.000
235	A	260	LEU	0	-0.119	-0.049	48.856	0.001	0.001	0.000	0.000	0.000	0.000
236	A	261	GLN	0	-0.030	-0.008	52.173	0.002	0.002	0.000	0.000	0.000	0.000
237	A	262	TRP	0	-0.060	-0.017	54.223	0.000	0.000	0.000	0.000	0.000	0.000
238	A	263	MET	0	0.018	-0.001	52.321	0.000	0.000	0.000	0.000	0.000	0.000
239	A	264	ASP	-1	-0.732	-0.832	57.579	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	265	HIS	0	0.037	0.015	57.379	0.001	0.001	0.000	0.000	0.000	0.000
241	A	266	SER	0	-0.126	-0.111	59.344	0.001	0.001	0.000	0.000	0.000	0.000
242	A	267	PRO	0	-0.004	0.059	59.871	0.000	0.000	0.000	0.000	0.000	0.000
243	A	268	GLY	0	0.071	0.037	58.498	0.000	0.000	0.000	0.000	0.000	0.000
244	A	269	LYS	1	0.879	0.938	58.824	0.018	0.018	0.000	0.000	0.000	0.000
245	A	270	ASP	-1	-0.948	-0.988	60.661	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	271	GLY	0	-0.005	0.004	62.667	0.000	0.000	0.000	0.000	0.000	0.000
247	A	272	ALA	0	-0.037	-0.009	57.203	0.000	0.000	0.000	0.000	0.000	0.000
248	A	273	CYS	0	-0.035	0.053	57.790	0.000	0.000	0.000	0.000	0.000	0.000
249	A	274	ASP	-1	-0.737	-0.922	52.411	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	275	ALA	0	-0.057	-0.089	55.037	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	276	ILE	0	-0.043	-0.025	56.192	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	277	LEU	0	-0.028	0.007	51.008	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	278	ILE	0	0.057	0.030	54.193	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	279	PRO	0	0.035	0.093	55.178	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	280	THR	0	-0.016	-0.025	53.390	0.000	0.000	0.000	0.000	0.000	0.000
256	A	281	LEU	0	-0.011	0.004	49.102	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	282	THR	0	-0.059	-0.097	51.905	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	283	ARG	1	0.938	0.963	54.440	0.023	0.023	0.000	0.000	0.000	0.000
259	A	284	ALA	0	-0.038	-0.008	49.667	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	285	LEU	0	-0.032	-0.022	49.056	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	286	GLU	-1	-0.964	-0.988	51.855	-0.024	-0.024	0.000	0.000	0.000	0.000
262	A	287	HIS	0	-0.027	-0.003	51.963	0.000	0.000	0.000	0.000	0.000	0.000
263	A	288	VAL	0	0.005	0.031	48.205	0.000	0.000	0.000	0.000	0.000	0.000
264	A	289	VAL	0	-0.007	0.009	50.245	0.001	0.001	0.000	0.000	0.000	0.000
265	A	301	TYR	0	0.044	0.007	42.861	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	302	ALA	0	0.043	0.010	41.298	0.001	0.001	0.000	0.000	0.000	0.000
267	A	303	ASN	0	0.049	-0.038	37.135	0.001	0.001	0.000	0.000	0.000	0.000
268	A	304	ILE	0	0.025	0.020	40.961	0.001	0.001	0.000	0.000	0.000	0.000
269	A	305	THR	0	0.002	0.003	44.226	0.002	0.002	0.000	0.000	0.000	0.000
270	A	306	LEU	0	-0.025	0.029	38.892	0.001	0.001	0.000	0.000	0.000	0.000
271	A	307	LEU	0	0.024	0.024	41.722	0.001	0.001	0.000	0.000	0.000	0.000
272	A	308	ALA	0	0.044	0.018	43.012	0.001	0.001	0.000	0.000	0.000	0.000
273	A	309	LEU	0	-0.043	-0.020	44.891	0.001	0.001	0.000	0.000	0.000	0.000
274	A	310	VAL	0	0.025	0.010	40.576	0.001	0.001	0.000	0.000	0.000	0.000
275	A	311	THR	0	-0.006	0.001	43.956	0.001	0.001	0.000	0.000	0.000	0.000
276	A	312	LEU	0	-0.027	-0.025	46.382	0.001	0.001	0.000	0.000	0.000	0.000
277	A	313	ALA	0	-0.021	-0.011	45.370	0.001	0.001	0.000	0.000	0.000	0.000
278	A	314	SER	0	0.023	0.032	45.070	0.001	0.001	0.000	0.000	0.000	0.000
279	A	315	ILE	0	-0.008	-0.007	46.860	0.001	0.001	0.000	0.000	0.000	0.000
280	A	316	GLY	0	-0.002	-0.017	49.910	0.001	0.001	0.000	0.000	0.000	0.000
281	A	317	THR	0	-0.023	-0.001	46.985	0.001	0.001	0.000	0.000	0.000	0.000
282	A	318	ASP	-1	-0.754	-0.892	48.396	-0.023	-0.023	0.000	0.000	0.000	0.000
283	A	319	PHE	0	-0.049	-0.008	51.045	0.001	0.001	0.000	0.000	0.000	0.000
284	A	320	GLN	0	0.010	-0.016	50.670	0.002	0.002	0.000	0.000	0.000	0.000
285	A	321	GLU	-1	-0.940	-0.976	51.417	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	322	THR	0	-0.022	-0.018	54.322	0.001	0.001	0.000	0.000	0.000	0.000
287	A	323	LEU	0	0.004	0.005	57.473	0.001	0.001	0.000	0.000	0.000	0.000
288	A	324	VAL	0	-0.032	0.011	54.987	0.001	0.001	0.000	0.000	0.000	0.000
289	A	325	LYS	1	0.885	0.933	55.249	0.015	0.015	0.000	0.000	0.000	0.000
290	A	326	GLY	0	0.007	0.024	59.561	0.000	0.000	0.000	0.000	0.000	0.000
291	A	327	ASN	0	-0.105	-0.047	61.327	0.001	0.001	0.000	0.000	0.000	0.000
292	A	385	SER	0	-0.031	-0.028	88.968	0.000	0.000	0.000	0.000	0.000	0.000
293	A	386	ILE	0	0.033	0.019	83.948	0.000	0.000	0.000	0.000	0.000	0.000
294	A	387	THR	0	-0.003	-0.023	85.218	0.000	0.000	0.000	0.000	0.000	0.000
295	A	388	SER	0	-0.016	-0.005	85.326	0.000	0.000	0.000	0.000	0.000	0.000
296	A	389	GLU	-1	-0.859	-0.943	85.106	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	390	MET	0	0.000	0.018	85.787	0.000	0.000	0.000	0.000	0.000	0.000
298	A	391	GLN	0	-0.013	-0.006	78.629	0.000	0.000	0.000	0.000	0.000	0.000
299	A	392	ALA	0	0.024	0.014	81.811	0.000	0.000	0.000	0.000	0.000	0.000
300	A	393	ASP	-1	-0.963	-0.997	82.922	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	394	MET	0	0.043	0.021	79.003	0.000	0.000	0.000	0.000	0.000	0.000
302	A	395	GLU	-1	-0.872	-0.965	77.313	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	396	ARG	1	0.800	0.935	79.816	0.009	0.009	0.000	0.000	0.000	0.000
304	A	397	VAL	0	-0.068	-0.051	78.247	0.000	0.000	0.000	0.000	0.000	0.000
305	A	398	VAL	0	-0.023	0.018	74.187	0.000	0.000	0.000	0.000	0.000	0.000
306	A	399	GLY	0	0.013	0.019	74.934	0.000	0.000	0.000	0.000	0.000	0.000
307	A	400	ALA	0	-0.106	-0.057	74.857	0.000	0.000	0.000	0.000	0.000	0.000
308	A	401	ASP	-1	-0.877	-0.934	68.143	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	402	GLY	0	0.030	0.014	70.873	0.000	0.000	0.000	0.000	0.000	0.000
310	A	403	THR	0	-0.116	-0.075	67.004	0.000	0.000	0.000	0.000	0.000	0.000
311	A	404	ASP	-1	-0.970	-0.992	67.363	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	405	ASP	-1	-0.879	-0.926	68.083	-0.016	-0.016	0.000	0.000	0.000	0.000
313	A	406	GLY	0	-0.031	-0.014	68.596	0.000	0.000	0.000	0.000	0.000	0.000
314	A	407	ASP	-1	-0.929	-0.965	69.622	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	408	LEU	0	-0.035	-0.012	64.620	0.000	0.000	0.000	0.000	0.000	0.000
316	A	409	GLU	-1	-0.932	-0.968	66.734	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	410	ASP	-1	-0.956	-0.974	66.415	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	411	LEU	0	-0.068	-0.034	61.691	0.000	0.000	0.000	0.000	0.000	0.000
319	A	412	PRO	0	0.028	0.018	61.728	0.000	0.000	0.000	0.000	0.000	0.000
320	A	413	THR	0	0.030	-0.041	56.275	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	414	LEU	0	0.019	0.008	58.715	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	415	ARG	1	1.006	1.003	59.873	0.016	0.016	0.000	0.000	0.000	0.000
323	A	416	GLU	-1	-0.841	-0.917	58.955	-0.019	-0.019	0.000	0.000	0.000	0.000
324	A	417	LEU	0	-0.037	-0.016	54.059	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	418	ILE	0	-0.044	-0.027	57.582	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	419	GLN	0	-0.027	-0.029	60.133	0.000	0.000	0.000	0.000	0.000	0.000
327	A	420	THR	0	-0.037	-0.010	58.178	0.000	0.000	0.000	0.000	0.000	0.000
328	A	421	ALA	0	-0.028	-0.013	54.431	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	422	VAL	0	-0.005	-0.016	55.498	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	423	PRO	0	-0.029	-0.022	56.410	0.000	0.000	0.000	0.000	0.000	0.000
331	A	424	GLN	0	0.089	0.044	54.156	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	425	LEU	0	-0.003	0.010	50.553	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	426	ILE	0	-0.029	-0.008	52.025	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	427	ARG	1	0.806	0.888	52.751	0.027	0.027	0.000	0.000	0.000	0.000
335	A	428	LEU	0	-0.032	-0.025	48.964	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	429	SER	0	0.003	0.004	49.352	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	430	ASN	0	-0.125	-0.071	50.192	0.001	0.001	0.000	0.000	0.000	0.000
338	A	431	LEU	0	-0.032	-0.008	49.040	0.000	0.000	0.000	0.000	0.000	0.000
339	A	432	PRO	0	-0.006	-0.011	49.267	0.000	0.000	0.000	0.000	0.000	0.000
340	A	433	ILE	0	0.023	0.015	44.039	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	434	ASP	-1	-0.948	-0.965	44.421	-0.037	-0.037	0.000	0.000	0.000	0.000
342	A	435	SER	0	0.031	0.021	41.175	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	436	ASP	-1	-0.920	-0.981	36.896	-0.053	-0.053	0.000	0.000	0.000	0.000
344	A	437	GLU	-1	-0.899	-0.955	38.999	-0.049	-0.049	0.000	0.000	0.000	0.000
345	A	438	SER	0	-0.019	-0.019	40.562	0.000	0.000	0.000	0.000	0.000	0.000
346	A	439	LEU	0	0.018	0.029	39.163	0.002	0.002	0.000	0.000	0.000	0.000
347	A	440	THR	0	-0.022	-0.015	38.362	0.001	0.001	0.000	0.000	0.000	0.000
348	A	441	ILE	0	-0.006	-0.009	40.622	0.002	0.002	0.000	0.000	0.000	0.000
349	A	442	GLN	0	-0.018	-0.002	43.965	0.001	0.001	0.000	0.000	0.000	0.000
350	A	443	SER	0	-0.070	-0.088	41.086	0.001	0.001	0.000	0.000	0.000	0.000
351	A	444	HIS	0	0.103	0.087	39.333	0.002	0.002	0.000	0.000	0.000	0.000
352	A	445	ALA	0	0.007	0.014	43.993	0.002	0.002	0.000	0.000	0.000	0.000
353	A	446	LEU	0	-0.053	-0.022	45.282	0.002	0.002	0.000	0.000	0.000	0.000
354	A	447	SER	0	-0.038	-0.071	43.522	0.001	0.001	0.000	0.000	0.000	0.000
355	A	448	ALA	0	0.029	0.021	45.655	0.001	0.001	0.000	0.000	0.000	0.000
356	A	449	LEU	0	0.027	0.006	48.403	0.001	0.001	0.000	0.000	0.000	0.000
357	A	450	ASN	0	-0.105	-0.025	47.457	0.002	0.002	0.000	0.000	0.000	0.000
358	A	451	ASN	0	0.034	0.011	45.723	0.000	0.000	0.000	0.000	0.000	0.000
359	A	452	ILE	0	0.074	0.038	49.444	0.001	0.001	0.000	0.000	0.000	0.000
360	A	453	SER	0	-0.042	-0.053	52.970	0.001	0.001	0.000	0.000	0.000	0.000
361	A	454	TRP	0	-0.061	-0.040	49.544	0.001	0.001	0.000	0.000	0.000	0.000
362	A	455	THR	0	-0.024	-0.011	52.417	0.001	0.001	0.000	0.000	0.000	0.000
363	A	456	ILE	0	0.050	0.026	53.906	0.001	0.001	0.000	0.000	0.000	0.000
364	A	457	SER	0	-0.093	-0.035	54.964	0.001	0.001	0.000	0.000	0.000	0.000
365	A	458	CYS	0	-0.048	-0.032	53.894	0.001	0.001	0.000	0.000	0.000	0.000
366	A	459	LEU	0	-0.045	0.000	57.009	0.001	0.001	0.000	0.000	0.000	0.000
367	A	460	GLU	-1	-0.818	-0.898	60.435	-0.010	-0.010	0.000	0.000	0.000	0.000
368	A	461	PHE	0	0.006	-0.025	61.341	0.000	0.000	0.000	0.000	0.000	0.000
369	A	462	ALA	0	-0.035	0.005	66.092	0.000	0.000	0.000	0.000	0.000	0.000
370	A	463	ASN	0	-0.078	-0.050	68.080	0.000	0.000	0.000	0.000	0.000	0.000
371	A	464	GLY	0	0.015	0.003	71.249	0.000	0.000	0.000	0.000	0.000	0.000
372	A	465	GLU	-1	-0.944	-0.962	66.797	-0.010	-0.010	0.000	0.000	0.000	0.000
373	A	466	ASN	0	-0.006	-0.016	64.699	0.000	0.000	0.000	0.000	0.000	0.000
374	A	467	ALA	0	0.037	0.016	67.356	0.000	0.000	0.000	0.000	0.000	0.000
375	A	468	ASN	0	0.037	0.025	68.252	0.000	0.000	0.000	0.000	0.000	0.000
376	A	469	ILE	0	0.060	0.026	62.462	0.000	0.000	0.000	0.000	0.000	0.000
377	A	470	HIS	0	-0.041	-0.016	64.801	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	471	ASN	0	-0.064	-0.049	66.090	0.000	0.000	0.000	0.000	0.000	0.000
379	A	472	ALA	0	0.135	0.082	65.088	0.000	0.000	0.000	0.000	0.000	0.000
380	A	473	TRP	0	-0.065	-0.034	56.688	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	474	TYR	0	0.003	0.008	62.558	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	475	PRO	0	0.024	0.011	64.007	0.000	0.000	0.000	0.000	0.000	0.000
383	A	476	THR	0	-0.006	-0.005	59.440	0.000	0.000	0.000	0.000	0.000	0.000
384	A	477	ALA	0	0.022	0.018	59.219	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	478	LYS	1	0.954	0.972	59.735	0.013	0.013	0.000	0.000	0.000	0.000
386	A	479	LYS	1	0.886	0.951	60.190	0.018	0.018	0.000	0.000	0.000	0.000
387	A	480	ILE	0	0.039	0.014	55.149	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	481	TRP	0	0.051	0.023	56.684	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	482	ARG	1	0.955	0.932	57.656	0.014	0.014	0.000	0.000	0.000	0.000
390	A	483	LYS	1	0.889	0.942	58.107	0.020	0.020	0.000	0.000	0.000	0.000
391	A	484	THR	0	0.010	0.003	52.307	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	485	ILE	0	0.016	0.032	53.208	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	486	LEU	0	-0.034	0.032	54.215	0.000	0.000	0.000	0.000	0.000	0.000
394	A	487	PRO	0	-0.006	0.010	54.180	0.000	0.000	0.000	0.000	0.000	0.000
395	A	488	ILE	0	0.052	0.022	48.864	0.000	0.000	0.000	0.000	0.000	0.000
396	A	489	LEU	0	-0.049	-0.033	50.578	0.000	0.000	0.000	0.000	0.000	0.000
397	A	490	GLU	-1	-0.996	-1.006	52.820	-0.017	-0.017	0.000	0.000	0.000	0.000
398	A	491	ALA	0	-0.037	0.001	50.234	0.000	0.000	0.000	0.000	0.000	0.000
399	A	492	ASP	-1	-0.972	-0.980	49.081	-0.022	-0.022	0.000	0.000	0.000	0.000
400	A	493	SER	0	-0.049	-0.010	47.386	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	494	ALA	0	-0.022	-0.028	42.313	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	495	ASP	-1	-0.815	-0.920	39.012	-0.037	-0.037	0.000	0.000	0.000	0.000
403	A	496	LEU	0	0.041	0.036	38.379	0.002	0.002	0.000	0.000	0.000	0.000
404	A	497	LYS	1	0.947	0.961	36.982	0.039	0.039	0.000	0.000	0.000	0.000
405	A	498	LEU	0	-0.008	0.000	40.119	0.001	0.001	0.000	0.000	0.000	0.000
406	A	499	ALA	0	0.133	0.064	42.921	0.001	0.001	0.000	0.000	0.000	0.000
407	A	500	THR	0	-0.021	0.049	41.991	0.002	0.002	0.000	0.000	0.000	0.000
408	A	501	GLN	0	-0.031	0.033	42.348	0.000	0.000	0.000	0.000	0.000	0.000
409	A	502	VAL	0	0.034	0.017	45.039	0.001	0.001	0.000	0.000	0.000	0.000
410	A	503	THR	0	-0.050	-0.090	47.278	0.001	0.001	0.000	0.000	0.000	0.000
411	A	504	SER	0	-0.015	-0.012	46.418	0.002	0.002	0.000	0.000	0.000	0.000
412	A	505	LEU	0	0.005	0.007	48.536	0.001	0.001	0.000	0.000	0.000	0.000
413	A	506	ALA	0	0.017	-0.001	50.793	0.001	0.001	0.000	0.000	0.000	0.000
414	A	507	TRP	0	-0.035	-0.020	49.193	0.000	0.000	0.000	0.000	0.000	0.000
415	A	508	ALA	0	0.025	0.026	52.472	0.001	0.001	0.000	0.000	0.000	0.000
416	A	509	VAL	0	0.004	-0.018	54.283	0.001	0.001	0.000	0.000	0.000	0.000
417	A	510	ALA	0	-0.019	-0.010	56.531	0.001	0.001	0.000	0.000	0.000	0.000
418	A	511	ARG	1	0.863	0.931	54.326	0.015	0.015	0.000	0.000	0.000	0.000
419	A	512	VAL	0	0.022	0.021	58.498	0.000	0.000	0.000	0.000	0.000	0.000
420	A	513	LEU	0	-0.062	-0.032	60.879	0.000	0.000	0.000	0.000	0.000	0.000
421	A	514	HIS	0	0.066	0.036	61.132	0.000	0.000	0.000	0.000	0.000	0.000
422	A	515	GLY	0	-0.015	0.008	63.531	0.000	0.000	0.000	0.000	0.000	0.000
423	A	516	GLU	-1	-0.915	-0.966	65.528	-0.011	-0.011	0.000	0.000	0.000	0.000
424	A	517	THR	0	-0.109	-0.042	61.613	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	518	PRO	0	-0.068	-0.041	62.804	0.000	0.000	0.000	0.000	0.000	0.000
426	A	519	THR	0	-0.023	0.005	62.709	0.000	0.000	0.000	0.000	0.000	0.000
427	A	520	ASP	-1	-0.857	-0.942	62.379	-0.014	-0.014	0.000	0.000	0.000	0.000
428	A	521	GLY	0	-0.013	-0.020	60.738	0.000	0.000	0.000	0.000	0.000	0.000
429	A	522	ASN	0	-0.066	-0.024	59.939	0.000	0.000	0.000	0.000	0.000	0.000
430	A	523	PRO	0	0.076	0.043	57.239	0.000	0.000	0.000	0.000	0.000	0.000
431	A	524	HIS	0	0.054	0.025	56.338	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	525	ARG	1	0.828	0.864	56.732	0.012	0.012	0.000	0.000	0.000	0.000
433	A	526	LYS	1	0.909	0.965	53.382	0.017	0.017	0.000	0.000	0.000	0.000
434	A	527	PHE	0	0.068	0.029	51.227	0.000	0.000	0.000	0.000	0.000	0.000
435	A	528	ILE	0	0.011	0.020	51.503	0.000	0.000	0.000	0.000	0.000	0.000
436	A	529	SER	0	-0.032	-0.019	51.425	0.000	0.000	0.000	0.000	0.000	0.000
437	A	530	LEU	0	0.068	0.066	47.184	0.000	0.000	0.000	0.000	0.000	0.000
438	A	531	TYR	0	-0.053	-0.007	47.290	0.000	0.000	0.000	0.000	0.000	0.000
439	A	532	HIS	0	-0.021	-0.027	47.639	0.000	0.000	0.000	0.000	0.000	0.000
440	A	533	SER	0	-0.026	-0.048	45.947	0.000	0.000	0.000	0.000	0.000	0.000
441	A	534	SER	0	-0.121	-0.030	43.150	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	535	LYS	1	0.822	0.910	42.577	0.015	0.015	0.000	0.000	0.000	0.000
443	A	549	GLU	-1	-0.946	-0.983	34.922	-0.029	-0.029	0.000	0.000	0.000	0.000
444	A	550	ASP	-1	-0.848	-0.941	36.469	-0.018	-0.018	0.000	0.000	0.000	0.000
445	A	551	PRO	0	-0.095	-0.049	39.263	0.000	0.000	0.000	0.000	0.000	0.000
446	A	552	PHE	0	0.014	0.003	42.403	0.001	0.001	0.000	0.000	0.000	0.000
447	A	553	GLN	0	0.034	0.022	40.160	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	554	GLY	0	0.003	0.014	42.056	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	555	LEU	0	0.035	0.005	42.973	0.001	0.001	0.000	0.000	0.000	0.000
450	A	556	GLY	0	0.028	-0.006	45.029	0.001	0.001	0.000	0.000	0.000	0.000
451	A	557	VAL	0	0.041	0.014	46.994	0.001	0.001	0.000	0.000	0.000	0.000
452	A	558	LYS	1	0.895	0.955	44.344	0.022	0.022	0.000	0.000	0.000	0.000
453	A	559	CYS	0	-0.037	-0.013	48.432	0.000	0.000	0.000	0.000	0.000	0.000
454	A	560	ILE	0	-0.032	-0.009	51.282	0.001	0.001	0.000	0.000	0.000	0.000
455	A	561	GLY	0	0.043	0.022	52.555	0.001	0.001	0.000	0.000	0.000	0.000
456	A	562	VAL	0	0.036	0.033	52.696	0.000	0.000	0.000	0.000	0.000	0.000
457	A	563	VAL	0	-0.048	-0.029	55.197	0.000	0.000	0.000	0.000	0.000	0.000
458	A	564	GLY	0	-0.026	-0.017	57.050	0.000	0.000	0.000	0.000	0.000	0.000
459	A	565	SER	0	0.016	0.005	57.417	0.000	0.000	0.000	0.000	0.000	0.000
460	A	566	LEU	0	-0.043	-0.037	58.255	0.000	0.000	0.000	0.000	0.000	0.000
461	A	567	ALA	0	-0.053	-0.024	61.531	0.000	0.000	0.000	0.000	0.000	0.000
462	A	568	HIS	0	0.029	0.019	62.022	0.001	0.001	0.000	0.000	0.000	0.000
463	A	569	ASP	-1	-0.938	-0.966	65.817	-0.009	-0.009	0.000	0.000	0.000	0.000
464	A	570	PRO	0	0.015	0.025	68.940	0.000	0.000	0.000	0.000	0.000	0.000
465	A	571	ALA	0	0.025	-0.003	66.380	0.000	0.000	0.000	0.000	0.000	0.000
466	A	572	PRO	0	-0.019	-0.024	67.232	0.000	0.000	0.000	0.000	0.000	0.000
467	A	573	ILE	0	0.038	0.021	68.530	0.000	0.000	0.000	0.000	0.000	0.000
468	A	574	GLU	-1	-0.861	-0.937	68.376	-0.008	-0.008	0.000	0.000	0.000	0.000
469	A	575	VAL	0	-0.006	-0.004	63.554	0.000	0.000	0.000	0.000	0.000	0.000
470	A	576	ASN	0	0.069	0.027	64.329	0.000	0.000	0.000	0.000	0.000	0.000
471	A	577	ARG	1	0.868	0.937	65.171	0.008	0.008	0.000	0.000	0.000	0.000
472	A	578	GLU	-1	-0.840	-0.892	62.483	-0.011	-0.011	0.000	0.000	0.000	0.000
473	A	579	VAL	0	0.008	0.012	59.545	0.000	0.000	0.000	0.000	0.000	0.000
474	A	580	GLY	0	0.066	0.039	60.517	0.000	0.000	0.000	0.000	0.000	0.000
475	A	581	VAL	0	-0.006	-0.015	61.445	0.000	0.000	0.000	0.000	0.000	0.000
476	A	582	PHE	0	-0.006	0.016	52.891	0.000	0.000	0.000	0.000	0.000	0.000
477	A	583	LEU	0	0.045	0.013	56.742	0.000	0.000	0.000	0.000	0.000	0.000
478	A	584	VAL	0	0.023	0.008	58.000	0.000	0.000	0.000	0.000	0.000	0.000
479	A	585	THR	0	-0.095	-0.070	56.555	0.001	0.001	0.000	0.000	0.000	0.000
480	A	586	LEU	0	-0.031	-0.004	52.613	0.000	0.000	0.000	0.000	0.000	0.000
481	A	587	LEU	0	-0.020	0.004	55.084	0.000	0.000	0.000	0.000	0.000	0.000
482	A	588	ARG	1	0.902	0.952	57.327	0.006	0.006	0.000	0.000	0.000	0.000
483	A	589	GLN	0	-0.081	-0.040	54.533	0.001	0.001	0.000	0.000	0.000	0.000
484	A	590	SER	0	0.037	0.033	53.066	0.000	0.000	0.000	0.000	0.000	0.000
485	A	591	ASN	0	-0.082	-0.052	51.049	0.000	0.000	0.000	0.000	0.000	0.000
486	A	592	ASN	0	-0.004	-0.009	46.715	0.001	0.001	0.000	0.000	0.000	0.000
487	A	593	VAL	0	0.001	0.021	46.755	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	594	PRO	0	-0.001	0.008	44.462	0.001	0.001	0.000	0.000	0.000	0.000
489	A	595	PRO	0	0.057	0.011	45.946	0.000	0.000	0.000	0.000	0.000	0.000
490	A	596	ALA	0	0.038	0.026	46.602	0.000	0.000	0.000	0.000	0.000	0.000
491	A	597	GLU	-1	-0.755	-0.901	46.686	-0.014	-0.014	0.000	0.000	0.000	0.000
492	A	598	ILE	0	-0.020	-0.002	50.274	0.000	0.000	0.000	0.000	0.000	0.000
493	A	599	VAL	0	-0.023	-0.014	51.778	0.000	0.000	0.000	0.000	0.000	0.000
494	A	600	GLU	-1	-0.891	-0.950	51.844	-0.013	-0.013	0.000	0.000	0.000	0.000
495	A	601	ALA	0	0.023	0.005	53.894	0.000	0.000	0.000	0.000	0.000	0.000
496	A	602	LEU	0	-0.080	-0.055	56.011	0.000	0.000	0.000	0.000	0.000	0.000
497	A	603	ASN	0	0.016	-0.008	55.483	0.001	0.001	0.000	0.000	0.000	0.000
498	A	604	GLN	0	0.054	0.049	56.112	0.000	0.000	0.000	0.000	0.000	0.000
499	A	605	LEU	0	-0.046	-0.024	59.375	0.000	0.000	0.000	0.000	0.000	0.000
500	A	606	PHE	0	-0.118	-0.059	60.417	0.001	0.001	0.000	0.000	0.000	0.000
501	A	607	ASP	-1	-0.872	-0.926	60.849	-0.009	-0.009	0.000	0.000	0.000	0.000
502	A	608	ILE	0	-0.058	-0.004	61.764	0.000	0.000	0.000	0.000	0.000	0.000
503	A	609	TYR	0	-0.084	-0.064	64.858	0.000	0.000	0.000	0.000	0.000	0.000
504	A	610	GLY	0	-0.003	-0.013	68.033	0.000	0.000	0.000	0.000	0.000	0.000
505	A	611	ASP	-1	-0.888	-0.947	69.390	-0.007	-0.007	0.000	0.000	0.000	0.000
506	A	612	GLU	-1	-0.922	-0.971	72.630	-0.005	-0.005	0.000	0.000	0.000	0.000
507	A	613	GLU	-1	-0.954	-0.973	75.304	-0.006	-0.006	0.000	0.000	0.000	0.000
508	A	614	LEU	0	0.004	0.022	70.469	0.000	0.000	0.000	0.000	0.000	0.000
509	A	615	ALA	0	0.047	0.014	74.263	0.000	0.000	0.000	0.000	0.000	0.000
510	A	616	CYS	0	-0.001	-0.013	69.646	0.000	0.000	0.000	0.000	0.000	0.000
511	A	617	ASP	-1	-0.836	-0.907	71.390	-0.006	-0.006	0.000	0.000	0.000	0.000
512	A	618	LYS	1	0.988	0.990	72.549	0.006	0.006	0.000	0.000	0.000	0.000
513	A	619	GLU	-1	-0.987	-1.010	73.738	-0.006	-0.006	0.000	0.000	0.000	0.000
514	A	620	VAL	0	-0.046	-0.020	67.709	0.000	0.000	0.000	0.000	0.000	0.000
515	A	621	PHE	0	0.022	0.005	67.818	0.000	0.000	0.000	0.000	0.000	0.000
516	A	622	TRP	0	-0.047	-0.027	70.194	0.000	0.000	0.000	0.000	0.000	0.000
517	A	623	LYS	1	0.848	0.955	73.217	0.007	0.007	0.000	0.000	0.000	0.000
518	A	624	ASP	-1	-0.882	-0.941	68.802	-0.007	-0.007	0.000	0.000	0.000	0.000
519	A	625	GLY	0	-0.025	-0.016	69.420	0.000	0.000	0.000	0.000	0.000	0.000
520	A	626	PHE	0	0.010	-0.011	65.688	0.000	0.000	0.000	0.000	0.000	0.000
521	A	627	LEU	0	0.012	0.007	66.853	0.000	0.000	0.000	0.000	0.000	0.000
522	A	628	LYS	1	0.954	0.999	67.317	0.005	0.005	0.000	0.000	0.000	0.000
523	A	629	HIS	0	-0.018	-0.020	63.499	0.000	0.000	0.000	0.000	0.000	0.000
524	A	630	LEU	0	-0.009	0.005	63.170	0.000	0.000	0.000	0.000	0.000	0.000
525	A	631	GLU	-1	-0.949	-0.988	64.141	-0.003	-0.003	0.000	0.000	0.000	0.000
526	A	632	GLU	-1	-0.991	-0.990	63.406	-0.004	-0.004	0.000	0.000	0.000	0.000
527	A	633	PHE	0	0.001	-0.025	55.328	0.000	0.000	0.000	0.000	0.000	0.000
528	A	634	LEU	0	0.046	0.031	59.999	0.000	0.000	0.000	0.000	0.000	0.000
529	A	635	PRO	0	-0.023	-0.009	60.887	0.000	0.000	0.000	0.000	0.000	0.000
530	A	636	LYS	1	0.972	0.991	56.738	0.004	0.004	0.000	0.000	0.000	0.000
531	A	637	MET	0	0.088	0.084	55.330	0.000	0.000	0.000	0.000	0.000	0.000
532	A	638	ARG	1	0.959	0.997	56.032	0.001	0.001	0.000	0.000	0.000	0.000
533	A	639	THR	0	-0.132	-0.096	54.946	0.000	0.000	0.000	0.000	0.000	0.000
534	A	640	LEU	0	0.048	0.031	51.483	0.000	0.000	0.000	0.000	0.000	0.000
535	A	641	THR	0	-0.001	0.000	51.286	0.000	0.000	0.000	0.000	0.000	0.000
536	A	642	LYS	1	0.822	0.893	52.159	0.001	0.001	0.000	0.000	0.000	0.000
537	A	643	GLY	0	-0.033	0.003	49.983	0.001	0.001	0.000	0.000	0.000	0.000
538	A	644	ILE	0	0.043	0.026	47.002	0.000	0.000	0.000	0.000	0.000	0.000
539	A	645	ASP	-1	-0.839	-0.931	43.476	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	646	LYS	1	0.923	0.957	46.152	0.002	0.002	0.000	0.000	0.000	0.000
541	A	647	ARG	1	0.898	0.954	43.788	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	648	THR	0	-0.056	-0.038	40.600	0.000	0.000	0.000	0.000	0.000	0.000
543	A	649	GLN	0	0.133	0.076	41.085	0.001	0.001	0.000	0.000	0.000	0.000
544	A	650	PRO	0	-0.033	-0.018	44.177	0.000	0.000	0.000	0.000	0.000	0.000
545	A	651	GLU	-1	-0.873	-0.924	46.852	-0.012	-0.012	0.000	0.000	0.000	0.000
546	A	652	LEU	0	0.034	0.016	45.683	0.000	0.000	0.000	0.000	0.000	0.000
547	A	653	ARG	1	0.793	0.912	48.658	0.004	0.004	0.000	0.000	0.000	0.000
548	A	654	THR	0	-0.012	-0.016	50.720	0.000	0.000	0.000	0.000	0.000	0.000
549	A	655	ARG	1	1.017	1.015	49.658	0.012	0.012	0.000	0.000	0.000	0.000
550	A	656	ALA	0	0.020	0.010	52.405	0.000	0.000	0.000	0.000	0.000	0.000
551	A	657	ASP	-1	-0.875	-0.952	54.260	-0.004	-0.004	0.000	0.000	0.000	0.000
552	A	658	GLU	-1	-0.921	-0.964	56.783	-0.007	-0.007	0.000	0.000	0.000	0.000
553	A	659	ALA	0	0.039	0.025	56.574	0.000	0.000	0.000	0.000	0.000	0.000
554	A	660	LEU	0	-0.016	-0.009	58.448	0.000	0.000	0.000	0.000	0.000	0.000
555	A	661	LEU	0	-0.025	-0.007	60.038	0.000	0.000	0.000	0.000	0.000	0.000
556	A	662	ASN	0	0.056	0.006	61.353	0.001	0.001	0.000	0.000	0.000	0.000
557	A	663	LEU	0	0.077	0.066	60.352	0.000	0.000	0.000	0.000	0.000	0.000
558	A	664	GLY	0	-0.042	-0.034	63.203	0.000	0.000	0.000	0.000	0.000	0.000
559	A	665	ARG	1	0.821	0.910	65.169	0.005	0.005	0.000	0.000	0.000	0.000
560	A	666	PHE	0	0.073	0.031	65.684	0.000	0.000	0.000	0.000	0.000	0.000
561	A	667	VAL	0	0.005	0.014	65.796	0.000	0.000	0.000	0.000	0.000	0.000
562	A	668	GLN	0	-0.087	-0.047	68.390	0.000	0.000	0.000	0.000	0.000	0.000
563	A	669	TYR	0	0.003	-0.024	70.576	0.000	0.000	0.000	0.000	0.000	0.000
564	A	670	LYS	1	0.962	0.978	69.368	0.006	0.006	0.000	0.000	0.000	0.000
565	A	671	LYS	1	0.918	0.970	71.956	0.003	0.003	0.000	0.000	0.000	0.000
566	A	672	LYS	1	0.826	0.935	74.754	0.004	0.004	0.000	0.000	0.000	0.000
567	A	673	HIS	0	-0.071	-0.022	76.106	0.000	0.000	0.000	0.000	0.000	0.000
568	A	674	ALA	0	0.030	0.020	76.465	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:PRO)