FMO DATABASE

FMODB ID: 8N24Y

Calculation Name: 3K1D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K1D

Chain ID: A

ChEMBL ID:

UniProt ID: P9WN45

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	722
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17356821.149576
FMO2-HF: Nuclear repulsion	17075086.722922
FMO2-HF: Total energy	-281734.426654
FMO2-MP2: Total energy	-282565.556665

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:10:GLU)

Summations of interaction energy for fragment #1(A:10:GLU)

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.
232.083	236.973	0.164	-2.249	-2.804	0

Interaction energy analysis for fragmet #1(A:10:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.913 / q_NPA : -0.966

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	12	LEU	0	-0.023	-0.007	3.563	-8.686	-5.498	-0.019	-1.638	-1.530	0.004
4	A	13	ALA	0	0.011	-0.015	4.419	-5.729	-5.488	-0.001	-0.017	-0.223	0.000
5	A	14	PRO	0	-0.022	-0.002	4.686	4.752	4.742	-0.001	-0.006	0.018	0.000
6	A	15	GLU	-1	-0.839	-0.913	3.057	66.088	67.559	0.185	-0.588	-1.069	-0.004
7	A	16	PRO	0	0.028	0.003	5.450	-6.388	-6.388	0.000	0.000	0.000	0.000
8	A	17	ALA	0	-0.006	0.001	8.682	-3.018	-3.018	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.826	-0.912	9.347	20.315	20.315	0.000	0.000	0.000	0.000
10	A	19	MET	0	-0.008	0.004	9.646	-3.133	-3.133	0.000	0.000	0.000	0.000
11	A	20	ALA	0	0.006	-0.007	11.548	-1.884	-1.884	0.000	0.000	0.000	0.000
12	A	21	ARG	1	0.822	0.917	14.184	-19.721	-19.721	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.019	-0.011	13.459	-1.198	-1.198	0.000	0.000	0.000	0.000
14	A	23	VAL	0	-0.029	-0.009	15.175	-0.987	-0.987	0.000	0.000	0.000	0.000
15	A	24	ALA	0	-0.047	-0.012	17.619	-0.918	-0.918	0.000	0.000	0.000	0.000
16	A	25	GLY	0	0.043	0.027	19.320	-0.840	-0.840	0.000	0.000	0.000	0.000
17	A	26	THR	0	-0.079	-0.038	19.372	-0.326	-0.326	0.000	0.000	0.000	0.000
18	A	27	HIS	0	-0.021	-0.018	12.934	-0.837	-0.837	0.000	0.000	0.000	0.000
19	A	28	HIS	0	0.096	0.036	16.428	-0.318	-0.318	0.000	0.000	0.000	0.000
20	A	29	ASN	0	-0.027	-0.032	16.344	-1.224	-1.224	0.000	0.000	0.000	0.000
21	A	30	PRO	0	0.058	0.048	16.188	1.100	1.100	0.000	0.000	0.000	0.000
22	A	31	HIS	0	0.061	0.033	15.930	1.408	1.408	0.000	0.000	0.000	0.000
23	A	32	GLY	0	-0.029	-0.006	14.565	0.196	0.196	0.000	0.000	0.000	0.000
24	A	33	ILE	0	-0.044	-0.009	10.419	1.351	1.351	0.000	0.000	0.000	0.000
25	A	34	LEU	0	-0.036	-0.031	12.424	0.961	0.961	0.000	0.000	0.000	0.000
26	A	35	GLY	0	0.079	0.070	15.132	-0.378	-0.378	0.000	0.000	0.000	0.000
27	A	36	ALA	0	-0.017	-0.014	14.682	1.049	1.049	0.000	0.000	0.000	0.000
28	A	37	HIS	1	0.782	0.883	11.722	-20.300	-20.300	0.000	0.000	0.000	0.000
29	A	38	GLU	-1	-0.810	-0.912	11.939	17.652	17.652	0.000	0.000	0.000	0.000
30	A	39	TYR	0	-0.038	-0.008	7.169	0.390	0.390	0.000	0.000	0.000	0.000
31	A	40	ASP	-1	-1.011	-0.984	9.518	23.732	23.732	0.000	0.000	0.000	0.000
32	A	41	ASP	-1	-0.914	-0.991	11.069	16.501	16.501	0.000	0.000	0.000	0.000
33	A	42	HIS	0	-0.003	0.018	6.262	-2.416	-2.416	0.000	0.000	0.000	0.000
34	A	43	THR	0	0.006	0.012	10.768	1.071	1.071	0.000	0.000	0.000	0.000
35	A	44	VAL	0	-0.051	-0.016	7.372	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	45	ILE	0	0.026	0.006	10.616	-0.766	-0.766	0.000	0.000	0.000	0.000
37	A	46	ARG	1	0.825	0.898	7.102	-27.927	-27.927	0.000	0.000	0.000	0.000
38	A	47	ALA	0	-0.012	-0.003	13.417	-1.244	-1.244	0.000	0.000	0.000	0.000
39	A	48	PHE	0	0.016	-0.002	16.039	0.751	0.751	0.000	0.000	0.000	0.000
40	A	49	ARG	1	0.964	0.974	17.567	-14.469	-14.469	0.000	0.000	0.000	0.000
41	A	50	PRO	0	0.030	0.011	19.815	0.057	0.057	0.000	0.000	0.000	0.000
42	A	51	HIS	0	-0.021	-0.009	21.165	-0.178	-0.178	0.000	0.000	0.000	0.000
43	A	52	ALA	0	0.016	0.033	20.533	-0.558	-0.558	0.000	0.000	0.000	0.000
44	A	53	VAL	0	-0.042	-0.020	21.843	0.293	0.293	0.000	0.000	0.000	0.000
45	A	54	GLU	-1	-0.948	-0.990	20.478	12.931	12.931	0.000	0.000	0.000	0.000
46	A	55	VAL	0	-0.021	-0.006	17.862	-0.282	-0.282	0.000	0.000	0.000	0.000
47	A	56	VAL	0	-0.011	-0.015	18.379	-0.446	-0.446	0.000	0.000	0.000	0.000
48	A	57	ALA	0	0.015	0.017	17.490	-0.341	-0.341	0.000	0.000	0.000	0.000
49	A	58	LEU	0	-0.094	-0.049	19.625	-0.309	-0.309	0.000	0.000	0.000	0.000
50	A	59	VAL	0	0.094	0.040	19.108	-0.095	-0.095	0.000	0.000	0.000	0.000
51	A	60	GLY	0	0.080	0.043	22.466	-0.138	-0.138	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.850	0.914	25.705	-9.536	-9.536	0.000	0.000	0.000	0.000
53	A	62	ASP	-1	-0.886	-0.919	22.322	11.455	11.455	0.000	0.000	0.000	0.000
54	A	63	ARG	1	0.844	0.910	22.601	-10.906	-10.906	0.000	0.000	0.000	0.000
55	A	64	PHE	0	0.031	-0.019	15.951	0.428	0.428	0.000	0.000	0.000	0.000
56	A	65	SER	0	0.033	0.002	16.346	0.524	0.524	0.000	0.000	0.000	0.000
57	A	66	LEU	0	-0.032	0.013	16.406	0.165	0.165	0.000	0.000	0.000	0.000
58	A	67	GLN	0	-0.017	-0.025	13.712	-0.116	-0.116	0.000	0.000	0.000	0.000
59	A	68	HIS	0	-0.047	-0.051	12.500	-0.805	-0.805	0.000	0.000	0.000	0.000
60	A	69	LEU	0	0.017	0.031	8.149	-0.213	-0.213	0.000	0.000	0.000	0.000
61	A	70	ASP	-1	-0.822	-0.922	10.525	27.953	27.953	0.000	0.000	0.000	0.000
62	A	71	SER	0	-0.059	-0.026	12.576	-1.593	-1.593	0.000	0.000	0.000	0.000
63	A	72	GLY	0	0.038	0.014	15.932	-0.855	-0.855	0.000	0.000	0.000	0.000
64	A	73	LEU	0	-0.057	-0.017	10.673	-0.784	-0.784	0.000	0.000	0.000	0.000
65	A	74	PHE	0	0.025	0.026	13.351	0.444	0.444	0.000	0.000	0.000	0.000
66	A	75	ALA	0	-0.013	-0.026	9.322	0.112	0.112	0.000	0.000	0.000	0.000
67	A	76	VAL	0	-0.012	0.004	11.261	-0.237	-0.237	0.000	0.000	0.000	0.000
68	A	77	ALA	0	-0.056	-0.037	8.201	0.297	0.297	0.000	0.000	0.000	0.000
69	A	78	LEU	0	-0.025	-0.006	9.751	-1.184	-1.184	0.000	0.000	0.000	0.000
70	A	79	PRO	0	-0.007	-0.024	12.030	0.163	0.163	0.000	0.000	0.000	0.000
71	A	80	PHE	0	-0.029	0.004	13.408	-0.384	-0.384	0.000	0.000	0.000	0.000
72	A	81	VAL	0	0.085	0.057	15.318	0.661	0.661	0.000	0.000	0.000	0.000
73	A	82	ASP	-1	-0.899	-0.939	17.250	12.459	12.459	0.000	0.000	0.000	0.000
74	A	83	LEU	0	-0.089	-0.039	17.200	0.008	0.008	0.000	0.000	0.000	0.000
75	A	84	ILE	0	-0.069	-0.061	20.173	-0.682	-0.682	0.000	0.000	0.000	0.000
76	A	85	ASP	-1	-0.787	-0.885	22.670	10.886	10.886	0.000	0.000	0.000	0.000
77	A	86	TYR	0	-0.014	-0.016	18.815	0.447	0.447	0.000	0.000	0.000	0.000
78	A	87	ARG	1	0.886	0.950	22.474	-10.725	-10.725	0.000	0.000	0.000	0.000
79	A	88	LEU	0	0.005	0.007	18.670	0.368	0.368	0.000	0.000	0.000	0.000
80	A	89	GLN	0	0.013	0.009	22.162	-0.581	-0.581	0.000	0.000	0.000	0.000
81	A	90	VAL	0	0.005	0.024	22.169	0.242	0.242	0.000	0.000	0.000	0.000
82	A	91	THR	0	0.055	0.029	23.888	-0.727	-0.727	0.000	0.000	0.000	0.000
83	A	92	TYR	0	0.027	-0.001	24.576	0.494	0.494	0.000	0.000	0.000	0.000
84	A	93	GLU	-1	-0.926	-0.967	27.563	10.537	10.537	0.000	0.000	0.000	0.000
85	A	94	GLY	0	-0.062	-0.022	30.162	-0.150	-0.150	0.000	0.000	0.000	0.000
86	A	95	CYS	0	-0.041	-0.015	31.218	-0.393	-0.393	0.000	0.000	0.000	0.000
87	A	96	GLU	-1	-0.969	-0.986	31.100	8.843	8.843	0.000	0.000	0.000	0.000
88	A	97	PRO	0	-0.022	-0.018	27.136	0.045	0.045	0.000	0.000	0.000	0.000
89	A	98	HIS	0	0.054	0.032	27.517	-0.370	-0.370	0.000	0.000	0.000	0.000
90	A	99	THR	0	-0.112	-0.055	26.568	0.338	0.338	0.000	0.000	0.000	0.000
91	A	100	VAL	0	0.034	0.032	25.907	-0.360	-0.360	0.000	0.000	0.000	0.000
92	A	101	ALA	0	0.026	0.013	24.961	0.452	0.452	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.806	-0.917	19.497	15.063	15.063	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.059	0.020	22.766	-0.081	-0.081	0.000	0.000	0.000	0.000
95	A	104	TYR	0	-0.092	-0.057	18.661	-0.136	-0.136	0.000	0.000	0.000	0.000
96	A	105	ARG	1	0.889	0.950	19.643	-11.678	-11.678	0.000	0.000	0.000	0.000
97	A	106	PHE	0	-0.057	-0.025	21.322	-0.305	-0.305	0.000	0.000	0.000	0.000
98	A	107	LEU	0	0.010	0.001	23.277	0.379	0.379	0.000	0.000	0.000	0.000
99	A	108	PRO	0	-0.022	-0.023	24.269	-0.176	-0.176	0.000	0.000	0.000	0.000
100	A	109	THR	0	-0.086	-0.064	26.811	-0.408	-0.408	0.000	0.000	0.000	0.000
101	A	110	LEU	0	0.016	0.002	29.914	-0.346	-0.346	0.000	0.000	0.000	0.000
102	A	111	GLY	0	0.020	0.015	30.605	0.254	0.254	0.000	0.000	0.000	0.000
103	A	112	GLU	-1	-0.893	-0.968	29.349	10.262	10.262	0.000	0.000	0.000	0.000
104	A	113	VAL	0	-0.033	-0.018	32.737	-0.132	-0.132	0.000	0.000	0.000	0.000
105	A	114	ASP	-1	-0.836	-0.915	35.548	8.052	8.052	0.000	0.000	0.000	0.000
106	A	115	LEU	0	0.015	-0.002	30.137	-0.130	-0.130	0.000	0.000	0.000	0.000
107	A	116	HIS	0	-0.042	-0.007	34.523	0.131	0.131	0.000	0.000	0.000	0.000
108	A	117	LEU	0	-0.014	-0.012	36.488	-0.162	-0.162	0.000	0.000	0.000	0.000
109	A	118	PHE	0	0.002	0.001	34.668	-0.131	-0.131	0.000	0.000	0.000	0.000
110	A	119	ALA	0	0.009	0.017	35.262	-0.093	-0.093	0.000	0.000	0.000	0.000
111	A	120	GLU	-1	-0.896	-0.936	37.227	7.309	7.309	0.000	0.000	0.000	0.000
112	A	121	GLY	0	-0.066	-0.035	40.356	-0.195	-0.195	0.000	0.000	0.000	0.000
113	A	122	ARG	1	0.809	0.891	42.212	-7.280	-7.280	0.000	0.000	0.000	0.000
114	A	123	HIS	0	-0.040	-0.021	39.286	-0.221	-0.221	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.861	-0.947	42.948	6.302	6.302	0.000	0.000	0.000	0.000
116	A	125	ARG	1	0.933	0.959	43.755	-6.782	-6.782	0.000	0.000	0.000	0.000
117	A	126	LEU	0	0.040	0.031	38.282	0.118	0.118	0.000	0.000	0.000	0.000
118	A	127	TRP	0	-0.023	0.000	39.832	0.196	0.196	0.000	0.000	0.000	0.000
119	A	128	GLU	-1	-0.934	-0.975	40.696	7.186	7.186	0.000	0.000	0.000	0.000
120	A	129	VAL	0	-0.041	-0.008	35.467	0.181	0.181	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.051	-0.030	34.335	0.315	0.315	0.000	0.000	0.000	0.000
122	A	131	GLY	0	0.045	0.035	35.248	-0.236	-0.236	0.000	0.000	0.000	0.000
123	A	132	ALA	0	-0.039	-0.023	34.744	0.281	0.281	0.000	0.000	0.000	0.000
124	A	133	HIS	0	0.009	0.002	35.419	-0.353	-0.353	0.000	0.000	0.000	0.000
125	A	134	PRO	0	0.026	0.007	35.505	0.313	0.313	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.882	0.946	33.538	-8.981	-8.981	0.000	0.000	0.000	0.000
127	A	136	SER	0	0.039	0.019	34.716	0.115	0.115	0.000	0.000	0.000	0.000
128	A	137	PHE	0	-0.029	-0.004	31.162	-0.110	-0.110	0.000	0.000	0.000	0.000
129	A	138	THR	0	-0.004	0.006	32.657	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	139	THR	0	-0.106	-0.050	27.843	0.202	0.202	0.000	0.000	0.000	0.000
131	A	140	ALA	0	0.010	0.005	27.665	-0.257	-0.257	0.000	0.000	0.000	0.000
132	A	141	ASP	-1	-0.961	-0.981	26.960	10.361	10.361	0.000	0.000	0.000	0.000
133	A	142	GLY	0	-0.013	-0.008	29.996	-0.240	-0.240	0.000	0.000	0.000	0.000
134	A	143	VAL	0	-0.061	-0.031	31.923	0.224	0.224	0.000	0.000	0.000	0.000
135	A	144	VAL	0	0.017	0.009	28.803	0.009	0.009	0.000	0.000	0.000	0.000
136	A	145	SER	0	0.007	-0.019	32.122	-0.090	-0.090	0.000	0.000	0.000	0.000
137	A	146	GLY	0	0.056	0.035	32.223	0.226	0.226	0.000	0.000	0.000	0.000
138	A	147	VAL	0	-0.046	0.003	32.247	-0.294	-0.294	0.000	0.000	0.000	0.000
139	A	148	SER	0	-0.089	-0.030	30.957	0.321	0.321	0.000	0.000	0.000	0.000
140	A	149	PHE	0	0.047	0.005	29.912	-0.302	-0.302	0.000	0.000	0.000	0.000
141	A	150	ALA	0	0.025	0.009	30.047	0.357	0.357	0.000	0.000	0.000	0.000
142	A	151	VAL	0	0.020	0.010	30.294	-0.345	-0.345	0.000	0.000	0.000	0.000
143	A	152	TRP	0	0.015	0.010	30.842	0.283	0.283	0.000	0.000	0.000	0.000
144	A	153	ALA	0	0.001	-0.016	29.808	-0.182	-0.182	0.000	0.000	0.000	0.000
145	A	154	PRO	0	0.014	0.015	28.976	0.461	0.461	0.000	0.000	0.000	0.000
146	A	155	ASN	0	-0.090	-0.039	28.039	0.516	0.516	0.000	0.000	0.000	0.000
147	A	156	ALA	0	0.012	0.017	27.330	0.139	0.139	0.000	0.000	0.000	0.000
148	A	157	LYS	1	0.851	0.914	22.596	-11.809	-11.809	0.000	0.000	0.000	0.000
149	A	158	GLY	0	0.037	0.013	22.051	0.731	0.731	0.000	0.000	0.000	0.000
150	A	159	VAL	0	0.005	0.018	23.700	-0.498	-0.498	0.000	0.000	0.000	0.000
151	A	160	SER	0	0.012	0.010	23.972	0.601	0.601	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.006	0.018	25.780	-0.451	-0.451	0.000	0.000	0.000	0.000
153	A	162	ILE	0	-0.069	-0.027	27.842	0.253	0.253	0.000	0.000	0.000	0.000
154	A	163	GLY	0	0.104	0.006	30.298	-0.290	-0.290	0.000	0.000	0.000	0.000
155	A	164	GLU	-1	-0.998	-0.977	32.974	8.950	8.950	0.000	0.000	0.000	0.000
156	A	165	PHE	0	0.060	0.026	27.811	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	166	ASN	0	0.003	0.026	26.923	0.200	0.200	0.000	0.000	0.000	0.000
158	A	167	GLY	0	-0.012	-0.005	30.011	0.146	0.146	0.000	0.000	0.000	0.000
159	A	168	TRP	0	-0.086	-0.050	32.514	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	169	ASN	0	-0.052	-0.034	28.620	-0.140	-0.140	0.000	0.000	0.000	0.000
161	A	170	GLY	0	0.022	0.026	26.537	0.305	0.305	0.000	0.000	0.000	0.000
162	A	171	HIS	0	0.003	-0.018	21.442	0.184	0.184	0.000	0.000	0.000	0.000
163	A	172	GLU	-1	-0.934	-0.974	21.016	12.941	12.941	0.000	0.000	0.000	0.000
164	A	173	ALA	0	0.032	0.037	22.095	0.064	0.064	0.000	0.000	0.000	0.000
165	A	174	PRO	0	-0.017	0.000	19.328	-0.457	-0.457	0.000	0.000	0.000	0.000
166	A	175	MET	0	-0.011	0.003	22.287	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	176	ARG	1	0.846	0.923	20.947	-12.323	-12.323	0.000	0.000	0.000	0.000
168	A	177	VAL	0	-0.007	0.019	22.423	-0.533	-0.533	0.000	0.000	0.000	0.000
169	A	178	LEU	0	0.010	0.000	23.368	0.503	0.503	0.000	0.000	0.000	0.000
170	A	179	GLY	0	0.033	0.044	24.041	-0.418	-0.418	0.000	0.000	0.000	0.000
171	A	180	PRO	0	-0.051	-0.055	25.239	0.044	0.044	0.000	0.000	0.000	0.000
172	A	181	SER	0	0.011	-0.012	27.595	-0.339	-0.339	0.000	0.000	0.000	0.000
173	A	182	GLY	0	0.016	0.012	28.300	-0.299	-0.299	0.000	0.000	0.000	0.000
174	A	183	VAL	0	0.017	0.010	29.403	-0.123	-0.123	0.000	0.000	0.000	0.000
175	A	184	TRP	0	-0.056	-0.034	22.258	0.699	0.699	0.000	0.000	0.000	0.000
176	A	185	GLU	-1	-0.749	-0.854	26.014	10.986	10.986	0.000	0.000	0.000	0.000
177	A	186	LEU	0	-0.011	-0.015	23.709	0.581	0.581	0.000	0.000	0.000	0.000
178	A	187	PHE	0	0.005	0.017	26.256	-0.487	-0.487	0.000	0.000	0.000	0.000
179	A	188	TRP	0	0.030	-0.004	23.589	0.580	0.580	0.000	0.000	0.000	0.000
180	A	189	PRO	0	-0.053	-0.040	26.440	-0.416	-0.416	0.000	0.000	0.000	0.000
181	A	190	ASP	-1	-0.877	-0.959	29.520	9.860	9.860	0.000	0.000	0.000	0.000
182	A	191	PHE	0	-0.059	-0.012	31.388	-0.082	-0.082	0.000	0.000	0.000	0.000
183	A	192	PRO	0	0.003	-0.007	33.315	-0.197	-0.197	0.000	0.000	0.000	0.000
184	A	193	CYS	0	0.008	-0.013	37.042	0.080	0.080	0.000	0.000	0.000	0.000
185	A	194	ASP	-1	-0.911	-0.933	39.556	7.354	7.354	0.000	0.000	0.000	0.000
186	A	195	GLY	0	0.011	0.014	37.403	-0.085	-0.085	0.000	0.000	0.000	0.000
187	A	196	LEU	0	-0.018	-0.023	38.293	-0.040	-0.040	0.000	0.000	0.000	0.000
188	A	197	TYR	0	-0.068	-0.072	33.541	0.187	0.187	0.000	0.000	0.000	0.000
189	A	198	LYS	1	0.886	0.941	33.425	-8.639	-8.639	0.000	0.000	0.000	0.000
190	A	199	PHE	0	0.051	0.027	30.221	0.307	0.307	0.000	0.000	0.000	0.000
191	A	200	ARG	1	0.913	0.971	26.843	-10.819	-10.819	0.000	0.000	0.000	0.000
192	A	201	VAL	0	0.006	-0.007	27.836	0.477	0.477	0.000	0.000	0.000	0.000
193	A	202	HIS	0	-0.007	0.001	24.429	-0.276	-0.276	0.000	0.000	0.000	0.000
194	A	203	GLY	0	0.064	0.027	26.931	0.183	0.183	0.000	0.000	0.000	0.000
195	A	204	ALA	0	-0.073	-0.048	27.716	0.430	0.430	0.000	0.000	0.000	0.000
196	A	205	ASP	-1	-0.910	-0.967	28.793	9.886	9.886	0.000	0.000	0.000	0.000
197	A	206	GLY	0	-0.064	-0.030	26.993	-0.063	-0.063	0.000	0.000	0.000	0.000
198	A	207	VAL	0	-0.036	-0.002	27.995	0.125	0.125	0.000	0.000	0.000	0.000
199	A	208	VAL	0	-0.014	-0.005	27.149	0.028	0.028	0.000	0.000	0.000	0.000
200	A	209	THR	0	-0.044	-0.019	29.935	-0.418	-0.418	0.000	0.000	0.000	0.000
201	A	210	ASP	-1	-0.845	-0.927	31.645	10.088	10.088	0.000	0.000	0.000	0.000
202	A	211	ARG	1	0.756	0.879	33.472	-9.046	-9.046	0.000	0.000	0.000	0.000
203	A	212	ALA	0	0.035	0.026	35.246	0.136	0.136	0.000	0.000	0.000	0.000
204	A	213	ASP	-1	-0.796	-0.902	36.335	8.628	8.628	0.000	0.000	0.000	0.000
205	A	214	PRO	0	0.008	-0.002	36.257	-0.242	-0.242	0.000	0.000	0.000	0.000
206	A	215	PHE	0	-0.020	-0.040	38.105	-0.241	-0.241	0.000	0.000	0.000	0.000
207	A	216	ALA	0	-0.043	0.006	39.990	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	217	PHE	0	0.027	0.015	39.882	-0.203	-0.203	0.000	0.000	0.000	0.000
209	A	218	GLY	0	0.002	-0.006	42.662	-0.218	-0.218	0.000	0.000	0.000	0.000
210	A	219	THR	0	-0.070	-0.044	42.613	0.173	0.173	0.000	0.000	0.000	0.000
211	A	220	GLU	-1	-0.870	-0.948	41.930	7.454	7.454	0.000	0.000	0.000	0.000
212	A	221	VAL	0	-0.009	0.002	44.717	-0.055	-0.055	0.000	0.000	0.000	0.000
213	A	222	PRO	0	0.025	0.026	47.574	0.064	0.064	0.000	0.000	0.000	0.000
214	A	223	PRO	0	-0.062	-0.060	47.758	-0.119	-0.119	0.000	0.000	0.000	0.000
215	A	224	GLN	0	-0.068	-0.001	43.548	0.267	0.267	0.000	0.000	0.000	0.000
216	A	225	THR	0	0.020	0.000	41.026	0.045	0.045	0.000	0.000	0.000	0.000
217	A	226	ALA	0	-0.021	0.011	38.497	0.150	0.150	0.000	0.000	0.000	0.000
218	A	227	SER	0	0.052	0.033	37.989	-0.184	-0.184	0.000	0.000	0.000	0.000
219	A	228	ARG	1	0.900	0.941	39.173	-7.175	-7.175	0.000	0.000	0.000	0.000
220	A	229	VAL	0	-0.011	0.018	36.542	-0.102	-0.102	0.000	0.000	0.000	0.000
221	A	230	THR	0	-0.016	-0.030	39.564	-0.208	-0.208	0.000	0.000	0.000	0.000
222	A	231	SER	0	-0.005	0.000	41.946	0.101	0.101	0.000	0.000	0.000	0.000
223	A	232	SER	0	-0.064	-0.055	43.838	-0.099	-0.099	0.000	0.000	0.000	0.000
224	A	233	ASP	-1	-0.904	-0.946	47.382	6.441	6.441	0.000	0.000	0.000	0.000
225	A	234	TYR	0	-0.068	-0.052	49.663	-0.128	-0.128	0.000	0.000	0.000	0.000
226	A	235	THR	0	-0.058	-0.029	52.953	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	236	TRP	0	-0.041	-0.022	53.701	-0.088	-0.088	0.000	0.000	0.000	0.000
228	A	237	GLY	0	0.015	0.007	58.342	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	238	ASP	-1	-0.788	-0.875	60.181	5.218	5.218	0.000	0.000	0.000	0.000
230	A	239	ASP	-1	-0.879	-0.939	60.615	5.229	5.229	0.000	0.000	0.000	0.000
231	A	240	ASP	-1	-0.943	-0.973	62.894	4.697	4.697	0.000	0.000	0.000	0.000
232	A	241	TRP	0	-0.078	-0.043	62.891	-0.080	-0.080	0.000	0.000	0.000	0.000
233	A	242	MET	0	-0.023	-0.014	58.093	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	243	ALA	0	-0.024	-0.004	62.718	0.014	0.014	0.000	0.000	0.000	0.000
235	A	244	GLY	0	-0.007	-0.013	64.609	-0.046	-0.046	0.000	0.000	0.000	0.000
236	A	245	ARG	1	0.857	0.917	58.297	-5.329	-5.329	0.000	0.000	0.000	0.000
237	A	246	ALA	0	0.009	0.015	62.613	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	247	LEU	0	-0.081	-0.033	64.346	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	248	ARG	1	0.945	0.984	67.362	-4.725	-4.725	0.000	0.000	0.000	0.000
240	A	249	ASN	0	0.030	0.009	67.375	0.109	0.109	0.000	0.000	0.000	0.000
241	A	250	PRO	0	0.046	0.015	65.722	-0.086	-0.086	0.000	0.000	0.000	0.000
242	A	251	VAL	0	-0.003	0.009	68.025	-0.045	-0.045	0.000	0.000	0.000	0.000
243	A	252	ASN	0	-0.062	-0.037	70.562	-0.070	-0.070	0.000	0.000	0.000	0.000
244	A	253	GLU	-1	-0.929	-0.966	71.446	4.277	4.277	0.000	0.000	0.000	0.000
245	A	254	ALA	0	0.004	0.010	73.547	0.007	0.007	0.000	0.000	0.000	0.000
246	A	255	MET	0	-0.013	-0.032	66.896	0.068	0.068	0.000	0.000	0.000	0.000
247	A	256	SER	0	-0.041	-0.027	72.105	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	257	THR	0	-0.003	-0.022	66.884	0.039	0.039	0.000	0.000	0.000	0.000
249	A	258	TYR	0	-0.044	-0.037	68.750	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	259	GLU	-1	-0.689	-0.857	64.725	4.954	4.954	0.000	0.000	0.000	0.000
251	A	260	VAL	0	0.014	-0.016	63.586	-0.052	-0.052	0.000	0.000	0.000	0.000
252	A	261	HIS	0	0.062	0.048	58.703	0.011	0.011	0.000	0.000	0.000	0.000
253	A	262	LEU	0	0.022	-0.021	57.783	-0.051	-0.051	0.000	0.000	0.000	0.000
254	A	263	GLY	0	-0.004	0.003	59.577	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	264	SER	0	-0.032	-0.022	60.294	-0.061	-0.061	0.000	0.000	0.000	0.000
256	A	265	TRP	0	0.035	0.013	63.778	-0.063	-0.063	0.000	0.000	0.000	0.000
257	A	266	ARG	1	0.858	0.921	65.272	-4.655	-4.655	0.000	0.000	0.000	0.000
258	A	267	PRO	0	0.019	0.004	63.388	0.065	0.065	0.000	0.000	0.000	0.000
259	A	268	GLY	0	-0.012	-0.003	61.414	-0.054	-0.054	0.000	0.000	0.000	0.000
260	A	269	LEU	0	-0.042	0.006	61.814	0.035	0.035	0.000	0.000	0.000	0.000
261	A	270	SER	0	0.014	0.008	58.089	0.078	0.078	0.000	0.000	0.000	0.000
262	A	271	TYR	0	0.012	-0.028	53.190	-0.149	-0.149	0.000	0.000	0.000	0.000
263	A	272	ARG	1	0.904	0.927	55.617	-5.667	-5.667	0.000	0.000	0.000	0.000
264	A	273	GLN	0	-0.003	0.005	60.512	-0.025	-0.025	0.000	0.000	0.000	0.000
265	A	274	LEU	0	0.036	0.024	60.337	-0.105	-0.105	0.000	0.000	0.000	0.000
266	A	275	ALA	0	0.023	0.012	61.651	-0.068	-0.068	0.000	0.000	0.000	0.000
267	A	276	ARG	1	0.876	0.959	63.643	-4.900	-4.900	0.000	0.000	0.000	0.000
268	A	277	GLU	-1	-0.804	-0.908	67.023	4.636	4.636	0.000	0.000	0.000	0.000
269	A	278	LEU	0	-0.019	-0.003	63.869	-0.066	-0.066	0.000	0.000	0.000	0.000
270	A	279	THR	0	-0.018	-0.031	65.958	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	280	ASP	-1	-0.881	-0.939	68.221	4.452	4.452	0.000	0.000	0.000	0.000
272	A	281	TYR	0	-0.079	-0.042	70.627	-0.103	-0.103	0.000	0.000	0.000	0.000
273	A	282	ILE	0	0.002	-0.022	67.368	-0.067	-0.067	0.000	0.000	0.000	0.000
274	A	283	VAL	0	0.000	0.011	71.352	-0.052	-0.052	0.000	0.000	0.000	0.000
275	A	284	ASP	-1	-0.934	-0.960	73.649	4.158	4.158	0.000	0.000	0.000	0.000
276	A	285	GLN	0	-0.048	-0.036	74.511	-0.143	-0.143	0.000	0.000	0.000	0.000
277	A	286	GLY	0	-0.016	0.005	75.745	-0.045	-0.045	0.000	0.000	0.000	0.000
278	A	287	PHE	0	-0.005	-0.007	71.478	-0.030	-0.030	0.000	0.000	0.000	0.000
279	A	288	THR	0	0.031	-0.036	70.797	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	289	HIS	0	0.028	0.066	66.112	0.020	0.020	0.000	0.000	0.000	0.000
281	A	290	VAL	0	0.021	0.023	63.639	-0.061	-0.061	0.000	0.000	0.000	0.000
282	A	291	GLU	-1	-0.853	-0.942	62.428	5.064	5.064	0.000	0.000	0.000	0.000
283	A	292	LEU	0	-0.034	-0.028	59.195	-0.037	-0.037	0.000	0.000	0.000	0.000
284	A	293	LEU	0	0.003	-0.001	59.193	0.047	0.047	0.000	0.000	0.000	0.000
285	A	294	PRO	0	-0.066	-0.012	54.070	0.029	0.029	0.000	0.000	0.000	0.000
286	A	295	VAL	0	0.040	0.021	53.238	0.002	0.002	0.000	0.000	0.000	0.000
287	A	296	ALA	0	-0.019	0.013	49.000	0.070	0.070	0.000	0.000	0.000	0.000
288	A	297	GLU	-1	-0.733	-0.860	46.466	6.393	6.393	0.000	0.000	0.000	0.000
289	A	298	HIS	0	0.012	-0.003	48.424	-0.021	-0.021	0.000	0.000	0.000	0.000
290	A	299	PRO	0	-0.006	0.026	47.055	-0.083	-0.083	0.000	0.000	0.000	0.000
291	A	300	PHE	0	0.012	0.006	49.131	-0.085	-0.085	0.000	0.000	0.000	0.000
292	A	301	ALA	0	0.080	0.043	52.539	-0.036	-0.036	0.000	0.000	0.000	0.000
293	A	302	GLY	0	0.043	0.022	55.757	-0.086	-0.086	0.000	0.000	0.000	0.000
294	A	303	SER	0	-0.113	-0.062	53.960	-0.047	-0.047	0.000	0.000	0.000	0.000
295	A	304	TRP	0	-0.035	-0.035	56.133	-0.043	-0.043	0.000	0.000	0.000	0.000
296	A	305	GLY	0	0.080	0.021	54.141	-0.052	-0.052	0.000	0.000	0.000	0.000
297	A	306	TYR	0	-0.057	-0.048	53.468	0.044	0.044	0.000	0.000	0.000	0.000
298	A	307	GLN	0	-0.008	-0.002	50.353	0.166	0.166	0.000	0.000	0.000	0.000
299	A	308	VAL	0	-0.001	0.004	47.339	0.062	0.062	0.000	0.000	0.000	0.000
300	A	309	THR	0	-0.023	-0.022	44.011	0.053	0.053	0.000	0.000	0.000	0.000
301	A	310	SER	0	-0.007	0.002	43.490	0.244	0.244	0.000	0.000	0.000	0.000
302	A	311	TYR	0	0.038	-0.006	44.798	-0.064	-0.064	0.000	0.000	0.000	0.000
303	A	312	TYR	0	-0.003	0.010	43.175	-0.178	-0.178	0.000	0.000	0.000	0.000
304	A	313	ALA	0	0.040	0.027	45.051	0.009	0.009	0.000	0.000	0.000	0.000
305	A	314	PRO	0	-0.013	0.012	47.029	-0.049	-0.049	0.000	0.000	0.000	0.000
306	A	315	THR	0	-0.034	-0.021	49.516	0.047	0.047	0.000	0.000	0.000	0.000
307	A	316	SER	0	0.057	0.030	47.807	-0.147	-0.147	0.000	0.000	0.000	0.000
308	A	317	ARG	1	0.755	0.870	50.352	-6.158	-6.158	0.000	0.000	0.000	0.000
309	A	318	PHE	0	-0.022	-0.001	53.284	-0.085	-0.085	0.000	0.000	0.000	0.000
310	A	319	GLY	0	0.038	0.022	53.259	-0.117	-0.117	0.000	0.000	0.000	0.000
311	A	320	THR	0	-0.027	-0.020	49.557	0.105	0.105	0.000	0.000	0.000	0.000
312	A	321	PRO	0	0.073	0.019	47.247	-0.135	-0.135	0.000	0.000	0.000	0.000
313	A	322	ASP	-1	-0.723	-0.847	50.576	6.175	6.175	0.000	0.000	0.000	0.000
314	A	323	ASP	-1	-0.864	-0.909	52.505	5.717	5.717	0.000	0.000	0.000	0.000
315	A	324	PHE	0	-0.013	-0.006	53.492	-0.132	-0.132	0.000	0.000	0.000	0.000
316	A	325	ARG	1	0.909	0.959	48.475	-6.394	-6.394	0.000	0.000	0.000	0.000
317	A	326	ALA	0	0.009	0.016	55.756	-0.105	-0.105	0.000	0.000	0.000	0.000
318	A	327	LEU	0	-0.059	-0.016	58.429	-0.114	-0.114	0.000	0.000	0.000	0.000
319	A	328	VAL	0	0.002	0.000	57.257	-0.109	-0.109	0.000	0.000	0.000	0.000
320	A	329	ASP	-1	-0.768	-0.876	59.281	5.164	5.164	0.000	0.000	0.000	0.000
321	A	330	ALA	0	-0.030	-0.015	61.066	-0.093	-0.093	0.000	0.000	0.000	0.000
322	A	331	LEU	0	-0.004	-0.004	62.483	-0.095	-0.095	0.000	0.000	0.000	0.000
323	A	332	HIS	1	0.784	0.863	60.469	-5.237	-5.237	0.000	0.000	0.000	0.000
324	A	333	GLN	0	-0.071	-0.029	63.267	-0.136	-0.136	0.000	0.000	0.000	0.000
325	A	334	ALA	0	-0.047	-0.006	67.076	-0.079	-0.079	0.000	0.000	0.000	0.000
326	A	335	GLY	0	-0.042	-0.020	68.577	-0.073	-0.073	0.000	0.000	0.000	0.000
327	A	336	ILE	0	-0.065	-0.022	66.937	-0.041	-0.041	0.000	0.000	0.000	0.000
328	A	337	GLY	0	-0.008	-0.009	65.146	0.076	0.076	0.000	0.000	0.000	0.000
329	A	338	VAL	0	-0.008	-0.036	60.215	-0.025	-0.025	0.000	0.000	0.000	0.000
330	A	339	ILE	0	-0.015	-0.003	60.872	0.074	0.074	0.000	0.000	0.000	0.000
331	A	340	VAL	0	0.010	0.003	55.348	-0.020	-0.020	0.000	0.000	0.000	0.000
332	A	341	ASP	-1	-0.707	-0.829	57.726	5.310	5.310	0.000	0.000	0.000	0.000
333	A	342	TRP	0	-0.043	-0.040	49.674	0.048	0.048	0.000	0.000	0.000	0.000
334	A	343	VAL	0	0.013	-0.004	50.988	-0.057	-0.057	0.000	0.000	0.000	0.000
335	A	344	PRO	0	0.000	0.003	50.096	0.124	0.124	0.000	0.000	0.000	0.000
336	A	345	ALA	0	0.002	-0.005	50.402	0.103	0.103	0.000	0.000	0.000	0.000
337	A	346	HIS	0	-0.070	-0.031	51.326	0.056	0.056	0.000	0.000	0.000	0.000
338	A	347	PHE	0	0.028	0.006	41.950	0.110	0.110	0.000	0.000	0.000	0.000
339	A	348	PRO	0	-0.040	-0.014	43.995	-0.038	-0.038	0.000	0.000	0.000	0.000
340	A	349	LYS	1	0.963	0.975	44.670	-6.191	-6.191	0.000	0.000	0.000	0.000
341	A	350	ASP	-1	-0.920	-0.960	43.553	6.984	6.984	0.000	0.000	0.000	0.000
342	A	351	ALA	0	0.000	-0.016	39.065	0.110	0.110	0.000	0.000	0.000	0.000
343	A	352	TRP	0	0.019	0.016	37.972	0.217	0.217	0.000	0.000	0.000	0.000
344	A	353	ALA	0	0.003	-0.005	38.879	0.066	0.066	0.000	0.000	0.000	0.000
345	A	354	LEU	0	0.049	0.010	38.754	0.207	0.207	0.000	0.000	0.000	0.000
346	A	355	GLY	0	0.022	0.035	39.487	0.078	0.078	0.000	0.000	0.000	0.000
347	A	356	ARG	1	0.915	0.938	35.657	-8.309	-8.309	0.000	0.000	0.000	0.000
348	A	357	PHE	0	0.001	0.014	32.952	0.250	0.250	0.000	0.000	0.000	0.000
349	A	358	ASP	-1	-0.693	-0.826	30.680	9.682	9.682	0.000	0.000	0.000	0.000
350	A	359	GLY	0	0.007	0.008	30.904	0.391	0.391	0.000	0.000	0.000	0.000
351	A	360	THR	0	-0.157	-0.103	32.496	-0.128	-0.128	0.000	0.000	0.000	0.000
352	A	361	PRO	0	-0.009	-0.002	35.174	0.028	0.028	0.000	0.000	0.000	0.000
353	A	362	LEU	0	-0.059	-0.011	34.257	-0.097	-0.097	0.000	0.000	0.000	0.000
354	A	363	TYR	0	0.034	-0.001	37.179	-0.032	-0.032	0.000	0.000	0.000	0.000
355	A	364	GLU	-1	-0.805	-0.905	40.646	7.602	7.602	0.000	0.000	0.000	0.000
356	A	365	HIS	0	0.005	-0.009	42.298	0.244	0.244	0.000	0.000	0.000	0.000
357	A	366	SER	0	-0.048	-0.016	40.981	0.092	0.092	0.000	0.000	0.000	0.000
358	A	367	ASP	-1	-0.911	-0.943	43.362	6.864	6.864	0.000	0.000	0.000	0.000
359	A	368	PRO	0	-0.100	-0.050	43.533	0.224	0.224	0.000	0.000	0.000	0.000
360	A	369	LYS	1	0.967	0.993	40.306	-7.453	-7.453	0.000	0.000	0.000	0.000
361	A	370	ARG	1	0.936	0.954	37.554	-8.188	-8.188	0.000	0.000	0.000	0.000
362	A	371	GLY	0	-0.018	-0.023	43.331	0.036	0.036	0.000	0.000	0.000	0.000
363	A	372	GLU	-1	-0.966	-0.970	46.775	6.008	6.008	0.000	0.000	0.000	0.000
364	A	373	GLN	0	0.029	0.014	50.184	-0.030	-0.030	0.000	0.000	0.000	0.000
365	A	374	LEU	0	-0.086	-0.041	52.426	-0.079	-0.079	0.000	0.000	0.000	0.000
366	A	375	ASP	-1	-0.746	-0.876	47.123	6.649	6.649	0.000	0.000	0.000	0.000
367	A	376	TRP	0	-0.067	-0.037	49.702	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	377	GLY	0	0.011	0.004	47.949	0.109	0.109	0.000	0.000	0.000	0.000
369	A	378	THR	0	-0.055	-0.040	48.987	-0.017	-0.017	0.000	0.000	0.000	0.000
370	A	379	TYR	0	-0.020	0.009	42.575	0.077	0.077	0.000	0.000	0.000	0.000
371	A	380	VAL	0	0.063	0.036	47.481	-0.089	-0.089	0.000	0.000	0.000	0.000
372	A	381	PHE	0	0.012	-0.006	43.500	0.183	0.183	0.000	0.000	0.000	0.000
373	A	382	ASP	-1	-0.838	-0.918	42.603	7.100	7.100	0.000	0.000	0.000	0.000
374	A	383	PHE	0	-0.041	-0.034	44.425	0.095	0.095	0.000	0.000	0.000	0.000
375	A	384	GLY	0	0.048	0.020	45.755	-0.059	-0.059	0.000	0.000	0.000	0.000
376	A	385	ARG	1	0.881	0.955	35.415	-8.227	-8.227	0.000	0.000	0.000	0.000
377	A	386	PRO	0	-0.004	0.000	40.045	-0.089	-0.089	0.000	0.000	0.000	0.000
378	A	387	GLU	-1	-0.800	-0.909	36.061	8.257	8.257	0.000	0.000	0.000	0.000
379	A	388	VAL	0	-0.027	0.004	39.766	-0.024	-0.024	0.000	0.000	0.000	0.000
380	A	389	ARG	1	0.928	0.969	41.973	-6.982	-6.982	0.000	0.000	0.000	0.000
381	A	390	ASN	0	-0.020	-0.008	41.517	0.026	0.026	0.000	0.000	0.000	0.000
382	A	391	PHE	0	-0.029	-0.011	40.953	-0.078	-0.078	0.000	0.000	0.000	0.000
383	A	392	LEU	0	0.010	0.007	42.904	-0.107	-0.107	0.000	0.000	0.000	0.000
384	A	393	VAL	0	0.032	0.001	46.604	-0.134	-0.134	0.000	0.000	0.000	0.000
385	A	394	ALA	0	0.011	0.000	44.423	-0.119	-0.119	0.000	0.000	0.000	0.000
386	A	395	ASN	0	0.000	0.000	46.277	-0.191	-0.191	0.000	0.000	0.000	0.000
387	A	396	ALA	0	0.010	0.010	47.542	-0.097	-0.097	0.000	0.000	0.000	0.000
388	A	397	LEU	0	-0.011	-0.012	48.313	-0.105	-0.105	0.000	0.000	0.000	0.000
389	A	398	TYR	0	0.006	0.008	45.939	-0.060	-0.060	0.000	0.000	0.000	0.000
390	A	399	TRP	0	-0.020	-0.013	49.020	-0.112	-0.112	0.000	0.000	0.000	0.000
391	A	400	LEU	0	-0.022	-0.008	52.010	-0.102	-0.102	0.000	0.000	0.000	0.000
392	A	401	GLN	0	-0.051	-0.040	50.502	0.001	0.001	0.000	0.000	0.000	0.000
393	A	402	GLU	-1	-0.924	-0.954	47.616	6.461	6.461	0.000	0.000	0.000	0.000
394	A	403	PHE	0	-0.057	-0.041	48.940	-0.039	-0.039	0.000	0.000	0.000	0.000
395	A	404	HIS	1	0.808	0.897	53.791	-5.699	-5.699	0.000	0.000	0.000	0.000
396	A	405	ILE	0	0.023	0.022	55.381	-0.118	-0.118	0.000	0.000	0.000	0.000
397	A	406	ASP	-1	-0.749	-0.845	57.739	5.143	5.143	0.000	0.000	0.000	0.000
398	A	407	GLY	0	0.032	0.010	59.850	-0.063	-0.063	0.000	0.000	0.000	0.000
399	A	408	LEU	0	-0.032	-0.006	54.465	0.063	0.063	0.000	0.000	0.000	0.000
400	A	409	ARG	1	0.843	0.914	58.404	-5.243	-5.243	0.000	0.000	0.000	0.000
401	A	410	VAL	0	-0.015	-0.007	55.894	0.085	0.085	0.000	0.000	0.000	0.000
402	A	411	ASP	-1	-0.829	-0.920	57.089	5.489	5.489	0.000	0.000	0.000	0.000
403	A	412	ALA	0	0.033	0.010	57.245	0.090	0.090	0.000	0.000	0.000	0.000
404	A	413	VAL	0	0.050	0.037	57.627	0.095	0.095	0.000	0.000	0.000	0.000
405	A	414	ALA	0	0.008	0.014	58.114	0.055	0.055	0.000	0.000	0.000	0.000
406	A	415	SER	0	-0.119	-0.080	56.265	0.055	0.055	0.000	0.000	0.000	0.000
407	A	416	MET	0	-0.040	-0.007	52.134	0.076	0.076	0.000	0.000	0.000	0.000
408	A	417	LEU	0	-0.042	-0.018	54.610	0.086	0.086	0.000	0.000	0.000	0.000
409	A	418	TYR	0	-0.056	-0.024	57.254	-0.052	-0.052	0.000	0.000	0.000	0.000
410	A	419	LEU	0	0.014	0.006	52.285	0.061	0.061	0.000	0.000	0.000	0.000
411	A	420	ASP	-1	-1.024	-1.015	55.493	5.385	5.385	0.000	0.000	0.000	0.000
412	A	421	TYR	0	0.113	0.029	56.827	0.014	0.014	0.000	0.000	0.000	0.000
413	A	422	SER	0	-0.096	-0.024	59.110	-0.072	-0.072	0.000	0.000	0.000	0.000
414	A	423	ARG	1	0.953	0.991	61.456	-4.870	-4.870	0.000	0.000	0.000	0.000
415	A	424	PRO	0	0.003	-0.013	62.242	-0.033	-0.033	0.000	0.000	0.000	0.000
416	A	425	GLU	-1	-0.909	-0.948	64.520	4.673	4.673	0.000	0.000	0.000	0.000
417	A	426	GLY	0	-0.030	-0.012	65.872	0.059	0.059	0.000	0.000	0.000	0.000
418	A	427	GLY	0	-0.009	-0.002	66.562	-0.017	-0.017	0.000	0.000	0.000	0.000
419	A	428	TRP	0	-0.033	-0.018	67.550	0.002	0.002	0.000	0.000	0.000	0.000
420	A	429	THR	0	-0.013	-0.016	67.744	-0.071	-0.071	0.000	0.000	0.000	0.000
421	A	430	PRO	0	-0.028	-0.018	67.775	0.071	0.071	0.000	0.000	0.000	0.000
422	A	431	ASN	0	-0.001	0.004	63.594	-0.054	-0.054	0.000	0.000	0.000	0.000
423	A	432	VAL	0	0.040	0.019	62.576	0.031	0.031	0.000	0.000	0.000	0.000
424	A	433	HIS	0	-0.044	-0.023	57.469	0.046	0.046	0.000	0.000	0.000	0.000
425	A	434	GLY	0	0.047	0.032	57.111	0.046	0.046	0.000	0.000	0.000	0.000
426	A	435	GLY	0	-0.018	-0.009	57.928	-0.017	-0.017	0.000	0.000	0.000	0.000
427	A	436	ARG	1	0.952	0.965	58.041	-4.975	-4.975	0.000	0.000	0.000	0.000
428	A	437	GLU	-1	-0.900	-0.949	57.965	5.235	5.235	0.000	0.000	0.000	0.000
429	A	438	ASN	0	0.041	0.031	50.810	0.093	0.093	0.000	0.000	0.000	0.000
430	A	439	LEU	0	0.031	-0.010	53.441	-0.015	-0.015	0.000	0.000	0.000	0.000
431	A	440	GLU	-1	-0.892	-0.935	48.053	6.316	6.316	0.000	0.000	0.000	0.000
432	A	441	ALA	0	-0.005	0.005	50.901	0.031	0.031	0.000	0.000	0.000	0.000
433	A	442	VAL	0	-0.017	-0.002	52.510	-0.043	-0.043	0.000	0.000	0.000	0.000
434	A	443	GLN	0	-0.031	-0.011	49.950	-0.123	-0.123	0.000	0.000	0.000	0.000
435	A	444	PHE	0	-0.006	-0.004	49.367	0.026	0.026	0.000	0.000	0.000	0.000
436	A	445	LEU	0	-0.003	-0.007	51.410	-0.020	-0.020	0.000	0.000	0.000	0.000
437	A	446	GLN	0	-0.038	-0.020	54.671	0.013	0.013	0.000	0.000	0.000	0.000
438	A	447	GLU	-1	-0.886	-0.940	48.228	6.444	6.444	0.000	0.000	0.000	0.000
439	A	448	MET	0	-0.020	0.020	52.035	-0.020	-0.020	0.000	0.000	0.000	0.000
440	A	449	ASN	0	0.061	0.023	53.012	-0.038	-0.038	0.000	0.000	0.000	0.000
441	A	450	ALA	0	-0.048	-0.024	55.320	-0.064	-0.064	0.000	0.000	0.000	0.000
442	A	451	THR	0	-0.037	-0.048	50.365	-0.027	-0.027	0.000	0.000	0.000	0.000
443	A	452	ALA	0	0.027	0.016	53.768	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	453	HIS	0	-0.043	-0.026	55.159	-0.054	-0.054	0.000	0.000	0.000	0.000
445	A	454	LYS	1	0.818	0.931	51.639	-6.071	-6.071	0.000	0.000	0.000	0.000
446	A	455	VAL	0	-0.032	-0.020	51.766	-0.037	-0.037	0.000	0.000	0.000	0.000
447	A	456	ALA	0	-0.047	-0.020	55.062	-0.006	-0.006	0.000	0.000	0.000	0.000
448	A	457	PRO	0	0.009	0.001	57.614	-0.070	-0.070	0.000	0.000	0.000	0.000
449	A	458	GLY	0	0.029	0.012	61.168	-0.016	-0.016	0.000	0.000	0.000	0.000
450	A	459	ILE	0	-0.074	-0.004	58.390	-0.053	-0.053	0.000	0.000	0.000	0.000
451	A	460	VAL	0	-0.034	-0.030	61.592	-0.062	-0.062	0.000	0.000	0.000	0.000
452	A	461	THR	0	0.013	0.006	57.847	0.026	0.026	0.000	0.000	0.000	0.000
453	A	462	ILE	0	-0.035	-0.038	60.612	-0.097	-0.097	0.000	0.000	0.000	0.000
454	A	463	ALA	0	0.045	0.031	60.874	0.088	0.088	0.000	0.000	0.000	0.000
455	A	464	GLU	-1	-0.903	-0.949	61.615	5.004	5.004	0.000	0.000	0.000	0.000
456	A	465	GLU	-1	-0.780	-0.862	61.924	5.229	5.229	0.000	0.000	0.000	0.000
457	A	466	SER	0	-0.010	-0.013	63.867	-0.076	-0.076	0.000	0.000	0.000	0.000
458	A	467	THR	0	-0.041	-0.056	63.277	-0.077	-0.077	0.000	0.000	0.000	0.000
459	A	468	PRO	0	-0.053	-0.048	66.187	-0.018	-0.018	0.000	0.000	0.000	0.000
460	A	469	TRP	0	0.036	0.038	59.736	-0.045	-0.045	0.000	0.000	0.000	0.000
461	A	470	SER	0	-0.010	-0.007	66.017	-0.020	-0.020	0.000	0.000	0.000	0.000
462	A	471	GLY	0	-0.014	-0.019	65.966	0.052	0.052	0.000	0.000	0.000	0.000
463	A	472	VAL	0	0.034	0.016	62.974	0.074	0.074	0.000	0.000	0.000	0.000
464	A	473	THR	0	-0.077	-0.065	63.474	0.052	0.052	0.000	0.000	0.000	0.000
465	A	474	ARG	1	0.929	0.988	65.519	-4.728	-4.728	0.000	0.000	0.000	0.000
466	A	475	PRO	0	0.034	-0.003	63.769	0.085	0.085	0.000	0.000	0.000	0.000
467	A	476	THR	0	0.104	0.045	57.483	-0.057	-0.057	0.000	0.000	0.000	0.000
468	A	477	ASN	0	-0.079	-0.036	60.899	-0.031	-0.031	0.000	0.000	0.000	0.000
469	A	478	ILE	0	-0.058	-0.032	62.193	-0.056	-0.056	0.000	0.000	0.000	0.000
470	A	479	GLY	0	-0.012	-0.007	61.969	-0.067	-0.067	0.000	0.000	0.000	0.000
471	A	480	GLY	0	-0.017	0.003	62.338	0.012	0.012	0.000	0.000	0.000	0.000
472	A	481	LEU	0	0.023	0.012	58.555	0.086	0.086	0.000	0.000	0.000	0.000
473	A	482	GLY	0	-0.008	0.006	59.075	0.099	0.099	0.000	0.000	0.000	0.000
474	A	483	PHE	0	-0.013	0.006	57.803	0.019	0.019	0.000	0.000	0.000	0.000
475	A	484	SER	0	0.000	0.016	62.094	-0.058	-0.058	0.000	0.000	0.000	0.000
476	A	485	MET	0	-0.018	-0.033	64.486	-0.100	-0.100	0.000	0.000	0.000	0.000
477	A	486	LYS	1	0.966	1.001	64.689	-4.642	-4.642	0.000	0.000	0.000	0.000
478	A	487	TRP	0	0.019	0.003	65.185	-0.095	-0.095	0.000	0.000	0.000	0.000
479	A	488	ASN	0	-0.028	-0.008	67.995	0.006	0.006	0.000	0.000	0.000	0.000
480	A	489	MET	0	0.069	0.015	66.715	-0.064	-0.064	0.000	0.000	0.000	0.000
481	A	490	GLY	0	0.006	0.020	70.866	-0.032	-0.032	0.000	0.000	0.000	0.000
482	A	491	TRP	0	0.023	0.004	74.020	-0.038	-0.038	0.000	0.000	0.000	0.000
483	A	492	MET	0	-0.001	0.047	72.160	-0.050	-0.050	0.000	0.000	0.000	0.000
484	A	493	HIS	0	0.012	-0.015	73.589	-0.019	-0.019	0.000	0.000	0.000	0.000
485	A	494	ASP	-1	-0.924	-0.962	75.355	4.089	4.089	0.000	0.000	0.000	0.000
486	A	495	THR	0	-0.018	-0.042	78.151	-0.085	-0.085	0.000	0.000	0.000	0.000
487	A	496	LEU	0	-0.044	-0.033	74.527	-0.057	-0.057	0.000	0.000	0.000	0.000
488	A	497	ASP	-1	-0.804	-0.823	78.746	3.944	3.944	0.000	0.000	0.000	0.000
489	A	498	TYR	0	0.008	-0.007	80.256	-0.068	-0.068	0.000	0.000	0.000	0.000
490	A	499	VAL	0	-0.057	-0.026	80.994	-0.056	-0.056	0.000	0.000	0.000	0.000
491	A	500	SER	0	-0.013	-0.025	80.372	-0.017	-0.017	0.000	0.000	0.000	0.000
492	A	501	ARG	1	0.768	0.888	82.341	-3.902	-3.902	0.000	0.000	0.000	0.000
493	A	502	ASP	-1	-0.854	-0.948	86.179	3.519	3.519	0.000	0.000	0.000	0.000
494	A	503	PRO	0	0.036	-0.008	89.507	-0.008	-0.008	0.000	0.000	0.000	0.000
495	A	504	VAL	0	-0.062	-0.006	91.791	-0.020	-0.020	0.000	0.000	0.000	0.000
496	A	505	TYR	0	-0.020	-0.020	90.062	-0.028	-0.028	0.000	0.000	0.000	0.000
497	A	506	ARG	1	0.823	0.917	86.676	-3.663	-3.663	0.000	0.000	0.000	0.000
498	A	507	SER	0	0.059	0.027	89.982	0.016	0.016	0.000	0.000	0.000	0.000
499	A	508	TYR	0	-0.101	-0.056	90.127	0.002	0.002	0.000	0.000	0.000	0.000
500	A	509	HIS	0	-0.031	-0.019	84.891	0.047	0.047	0.000	0.000	0.000	0.000
501	A	510	HIS	0	0.038	0.029	86.538	0.046	0.046	0.000	0.000	0.000	0.000
502	A	511	HIS	0	0.013	-0.007	85.404	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	512	GLH	0	-0.039	-0.048	81.127	0.014	0.014	0.000	0.000	0.000	0.000
504	A	513	MET	0	-0.015	0.010	82.461	0.067	0.067	0.000	0.000	0.000	0.000
505	A	514	THR	0	-0.043	-0.023	83.381	0.038	0.038	0.000	0.000	0.000	0.000
506	A	515	PHE	0	0.030	0.017	78.629	0.002	0.002	0.000	0.000	0.000	0.000
507	A	516	SER	0	0.050	0.024	78.119	0.021	0.021	0.000	0.000	0.000	0.000
508	A	517	MET	0	-0.022	-0.010	79.107	0.048	0.048	0.000	0.000	0.000	0.000
509	A	518	LEU	0	-0.057	-0.018	80.963	-0.008	-0.008	0.000	0.000	0.000	0.000
510	A	519	TYR	0	-0.006	0.002	74.461	0.018	0.018	0.000	0.000	0.000	0.000
511	A	520	ALA	0	0.000	0.004	75.917	0.071	0.071	0.000	0.000	0.000	0.000
512	A	521	PHE	0	0.036	0.010	76.136	0.014	0.014	0.000	0.000	0.000	0.000
513	A	522	SER	0	-0.101	-0.042	73.670	0.033	0.033	0.000	0.000	0.000	0.000
514	A	523	GLU	-1	-0.774	-0.869	68.235	4.784	4.784	0.000	0.000	0.000	0.000
515	A	524	ASN	0	-0.005	0.013	68.172	-0.138	-0.138	0.000	0.000	0.000	0.000
516	A	525	TYR	0	-0.018	-0.029	69.343	0.086	0.086	0.000	0.000	0.000	0.000
517	A	526	VAL	0	0.043	0.039	67.722	-0.036	-0.036	0.000	0.000	0.000	0.000
518	A	527	LEU	0	-0.062	-0.050	70.785	0.029	0.029	0.000	0.000	0.000	0.000
519	A	528	PRO	0	-0.023	-0.006	69.157	-0.017	-0.017	0.000	0.000	0.000	0.000
520	A	529	LEU	0	-0.022	-0.016	71.294	-0.040	-0.040	0.000	0.000	0.000	0.000
521	A	530	SER	0	0.014	0.002	66.626	-0.024	-0.024	0.000	0.000	0.000	0.000
522	A	531	HIS	1	0.850	0.911	62.072	-5.114	-5.114	0.000	0.000	0.000	0.000
523	A	532	ASP	-1	-0.879	-0.936	63.831	5.034	5.034	0.000	0.000	0.000	0.000
524	A	533	GLU	-1	-0.938	-0.987	66.669	4.584	4.584	0.000	0.000	0.000	0.000
525	A	534	VAL	0	-0.071	-0.014	69.535	-0.090	-0.090	0.000	0.000	0.000	0.000
526	A	535	VAL	0	0.007	0.009	65.818	0.017	0.017	0.000	0.000	0.000	0.000
527	A	536	HIS	0	-0.015	-0.021	63.273	-0.069	-0.069	0.000	0.000	0.000	0.000
528	A	537	GLY	0	-0.010	-0.008	68.593	-0.013	-0.013	0.000	0.000	0.000	0.000
529	A	538	LYS	1	0.822	0.935	68.384	-4.742	-4.742	0.000	0.000	0.000	0.000
530	A	539	GLY	0	-0.012	0.001	73.337	-0.070	-0.070	0.000	0.000	0.000	0.000
531	A	540	THR	0	-0.026	-0.021	73.728	0.015	0.015	0.000	0.000	0.000	0.000
532	A	541	LEU	0	0.046	0.011	75.306	-0.049	-0.049	0.000	0.000	0.000	0.000
533	A	542	TRP	0	0.018	0.012	77.718	-0.075	-0.075	0.000	0.000	0.000	0.000
534	A	543	GLY	0	-0.046	-0.035	78.803	-0.061	-0.061	0.000	0.000	0.000	0.000
535	A	544	ARG	1	0.905	0.951	73.364	-4.337	-4.337	0.000	0.000	0.000	0.000
536	A	545	MET	0	-0.037	0.017	80.655	-0.067	-0.067	0.000	0.000	0.000	0.000
537	A	546	PRO	0	0.023	0.042	83.897	-0.008	-0.008	0.000	0.000	0.000	0.000
538	A	547	GLY	0	0.036	0.012	87.142	-0.021	-0.021	0.000	0.000	0.000	0.000
539	A	548	ASN	0	0.003	0.001	88.682	0.055	0.055	0.000	0.000	0.000	0.000
540	A	549	ASN	0	0.059	-0.002	87.134	0.041	0.041	0.000	0.000	0.000	0.000
541	A	550	HIS	0	0.036	0.024	88.018	0.022	0.022	0.000	0.000	0.000	0.000
542	A	551	VAL	0	-0.012	-0.013	89.672	0.002	0.002	0.000	0.000	0.000	0.000
543	A	552	LYS	1	0.835	0.918	83.081	-3.846	-3.846	0.000	0.000	0.000	0.000
544	A	553	ALA	0	0.024	0.003	85.132	0.038	0.038	0.000	0.000	0.000	0.000
545	A	554	ALA	0	-0.009	0.000	85.956	0.025	0.025	0.000	0.000	0.000	0.000
546	A	555	GLY	0	0.036	0.008	86.398	0.007	0.007	0.000	0.000	0.000	0.000
547	A	556	LEU	0	0.003	0.004	79.357	0.022	0.022	0.000	0.000	0.000	0.000
548	A	557	ARG	1	0.891	0.934	82.551	-3.636	-3.636	0.000	0.000	0.000	0.000
549	A	558	SER	0	-0.026	-0.005	84.514	-0.006	-0.006	0.000	0.000	0.000	0.000
550	A	559	LEU	0	-0.008	0.003	78.647	0.004	0.004	0.000	0.000	0.000	0.000
551	A	560	LEU	0	0.015	0.010	77.911	0.025	0.025	0.000	0.000	0.000	0.000
552	A	561	ALA	0	0.036	0.020	80.709	0.020	0.020	0.000	0.000	0.000	0.000
553	A	562	TYR	0	-0.024	-0.031	81.207	-0.007	-0.007	0.000	0.000	0.000	0.000
554	A	563	GLN	0	-0.050	-0.036	74.098	-0.024	-0.024	0.000	0.000	0.000	0.000
555	A	564	TRP	0	-0.031	-0.028	75.732	0.031	0.031	0.000	0.000	0.000	0.000
556	A	565	ALA	0	0.010	0.016	79.757	0.000	0.000	0.000	0.000	0.000	0.000
557	A	566	HIS	1	0.820	0.919	78.580	-4.075	-4.075	0.000	0.000	0.000	0.000
558	A	567	PRO	0	-0.036	-0.013	79.122	0.028	0.028	0.000	0.000	0.000	0.000
559	A	568	GLY	0	0.021	0.005	74.876	0.022	0.022	0.000	0.000	0.000	0.000
560	A	569	LYS	1	0.822	0.924	70.968	-4.373	-4.373	0.000	0.000	0.000	0.000
561	A	570	GLN	0	0.016	0.020	73.187	-0.021	-0.021	0.000	0.000	0.000	0.000
562	A	571	LEU	0	-0.002	0.020	66.359	0.032	0.032	0.000	0.000	0.000	0.000
563	A	572	LEU	0	-0.032	-0.024	70.860	-0.044	-0.044	0.000	0.000	0.000	0.000
564	A	573	PHE	0	0.029	0.020	65.155	0.032	0.032	0.000	0.000	0.000	0.000
565	A	574	MET	0	0.003	0.047	65.410	-0.059	-0.059	0.000	0.000	0.000	0.000
566	A	575	GLY	0	0.015	0.012	70.161	0.018	0.018	0.000	0.000	0.000	0.000
567	A	576	GLN	0	0.009	-0.017	72.550	-0.129	-0.129	0.000	0.000	0.000	0.000
568	A	577	GLU	-1	-0.687	-0.805	73.428	4.338	4.338	0.000	0.000	0.000	0.000
569	A	578	PHE	0	-0.036	-0.021	73.839	-0.076	-0.076	0.000	0.000	0.000	0.000
570	A	579	GLY	0	-0.010	-0.016	78.117	-0.043	-0.043	0.000	0.000	0.000	0.000
571	A	580	GLN	0	-0.022	0.018	71.145	-0.030	-0.030	0.000	0.000	0.000	0.000
572	A	581	ARG	1	0.770	0.850	76.568	-3.996	-3.996	0.000	0.000	0.000	0.000
573	A	582	ALA	0	-0.024	0.002	74.130	-0.005	-0.005	0.000	0.000	0.000	0.000
574	A	583	GLU	-1	-0.797	-0.903	70.513	4.534	4.534	0.000	0.000	0.000	0.000
575	A	584	TRP	0	0.003	0.000	62.155	-0.011	-0.011	0.000	0.000	0.000	0.000
576	A	585	SER	0	-0.026	-0.021	66.222	0.059	0.059	0.000	0.000	0.000	0.000
577	A	586	GLU	-1	-0.901	-0.970	60.004	5.339	5.339	0.000	0.000	0.000	0.000
578	A	587	GLN	0	0.014	0.000	61.203	0.046	0.046	0.000	0.000	0.000	0.000
579	A	588	ARG	1	0.858	0.934	63.486	-4.621	-4.621	0.000	0.000	0.000	0.000
580	A	589	GLY	0	0.032	0.021	66.496	-0.024	-0.024	0.000	0.000	0.000	0.000
581	A	590	LEU	0	-0.059	-0.019	67.282	-0.046	-0.046	0.000	0.000	0.000	0.000
582	A	591	ASP	-1	-0.871	-0.948	70.286	4.405	4.405	0.000	0.000	0.000	0.000
583	A	592	TRP	0	0.010	-0.026	69.885	-0.106	-0.106	0.000	0.000	0.000	0.000
584	A	593	PHE	0	0.009	0.016	75.015	-0.060	-0.060	0.000	0.000	0.000	0.000
585	A	594	GLN	0	-0.006	-0.002	77.690	-0.021	-0.021	0.000	0.000	0.000	0.000
586	A	595	LEU	0	-0.080	-0.036	77.234	-0.067	-0.067	0.000	0.000	0.000	0.000
587	A	596	ASP	-1	-0.890	-0.937	79.301	4.023	4.023	0.000	0.000	0.000	0.000
588	A	597	GLU	-1	-0.867	-0.907	82.061	3.896	3.896	0.000	0.000	0.000	0.000
589	A	598	ASN	0	-0.015	-0.009	84.491	-0.003	-0.003	0.000	0.000	0.000	0.000
590	A	599	GLY	0	-0.029	-0.016	85.947	-0.039	-0.039	0.000	0.000	0.000	0.000
591	A	600	PHE	0	0.033	-0.015	85.731	-0.021	-0.021	0.000	0.000	0.000	0.000
592	A	601	SER	0	0.052	0.040	80.608	0.007	0.007	0.000	0.000	0.000	0.000
593	A	602	ASN	0	0.011	-0.006	81.889	0.004	0.004	0.000	0.000	0.000	0.000
594	A	603	GLY	0	-0.023	-0.006	83.490	-0.002	-0.002	0.000	0.000	0.000	0.000
595	A	604	ILE	0	-0.032	-0.019	80.455	-0.019	-0.019	0.000	0.000	0.000	0.000
596	A	605	GLN	0	0.058	0.027	76.744	-0.039	-0.039	0.000	0.000	0.000	0.000
597	A	606	ARG	1	0.861	0.929	80.598	-3.720	-3.720	0.000	0.000	0.000	0.000
598	A	607	LEU	0	0.009	0.009	82.707	-0.014	-0.014	0.000	0.000	0.000	0.000
599	A	608	VAL	0	0.008	0.010	77.022	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	609	ARG	1	0.864	0.947	79.363	-3.970	-3.970	0.000	0.000	0.000	0.000
601	A	610	ASP	-1	-0.798	-0.851	80.720	3.753	3.753	0.000	0.000	0.000	0.000
602	A	611	ILE	0	-0.069	-0.035	79.885	-0.017	-0.017	0.000	0.000	0.000	0.000
603	A	612	ASN	0	0.044	0.036	75.948	0.022	0.022	0.000	0.000	0.000	0.000
604	A	613	ASP	-1	-0.972	-0.979	79.431	3.881	3.881	0.000	0.000	0.000	0.000
605	A	614	ILE	0	-0.026	-0.008	81.707	-0.014	-0.014	0.000	0.000	0.000	0.000
606	A	615	TYR	0	0.028	0.014	75.443	0.011	0.011	0.000	0.000	0.000	0.000
607	A	616	ARG	1	0.936	0.962	75.703	-4.111	-4.111	0.000	0.000	0.000	0.000
608	A	617	CYS	0	-0.040	-0.009	79.169	0.016	0.016	0.000	0.000	0.000	0.000
609	A	618	HIS	0	-0.075	-0.031	82.343	-0.101	-0.101	0.000	0.000	0.000	0.000
610	A	619	PRO	0	0.096	0.046	80.878	0.025	0.025	0.000	0.000	0.000	0.000
611	A	620	ALA	0	-0.024	0.004	81.538	0.030	0.030	0.000	0.000	0.000	0.000
612	A	621	LEU	0	-0.066	-0.040	80.829	-0.004	-0.004	0.000	0.000	0.000	0.000
613	A	622	TRP	0	-0.017	0.009	76.341	0.050	0.050	0.000	0.000	0.000	0.000
614	A	623	SER	0	-0.057	-0.017	76.752	0.034	0.034	0.000	0.000	0.000	0.000
615	A	624	LEU	0	-0.051	-0.019	78.155	0.020	0.020	0.000	0.000	0.000	0.000
616	A	625	ASP	-1	-0.740	-0.870	75.703	4.143	4.143	0.000	0.000	0.000	0.000
617	A	626	THR	0	-0.006	-0.002	72.900	-0.024	-0.024	0.000	0.000	0.000	0.000
618	A	627	THR	0	0.001	0.010	76.023	-0.002	-0.002	0.000	0.000	0.000	0.000
619	A	628	PRO	0	0.021	-0.004	79.215	-0.019	-0.019	0.000	0.000	0.000	0.000
620	A	629	GLU	-1	-0.935	-0.963	82.549	3.703	3.703	0.000	0.000	0.000	0.000
621	A	630	GLY	0	0.016	0.018	82.338	-0.037	-0.037	0.000	0.000	0.000	0.000
622	A	631	TYR	0	-0.029	-0.031	83.257	0.004	0.004	0.000	0.000	0.000	0.000
623	A	632	SER	0	0.022	0.024	85.178	-0.042	-0.042	0.000	0.000	0.000	0.000
624	A	633	TRP	0	0.056	0.040	85.845	-0.011	-0.011	0.000	0.000	0.000	0.000
625	A	634	ILE	0	-0.089	-0.018	90.210	-0.028	-0.028	0.000	0.000	0.000	0.000
626	A	635	ASP	-1	-0.820	-0.943	92.934	3.342	3.342	0.000	0.000	0.000	0.000
627	A	636	ALA	0	-0.018	-0.003	89.456	0.021	0.021	0.000	0.000	0.000	0.000
628	A	637	ASN	0	-0.085	-0.046	91.194	0.052	0.052	0.000	0.000	0.000	0.000
629	A	638	ASP	-1	-0.730	-0.843	93.747	3.284	3.284	0.000	0.000	0.000	0.000
630	A	639	SER	0	-0.003	-0.012	93.007	-0.001	-0.001	0.000	0.000	0.000	0.000
631	A	640	ALA	0	-0.048	-0.007	94.246	0.003	0.003	0.000	0.000	0.000	0.000
632	A	641	ASN	0	0.018	0.013	97.113	-0.025	-0.025	0.000	0.000	0.000	0.000
633	A	642	ASN	0	-0.017	-0.003	92.208	0.031	0.031	0.000	0.000	0.000	0.000
634	A	643	VAL	0	0.000	0.001	92.477	0.029	0.029	0.000	0.000	0.000	0.000
635	A	644	LEU	0	-0.017	-0.002	86.865	0.007	0.007	0.000	0.000	0.000	0.000
636	A	645	SER	0	0.031	0.014	90.627	0.000	0.000	0.000	0.000	0.000	0.000
637	A	646	PHE	0	-0.004	-0.013	84.615	-0.003	-0.003	0.000	0.000	0.000	0.000
638	A	647	MET	0	-0.050	-0.006	89.192	-0.027	-0.027	0.000	0.000	0.000	0.000
639	A	648	ARG	1	0.831	0.912	79.799	-3.923	-3.923	0.000	0.000	0.000	0.000
640	A	649	TYR	0	-0.025	-0.037	84.984	-0.068	-0.068	0.000	0.000	0.000	0.000
641	A	650	GLY	0	0.092	0.045	82.995	0.050	0.050	0.000	0.000	0.000	0.000
642	A	651	SER	0	-0.036	-0.025	79.995	-0.051	-0.051	0.000	0.000	0.000	0.000
643	A	652	ASP	-1	-0.801	-0.890	82.961	3.783	3.783	0.000	0.000	0.000	0.000
644	A	653	GLY	0	-0.049	-0.022	85.225	-0.050	-0.050	0.000	0.000	0.000	0.000
645	A	654	SER	0	-0.111	-0.056	85.795	-0.054	-0.054	0.000	0.000	0.000	0.000
646	A	655	VAL	0	-0.038	-0.039	87.936	0.006	0.006	0.000	0.000	0.000	0.000
647	A	656	LEU	0	-0.002	0.000	85.965	-0.019	-0.019	0.000	0.000	0.000	0.000
648	A	657	ALA	0	-0.006	-0.001	89.145	0.014	0.014	0.000	0.000	0.000	0.000
649	A	658	CYS	0	-0.028	-0.004	87.308	0.004	0.004	0.000	0.000	0.000	0.000
650	A	659	VAL	0	0.014	-0.003	89.738	-0.009	-0.009	0.000	0.000	0.000	0.000
651	A	660	PHE	0	-0.002	-0.001	85.621	0.010	0.010	0.000	0.000	0.000	0.000
652	A	661	ASN	0	0.021	0.009	90.423	-0.012	-0.012	0.000	0.000	0.000	0.000
653	A	662	PHE	0	-0.012	-0.013	86.004	0.019	0.019	0.000	0.000	0.000	0.000
654	A	663	ALA	0	0.052	0.041	90.921	0.018	0.018	0.000	0.000	0.000	0.000
655	A	664	GLY	0	-0.006	-0.012	93.907	0.014	0.014	0.000	0.000	0.000	0.000
656	A	665	ALA	0	-0.018	-0.023	94.876	-0.018	-0.018	0.000	0.000	0.000	0.000
657	A	666	GLU	-1	-0.846	-0.931	97.690	3.192	3.192	0.000	0.000	0.000	0.000
658	A	667	HIS	0	-0.006	0.011	96.730	-0.057	-0.057	0.000	0.000	0.000	0.000
659	A	668	ARG	1	0.870	0.918	100.847	-3.100	-3.100	0.000	0.000	0.000	0.000
660	A	669	ASP	-1	-0.942	-0.977	103.862	3.005	3.005	0.000	0.000	0.000	0.000
661	A	670	TYR	0	-0.038	-0.022	97.386	-0.008	-0.008	0.000	0.000	0.000	0.000
662	A	671	ARG	1	0.912	0.953	102.010	-3.042	-3.042	0.000	0.000	0.000	0.000
663	A	672	LEU	0	0.020	0.012	95.269	0.022	0.022	0.000	0.000	0.000	0.000
664	A	673	GLY	0	0.004	-0.001	98.754	-0.022	-0.022	0.000	0.000	0.000	0.000
665	A	674	LEU	0	-0.003	-0.029	95.818	0.046	0.046	0.000	0.000	0.000	0.000
666	A	675	PRO	0	-0.019	-0.026	93.885	-0.028	-0.028	0.000	0.000	0.000	0.000
667	A	676	ARG	1	0.960	0.975	92.798	-3.435	-3.435	0.000	0.000	0.000	0.000
668	A	677	ALA	0	0.087	0.054	99.250	0.004	0.004	0.000	0.000	0.000	0.000
669	A	678	GLY	0	-0.031	-0.015	101.344	0.023	0.023	0.000	0.000	0.000	0.000
670	A	679	ARG	1	0.931	0.987	100.269	-3.161	-3.161	0.000	0.000	0.000	0.000
671	A	680	TRP	0	-0.010	-0.007	93.336	0.051	0.051	0.000	0.000	0.000	0.000
672	A	681	ARG	1	0.946	0.968	90.574	-3.535	-3.535	0.000	0.000	0.000	0.000
673	A	682	GLU	-1	-0.817	-0.941	94.512	3.372	3.372	0.000	0.000	0.000	0.000
674	A	683	VAL	0	-0.081	-0.043	89.154	-0.006	-0.006	0.000	0.000	0.000	0.000
675	A	684	LEU	0	0.051	0.032	86.344	0.031	0.031	0.000	0.000	0.000	0.000
676	A	685	ASN	0	0.063	0.024	90.205	-0.007	-0.007	0.000	0.000	0.000	0.000
677	A	686	THR	0	0.013	0.021	87.111	-0.017	-0.017	0.000	0.000	0.000	0.000
678	A	687	ASP	-1	-0.709	-0.848	89.797	3.437	3.437	0.000	0.000	0.000	0.000
679	A	688	ALA	0	0.002	0.016	91.855	-0.037	-0.037	0.000	0.000	0.000	0.000
680	A	689	THR	0	0.063	0.023	92.308	0.042	0.042	0.000	0.000	0.000	0.000
681	A	690	ILE	0	0.002	0.012	89.365	0.015	0.015	0.000	0.000	0.000	0.000
682	A	691	TYR	0	-0.120	-0.103	86.665	0.035	0.035	0.000	0.000	0.000	0.000
683	A	692	HIS	0	-0.128	-0.067	88.579	0.053	0.053	0.000	0.000	0.000	0.000
684	A	693	GLY	0	0.011	0.018	91.299	0.009	0.009	0.000	0.000	0.000	0.000
685	A	694	SER	0	-0.090	-0.073	92.755	-0.028	-0.028	0.000	0.000	0.000	0.000
686	A	695	GLY	0	-0.037	-0.034	95.806	-0.037	-0.037	0.000	0.000	0.000	0.000
687	A	696	ILE	0	-0.040	0.004	97.491	-0.037	-0.037	0.000	0.000	0.000	0.000
688	A	697	GLY	0	0.034	-0.012	97.224	0.045	0.045	0.000	0.000	0.000	0.000
689	A	698	ASN	0	-0.028	-0.008	98.069	-0.072	-0.072	0.000	0.000	0.000	0.000
690	A	699	LEU	0	-0.023	-0.008	100.325	-0.021	-0.021	0.000	0.000	0.000	0.000
691	A	700	GLY	0	0.031	0.024	97.632	-0.018	-0.018	0.000	0.000	0.000	0.000
692	A	701	GLY	0	-0.023	-0.022	97.848	0.032	0.032	0.000	0.000	0.000	0.000
693	A	702	VAL	0	-0.018	0.011	99.234	-0.030	-0.030	0.000	0.000	0.000	0.000
694	A	703	ASP	-1	-0.906	-0.968	101.585	3.100	3.100	0.000	0.000	0.000	0.000
695	A	704	ALA	0	-0.039	-0.019	101.193	-0.013	-0.013	0.000	0.000	0.000	0.000
696	A	705	THR	0	-0.039	-0.031	103.336	-0.002	-0.002	0.000	0.000	0.000	0.000
697	A	706	ASP	-1	-0.911	-0.969	105.221	3.058	3.058	0.000	0.000	0.000	0.000
698	A	707	ASP	-1	-0.912	-0.931	106.529	2.931	2.931	0.000	0.000	0.000	0.000
699	A	708	PRO	0	-0.001	0.011	104.206	0.031	0.031	0.000	0.000	0.000	0.000
700	A	709	TRP	0	-0.012	-0.029	101.183	-0.038	-0.038	0.000	0.000	0.000	0.000
701	A	710	HIS	0	0.035	0.031	97.845	0.016	0.016	0.000	0.000	0.000	0.000
702	A	711	GLY	0	-0.010	-0.002	98.277	0.032	0.032	0.000	0.000	0.000	0.000
703	A	712	ARG	1	0.799	0.887	92.360	-3.407	-3.407	0.000	0.000	0.000	0.000
704	A	713	PRO	0	-0.022	-0.009	99.173	-0.033	-0.033	0.000	0.000	0.000	0.000
705	A	714	ALA	0	0.048	0.036	101.260	-0.036	-0.036	0.000	0.000	0.000	0.000
706	A	715	SER	0	-0.028	-0.025	101.323	0.029	0.029	0.000	0.000	0.000	0.000
707	A	716	ALA	0	0.030	0.023	100.882	-0.025	-0.025	0.000	0.000	0.000	0.000
708	A	717	VAL	0	-0.033	0.003	102.267	0.016	0.016	0.000	0.000	0.000	0.000
709	A	718	LEU	0	-0.024	-0.010	97.860	-0.002	-0.002	0.000	0.000	0.000	0.000
710	A	719	VAL	0	-0.027	-0.008	100.217	-0.011	-0.011	0.000	0.000	0.000	0.000
711	A	720	LEU	0	-0.011	-0.005	95.752	0.034	0.034	0.000	0.000	0.000	0.000
712	A	721	PRO	0	0.027	0.008	94.655	-0.022	-0.022	0.000	0.000	0.000	0.000
713	A	722	PRO	0	-0.023	0.018	95.071	0.022	0.022	0.000	0.000	0.000	0.000
714	A	723	THR	0	-0.067	-0.023	89.232	0.032	0.032	0.000	0.000	0.000	0.000
715	A	724	SER	0	-0.041	-0.031	90.144	0.028	0.028	0.000	0.000	0.000	0.000
716	A	725	ALA	0	0.026	0.011	87.847	0.007	0.007	0.000	0.000	0.000	0.000
717	A	726	LEU	0	-0.014	0.003	89.846	-0.008	-0.008	0.000	0.000	0.000	0.000
718	A	727	TRP	0	0.008	0.002	82.912	0.018	0.018	0.000	0.000	0.000	0.000
719	A	728	LEU	0	-0.005	-0.008	90.510	-0.032	-0.032	0.000	0.000	0.000	0.000
720	A	729	THR	0	0.018	0.020	89.807	0.026	0.026	0.000	0.000	0.000	0.000
721	A	730	PRO	0	-0.027	-0.006	92.879	-0.035	-0.035	0.000	0.000	0.000	0.000
722	A	731	ALA	0	-0.006	-0.002	94.948	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLU)