FMO DATABASE

FMODB ID: Q1ZMY

Calculation Name: 3FHN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FHN

Chain ID: A

ChEMBL ID:

UniProt ID: P33891

Base Structure: X-ray

Registration Date: 2023-06-19

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	679
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13390411.421274
FMO2-HF: Nuclear repulsion	13116796.327287
FMO2-HF: Total energy	-273615.093987
FMO2-MP2: Total energy	-274423.896666

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:5:ASP)

Summations of interaction energy for fragment #1(A:5:ASP)

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.
-32.951	-28.173	0.322	-1.947	-3.153	0.012

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.944 / q_NPA : -0.975

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	7	LEU	0	-0.001	-0.011	3.038	-16.219	-12.840	0.229	-1.534	-2.074	0.012
4	A	8	LEU	0	0.000	0.008	2.912	-8.477	-7.342	0.094	-0.389	-0.839	0.000
5	A	9	ASN	0	0.041	0.015	4.357	-7.766	-7.502	-0.001	-0.024	-0.240	0.000
6	A	10	ILE	0	-0.003	-0.010	6.899	-4.343	-4.343	0.000	0.000	0.000	0.000
7	A	11	ASN	0	-0.065	-0.029	7.247	-4.035	-4.035	0.000	0.000	0.000	0.000
8	A	12	ASP	-1	-0.855	-0.935	8.673	21.501	21.501	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.921	0.967	8.967	-31.087	-31.087	0.000	0.000	0.000	0.000
10	A	14	ILE	0	-0.041	-0.004	11.842	-1.772	-1.772	0.000	0.000	0.000	0.000
11	A	15	LYS	1	0.957	0.974	11.111	-21.807	-21.807	0.000	0.000	0.000	0.000
12	A	16	GLN	0	0.000	0.003	14.360	0.187	0.187	0.000	0.000	0.000	0.000
13	A	17	VAL	0	0.024	0.020	16.636	-1.082	-1.082	0.000	0.000	0.000	0.000
14	A	18	GLN	0	-0.065	-0.043	17.419	-0.810	-0.810	0.000	0.000	0.000	0.000
15	A	19	ASN	0	0.012	0.020	18.372	-1.055	-1.055	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.852	-0.931	19.890	14.046	14.046	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.914	0.958	20.550	-13.880	-13.880	0.000	0.000	0.000	0.000
18	A	22	ASN	0	-0.040	-0.028	23.801	-0.909	-0.909	0.000	0.000	0.000	0.000
19	A	23	GLU	-1	-0.938	-0.969	23.455	11.962	11.962	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.000	0.002	26.678	-0.475	-0.475	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.005	0.015	28.155	-0.407	-0.407	0.000	0.000	0.000	0.000
22	A	26	SER	0	-0.008	-0.015	29.817	-0.400	-0.400	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.948	0.977	29.574	-10.463	-10.463	0.000	0.000	0.000	0.000
24	A	28	LEU	0	0.027	0.021	32.493	-0.332	-0.332	0.000	0.000	0.000	0.000
25	A	29	GLN	0	-0.019	-0.006	34.285	-0.447	-0.447	0.000	0.000	0.000	0.000
26	A	30	ASN	0	-0.005	-0.031	34.385	-0.427	-0.427	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.007	0.014	36.905	-0.213	-0.213	0.000	0.000	0.000	0.000
28	A	32	LYS	1	0.956	0.970	36.477	-8.532	-8.532	0.000	0.000	0.000	0.000
29	A	33	GLN	0	-0.002	-0.002	39.710	-0.344	-0.344	0.000	0.000	0.000	0.000
30	A	34	SER	0	-0.034	-0.014	41.158	-0.222	-0.222	0.000	0.000	0.000	0.000
31	A	35	LEU	0	-0.027	-0.011	41.165	-0.162	-0.162	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.030	0.030	44.703	-0.156	-0.156	0.000	0.000	0.000	0.000
33	A	37	SER	0	0.035	0.016	46.211	-0.200	-0.200	0.000	0.000	0.000	0.000
34	A	38	ASN	0	-0.087	-0.025	46.231	-0.274	-0.274	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.757	-0.904	49.025	6.114	6.114	0.000	0.000	0.000	0.000
36	A	40	THR	0	-0.025	-0.021	50.957	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.898	-0.949	54.258	5.646	5.646	0.000	0.000	0.000	0.000
38	A	42	VAL	0	-0.078	-0.022	52.464	-0.065	-0.065	0.000	0.000	0.000	0.000
39	A	43	ALA	0	0.021	0.011	52.682	-0.061	-0.061	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.050	-0.007	46.315	0.066	0.066	0.000	0.000	0.000	0.000
41	A	45	SER	0	-0.001	-0.005	47.616	0.006	0.006	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.900	-0.955	40.861	7.634	7.634	0.000	0.000	0.000	0.000
43	A	47	VAL	0	0.026	-0.016	43.046	0.129	0.129	0.000	0.000	0.000	0.000
44	A	48	ILE	0	0.014	0.023	43.615	0.107	0.107	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.023	0.023	42.868	0.091	0.091	0.000	0.000	0.000	0.000
46	A	50	GLN	0	-0.016	-0.032	38.308	0.195	0.195	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.875	-0.942	39.970	7.527	7.527	0.000	0.000	0.000	0.000
48	A	52	ILE	0	-0.063	-0.030	42.078	0.054	0.054	0.000	0.000	0.000	0.000
49	A	53	ILE	0	-0.102	-0.066	36.665	0.115	0.115	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.986	-0.957	36.171	8.986	8.986	0.000	0.000	0.000	0.000
51	A	55	VAL	0	-0.045	-0.010	38.422	0.141	0.141	0.000	0.000	0.000	0.000
52	A	56	GLY	0	0.058	0.029	40.747	-0.218	-0.218	0.000	0.000	0.000	0.000
53	A	57	ALA	0	-0.068	-0.033	40.018	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.023	-0.009	41.970	-0.074	-0.074	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.034	0.004	43.698	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.924	-0.978	46.081	6.615	6.615	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.030	0.010	44.869	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.014	-0.002	45.790	-0.103	-0.103	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.845	-0.917	47.913	5.944	5.944	0.000	0.000	0.000	0.000
60	A	64	GLN	0	-0.028	-0.011	46.869	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.127	-0.056	44.749	-0.071	-0.071	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.908	0.949	49.164	-6.033	-6.033	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.059	-0.022	52.430	-0.126	-0.126	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.898	0.956	46.994	-6.825	-6.825	0.000	0.000	0.000	0.000
65	A	69	TYR	0	-0.049	-0.031	46.244	-0.119	-0.119	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.036	0.025	52.837	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	71	ASP	-1	-0.883	-0.958	54.395	5.733	5.733	0.000	0.000	0.000	0.000
68	A	72	LEU	0	0.019	0.026	51.133	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	73	GLN	0	-0.064	-0.038	53.670	0.006	0.006	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.003	-0.005	47.343	0.023	0.023	0.000	0.000	0.000	0.000
71	A	75	LEU	0	0.034	0.019	48.829	0.126	0.126	0.000	0.000	0.000	0.000
72	A	76	ASN	0	0.064	0.049	50.320	0.098	0.098	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.727	0.855	49.223	-6.278	-6.278	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.015	0.013	45.009	0.089	0.089	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.786	-0.929	47.917	6.349	6.349	0.000	0.000	0.000	0.000
76	A	80	LYS	1	0.900	0.963	49.855	-5.722	-5.722	0.000	0.000	0.000	0.000
77	A	81	VAL	0	0.001	-0.009	46.049	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.043	0.032	46.079	0.098	0.098	0.000	0.000	0.000	0.000
79	A	83	VAL	0	0.017	-0.009	46.965	0.101	0.101	0.000	0.000	0.000	0.000
80	A	84	GLN	0	-0.021	-0.013	48.583	-0.140	-0.140	0.000	0.000	0.000	0.000
81	A	85	GLN	0	-0.022	-0.018	41.793	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	86	THR	0	-0.019	-0.015	44.744	0.135	0.135	0.000	0.000	0.000	0.000
83	A	87	GLN	0	0.004	0.005	45.797	0.013	0.013	0.000	0.000	0.000	0.000
84	A	88	MET	0	0.002	0.025	44.786	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.029	-0.016	40.373	0.096	0.096	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.058	0.030	43.897	0.057	0.057	0.000	0.000	0.000	0.000
87	A	91	GLY	0	-0.051	-0.031	46.216	-0.081	-0.081	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.005	-0.011	41.905	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.863	-0.918	41.555	7.742	7.742	0.000	0.000	0.000	0.000
90	A	94	LYS	1	0.857	0.924	44.088	-6.310	-6.310	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.027	-0.004	46.528	-0.085	-0.085	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.807	-0.901	41.256	7.606	7.606	0.000	0.000	0.000	0.000
93	A	97	SER	0	-0.116	-0.071	44.569	0.035	0.035	0.000	0.000	0.000	0.000
94	A	98	PHE	0	-0.018	-0.021	46.070	-0.097	-0.097	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.920	-0.969	43.785	7.207	7.207	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.968	0.987	42.122	-7.526	-7.526	0.000	0.000	0.000	0.000
97	A	101	GLN	0	0.060	0.038	46.191	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.028	-0.012	49.685	-0.117	-0.117	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.832	-0.911	45.395	6.945	6.945	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.975	-0.980	48.380	6.448	6.448	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.019	-0.011	49.743	-0.120	-0.120	0.000	0.000	0.000	0.000
102	A	106	ALA	0	-0.044	-0.038	51.161	-0.141	-0.141	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.925	-0.934	49.876	6.374	6.374	0.000	0.000	0.000	0.000
104	A	108	GLN	0	-0.042	-0.007	53.333	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	109	PRO	0	-0.015	-0.008	56.381	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	110	PRO	0	-0.003	-0.037	59.316	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.886	-0.943	61.750	5.007	5.007	0.000	0.000	0.000	0.000
108	A	112	GLN	0	-0.073	-0.037	59.591	0.001	0.001	0.000	0.000	0.000	0.000
109	A	113	PHE	0	-0.005	0.020	57.093	0.035	0.035	0.000	0.000	0.000	0.000
110	A	114	THR	0	-0.028	-0.022	63.114	-0.123	-0.123	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.023	-0.025	64.891	0.053	0.053	0.000	0.000	0.000	0.000
112	A	116	ASP	-1	-0.910	-0.965	65.874	4.800	4.800	0.000	0.000	0.000	0.000
113	A	117	ASP	-1	-0.793	-0.885	61.189	5.234	5.234	0.000	0.000	0.000	0.000
114	A	118	VAL	0	-0.010	0.004	60.866	0.097	0.097	0.000	0.000	0.000	0.000
115	A	119	LYS	1	0.998	0.984	61.353	-4.678	-4.678	0.000	0.000	0.000	0.000
116	A	120	ALA	0	-0.051	-0.011	60.312	0.036	0.036	0.000	0.000	0.000	0.000
117	A	121	LEU	0	0.020	0.000	55.239	0.065	0.065	0.000	0.000	0.000	0.000
118	A	122	HIS	0	0.011	0.018	57.551	0.094	0.094	0.000	0.000	0.000	0.000
119	A	123	SER	0	0.014	0.002	59.562	0.004	0.004	0.000	0.000	0.000	0.000
120	A	124	LYS	1	0.860	0.926	51.729	-6.099	-6.099	0.000	0.000	0.000	0.000
121	A	125	LEU	0	0.014	0.022	52.978	0.110	0.110	0.000	0.000	0.000	0.000
122	A	126	THR	0	-0.011	-0.010	55.470	0.044	0.044	0.000	0.000	0.000	0.000
123	A	127	SER	0	-0.041	-0.037	56.730	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	128	VAL	0	-0.057	-0.020	50.716	0.056	0.056	0.000	0.000	0.000	0.000
125	A	129	PHE	0	-0.015	-0.025	52.523	0.066	0.066	0.000	0.000	0.000	0.000
126	A	130	ALA	0	0.010	0.013	54.746	0.012	0.012	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.082	-0.032	50.865	0.006	0.006	0.000	0.000	0.000	0.000
128	A	132	VAL	0	-0.018	-0.012	49.767	0.042	0.042	0.000	0.000	0.000	0.000
129	A	133	PRO	0	-0.018	0.022	51.747	-0.102	-0.102	0.000	0.000	0.000	0.000
130	A	134	GLN	0	0.038	-0.004	53.370	0.170	0.170	0.000	0.000	0.000	0.000
131	A	135	ILE	0	-0.029	0.005	50.398	-0.080	-0.080	0.000	0.000	0.000	0.000
132	A	136	ASN	0	-0.027	-0.012	53.043	0.077	0.077	0.000	0.000	0.000	0.000
133	A	137	ASN	0	-0.018	0.005	48.929	-0.160	-0.160	0.000	0.000	0.000	0.000
134	A	138	ILE	0	0.036	0.011	48.652	0.108	0.108	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.918	-0.954	45.234	6.994	6.994	0.000	0.000	0.000	0.000
136	A	140	SER	0	-0.020	-0.025	44.872	0.151	0.151	0.000	0.000	0.000	0.000
137	A	141	GLN	0	-0.028	-0.017	39.962	-0.072	-0.072	0.000	0.000	0.000	0.000
138	A	142	TYR	0	0.117	0.015	43.281	0.078	0.078	0.000	0.000	0.000	0.000
139	A	143	ALA	0	0.048	0.043	44.488	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	144	ALA	0	-0.071	-0.027	41.646	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	145	TYR	0	0.079	0.024	43.452	-0.058	-0.058	0.000	0.000	0.000	0.000
142	A	146	ASN	0	0.024	0.009	45.846	-0.067	-0.067	0.000	0.000	0.000	0.000
143	A	147	LYS	1	0.910	0.960	42.589	-7.502	-7.502	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.004	0.011	43.421	-0.081	-0.081	0.000	0.000	0.000	0.000
145	A	149	LYS	1	1.005	1.000	46.172	-6.033	-6.033	0.000	0.000	0.000	0.000
146	A	150	SER	0	0.001	0.004	49.768	-0.122	-0.122	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.938	0.975	42.678	-7.493	-7.493	0.000	0.000	0.000	0.000
148	A	152	VAL	0	0.006	0.001	47.708	-0.059	-0.059	0.000	0.000	0.000	0.000
149	A	153	THR	0	-0.013	-0.007	49.993	-0.130	-0.130	0.000	0.000	0.000	0.000
150	A	154	GLY	0	-0.014	-0.004	52.378	-0.112	-0.112	0.000	0.000	0.000	0.000
151	A	155	LYS	1	0.851	0.902	45.471	-7.054	-7.054	0.000	0.000	0.000	0.000
152	A	156	TYR	0	-0.007	-0.018	52.158	-0.071	-0.071	0.000	0.000	0.000	0.000
153	A	157	ASN	0	0.022	-0.008	54.861	-0.149	-0.149	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.930	-0.960	54.055	5.817	5.817	0.000	0.000	0.000	0.000
155	A	159	VAL	0	0.014	0.004	51.970	-0.098	-0.098	0.000	0.000	0.000	0.000
156	A	160	ILE	0	-0.029	0.001	55.384	-0.051	-0.051	0.000	0.000	0.000	0.000
157	A	161	ILE	0	-0.041	-0.017	58.067	-0.107	-0.107	0.000	0.000	0.000	0.000
158	A	162	GLN	0	-0.008	-0.007	58.594	-0.201	-0.201	0.000	0.000	0.000	0.000
159	A	163	ARG	1	0.858	0.932	55.434	-5.822	-5.822	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.011	-0.001	60.154	-0.094	-0.094	0.000	0.000	0.000	0.000
161	A	165	ALA	0	0.021	0.022	62.988	-0.100	-0.100	0.000	0.000	0.000	0.000
162	A	166	THR	0	-0.037	-0.022	63.460	-0.100	-0.100	0.000	0.000	0.000	0.000
163	A	167	ASN	0	-0.011	-0.001	63.853	-0.149	-0.149	0.000	0.000	0.000	0.000
164	A	168	TRP	0	0.022	-0.004	65.452	-0.133	-0.133	0.000	0.000	0.000	0.000
165	A	169	SER	0	-0.062	-0.030	68.463	-0.093	-0.093	0.000	0.000	0.000	0.000
166	A	170	ASN	0	0.024	0.011	67.033	-0.097	-0.097	0.000	0.000	0.000	0.000
167	A	171	THR	0	-0.013	-0.003	69.573	-0.070	-0.070	0.000	0.000	0.000	0.000
168	A	172	PHE	0	-0.070	-0.048	72.175	-0.092	-0.092	0.000	0.000	0.000	0.000
169	A	173	ASP	-1	-0.864	-0.952	73.120	4.404	4.404	0.000	0.000	0.000	0.000
170	A	174	GLN	0	-0.018	0.004	72.889	-0.055	-0.055	0.000	0.000	0.000	0.000
171	A	175	LYS	1	0.986	0.986	76.284	-4.317	-4.317	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.013	0.003	77.499	-0.079	-0.079	0.000	0.000	0.000	0.000
173	A	177	LEU	0	0.013	0.031	77.864	-0.064	-0.064	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.958	-0.968	79.431	4.027	4.027	0.000	0.000	0.000	0.000
175	A	179	ALA	0	-0.091	-0.051	82.813	-0.064	-0.064	0.000	0.000	0.000	0.000
176	A	180	GLN	0	0.001	-0.005	84.469	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	181	TRP	0	-0.004	0.002	81.615	-0.088	-0.088	0.000	0.000	0.000	0.000
178	A	182	ASP	-1	-0.837	-0.911	84.511	3.828	3.828	0.000	0.000	0.000	0.000
179	A	183	THR	0	-0.013	-0.032	87.151	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	184	GLN	0	0.020	-0.007	90.231	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	185	LYS	1	0.898	0.973	90.124	-3.631	-3.631	0.000	0.000	0.000	0.000
182	A	186	PHE	0	0.041	0.034	86.891	0.014	0.014	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.040	0.029	90.133	-0.042	-0.042	0.000	0.000	0.000	0.000
184	A	188	SER	0	-0.021	-0.025	90.913	0.006	0.006	0.000	0.000	0.000	0.000
185	A	189	THR	0	0.010	-0.002	91.954	0.005	0.005	0.000	0.000	0.000	0.000
186	A	190	SER	0	-0.012	-0.001	89.814	0.004	0.004	0.000	0.000	0.000	0.000
187	A	191	VAL	0	0.012	0.025	90.082	0.007	0.007	0.000	0.000	0.000	0.000
188	A	192	GLY	0	0.000	-0.020	87.569	0.033	0.033	0.000	0.000	0.000	0.000
189	A	193	LEU	0	0.007	-0.007	84.463	0.050	0.050	0.000	0.000	0.000	0.000
190	A	194	VAL	0	0.020	0.006	84.294	0.048	0.048	0.000	0.000	0.000	0.000
191	A	195	LYN	0	0.001	0.042	84.080	0.043	0.043	0.000	0.000	0.000	0.000
192	A	196	CYS	0	0.068	0.032	80.409	0.075	0.075	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.038	-0.027	79.658	0.062	0.062	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.950	0.965	79.410	-3.844	-3.844	0.000	0.000	0.000	0.000
195	A	199	GLU	-1	-0.895	-0.945	78.149	4.109	4.109	0.000	0.000	0.000	0.000
196	A	200	ASN	0	-0.052	-0.031	74.891	0.130	0.130	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.026	-0.005	74.595	0.063	0.063	0.000	0.000	0.000	0.000
198	A	202	THR	0	0.023	-0.003	74.773	0.055	0.055	0.000	0.000	0.000	0.000
199	A	203	LYS	1	0.939	0.986	69.915	-4.548	-4.548	0.000	0.000	0.000	0.000
200	A	204	LEU	0	0.025	0.016	69.086	0.070	0.070	0.000	0.000	0.000	0.000
201	A	205	TYR	0	-0.010	-0.008	70.032	0.071	0.071	0.000	0.000	0.000	0.000
202	A	206	GLN	0	-0.037	-0.047	70.532	0.083	0.083	0.000	0.000	0.000	0.000
203	A	207	LEU	0	-0.001	0.015	64.076	0.054	0.054	0.000	0.000	0.000	0.000
204	A	208	SER	0	-0.022	-0.011	65.768	0.081	0.081	0.000	0.000	0.000	0.000
205	A	209	LEU	0	-0.034	-0.013	66.127	0.059	0.059	0.000	0.000	0.000	0.000
206	A	210	LEU	0	-0.065	-0.002	63.138	0.028	0.028	0.000	0.000	0.000	0.000
207	A	211	TYR	0	0.053	0.029	59.707	0.111	0.111	0.000	0.000	0.000	0.000
208	A	212	LEU	0	-0.041	-0.019	57.643	-0.048	-0.048	0.000	0.000	0.000	0.000
209	A	213	PRO	0	0.025	0.014	58.796	0.083	0.083	0.000	0.000	0.000	0.000
210	A	214	LEU	0	-0.012	-0.021	54.488	0.064	0.064	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.959	-0.974	54.352	5.830	5.830	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.977	-0.980	53.904	6.045	6.045	0.000	0.000	0.000	0.000
213	A	235	GLU	-1	-0.956	-0.994	64.184	5.027	5.027	0.000	0.000	0.000	0.000
214	A	236	PRO	0	-0.016	0.010	65.464	0.044	0.044	0.000	0.000	0.000	0.000
215	A	237	VAL	0	0.004	-0.002	65.768	-0.088	-0.088	0.000	0.000	0.000	0.000
216	A	238	LEU	0	-0.013	-0.016	67.825	0.011	0.011	0.000	0.000	0.000	0.000
217	A	239	TRP	0	0.089	0.020	64.315	-0.103	-0.103	0.000	0.000	0.000	0.000
218	A	240	ASN	0	0.021	0.014	70.314	0.002	0.002	0.000	0.000	0.000	0.000
219	A	241	PHE	0	-0.009	-0.023	73.626	-0.081	-0.081	0.000	0.000	0.000	0.000
220	A	242	LYS	1	0.953	0.990	69.236	-4.702	-4.702	0.000	0.000	0.000	0.000
221	A	243	SER	0	-0.002	0.005	73.303	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	244	LEU	0	-0.023	0.000	75.013	-0.051	-0.051	0.000	0.000	0.000	0.000
223	A	245	ALA	0	0.023	0.020	76.649	-0.063	-0.063	0.000	0.000	0.000	0.000
224	A	246	ASN	0	0.024	0.005	74.396	-0.050	-0.050	0.000	0.000	0.000	0.000
225	A	247	ASN	0	0.006	-0.007	77.147	0.042	0.042	0.000	0.000	0.000	0.000
226	A	248	PHE	0	0.005	0.010	79.870	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	249	ASN	0	0.048	0.014	74.739	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	250	VAL	0	-0.010	0.031	77.430	0.005	0.005	0.000	0.000	0.000	0.000
229	A	251	ARG	1	0.907	0.954	79.106	-3.799	-3.799	0.000	0.000	0.000	0.000
230	A	252	PHE	0	-0.006	-0.004	78.603	-0.032	-0.032	0.000	0.000	0.000	0.000
231	A	253	THR	0	-0.033	-0.063	75.645	0.007	0.007	0.000	0.000	0.000	0.000
232	A	254	TYR	0	-0.055	-0.010	78.971	0.001	0.001	0.000	0.000	0.000	0.000
233	A	255	HIS	0	0.001	-0.001	81.218	-0.055	-0.055	0.000	0.000	0.000	0.000
234	A	256	PHE	0	-0.069	-0.028	81.370	-0.044	-0.044	0.000	0.000	0.000	0.000
235	A	257	HIS	0	0.068	0.025	77.349	0.069	0.069	0.000	0.000	0.000	0.000
236	A	258	ALA	0	-0.046	-0.028	79.072	0.044	0.044	0.000	0.000	0.000	0.000
237	A	259	THR	0	0.039	0.023	77.295	0.010	0.010	0.000	0.000	0.000	0.000
238	A	260	SER	0	0.002	0.020	77.907	-0.084	-0.084	0.000	0.000	0.000	0.000
239	A	261	SER	0	0.008	0.026	80.102	0.031	0.031	0.000	0.000	0.000	0.000
240	A	262	SER	0	0.092	0.043	82.873	0.015	0.015	0.000	0.000	0.000	0.000
241	A	263	SER	0	0.009	0.002	84.261	0.004	0.004	0.000	0.000	0.000	0.000
242	A	264	LYS	1	0.901	0.961	83.256	-3.933	-3.933	0.000	0.000	0.000	0.000
243	A	265	ILE	0	0.041	0.032	80.609	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	266	GLU	-1	-0.879	-0.944	84.160	3.665	3.665	0.000	0.000	0.000	0.000
245	A	267	THR	0	-0.033	-0.028	86.832	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	268	TYR	0	-0.056	-0.041	80.392	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	269	PHE	0	0.109	0.033	81.976	0.001	0.001	0.000	0.000	0.000	0.000
248	A	270	GLN	0	-0.050	0.017	86.451	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	271	PHE	0	0.002	-0.002	83.961	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	272	LEU	0	-0.001	0.008	83.178	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	273	ASN	0	0.018	-0.001	86.360	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	274	ASP	-1	-0.869	-0.929	89.513	3.516	3.516	0.000	0.000	0.000	0.000
253	A	275	TYR	0	-0.063	-0.040	83.875	0.002	0.002	0.000	0.000	0.000	0.000
254	A	276	LEU	0	0.025	-0.003	84.208	0.002	0.002	0.000	0.000	0.000	0.000
255	A	277	ALA	0	-0.018	-0.008	88.076	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	278	GLU	-1	-0.954	-0.963	90.908	3.504	3.504	0.000	0.000	0.000	0.000
257	A	279	ASN	0	-0.062	-0.054	86.971	0.000	0.000	0.000	0.000	0.000	0.000
258	A	280	LEU	0	-0.062	-0.015	85.632	0.025	0.025	0.000	0.000	0.000	0.000
259	A	281	TYR	0	0.053	-0.004	87.089	0.026	0.026	0.000	0.000	0.000	0.000
260	A	282	LYS	1	0.852	0.959	88.638	-3.647	-3.647	0.000	0.000	0.000	0.000
261	A	283	CYS	0	0.003	0.007	82.687	0.022	0.022	0.000	0.000	0.000	0.000
262	A	284	ILE	0	0.005	0.002	85.169	0.018	0.018	0.000	0.000	0.000	0.000
263	A	285	ASN	0	-0.104	-0.054	86.250	0.019	0.019	0.000	0.000	0.000	0.000
264	A	286	ILE	0	-0.024	-0.005	84.316	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	287	PHE	0	0.009	-0.028	80.483	0.023	0.023	0.000	0.000	0.000	0.000
266	A	288	HIS	0	-0.059	-0.005	81.737	0.009	0.009	0.000	0.000	0.000	0.000
267	A	289	ASP	-1	-0.784	-0.914	80.055	4.050	4.050	0.000	0.000	0.000	0.000
268	A	290	ASP	-1	-0.836	-0.934	80.411	3.909	3.909	0.000	0.000	0.000	0.000
269	A	291	CYS	0	-0.101	-0.039	80.574	0.025	0.025	0.000	0.000	0.000	0.000
270	A	292	ASN	0	-0.033	-0.016	76.193	0.100	0.100	0.000	0.000	0.000	0.000
271	A	293	GLY	0	0.018	0.012	76.056	0.067	0.067	0.000	0.000	0.000	0.000
272	A	294	LEU	0	-0.050	-0.007	76.359	0.002	0.002	0.000	0.000	0.000	0.000
273	A	295	THR	0	0.044	0.018	79.376	-0.049	-0.049	0.000	0.000	0.000	0.000
274	A	296	LYS	1	0.952	0.965	82.149	-3.649	-3.649	0.000	0.000	0.000	0.000
275	A	297	PRO	0	0.005	0.001	83.187	0.010	0.010	0.000	0.000	0.000	0.000
276	A	298	VAL	0	0.064	0.047	77.906	0.012	0.012	0.000	0.000	0.000	0.000
277	A	299	ILE	0	-0.004	0.022	80.369	0.019	0.019	0.000	0.000	0.000	0.000
278	A	300	HIS	0	-0.009	-0.015	81.508	0.003	0.003	0.000	0.000	0.000	0.000
279	A	301	GLU	-1	-0.799	-0.905	79.541	3.998	3.998	0.000	0.000	0.000	0.000
280	A	302	GLN	0	-0.005	-0.036	74.860	0.072	0.072	0.000	0.000	0.000	0.000
281	A	303	PHE	0	0.036	0.016	78.041	0.034	0.034	0.000	0.000	0.000	0.000
282	A	304	ILE	0	0.061	0.024	79.869	0.015	0.015	0.000	0.000	0.000	0.000
283	A	305	ASN	0	0.030	0.027	73.739	0.014	0.014	0.000	0.000	0.000	0.000
284	A	306	TYR	0	-0.011	-0.008	71.277	0.068	0.068	0.000	0.000	0.000	0.000
285	A	307	VAL	0	-0.012	-0.009	76.296	0.026	0.026	0.000	0.000	0.000	0.000
286	A	308	LEU	0	-0.002	0.000	77.937	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	309	GLN	0	-0.039	-0.007	71.323	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	310	PRO	0	0.023	0.016	74.757	0.024	0.024	0.000	0.000	0.000	0.000
289	A	311	ILE	0	-0.022	-0.008	76.046	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	312	ARG	1	0.789	0.882	73.664	-4.342	-4.342	0.000	0.000	0.000	0.000
291	A	313	ASP	-1	-0.810	-0.907	71.093	4.615	4.615	0.000	0.000	0.000	0.000
292	A	314	LYS	1	0.840	0.944	73.360	-4.159	-4.159	0.000	0.000	0.000	0.000
293	A	315	VAL	0	-0.019	-0.003	75.850	0.003	0.003	0.000	0.000	0.000	0.000
294	A	316	ARG	1	0.995	0.994	65.816	-4.797	-4.797	0.000	0.000	0.000	0.000
295	A	317	SER	0	-0.076	-0.046	71.353	0.036	0.036	0.000	0.000	0.000	0.000
296	A	318	THR	0	-0.035	-0.071	72.426	0.027	0.027	0.000	0.000	0.000	0.000
297	A	319	LEU	0	-0.023	0.002	72.419	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	320	PHE	0	0.016	0.001	67.930	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	321	GLN	0	-0.122	-0.029	70.942	-0.020	-0.020	0.000	0.000	0.000	0.000
300	A	322	ASN	0	0.055	0.040	72.189	-0.050	-0.050	0.000	0.000	0.000	0.000
301	A	323	ASP	-1	-0.961	-0.987	74.194	4.236	4.236	0.000	0.000	0.000	0.000
302	A	324	LEU	0	0.010	-0.010	72.241	0.012	0.012	0.000	0.000	0.000	0.000
303	A	325	LYS	1	0.969	0.974	76.057	-4.036	-4.036	0.000	0.000	0.000	0.000
304	A	326	THR	0	0.050	0.021	78.410	-0.066	-0.066	0.000	0.000	0.000	0.000
305	A	327	LEU	0	0.013	0.032	73.430	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	328	ILE	0	-0.029	0.001	77.217	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	329	VAL	0	-0.024	-0.018	79.652	-0.036	-0.036	0.000	0.000	0.000	0.000
308	A	330	LEU	0	0.009	-0.022	77.804	-0.023	-0.023	0.000	0.000	0.000	0.000
309	A	331	ILE	0	0.030	0.036	75.080	0.005	0.005	0.000	0.000	0.000	0.000
310	A	332	SER	0	-0.047	-0.012	79.293	-0.031	-0.031	0.000	0.000	0.000	0.000
311	A	333	GLN	0	0.026	-0.002	82.791	0.001	0.001	0.000	0.000	0.000	0.000
312	A	334	ILE	0	-0.018	0.018	77.104	-0.027	-0.027	0.000	0.000	0.000	0.000
313	A	335	LEU	0	0.043	0.021	79.364	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	336	ALA	0	-0.044	-0.027	82.304	-0.029	-0.029	0.000	0.000	0.000	0.000
315	A	337	THR	0	-0.030	-0.052	83.743	-0.044	-0.044	0.000	0.000	0.000	0.000
316	A	338	ASP	-1	-0.787	-0.888	80.336	4.071	4.071	0.000	0.000	0.000	0.000
317	A	339	LYS	1	0.875	0.953	83.465	-3.715	-3.715	0.000	0.000	0.000	0.000
318	A	340	ASN	0	-0.013	-0.017	86.027	-0.048	-0.048	0.000	0.000	0.000	0.000
319	A	341	LEU	0	0.001	0.008	82.700	-0.040	-0.040	0.000	0.000	0.000	0.000
320	A	342	LEU	0	-0.011	0.004	84.357	-0.017	-0.017	0.000	0.000	0.000	0.000
321	A	343	ASN	0	-0.009	-0.015	86.253	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	344	SER	0	-0.069	-0.028	89.053	-0.047	-0.047	0.000	0.000	0.000	0.000
323	A	345	PHE	0	-0.050	-0.034	87.071	-0.031	-0.031	0.000	0.000	0.000	0.000
324	A	346	HIS	0	-0.043	-0.016	87.760	0.031	0.031	0.000	0.000	0.000	0.000
325	A	347	TYR	0	-0.065	-0.015	77.957	0.025	0.025	0.000	0.000	0.000	0.000
326	A	348	HIS	0	0.008	-0.019	81.564	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	349	GLY	0	-0.034	-0.005	78.101	0.046	0.046	0.000	0.000	0.000	0.000
328	A	350	LEU	0	-0.014	0.006	72.438	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	351	GLY	0	0.065	0.041	76.783	-0.029	-0.029	0.000	0.000	0.000	0.000
330	A	352	LEU	0	-0.027	-0.054	76.934	0.064	0.064	0.000	0.000	0.000	0.000
331	A	353	VAL	0	0.032	0.023	75.280	0.062	0.062	0.000	0.000	0.000	0.000
332	A	354	SER	0	-0.004	-0.003	71.806	0.020	0.020	0.000	0.000	0.000	0.000
333	A	355	LEU	0	-0.057	-0.016	71.319	0.073	0.073	0.000	0.000	0.000	0.000
334	A	356	ILE	0	-0.065	-0.034	71.322	0.059	0.059	0.000	0.000	0.000	0.000
335	A	357	SER	0	-0.025	-0.010	66.303	0.036	0.036	0.000	0.000	0.000	0.000
336	A	358	ASP	-1	-0.822	-0.894	65.337	4.857	4.857	0.000	0.000	0.000	0.000
337	A	359	GLU	-1	-0.837	-0.933	63.205	5.087	5.087	0.000	0.000	0.000	0.000
338	A	360	VAL	0	-0.098	-0.058	66.416	-0.036	-0.036	0.000	0.000	0.000	0.000
339	A	361	TRP	0	0.064	0.024	69.815	-0.096	-0.096	0.000	0.000	0.000	0.000
340	A	362	GLU	-1	-0.863	-0.933	66.238	4.779	4.779	0.000	0.000	0.000	0.000
341	A	363	LYS	1	0.922	0.970	69.111	-4.669	-4.669	0.000	0.000	0.000	0.000
342	A	364	TRP	0	-0.015	-0.010	70.634	-0.029	-0.029	0.000	0.000	0.000	0.000
343	A	365	ILE	0	0.078	0.043	72.597	-0.051	-0.051	0.000	0.000	0.000	0.000
344	A	366	ASN	0	-0.038	0.008	70.846	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	367	TYR	0	-0.020	-0.034	72.948	-0.053	-0.053	0.000	0.000	0.000	0.000
346	A	368	GLU	-1	-0.868	-0.948	75.585	4.019	4.019	0.000	0.000	0.000	0.000
347	A	369	VAL	0	-0.030	-0.015	74.548	-0.064	-0.064	0.000	0.000	0.000	0.000
348	A	370	GLU	-1	-0.935	-0.981	73.981	4.356	4.356	0.000	0.000	0.000	0.000
349	A	371	MET	0	-0.045	-0.011	77.396	-0.085	-0.085	0.000	0.000	0.000	0.000
350	A	372	ALA	0	0.057	0.033	80.366	-0.060	-0.060	0.000	0.000	0.000	0.000
351	A	373	ASN	0	-0.011	-0.022	77.535	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	374	ARG	1	0.924	0.978	77.515	-4.183	-4.183	0.000	0.000	0.000	0.000
353	A	375	GLN	0	-0.042	-0.043	82.600	-0.024	-0.024	0.000	0.000	0.000	0.000
354	A	376	PHE	0	0.011	0.009	83.779	-0.058	-0.058	0.000	0.000	0.000	0.000
355	A	377	ILE	0	0.058	0.033	81.482	-0.051	-0.051	0.000	0.000	0.000	0.000
356	A	378	ASN	0	-0.053	-0.024	85.775	-0.051	-0.051	0.000	0.000	0.000	0.000
357	A	379	ILE	0	-0.068	-0.023	88.638	-0.058	-0.058	0.000	0.000	0.000	0.000
358	A	380	THR	0	-0.091	-0.064	87.434	-0.022	-0.022	0.000	0.000	0.000	0.000
359	A	381	LYS	1	0.933	0.984	87.592	-3.648	-3.648	0.000	0.000	0.000	0.000
360	A	382	ASN	0	-0.001	0.015	88.963	0.035	0.035	0.000	0.000	0.000	0.000
361	A	383	PRO	0	-0.007	0.009	92.291	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	384	GLU	-1	-0.866	-0.958	94.826	3.380	3.380	0.000	0.000	0.000	0.000
363	A	385	ASP	-1	-0.883	-0.940	92.779	3.463	3.463	0.000	0.000	0.000	0.000
364	A	386	PHE	0	0.015	0.016	93.673	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	387	PRO	0	-0.014	-0.013	95.467	0.000	0.000	0.000	0.000	0.000	0.000
366	A	388	LYS	1	0.933	0.962	97.689	-3.239	-3.239	0.000	0.000	0.000	0.000
367	A	389	SER	0	0.064	0.055	92.440	0.018	0.018	0.000	0.000	0.000	0.000
368	A	390	SER	0	0.064	0.040	93.223	0.013	0.013	0.000	0.000	0.000	0.000
369	A	391	GLN	0	-0.028	-0.015	94.263	0.008	0.008	0.000	0.000	0.000	0.000
370	A	392	ASN	0	0.013	-0.014	93.366	0.000	0.000	0.000	0.000	0.000	0.000
371	A	393	PHE	0	0.054	0.043	85.993	0.014	0.014	0.000	0.000	0.000	0.000
372	A	394	VAL	0	0.027	0.020	90.211	0.032	0.032	0.000	0.000	0.000	0.000
373	A	395	LYS	1	0.885	0.936	92.006	-3.326	-3.326	0.000	0.000	0.000	0.000
374	A	396	LEU	0	-0.041	-0.001	86.112	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	397	ILE	0	0.044	0.008	86.284	0.025	0.025	0.000	0.000	0.000	0.000
376	A	398	ASN	0	-0.042	-0.031	88.227	0.030	0.030	0.000	0.000	0.000	0.000
377	A	399	LYS	1	0.953	0.977	89.454	-3.506	-3.506	0.000	0.000	0.000	0.000
378	A	400	ILE	0	0.026	0.016	83.444	0.011	0.011	0.000	0.000	0.000	0.000
379	A	401	TYR	0	0.010	0.007	85.293	0.053	0.053	0.000	0.000	0.000	0.000
380	A	402	ASP	-1	-0.876	-0.942	86.870	3.591	3.591	0.000	0.000	0.000	0.000
381	A	403	TYR	0	-0.052	-0.016	80.986	0.022	0.022	0.000	0.000	0.000	0.000
382	A	404	LEU	0	-0.062	-0.039	80.545	0.029	0.029	0.000	0.000	0.000	0.000
383	A	405	GLU	-1	-0.964	-0.959	83.579	3.656	3.656	0.000	0.000	0.000	0.000
384	A	406	PRO	0	0.042	0.013	84.113	0.017	0.017	0.000	0.000	0.000	0.000
385	A	407	PHE	0	0.036	0.010	75.796	0.041	0.041	0.000	0.000	0.000	0.000
386	A	408	TYR	0	-0.060	-0.073	80.044	-0.026	-0.026	0.000	0.000	0.000	0.000
387	A	409	ASP	-1	-0.888	-0.951	81.743	3.778	3.778	0.000	0.000	0.000	0.000
388	A	410	LEU	0	-0.072	-0.035	77.776	0.013	0.013	0.000	0.000	0.000	0.000
389	A	411	ASP	-1	-0.900	-0.950	79.594	4.082	4.082	0.000	0.000	0.000	0.000
390	A	412	PHE	0	0.001	0.007	72.175	0.037	0.037	0.000	0.000	0.000	0.000
391	A	413	ASP	-1	-0.878	-0.971	71.889	4.529	4.529	0.000	0.000	0.000	0.000
392	A	414	LEU	0	0.069	0.042	68.139	0.037	0.037	0.000	0.000	0.000	0.000
393	A	415	LEU	0	-0.029	-0.008	70.501	0.044	0.044	0.000	0.000	0.000	0.000
394	A	416	VAL	0	-0.002	0.012	72.498	-0.077	-0.077	0.000	0.000	0.000	0.000
395	A	417	ARG	1	0.918	0.963	65.139	-4.933	-4.933	0.000	0.000	0.000	0.000
396	A	418	TYR	0	0.015	-0.028	67.571	-0.043	-0.043	0.000	0.000	0.000	0.000
397	A	419	LYS	1	0.860	0.952	73.205	-4.220	-4.220	0.000	0.000	0.000	0.000
398	A	420	LEU	0	0.038	0.014	72.477	-0.053	-0.053	0.000	0.000	0.000	0.000
399	A	421	MET	0	-0.052	-0.023	69.085	-0.017	-0.017	0.000	0.000	0.000	0.000
400	A	422	THR	0	0.057	0.056	73.779	-0.047	-0.047	0.000	0.000	0.000	0.000
401	A	423	CYS	0	-0.055	-0.010	77.279	-0.068	-0.068	0.000	0.000	0.000	0.000
402	A	424	SER	0	-0.003	-0.016	74.264	-0.058	-0.058	0.000	0.000	0.000	0.000
403	A	425	LEU	0	-0.023	-0.005	71.285	-0.011	-0.011	0.000	0.000	0.000	0.000
404	A	426	ILE	0	0.048	0.040	75.785	-0.019	-0.019	0.000	0.000	0.000	0.000
405	A	427	PHE	0	-0.004	0.007	79.384	-0.050	-0.050	0.000	0.000	0.000	0.000
406	A	428	MET	0	-0.015	0.003	78.793	-0.053	-0.053	0.000	0.000	0.000	0.000
407	A	429	ASN	0	0.057	0.035	77.286	-0.030	-0.030	0.000	0.000	0.000	0.000
408	A	430	LEU	0	0.051	0.017	79.228	-0.047	-0.047	0.000	0.000	0.000	0.000
409	A	431	THR	0	-0.016	-0.024	82.521	-0.066	-0.066	0.000	0.000	0.000	0.000
410	A	432	SER	0	-0.028	0.009	80.161	-0.044	-0.044	0.000	0.000	0.000	0.000
411	A	433	SER	0	0.047	0.026	80.845	0.000	0.000	0.000	0.000	0.000	0.000
412	A	434	TYR	0	-0.025	-0.044	82.444	-0.057	-0.057	0.000	0.000	0.000	0.000
413	A	435	LEU	0	-0.055	-0.024	84.607	-0.048	-0.048	0.000	0.000	0.000	0.000
414	A	436	ASP	-1	-0.894	-0.944	82.085	3.937	3.937	0.000	0.000	0.000	0.000
415	A	437	TYR	0	0.008	0.000	84.458	-0.058	-0.058	0.000	0.000	0.000	0.000
416	A	438	ILE	0	-0.078	-0.052	86.813	-0.051	-0.051	0.000	0.000	0.000	0.000
417	A	439	LEU	0	-0.045	-0.041	85.701	-0.057	-0.057	0.000	0.000	0.000	0.000
418	A	440	THR	0	-0.035	0.010	84.823	-0.011	-0.011	0.000	0.000	0.000	0.000
419	A	441	VAL	0	-0.005	0.010	87.548	0.002	0.002	0.000	0.000	0.000	0.000
420	A	442	ASP	-1	-0.870	-0.979	90.429	3.402	3.402	0.000	0.000	0.000	0.000
421	A	443	SER	0	-0.049	-0.019	93.678	-0.007	-0.007	0.000	0.000	0.000	0.000
422	A	444	LEU	0	-0.065	-0.024	96.228	-0.043	-0.043	0.000	0.000	0.000	0.000
423	A	445	ASN	0	0.015	0.007	97.507	0.040	0.040	0.000	0.000	0.000	0.000
424	A	446	GLU	-1	-0.906	-0.943	96.492	3.335	3.335	0.000	0.000	0.000	0.000
425	A	447	THR	0	-0.016	0.007	98.151	0.003	0.003	0.000	0.000	0.000	0.000
426	A	448	ARG	1	0.846	0.920	95.434	-3.371	-3.371	0.000	0.000	0.000	0.000
427	A	449	THR	0	0.016	0.014	102.484	-0.005	-0.005	0.000	0.000	0.000	0.000
428	A	450	LYS	1	0.983	0.965	102.148	-3.073	-3.073	0.000	0.000	0.000	0.000
429	A	451	GLU	-1	-0.830	-0.904	102.924	2.996	2.996	0.000	0.000	0.000	0.000
430	A	452	GLN	0	0.024	0.008	102.867	0.000	0.000	0.000	0.000	0.000	0.000
431	A	453	GLU	-1	-0.849	-0.927	98.312	3.328	3.328	0.000	0.000	0.000	0.000
432	A	454	LEU	0	-0.066	-0.020	99.387	0.033	0.033	0.000	0.000	0.000	0.000
433	A	455	TYR	0	-0.005	-0.043	100.937	0.015	0.015	0.000	0.000	0.000	0.000
434	A	456	GLN	0	0.069	0.056	96.208	0.027	0.027	0.000	0.000	0.000	0.000
435	A	457	THR	0	-0.022	-0.005	96.170	0.041	0.041	0.000	0.000	0.000	0.000
436	A	458	MET	0	-0.035	-0.024	97.385	0.013	0.013	0.000	0.000	0.000	0.000
437	A	459	ALA	0	0.001	0.004	98.934	0.003	0.003	0.000	0.000	0.000	0.000
438	A	460	LYS	1	0.858	0.947	91.719	-3.515	-3.515	0.000	0.000	0.000	0.000
439	A	461	LEU	0	0.041	0.024	94.806	0.025	0.025	0.000	0.000	0.000	0.000
440	A	462	GLN	0	-0.068	-0.054	96.217	0.019	0.019	0.000	0.000	0.000	0.000
441	A	463	HIS	1	0.785	0.891	94.218	-3.368	-3.368	0.000	0.000	0.000	0.000
442	A	464	VAL	0	0.066	0.021	90.757	0.013	0.013	0.000	0.000	0.000	0.000
443	A	465	ASN	0	0.018	-0.021	92.650	0.056	0.056	0.000	0.000	0.000	0.000
444	A	466	PHE	0	-0.078	-0.014	95.051	0.000	0.000	0.000	0.000	0.000	0.000
445	A	467	VAL	0	0.031	0.001	89.224	0.000	0.000	0.000	0.000	0.000	0.000
446	A	468	TYR	0	-0.049	-0.040	89.209	-0.005	-0.005	0.000	0.000	0.000	0.000
447	A	469	ARG	1	0.866	0.930	91.379	-3.284	-3.284	0.000	0.000	0.000	0.000
448	A	470	LYS	1	0.932	0.984	90.828	-3.540	-3.540	0.000	0.000	0.000	0.000
449	A	471	ILE	0	0.055	0.039	86.521	0.012	0.012	0.000	0.000	0.000	0.000
450	A	472	LYS	1	1.011	1.002	89.003	-3.503	-3.503	0.000	0.000	0.000	0.000
451	A	473	SER	0	-0.103	-0.012	90.592	0.006	0.006	0.000	0.000	0.000	0.000
452	A	474	LEU	0	0.008	0.016	86.134	-0.007	-0.007	0.000	0.000	0.000	0.000
453	A	475	SER	0	-0.063	-0.053	86.598	0.033	0.033	0.000	0.000	0.000	0.000
454	A	476	SER	0	-0.073	-0.045	87.567	0.003	0.003	0.000	0.000	0.000	0.000
455	A	477	ASN	0	-0.005	0.002	87.636	-0.014	-0.014	0.000	0.000	0.000	0.000
456	A	478	PHE	0	0.084	0.011	85.982	0.032	0.032	0.000	0.000	0.000	0.000
457	A	479	ILE	0	0.081	0.048	82.740	0.047	0.047	0.000	0.000	0.000	0.000
458	A	480	PHE	0	0.004	-0.030	81.855	0.057	0.057	0.000	0.000	0.000	0.000
459	A	481	ILE	0	-0.036	0.012	82.651	0.035	0.035	0.000	0.000	0.000	0.000
460	A	482	GLN	0	0.048	0.030	81.425	0.005	0.005	0.000	0.000	0.000	0.000
461	A	483	LEU	0	-0.025	-0.014	77.377	0.059	0.059	0.000	0.000	0.000	0.000
462	A	484	THR	0	-0.019	-0.021	77.703	0.071	0.071	0.000	0.000	0.000	0.000
463	A	485	ASP	-1	-0.877	-0.929	78.160	4.008	4.008	0.000	0.000	0.000	0.000
464	A	486	ILE	0	-0.016	-0.011	74.163	0.053	0.053	0.000	0.000	0.000	0.000
465	A	487	VAL	0	-0.012	-0.004	73.430	0.060	0.060	0.000	0.000	0.000	0.000
466	A	488	ASN	0	0.005	-0.011	73.680	0.095	0.095	0.000	0.000	0.000	0.000
467	A	489	SER	0	-0.080	-0.028	74.476	0.040	0.040	0.000	0.000	0.000	0.000
468	A	490	THR	0	-0.015	-0.019	69.322	0.066	0.066	0.000	0.000	0.000	0.000
469	A	491	GLU	-1	-0.961	-0.975	69.242	4.704	4.704	0.000	0.000	0.000	0.000
470	A	492	SER	0	-0.058	-0.027	70.240	-0.007	-0.007	0.000	0.000	0.000	0.000
471	A	493	LYS	1	0.909	0.970	69.908	-4.598	-4.598	0.000	0.000	0.000	0.000
472	A	494	LYS	1	0.947	0.964	74.652	-4.131	-4.131	0.000	0.000	0.000	0.000
473	A	495	TYR	0	-0.013	0.009	73.572	-0.034	-0.034	0.000	0.000	0.000	0.000
474	A	496	ASN	0	-0.013	-0.011	79.740	-0.025	-0.025	0.000	0.000	0.000	0.000
475	A	497	SER	0	0.059	0.015	81.986	-0.025	-0.025	0.000	0.000	0.000	0.000
476	A	498	LEU	0	0.026	0.027	77.358	0.031	0.031	0.000	0.000	0.000	0.000
477	A	499	PHE	0	-0.022	-0.041	80.153	0.020	0.020	0.000	0.000	0.000	0.000
478	A	500	GLN	0	0.051	0.029	80.843	0.021	0.021	0.000	0.000	0.000	0.000
479	A	501	ASN	0	0.004	0.006	76.760	-0.040	-0.040	0.000	0.000	0.000	0.000
480	A	502	VAL	0	0.064	0.028	80.516	-0.030	-0.030	0.000	0.000	0.000	0.000
481	A	503	GLU	-1	-0.907	-0.967	82.742	3.694	3.694	0.000	0.000	0.000	0.000
482	A	504	ASN	0	0.021	0.005	81.996	-0.085	-0.085	0.000	0.000	0.000	0.000
483	A	505	ASP	-1	-0.954	-0.969	81.405	3.962	3.962	0.000	0.000	0.000	0.000
484	A	506	TYR	0	-0.035	-0.058	84.388	-0.068	-0.068	0.000	0.000	0.000	0.000
485	A	507	GLU	-1	-0.848	-0.907	87.882	3.636	3.636	0.000	0.000	0.000	0.000
486	A	508	LYS	1	0.961	0.981	82.063	-3.966	-3.966	0.000	0.000	0.000	0.000
487	A	509	ALA	0	0.060	0.050	87.565	-0.038	-0.038	0.000	0.000	0.000	0.000
488	A	510	MET	0	-0.071	-0.031	89.035	-0.064	-0.064	0.000	0.000	0.000	0.000
489	A	511	SER	0	-0.055	-0.050	91.104	-0.056	-0.056	0.000	0.000	0.000	0.000
490	A	512	THR	0	-0.063	-0.015	89.220	-0.013	-0.013	0.000	0.000	0.000	0.000
491	A	513	ASP	-1	-0.860	-0.922	87.363	3.662	3.662	0.000	0.000	0.000	0.000
492	A	514	MET	0	-0.013	-0.014	90.751	-0.049	-0.049	0.000	0.000	0.000	0.000
493	A	515	GLN	0	0.013	0.018	93.839	-0.055	-0.055	0.000	0.000	0.000	0.000
494	A	516	ASN	0	0.018	-0.011	92.149	-0.074	-0.074	0.000	0.000	0.000	0.000
495	A	517	SER	0	0.000	0.019	94.058	-0.045	-0.045	0.000	0.000	0.000	0.000
496	A	518	ILE	0	0.004	0.001	95.944	-0.038	-0.038	0.000	0.000	0.000	0.000
497	A	519	VAL	0	0.015	0.010	98.953	-0.037	-0.037	0.000	0.000	0.000	0.000
498	A	520	HIS	0	-0.032	-0.029	95.143	-0.008	-0.008	0.000	0.000	0.000	0.000
499	A	521	ARG	1	0.933	0.974	95.175	-3.386	-3.386	0.000	0.000	0.000	0.000
500	A	522	ILE	0	0.056	0.037	100.757	-0.031	-0.031	0.000	0.000	0.000	0.000
501	A	523	GLN	0	-0.012	0.002	100.833	-0.056	-0.056	0.000	0.000	0.000	0.000
502	A	524	LYS	1	0.906	0.946	97.011	-3.348	-3.348	0.000	0.000	0.000	0.000
503	A	525	LEU	0	0.016	-0.005	103.614	-0.024	-0.024	0.000	0.000	0.000	0.000
504	A	526	LEU	0	0.002	0.004	106.499	-0.031	-0.031	0.000	0.000	0.000	0.000
505	A	527	LYS	1	0.990	0.984	105.554	-3.064	-3.064	0.000	0.000	0.000	0.000
506	A	528	GLU	-1	-0.932	-0.963	107.509	2.987	2.987	0.000	0.000	0.000	0.000
507	A	529	THR	0	-0.072	-0.032	109.347	-0.035	-0.035	0.000	0.000	0.000	0.000
508	A	530	LEU	0	0.025	0.026	110.800	-0.028	-0.028	0.000	0.000	0.000	0.000
509	A	531	ARG	1	0.914	0.962	108.948	-2.952	-2.952	0.000	0.000	0.000	0.000
510	A	532	ASN	0	0.013	-0.019	113.849	-0.015	-0.015	0.000	0.000	0.000	0.000
511	A	533	TYR	0	0.019	0.014	115.845	-0.004	-0.004	0.000	0.000	0.000	0.000
512	A	534	PHE	0	-0.081	-0.042	112.260	-0.007	-0.007	0.000	0.000	0.000	0.000
513	A	535	LYS	1	0.941	0.967	115.555	-2.797	-2.797	0.000	0.000	0.000	0.000
514	A	536	ILE	0	-0.010	0.037	118.537	-0.018	-0.018	0.000	0.000	0.000	0.000
515	A	537	SER	0	0.039	0.014	121.009	0.009	0.009	0.000	0.000	0.000	0.000
516	A	538	THR	0	0.045	-0.002	123.584	-0.005	-0.005	0.000	0.000	0.000	0.000
517	A	539	TRP	0	-0.022	-0.003	120.211	-0.026	-0.026	0.000	0.000	0.000	0.000
518	A	540	SER	0	0.018	0.015	124.691	-0.007	-0.007	0.000	0.000	0.000	0.000
519	A	541	THR	0	-0.054	-0.036	126.897	-0.010	-0.010	0.000	0.000	0.000	0.000
520	A	542	LEU	0	0.011	0.051	127.104	-0.013	-0.013	0.000	0.000	0.000	0.000
521	A	543	GLU	-1	-0.835	-0.931	130.897	2.437	2.437	0.000	0.000	0.000	0.000
522	A	544	MET	0	-0.033	-0.019	128.876	-0.019	-0.019	0.000	0.000	0.000	0.000
523	A	545	SER	0	0.016	0.012	132.978	-0.003	-0.003	0.000	0.000	0.000	0.000
524	A	546	VAL	0	-0.079	-0.065	132.208	-0.011	-0.011	0.000	0.000	0.000	0.000
525	A	547	ASP	-1	-0.912	-0.949	134.897	2.381	2.381	0.000	0.000	0.000	0.000
526	A	548	GLU	-1	-0.915	-0.958	137.610	2.251	2.251	0.000	0.000	0.000	0.000
527	A	549	ASN	0	-0.077	-0.050	141.478	-0.015	-0.015	0.000	0.000	0.000	0.000
528	A	550	ILE	0	-0.022	0.015	139.167	-0.009	-0.009	0.000	0.000	0.000	0.000
529	A	551	GLY	0	0.026	0.009	138.340	0.008	0.008	0.000	0.000	0.000	0.000
530	A	552	PRO	0	-0.046	-0.014	134.472	0.006	0.006	0.000	0.000	0.000	0.000
531	A	553	SER	0	-0.013	-0.008	133.064	0.014	0.014	0.000	0.000	0.000	0.000
532	A	554	SER	0	-0.009	0.001	128.439	-0.003	-0.003	0.000	0.000	0.000	0.000
533	A	555	VAL	0	0.011	0.002	127.063	0.008	0.008	0.000	0.000	0.000	0.000
534	A	556	PRO	0	-0.064	-0.034	122.464	0.002	0.002	0.000	0.000	0.000	0.000
535	A	557	SER	0	-0.016	-0.060	122.048	-0.018	-0.018	0.000	0.000	0.000	0.000
536	A	558	ALA	0	0.077	0.039	122.795	0.020	0.020	0.000	0.000	0.000	0.000
537	A	559	GLU	-1	-0.923	-0.974	120.025	2.652	2.652	0.000	0.000	0.000	0.000
538	A	560	LEU	0	-0.075	-0.032	116.505	0.033	0.033	0.000	0.000	0.000	0.000
539	A	561	VAL	0	0.031	0.014	118.491	0.024	0.024	0.000	0.000	0.000	0.000
540	A	562	ASN	0	0.012	-0.002	114.884	0.011	0.011	0.000	0.000	0.000	0.000
541	A	563	SER	0	0.000	-0.017	113.808	0.016	0.016	0.000	0.000	0.000	0.000
542	A	564	ILE	0	0.027	0.010	114.268	0.026	0.026	0.000	0.000	0.000	0.000
543	A	565	ASN	0	-0.011	-0.003	115.970	0.005	0.005	0.000	0.000	0.000	0.000
544	A	566	VAL	0	-0.019	-0.004	110.416	0.016	0.016	0.000	0.000	0.000	0.000
545	A	567	LEU	0	0.033	0.024	109.411	0.026	0.026	0.000	0.000	0.000	0.000
546	A	568	ARG	1	0.990	0.996	111.582	-2.734	-2.734	0.000	0.000	0.000	0.000
547	A	569	ARG	1	0.884	0.941	111.251	-2.887	-2.887	0.000	0.000	0.000	0.000
548	A	570	LEU	0	-0.037	-0.039	106.600	0.023	0.023	0.000	0.000	0.000	0.000
549	A	571	ILE	0	0.017	0.015	107.825	0.033	0.033	0.000	0.000	0.000	0.000
550	A	572	ASN	0	-0.026	0.002	109.371	-0.011	-0.011	0.000	0.000	0.000	0.000
551	A	573	LYS	1	0.958	0.977	105.750	-3.051	-3.051	0.000	0.000	0.000	0.000
552	A	574	LEU	0	-0.021	0.001	102.541	0.029	0.029	0.000	0.000	0.000	0.000
553	A	575	ASP	-1	-0.870	-0.942	105.597	3.011	3.011	0.000	0.000	0.000	0.000
554	A	576	SER	0	-0.061	-0.027	107.500	-0.008	-0.008	0.000	0.000	0.000	0.000
555	A	577	MET	0	-0.094	-0.020	102.197	0.033	0.033	0.000	0.000	0.000	0.000
556	A	578	ASP	-1	-0.811	-0.894	101.279	3.215	3.215	0.000	0.000	0.000	0.000
557	A	579	ILE	0	-0.015	-0.018	99.173	0.050	0.050	0.000	0.000	0.000	0.000
558	A	580	PRO	0	0.010	0.016	96.575	-0.030	-0.030	0.000	0.000	0.000	0.000
559	A	581	LEU	0	0.083	0.020	99.711	-0.003	-0.003	0.000	0.000	0.000	0.000
560	A	582	ALA	0	0.030	0.007	98.316	-0.015	-0.015	0.000	0.000	0.000	0.000
561	A	583	ILE	0	0.032	0.014	95.153	-0.010	-0.010	0.000	0.000	0.000	0.000
562	A	584	SER	0	0.023	0.020	99.367	-0.023	-0.023	0.000	0.000	0.000	0.000
563	A	585	LEU	0	0.028	-0.003	102.846	-0.025	-0.025	0.000	0.000	0.000	0.000
564	A	586	LYS	1	0.970	1.000	95.501	-3.397	-3.397	0.000	0.000	0.000	0.000
565	A	587	VAL	0	0.013	0.013	100.041	-0.006	-0.006	0.000	0.000	0.000	0.000
566	A	588	LYS	1	0.871	0.951	101.989	-3.047	-3.047	0.000	0.000	0.000	0.000
567	A	589	ASN	0	0.038	0.017	103.115	-0.054	-0.054	0.000	0.000	0.000	0.000
568	A	590	GLU	-1	-0.921	-0.971	99.418	3.217	3.217	0.000	0.000	0.000	0.000
569	A	591	LEU	0	-0.013	-0.007	102.855	-0.014	-0.014	0.000	0.000	0.000	0.000
570	A	592	LEU	0	0.014	0.023	105.457	-0.026	-0.026	0.000	0.000	0.000	0.000
571	A	593	ASN	0	0.014	0.000	102.910	-0.050	-0.050	0.000	0.000	0.000	0.000
572	A	594	VAL	0	-0.007	0.011	103.124	-0.015	-0.015	0.000	0.000	0.000	0.000
573	A	595	ILE	0	0.019	0.001	105.778	-0.017	-0.017	0.000	0.000	0.000	0.000
574	A	596	VAL	0	-0.013	-0.007	108.825	-0.023	-0.023	0.000	0.000	0.000	0.000
575	A	597	ASN	0	-0.044	-0.043	104.380	-0.020	-0.020	0.000	0.000	0.000	0.000
576	A	598	TYR	0	0.000	0.024	108.104	0.001	0.001	0.000	0.000	0.000	0.000
577	A	599	PHE	0	0.062	0.005	109.847	-0.009	-0.009	0.000	0.000	0.000	0.000
578	A	600	THR	0	-0.023	-0.013	110.285	-0.031	-0.031	0.000	0.000	0.000	0.000
579	A	601	GLU	-1	-0.929	-0.987	107.153	2.968	2.968	0.000	0.000	0.000	0.000
580	A	602	SER	0	-0.069	-0.042	109.789	0.002	0.002	0.000	0.000	0.000	0.000
581	A	603	ILE	0	-0.025	0.022	111.851	-0.014	-0.014	0.000	0.000	0.000	0.000
582	A	604	LEU	0	0.005	0.003	114.973	-0.017	-0.017	0.000	0.000	0.000	0.000
583	A	605	LYS	1	0.923	0.971	108.682	-2.983	-2.983	0.000	0.000	0.000	0.000
584	A	606	LEU	0	-0.052	-0.014	111.603	-0.003	-0.003	0.000	0.000	0.000	0.000
585	A	607	ASN	0	0.002	0.013	115.651	-0.029	-0.029	0.000	0.000	0.000	0.000
586	A	608	LYS	1	0.956	0.996	119.369	-2.604	-2.604	0.000	0.000	0.000	0.000
587	A	609	PHE	0	-0.009	-0.013	119.205	-0.007	-0.007	0.000	0.000	0.000	0.000
588	A	610	ASN	0	-0.024	-0.034	124.352	-0.011	-0.011	0.000	0.000	0.000	0.000
589	A	611	GLN	0	0.017	0.001	127.855	0.011	0.011	0.000	0.000	0.000	0.000
590	A	612	ASN	0	0.006	0.023	128.087	0.004	0.004	0.000	0.000	0.000	0.000
591	A	613	GLY	0	0.048	0.016	126.247	0.012	0.012	0.000	0.000	0.000	0.000
592	A	614	LEU	0	-0.025	-0.028	121.852	0.026	0.026	0.000	0.000	0.000	0.000
593	A	615	ASN	0	0.019	-0.002	123.399	0.039	0.039	0.000	0.000	0.000	0.000
594	A	616	GLN	0	0.006	0.029	124.308	-0.011	-0.011	0.000	0.000	0.000	0.000
595	A	617	PHE	0	0.016	0.014	115.954	0.023	0.023	0.000	0.000	0.000	0.000
596	A	618	LEU	0	-0.006	-0.010	119.439	0.021	0.021	0.000	0.000	0.000	0.000
597	A	619	HIS	0	0.011	0.027	120.840	0.018	0.018	0.000	0.000	0.000	0.000
598	A	620	ASP	-1	-0.670	-0.809	119.558	2.683	2.683	0.000	0.000	0.000	0.000
599	A	621	PHE	0	-0.031	-0.028	112.773	0.023	0.023	0.000	0.000	0.000	0.000
600	A	622	LYS	1	0.898	0.961	116.655	-2.654	-2.654	0.000	0.000	0.000	0.000
601	A	623	SER	0	0.033	0.028	118.275	0.004	0.004	0.000	0.000	0.000	0.000
602	A	624	LEU	0	-0.052	-0.011	113.178	0.009	0.009	0.000	0.000	0.000	0.000
603	A	625	SER	0	-0.025	-0.051	113.190	0.018	0.018	0.000	0.000	0.000	0.000
604	A	626	SER	0	-0.045	-0.027	113.606	0.020	0.020	0.000	0.000	0.000	0.000
605	A	627	ILE	0	-0.013	0.004	112.974	-0.004	-0.004	0.000	0.000	0.000	0.000
606	A	628	LEU	0	-0.054	-0.041	108.675	0.016	0.016	0.000	0.000	0.000	0.000
607	A	629	SER	0	0.005	0.003	110.787	0.008	0.008	0.000	0.000	0.000	0.000
608	A	630	LEU	0	-0.041	-0.013	107.361	0.019	0.019	0.000	0.000	0.000	0.000
609	A	631	PRO	0	0.000	0.013	109.214	-0.024	-0.024	0.000	0.000	0.000	0.000
610	A	632	SER	0	0.079	0.007	112.196	0.004	0.004	0.000	0.000	0.000	0.000
611	A	633	HIS	0	-0.059	-0.035	114.200	-0.003	-0.003	0.000	0.000	0.000	0.000
612	A	634	ALA	0	0.046	0.060	110.115	0.011	0.011	0.000	0.000	0.000	0.000
613	A	635	THR	0	-0.020	-0.020	109.985	-0.002	-0.002	0.000	0.000	0.000	0.000
614	A	636	ASN	0	0.034	0.017	106.670	0.025	0.025	0.000	0.000	0.000	0.000
615	A	637	TYR	0	0.021	-0.003	106.054	-0.016	-0.016	0.000	0.000	0.000	0.000
616	A	638	LYS	1	0.904	0.959	104.963	-3.077	-3.077	0.000	0.000	0.000	0.000
617	A	639	CYS	0	0.026	0.020	108.392	-0.032	-0.032	0.000	0.000	0.000	0.000
618	A	640	MET	0	0.001	0.009	111.525	-0.038	-0.038	0.000	0.000	0.000	0.000
619	A	641	SER	0	0.002	-0.024	110.094	-0.019	-0.019	0.000	0.000	0.000	0.000
620	A	642	LEU	0	-0.009	0.015	112.378	-0.015	-0.015	0.000	0.000	0.000	0.000
621	A	643	HIS	0	0.006	-0.007	114.073	-0.045	-0.045	0.000	0.000	0.000	0.000
622	A	644	GLU	-1	-0.740	-0.883	114.255	2.818	2.818	0.000	0.000	0.000	0.000
623	A	645	LEU	0	-0.028	-0.004	113.262	-0.017	-0.017	0.000	0.000	0.000	0.000
624	A	646	VAL	0	0.002	-0.009	116.593	-0.018	-0.018	0.000	0.000	0.000	0.000
625	A	647	LYS	1	0.911	0.968	119.620	-2.666	-2.666	0.000	0.000	0.000	0.000
626	A	648	ILE	0	0.041	0.011	116.907	-0.022	-0.022	0.000	0.000	0.000	0.000
627	A	649	LEU	0	0.003	0.000	118.349	-0.010	-0.010	0.000	0.000	0.000	0.000
628	A	650	LYS	1	0.911	0.958	121.860	-2.606	-2.606	0.000	0.000	0.000	0.000
629	A	651	LEU	0	0.029	0.032	122.418	-0.021	-0.021	0.000	0.000	0.000	0.000
630	A	652	LYS	1	0.866	0.952	125.825	-2.542	-2.542	0.000	0.000	0.000	0.000
631	A	653	TYR	0	-0.101	-0.105	127.318	-0.020	-0.020	0.000	0.000	0.000	0.000
632	A	654	ASP	-1	-0.821	-0.906	128.539	2.500	2.500	0.000	0.000	0.000	0.000
633	A	655	PRO	0	0.047	0.011	130.539	0.007	0.007	0.000	0.000	0.000	0.000
634	A	656	ASN	0	0.005	-0.011	132.165	-0.008	-0.008	0.000	0.000	0.000	0.000
635	A	657	ASN	0	0.044	0.049	127.155	0.010	0.010	0.000	0.000	0.000	0.000
636	A	658	GLN	0	-0.060	0.002	127.665	0.025	0.025	0.000	0.000	0.000	0.000
637	A	659	GLN	0	-0.027	-0.038	126.720	-0.010	-0.010	0.000	0.000	0.000	0.000
638	A	660	PHE	0	-0.009	-0.030	122.803	0.014	0.014	0.000	0.000	0.000	0.000
639	A	661	LEU	0	-0.020	-0.008	123.143	0.025	0.025	0.000	0.000	0.000	0.000
640	A	662	ASN	0	0.078	0.040	124.486	-0.001	-0.001	0.000	0.000	0.000	0.000
641	A	663	PRO	0	0.027	-0.002	121.946	0.023	0.023	0.000	0.000	0.000	0.000
642	A	664	GLU	-1	-0.943	-0.975	120.670	2.603	2.603	0.000	0.000	0.000	0.000
643	A	665	TYR	0	-0.013	0.038	119.773	0.025	0.025	0.000	0.000	0.000	0.000
644	A	666	ILE	0	0.000	-0.007	116.957	0.024	0.024	0.000	0.000	0.000	0.000
645	A	667	LYS	1	0.933	0.959	115.791	-2.709	-2.709	0.000	0.000	0.000	0.000
646	A	668	THR	0	-0.038	-0.025	115.108	0.017	0.017	0.000	0.000	0.000	0.000
647	A	669	GLY	0	-0.019	-0.007	113.252	0.023	0.023	0.000	0.000	0.000	0.000
648	A	670	ASN	0	0.011	0.013	113.272	0.037	0.037	0.000	0.000	0.000	0.000
649	A	671	PHE	0	-0.011	-0.013	113.891	-0.034	-0.034	0.000	0.000	0.000	0.000
650	A	672	THR	0	0.021	-0.002	116.036	0.022	0.022	0.000	0.000	0.000	0.000
651	A	673	SER	0	0.015	0.008	117.725	-0.005	-0.005	0.000	0.000	0.000	0.000
652	A	674	LEU	0	0.006	0.009	118.652	-0.013	-0.013	0.000	0.000	0.000	0.000
653	A	675	LYS	1	0.938	0.971	111.219	-2.890	-2.890	0.000	0.000	0.000	0.000
654	A	676	GLU	-1	-0.888	-0.943	118.052	2.729	2.729	0.000	0.000	0.000	0.000
655	A	677	ALA	0	0.003	0.025	120.588	-0.014	-0.014	0.000	0.000	0.000	0.000
656	A	678	TYR	0	-0.104	-0.082	121.039	-0.005	-0.005	0.000	0.000	0.000	0.000
657	A	679	SER	0	-0.035	-0.014	119.465	0.007	0.007	0.000	0.000	0.000	0.000
658	A	680	ILE	0	-0.059	-0.024	114.516	0.016	0.016	0.000	0.000	0.000	0.000
659	A	681	LYS	1	0.951	0.977	112.957	-2.787	-2.787	0.000	0.000	0.000	0.000
660	A	682	TYR	0	-0.047	-0.027	109.337	0.041	0.041	0.000	0.000	0.000	0.000
661	A	683	LEU	0	-0.063	-0.031	109.772	0.037	0.037	0.000	0.000	0.000	0.000
662	A	684	LYS	1	0.972	0.972	103.425	-3.106	-3.106	0.000	0.000	0.000	0.000
663	A	685	ASP	-1	-0.774	-0.901	109.357	2.888	2.888	0.000	0.000	0.000	0.000
664	A	686	THR	0	-0.020	-0.012	106.834	-0.014	-0.014	0.000	0.000	0.000	0.000
665	A	687	LYS	1	0.946	0.966	105.771	-3.033	-3.033	0.000	0.000	0.000	0.000
666	A	688	ILE	0	0.000	0.013	111.227	-0.024	-0.024	0.000	0.000	0.000	0.000
667	A	689	GLN	0	0.025	0.018	112.145	-0.037	-0.037	0.000	0.000	0.000	0.000
668	A	690	ASP	-1	-0.902	-0.955	110.903	2.884	2.884	0.000	0.000	0.000	0.000
669	A	691	ALA	0	-0.044	-0.017	114.336	-0.021	-0.021	0.000	0.000	0.000	0.000
670	A	692	LEU	0	0.052	0.025	116.884	-0.021	-0.021	0.000	0.000	0.000	0.000
671	A	693	TYR	0	0.048	0.031	114.451	-0.035	-0.035	0.000	0.000	0.000	0.000
672	A	694	ARG	1	0.826	0.909	116.266	-2.787	-2.787	0.000	0.000	0.000	0.000
673	A	695	ILE	0	-0.022	-0.012	119.066	-0.018	-0.018	0.000	0.000	0.000	0.000
674	A	696	ILE	0	0.025	0.016	121.709	-0.017	-0.017	0.000	0.000	0.000	0.000
675	A	697	TYR	0	-0.089	-0.041	118.071	-0.013	-0.013	0.000	0.000	0.000	0.000
676	A	698	GLY	0	-0.003	-0.007	122.296	-0.003	-0.003	0.000	0.000	0.000	0.000
677	A	699	ASN	0	-0.043	-0.031	118.234	-0.027	-0.027	0.000	0.000	0.000	0.000
678	A	700	ILE	0	-0.025	-0.004	121.806	0.006	0.006	0.000	0.000	0.000	0.000
679	A	701	LEU	0	0.062	0.078	124.543	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)