FMO DATABASE

FMODB ID: 492KN

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	OptHSide
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	-10907025.528852
FMO2-HF: Nuclear repulsion	10688252.132021
FMO2-HF: Total energy	-218773.39683
FMO2-MP2: Total energy	-219418.303018

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.
-0.719	3.797	2.212	-2.248	-4.479	0

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 : 0.043 / q_NPA : -0.004

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	0.017	-0.004	2.443	-2.314	0.160	1.279	-1.322	-2.431	0.002
4	A	29	ALA	0	-0.050	-0.030	2.223	-0.469	0.835	0.931	-0.783	-1.452	-0.002
5	A	30	LYS	1	0.943	0.975	3.772	1.091	1.708	0.003	-0.135	-0.484	0.000
6	A	31	LEU	0	0.035	0.020	5.820	0.493	0.493	0.000	0.000	0.000	0.000
7	A	32	ARG	1	0.877	0.940	4.425	1.177	1.298	-0.001	-0.008	-0.112	0.000
8	A	33	GLU	-1	-0.917	-0.961	6.660	-0.617	-0.617	0.000	0.000	0.000	0.000
9	A	34	ASP	-1	-0.899	-0.948	9.309	-0.437	-0.437	0.000	0.000	0.000	0.000
10	A	35	LYS	1	0.825	0.926	11.668	0.453	0.453	0.000	0.000	0.000	0.000
11	A	36	ILE	0	-0.022	-0.023	10.613	0.065	0.065	0.000	0.000	0.000	0.000
12	A	37	LEU	0	0.002	-0.002	10.924	0.073	0.073	0.000	0.000	0.000	0.000
13	A	38	PRO	0	-0.036	-0.013	14.330	0.044	0.044	0.000	0.000	0.000	0.000
14	A	39	VAL	0	0.113	0.060	17.286	0.026	0.026	0.000	0.000	0.000	0.000
15	A	40	LEU	0	0.027	0.012	15.600	0.024	0.024	0.000	0.000	0.000	0.000
16	A	41	LYS	1	0.880	0.941	15.257	0.206	0.206	0.000	0.000	0.000	0.000
17	A	42	ASP	-1	-0.867	-0.927	20.358	-0.127	-0.127	0.000	0.000	0.000	0.000
18	A	43	LEU	0	-0.073	-0.043	21.834	0.012	0.012	0.000	0.000	0.000	0.000
19	A	44	LYS	1	0.853	0.900	16.849	0.137	0.137	0.000	0.000	0.000	0.000
20	A	45	SER	0	0.059	0.051	23.656	0.008	0.008	0.000	0.000	0.000	0.000
21	A	46	PRO	0	-0.030	0.010	26.284	0.001	0.001	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.955	-0.987	28.995	-0.060	-0.060	0.000	0.000	0.000	0.000
23	A	48	ALA	0	0.037	0.003	29.893	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	49	LYS	1	0.984	0.990	31.348	0.059	0.059	0.000	0.000	0.000	0.000
25	A	50	SER	0	0.050	0.036	27.993	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	51	ARG	1	0.824	0.934	26.420	0.056	0.056	0.000	0.000	0.000	0.000
27	A	52	THR	0	-0.032	-0.010	27.755	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	53	THR	0	-0.042	-0.041	29.051	0.000	0.000	0.000	0.000	0.000	0.000
29	A	54	ALA	0	-0.015	0.009	24.044	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	55	ALA	0	0.027	-0.017	24.382	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	56	GLY	0	0.020	0.015	25.301	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	57	ALA	0	-0.018	-0.014	23.905	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	58	ILE	0	-0.024	-0.011	19.999	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	59	ALA	0	0.044	0.031	20.727	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	60	ASN	0	-0.014	-0.017	21.656	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	61	ILE	0	-0.088	-0.053	17.357	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	62	VAL	0	-0.045	-0.004	17.156	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	63	GLN	0	0.015	0.013	17.677	0.002	0.002	0.000	0.000	0.000	0.000
39	A	64	ASP	-1	-0.777	-0.875	14.353	-0.329	-0.329	0.000	0.000	0.000	0.000
40	A	65	ALA	0	0.082	0.032	14.152	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	66	LYS	1	0.912	0.935	7.665	0.303	0.303	0.000	0.000	0.000	0.000
42	A	67	CYS	0	-0.112	-0.078	9.465	-0.089	-0.089	0.000	0.000	0.000	0.000
43	A	68	ARG	1	0.910	0.984	10.937	0.137	0.137	0.000	0.000	0.000	0.000
44	A	69	LYS	1	0.847	0.907	9.384	0.170	0.170	0.000	0.000	0.000	0.000
45	A	70	LEU	0	-0.097	-0.045	5.647	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	71	LEU	0	0.083	0.042	9.743	0.052	0.052	0.000	0.000	0.000	0.000
47	A	72	LEU	0	-0.005	-0.002	13.441	0.033	0.033	0.000	0.000	0.000	0.000
48	A	73	ARG	1	0.918	0.967	8.273	0.118	0.118	0.000	0.000	0.000	0.000
49	A	74	GLU	-1	-0.913	-0.967	11.911	-0.129	-0.129	0.000	0.000	0.000	0.000
50	A	75	GLN	0	-0.061	-0.030	13.760	0.024	0.024	0.000	0.000	0.000	0.000
51	A	76	VAL	0	0.018	0.008	16.959	0.012	0.012	0.000	0.000	0.000	0.000
52	A	77	VAL	0	0.040	0.013	18.609	0.009	0.009	0.000	0.000	0.000	0.000
53	A	78	HIS	0	0.026	0.027	20.639	0.006	0.006	0.000	0.000	0.000	0.000
54	A	79	ILE	0	0.021	0.026	19.210	0.004	0.004	0.000	0.000	0.000	0.000
55	A	80	VAL	0	-0.021	-0.011	22.415	0.005	0.005	0.000	0.000	0.000	0.000
56	A	81	LEU	0	0.009	-0.001	24.918	0.004	0.004	0.000	0.000	0.000	0.000
57	A	82	THR	0	-0.057	-0.035	25.707	0.007	0.007	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-0.877	-0.926	26.723	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	84	THR	0	-0.022	-0.026	26.273	0.000	0.000	0.000	0.000	0.000	0.000
60	A	85	LEU	0	-0.006	0.000	28.674	0.001	0.001	0.000	0.000	0.000	0.000
61	A	86	THR	0	0.005	0.000	31.382	0.003	0.003	0.000	0.000	0.000	0.000
62	A	87	ASP	-1	-0.852	-0.894	32.383	-0.048	-0.048	0.000	0.000	0.000	0.000
63	A	88	ASN	0	0.025	0.002	34.360	0.002	0.002	0.000	0.000	0.000	0.000
64	A	89	ASN	0	-0.102	-0.052	34.950	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	90	ILE	0	0.039	0.010	35.082	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	91	ASP	-1	-0.810	-0.914	33.663	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	92	SER	0	-0.047	-0.034	30.784	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	93	ARG	1	0.865	0.933	30.179	0.038	0.038	0.000	0.000	0.000	0.000
69	A	94	ALA	0	0.010	0.005	30.908	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	95	ALA	0	0.020	0.022	27.680	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	96	GLY	0	-0.012	-0.014	26.379	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	97	TRP	0	0.019	-0.016	26.559	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	98	GLU	-1	-0.853	-0.898	26.180	-0.088	-0.088	0.000	0.000	0.000	0.000
74	A	99	ILE	0	-0.046	-0.029	21.495	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	100	LEU	0	-0.034	-0.017	22.798	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	101	LYS	1	0.877	0.938	23.996	0.078	0.078	0.000	0.000	0.000	0.000
77	A	102	VAL	0	0.034	0.012	20.909	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	103	LEU	0	-0.046	-0.026	17.533	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	104	ALA	0	-0.019	-0.022	20.536	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	105	GLN	0	-0.032	-0.006	23.002	0.001	0.001	0.000	0.000	0.000	0.000
81	A	106	GLU	-1	-0.890	-0.941	18.379	-0.148	-0.148	0.000	0.000	0.000	0.000
82	A	107	GLU	-1	-0.849	-0.910	15.103	-0.157	-0.157	0.000	0.000	0.000	0.000
83	A	108	GLU	-1	-0.835	-0.909	19.012	-0.056	-0.056	0.000	0.000	0.000	0.000
84	A	109	ALA	0	0.052	0.014	20.827	0.002	0.002	0.000	0.000	0.000	0.000
85	A	110	ASP	-1	-0.921	-0.970	18.790	-0.048	-0.048	0.000	0.000	0.000	0.000
86	A	111	PHE	0	0.013	0.008	19.156	0.002	0.002	0.000	0.000	0.000	0.000
87	A	112	CYS	0	0.025	0.021	21.536	0.002	0.002	0.000	0.000	0.000	0.000
88	A	113	VAL	0	0.012	0.001	24.872	0.005	0.005	0.000	0.000	0.000	0.000
89	A	114	HIS	0	-0.049	-0.021	21.653	0.009	0.009	0.000	0.000	0.000	0.000
90	A	115	LEU	0	-0.001	-0.008	23.237	0.003	0.003	0.000	0.000	0.000	0.000
91	A	116	TYR	0	-0.027	-0.030	25.849	0.002	0.002	0.000	0.000	0.000	0.000
92	A	117	ARG	1	0.805	0.890	26.077	0.013	0.013	0.000	0.000	0.000	0.000
93	A	118	LEU	0	-0.100	-0.035	23.924	0.003	0.003	0.000	0.000	0.000	0.000
94	A	119	ASP	-1	-0.810	-0.873	28.221	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	120	VAL	0	0.003	-0.009	28.286	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	121	LEU	0	0.058	0.028	30.451	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	122	THR	0	-0.075	-0.055	33.736	0.000	0.000	0.000	0.000	0.000	0.000
98	A	123	ALA	0	-0.028	-0.013	31.692	0.000	0.000	0.000	0.000	0.000	0.000
99	A	124	ILE	0	0.026	0.006	30.954	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	125	GLU	-1	-0.823	-0.890	34.682	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	126	HIS	0	-0.036	-0.036	36.797	0.001	0.001	0.000	0.000	0.000	0.000
102	A	127	ALA	0	0.008	0.011	35.126	0.000	0.000	0.000	0.000	0.000	0.000
103	A	128	ALA	0	0.049	0.012	37.249	0.000	0.000	0.000	0.000	0.000	0.000
104	A	129	LYS	1	0.929	0.967	39.557	0.023	0.023	0.000	0.000	0.000	0.000
105	A	130	ALA	0	-0.001	-0.002	39.932	0.001	0.001	0.000	0.000	0.000	0.000
106	A	131	VAL	0	0.013	0.015	38.738	0.000	0.000	0.000	0.000	0.000	0.000
107	A	132	LEU	0	0.018	0.009	41.804	0.001	0.001	0.000	0.000	0.000	0.000
108	A	133	GLU	-1	-0.942	-0.948	44.423	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	134	THR	0	-0.012	-0.023	43.763	0.000	0.000	0.000	0.000	0.000	0.000
110	A	135	LEU	0	-0.068	-0.033	43.699	0.001	0.001	0.000	0.000	0.000	0.000
111	A	136	THR	0	-0.084	-0.064	47.301	0.001	0.001	0.000	0.000	0.000	0.000
112	A	137	THR	0	0.013	0.028	48.818	0.002	0.002	0.000	0.000	0.000	0.000
113	A	138	SER	0	-0.014	-0.043	51.290	0.000	0.000	0.000	0.000	0.000	0.000
114	A	139	GLU	-1	-0.981	-0.987	53.402	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	140	PRO	0	-0.057	-0.006	49.417	0.000	0.000	0.000	0.000	0.000	0.000
116	A	141	PRO	0	-0.059	0.001	51.561	0.000	0.000	0.000	0.000	0.000	0.000
117	A	142	PHE	0	0.108	0.027	44.099	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	143	SER	0	0.027	0.001	48.817	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	144	LYS	1	0.880	0.950	50.932	0.022	0.022	0.000	0.000	0.000	0.000
120	A	145	LEU	0	0.035	0.041	45.331	0.000	0.000	0.000	0.000	0.000	0.000
121	A	146	LEU	0	-0.008	-0.013	45.470	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	147	LYS	1	0.973	0.969	44.818	0.034	0.034	0.000	0.000	0.000	0.000
123	A	148	ALA	0	0.013	-0.012	40.239	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	149	GLN	0	0.023	0.021	40.389	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	150	GLN	0	0.052	0.028	41.252	0.000	0.000	0.000	0.000	0.000	0.000
126	A	151	ARG	1	0.923	0.957	38.858	0.046	0.046	0.000	0.000	0.000	0.000
127	A	152	LEU	0	0.052	0.050	35.364	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	153	VAL	0	-0.022	0.000	36.869	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	154	TRP	0	0.005	0.001	38.089	0.000	0.000	0.000	0.000	0.000	0.000
130	A	155	ASP	-1	-0.854	-0.920	33.474	-0.060	-0.060	0.000	0.000	0.000	0.000
131	A	156	ILE	0	-0.069	-0.039	33.581	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	157	THR	0	-0.032	-0.043	34.223	0.001	0.001	0.000	0.000	0.000	0.000
133	A	158	GLY	0	0.065	0.040	34.167	0.001	0.001	0.000	0.000	0.000	0.000
134	A	159	SER	0	-0.016	-0.013	29.759	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	160	LEU	0	-0.059	-0.018	31.120	0.001	0.001	0.000	0.000	0.000	0.000
136	A	161	LEU	0	0.013	0.006	33.319	0.002	0.002	0.000	0.000	0.000	0.000
137	A	162	VAL	0	0.050	0.026	28.699	0.001	0.001	0.000	0.000	0.000	0.000
138	A	163	LEU	0	-0.043	-0.024	26.595	0.001	0.001	0.000	0.000	0.000	0.000
139	A	164	ILE	0	-0.016	-0.009	30.060	0.002	0.002	0.000	0.000	0.000	0.000
140	A	165	GLY	0	0.049	0.035	32.735	0.003	0.003	0.000	0.000	0.000	0.000
141	A	166	LEU	0	0.009	-0.012	25.940	0.002	0.002	0.000	0.000	0.000	0.000
142	A	167	LEU	0	-0.074	-0.051	28.272	0.002	0.002	0.000	0.000	0.000	0.000
143	A	168	ALA	0	-0.010	-0.004	30.267	0.003	0.003	0.000	0.000	0.000	0.000
144	A	169	LEU	0	0.034	0.019	30.816	0.002	0.002	0.000	0.000	0.000	0.000
145	A	170	ALA	0	-0.080	-0.016	27.621	0.002	0.002	0.000	0.000	0.000	0.000
146	A	171	ARG	1	0.895	0.934	26.785	0.017	0.017	0.000	0.000	0.000	0.000
147	A	172	ASP	-1	-0.769	-0.881	31.567	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	173	GLU	-1	-0.792	-0.886	31.602	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	174	ILE	0	-0.053	-0.027	29.381	0.000	0.000	0.000	0.000	0.000	0.000
150	A	175	HIS	0	0.068	0.048	33.918	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	176	GLU	-1	-0.957	-0.972	36.403	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	177	ALA	0	-0.055	-0.020	35.525	0.000	0.000	0.000	0.000	0.000	0.000
153	A	178	VAL	0	0.009	-0.012	34.790	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	179	ALA	0	-0.039	0.011	37.757	0.000	0.000	0.000	0.000	0.000	0.000
155	A	180	THR	0	-0.065	-0.050	40.580	0.002	0.002	0.000	0.000	0.000	0.000
156	A	181	LYS	1	0.846	0.935	37.359	0.020	0.020	0.000	0.000	0.000	0.000
157	A	182	GLN	0	0.068	0.031	41.473	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	183	THR	0	-0.093	-0.073	41.869	0.000	0.000	0.000	0.000	0.000	0.000
159	A	184	ILE	0	0.010	0.010	36.995	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	185	LEU	0	0.045	0.033	41.080	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	186	ARG	1	0.833	0.879	43.707	0.019	0.019	0.000	0.000	0.000	0.000
162	A	187	LEU	0	-0.042	-0.012	39.803	0.000	0.000	0.000	0.000	0.000	0.000
163	A	188	LEU	0	0.021	0.006	39.221	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	189	PHE	0	0.046	0.015	43.088	0.000	0.000	0.000	0.000	0.000	0.000
165	A	190	ARG	1	0.942	0.999	46.036	0.023	0.023	0.000	0.000	0.000	0.000
166	A	191	LEU	0	-0.065	-0.030	41.222	0.000	0.000	0.000	0.000	0.000	0.000
167	A	192	ILE	0	0.034	0.020	43.371	0.000	0.000	0.000	0.000	0.000	0.000
168	A	193	SER	0	-0.034	-0.035	46.632	0.001	0.001	0.000	0.000	0.000	0.000
169	A	194	ALA	0	-0.069	-0.034	48.907	0.000	0.000	0.000	0.000	0.000	0.000
170	A	195	ASP	-1	-0.836	-0.899	47.620	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	196	ILE	0	-0.041	-0.023	46.781	0.000	0.000	0.000	0.000	0.000	0.000
172	A	197	ALA	0	-0.041	-0.020	42.660	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	198	PRO	0	-0.031	-0.012	40.595	0.001	0.001	0.000	0.000	0.000	0.000
174	A	199	GLN	0	0.064	0.037	41.942	0.001	0.001	0.000	0.000	0.000	0.000
175	A	200	ASP	-1	-0.858	-0.930	36.984	-0.047	-0.047	0.000	0.000	0.000	0.000
176	A	201	ILE	0	-0.022	-0.018	36.688	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	202	TYR	0	-0.053	-0.024	39.252	0.001	0.001	0.000	0.000	0.000	0.000
178	A	203	GLU	-1	-0.905	-0.973	40.092	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	204	GLU	-1	-0.888	-0.935	33.855	-0.046	-0.046	0.000	0.000	0.000	0.000
180	A	205	ALA	0	-0.030	-0.015	37.852	0.001	0.001	0.000	0.000	0.000	0.000
181	A	206	ILE	0	0.004	-0.008	40.169	0.001	0.001	0.000	0.000	0.000	0.000
182	A	207	SER	0	-0.021	0.011	36.154	0.002	0.002	0.000	0.000	0.000	0.000
183	A	208	CYS	0	-0.010	-0.004	35.814	0.002	0.002	0.000	0.000	0.000	0.000
184	A	209	LEU	0	-0.007	-0.017	38.045	0.002	0.002	0.000	0.000	0.000	0.000
185	A	210	THR	0	0.009	-0.010	40.222	0.002	0.002	0.000	0.000	0.000	0.000
186	A	211	THR	0	-0.004	0.006	35.252	0.001	0.001	0.000	0.000	0.000	0.000
187	A	212	LEU	0	-0.014	-0.021	37.255	0.002	0.002	0.000	0.000	0.000	0.000
188	A	213	SER	0	-0.085	-0.059	40.124	0.002	0.002	0.000	0.000	0.000	0.000
189	A	214	GLU	-1	-0.917	-0.951	39.802	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	215	ASP	-1	-0.905	-0.944	41.892	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	216	ASN	0	-0.043	-0.026	41.225	0.002	0.002	0.000	0.000	0.000	0.000
192	A	217	LEU	0	0.055	0.036	44.554	0.000	0.000	0.000	0.000	0.000	0.000
193	A	218	LYS	1	0.906	0.943	43.521	0.011	0.011	0.000	0.000	0.000	0.000
194	A	219	VAL	0	0.002	0.004	42.609	0.000	0.000	0.000	0.000	0.000	0.000
195	A	220	GLY	0	0.078	0.038	46.052	0.000	0.000	0.000	0.000	0.000	0.000
196	A	221	GLN	0	-0.020	-0.022	48.899	0.000	0.000	0.000	0.000	0.000	0.000
197	A	222	ALA	0	-0.065	-0.010	47.405	0.000	0.000	0.000	0.000	0.000	0.000
198	A	223	ILE	0	-0.013	-0.010	45.991	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	224	THR	0	-0.013	-0.028	50.017	0.000	0.000	0.000	0.000	0.000	0.000
200	A	225	ASP	-1	-0.940	-0.965	53.286	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	226	ASP	-1	-0.763	-0.856	51.269	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	227	GLN	0	-0.024	-0.029	53.413	0.000	0.000	0.000	0.000	0.000	0.000
203	A	228	GLU	-1	-0.901	-0.897	51.531	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	229	THR	0	-0.137	-0.098	50.640	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	230	HIS	0	0.000	0.006	53.596	0.000	0.000	0.000	0.000	0.000	0.000
206	A	231	VAL	0	-0.022	-0.013	48.052	0.000	0.000	0.000	0.000	0.000	0.000
207	A	232	TYR	0	0.089	0.040	51.542	0.000	0.000	0.000	0.000	0.000	0.000
208	A	233	ASP	-1	-0.821	-0.902	53.191	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	234	VAL	0	-0.055	-0.019	51.412	0.000	0.000	0.000	0.000	0.000	0.000
210	A	235	LEU	0	0.035	0.021	47.667	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	236	LEU	0	0.037	0.032	51.743	0.000	0.000	0.000	0.000	0.000	0.000
212	A	237	LYS	1	0.969	0.988	54.922	0.018	0.018	0.000	0.000	0.000	0.000
213	A	238	LEU	0	-0.044	-0.018	49.018	0.000	0.000	0.000	0.000	0.000	0.000
214	A	239	ALA	0	0.008	-0.008	51.451	0.000	0.000	0.000	0.000	0.000	0.000
215	A	240	THR	0	-0.039	-0.024	52.816	0.001	0.001	0.000	0.000	0.000	0.000
216	A	241	GLY	0	-0.056	-0.023	56.139	0.000	0.000	0.000	0.000	0.000	0.000
217	A	242	THR	0	-0.006	-0.024	55.960	0.000	0.000	0.000	0.000	0.000	0.000
218	A	243	ASP	-1	-0.835	-0.890	50.451	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	244	PRO	0	0.007	-0.013	48.775	0.000	0.000	0.000	0.000	0.000	0.000
220	A	245	ARG	1	0.762	0.841	46.140	0.027	0.027	0.000	0.000	0.000	0.000
221	A	246	ALA	0	-0.009	0.018	47.858	0.000	0.000	0.000	0.000	0.000	0.000
222	A	247	VAL	0	0.032	0.008	46.112	0.001	0.001	0.000	0.000	0.000	0.000
223	A	248	MET	0	0.002	-0.001	41.463	0.000	0.000	0.000	0.000	0.000	0.000
224	A	249	ALA	0	0.013	0.017	45.545	0.000	0.000	0.000	0.000	0.000	0.000
225	A	250	CYS	0	-0.050	-0.020	48.272	0.001	0.001	0.000	0.000	0.000	0.000
226	A	251	GLY	0	0.024	0.026	45.039	0.001	0.001	0.000	0.000	0.000	0.000
227	A	252	VAL	0	0.003	0.002	44.049	0.001	0.001	0.000	0.000	0.000	0.000
228	A	253	LEU	0	-0.017	-0.015	46.105	0.001	0.001	0.000	0.000	0.000	0.000
229	A	254	HIS	1	0.817	0.896	46.634	0.017	0.017	0.000	0.000	0.000	0.000
230	A	255	ASN	0	-0.019	-0.005	42.564	0.002	0.002	0.000	0.000	0.000	0.000
231	A	256	VAL	0	-0.013	0.011	46.798	0.001	0.001	0.000	0.000	0.000	0.000
232	A	257	PHE	0	-0.013	-0.012	49.310	0.001	0.001	0.000	0.000	0.000	0.000
233	A	258	THR	0	0.028	0.006	48.508	0.001	0.001	0.000	0.000	0.000	0.000
234	A	259	SER	0	-0.021	-0.015	46.878	0.001	0.001	0.000	0.000	0.000	0.000
235	A	260	LEU	0	-0.140	-0.066	49.038	0.001	0.001	0.000	0.000	0.000	0.000
236	A	261	GLN	0	-0.009	0.006	51.804	0.001	0.001	0.000	0.000	0.000	0.000
237	A	262	TRP	0	-0.068	-0.018	54.409	0.000	0.000	0.000	0.000	0.000	0.000
238	A	263	MET	0	0.019	0.000	52.761	0.000	0.000	0.000	0.000	0.000	0.000
239	A	264	ASP	-1	-0.730	-0.866	57.718	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	265	HIS	0	0.035	0.013	57.539	0.000	0.000	0.000	0.000	0.000	0.000
241	A	266	SER	0	-0.104	-0.058	59.251	0.001	0.001	0.000	0.000	0.000	0.000
242	A	267	PRO	0	-0.004	0.019	60.036	0.000	0.000	0.000	0.000	0.000	0.000
243	A	268	GLY	0	0.064	0.031	58.618	0.000	0.000	0.000	0.000	0.000	0.000
244	A	269	LYS	1	0.759	0.875	58.323	0.013	0.013	0.000	0.000	0.000	0.000
245	A	270	ASP	-1	-0.930	-0.991	60.736	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	271	GLY	0	0.001	0.008	62.719	0.000	0.000	0.000	0.000	0.000	0.000
247	A	272	ALA	0	-0.034	-0.008	57.315	0.000	0.000	0.000	0.000	0.000	0.000
248	A	273	CYS	0	-0.071	-0.006	57.882	0.000	0.000	0.000	0.000	0.000	0.000
249	A	274	ASP	-1	-0.670	-0.866	52.465	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	275	ALA	0	-0.005	-0.001	55.074	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	276	ILE	0	-0.022	-0.019	56.428	0.000	0.000	0.000	0.000	0.000	0.000
252	A	277	LEU	0	-0.019	0.009	51.007	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	278	ILE	0	0.034	0.007	54.130	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	279	PRO	0	0.011	0.034	55.149	0.000	0.000	0.000	0.000	0.000	0.000
255	A	280	THR	0	-0.003	-0.011	52.639	0.000	0.000	0.000	0.000	0.000	0.000
256	A	281	LEU	0	0.004	0.011	49.032	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	282	THR	0	-0.006	-0.021	51.797	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	283	ARG	1	0.917	0.951	54.339	0.016	0.016	0.000	0.000	0.000	0.000
259	A	284	ALA	0	-0.045	-0.017	49.513	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	285	LEU	0	-0.040	-0.023	49.049	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	286	GLU	-1	-0.968	-0.992	51.700	-0.017	-0.017	0.000	0.000	0.000	0.000
262	A	287	HIS	0	-0.039	-0.009	51.787	0.000	0.000	0.000	0.000	0.000	0.000
263	A	288	VAL	0	-0.009	0.019	47.532	0.000	0.000	0.000	0.000	0.000	0.000
264	A	289	VAL	0	0.003	0.007	50.199	0.001	0.001	0.000	0.000	0.000	0.000
265	A	301	TYR	0	0.036	0.006	42.640	0.000	0.000	0.000	0.000	0.000	0.000
266	A	302	ALA	0	0.052	0.019	41.062	0.001	0.001	0.000	0.000	0.000	0.000
267	A	303	ASN	0	0.031	0.000	37.151	0.001	0.001	0.000	0.000	0.000	0.000
268	A	304	ILE	0	0.026	0.017	40.773	0.001	0.001	0.000	0.000	0.000	0.000
269	A	305	THR	0	0.010	0.004	44.061	0.002	0.002	0.000	0.000	0.000	0.000
270	A	306	LEU	0	-0.014	-0.010	38.722	0.001	0.001	0.000	0.000	0.000	0.000
271	A	307	LEU	0	0.045	0.029	41.146	0.001	0.001	0.000	0.000	0.000	0.000
272	A	308	ALA	0	0.055	0.026	42.927	0.001	0.001	0.000	0.000	0.000	0.000
273	A	309	LEU	0	-0.040	-0.021	44.814	0.001	0.001	0.000	0.000	0.000	0.000
274	A	310	VAL	0	0.000	-0.002	40.598	0.001	0.001	0.000	0.000	0.000	0.000
275	A	311	THR	0	-0.003	0.000	43.937	0.001	0.001	0.000	0.000	0.000	0.000
276	A	312	LEU	0	-0.012	-0.013	46.384	0.001	0.001	0.000	0.000	0.000	0.000
277	A	313	ALA	0	-0.019	-0.007	45.412	0.001	0.001	0.000	0.000	0.000	0.000
278	A	314	SER	0	0.004	0.023	45.023	0.001	0.001	0.000	0.000	0.000	0.000
279	A	315	ILE	0	0.009	-0.010	46.938	0.001	0.001	0.000	0.000	0.000	0.000
280	A	316	GLY	0	-0.007	-0.002	49.989	0.001	0.001	0.000	0.000	0.000	0.000
281	A	317	THR	0	-0.030	-0.008	47.014	0.001	0.001	0.000	0.000	0.000	0.000
282	A	318	ASP	-1	-0.785	-0.889	48.403	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	319	PHE	0	-0.028	-0.010	51.189	0.001	0.001	0.000	0.000	0.000	0.000
284	A	320	GLN	0	0.005	-0.013	50.268	0.001	0.001	0.000	0.000	0.000	0.000
285	A	321	GLU	-1	-0.832	-0.905	51.602	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	322	THR	0	-0.029	-0.017	54.521	0.000	0.000	0.000	0.000	0.000	0.000
287	A	323	LEU	0	0.009	0.003	57.646	0.000	0.000	0.000	0.000	0.000	0.000
288	A	324	VAL	0	-0.039	-0.005	55.300	0.001	0.001	0.000	0.000	0.000	0.000
289	A	325	LYS	1	0.765	0.846	53.801	0.008	0.008	0.000	0.000	0.000	0.000
290	A	326	GLY	0	0.015	0.027	59.710	0.000	0.000	0.000	0.000	0.000	0.000
291	A	327	ASN	0	-0.104	-0.037	61.501	0.001	0.001	0.000	0.000	0.000	0.000
292	A	385	SER	0	-0.043	-0.035	88.802	0.000	0.000	0.000	0.000	0.000	0.000
293	A	386	ILE	0	0.042	0.023	83.665	0.000	0.000	0.000	0.000	0.000	0.000
294	A	387	THR	0	0.015	-0.013	85.120	0.000	0.000	0.000	0.000	0.000	0.000
295	A	388	SER	0	-0.030	-0.016	85.222	0.000	0.000	0.000	0.000	0.000	0.000
296	A	389	GLU	-1	-0.789	-0.885	85.046	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	390	MET	0	-0.010	0.013	85.734	0.000	0.000	0.000	0.000	0.000	0.000
298	A	391	GLN	0	-0.058	-0.035	78.521	0.000	0.000	0.000	0.000	0.000	0.000
299	A	392	ALA	0	0.022	0.010	81.773	0.000	0.000	0.000	0.000	0.000	0.000
300	A	393	ASP	-1	-0.912	-0.960	82.912	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	394	MET	0	0.024	0.014	79.119	0.000	0.000	0.000	0.000	0.000	0.000
302	A	395	GLU	-1	-0.791	-0.909	77.210	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	396	ARG	1	0.655	0.837	79.808	0.006	0.006	0.000	0.000	0.000	0.000
304	A	397	VAL	0	-0.062	-0.048	78.341	0.000	0.000	0.000	0.000	0.000	0.000
305	A	398	VAL	0	-0.010	0.010	74.193	0.000	0.000	0.000	0.000	0.000	0.000
306	A	399	GLY	0	0.011	0.022	74.928	0.000	0.000	0.000	0.000	0.000	0.000
307	A	400	ALA	0	-0.111	-0.059	74.816	0.000	0.000	0.000	0.000	0.000	0.000
308	A	401	ASP	-1	-0.878	-0.945	68.016	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	402	GLY	0	0.024	0.014	70.834	0.000	0.000	0.000	0.000	0.000	0.000
310	A	403	THR	0	-0.111	-0.072	66.822	0.000	0.000	0.000	0.000	0.000	0.000
311	A	404	ASP	-1	-0.980	-0.987	67.316	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	405	ASP	-1	-0.807	-0.904	67.561	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	406	GLY	0	-0.002	0.006	68.624	0.000	0.000	0.000	0.000	0.000	0.000
314	A	407	ASP	-1	-0.904	-0.960	69.647	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	408	LEU	0	-0.049	-0.017	64.676	0.000	0.000	0.000	0.000	0.000	0.000
316	A	409	GLU	-1	-0.918	-0.959	66.802	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	410	ASP	-1	-0.972	-0.986	66.725	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	411	LEU	0	-0.031	-0.016	61.722	0.000	0.000	0.000	0.000	0.000	0.000
319	A	412	PRO	0	0.026	0.011	62.000	0.000	0.000	0.000	0.000	0.000	0.000
320	A	413	THR	0	0.001	-0.038	56.251	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	414	LEU	0	0.015	0.009	58.756	0.000	0.000	0.000	0.000	0.000	0.000
322	A	415	ARG	1	0.871	0.938	59.936	0.010	0.010	0.000	0.000	0.000	0.000
323	A	416	GLU	-1	-0.802	-0.885	58.969	-0.012	-0.012	0.000	0.000	0.000	0.000
324	A	417	LEU	0	-0.046	-0.020	53.980	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	418	ILE	0	-0.048	-0.025	57.589	0.000	0.000	0.000	0.000	0.000	0.000
326	A	419	GLN	0	-0.030	-0.031	60.110	0.000	0.000	0.000	0.000	0.000	0.000
327	A	420	THR	0	-0.039	-0.023	58.573	0.000	0.000	0.000	0.000	0.000	0.000
328	A	421	ALA	0	-0.008	0.002	54.320	0.000	0.000	0.000	0.000	0.000	0.000
329	A	422	VAL	0	-0.004	-0.020	55.441	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	423	PRO	0	-0.023	-0.013	56.361	0.000	0.000	0.000	0.000	0.000	0.000
331	A	424	GLN	0	0.082	0.047	53.952	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	425	LEU	0	0.004	0.009	50.230	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	426	ILE	0	-0.007	0.000	51.973	0.000	0.000	0.000	0.000	0.000	0.000
334	A	427	ARG	1	0.805	0.894	53.043	0.018	0.018	0.000	0.000	0.000	0.000
335	A	428	LEU	0	-0.008	-0.012	49.016	0.000	0.000	0.000	0.000	0.000	0.000
336	A	429	SER	0	0.001	0.010	49.294	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	430	ASN	0	-0.126	-0.075	50.133	0.001	0.001	0.000	0.000	0.000	0.000
338	A	431	LEU	0	-0.034	-0.008	49.028	0.000	0.000	0.000	0.000	0.000	0.000
339	A	432	PRO	0	-0.013	-0.012	49.266	0.000	0.000	0.000	0.000	0.000	0.000
340	A	433	ILE	0	0.024	0.015	43.966	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	434	ASP	-1	-0.904	-0.937	44.354	-0.025	-0.025	0.000	0.000	0.000	0.000
342	A	435	SER	0	-0.012	-0.006	41.230	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	436	ASP	-1	-0.893	-0.967	36.544	-0.035	-0.035	0.000	0.000	0.000	0.000
344	A	437	GLU	-1	-0.912	-0.957	39.137	-0.034	-0.034	0.000	0.000	0.000	0.000
345	A	438	SER	0	-0.004	-0.014	40.503	0.001	0.001	0.000	0.000	0.000	0.000
346	A	439	LEU	0	0.016	0.024	38.761	0.002	0.002	0.000	0.000	0.000	0.000
347	A	440	THR	0	-0.035	-0.026	38.355	0.001	0.001	0.000	0.000	0.000	0.000
348	A	441	ILE	0	0.009	-0.004	40.566	0.001	0.001	0.000	0.000	0.000	0.000
349	A	442	GLN	0	-0.013	0.003	43.911	0.001	0.001	0.000	0.000	0.000	0.000
350	A	443	SER	0	-0.067	-0.054	40.988	0.001	0.001	0.000	0.000	0.000	0.000
351	A	444	HIS	0	0.050	0.032	39.127	0.002	0.002	0.000	0.000	0.000	0.000
352	A	445	ALA	0	0.023	0.015	43.944	0.001	0.001	0.000	0.000	0.000	0.000
353	A	446	LEU	0	-0.034	-0.015	45.542	0.001	0.001	0.000	0.000	0.000	0.000
354	A	447	SER	0	-0.016	-0.027	43.259	0.001	0.001	0.000	0.000	0.000	0.000
355	A	448	ALA	0	0.018	0.013	45.609	0.001	0.001	0.000	0.000	0.000	0.000
356	A	449	LEU	0	0.013	0.004	48.360	0.001	0.001	0.000	0.000	0.000	0.000
357	A	450	ASN	0	-0.101	-0.046	47.363	0.001	0.001	0.000	0.000	0.000	0.000
358	A	451	ASN	0	0.028	0.016	45.543	0.000	0.000	0.000	0.000	0.000	0.000
359	A	452	ILE	0	0.064	0.030	49.404	0.001	0.001	0.000	0.000	0.000	0.000
360	A	453	SER	0	-0.029	-0.030	52.918	0.001	0.001	0.000	0.000	0.000	0.000
361	A	454	TRP	0	-0.054	-0.036	49.557	0.001	0.001	0.000	0.000	0.000	0.000
362	A	455	THR	0	-0.008	0.002	52.329	0.001	0.001	0.000	0.000	0.000	0.000
363	A	456	ILE	0	0.048	0.027	53.872	0.001	0.001	0.000	0.000	0.000	0.000
364	A	457	SER	0	-0.077	-0.029	54.936	0.001	0.001	0.000	0.000	0.000	0.000
365	A	458	CYS	0	-0.091	-0.046	54.042	0.001	0.001	0.000	0.000	0.000	0.000
366	A	459	LEU	0	-0.033	0.002	56.975	0.000	0.000	0.000	0.000	0.000	0.000
367	A	460	GLU	-1	-0.817	-0.898	60.402	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	461	PHE	0	0.003	-0.024	61.103	0.000	0.000	0.000	0.000	0.000	0.000
369	A	462	ALA	0	-0.044	-0.002	66.056	0.000	0.000	0.000	0.000	0.000	0.000
370	A	463	ASN	0	-0.092	-0.061	68.044	0.000	0.000	0.000	0.000	0.000	0.000
371	A	464	GLY	0	0.020	0.010	71.211	0.000	0.000	0.000	0.000	0.000	0.000
372	A	465	GLU	-1	-0.929	-0.953	66.880	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	466	ASN	0	0.005	-0.016	64.884	0.000	0.000	0.000	0.000	0.000	0.000
374	A	467	ALA	0	0.010	0.011	67.321	0.000	0.000	0.000	0.000	0.000	0.000
375	A	468	ASN	0	0.011	0.006	68.514	0.000	0.000	0.000	0.000	0.000	0.000
376	A	469	ILE	0	0.054	0.032	62.589	0.000	0.000	0.000	0.000	0.000	0.000
377	A	470	HIS	0	-0.027	-0.013	64.762	0.000	0.000	0.000	0.000	0.000	0.000
378	A	471	ASN	0	-0.059	-0.046	66.051	0.000	0.000	0.000	0.000	0.000	0.000
379	A	472	ALA	0	0.096	0.069	65.089	0.000	0.000	0.000	0.000	0.000	0.000
380	A	473	TRP	0	-0.015	-0.020	56.458	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	474	TYR	0	-0.013	-0.026	62.513	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	475	PRO	0	0.021	0.013	63.959	0.000	0.000	0.000	0.000	0.000	0.000
383	A	476	THR	0	-0.019	-0.006	59.190	0.000	0.000	0.000	0.000	0.000	0.000
384	A	477	ALA	0	0.029	0.017	59.171	0.000	0.000	0.000	0.000	0.000	0.000
385	A	478	LYS	1	0.853	0.907	59.684	0.006	0.006	0.000	0.000	0.000	0.000
386	A	479	LYS	1	0.885	0.950	60.205	0.011	0.011	0.000	0.000	0.000	0.000
387	A	480	ILE	0	0.035	0.013	54.981	0.000	0.000	0.000	0.000	0.000	0.000
388	A	481	TRP	0	0.031	0.022	56.354	0.000	0.000	0.000	0.000	0.000	0.000
389	A	482	ARG	1	0.809	0.865	57.599	0.007	0.007	0.000	0.000	0.000	0.000
390	A	483	LYS	1	0.863	0.929	57.817	0.012	0.012	0.000	0.000	0.000	0.000
391	A	484	THR	0	-0.006	-0.004	52.101	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	485	ILE	0	-0.003	0.013	53.149	0.000	0.000	0.000	0.000	0.000	0.000
393	A	486	LEU	0	0.005	0.022	54.155	0.000	0.000	0.000	0.000	0.000	0.000
394	A	487	PRO	0	-0.004	0.013	54.197	0.000	0.000	0.000	0.000	0.000	0.000
395	A	488	ILE	0	0.033	0.011	48.645	0.000	0.000	0.000	0.000	0.000	0.000
396	A	489	LEU	0	0.008	-0.005	50.513	0.000	0.000	0.000	0.000	0.000	0.000
397	A	490	GLU	-1	-0.946	-0.971	52.756	-0.008	-0.008	0.000	0.000	0.000	0.000
398	A	491	ALA	0	-0.056	-0.014	50.316	0.000	0.000	0.000	0.000	0.000	0.000
399	A	492	ASP	-1	-0.956	-0.966	49.611	-0.010	-0.010	0.000	0.000	0.000	0.000
400	A	493	SER	0	-0.054	-0.020	47.233	0.000	0.000	0.000	0.000	0.000	0.000
401	A	494	ALA	0	-0.034	-0.035	42.181	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	495	ASP	-1	-0.768	-0.891	39.232	-0.018	-0.018	0.000	0.000	0.000	0.000
403	A	496	LEU	0	0.035	0.037	38.137	0.001	0.001	0.000	0.000	0.000	0.000
404	A	497	LYS	1	0.894	0.934	36.865	0.021	0.021	0.000	0.000	0.000	0.000
405	A	498	LEU	0	0.016	0.015	40.061	0.000	0.000	0.000	0.000	0.000	0.000
406	A	499	ALA	0	0.081	0.040	42.863	0.001	0.001	0.000	0.000	0.000	0.000
407	A	500	THR	0	-0.031	-0.008	41.877	0.001	0.001	0.000	0.000	0.000	0.000
408	A	501	GLN	0	-0.026	0.009	42.220	0.000	0.000	0.000	0.000	0.000	0.000
409	A	502	VAL	0	0.042	0.020	44.986	0.001	0.001	0.000	0.000	0.000	0.000
410	A	503	THR	0	-0.012	-0.026	47.346	0.001	0.001	0.000	0.000	0.000	0.000
411	A	504	SER	0	-0.005	-0.005	46.404	0.001	0.001	0.000	0.000	0.000	0.000
412	A	505	LEU	0	-0.012	0.004	48.487	0.000	0.000	0.000	0.000	0.000	0.000
413	A	506	ALA	0	0.010	0.004	50.744	0.000	0.000	0.000	0.000	0.000	0.000
414	A	507	TRP	0	-0.013	-0.009	49.045	0.000	0.000	0.000	0.000	0.000	0.000
415	A	508	ALA	0	0.031	0.027	52.410	0.000	0.000	0.000	0.000	0.000	0.000
416	A	509	VAL	0	0.007	-0.014	54.238	0.000	0.000	0.000	0.000	0.000	0.000
417	A	510	ALA	0	-0.005	-0.006	56.482	0.000	0.000	0.000	0.000	0.000	0.000
418	A	511	ARG	1	0.855	0.917	54.686	0.005	0.005	0.000	0.000	0.000	0.000
419	A	512	VAL	0	-0.003	0.017	58.454	0.000	0.000	0.000	0.000	0.000	0.000
420	A	513	LEU	0	-0.079	-0.040	60.811	0.000	0.000	0.000	0.000	0.000	0.000
421	A	514	HIS	0	0.084	0.045	60.896	0.000	0.000	0.000	0.000	0.000	0.000
422	A	515	GLY	0	-0.016	0.013	63.481	0.000	0.000	0.000	0.000	0.000	0.000
423	A	516	GLU	-1	-0.807	-0.880	65.478	-0.006	-0.006	0.000	0.000	0.000	0.000
424	A	517	THR	0	-0.066	-0.019	61.232	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	518	PRO	0	-0.042	-0.025	62.663	0.000	0.000	0.000	0.000	0.000	0.000
426	A	519	THR	0	0.021	0.014	62.652	0.000	0.000	0.000	0.000	0.000	0.000
427	A	520	ASP	-1	-0.808	-0.887	62.212	-0.007	-0.007	0.000	0.000	0.000	0.000
428	A	521	GLY	0	0.012	-0.002	60.667	0.000	0.000	0.000	0.000	0.000	0.000
429	A	522	ASN	0	-0.070	-0.032	59.874	0.000	0.000	0.000	0.000	0.000	0.000
430	A	523	PRO	0	0.109	0.065	57.100	0.000	0.000	0.000	0.000	0.000	0.000
431	A	524	HIS	0	0.016	-0.011	56.278	0.000	0.000	0.000	0.000	0.000	0.000
432	A	525	ARG	1	0.812	0.866	56.673	0.004	0.004	0.000	0.000	0.000	0.000
433	A	526	LYS	1	0.817	0.908	53.351	0.009	0.009	0.000	0.000	0.000	0.000
434	A	527	PHE	0	0.081	0.031	51.213	0.000	0.000	0.000	0.000	0.000	0.000
435	A	528	ILE	0	-0.001	0.012	51.445	0.000	0.000	0.000	0.000	0.000	0.000
436	A	529	SER	0	-0.029	-0.018	51.700	0.001	0.001	0.000	0.000	0.000	0.000
437	A	530	LEU	0	0.064	0.043	46.782	0.000	0.000	0.000	0.000	0.000	0.000
438	A	531	TYR	0	-0.055	-0.024	47.230	0.000	0.000	0.000	0.000	0.000	0.000
439	A	532	HIS	0	-0.021	-0.026	47.581	0.001	0.001	0.000	0.000	0.000	0.000
440	A	533	SER	0	-0.038	-0.024	45.915	0.000	0.000	0.000	0.000	0.000	0.000
441	A	534	SER	0	-0.106	-0.044	43.087	0.000	0.000	0.000	0.000	0.000	0.000
442	A	535	LYS	1	0.787	0.888	42.471	0.002	0.002	0.000	0.000	0.000	0.000
443	A	549	GLU	-1	-0.969	-0.991	35.105	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	550	ASP	-1	-0.841	-0.920	36.431	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	551	PRO	0	-0.057	-0.038	39.228	0.000	0.000	0.000	0.000	0.000	0.000
446	A	552	PHE	0	-0.012	-0.009	42.369	0.000	0.000	0.000	0.000	0.000	0.000
447	A	553	GLN	0	0.080	0.043	40.134	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	554	GLY	0	-0.007	0.007	42.009	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	555	LEU	0	0.041	0.006	42.926	0.000	0.000	0.000	0.000	0.000	0.000
450	A	556	GLY	0	0.037	0.007	44.977	0.000	0.000	0.000	0.000	0.000	0.000
451	A	557	VAL	0	0.018	-0.003	46.664	0.000	0.000	0.000	0.000	0.000	0.000
452	A	558	LYS	1	0.869	0.936	44.040	0.007	0.007	0.000	0.000	0.000	0.000
453	A	559	CYS	0	-0.048	-0.009	48.385	0.000	0.000	0.000	0.000	0.000	0.000
454	A	560	ILE	0	-0.031	-0.026	50.979	0.000	0.000	0.000	0.000	0.000	0.000
455	A	561	GLY	0	0.052	0.031	52.505	0.000	0.000	0.000	0.000	0.000	0.000
456	A	562	VAL	0	0.016	0.020	52.900	0.000	0.000	0.000	0.000	0.000	0.000
457	A	563	VAL	0	-0.061	-0.030	55.147	0.000	0.000	0.000	0.000	0.000	0.000
458	A	564	GLY	0	-0.011	-0.010	57.000	0.000	0.000	0.000	0.000	0.000	0.000
459	A	565	SER	0	0.031	0.007	57.430	0.000	0.000	0.000	0.000	0.000	0.000
460	A	566	LEU	0	-0.040	-0.035	58.336	0.000	0.000	0.000	0.000	0.000	0.000
461	A	567	ALA	0	-0.036	-0.020	61.479	0.000	0.000	0.000	0.000	0.000	0.000
462	A	568	HIS	0	0.028	0.024	61.849	0.000	0.000	0.000	0.000	0.000	0.000
463	A	569	ASP	-1	-0.924	-0.957	65.769	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	570	PRO	0	0.024	0.019	68.892	0.000	0.000	0.000	0.000	0.000	0.000
465	A	571	ALA	0	0.027	0.006	66.315	0.000	0.000	0.000	0.000	0.000	0.000
466	A	572	PRO	0	-0.011	-0.021	67.096	0.000	0.000	0.000	0.000	0.000	0.000
467	A	573	ILE	0	0.008	0.009	68.474	0.000	0.000	0.000	0.000	0.000	0.000
468	A	574	GLU	-1	-0.839	-0.914	68.536	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	575	VAL	0	0.017	0.016	63.296	0.000	0.000	0.000	0.000	0.000	0.000
470	A	576	ASN	0	0.043	0.017	64.273	0.000	0.000	0.000	0.000	0.000	0.000
471	A	577	ARG	1	0.794	0.874	65.117	0.002	0.002	0.000	0.000	0.000	0.000
472	A	578	GLU	-1	-0.801	-0.864	62.225	-0.003	-0.003	0.000	0.000	0.000	0.000
473	A	579	VAL	0	0.002	0.007	59.362	0.000	0.000	0.000	0.000	0.000	0.000
474	A	580	GLY	0	0.064	0.038	60.464	0.000	0.000	0.000	0.000	0.000	0.000
475	A	581	VAL	0	-0.011	-0.018	61.694	0.000	0.000	0.000	0.000	0.000	0.000
476	A	582	PHE	0	-0.009	0.017	52.911	0.000	0.000	0.000	0.000	0.000	0.000
477	A	583	LEU	0	0.044	0.023	56.488	0.000	0.000	0.000	0.000	0.000	0.000
478	A	584	VAL	0	0.029	0.004	57.952	0.001	0.001	0.000	0.000	0.000	0.000
479	A	585	THR	0	-0.081	-0.060	56.730	0.001	0.001	0.000	0.000	0.000	0.000
480	A	586	LEU	0	-0.032	-0.007	52.342	0.001	0.001	0.000	0.000	0.000	0.000
481	A	587	LEU	0	-0.014	0.006	55.037	0.001	0.001	0.000	0.000	0.000	0.000
482	A	588	ARG	1	0.819	0.922	57.282	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	589	GLN	0	-0.068	-0.028	54.269	0.000	0.000	0.000	0.000	0.000	0.000
484	A	590	SER	0	0.024	0.004	53.018	0.000	0.000	0.000	0.000	0.000	0.000
485	A	591	ASN	0	-0.090	-0.052	50.523	0.001	0.001	0.000	0.000	0.000	0.000
486	A	592	ASN	0	-0.016	-0.017	46.704	0.001	0.001	0.000	0.000	0.000	0.000
487	A	593	VAL	0	-0.003	0.019	46.709	0.000	0.000	0.000	0.000	0.000	0.000
488	A	594	PRO	0	0.029	0.016	44.371	0.001	0.001	0.000	0.000	0.000	0.000
489	A	595	PRO	0	0.047	0.004	45.954	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	596	ALA	0	0.030	0.027	46.577	0.000	0.000	0.000	0.000	0.000	0.000
491	A	597	GLU	-1	-0.740	-0.857	46.609	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	598	ILE	0	-0.027	-0.005	50.232	0.000	0.000	0.000	0.000	0.000	0.000
493	A	599	VAL	0	-0.027	-0.015	51.910	0.000	0.000	0.000	0.000	0.000	0.000
494	A	600	GLU	-1	-0.854	-0.920	51.822	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	601	ALA	0	0.022	0.004	53.853	0.000	0.000	0.000	0.000	0.000	0.000
496	A	602	LEU	0	-0.085	-0.053	55.967	0.000	0.000	0.000	0.000	0.000	0.000
497	A	603	ASN	0	0.027	-0.005	55.782	0.000	0.000	0.000	0.000	0.000	0.000
498	A	604	GLN	0	0.024	0.018	56.098	0.000	0.000	0.000	0.000	0.000	0.000
499	A	605	LEU	0	-0.035	-0.020	59.332	0.000	0.000	0.000	0.000	0.000	0.000
500	A	606	PHE	0	-0.102	-0.057	60.012	0.000	0.000	0.000	0.000	0.000	0.000
501	A	607	ASP	-1	-0.880	-0.931	61.023	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	608	ILE	0	-0.081	-0.011	61.506	0.000	0.000	0.000	0.000	0.000	0.000
503	A	609	TYR	0	-0.072	-0.069	64.500	0.000	0.000	0.000	0.000	0.000	0.000
504	A	610	GLY	0	0.020	0.001	67.989	0.000	0.000	0.000	0.000	0.000	0.000
505	A	611	ASP	-1	-0.854	-0.928	69.350	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	612	GLU	-1	-0.889	-0.949	72.589	0.000	0.000	0.000	0.000	0.000	0.000
507	A	613	GLU	-1	-1.006	-0.993	75.261	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	614	LEU	0	0.016	0.026	70.448	0.000	0.000	0.000	0.000	0.000	0.000
509	A	615	ALA	0	0.030	0.005	74.216	0.000	0.000	0.000	0.000	0.000	0.000
510	A	616	CYS	0	0.005	-0.010	69.600	0.000	0.000	0.000	0.000	0.000	0.000
511	A	617	ASP	-1	-0.778	-0.863	71.340	0.000	0.000	0.000	0.000	0.000	0.000
512	A	618	LYS	1	0.912	0.944	72.502	0.001	0.001	0.000	0.000	0.000	0.000
513	A	619	GLU	-1	-0.870	-0.943	74.068	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	620	VAL	0	-0.013	0.002	67.623	0.000	0.000	0.000	0.000	0.000	0.000
515	A	621	PHE	0	0.039	0.025	67.332	0.000	0.000	0.000	0.000	0.000	0.000
516	A	622	TRP	0	-0.055	-0.039	70.145	0.000	0.000	0.000	0.000	0.000	0.000
517	A	623	LYS	1	0.797	0.921	73.042	0.001	0.001	0.000	0.000	0.000	0.000
518	A	624	ASP	-1	-0.855	-0.922	68.783	0.000	0.000	0.000	0.000	0.000	0.000
519	A	625	GLY	0	-0.023	-0.012	69.370	0.000	0.000	0.000	0.000	0.000	0.000
520	A	626	PHE	0	-0.028	-0.025	65.762	0.000	0.000	0.000	0.000	0.000	0.000
521	A	627	LEU	0	0.030	0.021	66.808	0.000	0.000	0.000	0.000	0.000	0.000
522	A	628	LYS	1	0.868	0.935	67.188	-0.002	-0.002	0.000	0.000	0.000	0.000
523	A	629	HIS	0	0.022	-0.001	63.469	0.001	0.001	0.000	0.000	0.000	0.000
524	A	630	LEU	0	0.016	0.017	63.101	0.000	0.000	0.000	0.000	0.000	0.000
525	A	631	GLU	-1	-0.880	-0.948	64.102	0.003	0.003	0.000	0.000	0.000	0.000
526	A	632	GLU	-1	-0.879	-0.927	63.242	0.003	0.003	0.000	0.000	0.000	0.000
527	A	633	PHE	0	0.001	-0.017	55.541	0.001	0.001	0.000	0.000	0.000	0.000
528	A	634	LEU	0	0.056	0.035	59.962	0.000	0.000	0.000	0.000	0.000	0.000
529	A	635	PRO	0	-0.019	-0.011	60.854	0.000	0.000	0.000	0.000	0.000	0.000
530	A	636	LYS	1	0.963	0.985	56.705	-0.004	-0.004	0.000	0.000	0.000	0.000
531	A	637	MET	0	0.080	0.072	55.062	0.000	0.000	0.000	0.000	0.000	0.000
532	A	638	ARG	1	0.957	0.995	56.002	-0.006	-0.006	0.000	0.000	0.000	0.000
533	A	639	THR	0	-0.128	-0.077	54.865	0.001	0.001	0.000	0.000	0.000	0.000
534	A	640	LEU	0	0.054	0.025	51.316	0.001	0.001	0.000	0.000	0.000	0.000
535	A	641	THR	0	0.004	-0.005	51.257	0.000	0.000	0.000	0.000	0.000	0.000
536	A	642	LYS	1	0.853	0.906	52.135	-0.008	-0.008	0.000	0.000	0.000	0.000
537	A	643	GLY	0	-0.042	0.001	49.960	0.001	0.001	0.000	0.000	0.000	0.000
538	A	644	ILE	0	0.040	0.022	47.016	0.000	0.000	0.000	0.000	0.000	0.000
539	A	645	ASP	-1	-0.804	-0.892	44.139	0.012	0.012	0.000	0.000	0.000	0.000
540	A	646	LYS	1	0.945	0.970	46.135	-0.007	-0.007	0.000	0.000	0.000	0.000
541	A	647	ARG	1	0.837	0.896	43.541	-0.013	-0.013	0.000	0.000	0.000	0.000
542	A	648	THR	0	-0.050	-0.012	40.173	0.000	0.000	0.000	0.000	0.000	0.000
543	A	649	GLN	0	0.091	0.037	41.092	0.001	0.001	0.000	0.000	0.000	0.000
544	A	650	PRO	0	-0.009	-0.008	44.159	0.000	0.000	0.000	0.000	0.000	0.000
545	A	651	GLU	-1	-0.812	-0.882	47.082	0.000	0.000	0.000	0.000	0.000	0.000
546	A	652	LEU	0	0.071	0.028	45.659	0.000	0.000	0.000	0.000	0.000	0.000
547	A	653	ARG	1	0.773	0.883	48.631	-0.007	-0.007	0.000	0.000	0.000	0.000
548	A	654	THR	0	0.003	-0.009	50.697	0.000	0.000	0.000	0.000	0.000	0.000
549	A	655	ARG	1	0.908	0.950	48.917	0.001	0.001	0.000	0.000	0.000	0.000
550	A	656	ALA	0	0.025	0.013	52.344	0.000	0.000	0.000	0.000	0.000	0.000
551	A	657	ASP	-1	-0.850	-0.920	54.231	0.005	0.005	0.000	0.000	0.000	0.000
552	A	658	GLU	-1	-0.916	-0.957	56.758	0.001	0.001	0.000	0.000	0.000	0.000
553	A	659	ALA	0	0.032	0.017	56.625	0.000	0.000	0.000	0.000	0.000	0.000
554	A	660	LEU	0	-0.022	-0.012	58.367	0.000	0.000	0.000	0.000	0.000	0.000
555	A	661	LEU	0	-0.024	-0.004	60.008	0.000	0.000	0.000	0.000	0.000	0.000
556	A	662	ASN	0	0.092	0.032	61.255	0.000	0.000	0.000	0.000	0.000	0.000
557	A	663	LEU	0	0.084	0.077	60.442	0.000	0.000	0.000	0.000	0.000	0.000
558	A	664	GLY	0	-0.060	-0.042	63.171	0.000	0.000	0.000	0.000	0.000	0.000
559	A	665	ARG	1	0.829	0.908	65.110	-0.002	-0.002	0.000	0.000	0.000	0.000
560	A	666	PHE	0	0.057	0.026	65.758	0.000	0.000	0.000	0.000	0.000	0.000
561	A	667	VAL	0	-0.014	-0.001	65.734	0.000	0.000	0.000	0.000	0.000	0.000
562	A	668	GLN	0	-0.081	-0.051	68.353	0.000	0.000	0.000	0.000	0.000	0.000
563	A	669	TYR	0	-0.046	-0.043	70.349	0.000	0.000	0.000	0.000	0.000	0.000
564	A	670	LYS	1	0.889	0.934	69.054	0.000	0.000	0.000	0.000	0.000	0.000
565	A	671	LYS	1	0.850	0.932	71.763	-0.003	-0.003	0.000	0.000	0.000	0.000
566	A	672	LYS	1	0.823	0.937	74.716	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	673	HIS	0	-0.067	-0.026	75.438	0.000	0.000	0.000	0.000	0.000	0.000
568	A	674	ALA	0	0.031	0.017	76.424	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)