FMO DATABASE

FMODB ID: 4YNZN

Calculation Name: 1NBW-A-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1NBW

Chain ID: A

ChEMBL ID:

UniProt ID: Q59474

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	606
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10970943.271914
FMO2-HF: Nuclear repulsion	10747776.230495
FMO2-HF: Total energy	-223167.041418
FMO2-MP2: Total energy	-223815.470841

3D Structure Molmil

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-203.777	-197.471	1.077	-2.759	-4.622	-0.016

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.911

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	4	ILE	0	0.015	0.009	3.057	2.744	4.707	0.058	-0.633	-1.388	-0.002
4	A	5	ALA	0	0.037	0.009	5.270	2.875	2.907	-0.001	-0.006	-0.025	0.000
19	A	20	SER	0	0.005	-0.005	3.105	-16.103	-14.658	0.120	-0.776	-0.788	-0.006
20	A	21	ASP	-1	-0.859	-0.926	3.859	-32.376	-31.877	-0.001	-0.090	-0.408	0.000
21	A	22	TYR	0	-0.052	-0.030	3.700	-16.268	-15.690	0.002	-0.239	-0.340	-0.001
67	A	68	SER	0	-0.041	-0.005	2.447	-5.067	-3.501	0.900	-0.997	-1.468	-0.007
68	A	69	ARG	1	0.848	0.929	4.516	39.992	40.215	-0.001	-0.018	-0.205	0.000
5	A	6	GLY	0	-0.008	0.013	9.007	0.395	0.395	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.029	-0.037	11.849	0.745	0.745	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.810	-0.911	14.730	-14.341	-14.341	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.025	-0.004	18.413	0.297	0.297	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.152	0.073	21.142	0.478	0.478	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.023	-0.029	23.900	0.529	0.529	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.019	-0.004	26.995	0.421	0.421	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.039	-0.032	23.932	0.317	0.317	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.027	-0.013	19.427	-0.170	-0.170	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.833	-0.910	19.120	-14.152	-14.152	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.011	-0.002	12.987	-0.593	-0.593	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.017	0.011	13.182	0.998	0.998	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.018	0.012	8.602	-1.413	-1.413	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.041	0.022	7.462	2.441	2.441	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.037	0.011	5.777	4.411	4.411	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.073	-0.041	8.893	-0.168	-0.168	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.012	0.022	9.885	1.920	1.920	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.952	0.973	10.644	20.003	20.003	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.031	0.029	7.533	1.343	1.343	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.025	-0.015	9.567	2.154	2.154	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.024	-0.010	9.934	-2.639	-2.639	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.003	0.016	11.639	2.159	2.159	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.020	-0.039	13.499	-0.938	-0.938	0.000	0.000	0.000	0.000
31	A	32	GLY	0	-0.009	0.014	16.227	0.231	0.231	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.024	-0.017	18.215	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.011	0.014	21.402	0.443	0.443	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.035	0.018	23.881	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.015	-0.016	24.561	-0.411	-0.411	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.018	-0.011	25.031	0.294	0.294	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.021	0.016	26.926	-0.151	-0.151	0.000	0.000	0.000	0.000
38	A	39	MET	0	0.017	0.014	29.728	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.879	0.962	27.186	9.749	9.749	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.047	0.031	25.809	0.321	0.321	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.063	-0.049	26.481	0.149	0.149	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.911	0.915	23.936	10.828	10.828	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.870	-0.923	24.299	-10.850	-10.850	0.000	0.000	0.000	0.000
44	A	45	ASN	0	0.014	-0.010	23.041	-0.245	-0.245	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.008	0.013	19.130	-0.623	-0.623	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.012	-0.001	20.376	-0.573	-0.573	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.039	0.007	21.703	-0.346	-0.346	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.003	-0.023	16.388	-0.589	-0.589	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.014	-0.007	16.557	-0.962	-0.962	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.007	0.005	17.719	-0.596	-0.596	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.011	-0.004	18.003	-0.153	-0.153	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.048	0.007	11.355	-0.866	-0.866	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.876	-0.946	14.831	-19.361	-19.361	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.080	-0.039	16.882	-0.273	-0.273	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.004	0.000	13.806	0.215	0.215	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.011	-0.004	10.311	-0.939	-0.939	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.026	0.023	13.461	-0.397	-0.397	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.794	0.903	15.522	18.095	18.095	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.073	-0.048	11.198	-1.461	-1.461	0.000	0.000	0.000	0.000
60	A	61	PRO	0	-0.032	-0.031	11.121	1.022	1.022	0.000	0.000	0.000	0.000
61	A	62	TRP	0	-0.041	0.001	7.149	-1.403	-1.403	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.025	0.001	10.536	2.500	2.500	0.000	0.000	0.000	0.000
63	A	64	MET	0	0.001	-0.003	10.425	-2.665	-2.665	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.040	-0.018	11.094	-0.204	-0.204	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.821	-0.906	6.716	-29.418	-29.418	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.034	-0.021	5.562	-7.182	-7.182	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.007	0.002	6.067	-0.963	-0.963	0.000	0.000	0.000	0.000
70	A	71	TYR	0	0.023	0.044	7.261	-0.190	-0.190	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.001	-0.005	11.599	0.304	0.304	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.085	-0.053	15.133	0.661	0.661	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.878	-0.959	18.520	-13.864	-13.864	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.051	0.029	21.420	0.286	0.286	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.043	-0.014	24.125	0.360	0.360	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.019	-0.008	27.361	0.237	0.237	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.032	0.017	29.927	0.306	0.306	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.071	-0.039	32.608	-0.097	-0.097	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.038	0.020	35.840	0.074	0.074	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.869	-0.911	38.541	-7.295	-7.295	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.018	-0.029	41.971	0.006	0.006	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.009	-0.006	45.063	0.084	0.084	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.035	0.006	48.876	-0.051	-0.051	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.735	-0.837	51.946	-5.779	-5.779	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.033	-0.023	55.280	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.016	0.005	57.647	0.038	0.038	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.050	-0.043	60.464	0.044	0.044	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.819	-0.890	63.354	-4.791	-4.791	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.001	-0.023	66.165	0.071	0.071	0.000	0.000	0.000	0.000
90	A	91	ILE	0	-0.075	-0.029	69.028	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.005	0.009	72.243	0.024	0.024	0.000	0.000	0.000	0.000
92	A	93	THR	0	0.004	-0.027	75.430	0.013	0.013	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.829	-0.947	78.293	-3.874	-3.874	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.011	-0.007	79.665	0.028	0.028	0.000	0.000	0.000	0.000
95	A	96	THR	0	-0.002	0.013	79.437	0.038	0.038	0.000	0.000	0.000	0.000
96	A	97	MET	0	-0.050	-0.018	75.014	0.018	0.018	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.007	0.002	77.332	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.004	-0.027	75.029	0.037	0.037	0.000	0.000	0.000	0.000
99	A	100	HIS	0	-0.008	0.001	71.785	-0.053	-0.053	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.012	0.016	71.466	0.014	0.014	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.039	0.038	72.399	-0.057	-0.057	0.000	0.000	0.000	0.000
102	A	103	GLN	0	0.005	-0.012	68.509	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.095	-0.061	73.304	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	105	PRO	0	-0.014	0.018	76.629	0.050	0.050	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.005	-0.006	79.475	0.010	0.010	0.000	0.000	0.000	0.000
106	A	107	GLY	0	-0.009	-0.008	82.923	0.024	0.024	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.059	-0.038	83.239	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.019	-0.002	85.019	0.058	0.058	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.029	-0.036	85.686	-0.049	-0.049	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.020	0.023	87.956	0.048	0.048	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.043	-0.026	89.008	-0.044	-0.044	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.022	0.011	91.435	0.046	0.046	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.008	-0.007	92.001	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.018	-0.026	87.717	0.018	0.018	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.020	-0.012	90.926	0.037	0.037	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.072	0.055	90.129	-0.030	-0.030	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.025	0.004	90.171	0.054	0.054	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.006	-0.008	92.221	0.039	0.039	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.939	0.970	94.445	3.486	3.486	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.030	0.042	94.481	0.041	0.041	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.005	-0.010	97.079	0.033	0.033	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.102	-0.069	99.404	0.036	0.036	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.027	0.035	98.256	0.025	0.025	0.000	0.000	0.000	0.000
124	A	125	PRO	0	-0.002	0.001	102.105	0.033	0.033	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.046	0.000	104.897	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.054	-0.028	106.448	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.028	-0.025	100.529	0.016	0.016	0.000	0.000	0.000	0.000
128	A	129	TYR	0	-0.030	0.009	101.455	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.034	0.004	101.049	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.858	-0.900	98.159	-3.330	-3.330	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.039	0.036	96.256	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	133	TRP	0	-0.054	-0.035	94.359	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.012	0.003	87.740	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.012	-0.011	90.208	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.010	0.008	85.495	-0.043	-0.043	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.056	-0.041	85.972	0.054	0.054	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.783	-0.915	83.640	-3.932	-3.932	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.908	-0.953	80.317	-4.016	-4.016	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.038	-0.012	83.350	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.048	-0.022	86.357	0.051	0.051	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.831	-0.904	87.008	-3.758	-3.758	0.000	0.000	0.000	0.000
142	A	143	PHE	0	0.054	0.008	85.377	0.031	0.031	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.043	-0.026	87.692	0.029	0.029	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.873	-0.934	90.853	-3.458	-3.458	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.007	-0.003	89.259	0.034	0.034	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.027	-0.011	89.710	0.025	0.025	0.000	0.000	0.000	0.000
147	A	148	TRP	0	-0.059	-0.018	92.256	0.039	0.039	0.000	0.000	0.000	0.000
148	A	149	TRP	0	-0.008	-0.018	93.749	0.031	0.031	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.022	0.009	90.224	0.027	0.027	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.032	-0.018	94.800	0.019	0.019	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.792	-0.874	97.243	-3.148	-3.148	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.006	-0.005	97.512	0.037	0.037	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.027	-0.015	95.053	0.028	0.028	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.839	-0.886	99.503	-3.234	-3.234	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.762	0.864	102.643	3.197	3.197	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.007	0.000	103.006	0.026	0.026	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.052	-0.020	98.460	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.045	-0.033	97.849	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.012	-0.006	92.562	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.059	-0.035	91.581	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.020	0.003	87.280	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.039	-0.004	87.247	0.040	0.040	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.008	0.005	82.218	-0.045	-0.045	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.002	0.001	81.805	0.048	0.048	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.809	0.913	78.880	4.018	4.018	0.000	0.000	0.000	0.000
166	A	167	LYS	1	0.822	0.893	78.234	3.963	3.963	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.840	-0.898	75.671	-4.295	-4.295	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.815	-0.889	78.102	-3.994	-3.994	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.021	-0.012	81.226	0.061	0.061	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.030	-0.023	79.936	0.060	0.060	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.062	-0.024	81.495	0.053	0.053	0.000	0.000	0.000	0.000
172	A	173	VAL	0	0.052	0.023	84.732	0.062	0.062	0.000	0.000	0.000	0.000
173	A	174	ASN	0	0.061	0.026	85.956	0.073	0.073	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.072	-0.039	84.154	0.041	0.041	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.852	0.925	86.261	3.767	3.767	0.000	0.000	0.000	0.000
176	A	177	LEU	0	0.017	0.029	90.207	0.045	0.045	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.776	0.853	93.108	3.312	3.312	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.901	0.960	94.197	3.442	3.442	0.000	0.000	0.000	0.000
179	A	180	THR	0	0.013	0.011	88.477	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.032	-0.019	89.015	0.043	0.043	0.000	0.000	0.000	0.000
181	A	182	PRO	0	-0.034	0.008	85.292	-0.037	-0.037	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.016	-0.002	83.495	0.031	0.031	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.017	-0.013	79.149	-0.052	-0.052	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.691	-0.852	77.976	-4.052	-4.052	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.918	-0.974	72.968	-4.506	-4.506	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.016	0.000	75.548	-0.058	-0.058	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.018	-0.031	72.775	0.021	0.021	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.036	-0.002	73.832	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.027	0.013	77.841	0.032	0.032	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.841	-0.919	80.090	-4.036	-4.036	0.000	0.000	0.000	0.000
191	A	192	GLN	0	-0.051	-0.024	76.879	0.004	0.004	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.020	0.002	81.519	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	194	PRO	0	-0.021	0.010	83.544	0.040	0.040	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.905	-0.950	86.820	-3.572	-3.572	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.045	-0.028	90.322	0.011	0.011	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.025	-0.010	87.852	0.023	0.023	0.000	0.000	0.000	0.000
197	A	198	MET	0	-0.012	0.017	90.888	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.010	0.004	86.834	-0.048	-0.048	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.003	-0.010	86.504	0.049	0.049	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.009	0.012	83.692	-0.055	-0.055	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.757	-0.880	82.368	-3.923	-3.923	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.025	0.021	80.538	-0.054	-0.054	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.025	0.024	78.922	0.056	0.056	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.042	0.012	80.369	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.012	-0.013	77.097	-0.051	-0.051	0.000	0.000	0.000	0.000
206	A	207	GLY	0	-0.002	0.006	73.748	0.007	0.007	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.077	-0.026	74.515	0.019	0.019	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.029	0.006	73.749	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.048	-0.014	76.916	0.063	0.063	0.000	0.000	0.000	0.000
210	A	211	ARG	1	0.911	0.955	78.781	3.825	3.825	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.099	-0.047	81.432	0.037	0.037	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.034	0.000	81.444	0.010	0.010	0.000	0.000	0.000	0.000
213	A	214	SER	0	-0.001	0.003	77.640	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.028	-0.015	79.009	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	216	PRO	0	0.048	0.020	80.291	0.043	0.043	0.000	0.000	0.000	0.000
216	A	217	TYR	0	0.043	0.008	83.005	0.032	0.032	0.000	0.000	0.000	0.000
217	A	218	GLY	0	-0.030	0.009	85.164	0.056	0.056	0.000	0.000	0.000	0.000
218	A	219	ILE	0	0.047	0.020	81.567	0.047	0.047	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.013	0.005	86.109	0.043	0.043	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.072	-0.050	88.576	0.062	0.062	0.000	0.000	0.000	0.000
221	A	222	PHE	0	-0.033	-0.025	87.401	0.043	0.043	0.000	0.000	0.000	0.000
222	A	223	PHE	0	0.022	-0.004	85.953	0.033	0.033	0.000	0.000	0.000	0.000
223	A	224	GLY	0	-0.011	0.019	91.024	0.027	0.027	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.068	-0.018	87.001	0.015	0.015	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.009	-0.033	90.704	0.007	0.007	0.000	0.000	0.000	0.000
226	A	227	PRO	0	-0.008	-0.021	88.642	-0.042	-0.042	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.906	-0.938	86.656	-3.740	-3.740	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.777	-0.867	85.510	-3.658	-3.658	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.053	-0.047	84.921	-0.042	-0.042	0.000	0.000	0.000	0.000
230	A	231	GLN	0	-0.066	-0.049	82.369	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.022	0.020	80.944	-0.063	-0.063	0.000	0.000	0.000	0.000
232	A	233	ILE	0	0.028	0.027	80.552	-0.050	-0.050	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.032	-0.011	77.085	-0.038	-0.038	0.000	0.000	0.000	0.000
234	A	235	PRO	0	-0.063	-0.035	74.953	-0.058	-0.058	0.000	0.000	0.000	0.000
235	A	236	ILE	0	0.047	0.027	75.404	-0.058	-0.058	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.009	-0.002	77.184	-0.028	-0.028	0.000	0.000	0.000	0.000
237	A	238	ARG	1	0.939	0.951	71.581	4.463	4.463	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.019	-0.003	72.507	-0.061	-0.061	0.000	0.000	0.000	0.000
239	A	240	LEU	0	0.022	0.021	73.270	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	241	ILE	0	-0.041	-0.025	72.618	0.026	0.026	0.000	0.000	0.000	0.000
241	A	242	GLY	0	-0.028	-0.008	71.867	-0.066	-0.066	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.033	-0.007	72.619	-0.085	-0.085	0.000	0.000	0.000	0.000
243	A	244	ARG	1	0.876	0.944	74.319	4.246	4.246	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.024	-0.017	76.377	0.093	0.093	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.002	0.000	77.148	-0.062	-0.062	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.015	0.008	79.512	0.065	0.065	0.000	0.000	0.000	0.000
247	A	248	VAL	0	0.005	0.006	80.728	-0.054	-0.054	0.000	0.000	0.000	0.000
248	A	249	LEU	0	0.017	0.000	82.726	0.057	0.057	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.879	0.936	84.993	3.535	3.535	0.000	0.000	0.000	0.000
250	A	251	THR	0	-0.021	-0.017	84.012	0.041	0.041	0.000	0.000	0.000	0.000
251	A	252	PRO	0	-0.059	-0.046	86.707	0.006	0.006	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.040	-0.029	83.477	0.040	0.040	0.000	0.000	0.000	0.000
253	A	254	GLY	0	-0.001	0.040	81.490	-0.043	-0.043	0.000	0.000	0.000	0.000
254	A	255	ASP	-1	-0.822	-0.887	77.379	-4.194	-4.194	0.000	0.000	0.000	0.000
255	A	256	VAL	0	-0.025	-0.019	73.395	-0.033	-0.033	0.000	0.000	0.000	0.000
256	A	257	GLN	0	-0.042	-0.039	73.342	-0.050	-0.050	0.000	0.000	0.000	0.000
257	A	258	SER	0	-0.011	-0.018	68.122	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	259	ARG	1	0.757	0.857	68.390	4.588	4.588	0.000	0.000	0.000	0.000
259	A	260	VAL	0	0.045	0.018	63.529	-0.053	-0.053	0.000	0.000	0.000	0.000
260	A	261	ILE	0	-0.046	-0.009	62.053	0.079	0.079	0.000	0.000	0.000	0.000
261	A	262	PRO	0	-0.010	-0.009	62.823	-0.072	-0.072	0.000	0.000	0.000	0.000
262	A	263	ALA	0	0.038	0.013	57.727	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	264	GLY	0	-0.006	0.015	57.643	-0.090	-0.090	0.000	0.000	0.000	0.000
264	A	265	ASN	0	-0.037	-0.031	56.885	-0.041	-0.041	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.043	-0.026	50.116	-0.100	-0.100	0.000	0.000	0.000	0.000
266	A	267	TYR	0	-0.071	-0.056	52.448	0.052	0.052	0.000	0.000	0.000	0.000
267	A	268	ILE	0	0.011	-0.004	47.908	-0.148	-0.148	0.000	0.000	0.000	0.000
268	A	269	SER	0	-0.009	-0.006	47.724	0.206	0.206	0.000	0.000	0.000	0.000
269	A	270	GLY	0	0.091	0.044	46.735	-0.180	-0.180	0.000	0.000	0.000	0.000
270	A	271	GLU	-1	-0.910	-0.932	42.256	-7.375	-7.375	0.000	0.000	0.000	0.000
271	A	272	LYS	1	0.867	0.920	44.923	7.017	7.017	0.000	0.000	0.000	0.000
272	A	273	ARG	1	0.906	0.962	49.156	6.372	6.372	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.904	0.943	50.749	5.944	5.944	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.023	0.005	52.847	0.080	0.080	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.926	-0.965	53.713	-5.565	-5.565	0.000	0.000	0.000	0.000
276	A	277	ALA	0	-0.012	-0.011	53.949	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.783	-0.872	55.909	-5.371	-5.371	0.000	0.000	0.000	0.000
278	A	279	VAL	0	-0.044	-0.036	54.038	-0.060	-0.060	0.000	0.000	0.000	0.000
279	A	280	ALA	0	-0.026	-0.025	56.555	-0.035	-0.035	0.000	0.000	0.000	0.000
280	A	281	GLU	-1	-0.968	-0.980	58.913	-5.218	-5.218	0.000	0.000	0.000	0.000
281	A	282	GLY	0	-0.002	0.009	56.291	-0.022	-0.022	0.000	0.000	0.000	0.000
282	A	283	ALA	0	-0.048	-0.053	50.876	-0.059	-0.059	0.000	0.000	0.000	0.000
283	A	284	GLU	-1	-0.965	-0.980	51.893	-5.964	-5.964	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.066	0.038	53.139	-0.062	-0.062	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.026	0.008	49.732	-0.065	-0.065	0.000	0.000	0.000	0.000
286	A	287	MET	0	-0.065	-0.026	46.926	-0.181	-0.181	0.000	0.000	0.000	0.000
287	A	288	GLN	0	0.016	0.005	49.382	-0.127	-0.127	0.000	0.000	0.000	0.000
288	A	289	ALA	0	0.011	0.019	51.681	-0.030	-0.030	0.000	0.000	0.000	0.000
289	A	290	MET	0	-0.033	-0.016	44.342	-0.029	-0.029	0.000	0.000	0.000	0.000
290	A	291	SER	0	-0.044	-0.012	47.148	-0.147	-0.147	0.000	0.000	0.000	0.000
291	A	292	ALA	0	0.008	0.005	48.217	-0.046	-0.046	0.000	0.000	0.000	0.000
292	A	293	CYS	0	-0.098	-0.043	48.632	0.073	0.073	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.017	0.032	44.193	-0.138	-0.138	0.000	0.000	0.000	0.000
294	A	295	PRO	0	-0.071	-0.050	41.034	0.087	0.087	0.000	0.000	0.000	0.000
295	A	296	VAL	0	0.065	0.026	43.072	0.099	0.099	0.000	0.000	0.000	0.000
296	A	297	ARG	1	0.759	0.865	41.034	7.350	7.350	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.747	-0.868	42.865	-7.112	-7.112	0.000	0.000	0.000	0.000
298	A	299	ILE	0	0.004	0.010	44.667	0.149	0.149	0.000	0.000	0.000	0.000
299	A	300	ARG	1	0.944	0.986	47.226	5.895	5.895	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.067	0.038	50.024	0.048	0.048	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.794	-0.871	52.576	-5.416	-5.416	0.000	0.000	0.000	0.000
302	A	303	PRO	0	-0.009	-0.019	55.221	-0.063	-0.063	0.000	0.000	0.000	0.000
303	A	304	GLY	0	-0.010	0.000	55.831	0.090	0.090	0.000	0.000	0.000	0.000
304	A	305	THR	0	0.019	0.021	54.670	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	306	HIS	0	-0.056	-0.051	52.225	-0.088	-0.088	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.003	-0.008	50.206	-0.164	-0.164	0.000	0.000	0.000	0.000
307	A	308	GLY	0	0.014	0.002	49.575	-0.142	-0.142	0.000	0.000	0.000	0.000
308	A	309	GLY	0	-0.017	-0.006	50.029	-0.092	-0.092	0.000	0.000	0.000	0.000
309	A	310	MET	0	-0.086	-0.025	45.417	-0.147	-0.147	0.000	0.000	0.000	0.000
310	A	311	LEU	0	0.031	0.013	45.434	-0.176	-0.176	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.802	-0.883	45.113	-6.766	-6.766	0.000	0.000	0.000	0.000
312	A	313	ARG	1	0.835	0.921	44.169	6.768	6.768	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.025	0.001	39.810	-0.166	-0.166	0.000	0.000	0.000	0.000
314	A	315	ARG	1	0.742	0.829	40.730	6.691	6.691	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.976	0.967	41.734	6.707	6.707	0.000	0.000	0.000	0.000
316	A	317	VAL	0	-0.042	-0.019	37.770	-0.101	-0.101	0.000	0.000	0.000	0.000
317	A	318	MET	0	0.023	0.022	33.987	-0.260	-0.260	0.000	0.000	0.000	0.000
318	A	319	ALA	0	0.005	0.027	37.276	-0.171	-0.171	0.000	0.000	0.000	0.000
319	A	320	SER	0	-0.048	-0.026	38.992	-0.074	-0.074	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.027	-0.009	31.755	-0.097	-0.097	0.000	0.000	0.000	0.000
321	A	322	THR	0	-0.048	-0.065	33.460	-0.255	-0.255	0.000	0.000	0.000	0.000
322	A	323	GLY	0	0.028	0.036	35.202	-0.092	-0.092	0.000	0.000	0.000	0.000
323	A	324	HIS	0	-0.100	-0.056	35.909	-0.108	-0.108	0.000	0.000	0.000	0.000
324	A	325	GLU	-1	-0.869	-0.931	40.030	-6.773	-6.773	0.000	0.000	0.000	0.000
325	A	326	MET	0	0.003	-0.005	42.987	-0.070	-0.070	0.000	0.000	0.000	0.000
326	A	327	SER	0	-0.017	-0.003	44.612	-0.062	-0.062	0.000	0.000	0.000	0.000
327	A	328	ALA	0	-0.030	-0.013	41.361	0.040	0.040	0.000	0.000	0.000	0.000
328	A	329	ILE	0	-0.045	-0.010	38.277	-0.234	-0.234	0.000	0.000	0.000	0.000
329	A	330	TYR	0	-0.029	-0.010	40.459	0.161	0.161	0.000	0.000	0.000	0.000
330	A	331	ILE	0	-0.018	-0.015	40.290	-0.210	-0.210	0.000	0.000	0.000	0.000
331	A	332	GLN	0	0.004	0.004	36.685	0.231	0.231	0.000	0.000	0.000	0.000
332	A	333	ASP	-1	-0.757	-0.846	39.721	-7.681	-7.681	0.000	0.000	0.000	0.000
333	A	334	LEU	0	0.006	-0.008	41.497	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	335	LEU	0	-0.006	0.013	42.490	0.038	0.038	0.000	0.000	0.000	0.000
335	A	336	ALA	0	0.018	0.000	44.847	0.053	0.053	0.000	0.000	0.000	0.000
336	A	337	VAL	0	-0.016	-0.023	46.658	-0.046	-0.046	0.000	0.000	0.000	0.000
337	A	338	ASP	-1	-0.773	-0.862	49.699	-5.915	-5.915	0.000	0.000	0.000	0.000
338	A	339	THR	0	-0.047	-0.041	51.954	-0.094	-0.094	0.000	0.000	0.000	0.000
339	A	340	PHE	0	0.035	0.030	54.165	0.085	0.085	0.000	0.000	0.000	0.000
340	A	341	ILE	0	-0.001	-0.011	55.682	-0.127	-0.127	0.000	0.000	0.000	0.000
341	A	342	PRO	0	0.018	0.039	57.447	0.107	0.107	0.000	0.000	0.000	0.000
342	A	343	ARG	1	0.847	0.917	58.769	5.377	5.377	0.000	0.000	0.000	0.000
343	A	344	LYS	1	0.956	0.969	62.929	4.750	4.750	0.000	0.000	0.000	0.000
344	A	345	VAL	0	0.004	0.002	66.219	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	346	GLN	0	-0.009	-0.006	68.656	0.013	0.013	0.000	0.000	0.000	0.000
346	A	347	GLY	0	0.052	0.018	71.193	0.026	0.026	0.000	0.000	0.000	0.000
347	A	348	GLY	0	-0.024	0.001	72.946	0.053	0.053	0.000	0.000	0.000	0.000
348	A	349	MET	0	-0.041	-0.007	73.933	0.001	0.001	0.000	0.000	0.000	0.000
349	A	350	ALA	0	-0.016	-0.012	74.521	0.029	0.029	0.000	0.000	0.000	0.000
350	A	351	GLY	0	0.016	0.018	70.348	-0.040	-0.040	0.000	0.000	0.000	0.000
351	A	352	GLU	-1	-0.750	-0.882	68.948	-4.487	-4.487	0.000	0.000	0.000	0.000
352	A	353	CYS	0	-0.056	-0.022	64.792	-0.056	-0.056	0.000	0.000	0.000	0.000
353	A	354	ALA	0	0.027	0.021	65.469	0.038	0.038	0.000	0.000	0.000	0.000
354	A	355	MET	0	-0.059	-0.023	58.103	-0.064	-0.064	0.000	0.000	0.000	0.000
355	A	356	GLU	-1	-0.764	-0.825	61.439	-4.955	-4.955	0.000	0.000	0.000	0.000
356	A	357	ASN	0	0.008	-0.015	59.217	-0.161	-0.161	0.000	0.000	0.000	0.000
357	A	358	ALA	0	0.019	0.000	55.291	0.035	0.035	0.000	0.000	0.000	0.000
358	A	359	VAL	0	0.021	0.025	51.685	-0.067	-0.067	0.000	0.000	0.000	0.000
359	A	360	GLY	0	0.023	-0.006	49.707	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	361	MET	0	-0.038	-0.032	47.548	-0.051	-0.051	0.000	0.000	0.000	0.000
361	A	362	ALA	0	0.009	0.001	42.169	-0.053	-0.053	0.000	0.000	0.000	0.000
362	A	363	ALA	0	0.010	0.012	42.746	0.028	0.028	0.000	0.000	0.000	0.000
363	A	364	MET	0	-0.045	-0.022	36.317	-0.190	-0.190	0.000	0.000	0.000	0.000
364	A	365	VAL	0	0.026	0.010	37.026	0.119	0.119	0.000	0.000	0.000	0.000
365	A	366	LYS	1	0.897	0.937	30.381	9.749	9.749	0.000	0.000	0.000	0.000
366	A	367	ALA	0	0.017	0.001	31.186	0.206	0.206	0.000	0.000	0.000	0.000
367	A	368	ASP	-1	-0.877	-0.931	30.856	-9.642	-9.642	0.000	0.000	0.000	0.000
368	A	369	ARG	1	0.789	0.892	30.044	9.582	9.582	0.000	0.000	0.000	0.000
369	A	370	LEU	0	0.059	0.048	23.230	-0.109	-0.109	0.000	0.000	0.000	0.000
370	A	371	GLN	0	0.009	-0.001	25.766	-0.592	-0.592	0.000	0.000	0.000	0.000
371	A	372	MET	0	-0.009	-0.024	27.214	0.489	0.489	0.000	0.000	0.000	0.000
372	A	373	GLN	0	-0.008	0.012	22.553	-0.430	-0.430	0.000	0.000	0.000	0.000
373	A	374	VAL	0	0.020	0.005	23.617	0.158	0.158	0.000	0.000	0.000	0.000
374	A	375	ILE	0	0.018	0.023	19.164	-0.462	-0.462	0.000	0.000	0.000	0.000
375	A	376	ALA	0	0.053	0.028	16.902	-0.404	-0.404	0.000	0.000	0.000	0.000
376	A	377	ARG	1	0.926	0.971	16.608	12.546	12.546	0.000	0.000	0.000	0.000
377	A	378	GLU	-1	-0.749	-0.838	18.510	-12.539	-12.539	0.000	0.000	0.000	0.000
378	A	379	LEU	0	-0.010	-0.007	14.349	-0.035	-0.035	0.000	0.000	0.000	0.000
379	A	380	SER	0	0.000	-0.009	14.121	-0.343	-0.343	0.000	0.000	0.000	0.000
380	A	381	ALA	0	-0.021	-0.009	15.091	-0.334	-0.334	0.000	0.000	0.000	0.000
381	A	382	ARG	1	0.830	0.894	18.078	13.478	13.478	0.000	0.000	0.000	0.000
382	A	383	LEU	0	-0.004	-0.001	13.141	0.225	0.225	0.000	0.000	0.000	0.000
383	A	384	GLN	0	-0.096	-0.038	13.293	-1.085	-1.085	0.000	0.000	0.000	0.000
384	A	385	THR	0	-0.004	-0.013	7.975	-1.067	-1.067	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.883	-0.946	7.813	-28.069	-28.069	0.000	0.000	0.000	0.000
386	A	387	VAL	0	-0.042	-0.018	9.311	-1.492	-1.492	0.000	0.000	0.000	0.000
387	A	388	VAL	0	-0.017	-0.003	10.182	1.456	1.456	0.000	0.000	0.000	0.000
388	A	389	VAL	0	-0.023	-0.018	12.901	-0.009	-0.009	0.000	0.000	0.000	0.000
389	A	390	GLY	0	0.018	0.006	15.311	-0.653	-0.653	0.000	0.000	0.000	0.000
390	A	391	GLY	0	0.015	0.006	16.306	0.700	0.700	0.000	0.000	0.000	0.000
391	A	392	VAL	0	-0.018	-0.016	18.261	0.215	0.215	0.000	0.000	0.000	0.000
392	A	393	GLU	-1	-0.768	-0.889	21.225	-12.929	-12.929	0.000	0.000	0.000	0.000
393	A	394	ALA	0	0.037	0.007	22.183	-0.261	-0.261	0.000	0.000	0.000	0.000
394	A	395	ASN	0	0.020	-0.001	20.759	0.359	0.359	0.000	0.000	0.000	0.000
395	A	396	MET	0	-0.017	0.010	16.507	-0.872	-0.872	0.000	0.000	0.000	0.000
396	A	397	ALA	0	0.041	0.018	19.174	-0.350	-0.350	0.000	0.000	0.000	0.000
397	A	398	ILE	0	0.014	0.001	22.136	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	399	ALA	0	-0.015	-0.006	17.355	-0.010	-0.010	0.000	0.000	0.000	0.000
399	A	400	GLY	0	0.040	0.019	18.757	-0.466	-0.466	0.000	0.000	0.000	0.000
400	A	401	ALA	0	-0.016	0.005	19.611	0.107	0.107	0.000	0.000	0.000	0.000
401	A	402	LEU	0	0.014	0.000	21.406	0.324	0.324	0.000	0.000	0.000	0.000
402	A	403	THR	0	-0.066	-0.031	17.278	-0.221	-0.221	0.000	0.000	0.000	0.000
403	A	404	THR	0	-0.036	-0.018	20.498	-0.078	-0.078	0.000	0.000	0.000	0.000
404	A	405	PRO	0	-0.012	-0.018	23.156	0.307	0.307	0.000	0.000	0.000	0.000
405	A	406	GLY	0	-0.011	-0.002	25.301	0.380	0.380	0.000	0.000	0.000	0.000
406	A	407	CYS	0	-0.089	-0.013	25.547	0.359	0.359	0.000	0.000	0.000	0.000
407	A	408	ALA	0	0.025	0.006	26.737	-0.400	-0.400	0.000	0.000	0.000	0.000
408	A	409	ALA	0	0.009	0.012	27.057	0.187	0.187	0.000	0.000	0.000	0.000
409	A	410	PRO	0	0.001	0.008	28.854	0.084	0.084	0.000	0.000	0.000	0.000
410	A	411	LEU	0	-0.007	-0.014	26.268	0.107	0.107	0.000	0.000	0.000	0.000
411	A	412	ALA	0	0.011	0.011	29.683	-0.049	-0.049	0.000	0.000	0.000	0.000
412	A	413	ILE	0	-0.045	-0.020	24.523	-0.127	-0.127	0.000	0.000	0.000	0.000
413	A	414	LEU	0	0.024	0.000	28.446	0.100	0.100	0.000	0.000	0.000	0.000
414	A	415	ASP	-1	-0.908	-0.953	27.645	-11.315	-11.315	0.000	0.000	0.000	0.000
415	A	416	LEU	0	0.000	-0.001	30.221	0.414	0.414	0.000	0.000	0.000	0.000
416	A	417	GLY	0	0.099	0.052	32.216	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	418	ALA	0	-0.003	-0.018	33.027	0.260	0.260	0.000	0.000	0.000	0.000
418	A	419	GLY	0	0.009	-0.007	34.979	0.280	0.280	0.000	0.000	0.000	0.000
419	A	420	SER	0	-0.036	-0.042	32.741	0.262	0.262	0.000	0.000	0.000	0.000
420	A	421	THR	0	-0.048	-0.027	34.427	-0.104	-0.104	0.000	0.000	0.000	0.000
421	A	422	ASP	-1	-0.790	-0.856	30.309	-9.770	-9.770	0.000	0.000	0.000	0.000
422	A	423	ALA	0	0.009	-0.007	30.044	-0.054	-0.054	0.000	0.000	0.000	0.000
423	A	424	ALA	0	-0.015	0.014	26.237	-0.043	-0.043	0.000	0.000	0.000	0.000
424	A	425	ILE	0	-0.003	-0.007	28.171	0.011	0.011	0.000	0.000	0.000	0.000
425	A	426	VAL	0	-0.055	-0.018	26.223	-0.100	-0.100	0.000	0.000	0.000	0.000
426	A	427	ASN	0	0.050	0.010	28.871	0.368	0.368	0.000	0.000	0.000	0.000
427	A	428	ALA	0	0.021	0.015	30.333	-0.332	-0.332	0.000	0.000	0.000	0.000
428	A	429	GLU	-1	-0.928	-0.969	31.177	-9.302	-9.302	0.000	0.000	0.000	0.000
429	A	430	GLY	0	-0.017	-0.005	27.608	-0.199	-0.199	0.000	0.000	0.000	0.000
430	A	431	GLN	0	-0.048	-0.024	26.777	-0.270	-0.270	0.000	0.000	0.000	0.000
431	A	432	ILE	0	-0.007	-0.002	23.229	0.130	0.130	0.000	0.000	0.000	0.000
432	A	433	THR	0	-0.039	-0.014	27.385	0.218	0.218	0.000	0.000	0.000	0.000
433	A	434	ALA	0	0.014	-0.008	28.372	-0.328	-0.328	0.000	0.000	0.000	0.000
434	A	435	VAL	0	-0.018	0.001	30.111	0.319	0.319	0.000	0.000	0.000	0.000
435	A	436	HIS	0	-0.027	-0.035	29.228	-0.341	-0.341	0.000	0.000	0.000	0.000
436	A	437	LEU	0	-0.037	-0.006	34.277	0.260	0.260	0.000	0.000	0.000	0.000
437	A	438	ALA	0	0.000	-0.006	36.977	-0.185	-0.185	0.000	0.000	0.000	0.000
438	A	439	GLY	0	0.046	0.027	39.617	0.114	0.114	0.000	0.000	0.000	0.000
439	A	440	ALA	0	0.019	0.002	36.554	-0.172	-0.172	0.000	0.000	0.000	0.000
440	A	441	GLY	0	0.022	0.012	37.376	0.229	0.229	0.000	0.000	0.000	0.000
441	A	442	ASN	0	0.006	-0.016	38.144	0.120	0.120	0.000	0.000	0.000	0.000
442	A	443	MET	0	-0.014	0.016	40.900	0.121	0.121	0.000	0.000	0.000	0.000
443	A	444	VAL	0	-0.008	0.005	41.420	0.178	0.178	0.000	0.000	0.000	0.000
444	A	445	SER	0	0.025	-0.019	42.012	0.163	0.163	0.000	0.000	0.000	0.000
445	A	446	LEU	0	0.010	0.010	44.644	0.158	0.158	0.000	0.000	0.000	0.000
446	A	447	LEU	0	0.010	0.013	46.773	0.190	0.190	0.000	0.000	0.000	0.000
447	A	448	ILE	0	0.007	0.006	45.407	0.147	0.147	0.000	0.000	0.000	0.000
448	A	449	LYS	1	0.828	0.906	48.722	6.372	6.372	0.000	0.000	0.000	0.000
449	A	450	THR	0	-0.060	-0.039	50.481	0.152	0.152	0.000	0.000	0.000	0.000
450	A	451	GLU	-1	-0.856	-0.944	52.588	-5.854	-5.854	0.000	0.000	0.000	0.000
451	A	452	LEU	0	-0.023	-0.011	51.527	0.098	0.098	0.000	0.000	0.000	0.000
452	A	453	GLY	0	-0.010	0.013	55.020	0.094	0.094	0.000	0.000	0.000	0.000
453	A	454	LEU	0	-0.033	-0.008	50.521	0.029	0.029	0.000	0.000	0.000	0.000
454	A	455	GLU	-1	-0.839	-0.914	53.094	-5.763	-5.763	0.000	0.000	0.000	0.000
455	A	456	ASP	-1	-0.872	-0.949	48.224	-6.660	-6.660	0.000	0.000	0.000	0.000
456	A	457	LEU	0	0.027	-0.011	44.232	-0.009	-0.009	0.000	0.000	0.000	0.000
457	A	458	SER	0	-0.029	-0.003	44.008	-0.186	-0.186	0.000	0.000	0.000	0.000
458	A	459	LEU	0	0.026	0.014	44.895	-0.139	-0.139	0.000	0.000	0.000	0.000
459	A	460	ALA	0	0.028	0.016	46.874	-0.020	-0.020	0.000	0.000	0.000	0.000
460	A	461	GLU	-1	-0.807	-0.886	39.358	-8.225	-8.225	0.000	0.000	0.000	0.000
461	A	462	ALA	0	-0.070	-0.041	42.522	-0.158	-0.158	0.000	0.000	0.000	0.000
462	A	463	ILE	0	0.039	0.007	43.959	-0.068	-0.068	0.000	0.000	0.000	0.000
463	A	464	LYS	1	0.777	0.894	39.138	8.085	8.085	0.000	0.000	0.000	0.000
464	A	465	LYS	1	0.904	0.953	36.417	8.552	8.552	0.000	0.000	0.000	0.000
465	A	466	TYR	0	-0.010	0.001	38.428	-0.220	-0.220	0.000	0.000	0.000	0.000
466	A	467	PRO	0	-0.008	0.015	42.624	0.138	0.138	0.000	0.000	0.000	0.000
467	A	468	LEU	0	0.010	-0.013	45.563	0.044	0.044	0.000	0.000	0.000	0.000
468	A	469	ALA	0	0.008	0.000	49.318	-0.005	-0.005	0.000	0.000	0.000	0.000
469	A	470	LYS	1	0.858	0.927	52.064	5.491	5.491	0.000	0.000	0.000	0.000
470	A	471	VAL	0	0.009	0.006	55.327	0.008	0.008	0.000	0.000	0.000	0.000
471	A	472	GLU	-1	-0.897	-0.942	57.377	-5.394	-5.394	0.000	0.000	0.000	0.000
472	A	473	SER	0	-0.011	-0.029	59.598	0.126	0.126	0.000	0.000	0.000	0.000
473	A	474	LEU	0	0.027	0.004	59.301	-0.087	-0.087	0.000	0.000	0.000	0.000
474	A	475	PHE	0	0.020	0.025	57.971	-0.022	-0.022	0.000	0.000	0.000	0.000
475	A	476	SER	0	-0.003	0.020	56.431	-0.043	-0.043	0.000	0.000	0.000	0.000
476	A	477	ILE	0	0.030	0.026	50.660	0.068	0.068	0.000	0.000	0.000	0.000
477	A	478	ARG	1	0.832	0.919	54.603	5.547	5.547	0.000	0.000	0.000	0.000
478	A	479	HIS	0	0.020	-0.005	48.012	-0.060	-0.060	0.000	0.000	0.000	0.000
479	A	480	GLU	-1	-0.731	-0.841	47.994	-6.707	-6.707	0.000	0.000	0.000	0.000
480	A	481	ASN	0	-0.045	-0.019	47.988	0.130	0.130	0.000	0.000	0.000	0.000
481	A	482	GLY	0	0.003	0.006	50.946	0.057	0.057	0.000	0.000	0.000	0.000
482	A	483	ALA	0	-0.018	-0.009	51.688	0.138	0.138	0.000	0.000	0.000	0.000
483	A	484	VAL	0	-0.019	-0.017	53.665	-0.031	-0.031	0.000	0.000	0.000	0.000
484	A	485	GLU	-1	-0.880	-0.918	49.351	-6.649	-6.649	0.000	0.000	0.000	0.000
485	A	486	PHE	0	-0.031	-0.033	53.347	0.112	0.112	0.000	0.000	0.000	0.000
486	A	487	PHE	0	0.006	0.001	50.092	-0.075	-0.075	0.000	0.000	0.000	0.000
487	A	488	ARG	1	0.892	0.940	52.026	6.177	6.177	0.000	0.000	0.000	0.000
488	A	489	GLU	-1	-0.862	-0.934	53.490	-5.801	-5.801	0.000	0.000	0.000	0.000
489	A	490	ALA	0	-0.038	-0.014	56.071	-0.008	-0.008	0.000	0.000	0.000	0.000
490	A	491	LEU	0	-0.014	-0.005	53.849	-0.080	-0.080	0.000	0.000	0.000	0.000
491	A	492	SER	0	0.025	0.008	54.454	0.129	0.129	0.000	0.000	0.000	0.000
492	A	493	PRO	0	0.039	-0.004	57.140	0.000	0.000	0.000	0.000	0.000	0.000
493	A	494	ALA	0	-0.003	0.007	56.366	0.044	0.044	0.000	0.000	0.000	0.000
494	A	495	VAL	0	0.032	0.013	53.575	-0.020	-0.020	0.000	0.000	0.000	0.000
495	A	496	PHE	0	0.023	0.009	56.677	0.006	0.006	0.000	0.000	0.000	0.000
496	A	497	ALA	0	-0.023	-0.007	60.047	0.033	0.033	0.000	0.000	0.000	0.000
497	A	498	LYS	1	0.862	0.945	56.453	5.658	5.658	0.000	0.000	0.000	0.000
498	A	499	VAL	0	0.011	0.008	53.084	-0.004	-0.004	0.000	0.000	0.000	0.000
499	A	500	VAL	0	-0.002	-0.006	50.723	0.005	0.005	0.000	0.000	0.000	0.000
500	A	501	TYR	0	0.022	0.006	44.740	-0.098	-0.098	0.000	0.000	0.000	0.000
501	A	502	ILE	0	-0.010	0.000	44.701	0.036	0.036	0.000	0.000	0.000	0.000
502	A	503	LYS	1	0.917	0.951	40.103	7.727	7.727	0.000	0.000	0.000	0.000
503	A	504	GLU	-1	-0.936	-0.975	38.172	-8.444	-8.444	0.000	0.000	0.000	0.000
504	A	505	GLY	0	-0.010	0.007	41.203	0.047	0.047	0.000	0.000	0.000	0.000
505	A	506	GLU	-1	-0.939	-0.957	44.543	-6.660	-6.660	0.000	0.000	0.000	0.000
506	A	507	LEU	0	-0.015	-0.012	46.573	-0.038	-0.038	0.000	0.000	0.000	0.000
507	A	508	VAL	0	-0.003	-0.006	46.661	0.099	0.099	0.000	0.000	0.000	0.000
508	A	509	PRO	0	-0.016	-0.023	49.840	0.019	0.019	0.000	0.000	0.000	0.000
509	A	510	ILE	0	-0.018	-0.002	50.360	-0.104	-0.104	0.000	0.000	0.000	0.000
510	A	511	ASP	-1	-0.877	-0.918	53.634	-5.679	-5.679	0.000	0.000	0.000	0.000
511	A	512	ASN	0	-0.015	-0.020	55.657	0.040	0.040	0.000	0.000	0.000	0.000
512	A	513	ALA	0	0.043	0.022	57.567	0.011	0.011	0.000	0.000	0.000	0.000
513	A	514	SER	0	-0.043	-0.011	56.413	0.067	0.067	0.000	0.000	0.000	0.000
514	A	515	PRO	0	0.024	0.015	57.476	-0.067	-0.067	0.000	0.000	0.000	0.000
515	A	516	LEU	0	0.021	0.017	52.607	-0.097	-0.097	0.000	0.000	0.000	0.000
516	A	517	GLU	-1	-0.886	-0.962	53.710	-5.812	-5.812	0.000	0.000	0.000	0.000
517	A	518	LYS	1	0.887	0.948	54.615	5.710	5.710	0.000	0.000	0.000	0.000
518	A	519	ILE	0	0.032	0.013	50.733	-0.095	-0.095	0.000	0.000	0.000	0.000
519	A	520	ARG	1	0.920	0.962	48.860	6.350	6.350	0.000	0.000	0.000	0.000
520	A	521	LEU	0	-0.036	-0.012	49.876	-0.126	-0.126	0.000	0.000	0.000	0.000
521	A	522	VAL	0	0.013	0.013	50.344	-0.094	-0.094	0.000	0.000	0.000	0.000
522	A	523	ARG	1	0.723	0.811	45.060	6.907	6.907	0.000	0.000	0.000	0.000
523	A	524	ARG	1	0.848	0.929	45.634	6.771	6.771	0.000	0.000	0.000	0.000
524	A	525	GLN	0	0.093	0.038	46.432	-0.095	-0.095	0.000	0.000	0.000	0.000
525	A	526	ALA	0	-0.009	0.001	46.395	-0.054	-0.054	0.000	0.000	0.000	0.000
526	A	527	LYS	1	0.733	0.858	41.406	7.566	7.566	0.000	0.000	0.000	0.000
527	A	528	GLU	-1	-0.950	-0.987	42.871	-6.955	-6.955	0.000	0.000	0.000	0.000
528	A	529	LYS	1	0.884	0.920	44.497	6.217	6.217	0.000	0.000	0.000	0.000
529	A	530	VAL	0	0.013	0.036	40.969	0.020	0.020	0.000	0.000	0.000	0.000
530	A	531	PHE	0	0.038	0.011	36.292	-0.103	-0.103	0.000	0.000	0.000	0.000
531	A	532	VAL	0	0.013	0.021	39.733	-0.178	-0.178	0.000	0.000	0.000	0.000
532	A	533	THR	0	-0.023	-0.018	41.754	-0.040	-0.040	0.000	0.000	0.000	0.000
533	A	534	ASN	0	0.028	-0.004	38.496	0.124	0.124	0.000	0.000	0.000	0.000
534	A	535	CYS	0	-0.053	-0.016	37.247	-0.239	-0.239	0.000	0.000	0.000	0.000
535	A	536	LEU	0	-0.026	-0.016	38.267	-0.072	-0.072	0.000	0.000	0.000	0.000
536	A	537	ARG	1	0.785	0.853	40.847	7.676	7.676	0.000	0.000	0.000	0.000
537	A	538	ALA	0	0.010	0.006	35.336	0.006	0.006	0.000	0.000	0.000	0.000
538	A	539	LEU	0	0.009	-0.004	34.811	-0.070	-0.070	0.000	0.000	0.000	0.000
539	A	540	ARG	1	0.872	0.960	37.789	7.200	7.200	0.000	0.000	0.000	0.000
540	A	541	GLN	0	-0.016	-0.005	37.029	-0.017	-0.017	0.000	0.000	0.000	0.000
541	A	542	VAL	0	-0.012	-0.007	34.007	0.001	0.001	0.000	0.000	0.000	0.000
542	A	543	SER	0	-0.003	-0.018	37.129	-0.056	-0.056	0.000	0.000	0.000	0.000
543	A	544	PRO	0	-0.017	-0.002	40.119	0.122	0.122	0.000	0.000	0.000	0.000
544	A	545	GLY	0	-0.016	-0.008	43.840	0.001	0.001	0.000	0.000	0.000	0.000
545	A	546	GLY	0	0.004	-0.004	43.334	0.109	0.109	0.000	0.000	0.000	0.000
546	A	547	SER	0	0.011	-0.003	41.376	0.120	0.120	0.000	0.000	0.000	0.000
547	A	548	ILE	0	-0.045	0.002	39.719	0.092	0.092	0.000	0.000	0.000	0.000
548	A	549	ARG	1	0.873	0.890	38.802	7.078	7.078	0.000	0.000	0.000	0.000
549	A	550	ASP	-1	-0.837	-0.885	37.313	-8.024	-8.024	0.000	0.000	0.000	0.000
550	A	551	ILE	0	-0.060	-0.023	32.964	-0.260	-0.260	0.000	0.000	0.000	0.000
551	A	552	ALA	0	0.023	0.019	33.500	0.194	0.194	0.000	0.000	0.000	0.000
552	A	553	PHE	0	-0.005	-0.006	30.594	0.086	0.086	0.000	0.000	0.000	0.000
553	A	554	VAL	0	0.023	-0.001	31.741	-0.114	-0.114	0.000	0.000	0.000	0.000
554	A	555	VAL	0	0.002	0.002	26.093	0.095	0.095	0.000	0.000	0.000	0.000
555	A	556	LEU	0	-0.021	0.009	29.549	-0.008	-0.008	0.000	0.000	0.000	0.000
556	A	557	VAL	0	0.040	0.000	24.995	-0.240	-0.240	0.000	0.000	0.000	0.000
557	A	558	GLY	0	0.088	0.065	27.539	0.406	0.406	0.000	0.000	0.000	0.000
558	A	559	GLY	0	-0.019	-0.014	28.852	0.188	0.188	0.000	0.000	0.000	0.000
559	A	560	SER	0	-0.035	-0.029	31.395	0.208	0.208	0.000	0.000	0.000	0.000
560	A	561	SER	0	-0.009	-0.022	30.735	0.387	0.387	0.000	0.000	0.000	0.000
561	A	562	LEU	0	-0.037	-0.018	28.885	-0.126	-0.126	0.000	0.000	0.000	0.000
562	A	563	ASP	-1	-0.778	-0.874	32.900	-7.974	-7.974	0.000	0.000	0.000	0.000
563	A	564	PHE	0	-0.015	-0.009	36.592	-0.102	-0.102	0.000	0.000	0.000	0.000
564	A	565	GLU	-1	-0.801	-0.866	38.889	-7.056	-7.056	0.000	0.000	0.000	0.000
565	A	566	ILE	0	0.009	0.003	37.008	0.039	0.039	0.000	0.000	0.000	0.000
566	A	567	PRO	0	0.014	0.005	34.336	0.055	0.055	0.000	0.000	0.000	0.000
567	A	568	GLN	0	0.050	0.020	36.435	-0.042	-0.042	0.000	0.000	0.000	0.000
568	A	569	LEU	0	-0.017	-0.009	39.068	0.188	0.188	0.000	0.000	0.000	0.000
569	A	570	ILE	0	0.008	0.002	36.720	0.136	0.136	0.000	0.000	0.000	0.000
570	A	571	THR	0	-0.053	-0.045	36.661	0.051	0.051	0.000	0.000	0.000	0.000
571	A	572	GLU	-1	-0.874	-0.924	38.964	-7.021	-7.021	0.000	0.000	0.000	0.000
572	A	573	ALA	0	-0.005	0.003	42.321	0.134	0.134	0.000	0.000	0.000	0.000
573	A	574	LEU	0	-0.005	-0.019	37.334	0.129	0.129	0.000	0.000	0.000	0.000
574	A	575	SER	0	-0.004	0.002	41.048	0.073	0.073	0.000	0.000	0.000	0.000
575	A	576	HIS	1	0.812	0.899	42.044	7.110	7.110	0.000	0.000	0.000	0.000
576	A	577	TYR	0	0.043	0.022	41.824	0.179	0.179	0.000	0.000	0.000	0.000
577	A	578	GLY	0	-0.072	-0.025	41.806	-0.016	-0.016	0.000	0.000	0.000	0.000
578	A	579	VAL	0	-0.025	0.004	36.225	-0.132	-0.132	0.000	0.000	0.000	0.000
579	A	580	VAL	0	-0.002	0.000	33.621	0.119	0.119	0.000	0.000	0.000	0.000
580	A	581	ALA	0	0.032	0.018	34.006	-0.297	-0.297	0.000	0.000	0.000	0.000
581	A	582	GLY	0	0.040	0.028	33.193	0.261	0.261	0.000	0.000	0.000	0.000
582	A	583	GLN	0	-0.062	-0.032	29.705	-0.385	-0.385	0.000	0.000	0.000	0.000
583	A	584	GLY	0	0.018	0.010	27.004	-0.068	-0.068	0.000	0.000	0.000	0.000
584	A	585	ASN	0	-0.023	-0.026	24.225	-0.196	-0.196	0.000	0.000	0.000	0.000
585	A	586	ILE	0	0.040	0.040	19.180	-0.188	-0.188	0.000	0.000	0.000	0.000
586	A	587	ARG	1	0.865	0.906	15.134	18.684	18.684	0.000	0.000	0.000	0.000
587	A	588	GLY	0	-0.016	0.000	19.196	-0.170	-0.170	0.000	0.000	0.000	0.000
588	A	589	THR	0	-0.084	-0.052	19.000	0.274	0.274	0.000	0.000	0.000	0.000
589	A	590	GLU	-1	-0.784	-0.844	18.543	-16.582	-16.582	0.000	0.000	0.000	0.000
590	A	591	GLY	0	0.013	0.021	21.897	0.479	0.479	0.000	0.000	0.000	0.000
591	A	592	PRO	0	-0.010	0.002	24.536	-0.460	-0.460	0.000	0.000	0.000	0.000
592	A	593	ARG	1	0.904	0.925	22.857	12.748	12.748	0.000	0.000	0.000	0.000
593	A	594	ASN	0	0.031	-0.011	17.169	-1.002	-1.002	0.000	0.000	0.000	0.000
594	A	595	ALA	0	-0.001	0.015	18.685	-0.924	-0.924	0.000	0.000	0.000	0.000
595	A	596	VAL	0	0.065	0.030	18.558	-0.815	-0.815	0.000	0.000	0.000	0.000
596	A	597	ALA	0	0.001	0.005	15.693	-0.788	-0.788	0.000	0.000	0.000	0.000
597	A	598	THR	0	0.024	-0.006	14.317	-1.851	-1.851	0.000	0.000	0.000	0.000
598	A	599	GLY	0	-0.002	0.005	14.206	-1.126	-1.126	0.000	0.000	0.000	0.000
599	A	600	LEU	0	-0.036	-0.020	13.201	-0.702	-0.702	0.000	0.000	0.000	0.000
600	A	601	LEU	0	-0.048	-0.002	8.481	-1.291	-1.291	0.000	0.000	0.000	0.000
601	A	602	LEU	0	-0.028	-0.022	9.500	-2.350	-2.350	0.000	0.000	0.000	0.000
602	A	603	ALA	0	-0.031	-0.020	10.917	-0.731	-0.731	0.000	0.000	0.000	0.000
603	A	604	GLY	0	0.015	-0.019	8.488	-0.051	-0.051	0.000	0.000	0.000	0.000
604	A	605	GLN	0	-0.069	-0.054	6.077	-4.170	-4.170	0.000	0.000	0.000	0.000
605	A	606	ALA	0	-0.066	-0.022	7.167	-0.764	-0.764	0.000	0.000	0.000	0.000
606	A	607	ASN	-1	-0.917	-0.928	7.443	-31.670	-31.670	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)