FMO DATABASE

FMODB ID: 227ZR

Calculation Name: 3WVO-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WVO

Chain ID: A

ChEMBL ID:

UniProt ID: Q47PI4

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	549
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-11093228.563543
FMO2-HF: Nuclear repulsion	10882903.679983
FMO2-HF: Total energy	-210324.88356
FMO2-MP2: Total energy	-210950.788498

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.266	0.707	0.982	-1.431	-1.522	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.019

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	THR	0	0.028	0.015	3.854	0.304	1.588	-0.005	-0.633	-0.646	-0.002
4	A	3	THR	0	-0.005	-0.015	2.359	-0.576	0.023	0.987	-0.788	-0.797	-0.005
5	A	4	ASP	-1	-0.846	-0.922	5.012	-1.134	-1.044	0.000	-0.010	-0.079	0.000
6	A	5	ALA	0	-0.062	-0.031	7.542	0.229	0.229	0.000	0.000	0.000	0.000
7	A	6	PRO	0	-0.095	-0.044	7.879	0.089	0.089	0.000	0.000	0.000	0.000
8	A	7	SER	0	0.011	0.010	10.287	0.087	0.087	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.033	0.020	11.231	0.046	0.046	0.000	0.000	0.000	0.000
10	A	9	ASN	0	0.051	0.020	14.445	0.035	0.035	0.000	0.000	0.000	0.000
11	A	10	LEU	0	0.010	-0.001	16.148	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	11	ILE	0	0.039	0.014	18.454	0.004	0.004	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.048	-0.029	16.455	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	13	GLN	0	0.030	0.015	14.618	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	14	PRO	0	-0.036	-0.022	18.963	0.016	0.016	0.000	0.000	0.000	0.000
16	A	15	TRP	0	-0.017	-0.033	22.028	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.003	0.012	24.069	0.005	0.005	0.000	0.000	0.000	0.000
18	A	17	PRO	0	0.028	0.030	27.450	0.000	0.000	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.007	-0.002	30.148	0.006	0.006	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.005	-0.014	32.734	0.000	0.000	0.000	0.000	0.000	0.000
21	A	20	TYR	0	-0.030	-0.022	31.027	0.001	0.001	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.940	0.972	36.946	0.023	0.023	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.923	-0.966	38.575	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	23	GLY	0	-0.050	-0.020	40.124	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.014	-0.015	33.992	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.859	-0.936	33.695	-0.051	-0.051	0.000	0.000	0.000	0.000
27	A	26	LYS	1	0.910	0.966	27.885	0.067	0.067	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.864	-0.923	25.352	-0.100	-0.100	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.061	-0.044	25.227	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	29	SER	0	0.068	0.051	21.750	0.002	0.002	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.010	-0.001	22.740	0.006	0.006	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.023	0.015	21.198	0.005	0.005	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.936	-0.980	24.438	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	33	VAL	0	0.015	0.019	26.650	0.004	0.004	0.000	0.000	0.000	0.000
35	A	34	PHE	0	0.003	-0.002	27.538	0.003	0.003	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.922	0.969	28.113	0.028	0.028	0.000	0.000	0.000	0.000
37	A	36	GLN	0	-0.004	-0.018	28.458	0.001	0.001	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.081	0.032	32.408	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	PRO	0	0.062	0.032	34.483	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	39	LEU	0	-0.085	-0.043	34.711	0.000	0.000	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.045	-0.009	32.785	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.859	0.952	36.711	0.034	0.034	0.000	0.000	0.000	0.000
43	A	42	ARG	1	0.926	0.973	37.385	0.037	0.037	0.000	0.000	0.000	0.000
44	A	43	LEU	0	0.006	0.001	31.544	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	44	VAL	0	-0.013	0.003	33.558	0.003	0.003	0.000	0.000	0.000	0.000
46	A	45	GLY	0	-0.007	-0.007	33.084	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	46	ASP	-1	-0.803	-0.906	30.486	-0.070	-0.070	0.000	0.000	0.000	0.000
48	A	47	VAL	0	-0.006	-0.011	33.868	0.002	0.002	0.000	0.000	0.000	0.000
49	A	48	PRO	0	0.044	0.016	36.205	0.000	0.000	0.000	0.000	0.000	0.000
50	A	49	THR	0	0.035	0.023	37.327	0.001	0.001	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.017	-0.018	31.139	0.002	0.002	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.835	-0.906	33.865	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	52	PHE	0	0.002	0.011	35.594	0.002	0.002	0.000	0.000	0.000	0.000
54	A	53	ALA	0	0.014	-0.006	33.113	0.002	0.002	0.000	0.000	0.000	0.000
55	A	54	LEU	0	0.006	0.002	28.620	0.002	0.002	0.000	0.000	0.000	0.000
56	A	55	LEU	0	0.050	0.025	31.855	0.002	0.002	0.000	0.000	0.000	0.000
57	A	56	ARG	1	0.824	0.910	34.316	0.016	0.016	0.000	0.000	0.000	0.000
58	A	57	LEU	0	0.028	0.020	26.475	0.003	0.003	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.033	-0.025	28.978	0.003	0.003	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.001	-0.005	31.334	0.003	0.003	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.000	0.010	31.189	0.003	0.003	0.000	0.000	0.000	0.000
62	A	61	ILE	0	-0.050	-0.022	26.176	0.003	0.003	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.012	-0.012	30.047	0.003	0.003	0.000	0.000	0.000	0.000
64	A	63	HIS	0	0.023	0.000	32.898	0.004	0.004	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.746	-0.864	30.418	0.021	0.021	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.133	-0.061	29.623	0.003	0.003	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.045	-0.027	31.182	0.001	0.001	0.000	0.000	0.000	0.000
68	A	67	GLY	0	-0.027	-0.007	34.334	0.001	0.001	0.000	0.000	0.000	0.000
69	A	68	GLY	0	-0.034	-0.033	36.090	0.000	0.000	0.000	0.000	0.000	0.000
70	A	69	PRO	0	-0.012	0.006	38.047	0.001	0.001	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.905	-0.938	41.451	0.013	0.013	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.878	-0.919	43.813	0.007	0.007	0.000	0.000	0.000	0.000
73	A	72	SER	0	-0.098	-0.103	45.590	0.000	0.000	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.865	-0.954	47.417	0.003	0.003	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.908	-0.941	40.805	0.010	0.010	0.000	0.000	0.000	0.000
76	A	75	TRP	0	-0.076	-0.060	42.207	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	76	ALA	0	-0.012	-0.010	43.529	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.963	-0.971	43.452	0.006	0.006	0.000	0.000	0.000	0.000
79	A	78	LEU	0	-0.083	-0.034	38.166	0.000	0.000	0.000	0.000	0.000	0.000
80	A	79	TRP	0	-0.021	-0.013	41.082	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	80	THR	0	-0.004	0.022	43.794	0.000	0.000	0.000	0.000	0.000	0.000
82	A	81	GLN	0	-0.010	-0.038	44.873	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.865	-0.940	46.306	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.959	-0.976	44.531	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	84	ALA	0	-0.119	-0.056	43.003	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.946	-0.979	42.101	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	86	GLN	0	-0.051	-0.004	40.518	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	87	GLN	0	-0.021	-0.015	35.619	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.001	0.004	32.784	0.001	0.001	0.000	0.000	0.000	0.000
90	A	89	PRO	0	0.078	0.030	33.713	0.000	0.000	0.000	0.000	0.000	0.000
91	A	90	PHE	0	-0.031	-0.024	25.745	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.853	-0.927	28.925	0.011	0.011	0.000	0.000	0.000	0.000
93	A	92	CYS	0	-0.037	-0.007	29.097	0.004	0.004	0.000	0.000	0.000	0.000
94	A	93	ILE	0	0.010	0.004	27.234	0.003	0.003	0.000	0.000	0.000	0.000
95	A	94	ALA	0	0.001	-0.004	24.716	0.002	0.002	0.000	0.000	0.000	0.000
96	A	95	SER	0	0.012	0.011	23.958	0.006	0.006	0.000	0.000	0.000	0.000
97	A	96	TYR	0	-0.034	-0.044	24.722	0.007	0.007	0.000	0.000	0.000	0.000
98	A	97	LEU	0	-0.038	-0.046	22.287	0.004	0.004	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.978	-0.984	18.770	0.072	0.072	0.000	0.000	0.000	0.000
100	A	99	GLN	0	-0.048	-0.014	19.687	0.007	0.007	0.000	0.000	0.000	0.000
101	A	100	TYR	0	-0.080	-0.036	20.424	0.015	0.015	0.000	0.000	0.000	0.000
102	A	101	TYR	0	0.075	0.036	12.641	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	102	HIS	0	-0.011	-0.028	11.873	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	103	ARG	1	0.858	0.931	16.159	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	104	PHE	0	0.013	0.007	18.754	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	105	ASP	-1	-0.848	-0.906	12.703	-0.135	-0.135	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.016	-0.005	16.272	0.018	0.018	0.000	0.000	0.000	0.000
108	A	107	LEU	0	-0.063	-0.022	13.360	0.009	0.009	0.000	0.000	0.000	0.000
109	A	108	HIS	0	0.057	0.058	13.103	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	109	PRO	0	-0.026	-0.021	10.576	0.009	0.009	0.000	0.000	0.000	0.000
111	A	110	THR	0	-0.044	-0.052	13.651	0.008	0.008	0.000	0.000	0.000	0.000
112	A	111	THR	0	-0.017	-0.018	16.394	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	112	PRO	0	-0.019	0.029	17.180	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	113	PHE	0	0.023	-0.002	18.278	0.007	0.007	0.000	0.000	0.000	0.000
115	A	114	PHE	0	-0.010	-0.023	20.906	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	115	GLN	0	0.056	0.034	20.736	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	116	VAL	0	-0.020	0.020	22.478	0.008	0.008	0.000	0.000	0.000	0.000
118	A	117	ALA	0	0.053	0.011	18.360	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	118	ASP	-1	-0.901	-0.948	20.135	0.004	0.004	0.000	0.000	0.000	0.000
120	A	119	LEU	0	-0.060	-0.001	22.376	0.001	0.001	0.000	0.000	0.000	0.000
121	A	120	HIS	1	0.867	0.918	24.697	0.002	0.002	0.000	0.000	0.000	0.000
122	A	121	THR	0	0.058	0.018	27.022	0.005	0.005	0.000	0.000	0.000	0.000
123	A	122	GLN	0	-0.005	-0.029	29.448	0.000	0.000	0.000	0.000	0.000	0.000
124	A	123	LYS	1	0.880	0.941	30.576	0.030	0.030	0.000	0.000	0.000	0.000
125	A	124	ASN	0	-0.059	-0.019	25.079	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	125	ASP	-1	-0.856	-0.912	27.231	-0.043	-0.043	0.000	0.000	0.000	0.000
127	A	126	VAL	0	-0.004	0.001	24.649	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	PHE	0	-0.046	-0.027	27.690	0.001	0.001	0.000	0.000	0.000	0.000
129	A	128	SER	0	0.080	0.046	28.425	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	129	LEU	0	0.048	0.008	25.351	0.005	0.005	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.809	-0.887	29.865	-0.055	-0.055	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.776	0.894	30.983	0.049	0.049	0.000	0.000	0.000	0.000
133	A	132	ILE	0	-0.006	0.003	27.025	0.003	0.003	0.000	0.000	0.000	0.000
134	A	133	VAL	0	0.005	0.002	30.519	0.002	0.002	0.000	0.000	0.000	0.000
135	A	134	ALA	0	0.033	0.021	32.803	0.003	0.003	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.929	-0.957	36.190	-0.050	-0.050	0.000	0.000	0.000	0.000
137	A	136	VAL	0	-0.084	-0.048	35.285	0.000	0.000	0.000	0.000	0.000	0.000
138	A	137	PRO	0	0.033	0.028	36.828	0.001	0.001	0.000	0.000	0.000	0.000
139	A	138	ASN	0	0.010	-0.020	36.864	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.053	0.026	36.810	0.002	0.002	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.905	-0.965	35.835	-0.042	-0.042	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.063	-0.026	39.887	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	PHE	0	-0.037	-0.024	42.092	0.002	0.002	0.000	0.000	0.000	0.000
144	A	143	PHE	0	-0.076	-0.015	42.050	0.000	0.000	0.000	0.000	0.000	0.000
145	A	144	THR	0	-0.051	-0.034	39.600	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	145	MET	0	0.035	0.019	36.383	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	146	ARG	1	0.895	0.943	37.008	0.047	0.047	0.000	0.000	0.000	0.000
148	A	147	ALA	0	0.092	0.061	33.835	0.002	0.002	0.000	0.000	0.000	0.000
149	A	148	ARG	1	0.824	0.899	34.563	0.056	0.056	0.000	0.000	0.000	0.000
150	A	149	GLY	0	0.043	0.024	32.312	0.002	0.002	0.000	0.000	0.000	0.000
151	A	150	VAL	0	0.039	0.021	30.431	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.918	-0.954	29.356	-0.084	-0.084	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.846	0.928	20.661	0.188	0.188	0.000	0.000	0.000	0.000
154	A	153	LEU	0	0.020	0.023	24.764	0.007	0.007	0.000	0.000	0.000	0.000
155	A	154	SER	0	0.033	0.012	22.425	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	155	PHE	0	0.023	0.019	15.683	0.021	0.021	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.017	0.020	20.483	0.014	0.014	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.901	-0.966	22.802	-0.079	-0.079	0.000	0.000	0.000	0.000
159	A	158	ALA	0	-0.008	-0.009	22.655	0.010	0.010	0.000	0.000	0.000	0.000
160	A	159	ALA	0	-0.012	0.001	22.115	0.012	0.012	0.000	0.000	0.000	0.000
161	A	160	ARG	1	0.841	0.923	23.985	0.094	0.094	0.000	0.000	0.000	0.000
162	A	161	TRP	0	0.051	0.024	27.569	0.012	0.012	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.031	-0.009	23.271	0.006	0.006	0.000	0.000	0.000	0.000
164	A	163	VAL	0	0.007	-0.005	26.465	0.008	0.008	0.000	0.000	0.000	0.000
165	A	164	HIS	0	0.035	0.008	28.788	0.006	0.006	0.000	0.000	0.000	0.000
166	A	165	ALA	0	0.007	-0.009	30.306	0.004	0.004	0.000	0.000	0.000	0.000
167	A	166	HIS	0	-0.032	-0.028	27.290	0.006	0.006	0.000	0.000	0.000	0.000
168	A	167	ALA	0	-0.052	-0.013	32.209	0.005	0.005	0.000	0.000	0.000	0.000
169	A	168	TYR	0	0.002	-0.007	35.084	0.003	0.003	0.000	0.000	0.000	0.000
170	A	169	ASP	-1	-0.734	-0.858	35.026	-0.032	-0.032	0.000	0.000	0.000	0.000
171	A	170	THR	0	0.025	0.042	37.175	0.003	0.003	0.000	0.000	0.000	0.000
172	A	171	SER	0	-0.013	-0.017	38.962	0.001	0.001	0.000	0.000	0.000	0.000
173	A	172	GLY	0	-0.005	-0.010	40.089	0.001	0.001	0.000	0.000	0.000	0.000
174	A	173	ILE	0	-0.017	0.010	40.031	0.002	0.002	0.000	0.000	0.000	0.000
175	A	174	LYS	1	0.807	0.916	35.312	0.025	0.025	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.003	0.000	32.496	0.003	0.003	0.000	0.000	0.000	0.000
177	A	176	GLY	0	-0.027	-0.019	34.275	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	ALA	0	0.031	0.019	30.390	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	178	VAL	0	0.001	-0.013	29.563	0.003	0.003	0.000	0.000	0.000	0.000
180	A	179	GLY	0	-0.014	-0.010	30.153	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.766	-0.875	31.940	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	181	PRO	0	-0.051	-0.007	34.081	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	182	ARG	1	0.814	0.893	34.814	0.004	0.004	0.000	0.000	0.000	0.000
184	A	183	ALA	0	0.001	0.021	35.641	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.945	0.960	37.752	0.004	0.004	0.000	0.000	0.000	0.000
186	A	185	GLY	0	-0.029	-0.014	39.797	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	186	GLY	0	0.009	0.006	35.999	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	187	LYS	1	0.934	0.972	36.406	0.017	0.017	0.000	0.000	0.000	0.000
189	A	188	GLY	0	0.060	0.032	37.691	0.003	0.003	0.000	0.000	0.000	0.000
190	A	189	TYR	0	-0.049	-0.035	38.528	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	190	PRO	0	0.002	0.007	41.145	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	GLN	0	-0.036	-0.030	39.343	0.002	0.002	0.000	0.000	0.000	0.000
193	A	192	GLY	0	0.030	0.022	41.736	0.001	0.001	0.000	0.000	0.000	0.000
194	A	193	VAL	0	0.017	0.007	40.307	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	194	SER	0	-0.065	-0.014	35.459	0.002	0.002	0.000	0.000	0.000	0.000
196	A	195	TRP	0	0.018	0.011	37.440	0.000	0.000	0.000	0.000	0.000	0.000
197	A	196	ALA	0	0.070	0.030	37.675	0.001	0.001	0.000	0.000	0.000	0.000
198	A	197	GLY	0	0.001	0.008	39.531	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	198	ASN	0	-0.123	-0.073	41.311	0.001	0.001	0.000	0.000	0.000	0.000
200	A	199	LEU	0	-0.029	-0.022	41.222	0.001	0.001	0.000	0.000	0.000	0.000
201	A	200	GLY	0	0.037	0.018	44.554	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	201	GLY	0	-0.015	0.007	43.335	0.001	0.001	0.000	0.000	0.000	0.000
203	A	202	ILE	0	-0.038	-0.022	44.290	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	203	LEU	0	0.013	0.024	39.073	0.001	0.001	0.000	0.000	0.000	0.000
205	A	204	VAL	0	-0.019	-0.029	43.288	0.000	0.000	0.000	0.000	0.000	0.000
206	A	205	GLU	-1	-0.889	-0.954	41.744	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	206	GLY	0	0.049	0.021	42.956	0.001	0.001	0.000	0.000	0.000	0.000
208	A	207	ALA	0	-0.038	-0.025	43.912	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	208	ASN	0	-0.058	-0.015	39.492	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	209	LEU	0	0.050	0.031	33.524	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	TYR	0	0.001	-0.004	37.316	0.001	0.001	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.802	-0.915	38.188	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	212	THR	0	-0.059	-0.042	38.946	0.001	0.001	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.017	-0.002	33.935	0.001	0.001	0.000	0.000	0.000	0.000
215	A	214	LEU	0	0.081	0.046	38.189	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	LEU	0	0.000	0.016	40.509	0.002	0.002	0.000	0.000	0.000	0.000
217	A	216	ASN	0	-0.099	-0.078	39.993	0.001	0.001	0.000	0.000	0.000	0.000
218	A	217	LEU	0	-0.036	-0.015	37.066	0.000	0.000	0.000	0.000	0.000	0.000
219	A	218	VAL	0	-0.059	-0.038	40.590	0.001	0.001	0.000	0.000	0.000	0.000
220	A	219	ALA	0	0.069	0.048	42.258	0.001	0.001	0.000	0.000	0.000	0.000
221	A	220	PHE	0	-0.024	-0.032	38.056	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	221	ASP	-1	-0.802	-0.854	44.206	0.004	0.004	0.000	0.000	0.000	0.000
223	A	222	THR	0	-0.046	-0.016	47.250	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	223	ASP	-1	-0.914	-0.955	49.092	0.002	0.002	0.000	0.000	0.000	0.000
225	A	224	ASN	0	-0.149	-0.087	51.088	0.000	0.000	0.000	0.000	0.000	0.000
226	A	225	LEU	0	0.029	0.018	43.775	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	226	ILE	0	-0.069	-0.038	44.182	0.001	0.001	0.000	0.000	0.000	0.000
228	A	227	VAL	0	0.004	0.008	39.863	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	228	THR	0	-0.061	-0.028	40.068	0.002	0.002	0.000	0.000	0.000	0.000
230	A	229	PRO	0	0.073	0.014	39.568	0.000	0.000	0.000	0.000	0.000	0.000
231	A	230	GLU	-1	-0.918	-0.950	36.056	0.021	0.021	0.000	0.000	0.000	0.000
232	A	231	ASP	-1	-0.792	-0.914	35.118	0.009	0.009	0.000	0.000	0.000	0.000
233	A	232	ARG	1	0.832	0.911	30.885	-0.023	-0.023	0.000	0.000	0.000	0.000
234	A	233	PRO	0	0.068	0.047	28.410	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.069	0.030	28.068	0.004	0.004	0.000	0.000	0.000	0.000
236	A	235	TRP	0	-0.025	-0.016	23.463	0.001	0.001	0.000	0.000	0.000	0.000
237	A	236	ARG	1	0.901	0.948	24.523	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	237	GLN	0	-0.046	-0.028	27.099	0.002	0.002	0.000	0.000	0.000	0.000
239	A	238	PRO	0	-0.007	0.008	26.145	0.002	0.002	0.000	0.000	0.000	0.000
240	A	239	PRO	0	-0.001	-0.011	22.120	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	240	THR	0	0.044	0.043	24.645	0.001	0.001	0.000	0.000	0.000	0.000
242	A	241	THR	0	0.040	0.007	25.617	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	242	ALA	0	0.001	-0.007	27.593	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	243	ALA	0	-0.027	-0.004	29.871	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	244	PRO	0	-0.052	-0.013	32.015	0.000	0.000	0.000	0.000	0.000	0.000
246	A	245	ALA	0	0.025	0.010	33.945	0.002	0.002	0.000	0.000	0.000	0.000
247	A	246	ASP	-1	-0.880	-0.941	35.102	0.017	0.017	0.000	0.000	0.000	0.000
248	A	247	ASP	-1	-0.938	-0.993	38.197	0.008	0.008	0.000	0.000	0.000	0.000
249	A	248	GLU	-1	-1.005	-1.009	40.099	0.020	0.020	0.000	0.000	0.000	0.000
250	A	249	GLU	-1	-0.797	-0.891	34.510	0.019	0.019	0.000	0.000	0.000	0.000
251	A	250	LEU	0	-0.100	-0.066	37.279	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	251	ALA	0	-0.062	-0.004	39.808	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	252	GLN	0	-0.081	-0.044	40.626	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	253	ARG	1	0.825	0.929	33.138	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	254	PRO	0	-0.067	-0.044	38.133	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	255	TYR	0	-0.054	0.000	33.817	0.001	0.001	0.000	0.000	0.000	0.000
257	A	256	GLY	0	0.069	0.039	38.210	0.001	0.001	0.000	0.000	0.000	0.000
258	A	257	LEU	0	0.042	0.024	37.976	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	258	CYS	0	0.014	0.028	32.585	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	259	ASP	-1	-0.786	-0.870	33.149	0.006	0.006	0.000	0.000	0.000	0.000
261	A	260	LEU	0	0.001	-0.002	33.968	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	261	TYR	0	-0.109	-0.057	34.384	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	262	THR	0	-0.026	-0.035	28.950	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	263	TRP	0	-0.081	-0.037	30.997	0.000	0.000	0.000	0.000	0.000	0.000
265	A	264	GLN	0	0.013	0.014	28.070	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	265	SER	0	0.035	0.016	31.597	0.001	0.001	0.000	0.000	0.000	0.000
267	A	266	ARG	1	0.704	0.856	31.312	0.021	0.021	0.000	0.000	0.000	0.000
268	A	267	ARG	1	0.793	0.859	28.516	0.004	0.004	0.000	0.000	0.000	0.000
269	A	268	ILE	0	0.016	0.004	25.250	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	269	ARG	1	0.939	0.981	20.121	0.064	0.064	0.000	0.000	0.000	0.000
271	A	270	LEU	0	-0.002	-0.001	20.561	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	271	HIS	0	-0.056	-0.031	20.424	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	272	TYR	0	0.036	0.007	14.183	0.018	0.018	0.000	0.000	0.000	0.000
274	A	273	ASP	-1	-0.865	-0.930	15.975	-0.236	-0.236	0.000	0.000	0.000	0.000
275	A	274	ALA	0	-0.008	-0.010	13.366	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	275	ASP	-1	-0.902	-0.955	14.366	-0.335	-0.335	0.000	0.000	0.000	0.000
277	A	276	GLY	0	-0.037	-0.034	17.252	0.032	0.032	0.000	0.000	0.000	0.000
278	A	277	VAL	0	0.034	0.009	19.076	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	278	TYR	0	-0.031	-0.026	19.787	0.018	0.018	0.000	0.000	0.000	0.000
280	A	279	GLY	0	-0.003	0.012	23.725	0.011	0.011	0.000	0.000	0.000	0.000
281	A	280	VAL	0	-0.011	-0.006	24.334	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	281	LEU	0	-0.034	-0.006	26.211	0.005	0.005	0.000	0.000	0.000	0.000
283	A	282	LEU	0	0.001	0.001	27.655	0.001	0.001	0.000	0.000	0.000	0.000
284	A	283	ALA	0	-0.017	-0.005	30.412	0.002	0.002	0.000	0.000	0.000	0.000
285	A	284	TYR	0	-0.034	-0.050	32.407	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	285	GLY	0	0.006	0.018	32.948	0.001	0.001	0.000	0.000	0.000	0.000
287	A	286	ASP	-1	-0.772	-0.884	32.917	0.004	0.004	0.000	0.000	0.000	0.000
288	A	287	PRO	0	-0.053	-0.029	35.697	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	288	LEU	0	0.080	0.042	38.766	0.002	0.002	0.000	0.000	0.000	0.000
290	A	289	ALA	0	-0.011	0.002	41.040	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	290	PRO	0	0.033	0.004	44.548	0.001	0.001	0.000	0.000	0.000	0.000
292	A	291	HIS	0	-0.059	-0.044	46.186	0.001	0.001	0.000	0.000	0.000	0.000
293	A	292	ASN	0	-0.066	-0.038	48.649	0.000	0.000	0.000	0.000	0.000	0.000
294	A	293	LYS	1	1.022	1.020	44.093	0.001	0.001	0.000	0.000	0.000	0.000
295	A	294	HIS	0	0.038	0.004	46.555	0.000	0.000	0.000	0.000	0.000	0.000
296	A	295	ASN	0	-0.017	-0.009	48.476	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	296	HIS	0	0.017	-0.002	42.979	0.001	0.001	0.000	0.000	0.000	0.000
298	A	297	GLU	-1	-0.755	-0.856	41.051	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	298	PRO	0	0.035	0.013	42.212	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	299	MET	0	-0.010	0.007	39.464	0.000	0.000	0.000	0.000	0.000	0.000
301	A	300	THR	0	0.048	0.028	44.182	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	301	ALA	0	-0.010	0.015	47.045	0.001	0.001	0.000	0.000	0.000	0.000
303	A	302	TRP	0	0.019	0.044	46.627	0.000	0.000	0.000	0.000	0.000	0.000
304	A	303	ARG	1	0.860	0.919	52.352	0.009	0.009	0.000	0.000	0.000	0.000
305	A	304	ARG	1	0.821	0.899	54.707	0.003	0.003	0.000	0.000	0.000	0.000
306	A	305	SER	0	-0.075	-0.060	55.857	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	306	PRO	0	0.146	0.065	57.884	0.000	0.000	0.000	0.000	0.000	0.000
308	A	307	ALA	0	-0.092	-0.030	58.590	0.000	0.000	0.000	0.000	0.000	0.000
309	A	308	GLN	0	0.035	0.001	53.008	0.001	0.001	0.000	0.000	0.000	0.000
310	A	309	GLU	-1	-0.726	-0.833	57.037	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	310	LYS	1	0.938	0.958	59.157	0.004	0.004	0.000	0.000	0.000	0.000
312	A	311	LYS	1	0.915	0.965	55.019	0.004	0.004	0.000	0.000	0.000	0.000
313	A	312	LEU	0	-0.039	-0.040	52.495	0.000	0.000	0.000	0.000	0.000	0.000
314	A	313	LYS	1	0.903	0.967	56.918	0.001	0.001	0.000	0.000	0.000	0.000
315	A	314	LYS	1	0.998	1.012	51.885	0.000	0.000	0.000	0.000	0.000	0.000
316	A	315	PRO	0	0.012	0.010	58.552	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	316	GLN	0	0.006	-0.008	56.850	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	317	VAL	0	-0.071	-0.045	53.423	0.000	0.000	0.000	0.000	0.000	0.000
319	A	318	TYR	0	0.052	0.020	52.892	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	319	LEU	0	-0.033	-0.026	49.796	0.000	0.000	0.000	0.000	0.000	0.000
321	A	320	PRO	0	0.088	0.073	46.624	0.000	0.000	0.000	0.000	0.000	0.000
322	A	321	ARG	1	0.838	0.904	49.352	0.009	0.009	0.000	0.000	0.000	0.000
323	A	322	GLU	-1	-0.928	-0.962	48.206	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	323	HIS	0	-0.049	-0.036	46.299	0.001	0.001	0.000	0.000	0.000	0.000
325	A	324	ASP	-1	-0.885	-0.944	50.081	-0.016	-0.016	0.000	0.000	0.000	0.000
326	A	325	PRO	0	0.050	0.023	49.310	0.000	0.000	0.000	0.000	0.000	0.000
327	A	326	THR	0	-0.044	-0.012	51.658	0.000	0.000	0.000	0.000	0.000	0.000
328	A	327	ARG	1	0.784	0.897	54.908	0.013	0.013	0.000	0.000	0.000	0.000
329	A	328	SER	0	0.041	0.028	54.034	0.000	0.000	0.000	0.000	0.000	0.000
330	A	329	ALA	0	0.058	0.019	51.483	0.001	0.001	0.000	0.000	0.000	0.000
331	A	330	TRP	0	-0.023	-0.014	53.464	0.001	0.001	0.000	0.000	0.000	0.000
332	A	331	ARG	1	0.809	0.885	56.483	0.014	0.014	0.000	0.000	0.000	0.000
333	A	332	GLY	0	-0.032	-0.002	56.546	0.001	0.001	0.000	0.000	0.000	0.000
334	A	333	LEU	0	0.044	0.009	56.011	0.000	0.000	0.000	0.000	0.000	0.000
335	A	334	GLY	0	-0.022	0.010	57.419	0.001	0.001	0.000	0.000	0.000	0.000
336	A	335	ALA	0	-0.038	-0.017	55.496	0.001	0.001	0.000	0.000	0.000	0.000
337	A	336	LEU	0	0.038	0.017	51.084	0.001	0.001	0.000	0.000	0.000	0.000
338	A	337	VAL	0	0.008	0.014	54.419	0.000	0.000	0.000	0.000	0.000	0.000
339	A	338	ALA	0	0.029	-0.013	56.979	0.001	0.001	0.000	0.000	0.000	0.000
340	A	339	GLY	0	-0.014	0.027	56.881	0.001	0.001	0.000	0.000	0.000	0.000
341	A	340	GLU	-1	-0.886	-0.945	57.779	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	341	ALA	0	0.016	-0.016	58.604	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	342	SER	0	-0.005	-0.017	60.639	0.000	0.000	0.000	0.000	0.000	0.000
344	A	343	GLY	0	-0.017	-0.042	62.402	0.000	0.000	0.000	0.000	0.000	0.000
345	A	344	ALA	0	0.032	0.006	62.682	0.000	0.000	0.000	0.000	0.000	0.000
346	A	345	GLU	-1	-0.893	-0.966	63.744	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	346	GLN	0	-0.028	0.012	66.693	0.000	0.000	0.000	0.000	0.000	0.000
348	A	347	ARG	1	0.812	0.950	60.325	0.007	0.007	0.000	0.000	0.000	0.000
349	A	348	GLY	0	0.027	0.033	62.850	0.000	0.000	0.000	0.000	0.000	0.000
350	A	349	GLU	-1	-0.813	-0.911	58.413	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	350	ALA	0	0.021	0.020	58.960	0.000	0.000	0.000	0.000	0.000	0.000
352	A	351	ALA	0	0.042	0.016	58.343	0.000	0.000	0.000	0.000	0.000	0.000
353	A	352	ALA	0	-0.016	-0.023	57.288	0.000	0.000	0.000	0.000	0.000	0.000
354	A	353	ILE	0	-0.011	0.005	53.266	0.000	0.000	0.000	0.000	0.000	0.000
355	A	354	VAL	0	-0.059	-0.011	53.369	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	355	ARG	1	0.938	0.993	53.122	0.005	0.005	0.000	0.000	0.000	0.000
357	A	356	PRO	0	0.001	0.012	48.353	0.001	0.001	0.000	0.000	0.000	0.000
358	A	357	ARG	1	0.856	0.939	47.130	0.003	0.003	0.000	0.000	0.000	0.000
359	A	358	ILE	0	0.040	0.042	43.207	0.000	0.000	0.000	0.000	0.000	0.000
360	A	359	LEU	0	-0.016	-0.014	46.947	0.000	0.000	0.000	0.000	0.000	0.000
361	A	360	ASP	-1	-0.858	-0.935	50.189	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	361	TRP	0	0.001	0.007	44.738	0.001	0.001	0.000	0.000	0.000	0.000
363	A	362	VAL	0	0.041	0.016	47.652	0.000	0.000	0.000	0.000	0.000	0.000
364	A	363	ALA	0	-0.031	-0.040	49.961	0.000	0.000	0.000	0.000	0.000	0.000
365	A	364	ARG	1	0.722	0.823	48.982	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	365	LEU	0	0.027	0.022	46.922	0.000	0.000	0.000	0.000	0.000	0.000
367	A	366	VAL	0	-0.058	-0.021	51.554	0.000	0.000	0.000	0.000	0.000	0.000
368	A	367	ASN	0	-0.037	-0.030	54.602	0.000	0.000	0.000	0.000	0.000	0.000
369	A	368	GLU	-1	-0.812	-0.874	52.308	0.001	0.001	0.000	0.000	0.000	0.000
370	A	369	GLY	0	-0.051	-0.011	55.562	0.000	0.000	0.000	0.000	0.000	0.000
371	A	370	PHE	0	-0.034	-0.011	49.785	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	371	LEU	0	-0.029	-0.012	48.740	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	372	PRO	0	-0.006	0.017	52.363	0.000	0.000	0.000	0.000	0.000	0.000
374	A	373	GLU	-1	-0.870	-0.961	55.009	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	374	ASP	-1	-1.022	-1.020	56.866	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	375	TYR	0	0.036	0.036	47.208	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	376	PHE	0	-0.030	-0.039	51.486	0.000	0.000	0.000	0.000	0.000	0.000
378	A	377	ILE	0	0.052	0.036	47.957	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	378	ARG	1	0.889	0.968	44.021	0.023	0.023	0.000	0.000	0.000	0.000
380	A	379	THR	0	0.010	0.004	46.933	0.000	0.000	0.000	0.000	0.000	0.000
381	A	380	ARG	1	0.818	0.903	39.594	0.028	0.028	0.000	0.000	0.000	0.000
382	A	381	LEU	0	-0.059	-0.037	45.769	0.001	0.001	0.000	0.000	0.000	0.000
383	A	382	ILE	0	0.018	0.001	40.430	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	383	GLY	0	0.021	0.006	42.950	0.002	0.002	0.000	0.000	0.000	0.000
385	A	384	VAL	0	-0.020	-0.004	40.171	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	385	SER	0	0.026	0.024	43.432	0.002	0.002	0.000	0.000	0.000	0.000
387	A	386	TYR	0	-0.007	-0.019	39.162	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	387	GLY	0	0.070	0.031	45.475	0.001	0.001	0.000	0.000	0.000	0.000
389	A	388	THR	0	-0.035	-0.034	47.485	0.002	0.002	0.000	0.000	0.000	0.000
390	A	389	GLN	0	-0.039	-0.022	47.337	0.001	0.001	0.000	0.000	0.000	0.000
391	A	390	GLN	0	0.019	-0.001	44.971	0.000	0.000	0.000	0.000	0.000	0.000
392	A	391	ALA	0	-0.025	-0.010	42.812	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	392	VAL	0	-0.022	-0.001	42.150	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	393	ILE	0	0.061	0.020	39.086	0.002	0.002	0.000	0.000	0.000	0.000
395	A	394	ASP	-1	-0.933	-0.947	43.041	-0.024	-0.024	0.000	0.000	0.000	0.000
396	A	395	GLU	-1	-0.945	-0.990	44.767	-0.025	-0.025	0.000	0.000	0.000	0.000
397	A	396	ILE	0	-0.006	0.000	39.533	0.001	0.001	0.000	0.000	0.000	0.000
398	A	397	VAL	0	-0.046	-0.016	43.863	0.000	0.000	0.000	0.000	0.000	0.000
399	A	398	ASP	-1	-0.855	-0.952	43.066	-0.028	-0.028	0.000	0.000	0.000	0.000
400	A	399	ASP	-1	-0.744	-0.859	45.171	-0.019	-0.019	0.000	0.000	0.000	0.000
401	A	400	HIS	0	-0.014	-0.012	46.847	0.001	0.001	0.000	0.000	0.000	0.000
402	A	401	VAL	0	-0.023	-0.013	48.973	0.000	0.000	0.000	0.000	0.000	0.000
403	A	402	ALA	0	-0.020	-0.014	51.509	0.000	0.000	0.000	0.000	0.000	0.000
404	A	403	MET	0	-0.075	-0.034	52.377	0.001	0.001	0.000	0.000	0.000	0.000
405	A	404	ALA	0	0.072	0.047	53.480	0.000	0.000	0.000	0.000	0.000	0.000
406	A	405	VAL	0	0.044	0.019	51.986	0.000	0.000	0.000	0.000	0.000	0.000
407	A	406	VAL	0	0.068	0.041	54.865	0.000	0.000	0.000	0.000	0.000	0.000
408	A	407	LEU	0	-0.059	-0.022	57.060	0.001	0.001	0.000	0.000	0.000	0.000
409	A	408	LEU	0	-0.062	-0.042	52.420	0.000	0.000	0.000	0.000	0.000	0.000
410	A	409	HIS	0	0.017	0.021	56.813	0.000	0.000	0.000	0.000	0.000	0.000
411	A	410	GLU	-1	-0.861	-0.936	58.761	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	411	ARG	1	0.897	0.943	58.019	0.003	0.003	0.000	0.000	0.000	0.000
413	A	412	ASP	-1	-0.905	-0.947	61.699	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	413	SER	0	-0.093	-0.064	65.178	0.000	0.000	0.000	0.000	0.000	0.000
415	A	414	GLY	0	0.071	0.039	65.393	0.000	0.000	0.000	0.000	0.000	0.000
416	A	415	LEU	0	0.023	0.000	62.964	0.000	0.000	0.000	0.000	0.000	0.000
417	A	416	GLY	0	0.060	0.030	61.328	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	417	ARG	1	0.795	0.906	62.214	0.005	0.005	0.000	0.000	0.000	0.000
419	A	418	THR	0	-0.035	-0.028	65.340	0.000	0.000	0.000	0.000	0.000	0.000
420	A	419	ALA	0	0.046	0.020	61.204	0.000	0.000	0.000	0.000	0.000	0.000
421	A	420	ILE	0	0.021	0.012	61.306	0.000	0.000	0.000	0.000	0.000	0.000
422	A	421	LYS	1	0.926	0.954	63.320	0.006	0.006	0.000	0.000	0.000	0.000
423	A	422	ALA	0	0.004	0.017	64.438	0.000	0.000	0.000	0.000	0.000	0.000
424	A	423	VAL	0	-0.010	0.008	60.671	0.000	0.000	0.000	0.000	0.000	0.000
425	A	424	GLU	-1	-0.925	-0.960	63.951	-0.007	-0.007	0.000	0.000	0.000	0.000
426	A	425	ASP	-1	-0.830	-0.905	66.752	-0.008	-0.008	0.000	0.000	0.000	0.000
427	A	426	ALA	0	0.008	0.001	64.589	0.000	0.000	0.000	0.000	0.000	0.000
428	A	427	GLU	-1	-0.834	-0.926	62.544	-0.011	-0.011	0.000	0.000	0.000	0.000
429	A	428	LYS	1	0.927	0.969	66.467	0.007	0.007	0.000	0.000	0.000	0.000
430	A	429	ALA	0	0.005	0.012	69.317	0.000	0.000	0.000	0.000	0.000	0.000
431	A	430	VAL	0	0.006	0.001	65.318	0.000	0.000	0.000	0.000	0.000	0.000
432	A	431	THR	0	-0.064	-0.032	68.621	0.000	0.000	0.000	0.000	0.000	0.000
433	A	432	VAL	0	-0.005	0.007	70.567	0.000	0.000	0.000	0.000	0.000	0.000
434	A	433	LEU	0	-0.019	-0.001	68.546	0.000	0.000	0.000	0.000	0.000	0.000
435	A	434	GLY	0	0.004	-0.013	70.581	0.000	0.000	0.000	0.000	0.000	0.000
436	A	435	GLY	0	-0.081	-0.045	71.146	0.000	0.000	0.000	0.000	0.000	0.000
437	A	436	LEU	0	0.067	0.037	74.681	0.000	0.000	0.000	0.000	0.000	0.000
438	A	437	ALA	0	0.044	0.031	71.706	0.000	0.000	0.000	0.000	0.000	0.000
439	A	438	ALA	0	-0.072	-0.029	73.638	0.000	0.000	0.000	0.000	0.000	0.000
440	A	439	ASP	-1	-0.913	-0.965	75.334	-0.009	-0.009	0.000	0.000	0.000	0.000
441	A	440	LEU	0	-0.012	-0.004	75.906	0.000	0.000	0.000	0.000	0.000	0.000
442	A	441	ALA	0	-0.005	0.008	74.746	0.000	0.000	0.000	0.000	0.000	0.000
443	A	442	LYS	1	0.930	0.958	76.785	0.009	0.009	0.000	0.000	0.000	0.000
444	A	443	ALA	0	-0.036	0.004	79.837	0.000	0.000	0.000	0.000	0.000	0.000
445	A	444	ALA	0	0.020	0.001	78.650	0.000	0.000	0.000	0.000	0.000	0.000
446	A	445	GLY	0	-0.057	-0.027	80.004	0.000	0.000	0.000	0.000	0.000	0.000
447	A	446	ALA	0	-0.025	0.007	75.111	0.000	0.000	0.000	0.000	0.000	0.000
448	A	447	ASP	-1	-0.805	-0.912	72.359	-0.011	-0.011	0.000	0.000	0.000	0.000
449	A	448	PRO	0	-0.024	-0.046	73.647	0.000	0.000	0.000	0.000	0.000	0.000
450	A	449	GLU	-1	-0.931	-0.964	68.098	-0.012	-0.012	0.000	0.000	0.000	0.000
451	A	450	THR	0	0.036	0.015	65.745	0.000	0.000	0.000	0.000	0.000	0.000
452	A	451	PRO	0	0.006	0.020	67.673	0.000	0.000	0.000	0.000	0.000	0.000
453	A	452	ARG	1	0.941	0.952	68.814	0.010	0.010	0.000	0.000	0.000	0.000
454	A	453	ALA	0	-0.022	-0.019	64.494	0.000	0.000	0.000	0.000	0.000	0.000
455	A	454	ALA	0	0.067	0.046	64.686	0.000	0.000	0.000	0.000	0.000	0.000
456	A	455	ALA	0	-0.019	-0.011	65.384	0.000	0.000	0.000	0.000	0.000	0.000
457	A	456	ARG	1	0.907	0.950	63.835	0.012	0.012	0.000	0.000	0.000	0.000
458	A	457	ASP	-1	-0.842	-0.898	61.130	-0.016	-0.016	0.000	0.000	0.000	0.000
459	A	458	ARG	1	0.781	0.824	62.424	0.015	0.015	0.000	0.000	0.000	0.000
460	A	459	GLY	0	-0.009	-0.011	64.423	0.000	0.000	0.000	0.000	0.000	0.000
461	A	460	PHE	0	-0.019	-0.038	60.789	0.000	0.000	0.000	0.000	0.000	0.000
462	A	461	GLY	0	0.029	0.032	59.941	0.000	0.000	0.000	0.000	0.000	0.000
463	A	462	MET	0	-0.051	-0.041	60.803	0.000	0.000	0.000	0.000	0.000	0.000
464	A	463	LEU	0	-0.034	-0.017	63.411	0.000	0.000	0.000	0.000	0.000	0.000
465	A	464	ASP	-1	-0.812	-0.875	56.374	-0.017	-0.017	0.000	0.000	0.000	0.000
466	A	465	GLY	0	0.077	0.031	58.080	0.000	0.000	0.000	0.000	0.000	0.000
467	A	466	PRO	0	-0.035	-0.052	59.132	0.000	0.000	0.000	0.000	0.000	0.000
468	A	467	PHE	0	0.051	0.008	59.214	0.001	0.001	0.000	0.000	0.000	0.000
469	A	468	ARG	1	0.800	0.906	52.059	0.019	0.019	0.000	0.000	0.000	0.000
470	A	469	THR	0	-0.069	-0.028	57.959	0.000	0.000	0.000	0.000	0.000	0.000
471	A	470	TRP	0	-0.024	-0.021	59.532	0.000	0.000	0.000	0.000	0.000	0.000
472	A	471	LEU	0	-0.016	-0.010	56.621	0.001	0.001	0.000	0.000	0.000	0.000
473	A	472	ALA	0	0.049	0.018	56.809	0.000	0.000	0.000	0.000	0.000	0.000
474	A	473	THR	0	-0.112	-0.039	58.430	0.000	0.000	0.000	0.000	0.000	0.000
475	A	474	LEU	0	-0.082	-0.028	60.802	0.001	0.001	0.000	0.000	0.000	0.000
476	A	475	ALA	0	0.083	0.033	60.057	0.000	0.000	0.000	0.000	0.000	0.000
477	A	476	PRO	0	0.079	0.038	60.059	0.000	0.000	0.000	0.000	0.000	0.000
478	A	477	GLY	0	-0.021	0.001	63.170	0.000	0.000	0.000	0.000	0.000	0.000
479	A	478	THR	0	-0.102	-0.037	64.681	0.000	0.000	0.000	0.000	0.000	0.000
480	A	479	ASP	-1	-0.767	-0.906	67.220	-0.006	-0.006	0.000	0.000	0.000	0.000
481	A	480	ALA	0	0.050	0.020	69.154	0.000	0.000	0.000	0.000	0.000	0.000
482	A	481	THR	0	-0.031	-0.024	70.161	0.000	0.000	0.000	0.000	0.000	0.000
483	A	482	GLU	-1	-0.891	-0.933	70.189	-0.009	-0.009	0.000	0.000	0.000	0.000
484	A	483	ARG	1	0.942	0.957	65.856	0.009	0.009	0.000	0.000	0.000	0.000
485	A	484	ARG	1	0.882	0.945	68.970	0.007	0.007	0.000	0.000	0.000	0.000
486	A	485	ARG	1	0.946	0.961	70.330	0.007	0.007	0.000	0.000	0.000	0.000
487	A	486	ALA	0	-0.010	0.014	69.197	0.000	0.000	0.000	0.000	0.000	0.000
488	A	487	TRP	0	-0.039	-0.006	64.163	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	488	GLN	0	0.062	0.013	68.749	0.000	0.000	0.000	0.000	0.000	0.000
490	A	489	GLN	0	-0.055	-0.037	71.608	0.000	0.000	0.000	0.000	0.000	0.000
491	A	490	LYS	1	0.953	0.991	65.981	0.013	0.013	0.000	0.000	0.000	0.000
492	A	491	ALA	0	0.050	0.022	68.324	0.000	0.000	0.000	0.000	0.000	0.000
493	A	492	HIS	0	0.020	0.006	69.415	0.000	0.000	0.000	0.000	0.000	0.000
494	A	493	ARG	1	0.891	0.944	71.702	0.011	0.011	0.000	0.000	0.000	0.000
495	A	494	ILE	0	0.019	0.010	66.138	0.000	0.000	0.000	0.000	0.000	0.000
496	A	495	ILE	0	0.035	0.008	68.184	0.000	0.000	0.000	0.000	0.000	0.000
497	A	496	SER	0	-0.049	-0.016	70.982	0.000	0.000	0.000	0.000	0.000	0.000
498	A	497	ASP	-1	-0.858	-0.937	71.542	-0.012	-0.012	0.000	0.000	0.000	0.000
499	A	498	LEU	0	-0.019	-0.005	67.021	0.000	0.000	0.000	0.000	0.000	0.000
500	A	499	GLY	0	0.025	0.000	71.120	0.000	0.000	0.000	0.000	0.000	0.000
501	A	500	ARG	1	0.876	0.940	74.208	0.011	0.011	0.000	0.000	0.000	0.000
502	A	501	GLN	0	-0.013	-0.002	69.344	0.000	0.000	0.000	0.000	0.000	0.000
503	A	502	LEU	0	0.000	0.009	70.228	0.000	0.000	0.000	0.000	0.000	0.000
504	A	503	VAL	0	0.022	-0.003	73.783	0.000	0.000	0.000	0.000	0.000	0.000
505	A	504	ALA	0	-0.049	-0.023	75.725	0.000	0.000	0.000	0.000	0.000	0.000
506	A	505	GLU	-1	-0.715	-0.807	70.913	-0.014	-0.014	0.000	0.000	0.000	0.000
507	A	506	ALA	0	-0.059	-0.016	75.151	0.000	0.000	0.000	0.000	0.000	0.000
508	A	507	GLY	0	-0.059	-0.036	77.700	0.000	0.000	0.000	0.000	0.000	0.000
509	A	508	GLU	-1	-0.922	-0.962	74.744	-0.014	-0.014	0.000	0.000	0.000	0.000
510	A	509	ALA	0	0.012	0.004	76.535	0.000	0.000	0.000	0.000	0.000	0.000
511	A	510	ALA	0	-0.028	-0.026	78.562	0.000	0.000	0.000	0.000	0.000	0.000
512	A	511	TRP	0	-0.042	-0.020	82.142	0.001	0.001	0.000	0.000	0.000	0.000
513	A	512	ASN	0	-0.058	-0.037	79.241	0.000	0.000	0.000	0.000	0.000	0.000
514	A	513	GLY	0	0.076	0.050	79.749	0.000	0.000	0.000	0.000	0.000	0.000
515	A	514	ARG	1	0.794	0.874	80.493	0.011	0.011	0.000	0.000	0.000	0.000
516	A	515	VAL	0	0.073	0.045	84.030	0.000	0.000	0.000	0.000	0.000	0.000
517	A	516	ILE	0	0.008	0.008	87.223	0.000	0.000	0.000	0.000	0.000	0.000
518	A	517	LYS	1	0.955	0.978	89.825	0.009	0.009	0.000	0.000	0.000	0.000
519	A	518	GLY	0	-0.028	-0.003	91.373	0.000	0.000	0.000	0.000	0.000	0.000
520	A	519	LYS	1	1.016	0.984	86.561	0.009	0.009	0.000	0.000	0.000	0.000
521	A	520	ASN	0	-0.013	0.002	85.596	0.000	0.000	0.000	0.000	0.000	0.000
522	A	521	THR	0	0.051	0.019	86.407	0.000	0.000	0.000	0.000	0.000	0.000
523	A	522	ASP	-1	-0.850	-0.928	87.132	-0.008	-0.008	0.000	0.000	0.000	0.000
524	A	523	VAL	0	-0.004	0.027	82.168	0.000	0.000	0.000	0.000	0.000	0.000
525	A	524	TRP	0	0.002	0.013	83.313	0.000	0.000	0.000	0.000	0.000	0.000
526	A	525	LEU	0	-0.020	0.000	85.613	0.000	0.000	0.000	0.000	0.000	0.000
527	A	526	ASN	0	-0.039	-0.046	85.136	0.000	0.000	0.000	0.000	0.000	0.000
528	A	527	ALA	0	0.040	0.035	81.374	0.000	0.000	0.000	0.000	0.000	0.000
529	A	528	SER	0	-0.022	-0.003	82.381	0.000	0.000	0.000	0.000	0.000	0.000
530	A	529	ARG	1	0.928	0.940	84.552	0.008	0.008	0.000	0.000	0.000	0.000
531	A	530	ALA	0	0.001	-0.002	80.409	0.000	0.000	0.000	0.000	0.000	0.000
532	A	531	ASP	-1	-0.783	-0.869	80.267	-0.010	-0.010	0.000	0.000	0.000	0.000
533	A	532	LEU	0	-0.043	-0.038	81.202	0.000	0.000	0.000	0.000	0.000	0.000
534	A	533	LYS	1	0.914	0.962	81.488	0.008	0.008	0.000	0.000	0.000	0.000
535	A	534	PHE	0	0.049	0.034	74.138	0.000	0.000	0.000	0.000	0.000	0.000
536	A	535	ARG	1	0.830	0.910	78.679	0.009	0.009	0.000	0.000	0.000	0.000
537	A	536	ALA	0	-0.037	-0.018	79.913	0.000	0.000	0.000	0.000	0.000	0.000
538	A	537	GLU	-1	-0.857	-0.933	77.427	-0.007	-0.007	0.000	0.000	0.000	0.000
539	A	538	LEU	0	-0.003	0.012	73.251	0.000	0.000	0.000	0.000	0.000	0.000
540	A	539	LYS	1	0.875	0.928	76.820	0.008	0.008	0.000	0.000	0.000	0.000
541	A	540	LYS	1	0.877	0.951	79.294	0.007	0.007	0.000	0.000	0.000	0.000
542	A	541	GLU	-1	-0.885	-0.946	74.126	-0.007	-0.007	0.000	0.000	0.000	0.000
543	A	542	LEU	0	-0.057	-0.017	71.605	0.000	0.000	0.000	0.000	0.000	0.000
544	A	543	PRO	0	0.007	0.015	75.336	0.000	0.000	0.000	0.000	0.000	0.000
545	A	544	MET	0	-0.078	-0.052	73.843	0.000	0.000	0.000	0.000	0.000	0.000
546	A	545	ALA	0	0.012	0.024	75.101	0.000	0.000	0.000	0.000	0.000	0.000
547	A	546	THR	0	-0.011	-0.005	76.912	0.000	0.000	0.000	0.000	0.000	0.000
548	A	547	SER	0	-0.088	-0.031	78.782	0.000	0.000	0.000	0.000	0.000	0.000
549	A	548	NME	0	0.002	0.006	76.844	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:0:ACE )