FMO DATABASE

FMODB ID: 3Q22L

Calculation Name: 3D3A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D3A

Chain ID: A

ChEMBL ID:

UniProt ID: Q8AB22

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	609
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14611181.328848
FMO2-HF: Nuclear repulsion	14364483.303636
FMO2-HF: Total energy	-246698.025212
FMO2-MP2: Total energy	-247411.835338

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:22:SER)

Summations of interaction energy for fragment #1(A:22:SER)

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.
-11.463	-7.871	0.105	-2.056	-1.64	-0.006

Interaction energy analysis for fragmet #1(A:22:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.003

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	24	SER	0	-0.026	-0.021	2.829	-6.779	-3.356	0.106	-2.049	-1.480	-0.006
4	A	25	GLU	-1	-0.965	-0.976	4.669	-1.986	-1.817	-0.001	-0.007	-0.160	0.000
5	A	26	GLY	0	0.003	0.019	6.885	0.472	0.472	0.000	0.000	0.000	0.000
6	A	27	THR	0	0.004	-0.020	10.505	0.035	0.035	0.000	0.000	0.000	0.000
7	A	28	PHE	0	0.053	0.010	13.347	0.050	0.050	0.000	0.000	0.000	0.000
8	A	29	GLU	-1	-0.966	-0.979	16.739	-0.542	-0.542	0.000	0.000	0.000	0.000
9	A	30	VAL	0	-0.021	-0.016	19.240	0.017	0.017	0.000	0.000	0.000	0.000
10	A	31	GLY	0	0.035	0.021	22.861	0.010	0.010	0.000	0.000	0.000	0.000
11	A	32	LYS	1	0.843	0.902	24.549	0.213	0.213	0.000	0.000	0.000	0.000
12	A	33	ASN	0	-0.079	-0.069	28.216	0.000	0.000	0.000	0.000	0.000	0.000
13	A	34	THR	0	0.011	-0.007	25.483	0.006	0.006	0.000	0.000	0.000	0.000
14	A	35	PHE	0	-0.038	-0.002	22.541	0.004	0.004	0.000	0.000	0.000	0.000
15	A	36	LEU	0	-0.002	0.006	20.330	0.018	0.018	0.000	0.000	0.000	0.000
16	A	37	LEU	0	0.000	0.006	16.484	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	38	ASN	0	0.004	-0.013	13.689	-0.090	-0.090	0.000	0.000	0.000	0.000
18	A	39	GLY	0	0.009	0.003	16.062	0.019	0.019	0.000	0.000	0.000	0.000
19	A	40	GLU	-1	-0.901	-0.937	18.971	-0.422	-0.422	0.000	0.000	0.000	0.000
20	A	41	PRO	0	-0.042	-0.010	21.706	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	42	PHE	0	-0.009	-0.016	22.114	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	43	VAL	0	0.001	0.005	24.154	0.017	0.017	0.000	0.000	0.000	0.000
23	A	44	VAL	0	0.010	-0.004	23.214	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	45	LYS	1	0.930	0.978	25.848	0.333	0.333	0.000	0.000	0.000	0.000
25	A	46	ALA	0	0.031	-0.017	25.537	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	47	ALA	0	0.031	0.010	26.638	0.025	0.025	0.000	0.000	0.000	0.000
27	A	48	GLU	-1	-0.794	-0.859	26.976	-0.221	-0.221	0.000	0.000	0.000	0.000
28	A	49	ILE	0	-0.014	-0.014	26.226	0.012	0.012	0.000	0.000	0.000	0.000
29	A	50	HIS	0	0.077	0.043	27.268	0.008	0.008	0.000	0.000	0.000	0.000
30	A	51	TYR	0	0.011	-0.054	24.295	0.010	0.010	0.000	0.000	0.000	0.000
31	A	52	PRO	0	-0.012	-0.001	27.047	0.010	0.010	0.000	0.000	0.000	0.000
32	A	53	ARG	1	0.779	0.868	29.704	0.116	0.116	0.000	0.000	0.000	0.000
33	A	54	ILE	0	0.003	0.010	28.610	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	55	PRO	0	-0.005	0.009	29.868	0.001	0.001	0.000	0.000	0.000	0.000
35	A	56	LYS	1	1.020	1.010	26.142	0.061	0.061	0.000	0.000	0.000	0.000
36	A	57	GLU	-1	-0.922	-0.981	26.851	-0.090	-0.090	0.000	0.000	0.000	0.000
37	A	58	TYR	0	-0.063	-0.067	29.128	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	59	TRP	0	-0.027	0.010	22.808	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	60	GLU	-1	-0.876	-0.935	23.953	-0.239	-0.239	0.000	0.000	0.000	0.000
40	A	61	HIS	0	0.010	0.009	25.766	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	62	ARG	1	0.885	0.936	28.669	0.132	0.132	0.000	0.000	0.000	0.000
42	A	63	ILE	0	0.022	0.025	22.244	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	64	LYS	1	0.886	0.938	24.734	0.263	0.263	0.000	0.000	0.000	0.000
44	A	65	MET	0	-0.018	0.004	27.828	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	66	CYS	0	-0.007	0.011	27.231	0.008	0.008	0.000	0.000	0.000	0.000
46	A	67	LYS	1	0.950	0.980	23.238	0.397	0.397	0.000	0.000	0.000	0.000
47	A	68	ALA	0	-0.015	0.003	27.669	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	69	LEU	0	-0.059	-0.015	31.000	0.012	0.012	0.000	0.000	0.000	0.000
49	A	70	GLY	0	0.074	0.017	30.274	0.011	0.011	0.000	0.000	0.000	0.000
50	A	71	MET	0	-0.100	-0.022	27.615	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	72	ASN	0	0.001	0.014	23.689	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	73	THR	0	-0.001	-0.035	21.233	-0.062	-0.062	0.000	0.000	0.000	0.000
53	A	74	ILE	0	-0.025	0.010	22.201	0.042	0.042	0.000	0.000	0.000	0.000
54	A	75	CYS	0	-0.052	-0.018	22.348	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	76	LEU	0	0.001	-0.009	20.585	0.024	0.024	0.000	0.000	0.000	0.000
56	A	77	TYR	0	-0.013	-0.020	23.393	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	78	VAL	0	-0.019	-0.001	21.520	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	79	PHE	0	-0.021	-0.021	24.821	0.011	0.011	0.000	0.000	0.000	0.000
59	A	80	TRP	0	0.025	-0.014	27.154	0.004	0.004	0.000	0.000	0.000	0.000
60	A	81	ASN	0	-0.027	-0.009	28.154	0.004	0.004	0.000	0.000	0.000	0.000
61	A	82	PHE	0	0.001	0.002	27.454	0.010	0.010	0.000	0.000	0.000	0.000
62	A	83	HIS	0	0.042	0.067	24.047	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	84	GLU	-1	-0.730	-0.832	27.189	0.039	0.039	0.000	0.000	0.000	0.000
64	A	85	PRO	0	-0.027	-0.015	29.339	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	86	GLU	-1	-0.869	-0.952	32.235	0.021	0.021	0.000	0.000	0.000	0.000
66	A	87	GLU	-1	-0.881	-0.900	31.817	0.048	0.048	0.000	0.000	0.000	0.000
67	A	88	GLY	0	-0.039	-0.030	29.167	0.007	0.007	0.000	0.000	0.000	0.000
68	A	89	ARG	1	0.847	0.927	28.607	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	90	TYR	0	0.004	0.002	24.299	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	91	ASP	-1	-0.881	-0.946	25.538	0.017	0.017	0.000	0.000	0.000	0.000
71	A	92	PHE	0	0.029	-0.003	20.810	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	93	ALA	0	0.049	0.042	21.838	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	94	GLY	0	-0.007	-0.018	24.106	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	95	GLN	0	0.015	-0.019	24.870	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	96	LYS	1	0.815	0.913	25.341	0.011	0.011	0.000	0.000	0.000	0.000
76	A	97	ASP	-1	-0.853	-0.912	19.430	-0.087	-0.087	0.000	0.000	0.000	0.000
77	A	98	ILE	0	0.037	0.005	18.876	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	99	ALA	0	0.085	0.040	15.403	-0.048	-0.048	0.000	0.000	0.000	0.000
79	A	100	ALA	0	-0.056	-0.024	16.787	-0.064	-0.064	0.000	0.000	0.000	0.000
80	A	101	PHE	0	0.010	0.009	18.754	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	102	CYS	0	0.013	0.008	16.013	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	103	ARG	1	0.983	0.995	13.314	0.200	0.200	0.000	0.000	0.000	0.000
83	A	104	LEU	0	0.024	0.018	16.152	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	105	ALA	0	-0.025	-0.008	18.672	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	106	GLN	0	-0.028	-0.014	11.269	0.053	0.053	0.000	0.000	0.000	0.000
86	A	107	GLU	-1	-0.955	-0.980	16.266	-0.431	-0.431	0.000	0.000	0.000	0.000
87	A	108	ASN	0	-0.102	-0.051	17.881	0.055	0.055	0.000	0.000	0.000	0.000
88	A	109	GLY	0	-0.013	-0.015	18.572	0.035	0.035	0.000	0.000	0.000	0.000
89	A	110	MET	0	-0.049	-0.005	19.613	0.023	0.023	0.000	0.000	0.000	0.000
90	A	111	TYR	0	0.030	0.019	15.615	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	112	VAL	0	-0.011	-0.012	17.523	0.074	0.074	0.000	0.000	0.000	0.000
92	A	113	ILE	0	0.010	0.021	18.328	-0.046	-0.046	0.000	0.000	0.000	0.000
93	A	114	VAL	0	0.016	0.000	17.899	0.031	0.031	0.000	0.000	0.000	0.000
94	A	115	ARG	1	0.815	0.878	20.848	0.210	0.210	0.000	0.000	0.000	0.000
95	A	116	PRO	0	0.012	-0.018	21.114	0.015	0.015	0.000	0.000	0.000	0.000
96	A	117	GLY	0	0.031	0.046	23.220	0.022	0.022	0.000	0.000	0.000	0.000
97	A	118	PRO	0	-0.017	-0.029	26.482	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	119	TYR	0	-0.038	-0.053	28.253	0.004	0.004	0.000	0.000	0.000	0.000
99	A	120	VAL	0	0.015	-0.008	28.104	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	121	CYS	0	-0.072	0.000	30.945	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	122	ALA	0	0.094	0.035	32.345	0.006	0.006	0.000	0.000	0.000	0.000
102	A	123	GLU	-1	-0.813	-0.879	34.472	-0.098	-0.098	0.000	0.000	0.000	0.000
103	A	124	TRP	0	-0.044	-0.031	32.136	0.001	0.001	0.000	0.000	0.000	0.000
104	A	125	GLU	-1	-0.750	-0.868	35.997	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	126	MET	0	-0.051	-0.009	35.687	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	127	GLY	0	-0.008	-0.005	35.059	0.000	0.000	0.000	0.000	0.000	0.000
107	A	128	GLY	0	-0.040	-0.012	31.506	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	129	LEU	0	0.038	0.016	31.587	0.006	0.006	0.000	0.000	0.000	0.000
109	A	130	PRO	0	0.034	0.019	31.589	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	131	TRP	0	0.031	0.013	34.326	0.001	0.001	0.000	0.000	0.000	0.000
111	A	132	TRP	0	-0.061	-0.027	31.188	0.002	0.002	0.000	0.000	0.000	0.000
112	A	133	LEU	0	0.041	0.014	33.420	0.005	0.005	0.000	0.000	0.000	0.000
113	A	134	LEU	0	-0.018	-0.014	37.313	0.002	0.002	0.000	0.000	0.000	0.000
114	A	135	LYS	1	0.839	0.948	39.468	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	136	LYS	1	0.794	0.917	39.066	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	137	LYS	1	0.965	0.955	42.159	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	138	ASP	-1	-0.921	-0.960	44.412	0.008	0.008	0.000	0.000	0.000	0.000
118	A	139	ILE	0	-0.050	-0.014	37.293	0.000	0.000	0.000	0.000	0.000	0.000
119	A	140	LYS	1	0.913	0.971	39.717	0.006	0.006	0.000	0.000	0.000	0.000
120	A	141	LEU	0	-0.015	-0.037	36.455	0.001	0.001	0.000	0.000	0.000	0.000
121	A	142	ARG	1	0.798	0.906	33.345	0.069	0.069	0.000	0.000	0.000	0.000
122	A	143	GLU	-1	-0.821	-0.916	35.159	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	144	GLN	0	-0.005	-0.032	32.542	0.001	0.001	0.000	0.000	0.000	0.000
124	A	145	ASP	-1	-0.768	-0.857	35.154	0.015	0.015	0.000	0.000	0.000	0.000
125	A	146	PRO	0	0.015	-0.008	34.725	0.001	0.001	0.000	0.000	0.000	0.000
126	A	147	TYR	0	-0.082	-0.081	33.724	0.002	0.002	0.000	0.000	0.000	0.000
127	A	148	TYR	0	0.028	-0.004	31.863	0.002	0.002	0.000	0.000	0.000	0.000
128	A	149	MET	0	-0.002	0.010	29.708	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	150	GLU	-1	-0.898	-0.940	28.737	0.072	0.072	0.000	0.000	0.000	0.000
130	A	151	ARG	1	0.860	0.927	28.377	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	152	VAL	0	0.019	0.022	26.623	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	153	LYS	1	0.949	0.972	23.947	-0.086	-0.086	0.000	0.000	0.000	0.000
133	A	154	LEU	0	-0.077	-0.036	23.358	0.007	0.007	0.000	0.000	0.000	0.000
134	A	155	PHE	0	0.010	0.011	23.271	0.005	0.005	0.000	0.000	0.000	0.000
135	A	156	LEU	0	0.032	0.006	21.411	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	157	ASN	0	0.017	-0.003	19.057	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	158	GLU	-1	-0.903	-0.931	18.142	0.131	0.131	0.000	0.000	0.000	0.000
138	A	159	VAL	0	0.001	0.000	18.405	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	160	GLY	0	0.018	0.008	15.705	-0.044	-0.044	0.000	0.000	0.000	0.000
140	A	161	LYS	1	0.798	0.883	13.937	-0.199	-0.199	0.000	0.000	0.000	0.000
141	A	162	GLN	0	-0.064	-0.018	13.784	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	163	LEU	0	0.007	-0.009	13.782	-0.048	-0.048	0.000	0.000	0.000	0.000
143	A	164	ALA	0	0.035	0.034	11.475	-0.123	-0.123	0.000	0.000	0.000	0.000
144	A	165	ASP	-1	-0.958	-0.996	6.893	-0.203	-0.203	0.000	0.000	0.000	0.000
145	A	166	LEU	0	-0.008	-0.006	8.080	-0.285	-0.285	0.000	0.000	0.000	0.000
146	A	167	GLN	0	-0.027	-0.004	9.973	0.025	0.025	0.000	0.000	0.000	0.000
147	A	168	ILE	0	0.021	0.021	9.592	-0.302	-0.302	0.000	0.000	0.000	0.000
148	A	169	SER	0	-0.006	0.000	9.152	-0.346	-0.346	0.000	0.000	0.000	0.000
149	A	170	LYS	1	0.891	0.937	5.475	0.173	0.173	0.000	0.000	0.000	0.000
150	A	171	GLY	0	0.027	0.025	5.793	-0.458	-0.458	0.000	0.000	0.000	0.000
151	A	172	GLY	0	-0.012	0.006	7.716	0.412	0.412	0.000	0.000	0.000	0.000
152	A	173	ASN	0	-0.025	-0.029	10.404	-0.062	-0.062	0.000	0.000	0.000	0.000
153	A	174	ILE	0	-0.017	-0.002	13.387	0.114	0.114	0.000	0.000	0.000	0.000
154	A	175	ILE	0	0.046	0.016	14.242	-0.096	-0.096	0.000	0.000	0.000	0.000
155	A	176	MET	0	-0.026	-0.010	16.795	0.033	0.033	0.000	0.000	0.000	0.000
156	A	177	VAL	0	-0.015	0.002	17.059	0.005	0.005	0.000	0.000	0.000	0.000
157	A	178	GLN	0	-0.056	-0.044	20.042	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	179	VAL	0	-0.025	-0.010	23.490	0.013	0.013	0.000	0.000	0.000	0.000
159	A	180	GLU	-1	-0.745	-0.829	25.587	-0.072	-0.072	0.000	0.000	0.000	0.000
160	A	181	ASN	0	0.042	0.010	28.112	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	182	GLU	-1	-0.758	-0.859	30.770	-0.102	-0.102	0.000	0.000	0.000	0.000
162	A	183	TYR	0	-0.057	-0.049	33.167	0.008	0.008	0.000	0.000	0.000	0.000
163	A	184	GLY	0	0.015	0.007	34.965	0.009	0.009	0.000	0.000	0.000	0.000
164	A	185	ALA	0	-0.071	-0.023	37.582	0.005	0.005	0.000	0.000	0.000	0.000
165	A	186	PHE	0	-0.108	-0.058	37.616	0.006	0.006	0.000	0.000	0.000	0.000
166	A	187	GLY	0	-0.009	-0.018	38.860	0.007	0.007	0.000	0.000	0.000	0.000
167	A	188	ILE	0	-0.050	-0.024	38.577	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	189	ASP	-1	-0.840	-0.924	36.385	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	190	LYS	1	0.995	0.998	33.920	0.071	0.071	0.000	0.000	0.000	0.000
170	A	191	PRO	0	-0.022	0.015	32.542	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	192	TYR	0	0.045	0.011	31.656	0.005	0.005	0.000	0.000	0.000	0.000
172	A	193	ILE	0	-0.020	-0.004	29.282	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	194	SER	0	-0.047	-0.052	28.226	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	195	GLU	-1	-0.811	-0.894	27.048	0.003	0.003	0.000	0.000	0.000	0.000
175	A	196	ILE	0	-0.017	-0.007	25.903	0.002	0.002	0.000	0.000	0.000	0.000
176	A	197	ARG	1	0.844	0.902	23.153	0.075	0.075	0.000	0.000	0.000	0.000
177	A	198	ASP	-1	-0.867	-0.923	22.345	-0.051	-0.051	0.000	0.000	0.000	0.000
178	A	199	MET	0	-0.078	-0.024	21.703	0.013	0.013	0.000	0.000	0.000	0.000
179	A	200	VAL	0	0.018	0.021	19.225	0.007	0.007	0.000	0.000	0.000	0.000
180	A	201	LYS	1	0.944	0.967	17.747	0.118	0.118	0.000	0.000	0.000	0.000
181	A	202	GLN	0	-0.070	-0.050	16.866	0.006	0.006	0.000	0.000	0.000	0.000
182	A	203	ALA	0	-0.029	0.010	17.697	0.040	0.040	0.000	0.000	0.000	0.000
183	A	204	GLY	0	0.000	-0.007	13.726	0.032	0.032	0.000	0.000	0.000	0.000
184	A	205	PHE	0	-0.052	-0.015	12.736	-0.077	-0.077	0.000	0.000	0.000	0.000
185	A	206	THR	0	-0.038	-0.032	13.056	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	207	GLY	0	-0.048	-0.012	11.659	0.004	0.004	0.000	0.000	0.000	0.000
187	A	208	VAL	0	-0.013	0.006	12.659	-0.097	-0.097	0.000	0.000	0.000	0.000
188	A	209	PRO	0	-0.016	-0.001	15.500	0.083	0.083	0.000	0.000	0.000	0.000
189	A	210	LEU	0	0.011	0.005	18.487	0.005	0.005	0.000	0.000	0.000	0.000
190	A	211	PHE	0	-0.015	-0.019	21.430	0.008	0.008	0.000	0.000	0.000	0.000
191	A	212	GLN	0	0.044	0.022	24.879	0.009	0.009	0.000	0.000	0.000	0.000
192	A	213	CYS	0	-0.024	0.020	28.310	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	214	ASP	-1	-0.799	-0.894	30.825	-0.094	-0.094	0.000	0.000	0.000	0.000
194	A	215	TRP	0	-0.013	-0.023	34.598	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	216	ASN	0	0.087	0.022	37.959	0.000	0.000	0.000	0.000	0.000	0.000
196	A	217	SER	0	-0.050	-0.029	39.657	0.001	0.001	0.000	0.000	0.000	0.000
197	A	218	ASN	0	-0.006	0.001	38.116	0.001	0.001	0.000	0.000	0.000	0.000
198	A	219	PHE	0	0.036	0.020	34.939	0.003	0.003	0.000	0.000	0.000	0.000
199	A	220	GLU	-1	-0.808	-0.897	35.653	-0.091	-0.091	0.000	0.000	0.000	0.000
200	A	221	ASN	0	-0.037	-0.013	37.880	0.003	0.003	0.000	0.000	0.000	0.000
201	A	222	ASN	0	0.012	-0.022	34.030	0.013	0.013	0.000	0.000	0.000	0.000
202	A	223	ALA	0	0.011	0.029	32.466	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	224	LEU	0	-0.034	-0.019	28.127	0.010	0.010	0.000	0.000	0.000	0.000
204	A	225	ASP	-1	-0.873	-0.938	29.890	-0.112	-0.112	0.000	0.000	0.000	0.000
205	A	226	ASP	-1	-0.949	-0.975	25.062	-0.134	-0.134	0.000	0.000	0.000	0.000
206	A	227	LEU	0	-0.019	0.002	24.031	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	228	LEU	0	0.043	0.040	24.568	0.009	0.009	0.000	0.000	0.000	0.000
208	A	229	TRP	0	-0.037	-0.050	26.756	0.008	0.008	0.000	0.000	0.000	0.000
209	A	230	THR	0	-0.041	-0.030	27.825	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	231	ILE	0	-0.015	-0.014	30.942	0.012	0.012	0.000	0.000	0.000	0.000
211	A	232	ASN	0	0.000	-0.017	32.394	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	233	PHE	0	-0.006	-0.015	35.112	0.008	0.008	0.000	0.000	0.000	0.000
213	A	234	GLY	0	0.050	0.026	37.674	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	235	THR	0	-0.043	-0.024	40.154	0.001	0.001	0.000	0.000	0.000	0.000
215	A	236	GLY	0	0.012	0.008	42.125	0.005	0.005	0.000	0.000	0.000	0.000
216	A	237	ALA	0	-0.038	0.004	41.404	0.004	0.004	0.000	0.000	0.000	0.000
217	A	238	ASN	0	0.049	0.027	43.556	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	239	ILE	0	0.077	0.028	38.530	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	240	ASP	-1	-0.934	-0.973	40.288	-0.127	-0.127	0.000	0.000	0.000	0.000
220	A	241	GLU	-1	-1.010	-1.023	42.225	-0.090	-0.090	0.000	0.000	0.000	0.000
221	A	242	GLN	0	-0.036	-0.007	38.845	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	243	PHE	0	0.042	0.006	33.712	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	244	LYS	1	0.867	0.944	38.385	0.093	0.093	0.000	0.000	0.000	0.000
224	A	245	ARG	1	0.873	0.934	39.798	0.090	0.090	0.000	0.000	0.000	0.000
225	A	246	LEU	0	0.036	0.015	32.714	0.001	0.001	0.000	0.000	0.000	0.000
226	A	247	LYS	1	0.931	0.963	36.013	0.135	0.135	0.000	0.000	0.000	0.000
227	A	248	GLU	-1	-0.971	-0.979	37.229	-0.096	-0.096	0.000	0.000	0.000	0.000
228	A	249	LEU	0	-0.035	-0.025	36.403	0.001	0.001	0.000	0.000	0.000	0.000
229	A	250	ARG	1	0.818	0.919	29.089	0.160	0.160	0.000	0.000	0.000	0.000
230	A	251	PRO	0	0.017	0.015	34.295	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	252	ASP	-1	-0.829	-0.900	30.642	-0.179	-0.179	0.000	0.000	0.000	0.000
232	A	253	THR	0	-0.010	0.015	29.166	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	254	PRO	0	-0.046	0.009	25.937	0.012	0.012	0.000	0.000	0.000	0.000
234	A	255	LEU	0	0.002	-0.007	29.211	0.011	0.011	0.000	0.000	0.000	0.000
235	A	256	MET	0	0.001	-0.014	25.878	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	257	CYS	0	-0.043	-0.006	30.409	0.013	0.013	0.000	0.000	0.000	0.000
237	A	258	SER	0	0.010	0.001	29.008	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	259	GLU	-1	-0.851	-0.908	29.631	-0.165	-0.165	0.000	0.000	0.000	0.000
239	A	260	PHE	0	0.042	0.007	32.313	0.012	0.012	0.000	0.000	0.000	0.000
240	A	261	TRP	0	-0.037	-0.036	34.599	0.001	0.001	0.000	0.000	0.000	0.000
241	A	262	SER	0	-0.013	-0.012	37.408	0.008	0.008	0.000	0.000	0.000	0.000
242	A	263	GLY	0	0.030	0.024	38.669	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	264	TRP	0	-0.070	-0.053	41.253	0.003	0.003	0.000	0.000	0.000	0.000
244	A	265	PHE	0	0.008	0.016	40.337	0.000	0.000	0.000	0.000	0.000	0.000
245	A	266	ASP	-1	-0.795	-0.871	42.441	-0.068	-0.068	0.000	0.000	0.000	0.000
246	A	267	HIS	0	0.020	-0.008	44.494	0.000	0.000	0.000	0.000	0.000	0.000
247	A	268	TRP	0	-0.009	-0.004	45.399	0.002	0.002	0.000	0.000	0.000	0.000
248	A	269	GLY	0	-0.001	-0.014	49.427	0.001	0.001	0.000	0.000	0.000	0.000
249	A	270	ALA	0	-0.074	-0.034	50.088	0.002	0.002	0.000	0.000	0.000	0.000
250	A	271	LYS	1	0.947	0.972	51.200	0.054	0.054	0.000	0.000	0.000	0.000
251	A	272	HIS	0	-0.035	-0.032	45.834	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	273	GLU	-1	-0.956	-0.979	48.154	-0.067	-0.067	0.000	0.000	0.000	0.000
253	A	274	THR	0	0.024	0.020	46.052	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	275	ARG	1	0.842	0.925	43.900	0.087	0.087	0.000	0.000	0.000	0.000
255	A	276	SER	0	0.015	0.001	45.183	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	277	ALA	0	0.046	0.018	43.265	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	278	GLU	-1	-0.913	-0.952	43.468	-0.100	-0.100	0.000	0.000	0.000	0.000
258	A	279	GLU	-1	-0.940	-0.978	44.663	-0.108	-0.108	0.000	0.000	0.000	0.000
259	A	280	LEU	0	-0.020	0.007	37.820	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	281	VAL	0	0.018	0.004	40.178	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	282	LYS	1	0.927	0.961	40.765	0.098	0.098	0.000	0.000	0.000	0.000
262	A	283	GLY	0	0.072	0.042	40.708	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	284	MET	0	-0.032	-0.031	34.156	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	285	LYS	1	0.930	0.982	36.910	0.136	0.136	0.000	0.000	0.000	0.000
265	A	286	GLU	-1	-0.921	-0.956	38.777	-0.132	-0.132	0.000	0.000	0.000	0.000
266	A	287	MET	0	-0.045	-0.020	34.755	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	288	LEU	0	0.016	0.018	32.797	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	289	ASP	-1	-0.869	-0.931	34.993	-0.175	-0.175	0.000	0.000	0.000	0.000
269	A	290	ARG	1	0.850	0.932	36.334	0.151	0.151	0.000	0.000	0.000	0.000
270	A	291	ASN	0	-0.056	-0.030	31.182	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	292	ILE	0	-0.046	-0.009	31.045	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	293	SER	0	0.038	0.016	27.519	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	294	PHE	0	-0.019	-0.015	29.298	0.018	0.018	0.000	0.000	0.000	0.000
274	A	295	SER	0	0.052	0.026	28.117	-0.027	-0.027	0.000	0.000	0.000	0.000
275	A	296	LEU	0	-0.024	-0.008	29.838	0.017	0.017	0.000	0.000	0.000	0.000
276	A	297	TYR	0	0.013	-0.006	32.155	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	298	MET	0	-0.027	0.016	31.405	0.012	0.012	0.000	0.000	0.000	0.000
278	A	299	THR	0	0.023	0.007	31.026	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	300	HIS	0	-0.037	-0.044	31.251	0.004	0.004	0.000	0.000	0.000	0.000
280	A	301	GLY	0	0.055	0.041	32.408	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	302	GLY	0	-0.009	0.013	33.856	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	303	THR	0	-0.015	-0.075	35.036	0.005	0.005	0.000	0.000	0.000	0.000
283	A	304	SER	0	-0.004	0.009	35.436	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	305	PHE	0	-0.032	-0.013	33.976	0.008	0.008	0.000	0.000	0.000	0.000
285	A	306	GLY	0	-0.013	-0.011	37.307	0.002	0.002	0.000	0.000	0.000	0.000
286	A	307	HIS	1	0.866	0.929	36.517	0.028	0.028	0.000	0.000	0.000	0.000
287	A	308	TRP	0	-0.017	-0.008	33.347	0.004	0.004	0.000	0.000	0.000	0.000
288	A	309	GLY	0	0.059	0.060	36.921	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	310	GLY	0	0.023	0.023	39.127	0.006	0.006	0.000	0.000	0.000	0.000
290	A	311	ALA	0	-0.018	-0.024	40.001	0.002	0.002	0.000	0.000	0.000	0.000
291	A	312	ASN	0	0.008	-0.001	42.572	0.002	0.002	0.000	0.000	0.000	0.000
292	A	313	PHE	0	0.059	0.046	43.957	0.005	0.005	0.000	0.000	0.000	0.000
293	A	314	PRO	0	-0.009	-0.010	45.850	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	315	ASN	0	-0.066	-0.049	48.457	0.003	0.003	0.000	0.000	0.000	0.000
295	A	316	PHE	0	0.051	0.009	45.763	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	317	SER	0	0.002	-0.023	47.237	0.000	0.000	0.000	0.000	0.000	0.000
297	A	318	PRO	0	-0.034	0.008	45.029	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	319	THR	0	0.046	0.023	41.044	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	320	CYS	0	-0.045	-0.027	43.726	0.004	0.004	0.000	0.000	0.000	0.000
300	A	321	THR	0	-0.043	-0.046	40.741	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	322	SER	0	-0.065	-0.058	40.050	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	323	TYR	0	-0.076	-0.071	34.317	0.000	0.000	0.000	0.000	0.000	0.000
303	A	324	ASP	-1	-0.775	-0.884	37.640	-0.111	-0.111	0.000	0.000	0.000	0.000
304	A	325	TYR	0	-0.031	-0.021	37.898	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	326	ASP	-1	-0.813	-0.896	39.954	-0.103	-0.103	0.000	0.000	0.000	0.000
306	A	327	ALA	0	-0.018	0.000	36.106	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	328	PRO	0	-0.033	-0.016	35.723	0.003	0.003	0.000	0.000	0.000	0.000
308	A	329	ILE	0	-0.004	0.032	32.220	0.003	0.003	0.000	0.000	0.000	0.000
309	A	330	ASN	0	0.087	0.047	36.304	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	331	GLU	-1	-0.739	-0.831	37.135	-0.088	-0.088	0.000	0.000	0.000	0.000
311	A	332	SER	0	-0.100	-0.051	36.973	0.001	0.001	0.000	0.000	0.000	0.000
312	A	333	GLY	0	-0.032	-0.036	35.256	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	334	LYS	1	0.917	0.952	35.946	0.087	0.087	0.000	0.000	0.000	0.000
314	A	335	VAL	0	0.050	0.028	37.603	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	336	THR	0	-0.017	-0.021	39.366	0.009	0.009	0.000	0.000	0.000	0.000
316	A	337	PRO	0	0.034	-0.008	41.504	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	338	LYS	1	0.927	0.972	39.677	0.112	0.112	0.000	0.000	0.000	0.000
318	A	339	TYR	0	-0.055	-0.048	32.871	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	340	LEU	0	0.001	-0.005	38.146	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	341	GLU	-1	-0.905	-0.949	40.144	-0.124	-0.124	0.000	0.000	0.000	0.000
321	A	342	VAL	0	-0.001	-0.005	35.280	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	343	ARG	1	0.874	0.929	33.833	0.190	0.190	0.000	0.000	0.000	0.000
323	A	344	ASN	0	-0.040	-0.031	36.239	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	345	LEU	0	-0.040	0.001	37.425	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	346	LEU	0	-0.002	-0.019	31.945	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	347	GLY	0	-0.012	-0.011	33.937	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	348	ASN	0	-0.034	-0.011	35.345	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	349	TYR	0	-0.094	-0.057	33.057	0.000	0.000	0.000	0.000	0.000	0.000
329	A	350	LEU	0	-0.052	-0.023	29.844	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	351	PRO	0	0.004	0.005	27.138	0.013	0.013	0.000	0.000	0.000	0.000
331	A	352	GLU	-1	-0.923	-0.975	30.238	-0.238	-0.238	0.000	0.000	0.000	0.000
332	A	353	GLY	0	-0.061	-0.026	31.429	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	354	GLU	-1	-0.892	-0.929	27.413	-0.368	-0.368	0.000	0.000	0.000	0.000
334	A	355	THR	0	-0.035	-0.027	31.225	0.027	0.027	0.000	0.000	0.000	0.000
335	A	356	LEU	0	-0.049	0.000	30.904	-0.018	-0.018	0.000	0.000	0.000	0.000
336	A	357	PRO	0	-0.042	-0.020	27.965	0.008	0.008	0.000	0.000	0.000	0.000
337	A	358	GLU	-1	-0.894	-0.953	30.727	-0.170	-0.170	0.000	0.000	0.000	0.000
338	A	359	ILE	0	-0.055	-0.030	31.963	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	360	PRO	0	-0.035	-0.017	30.722	0.007	0.007	0.000	0.000	0.000	0.000
340	A	361	ASP	-1	-0.867	-0.921	33.303	-0.131	-0.131	0.000	0.000	0.000	0.000
341	A	362	SER	0	-0.076	-0.044	35.241	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	363	ILE	0	0.022	0.016	33.959	0.002	0.002	0.000	0.000	0.000	0.000
343	A	364	PRO	0	-0.018	0.000	37.689	0.003	0.003	0.000	0.000	0.000	0.000
344	A	365	THR	0	0.031	0.010	41.082	0.002	0.002	0.000	0.000	0.000	0.000
345	A	366	ILE	0	0.008	0.002	43.639	0.001	0.001	0.000	0.000	0.000	0.000
346	A	367	ALA	0	-0.027	-0.026	46.248	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	368	ILE	0	-0.048	-0.011	45.783	0.001	0.001	0.000	0.000	0.000	0.000
348	A	369	PRO	0	0.005	0.004	50.165	0.000	0.000	0.000	0.000	0.000	0.000
349	A	370	THR	0	0.026	0.003	53.281	0.000	0.000	0.000	0.000	0.000	0.000
350	A	371	ILE	0	-0.018	-0.002	49.656	0.002	0.002	0.000	0.000	0.000	0.000
351	A	372	LYS	1	0.953	0.968	53.979	0.019	0.019	0.000	0.000	0.000	0.000
352	A	373	MET	0	-0.043	-0.001	51.265	0.001	0.001	0.000	0.000	0.000	0.000
353	A	374	THR	0	0.016	0.011	55.220	0.000	0.000	0.000	0.000	0.000	0.000
354	A	375	GLU	-1	-0.882	-0.923	53.361	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	376	MET	0	-0.035	-0.003	55.382	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	377	ALA	0	0.011	0.005	53.927	0.002	0.002	0.000	0.000	0.000	0.000
357	A	378	VAL	0	0.027	0.023	55.334	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	379	LEU	0	0.029	0.016	52.325	0.002	0.002	0.000	0.000	0.000	0.000
359	A	380	PHE	0	-0.020	-0.022	55.475	0.002	0.002	0.000	0.000	0.000	0.000
360	A	381	ASP	-1	-0.937	-0.956	58.249	0.003	0.003	0.000	0.000	0.000	0.000
361	A	382	ASN	0	-0.093	-0.073	53.663	0.003	0.003	0.000	0.000	0.000	0.000
362	A	383	LEU	0	-0.041	-0.007	53.279	0.000	0.000	0.000	0.000	0.000	0.000
363	A	384	PRO	0	-0.018	0.008	49.987	0.002	0.002	0.000	0.000	0.000	0.000
364	A	385	HIS	0	0.049	0.002	51.562	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	386	PRO	0	-0.045	-0.012	52.194	0.000	0.000	0.000	0.000	0.000	0.000
366	A	387	LYS	1	0.919	0.975	46.968	-0.017	-0.017	0.000	0.000	0.000	0.000
367	A	388	GLU	-1	-0.933	-0.964	53.235	0.016	0.016	0.000	0.000	0.000	0.000
368	A	389	SER	0	-0.079	-0.058	54.446	0.002	0.002	0.000	0.000	0.000	0.000
369	A	390	GLU	-1	-0.881	-0.914	56.475	0.011	0.011	0.000	0.000	0.000	0.000
370	A	391	ASP	-1	-0.840	-0.922	57.075	0.006	0.006	0.000	0.000	0.000	0.000
371	A	392	ILE	0	-0.022	-0.006	54.743	0.001	0.001	0.000	0.000	0.000	0.000
372	A	393	ARG	1	0.905	0.962	49.354	-0.013	-0.013	0.000	0.000	0.000	0.000
373	A	394	THR	0	0.043	0.038	46.721	0.000	0.000	0.000	0.000	0.000	0.000
374	A	395	MET	0	-0.042	-0.023	45.417	0.002	0.002	0.000	0.000	0.000	0.000
375	A	396	GLU	-1	-0.682	-0.820	42.550	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	397	ALA	0	-0.078	-0.022	44.241	0.004	0.004	0.000	0.000	0.000	0.000
377	A	398	PHE	0	-0.051	-0.039	46.779	0.004	0.004	0.000	0.000	0.000	0.000
378	A	399	ASP	-1	-0.922	-0.977	41.101	0.027	0.027	0.000	0.000	0.000	0.000
379	A	400	GLN	0	0.041	0.011	42.294	0.003	0.003	0.000	0.000	0.000	0.000
380	A	401	GLY	0	0.057	0.021	40.193	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	402	TRP	0	-0.040	-0.043	34.612	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	403	GLY	0	0.024	0.019	42.065	0.003	0.003	0.000	0.000	0.000	0.000
383	A	404	SER	0	0.010	-0.002	45.063	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	405	ILE	0	-0.010	0.012	48.597	0.003	0.003	0.000	0.000	0.000	0.000
385	A	406	LEU	0	-0.050	-0.008	50.770	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	407	TYR	0	0.002	-0.017	51.952	0.001	0.001	0.000	0.000	0.000	0.000
387	A	408	ARG	1	0.853	0.891	56.625	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	409	THR	0	0.031	0.007	59.864	0.001	0.001	0.000	0.000	0.000	0.000
389	A	410	SER	0	-0.016	-0.001	63.007	0.000	0.000	0.000	0.000	0.000	0.000
390	A	411	LEU	0	-0.025	-0.011	66.593	0.000	0.000	0.000	0.000	0.000	0.000
391	A	412	SER	0	0.058	0.032	69.465	0.000	0.000	0.000	0.000	0.000	0.000
392	A	413	ALA	0	-0.029	-0.020	73.011	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	414	SER	0	-0.042	-0.030	75.350	0.000	0.000	0.000	0.000	0.000	0.000
394	A	415	ASP	-1	-0.904	-0.945	77.217	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	416	LYS	1	0.889	0.926	79.048	0.004	0.004	0.000	0.000	0.000	0.000
396	A	417	GLU	-1	-0.932	-0.964	74.078	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	418	GLN	0	0.041	0.022	71.789	0.001	0.001	0.000	0.000	0.000	0.000
398	A	419	THR	0	-0.083	-0.033	69.016	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	420	LEU	0	0.050	0.016	63.300	0.001	0.001	0.000	0.000	0.000	0.000
400	A	421	LEU	0	0.005	0.009	62.438	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	422	ILE	0	-0.011	-0.011	57.432	0.001	0.001	0.000	0.000	0.000	0.000
402	A	423	THR	0	-0.033	-0.019	57.076	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	424	GLU	-1	-0.826	-0.916	53.402	-0.019	-0.019	0.000	0.000	0.000	0.000
404	A	425	ALA	0	0.015	0.027	53.744	0.001	0.001	0.000	0.000	0.000	0.000
405	A	426	HIS	1	0.724	0.828	48.591	0.017	0.017	0.000	0.000	0.000	0.000
406	A	427	ASP	-1	-0.726	-0.861	46.962	-0.028	-0.028	0.000	0.000	0.000	0.000
407	A	428	TRP	0	0.022	0.007	50.605	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	429	ALA	0	0.017	0.023	53.031	0.002	0.002	0.000	0.000	0.000	0.000
409	A	430	GLN	0	-0.028	-0.014	55.742	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	431	VAL	0	0.009	0.007	58.530	0.001	0.001	0.000	0.000	0.000	0.000
411	A	432	PHE	0	-0.006	-0.019	58.551	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	433	LEU	0	0.044	0.036	63.597	0.001	0.001	0.000	0.000	0.000	0.000
413	A	434	ASN	0	-0.023	-0.024	66.747	0.000	0.000	0.000	0.000	0.000	0.000
414	A	435	GLY	0	-0.008	-0.004	64.096	0.000	0.000	0.000	0.000	0.000	0.000
415	A	436	LYS	1	0.968	1.000	64.740	0.007	0.007	0.000	0.000	0.000	0.000
416	A	437	LYS	1	0.918	0.971	60.502	0.015	0.015	0.000	0.000	0.000	0.000
417	A	438	LEU	0	-0.063	-0.039	64.471	0.000	0.000	0.000	0.000	0.000	0.000
418	A	439	ALA	0	-0.010	-0.007	63.549	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	440	THR	0	-0.024	-0.022	57.823	0.000	0.000	0.000	0.000	0.000	0.000
420	A	441	LEU	0	-0.030	0.007	57.971	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	442	SER	0	0.021	0.002	54.746	0.000	0.000	0.000	0.000	0.000	0.000
422	A	443	ARG	1	0.864	0.920	47.254	0.027	0.027	0.000	0.000	0.000	0.000
423	A	444	LEU	0	-0.058	-0.015	50.504	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	445	LYS	1	0.808	0.903	53.494	0.027	0.027	0.000	0.000	0.000	0.000
425	A	446	GLY	0	-0.048	-0.004	55.832	0.001	0.001	0.000	0.000	0.000	0.000
426	A	447	GLU	-1	-0.890	-0.936	57.045	-0.022	-0.022	0.000	0.000	0.000	0.000
427	A	448	GLY	0	0.068	0.016	58.456	0.000	0.000	0.000	0.000	0.000	0.000
428	A	449	VAL	0	-0.042	0.001	60.699	0.001	0.001	0.000	0.000	0.000	0.000
429	A	450	VAL	0	-0.009	-0.010	63.110	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	451	LYS	1	0.927	0.975	65.963	0.013	0.013	0.000	0.000	0.000	0.000
431	A	452	LEU	0	0.023	0.009	67.144	0.000	0.000	0.000	0.000	0.000	0.000
432	A	453	PRO	0	-0.001	0.002	70.798	0.000	0.000	0.000	0.000	0.000	0.000
433	A	454	PRO	0	-0.028	-0.025	73.894	0.000	0.000	0.000	0.000	0.000	0.000
434	A	455	LEU	0	-0.009	0.012	71.069	0.000	0.000	0.000	0.000	0.000	0.000
435	A	456	LYS	1	0.911	0.960	74.298	0.001	0.001	0.000	0.000	0.000	0.000
436	A	457	GLU	-1	-0.890	-0.961	73.156	0.005	0.005	0.000	0.000	0.000	0.000
437	A	458	GLY	0	0.024	0.019	70.710	0.000	0.000	0.000	0.000	0.000	0.000
438	A	459	ASP	-1	-0.889	-0.942	69.579	0.000	0.000	0.000	0.000	0.000	0.000
439	A	460	ARG	1	0.867	0.925	62.604	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	461	LEU	0	0.010	0.013	62.878	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	462	ASP	-1	-0.752	-0.853	59.894	0.001	0.001	0.000	0.000	0.000	0.000
442	A	463	ILE	0	0.024	0.007	56.782	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	464	LEU	0	0.000	0.002	52.800	0.001	0.001	0.000	0.000	0.000	0.000
444	A	465	VAL	0	-0.013	-0.012	50.814	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	466	GLU	-1	-0.852	-0.907	48.171	-0.024	-0.024	0.000	0.000	0.000	0.000
446	A	467	ALA	0	0.005	0.013	45.374	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	468	MET	0	-0.090	-0.039	45.119	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	469	GLY	0	0.042	0.027	41.517	0.002	0.002	0.000	0.000	0.000	0.000
449	A	470	ARG	1	0.743	0.834	40.002	0.020	0.020	0.000	0.000	0.000	0.000
450	A	471	MET	0	-0.083	-0.021	40.432	-0.005	-0.005	0.000	0.000	0.000	0.000
451	A	472	ASN	0	0.039	0.029	37.151	0.005	0.005	0.000	0.000	0.000	0.000
452	A	473	PHE	0	0.061	0.035	37.809	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	474	GLY	0	0.065	0.040	39.816	0.005	0.005	0.000	0.000	0.000	0.000
454	A	475	LYS	1	0.916	0.948	40.636	0.035	0.035	0.000	0.000	0.000	0.000
455	A	476	GLY	0	0.022	0.008	42.865	0.004	0.004	0.000	0.000	0.000	0.000
456	A	477	ILE	0	0.018	0.003	37.260	0.002	0.002	0.000	0.000	0.000	0.000
457	A	478	TYR	0	-0.043	0.006	40.378	0.004	0.004	0.000	0.000	0.000	0.000
458	A	479	ASP	-1	-0.740	-0.868	42.469	-0.029	-0.029	0.000	0.000	0.000	0.000
459	A	480	TRP	0	0.017	0.010	43.708	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	481	LYS	1	0.752	0.848	44.240	0.027	0.027	0.000	0.000	0.000	0.000
461	A	482	GLY	0	0.043	0.022	47.290	0.003	0.003	0.000	0.000	0.000	0.000
462	A	483	ILE	0	-0.020	-0.008	50.388	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	484	THR	0	-0.068	-0.046	50.106	0.001	0.001	0.000	0.000	0.000	0.000
464	A	485	GLU	-1	-0.918	-0.951	52.357	-0.006	-0.006	0.000	0.000	0.000	0.000
465	A	486	LYS	1	0.857	0.907	55.437	0.008	0.008	0.000	0.000	0.000	0.000
466	A	487	VAL	0	0.019	0.013	58.645	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	488	GLU	-1	-0.862	-0.899	61.263	-0.004	-0.004	0.000	0.000	0.000	0.000
468	A	489	LEU	0	0.025	0.016	64.872	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	490	GLN	0	-0.013	-0.005	68.148	0.000	0.000	0.000	0.000	0.000	0.000
470	A	491	SER	0	0.020	0.003	71.146	0.000	0.000	0.000	0.000	0.000	0.000
471	A	492	ASP	-1	-0.953	-0.978	74.707	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	493	LYS	1	0.934	0.957	76.624	0.000	0.000	0.000	0.000	0.000	0.000
473	A	494	GLY	0	-0.010	0.012	74.548	0.000	0.000	0.000	0.000	0.000	0.000
474	A	495	VAL	0	-0.017	-0.017	67.874	0.000	0.000	0.000	0.000	0.000	0.000
475	A	496	GLU	-1	-0.942	-0.955	68.805	0.002	0.002	0.000	0.000	0.000	0.000
476	A	497	LEU	0	-0.038	-0.035	62.028	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	498	VAL	0	0.016	0.011	63.186	0.001	0.001	0.000	0.000	0.000	0.000
478	A	499	LYS	1	0.901	0.948	61.830	-0.005	-0.005	0.000	0.000	0.000	0.000
479	A	500	ASP	-1	-0.907	-0.941	61.491	0.009	0.009	0.000	0.000	0.000	0.000
480	A	501	TRP	0	-0.043	-0.025	57.624	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	502	GLN	0	-0.009	-0.010	57.515	0.001	0.001	0.000	0.000	0.000	0.000
482	A	503	VAL	0	0.003	-0.021	51.657	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	504	TYR	0	-0.014	-0.005	52.236	0.002	0.002	0.000	0.000	0.000	0.000
484	A	505	THR	0	0.006	0.002	46.798	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	506	ILE	0	-0.035	-0.016	48.133	0.002	0.002	0.000	0.000	0.000	0.000
486	A	507	PRO	0	0.040	0.025	42.712	-0.004	-0.004	0.000	0.000	0.000	0.000
487	A	508	VAL	0	0.001	-0.018	39.940	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	509	ASP	-1	-0.916	-0.949	38.841	0.004	0.004	0.000	0.000	0.000	0.000
489	A	510	TYR	0	-0.044	-0.068	39.746	0.001	0.001	0.000	0.000	0.000	0.000
490	A	511	SER	0	0.021	-0.004	40.595	0.000	0.000	0.000	0.000	0.000	0.000
491	A	512	PHE	0	0.059	0.026	42.372	0.002	0.002	0.000	0.000	0.000	0.000
492	A	513	ALA	0	0.011	0.007	44.781	0.000	0.000	0.000	0.000	0.000	0.000
493	A	514	ARG	1	0.887	0.971	44.635	-0.003	-0.003	0.000	0.000	0.000	0.000
494	A	515	ASP	-1	-0.949	-0.968	46.524	0.016	0.016	0.000	0.000	0.000	0.000
495	A	516	LYS	1	0.890	0.955	48.268	-0.005	-0.005	0.000	0.000	0.000	0.000
496	A	517	GLN	0	-0.026	-0.014	51.689	0.000	0.000	0.000	0.000	0.000	0.000
497	A	518	TYR	0	-0.074	-0.047	49.304	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	519	LYS	1	0.922	0.953	55.497	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	520	GLN	0	0.080	0.087	58.784	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	521	GLN	0	-0.078	-0.082	59.962	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	522	GLU	-1	-0.942	-0.989	60.943	-0.011	-0.011	0.000	0.000	0.000	0.000
502	A	523	ASN	0	-0.064	-0.042	61.925	0.001	0.001	0.000	0.000	0.000	0.000
503	A	524	ALA	0	-0.045	-0.023	62.811	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	525	GLU	-1	-0.822	-0.881	59.299	-0.009	-0.009	0.000	0.000	0.000	0.000
505	A	526	ASN	0	-0.075	-0.015	61.682	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	527	GLN	0	-0.001	-0.015	59.833	0.001	0.001	0.000	0.000	0.000	0.000
507	A	528	PRO	0	-0.007	-0.001	54.754	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	529	ALA	0	0.006	0.006	55.064	0.002	0.002	0.000	0.000	0.000	0.000
509	A	530	TYR	0	0.028	0.021	47.876	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	531	TYR	0	-0.031	-0.046	51.888	0.001	0.001	0.000	0.000	0.000	0.000
511	A	532	ARG	1	0.841	0.910	47.489	0.004	0.004	0.000	0.000	0.000	0.000
512	A	533	SER	0	-0.005	-0.018	50.359	0.001	0.001	0.000	0.000	0.000	0.000
513	A	534	THR	0	-0.010	0.004	48.428	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	535	PHE	0	0.024	0.004	45.434	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	536	ASN	0	0.035	-0.006	47.903	0.002	0.002	0.000	0.000	0.000	0.000
516	A	537	LEU	0	-0.035	-0.002	43.915	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	538	ASN	0	-0.006	-0.010	46.220	0.003	0.003	0.000	0.000	0.000	0.000
518	A	539	GLU	-1	-0.965	-0.987	44.354	-0.055	-0.055	0.000	0.000	0.000	0.000
519	A	540	LEU	0	-0.030	-0.015	38.765	0.002	0.002	0.000	0.000	0.000	0.000
520	A	541	GLY	0	0.056	0.020	40.272	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	542	ASP	-1	-0.763	-0.856	38.400	-0.086	-0.086	0.000	0.000	0.000	0.000
522	A	543	THR	0	-0.020	-0.008	41.109	0.003	0.003	0.000	0.000	0.000	0.000
523	A	544	PHE	0	-0.010	-0.014	42.415	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	545	LEU	0	0.016	0.020	45.677	0.002	0.002	0.000	0.000	0.000	0.000
525	A	546	ASN	0	0.000	0.002	47.994	-0.002	-0.002	0.000	0.000	0.000	0.000
526	A	547	MET	0	-0.005	0.001	48.640	0.003	0.003	0.000	0.000	0.000	0.000
527	A	548	MET	0	0.027	0.018	51.782	0.002	0.002	0.000	0.000	0.000	0.000
528	A	549	ASN	0	-0.075	-0.037	55.123	0.001	0.001	0.000	0.000	0.000	0.000
529	A	550	TRP	0	-0.058	-0.036	53.182	0.003	0.003	0.000	0.000	0.000	0.000
530	A	551	SER	0	0.051	0.025	55.308	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	552	LYS	1	0.810	0.834	49.394	0.027	0.027	0.000	0.000	0.000	0.000
532	A	553	GLY	0	0.040	0.037	49.473	0.003	0.003	0.000	0.000	0.000	0.000
533	A	554	MET	0	-0.082	-0.035	44.158	-0.003	-0.003	0.000	0.000	0.000	0.000
534	A	555	VAL	0	0.040	0.027	44.617	0.003	0.003	0.000	0.000	0.000	0.000
535	A	556	TRP	0	-0.022	-0.014	40.744	-0.003	-0.003	0.000	0.000	0.000	0.000
536	A	557	VAL	0	0.043	0.019	41.405	0.002	0.002	0.000	0.000	0.000	0.000
537	A	558	ASN	0	-0.056	-0.049	39.659	0.002	0.002	0.000	0.000	0.000	0.000
538	A	559	GLY	0	0.025	0.013	38.813	0.000	0.000	0.000	0.000	0.000	0.000
539	A	560	HIS	1	0.849	0.939	33.751	0.040	0.040	0.000	0.000	0.000	0.000
540	A	561	ALA	0	0.037	0.014	37.628	0.001	0.001	0.000	0.000	0.000	0.000
541	A	562	ILE	0	0.028	0.003	38.418	-0.005	-0.005	0.000	0.000	0.000	0.000
542	A	563	GLY	0	0.025	0.023	40.564	-0.005	-0.005	0.000	0.000	0.000	0.000
543	A	564	ARG	1	0.921	0.964	41.722	0.037	0.037	0.000	0.000	0.000	0.000
544	A	565	TYR	0	-0.012	-0.007	44.947	-0.005	-0.005	0.000	0.000	0.000	0.000
545	A	566	TRP	0	0.024	-0.014	48.076	0.003	0.003	0.000	0.000	0.000	0.000
546	A	567	GLU	-1	-0.893	-0.947	51.296	-0.030	-0.030	0.000	0.000	0.000	0.000
547	A	568	ILE	0	-0.040	-0.002	52.142	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	569	GLY	0	-0.001	0.023	51.431	-0.001	-0.001	0.000	0.000	0.000	0.000
549	A	570	PRO	0	-0.010	-0.020	48.736	0.002	0.002	0.000	0.000	0.000	0.000
550	A	571	GLN	0	0.038	0.031	43.491	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	572	GLN	0	-0.043	-0.042	48.833	0.005	0.005	0.000	0.000	0.000	0.000
552	A	573	THR	0	0.006	0.024	46.684	0.002	0.002	0.000	0.000	0.000	0.000
553	A	574	LEU	0	-0.020	-0.015	43.822	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	575	TYR	0	-0.016	-0.020	36.568	0.000	0.000	0.000	0.000	0.000	0.000
555	A	576	VAL	0	-0.004	-0.009	40.604	0.002	0.002	0.000	0.000	0.000	0.000
556	A	577	PRO	0	-0.006	0.001	35.989	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	578	GLY	0	0.088	0.024	38.071	0.006	0.006	0.000	0.000	0.000	0.000
558	A	579	CYS	0	-0.068	-0.005	33.233	0.004	0.004	0.000	0.000	0.000	0.000
559	A	580	TRP	0	-0.093	-0.049	32.755	0.007	0.007	0.000	0.000	0.000	0.000
560	A	581	LEU	0	-0.031	0.006	37.034	0.008	0.008	0.000	0.000	0.000	0.000
561	A	582	LYS	1	0.899	0.945	38.103	0.022	0.022	0.000	0.000	0.000	0.000
562	A	583	LYS	1	0.953	0.978	40.557	0.040	0.040	0.000	0.000	0.000	0.000
563	A	584	GLY	0	-0.002	-0.004	42.903	0.003	0.003	0.000	0.000	0.000	0.000
564	A	585	GLU	-1	-0.919	-0.948	45.748	-0.009	-0.009	0.000	0.000	0.000	0.000
565	A	586	ASN	0	-0.025	-0.003	42.885	-0.003	-0.003	0.000	0.000	0.000	0.000
566	A	587	GLU	-1	-0.704	-0.809	44.124	-0.006	-0.006	0.000	0.000	0.000	0.000
567	A	588	ILE	0	-0.015	-0.006	44.658	-0.003	-0.003	0.000	0.000	0.000	0.000
568	A	589	ILE	0	-0.005	-0.004	45.698	0.002	0.002	0.000	0.000	0.000	0.000
569	A	590	ILE	0	-0.014	-0.011	47.001	-0.003	-0.003	0.000	0.000	0.000	0.000
570	A	591	LEU	0	-0.009	0.008	48.027	0.003	0.003	0.000	0.000	0.000	0.000
571	A	592	ASP	-1	-0.706	-0.814	50.154	-0.025	-0.025	0.000	0.000	0.000	0.000
572	A	593	MET	0	-0.001	-0.022	51.109	0.003	0.003	0.000	0.000	0.000	0.000
573	A	594	ALA	0	-0.004	-0.008	54.487	0.002	0.002	0.000	0.000	0.000	0.000
574	A	595	GLY	0	0.029	0.008	57.124	0.001	0.001	0.000	0.000	0.000	0.000
575	A	596	PRO	0	-0.024	-0.008	56.632	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	597	SER	0	-0.021	-0.009	58.521	0.002	0.002	0.000	0.000	0.000	0.000
577	A	598	LYS	1	0.936	0.952	59.664	0.024	0.024	0.000	0.000	0.000	0.000
578	A	599	ALA	0	0.045	0.038	57.413	-0.001	-0.001	0.000	0.000	0.000	0.000
579	A	600	GLU	-1	-0.903	-0.978	55.627	-0.023	-0.023	0.000	0.000	0.000	0.000
580	A	601	THR	0	-0.014	0.006	50.616	-0.002	-0.002	0.000	0.000	0.000	0.000
581	A	602	GLU	-1	-0.844	-0.925	52.222	-0.037	-0.037	0.000	0.000	0.000	0.000
582	A	603	GLY	0	0.008	0.014	48.713	-0.002	-0.002	0.000	0.000	0.000	0.000
583	A	604	LEU	0	0.032	0.018	48.947	0.000	0.000	0.000	0.000	0.000	0.000
584	A	605	ARG	1	0.891	0.936	46.398	0.062	0.062	0.000	0.000	0.000	0.000
585	A	606	GLN	0	-0.033	-0.020	46.490	-0.006	-0.006	0.000	0.000	0.000	0.000
586	A	607	PRO	0	-0.002	0.011	44.710	0.004	0.004	0.000	0.000	0.000	0.000
587	A	608	ILE	0	0.019	-0.003	47.270	0.000	0.000	0.000	0.000	0.000	0.000
588	A	609	LEU	0	0.019	-0.018	44.618	0.002	0.002	0.000	0.000	0.000	0.000
589	A	610	ASP	-1	-0.847	-0.917	48.681	-0.060	-0.060	0.000	0.000	0.000	0.000
590	A	611	VAL	0	-0.002	0.005	51.903	0.002	0.002	0.000	0.000	0.000	0.000
591	A	612	GLN	0	0.013	0.000	54.011	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	613	ARG	1	0.824	0.921	55.311	0.036	0.036	0.000	0.000	0.000	0.000
593	A	614	GLY	0	0.023	0.020	58.116	0.000	0.000	0.000	0.000	0.000	0.000
594	A	615	ASN	0	-0.030	-0.020	60.742	-0.002	-0.002	0.000	0.000	0.000	0.000
595	A	616	GLY	0	0.039	0.016	59.106	-0.001	-0.001	0.000	0.000	0.000	0.000
596	A	617	ALA	0	0.061	0.024	54.896	0.002	0.002	0.000	0.000	0.000	0.000
597	A	618	TYR	0	0.000	0.000	50.468	0.001	0.001	0.000	0.000	0.000	0.000
598	A	619	ALA	0	-0.002	-0.015	56.706	0.001	0.001	0.000	0.000	0.000	0.000
599	A	620	HIS	0	0.122	0.036	58.756	-0.003	-0.003	0.000	0.000	0.000	0.000
600	A	621	ARG	1	0.934	0.974	55.966	0.035	0.035	0.000	0.000	0.000	0.000
601	A	622	LYS	1	0.888	0.933	53.817	0.036	0.036	0.000	0.000	0.000	0.000
602	A	623	MET	0	-0.031	0.018	55.361	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	624	GLY	0	-0.007	0.016	56.834	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	625	GLU	-1	-0.863	-0.952	57.794	-0.042	-0.042	0.000	0.000	0.000	0.000
605	A	626	GLY	0	-0.085	-0.051	61.241	0.002	0.002	0.000	0.000	0.000	0.000
606	A	627	HIS	0	-0.020	0.007	64.843	0.000	0.000	0.000	0.000	0.000	0.000
607	A	628	HIS	0	0.003	-0.016	67.997	0.001	0.001	0.000	0.000	0.000	0.000
608	A	629	HIS	0	-0.018	0.019	63.894	0.001	0.001	0.000	0.000	0.000	0.000
609	A	630	HIS	0	0.007	0.015	69.002	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:SER)