FMO DATABASE

FMODB ID: K3J83

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	OptHSide
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	-13388447.586612
FMO2-HF: Nuclear repulsion	13114825.959778
FMO2-HF: Total energy	-273621.626834
FMO2-MP2: Total energy	-274429.760075

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.
-42.087	-36.847	0.341	-2.276	-3.305	0.015

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 : -0.924 / q_NPA : -0.973

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	-0.006	-0.016	3.039	-18.470	-14.657	0.227	-1.830	-2.211	0.015
4	A	8	LEU	0	0.003	0.009	2.878	-8.698	-7.560	0.114	-0.415	-0.837	0.000
5	A	9	ASN	0	0.039	0.034	4.252	-9.062	-8.773	0.000	-0.031	-0.257	0.000
6	A	10	ILE	0	-0.012	-0.007	6.763	-4.315	-4.315	0.000	0.000	0.000	0.000
7	A	11	ASN	0	-0.035	-0.016	7.119	-3.911	-3.911	0.000	0.000	0.000	0.000
8	A	12	ASP	-1	-0.791	-0.892	8.575	21.355	21.355	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.838	0.899	8.140	-33.571	-33.571	0.000	0.000	0.000	0.000
10	A	14	ILE	0	-0.047	-0.010	11.256	-1.772	-1.772	0.000	0.000	0.000	0.000
11	A	15	LYS	1	0.867	0.922	10.056	-23.542	-23.542	0.000	0.000	0.000	0.000
12	A	16	GLN	0	-0.054	-0.034	14.627	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	17	VAL	0	0.029	0.022	16.513	-1.148	-1.148	0.000	0.000	0.000	0.000
14	A	18	GLN	0	-0.040	-0.029	16.876	-0.587	-0.587	0.000	0.000	0.000	0.000
15	A	19	ASN	0	0.004	0.014	18.225	-1.257	-1.257	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.835	-0.919	19.208	14.655	14.655	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.923	0.963	20.553	-14.183	-14.183	0.000	0.000	0.000	0.000
18	A	22	ASN	0	-0.020	-0.023	23.385	-0.929	-0.929	0.000	0.000	0.000	0.000
19	A	23	GLU	-1	-0.871	-0.920	24.531	11.302	11.302	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.010	-0.003	26.561	-0.464	-0.464	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.020	0.023	28.038	-0.397	-0.397	0.000	0.000	0.000	0.000
22	A	26	SER	0	-0.017	-0.020	29.621	-0.393	-0.393	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.866	0.920	28.238	-10.978	-10.978	0.000	0.000	0.000	0.000
24	A	28	LEU	0	0.039	0.022	32.376	-0.298	-0.298	0.000	0.000	0.000	0.000
25	A	29	GLN	0	-0.011	-0.002	34.167	-0.393	-0.393	0.000	0.000	0.000	0.000
26	A	30	ASN	0	-0.018	-0.035	34.453	-0.449	-0.449	0.000	0.000	0.000	0.000
27	A	31	LEU	0	0.006	0.031	36.656	-0.231	-0.231	0.000	0.000	0.000	0.000
28	A	32	LYS	1	0.888	0.934	37.340	-8.308	-8.308	0.000	0.000	0.000	0.000
29	A	33	GLN	0	-0.021	-0.013	39.392	-0.352	-0.352	0.000	0.000	0.000	0.000
30	A	34	SER	0	-0.043	-0.024	40.774	-0.215	-0.215	0.000	0.000	0.000	0.000
31	A	35	LEU	0	-0.021	-0.017	41.392	-0.166	-0.166	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.011	0.019	44.587	-0.159	-0.159	0.000	0.000	0.000	0.000
33	A	37	SER	0	0.042	0.019	46.098	-0.203	-0.203	0.000	0.000	0.000	0.000
34	A	38	ASN	0	-0.077	-0.029	46.226	-0.267	-0.267	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.738	-0.889	48.912	6.122	6.122	0.000	0.000	0.000	0.000
36	A	40	THR	0	-0.028	-0.021	50.839	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.891	-0.946	54.122	5.712	5.712	0.000	0.000	0.000	0.000
38	A	42	VAL	0	-0.078	-0.025	52.109	-0.068	-0.068	0.000	0.000	0.000	0.000
39	A	43	ALA	0	0.014	0.010	52.554	-0.063	-0.063	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.053	-0.005	46.285	0.071	0.071	0.000	0.000	0.000	0.000
41	A	45	SER	0	0.007	-0.007	47.801	0.010	0.010	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.846	-0.909	40.490	7.778	7.778	0.000	0.000	0.000	0.000
43	A	47	VAL	0	0.018	-0.016	42.917	0.135	0.135	0.000	0.000	0.000	0.000
44	A	48	ILE	0	0.026	0.031	43.483	0.117	0.117	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.036	0.022	42.838	0.101	0.101	0.000	0.000	0.000	0.000
46	A	50	GLN	0	-0.027	-0.029	37.681	0.234	0.234	0.000	0.000	0.000	0.000
47	A	51	ASP	-1	-0.749	-0.853	39.839	7.451	7.451	0.000	0.000	0.000	0.000
48	A	52	ILE	0	-0.057	-0.030	41.946	0.060	0.060	0.000	0.000	0.000	0.000
49	A	53	ILE	0	-0.083	-0.056	36.538	0.103	0.103	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.971	-0.948	36.085	9.080	9.080	0.000	0.000	0.000	0.000
51	A	55	VAL	0	-0.059	-0.037	38.309	0.137	0.137	0.000	0.000	0.000	0.000
52	A	56	GLY	0	0.064	0.031	40.609	-0.227	-0.227	0.000	0.000	0.000	0.000
53	A	57	ALA	0	-0.051	-0.025	39.868	-0.074	-0.074	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.019	-0.008	41.835	-0.102	-0.102	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.042	0.008	43.471	-0.073	-0.073	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.888	-0.944	45.804	6.729	6.729	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.031	0.025	44.643	-0.055	-0.055	0.000	0.000	0.000	0.000
58	A	62	LEU	0	0.002	-0.007	45.531	-0.111	-0.111	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.832	-0.902	47.819	5.946	5.946	0.000	0.000	0.000	0.000
60	A	64	GLN	0	-0.059	-0.036	47.102	-0.074	-0.074	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.141	-0.060	44.455	-0.068	-0.068	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.776	0.828	49.032	-6.053	-6.053	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.068	-0.026	52.421	-0.129	-0.129	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.813	0.915	46.162	-6.981	-6.981	0.000	0.000	0.000	0.000
65	A	69	TYR	0	-0.094	-0.076	46.104	-0.139	-0.139	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.032	0.019	52.704	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	71	ASP	-1	-0.837	-0.913	54.264	5.827	5.827	0.000	0.000	0.000	0.000
68	A	72	LEU	0	0.030	0.031	50.704	-0.060	-0.060	0.000	0.000	0.000	0.000
69	A	73	GLN	0	-0.034	-0.011	53.545	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.031	-0.018	47.293	0.032	0.032	0.000	0.000	0.000	0.000
71	A	75	LEU	0	0.067	0.029	48.412	0.138	0.138	0.000	0.000	0.000	0.000
72	A	76	ASN	0	-0.014	-0.011	50.196	0.043	0.043	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.718	0.853	49.467	-6.273	-6.273	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.008	0.009	44.842	0.100	0.100	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.743	-0.856	47.797	6.323	6.323	0.000	0.000	0.000	0.000
76	A	80	LYS	1	0.913	0.969	49.762	-5.738	-5.738	0.000	0.000	0.000	0.000
77	A	81	VAL	0	0.001	-0.011	45.937	0.003	0.003	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.056	0.038	45.963	0.096	0.096	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.003	-0.017	46.824	0.096	0.096	0.000	0.000	0.000	0.000
80	A	84	GLN	0	-0.013	-0.010	48.121	-0.115	-0.115	0.000	0.000	0.000	0.000
81	A	85	GLN	0	-0.048	-0.043	41.714	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	86	THR	0	-0.012	-0.012	44.609	0.134	0.134	0.000	0.000	0.000	0.000
83	A	87	GLN	0	0.007	0.008	45.661	0.011	0.011	0.000	0.000	0.000	0.000
84	A	88	MET	0	0.000	0.019	44.740	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	89	GLN	0	-0.045	-0.025	40.396	0.101	0.101	0.000	0.000	0.000	0.000
86	A	90	ALA	0	0.052	0.024	43.821	0.056	0.056	0.000	0.000	0.000	0.000
87	A	91	GLY	0	-0.049	-0.027	46.116	-0.081	-0.081	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.002	-0.010	41.688	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.849	-0.908	41.672	7.776	7.776	0.000	0.000	0.000	0.000
90	A	94	LYS	1	0.866	0.919	44.026	-6.357	-6.357	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.007	0.000	46.587	-0.072	-0.072	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.814	-0.900	41.097	7.711	7.711	0.000	0.000	0.000	0.000
93	A	97	SER	0	-0.112	-0.059	44.571	0.045	0.045	0.000	0.000	0.000	0.000
94	A	98	PHE	0	-0.034	-0.027	46.033	-0.093	-0.093	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.765	-0.851	44.300	7.226	7.226	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.923	0.961	41.899	-7.625	-7.625	0.000	0.000	0.000	0.000
97	A	101	GLN	0	0.065	0.039	46.214	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.032	-0.011	49.688	-0.121	-0.121	0.000	0.000	0.000	0.000
99	A	103	ASP	-1	-0.807	-0.899	45.726	6.929	6.929	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.961	-0.971	48.400	6.558	6.558	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.025	-0.017	49.789	-0.119	-0.119	0.000	0.000	0.000	0.000
102	A	106	ALA	0	-0.055	-0.040	51.199	-0.146	-0.146	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.959	-0.961	50.054	6.411	6.411	0.000	0.000	0.000	0.000
104	A	108	GLN	0	-0.044	-0.011	53.425	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	109	PRO	0	0.006	0.001	56.444	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	110	PRO	0	0.012	-0.026	59.408	-0.039	-0.039	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.880	-0.948	61.845	5.022	5.022	0.000	0.000	0.000	0.000
108	A	112	GLN	0	-0.070	-0.034	59.783	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	113	PHE	0	-0.014	0.019	57.160	0.037	0.037	0.000	0.000	0.000	0.000
110	A	114	THR	0	-0.022	-0.029	63.150	-0.127	-0.127	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.014	-0.021	64.914	0.055	0.055	0.000	0.000	0.000	0.000
112	A	116	ASP	-1	-0.861	-0.928	65.890	4.806	4.806	0.000	0.000	0.000	0.000
113	A	117	ASP	-1	-0.784	-0.875	61.126	5.239	5.239	0.000	0.000	0.000	0.000
114	A	118	VAL	0	-0.004	0.003	60.864	0.098	0.098	0.000	0.000	0.000	0.000
115	A	119	LYS	1	0.927	0.941	61.367	-4.707	-4.707	0.000	0.000	0.000	0.000
116	A	120	ALA	0	-0.054	-0.012	60.384	0.038	0.038	0.000	0.000	0.000	0.000
117	A	121	LEU	0	0.013	0.002	55.458	0.066	0.066	0.000	0.000	0.000	0.000
118	A	122	HIS	0	0.029	0.022	57.551	0.087	0.087	0.000	0.000	0.000	0.000
119	A	123	SER	0	0.012	0.001	59.562	0.004	0.004	0.000	0.000	0.000	0.000
120	A	124	LYS	1	0.869	0.937	51.659	-6.123	-6.123	0.000	0.000	0.000	0.000
121	A	125	LEU	0	0.016	0.022	53.042	0.113	0.113	0.000	0.000	0.000	0.000
122	A	126	THR	0	0.012	-0.004	55.465	0.048	0.048	0.000	0.000	0.000	0.000
123	A	127	SER	0	-0.069	-0.048	56.646	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	128	VAL	0	-0.051	-0.019	50.638	0.060	0.060	0.000	0.000	0.000	0.000
125	A	129	PHE	0	-0.002	-0.015	52.733	0.063	0.063	0.000	0.000	0.000	0.000
126	A	130	ALA	0	-0.002	0.009	54.734	0.010	0.010	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.093	-0.032	50.971	0.013	0.013	0.000	0.000	0.000	0.000
128	A	132	VAL	0	-0.016	-0.006	49.575	0.037	0.037	0.000	0.000	0.000	0.000
129	A	133	PRO	0	-0.003	0.026	51.716	-0.102	-0.102	0.000	0.000	0.000	0.000
130	A	134	GLN	0	0.016	-0.003	53.341	0.196	0.196	0.000	0.000	0.000	0.000
131	A	135	ILE	0	-0.009	0.005	50.302	-0.084	-0.084	0.000	0.000	0.000	0.000
132	A	136	ASN	0	-0.031	-0.012	53.070	0.069	0.069	0.000	0.000	0.000	0.000
133	A	137	ASN	0	-0.026	-0.004	49.043	-0.125	-0.125	0.000	0.000	0.000	0.000
134	A	138	ILE	0	0.025	-0.005	48.600	0.108	0.108	0.000	0.000	0.000	0.000
135	A	139	ASP	-1	-0.916	-0.954	45.358	6.961	6.961	0.000	0.000	0.000	0.000
136	A	140	SER	0	0.022	0.017	44.850	0.172	0.172	0.000	0.000	0.000	0.000
137	A	141	GLN	0	-0.018	0.000	39.545	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	142	TYR	0	0.072	-0.009	43.310	0.083	0.083	0.000	0.000	0.000	0.000
139	A	143	ALA	0	0.045	0.041	44.650	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	144	ALA	0	-0.070	-0.028	41.656	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	145	TYR	0	0.088	0.028	43.537	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	146	ASN	0	0.027	-0.002	45.893	-0.069	-0.069	0.000	0.000	0.000	0.000
143	A	147	LYS	1	0.917	0.963	42.795	-7.520	-7.520	0.000	0.000	0.000	0.000
144	A	148	LEU	0	0.002	0.011	43.494	-0.077	-0.077	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.877	0.929	46.263	-6.142	-6.142	0.000	0.000	0.000	0.000
146	A	150	SER	0	0.003	0.016	49.840	-0.128	-0.128	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.845	0.902	42.889	-7.520	-7.520	0.000	0.000	0.000	0.000
148	A	152	VAL	0	-0.005	-0.006	47.712	-0.051	-0.051	0.000	0.000	0.000	0.000
149	A	153	THR	0	-0.014	-0.018	50.083	-0.127	-0.127	0.000	0.000	0.000	0.000
150	A	154	GLY	0	-0.009	0.000	52.506	-0.115	-0.115	0.000	0.000	0.000	0.000
151	A	155	LYS	1	0.775	0.845	45.795	-7.087	-7.087	0.000	0.000	0.000	0.000
152	A	156	TYR	0	-0.020	-0.028	52.286	-0.066	-0.066	0.000	0.000	0.000	0.000
153	A	157	ASN	0	0.009	-0.019	54.955	-0.172	-0.172	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.888	-0.927	54.446	5.786	5.786	0.000	0.000	0.000	0.000
155	A	159	VAL	0	0.035	0.011	52.009	-0.097	-0.097	0.000	0.000	0.000	0.000
156	A	160	ILE	0	-0.036	0.000	55.400	-0.052	-0.052	0.000	0.000	0.000	0.000
157	A	161	ILE	0	-0.014	-0.005	58.164	-0.106	-0.106	0.000	0.000	0.000	0.000
158	A	162	GLN	0	-0.021	-0.017	58.347	-0.190	-0.190	0.000	0.000	0.000	0.000
159	A	163	ARG	1	0.851	0.940	56.302	-5.870	-5.870	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.002	0.003	60.075	-0.097	-0.097	0.000	0.000	0.000	0.000
161	A	165	ALA	0	0.003	0.016	63.103	-0.105	-0.105	0.000	0.000	0.000	0.000
162	A	166	THR	0	-0.026	-0.023	63.523	-0.104	-0.104	0.000	0.000	0.000	0.000
163	A	167	ASN	0	-0.011	-0.008	64.308	-0.148	-0.148	0.000	0.000	0.000	0.000
164	A	168	TRP	0	0.059	0.014	65.856	-0.143	-0.143	0.000	0.000	0.000	0.000
165	A	169	SER	0	-0.019	-0.004	68.605	-0.095	-0.095	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.007	-0.007	67.563	-0.104	-0.104	0.000	0.000	0.000	0.000
167	A	171	THR	0	-0.002	0.005	69.707	-0.071	-0.071	0.000	0.000	0.000	0.000
168	A	172	PHE	0	-0.048	-0.041	72.319	-0.090	-0.090	0.000	0.000	0.000	0.000
169	A	173	ASP	-1	-0.782	-0.898	73.559	4.411	4.411	0.000	0.000	0.000	0.000
170	A	174	GLN	0	0.002	0.014	73.302	-0.037	-0.037	0.000	0.000	0.000	0.000
171	A	175	LYS	1	0.947	0.971	75.841	-4.356	-4.356	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.021	-0.002	77.631	-0.076	-0.076	0.000	0.000	0.000	0.000
173	A	177	LEU	0	0.024	0.030	77.868	-0.061	-0.061	0.000	0.000	0.000	0.000
174	A	178	GLU	-1	-0.950	-0.963	79.722	4.041	4.041	0.000	0.000	0.000	0.000
175	A	179	ALA	0	-0.085	-0.049	82.969	-0.063	-0.063	0.000	0.000	0.000	0.000
176	A	180	GLN	0	-0.003	-0.007	84.630	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	181	TRP	0	0.010	0.003	81.986	-0.083	-0.083	0.000	0.000	0.000	0.000
178	A	182	ASP	-1	-0.805	-0.850	84.918	3.832	3.832	0.000	0.000	0.000	0.000
179	A	183	THR	0	0.022	-0.007	87.339	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	184	GLN	0	-0.011	-0.027	90.425	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	185	LYS	1	0.898	0.973	89.915	-3.650	-3.650	0.000	0.000	0.000	0.000
182	A	186	PHE	0	0.030	0.028	86.977	0.016	0.016	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.048	0.032	90.286	-0.041	-0.041	0.000	0.000	0.000	0.000
184	A	188	SER	0	-0.003	-0.016	91.031	0.011	0.011	0.000	0.000	0.000	0.000
185	A	189	THR	0	0.005	-0.006	92.072	0.005	0.005	0.000	0.000	0.000	0.000
186	A	190	SER	0	-0.005	0.007	89.699	0.004	0.004	0.000	0.000	0.000	0.000
187	A	191	VAL	0	0.008	0.015	90.117	0.006	0.006	0.000	0.000	0.000	0.000
188	A	192	GLY	0	-0.007	-0.017	87.623	0.033	0.033	0.000	0.000	0.000	0.000
189	A	193	LEU	0	0.002	-0.008	84.733	0.052	0.052	0.000	0.000	0.000	0.000
190	A	194	VAL	0	0.023	0.001	84.380	0.048	0.048	0.000	0.000	0.000	0.000
191	A	195	LYN	0	0.021	0.053	84.177	0.046	0.046	0.000	0.000	0.000	0.000
192	A	196	CYS	0	0.053	0.032	80.078	0.069	0.069	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.023	-0.014	79.740	0.067	0.067	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.929	0.948	79.510	-3.870	-3.870	0.000	0.000	0.000	0.000
195	A	199	GLU	-1	-0.898	-0.934	78.158	4.116	4.116	0.000	0.000	0.000	0.000
196	A	200	ASN	0	-0.069	-0.042	75.548	0.124	0.124	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.005	0.001	74.691	0.055	0.055	0.000	0.000	0.000	0.000
198	A	202	THR	0	0.028	-0.006	74.872	0.052	0.052	0.000	0.000	0.000	0.000
199	A	203	LYS	1	0.874	0.955	69.471	-4.604	-4.604	0.000	0.000	0.000	0.000
200	A	204	LEU	0	0.004	0.012	69.042	0.069	0.069	0.000	0.000	0.000	0.000
201	A	205	TYR	0	-0.015	0.001	70.134	0.081	0.081	0.000	0.000	0.000	0.000
202	A	206	GLN	0	-0.018	-0.033	70.490	0.080	0.080	0.000	0.000	0.000	0.000
203	A	207	LEU	0	0.005	0.011	64.057	0.054	0.054	0.000	0.000	0.000	0.000
204	A	208	SER	0	-0.041	-0.035	65.855	0.077	0.077	0.000	0.000	0.000	0.000
205	A	209	LEU	0	-0.034	-0.014	66.234	0.059	0.059	0.000	0.000	0.000	0.000
206	A	210	LEU	0	-0.062	-0.002	63.240	0.029	0.029	0.000	0.000	0.000	0.000
207	A	211	TYR	0	0.061	0.042	60.344	0.152	0.152	0.000	0.000	0.000	0.000
208	A	212	LEU	0	-0.060	-0.028	58.002	-0.048	-0.048	0.000	0.000	0.000	0.000
209	A	213	PRO	0	0.040	0.020	58.907	0.087	0.087	0.000	0.000	0.000	0.000
210	A	214	LEU	0	-0.008	-0.009	54.469	0.064	0.064	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.785	-0.876	54.301	5.879	5.879	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-1.008	-0.996	54.348	6.005	6.005	0.000	0.000	0.000	0.000
213	A	235	GLU	-1	-0.966	-0.999	64.332	5.067	5.067	0.000	0.000	0.000	0.000
214	A	236	PRO	0	0.018	0.026	65.530	0.038	0.038	0.000	0.000	0.000	0.000
215	A	237	VAL	0	-0.006	-0.005	65.787	-0.090	-0.090	0.000	0.000	0.000	0.000
216	A	238	LEU	0	-0.010	-0.013	67.993	0.009	0.009	0.000	0.000	0.000	0.000
217	A	239	TRP	0	0.111	0.036	64.384	-0.106	-0.106	0.000	0.000	0.000	0.000
218	A	240	ASN	0	0.012	0.005	70.467	0.005	0.005	0.000	0.000	0.000	0.000
219	A	241	PHE	0	0.013	-0.017	73.763	-0.079	-0.079	0.000	0.000	0.000	0.000
220	A	242	LYS	1	0.849	0.938	70.092	-4.651	-4.651	0.000	0.000	0.000	0.000
221	A	243	SER	0	-0.011	-0.009	73.491	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	244	LEU	0	-0.028	-0.004	75.189	-0.049	-0.049	0.000	0.000	0.000	0.000
223	A	245	ALA	0	0.014	0.014	76.780	-0.065	-0.065	0.000	0.000	0.000	0.000
224	A	246	ASN	0	0.009	-0.010	74.282	-0.037	-0.037	0.000	0.000	0.000	0.000
225	A	247	ASN	0	-0.018	-0.018	77.361	0.042	0.042	0.000	0.000	0.000	0.000
226	A	248	PHE	0	0.010	0.007	80.304	-0.026	-0.026	0.000	0.000	0.000	0.000
227	A	249	ASN	0	0.029	-0.004	74.986	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	250	VAL	0	-0.029	-0.001	77.515	0.000	0.000	0.000	0.000	0.000	0.000
229	A	251	ARG	1	0.845	0.909	79.361	-3.821	-3.821	0.000	0.000	0.000	0.000
230	A	252	PHE	0	-0.015	-0.007	78.846	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	253	THR	0	-0.019	-0.025	76.043	0.004	0.004	0.000	0.000	0.000	0.000
232	A	254	TYR	0	-0.054	-0.015	79.268	0.000	0.000	0.000	0.000	0.000	0.000
233	A	255	HIS	0	-0.004	-0.006	81.519	-0.056	-0.056	0.000	0.000	0.000	0.000
234	A	256	PHE	0	-0.061	-0.025	81.823	-0.045	-0.045	0.000	0.000	0.000	0.000
235	A	257	HIS	0	0.054	0.027	77.622	0.066	0.066	0.000	0.000	0.000	0.000
236	A	258	ALA	0	-0.034	-0.028	79.424	0.045	0.045	0.000	0.000	0.000	0.000
237	A	259	THR	0	0.047	0.029	77.535	0.006	0.006	0.000	0.000	0.000	0.000
238	A	260	SER	0	0.038	0.011	78.745	-0.052	-0.052	0.000	0.000	0.000	0.000
239	A	261	SER	0	0.010	0.010	80.476	0.033	0.033	0.000	0.000	0.000	0.000
240	A	262	SER	0	0.106	0.047	83.247	0.003	0.003	0.000	0.000	0.000	0.000
241	A	263	SER	0	-0.016	-0.005	84.633	0.003	0.003	0.000	0.000	0.000	0.000
242	A	264	LYS	1	0.879	0.937	83.243	-3.948	-3.948	0.000	0.000	0.000	0.000
243	A	265	ILE	0	0.027	0.024	80.812	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	266	GLU	-1	-0.885	-0.944	84.492	3.675	3.675	0.000	0.000	0.000	0.000
245	A	267	THR	0	-0.034	-0.028	87.252	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	268	TYR	0	-0.026	0.010	81.279	0.007	0.007	0.000	0.000	0.000	0.000
247	A	269	PHE	0	0.104	0.033	82.567	0.000	0.000	0.000	0.000	0.000	0.000
248	A	270	GLN	0	-0.056	0.000	86.736	-0.026	-0.026	0.000	0.000	0.000	0.000
249	A	271	PHE	0	-0.002	-0.008	84.367	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	272	LEU	0	0.006	0.011	83.264	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	273	ASN	0	0.020	0.001	86.618	0.016	0.016	0.000	0.000	0.000	0.000
252	A	274	ASP	-1	-0.854	-0.913	89.763	3.510	3.510	0.000	0.000	0.000	0.000
253	A	275	TYR	0	-0.071	-0.048	83.822	0.000	0.000	0.000	0.000	0.000	0.000
254	A	276	LEU	0	0.035	0.006	84.301	0.001	0.001	0.000	0.000	0.000	0.000
255	A	277	ALA	0	-0.017	-0.010	88.291	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	278	GLU	-1	-0.901	-0.920	91.083	3.526	3.526	0.000	0.000	0.000	0.000
257	A	279	ASN	0	-0.086	-0.083	87.286	0.002	0.002	0.000	0.000	0.000	0.000
258	A	280	LEU	0	-0.036	-0.007	85.821	0.028	0.028	0.000	0.000	0.000	0.000
259	A	281	TYR	0	0.043	-0.006	87.252	0.018	0.018	0.000	0.000	0.000	0.000
260	A	282	LYS	1	0.827	0.934	88.992	-3.645	-3.645	0.000	0.000	0.000	0.000
261	A	283	CYS	0	-0.001	0.008	82.868	0.023	0.023	0.000	0.000	0.000	0.000
262	A	284	ILE	0	0.008	0.010	85.298	0.019	0.019	0.000	0.000	0.000	0.000
263	A	285	ASN	0	-0.054	-0.037	86.381	0.024	0.024	0.000	0.000	0.000	0.000
264	A	286	ILE	0	-0.057	-0.018	84.417	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	287	PHE	0	0.023	-0.022	80.865	0.023	0.023	0.000	0.000	0.000	0.000
266	A	288	HIS	0	-0.045	0.001	81.831	0.020	0.020	0.000	0.000	0.000	0.000
267	A	289	ASP	-1	-0.769	-0.872	80.098	4.041	4.041	0.000	0.000	0.000	0.000
268	A	290	ASP	-1	-0.804	-0.921	80.466	3.927	3.927	0.000	0.000	0.000	0.000
269	A	291	CYS	0	-0.074	-0.023	80.682	0.022	0.022	0.000	0.000	0.000	0.000
270	A	292	ASN	0	-0.051	-0.038	76.548	0.101	0.101	0.000	0.000	0.000	0.000
271	A	293	GLY	0	0.040	0.018	76.106	0.069	0.069	0.000	0.000	0.000	0.000
272	A	294	LEU	0	-0.061	-0.013	76.633	0.004	0.004	0.000	0.000	0.000	0.000
273	A	295	THR	0	0.015	-0.009	79.459	-0.048	-0.048	0.000	0.000	0.000	0.000
274	A	296	LYS	1	0.900	0.949	82.256	-3.710	-3.710	0.000	0.000	0.000	0.000
275	A	297	PRO	0	0.008	-0.001	83.318	0.009	0.009	0.000	0.000	0.000	0.000
276	A	298	VAL	0	0.050	0.043	77.645	0.011	0.011	0.000	0.000	0.000	0.000
277	A	299	ILE	0	-0.010	0.021	80.514	0.020	0.020	0.000	0.000	0.000	0.000
278	A	300	HIS	0	-0.009	-0.018	81.646	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	301	GLU	-1	-0.799	-0.908	79.848	4.002	4.002	0.000	0.000	0.000	0.000
280	A	302	GLN	0	0.005	-0.029	75.414	0.050	0.050	0.000	0.000	0.000	0.000
281	A	303	PHE	0	0.007	0.003	78.226	0.033	0.033	0.000	0.000	0.000	0.000
282	A	304	ILE	0	0.054	0.022	80.068	0.014	0.014	0.000	0.000	0.000	0.000
283	A	305	ASN	0	0.025	0.027	74.019	0.015	0.015	0.000	0.000	0.000	0.000
284	A	306	TYR	0	0.000	-0.009	71.360	0.066	0.066	0.000	0.000	0.000	0.000
285	A	307	VAL	0	-0.027	-0.013	76.507	0.024	0.024	0.000	0.000	0.000	0.000
286	A	308	LEU	0	0.008	0.003	78.325	-0.019	-0.019	0.000	0.000	0.000	0.000
287	A	309	GLN	0	-0.022	-0.001	71.504	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	310	PRO	0	0.031	0.016	75.031	0.024	0.024	0.000	0.000	0.000	0.000
289	A	311	ILE	0	-0.029	-0.014	76.318	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	312	ARG	1	0.775	0.871	73.997	-4.351	-4.351	0.000	0.000	0.000	0.000
291	A	313	ASP	-1	-0.813	-0.902	71.359	4.627	4.627	0.000	0.000	0.000	0.000
292	A	314	LYS	1	0.831	0.946	73.666	-4.185	-4.185	0.000	0.000	0.000	0.000
293	A	315	VAL	0	0.002	-0.002	76.193	0.004	0.004	0.000	0.000	0.000	0.000
294	A	316	ARG	1	0.957	0.984	67.012	-4.779	-4.779	0.000	0.000	0.000	0.000
295	A	317	SER	0	-0.046	-0.036	71.710	0.056	0.056	0.000	0.000	0.000	0.000
296	A	318	THR	0	-0.091	-0.080	72.778	0.029	0.029	0.000	0.000	0.000	0.000
297	A	319	LEU	0	-0.028	-0.002	73.335	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	320	PHE	0	0.033	0.011	68.768	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	321	GLN	0	-0.117	-0.024	71.350	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	322	ASN	0	0.023	0.010	72.595	-0.082	-0.082	0.000	0.000	0.000	0.000
301	A	323	ASP	-1	-0.799	-0.899	74.614	4.228	4.228	0.000	0.000	0.000	0.000
302	A	324	LEU	0	0.007	-0.003	72.544	0.020	0.020	0.000	0.000	0.000	0.000
303	A	325	LYS	1	0.849	0.905	76.369	-4.141	-4.141	0.000	0.000	0.000	0.000
304	A	326	THR	0	0.004	-0.002	78.850	-0.064	-0.064	0.000	0.000	0.000	0.000
305	A	327	LEU	0	0.005	0.031	73.540	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	328	ILE	0	0.008	0.011	77.609	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	329	VAL	0	-0.023	-0.010	79.946	-0.035	-0.035	0.000	0.000	0.000	0.000
308	A	330	LEU	0	-0.002	-0.032	78.288	-0.027	-0.027	0.000	0.000	0.000	0.000
309	A	331	ILE	0	0.034	0.034	75.356	0.007	0.007	0.000	0.000	0.000	0.000
310	A	332	SER	0	-0.032	-0.002	79.643	-0.032	-0.032	0.000	0.000	0.000	0.000
311	A	333	GLN	0	0.035	0.008	83.136	0.000	0.000	0.000	0.000	0.000	0.000
312	A	334	ILE	0	-0.004	0.029	77.376	-0.027	-0.027	0.000	0.000	0.000	0.000
313	A	335	LEU	0	0.012	0.005	79.461	-0.015	-0.015	0.000	0.000	0.000	0.000
314	A	336	ALA	0	-0.028	-0.020	82.613	-0.029	-0.029	0.000	0.000	0.000	0.000
315	A	337	THR	0	-0.044	-0.067	84.262	-0.040	-0.040	0.000	0.000	0.000	0.000
316	A	338	ASP	-1	-0.738	-0.855	80.247	4.083	4.083	0.000	0.000	0.000	0.000
317	A	339	LYS	1	0.781	0.882	83.744	-3.747	-3.747	0.000	0.000	0.000	0.000
318	A	340	ASN	0	-0.016	-0.012	86.298	-0.059	-0.059	0.000	0.000	0.000	0.000
319	A	341	LEU	0	0.009	0.015	82.991	-0.038	-0.038	0.000	0.000	0.000	0.000
320	A	342	LEU	0	-0.013	0.002	84.274	-0.019	-0.019	0.000	0.000	0.000	0.000
321	A	343	ASN	0	-0.015	-0.012	86.490	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	344	SER	0	-0.065	-0.030	89.304	-0.047	-0.047	0.000	0.000	0.000	0.000
323	A	345	PHE	0	-0.048	-0.034	87.308	-0.034	-0.034	0.000	0.000	0.000	0.000
324	A	346	HIS	0	-0.046	-0.017	87.977	0.034	0.034	0.000	0.000	0.000	0.000
325	A	347	TYR	0	-0.084	-0.051	78.395	0.025	0.025	0.000	0.000	0.000	0.000
326	A	348	HIS	0	0.017	-0.011	81.784	0.003	0.003	0.000	0.000	0.000	0.000
327	A	349	GLY	0	-0.026	0.001	78.294	0.047	0.047	0.000	0.000	0.000	0.000
328	A	350	LEU	0	-0.012	0.012	72.470	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	351	GLY	0	0.076	0.059	77.011	-0.029	-0.029	0.000	0.000	0.000	0.000
330	A	352	LEU	0	-0.024	-0.053	77.192	0.064	0.064	0.000	0.000	0.000	0.000
331	A	353	VAL	0	0.007	0.003	75.872	0.064	0.064	0.000	0.000	0.000	0.000
332	A	354	SER	0	0.002	0.003	72.073	0.027	0.027	0.000	0.000	0.000	0.000
333	A	355	LEU	0	-0.062	-0.018	71.603	0.073	0.073	0.000	0.000	0.000	0.000
334	A	356	ILE	0	-0.067	-0.036	71.635	0.060	0.060	0.000	0.000	0.000	0.000
335	A	357	SER	0	-0.003	-0.029	66.250	0.020	0.020	0.000	0.000	0.000	0.000
336	A	358	ASP	-1	-0.824	-0.883	65.695	4.834	4.834	0.000	0.000	0.000	0.000
337	A	359	GLU	-1	-0.816	-0.893	63.656	5.051	5.051	0.000	0.000	0.000	0.000
338	A	360	VAL	0	-0.081	-0.054	66.735	-0.038	-0.038	0.000	0.000	0.000	0.000
339	A	361	TRP	0	0.047	0.020	70.178	-0.103	-0.103	0.000	0.000	0.000	0.000
340	A	362	GLU	-1	-0.779	-0.877	66.224	4.802	4.802	0.000	0.000	0.000	0.000
341	A	363	LYS	1	0.892	0.965	69.439	-4.659	-4.659	0.000	0.000	0.000	0.000
342	A	364	TRP	0	-0.022	-0.012	70.800	-0.027	-0.027	0.000	0.000	0.000	0.000
343	A	365	ILE	0	0.090	0.045	72.702	-0.045	-0.045	0.000	0.000	0.000	0.000
344	A	366	ASN	0	-0.023	0.012	70.653	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	367	TYR	0	-0.017	-0.040	72.935	-0.047	-0.047	0.000	0.000	0.000	0.000
346	A	368	GLU	-1	-0.859	-0.935	75.625	4.007	4.007	0.000	0.000	0.000	0.000
347	A	369	VAL	0	-0.010	-0.011	74.528	-0.062	-0.062	0.000	0.000	0.000	0.000
348	A	370	GLU	-1	-0.864	-0.931	74.198	4.310	4.310	0.000	0.000	0.000	0.000
349	A	371	MET	0	-0.057	-0.025	77.382	-0.084	-0.084	0.000	0.000	0.000	0.000
350	A	372	ALA	0	0.031	0.029	80.365	-0.067	-0.067	0.000	0.000	0.000	0.000
351	A	373	ASN	0	-0.010	-0.023	77.713	-0.020	-0.020	0.000	0.000	0.000	0.000
352	A	374	ARG	1	0.872	0.936	76.776	-4.221	-4.221	0.000	0.000	0.000	0.000
353	A	375	GLN	0	-0.018	-0.022	82.585	-0.039	-0.039	0.000	0.000	0.000	0.000
354	A	376	PHE	0	0.017	0.002	83.707	-0.060	-0.060	0.000	0.000	0.000	0.000
355	A	377	ILE	0	0.051	0.039	81.247	-0.052	-0.052	0.000	0.000	0.000	0.000
356	A	378	ASN	0	-0.014	-0.002	85.758	-0.067	-0.067	0.000	0.000	0.000	0.000
357	A	379	ILE	0	-0.073	-0.028	88.623	-0.060	-0.060	0.000	0.000	0.000	0.000
358	A	380	THR	0	-0.095	-0.071	87.522	-0.022	-0.022	0.000	0.000	0.000	0.000
359	A	381	LYS	1	0.878	0.957	87.566	-3.645	-3.645	0.000	0.000	0.000	0.000
360	A	382	ASN	0	-0.025	-0.016	88.946	0.034	0.034	0.000	0.000	0.000	0.000
361	A	383	PRO	0	-0.017	0.003	92.273	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	384	GLU	-1	-0.865	-0.954	94.807	3.371	3.371	0.000	0.000	0.000	0.000
363	A	385	ASP	-1	-0.847	-0.907	92.288	3.481	3.481	0.000	0.000	0.000	0.000
364	A	386	PHE	0	0.029	0.020	93.531	-0.010	-0.010	0.000	0.000	0.000	0.000
365	A	387	PRO	0	-0.023	-0.008	95.447	0.001	0.001	0.000	0.000	0.000	0.000
366	A	388	LYS	1	0.934	0.963	97.662	-3.232	-3.232	0.000	0.000	0.000	0.000
367	A	389	SER	0	0.051	0.026	92.437	0.018	0.018	0.000	0.000	0.000	0.000
368	A	390	SER	0	0.050	0.037	93.204	0.014	0.014	0.000	0.000	0.000	0.000
369	A	391	GLN	0	-0.021	-0.014	94.243	0.017	0.017	0.000	0.000	0.000	0.000
370	A	392	ASN	0	0.025	-0.009	93.487	-0.010	-0.010	0.000	0.000	0.000	0.000
371	A	393	PHE	0	0.079	0.058	85.961	0.013	0.013	0.000	0.000	0.000	0.000
372	A	394	VAL	0	0.026	0.018	90.193	0.032	0.032	0.000	0.000	0.000	0.000
373	A	395	LYS	1	0.830	0.914	91.988	-3.343	-3.343	0.000	0.000	0.000	0.000
374	A	396	LEU	0	-0.035	0.001	86.157	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	397	ILE	0	0.035	0.005	86.191	0.025	0.025	0.000	0.000	0.000	0.000
376	A	398	ASN	0	-0.037	-0.026	88.211	0.035	0.035	0.000	0.000	0.000	0.000
377	A	399	LYS	1	0.975	0.986	89.570	-3.504	-3.504	0.000	0.000	0.000	0.000
378	A	400	ILE	0	0.014	0.010	83.424	0.013	0.013	0.000	0.000	0.000	0.000
379	A	401	TYR	0	-0.076	-0.048	85.279	0.057	0.057	0.000	0.000	0.000	0.000
380	A	402	ASP	-1	-0.876	-0.948	86.855	3.591	3.591	0.000	0.000	0.000	0.000
381	A	403	TYR	0	-0.087	-0.039	81.305	0.014	0.014	0.000	0.000	0.000	0.000
382	A	404	LEU	0	-0.039	-0.032	80.411	0.032	0.032	0.000	0.000	0.000	0.000
383	A	405	GLU	-1	-0.891	-0.911	83.684	3.668	3.668	0.000	0.000	0.000	0.000
384	A	406	PRO	0	0.051	0.018	84.312	0.014	0.014	0.000	0.000	0.000	0.000
385	A	407	PHE	0	0.050	0.020	76.114	0.037	0.037	0.000	0.000	0.000	0.000
386	A	408	TYR	0	-0.001	-0.013	80.243	-0.030	-0.030	0.000	0.000	0.000	0.000
387	A	409	ASP	-1	-0.851	-0.903	81.855	3.792	3.792	0.000	0.000	0.000	0.000
388	A	410	LEU	0	-0.035	-0.016	77.846	0.012	0.012	0.000	0.000	0.000	0.000
389	A	411	ASP	-1	-0.897	-0.947	79.836	4.098	4.098	0.000	0.000	0.000	0.000
390	A	412	PHE	0	-0.013	-0.002	72.643	0.036	0.036	0.000	0.000	0.000	0.000
391	A	413	ASP	-1	-0.883	-0.965	71.979	4.553	4.553	0.000	0.000	0.000	0.000
392	A	414	LEU	0	0.067	0.046	68.520	0.038	0.038	0.000	0.000	0.000	0.000
393	A	415	LEU	0	-0.023	-0.007	70.670	0.042	0.042	0.000	0.000	0.000	0.000
394	A	416	VAL	0	0.007	0.005	72.599	-0.078	-0.078	0.000	0.000	0.000	0.000
395	A	417	ARG	1	0.839	0.904	65.946	-4.927	-4.927	0.000	0.000	0.000	0.000
396	A	418	TYR	0	0.001	-0.044	67.695	-0.032	-0.032	0.000	0.000	0.000	0.000
397	A	419	LYS	1	0.834	0.927	73.205	-4.199	-4.199	0.000	0.000	0.000	0.000
398	A	420	LEU	0	0.016	0.012	72.458	-0.055	-0.055	0.000	0.000	0.000	0.000
399	A	421	MET	0	-0.059	-0.022	69.100	-0.017	-0.017	0.000	0.000	0.000	0.000
400	A	422	THR	0	0.044	0.019	73.759	-0.023	-0.023	0.000	0.000	0.000	0.000
401	A	423	CYS	0	-0.067	-0.021	77.262	-0.069	-0.069	0.000	0.000	0.000	0.000
402	A	424	SER	0	0.010	-0.013	74.224	-0.058	-0.058	0.000	0.000	0.000	0.000
403	A	425	LEU	0	-0.020	-0.005	71.336	-0.011	-0.011	0.000	0.000	0.000	0.000
404	A	426	ILE	0	0.036	0.031	75.766	-0.020	-0.020	0.000	0.000	0.000	0.000
405	A	427	PHE	0	0.022	0.020	79.366	-0.052	-0.052	0.000	0.000	0.000	0.000
406	A	428	MET	0	-0.009	0.017	78.604	-0.054	-0.054	0.000	0.000	0.000	0.000
407	A	429	ASN	0	0.062	0.043	77.208	-0.032	-0.032	0.000	0.000	0.000	0.000
408	A	430	LEU	0	0.042	0.026	79.207	-0.046	-0.046	0.000	0.000	0.000	0.000
409	A	431	THR	0	-0.033	-0.043	82.501	-0.066	-0.066	0.000	0.000	0.000	0.000
410	A	432	SER	0	-0.016	-0.003	80.321	-0.039	-0.039	0.000	0.000	0.000	0.000
411	A	433	SER	0	0.025	0.018	80.916	0.005	0.005	0.000	0.000	0.000	0.000
412	A	434	TYR	0	-0.009	-0.018	82.423	-0.057	-0.057	0.000	0.000	0.000	0.000
413	A	435	LEU	0	-0.060	-0.026	84.434	-0.045	-0.045	0.000	0.000	0.000	0.000
414	A	436	ASP	-1	-0.902	-0.948	82.244	3.929	3.929	0.000	0.000	0.000	0.000
415	A	437	TYR	0	0.032	0.007	84.434	-0.056	-0.056	0.000	0.000	0.000	0.000
416	A	438	ILE	0	-0.067	-0.041	86.790	-0.052	-0.052	0.000	0.000	0.000	0.000
417	A	439	LEU	0	-0.036	-0.032	85.567	-0.056	-0.056	0.000	0.000	0.000	0.000
418	A	440	THR	0	-0.030	0.013	84.652	-0.013	-0.013	0.000	0.000	0.000	0.000
419	A	441	VAL	0	0.008	0.010	87.524	0.000	0.000	0.000	0.000	0.000	0.000
420	A	442	ASP	-1	-0.791	-0.897	90.406	3.393	3.393	0.000	0.000	0.000	0.000
421	A	443	SER	0	-0.041	-0.024	93.655	-0.005	-0.005	0.000	0.000	0.000	0.000
422	A	444	LEU	0	-0.077	-0.030	96.207	-0.041	-0.041	0.000	0.000	0.000	0.000
423	A	445	ASN	0	0.010	0.006	97.485	0.040	0.040	0.000	0.000	0.000	0.000
424	A	446	GLU	-1	-0.898	-0.945	96.419	3.337	3.337	0.000	0.000	0.000	0.000
425	A	447	THR	0	-0.022	0.000	98.129	0.003	0.003	0.000	0.000	0.000	0.000
426	A	448	ARG	1	0.812	0.882	95.718	-3.372	-3.372	0.000	0.000	0.000	0.000
427	A	449	THR	0	0.007	-0.005	102.459	-0.006	-0.006	0.000	0.000	0.000	0.000
428	A	450	LYS	1	0.888	0.906	102.346	-3.062	-3.062	0.000	0.000	0.000	0.000
429	A	451	GLU	-1	-0.784	-0.866	102.897	2.995	2.995	0.000	0.000	0.000	0.000
430	A	452	GLN	0	0.043	0.017	102.738	0.011	0.011	0.000	0.000	0.000	0.000
431	A	453	GLU	-1	-0.771	-0.866	97.600	3.362	3.362	0.000	0.000	0.000	0.000
432	A	454	LEU	0	-0.054	-0.010	99.361	0.032	0.032	0.000	0.000	0.000	0.000
433	A	455	TYR	0	-0.033	-0.067	100.911	0.014	0.014	0.000	0.000	0.000	0.000
434	A	456	GLN	0	0.042	0.048	96.397	0.016	0.016	0.000	0.000	0.000	0.000
435	A	457	THR	0	-0.025	-0.020	95.757	0.039	0.039	0.000	0.000	0.000	0.000
436	A	458	MET	0	-0.027	-0.022	97.359	0.012	0.012	0.000	0.000	0.000	0.000
437	A	459	ALA	0	0.002	0.007	99.028	0.004	0.004	0.000	0.000	0.000	0.000
438	A	460	LYS	1	0.818	0.916	91.441	-3.522	-3.522	0.000	0.000	0.000	0.000
439	A	461	LEU	0	0.043	0.023	94.781	0.026	0.026	0.000	0.000	0.000	0.000
440	A	462	GLN	0	-0.040	-0.020	96.191	0.024	0.024	0.000	0.000	0.000	0.000
441	A	463	HIS	1	0.810	0.899	94.292	-3.366	-3.366	0.000	0.000	0.000	0.000
442	A	464	VAL	0	0.056	0.017	90.456	0.015	0.015	0.000	0.000	0.000	0.000
443	A	465	ASN	0	0.015	-0.029	92.626	0.047	0.047	0.000	0.000	0.000	0.000
444	A	466	PHE	0	-0.065	-0.014	95.026	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	467	VAL	0	0.022	-0.006	89.305	0.002	0.002	0.000	0.000	0.000	0.000
446	A	468	TYR	0	-0.051	-0.050	89.749	0.009	0.009	0.000	0.000	0.000	0.000
447	A	469	ARG	1	0.846	0.906	91.355	-3.281	-3.281	0.000	0.000	0.000	0.000
448	A	470	LYS	1	0.915	0.974	90.725	-3.551	-3.551	0.000	0.000	0.000	0.000
449	A	471	ILE	0	0.027	0.033	86.362	0.014	0.014	0.000	0.000	0.000	0.000
450	A	472	LYS	1	0.931	0.954	88.980	-3.591	-3.591	0.000	0.000	0.000	0.000
451	A	473	SER	0	-0.081	-0.009	90.568	0.006	0.006	0.000	0.000	0.000	0.000
452	A	474	LEU	0	0.006	0.015	86.249	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	475	SER	0	-0.070	-0.037	86.522	0.035	0.035	0.000	0.000	0.000	0.000
454	A	476	SER	0	-0.066	-0.053	87.545	0.002	0.002	0.000	0.000	0.000	0.000
455	A	477	ASN	0	0.001	0.005	87.653	-0.019	-0.019	0.000	0.000	0.000	0.000
456	A	478	PHE	0	0.067	0.023	85.926	0.032	0.032	0.000	0.000	0.000	0.000
457	A	479	ILE	0	0.061	0.035	82.806	0.048	0.048	0.000	0.000	0.000	0.000
458	A	480	PHE	0	0.003	-0.026	81.985	0.066	0.066	0.000	0.000	0.000	0.000
459	A	481	ILE	0	-0.026	0.014	82.629	0.036	0.036	0.000	0.000	0.000	0.000
460	A	482	GLN	0	0.060	0.026	81.170	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	483	LEU	0	-0.019	-0.009	77.358	0.062	0.062	0.000	0.000	0.000	0.000
462	A	484	THR	0	-0.021	-0.026	77.682	0.068	0.068	0.000	0.000	0.000	0.000
463	A	485	ASP	-1	-0.873	-0.924	78.137	4.022	4.022	0.000	0.000	0.000	0.000
464	A	486	ILE	0	-0.001	-0.004	74.162	0.055	0.055	0.000	0.000	0.000	0.000
465	A	487	VAL	0	-0.013	0.010	73.480	0.064	0.064	0.000	0.000	0.000	0.000
466	A	488	ASN	0	-0.027	-0.025	73.656	0.081	0.081	0.000	0.000	0.000	0.000
467	A	489	SER	0	-0.056	-0.022	74.390	0.036	0.036	0.000	0.000	0.000	0.000
468	A	490	THR	0	-0.039	-0.044	69.306	0.067	0.067	0.000	0.000	0.000	0.000
469	A	491	GLU	-1	-0.792	-0.872	69.217	4.687	4.687	0.000	0.000	0.000	0.000
470	A	492	SER	0	-0.058	-0.026	70.214	-0.010	-0.010	0.000	0.000	0.000	0.000
471	A	493	LYS	1	0.801	0.904	69.589	-4.619	-4.619	0.000	0.000	0.000	0.000
472	A	494	LYS	1	0.928	0.953	74.624	-4.152	-4.152	0.000	0.000	0.000	0.000
473	A	495	TYR	0	-0.031	-0.007	73.028	-0.047	-0.047	0.000	0.000	0.000	0.000
474	A	496	ASN	0	-0.051	-0.035	79.713	-0.037	-0.037	0.000	0.000	0.000	0.000
475	A	497	SER	0	0.069	0.022	81.970	-0.030	-0.030	0.000	0.000	0.000	0.000
476	A	498	LEU	0	0.024	0.024	77.005	0.030	0.030	0.000	0.000	0.000	0.000
477	A	499	PHE	0	-0.038	-0.046	80.130	0.021	0.021	0.000	0.000	0.000	0.000
478	A	500	GLN	0	0.091	0.058	81.092	0.011	0.011	0.000	0.000	0.000	0.000
479	A	501	ASN	0	0.016	0.014	76.719	-0.051	-0.051	0.000	0.000	0.000	0.000
480	A	502	VAL	0	0.063	0.026	80.540	-0.032	-0.032	0.000	0.000	0.000	0.000
481	A	503	GLU	-1	-0.871	-0.953	82.716	3.711	3.711	0.000	0.000	0.000	0.000
482	A	504	ASN	0	-0.057	-0.041	82.970	-0.058	-0.058	0.000	0.000	0.000	0.000
483	A	505	ASP	-1	-0.874	-0.933	80.996	3.971	3.971	0.000	0.000	0.000	0.000
484	A	506	TYR	0	-0.011	-0.033	84.360	-0.061	-0.061	0.000	0.000	0.000	0.000
485	A	507	GLU	-1	-0.793	-0.861	87.855	3.609	3.609	0.000	0.000	0.000	0.000
486	A	508	LYS	1	0.897	0.959	81.569	-3.997	-3.997	0.000	0.000	0.000	0.000
487	A	509	ALA	0	0.062	0.047	87.433	-0.039	-0.039	0.000	0.000	0.000	0.000
488	A	510	MET	0	-0.075	-0.034	89.006	-0.062	-0.062	0.000	0.000	0.000	0.000
489	A	511	SER	0	-0.056	-0.053	91.032	-0.056	-0.056	0.000	0.000	0.000	0.000
490	A	512	THR	0	-0.072	-0.033	89.205	-0.012	-0.012	0.000	0.000	0.000	0.000
491	A	513	ASP	-1	-0.864	-0.918	87.401	3.665	3.665	0.000	0.000	0.000	0.000
492	A	514	MET	0	0.002	-0.006	90.721	-0.048	-0.048	0.000	0.000	0.000	0.000
493	A	515	GLN	0	0.011	0.014	93.807	-0.060	-0.060	0.000	0.000	0.000	0.000
494	A	516	ASN	0	0.011	-0.015	92.298	-0.073	-0.073	0.000	0.000	0.000	0.000
495	A	517	SER	0	-0.002	0.021	94.012	-0.043	-0.043	0.000	0.000	0.000	0.000
496	A	518	ILE	0	0.009	0.000	95.914	-0.040	-0.040	0.000	0.000	0.000	0.000
497	A	519	VAL	0	0.006	0.007	98.950	-0.037	-0.037	0.000	0.000	0.000	0.000
498	A	520	HIS	0	-0.043	-0.034	95.159	-0.007	-0.007	0.000	0.000	0.000	0.000
499	A	521	ARG	1	0.886	0.939	95.332	-3.389	-3.389	0.000	0.000	0.000	0.000
500	A	522	ILE	0	0.036	0.027	100.727	-0.033	-0.033	0.000	0.000	0.000	0.000
501	A	523	GLN	0	-0.008	0.006	100.665	-0.051	-0.051	0.000	0.000	0.000	0.000
502	A	524	LYS	1	0.917	0.953	96.713	-3.355	-3.355	0.000	0.000	0.000	0.000
503	A	525	LEU	0	0.012	-0.003	103.583	-0.025	-0.025	0.000	0.000	0.000	0.000
504	A	526	LEU	0	0.003	0.001	106.469	-0.032	-0.032	0.000	0.000	0.000	0.000
505	A	527	LYS	1	0.983	0.985	105.662	-3.049	-3.049	0.000	0.000	0.000	0.000
506	A	528	GLU	-1	-0.873	-0.902	107.584	3.008	3.008	0.000	0.000	0.000	0.000
507	A	529	THR	0	-0.065	-0.032	109.316	-0.035	-0.035	0.000	0.000	0.000	0.000
508	A	530	LEU	0	0.021	0.022	110.423	-0.029	-0.029	0.000	0.000	0.000	0.000
509	A	531	ARG	1	0.924	0.968	108.601	-2.961	-2.961	0.000	0.000	0.000	0.000
510	A	532	ASN	0	0.055	0.000	113.817	0.001	0.001	0.000	0.000	0.000	0.000
511	A	533	TYR	0	0.024	-0.003	115.761	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	534	PHE	0	-0.081	-0.043	112.032	-0.006	-0.006	0.000	0.000	0.000	0.000
513	A	535	LYS	1	0.887	0.945	115.878	-2.784	-2.784	0.000	0.000	0.000	0.000
514	A	536	ILE	0	-0.013	0.031	118.528	-0.018	-0.018	0.000	0.000	0.000	0.000
515	A	537	SER	0	0.029	0.010	120.997	0.008	0.008	0.000	0.000	0.000	0.000
516	A	538	THR	0	0.051	-0.001	123.573	-0.003	-0.003	0.000	0.000	0.000	0.000
517	A	539	TRP	0	-0.010	0.006	119.881	-0.026	-0.026	0.000	0.000	0.000	0.000
518	A	540	SER	0	0.025	0.023	124.674	0.002	0.002	0.000	0.000	0.000	0.000
519	A	541	THR	0	-0.075	-0.048	126.881	-0.017	-0.017	0.000	0.000	0.000	0.000
520	A	542	LEU	0	0.004	0.032	127.007	-0.014	-0.014	0.000	0.000	0.000	0.000
521	A	543	GLU	-1	-0.834	-0.929	130.880	2.431	2.431	0.000	0.000	0.000	0.000
522	A	544	MET	0	-0.036	-0.019	128.841	-0.018	-0.018	0.000	0.000	0.000	0.000
523	A	545	SER	0	0.028	0.020	132.946	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	546	VAL	0	-0.084	-0.070	132.076	-0.011	-0.011	0.000	0.000	0.000	0.000
525	A	547	ASP	-1	-0.900	-0.943	135.041	2.379	2.379	0.000	0.000	0.000	0.000
526	A	548	GLU	-1	-0.902	-0.959	137.763	2.251	2.251	0.000	0.000	0.000	0.000
527	A	549	ASN	0	-0.096	-0.054	141.627	-0.017	-0.017	0.000	0.000	0.000	0.000
528	A	550	ILE	0	-0.018	0.016	139.482	-0.005	-0.005	0.000	0.000	0.000	0.000
529	A	551	GLY	0	0.028	0.012	138.432	0.010	0.010	0.000	0.000	0.000	0.000
530	A	552	PRO	0	-0.049	-0.005	134.485	0.005	0.005	0.000	0.000	0.000	0.000
531	A	553	SER	0	-0.013	-0.011	133.027	0.014	0.014	0.000	0.000	0.000	0.000
532	A	554	SER	0	-0.011	-0.002	128.316	-0.003	-0.003	0.000	0.000	0.000	0.000
533	A	555	VAL	0	0.004	-0.003	127.056	0.008	0.008	0.000	0.000	0.000	0.000
534	A	556	PRO	0	-0.040	-0.021	122.426	0.003	0.003	0.000	0.000	0.000	0.000
535	A	557	SER	0	-0.017	-0.042	122.054	-0.019	-0.019	0.000	0.000	0.000	0.000
536	A	558	ALA	0	0.063	0.034	122.762	0.020	0.020	0.000	0.000	0.000	0.000
537	A	559	GLU	-1	-0.920	-0.971	120.041	2.659	2.659	0.000	0.000	0.000	0.000
538	A	560	LEU	0	-0.062	-0.031	116.388	0.033	0.033	0.000	0.000	0.000	0.000
539	A	561	VAL	0	0.020	0.010	118.460	0.024	0.024	0.000	0.000	0.000	0.000
540	A	562	ASN	0	0.010	-0.002	114.822	0.011	0.011	0.000	0.000	0.000	0.000
541	A	563	SER	0	-0.001	-0.016	113.894	0.015	0.015	0.000	0.000	0.000	0.000
542	A	564	ILE	0	0.013	0.008	114.237	0.026	0.026	0.000	0.000	0.000	0.000
543	A	565	ASN	0	0.009	0.004	115.940	0.008	0.008	0.000	0.000	0.000	0.000
544	A	566	VAL	0	-0.005	0.006	110.408	0.015	0.015	0.000	0.000	0.000	0.000
545	A	567	LEU	0	0.027	0.024	109.536	0.027	0.027	0.000	0.000	0.000	0.000
546	A	568	ARG	1	0.967	0.977	111.553	-2.736	-2.736	0.000	0.000	0.000	0.000
547	A	569	ARG	1	0.870	0.925	111.257	-2.887	-2.887	0.000	0.000	0.000	0.000
548	A	570	LEU	0	-0.038	-0.039	106.620	0.022	0.022	0.000	0.000	0.000	0.000
549	A	571	ILE	0	0.023	0.003	107.797	0.032	0.032	0.000	0.000	0.000	0.000
550	A	572	ASN	0	-0.014	0.007	109.342	-0.006	-0.006	0.000	0.000	0.000	0.000
551	A	573	LYS	1	0.943	0.974	106.046	-3.043	-3.043	0.000	0.000	0.000	0.000
552	A	574	LEU	0	-0.008	0.005	102.629	0.027	0.027	0.000	0.000	0.000	0.000
553	A	575	ASP	-1	-0.826	-0.897	105.570	3.030	3.030	0.000	0.000	0.000	0.000
554	A	576	SER	0	-0.060	-0.018	107.402	-0.008	-0.008	0.000	0.000	0.000	0.000
555	A	577	MET	0	-0.104	-0.042	102.223	0.031	0.031	0.000	0.000	0.000	0.000
556	A	578	ASP	-1	-0.800	-0.875	100.542	3.234	3.234	0.000	0.000	0.000	0.000
557	A	579	ILE	0	-0.018	-0.007	99.239	0.049	0.049	0.000	0.000	0.000	0.000
558	A	580	PRO	0	0.044	0.029	96.451	-0.030	-0.030	0.000	0.000	0.000	0.000
559	A	581	LEU	0	0.069	0.015	99.684	-0.004	-0.004	0.000	0.000	0.000	0.000
560	A	582	ALA	0	0.023	0.006	98.292	-0.015	-0.015	0.000	0.000	0.000	0.000
561	A	583	ILE	0	0.027	0.007	94.982	-0.010	-0.010	0.000	0.000	0.000	0.000
562	A	584	SER	0	0.020	0.016	99.338	-0.019	-0.019	0.000	0.000	0.000	0.000
563	A	585	LEU	0	0.023	0.001	102.815	-0.026	-0.026	0.000	0.000	0.000	0.000
564	A	586	LYS	1	0.974	1.002	95.191	-3.410	-3.410	0.000	0.000	0.000	0.000
565	A	587	VAL	0	-0.001	0.001	99.909	-0.007	-0.007	0.000	0.000	0.000	0.000
566	A	588	LYS	1	0.845	0.909	101.958	-3.047	-3.047	0.000	0.000	0.000	0.000
567	A	589	ASN	0	0.001	0.008	102.738	-0.056	-0.056	0.000	0.000	0.000	0.000
568	A	590	GLU	-1	-0.829	-0.922	99.381	3.196	3.196	0.000	0.000	0.000	0.000
569	A	591	LEU	0	-0.019	-0.010	102.824	-0.014	-0.014	0.000	0.000	0.000	0.000
570	A	592	LEU	0	0.022	0.022	105.424	-0.028	-0.028	0.000	0.000	0.000	0.000
571	A	593	ASN	0	-0.027	-0.016	102.621	-0.056	-0.056	0.000	0.000	0.000	0.000
572	A	594	VAL	0	-0.042	-0.013	103.019	-0.014	-0.014	0.000	0.000	0.000	0.000
573	A	595	ILE	0	0.026	0.002	105.753	-0.018	-0.018	0.000	0.000	0.000	0.000
574	A	596	VAL	0	-0.001	0.000	108.812	-0.023	-0.023	0.000	0.000	0.000	0.000
575	A	597	ASN	0	-0.008	-0.001	104.192	-0.025	-0.025	0.000	0.000	0.000	0.000
576	A	598	TYR	0	-0.014	0.010	108.079	0.001	0.001	0.000	0.000	0.000	0.000
577	A	599	PHE	0	0.080	0.023	109.826	-0.007	-0.007	0.000	0.000	0.000	0.000
578	A	600	THR	0	-0.037	-0.032	110.244	-0.026	-0.026	0.000	0.000	0.000	0.000
579	A	601	GLU	-1	-0.881	-0.953	107.163	2.970	2.970	0.000	0.000	0.000	0.000
580	A	602	SER	0	-0.049	-0.026	109.540	0.000	0.000	0.000	0.000	0.000	0.000
581	A	603	ILE	0	-0.005	0.017	111.834	-0.013	-0.013	0.000	0.000	0.000	0.000
582	A	604	LEU	0	0.016	0.009	115.055	-0.016	-0.016	0.000	0.000	0.000	0.000
583	A	605	LYS	1	0.830	0.908	108.378	-2.992	-2.992	0.000	0.000	0.000	0.000
584	A	606	LEU	0	-0.050	-0.016	111.431	-0.003	-0.003	0.000	0.000	0.000	0.000
585	A	607	ASN	0	0.004	0.014	115.636	-0.028	-0.028	0.000	0.000	0.000	0.000
586	A	608	LYS	1	0.886	0.948	119.353	-2.621	-2.621	0.000	0.000	0.000	0.000
587	A	609	PHE	0	-0.017	-0.014	119.188	-0.008	-0.008	0.000	0.000	0.000	0.000
588	A	610	ASN	0	-0.024	-0.031	124.331	-0.014	-0.014	0.000	0.000	0.000	0.000
589	A	611	GLN	0	0.047	0.016	127.834	0.016	0.016	0.000	0.000	0.000	0.000
590	A	612	ASN	0	0.008	0.026	128.061	0.008	0.008	0.000	0.000	0.000	0.000
591	A	613	GLY	0	0.056	0.022	126.224	0.011	0.011	0.000	0.000	0.000	0.000
592	A	614	LEU	0	-0.043	-0.030	121.589	0.026	0.026	0.000	0.000	0.000	0.000
593	A	615	ASN	0	0.011	0.011	123.372	0.033	0.033	0.000	0.000	0.000	0.000
594	A	616	GLN	0	0.002	0.011	124.272	-0.007	-0.007	0.000	0.000	0.000	0.000
595	A	617	PHE	0	0.015	0.017	115.884	0.024	0.024	0.000	0.000	0.000	0.000
596	A	618	LEU	0	-0.004	-0.011	118.924	0.022	0.022	0.000	0.000	0.000	0.000
597	A	619	HIS	0	0.022	0.029	120.812	0.013	0.013	0.000	0.000	0.000	0.000
598	A	620	ASP	-1	-0.681	-0.800	119.589	2.684	2.684	0.000	0.000	0.000	0.000
599	A	621	PHE	0	-0.031	-0.028	112.691	0.024	0.024	0.000	0.000	0.000	0.000
600	A	622	LYS	1	0.937	0.990	116.627	-2.658	-2.658	0.000	0.000	0.000	0.000
601	A	623	SER	0	0.008	0.015	118.243	0.004	0.004	0.000	0.000	0.000	0.000
602	A	624	LEU	0	-0.035	-0.007	112.990	0.009	0.009	0.000	0.000	0.000	0.000
603	A	625	SER	0	-0.012	-0.044	113.154	0.018	0.018	0.000	0.000	0.000	0.000
604	A	626	SER	0	-0.043	-0.024	113.573	0.019	0.019	0.000	0.000	0.000	0.000
605	A	627	ILE	0	-0.030	-0.003	113.038	-0.003	-0.003	0.000	0.000	0.000	0.000
606	A	628	LEU	0	-0.057	-0.029	108.702	0.015	0.015	0.000	0.000	0.000	0.000
607	A	629	SER	0	-0.004	0.001	110.757	0.008	0.008	0.000	0.000	0.000	0.000
608	A	630	LEU	0	-0.033	-0.008	107.175	0.017	0.017	0.000	0.000	0.000	0.000
609	A	631	PRO	0	0.017	0.013	109.049	-0.025	-0.025	0.000	0.000	0.000	0.000
610	A	632	SER	0	0.050	0.005	112.164	-0.011	-0.011	0.000	0.000	0.000	0.000
611	A	633	HIS	0	-0.047	-0.033	114.156	-0.003	-0.003	0.000	0.000	0.000	0.000
612	A	634	ALA	0	0.041	0.053	110.055	0.010	0.010	0.000	0.000	0.000	0.000
613	A	635	THR	0	-0.022	-0.019	110.095	0.000	0.000	0.000	0.000	0.000	0.000
614	A	636	ASN	0	0.037	0.013	106.509	0.014	0.014	0.000	0.000	0.000	0.000
615	A	637	TYR	0	-0.006	-0.020	105.973	-0.012	-0.012	0.000	0.000	0.000	0.000
616	A	638	LYS	1	0.905	0.939	105.402	-3.064	-3.064	0.000	0.000	0.000	0.000
617	A	639	CYS	0	0.027	0.013	108.358	-0.034	-0.034	0.000	0.000	0.000	0.000
618	A	640	MET	0	0.012	0.018	111.499	-0.040	-0.040	0.000	0.000	0.000	0.000
619	A	641	SER	0	0.010	-0.009	110.014	-0.019	-0.019	0.000	0.000	0.000	0.000
620	A	642	LEU	0	-0.033	0.002	112.342	-0.015	-0.015	0.000	0.000	0.000	0.000
621	A	643	HIS	0	-0.020	-0.027	114.041	-0.048	-0.048	0.000	0.000	0.000	0.000
622	A	644	GLU	-1	-0.738	-0.869	114.165	2.817	2.817	0.000	0.000	0.000	0.000
623	A	645	LEU	0	-0.017	-0.004	113.160	-0.016	-0.016	0.000	0.000	0.000	0.000
624	A	646	VAL	0	0.005	-0.013	116.560	-0.017	-0.017	0.000	0.000	0.000	0.000
625	A	647	LYS	1	0.834	0.928	119.590	-2.681	-2.681	0.000	0.000	0.000	0.000
626	A	648	ILE	0	0.038	0.012	116.968	-0.022	-0.022	0.000	0.000	0.000	0.000
627	A	649	LEU	0	0.015	0.002	118.121	-0.010	-0.010	0.000	0.000	0.000	0.000
628	A	650	LYS	1	0.880	0.926	121.831	-2.598	-2.598	0.000	0.000	0.000	0.000
629	A	651	LEU	0	0.023	0.031	122.259	-0.022	-0.022	0.000	0.000	0.000	0.000
630	A	652	LYS	1	0.841	0.922	125.792	-2.552	-2.552	0.000	0.000	0.000	0.000
631	A	653	TYR	0	-0.082	-0.084	127.543	-0.021	-0.021	0.000	0.000	0.000	0.000
632	A	654	ASP	-1	-0.775	-0.846	128.426	2.505	2.505	0.000	0.000	0.000	0.000
633	A	655	PRO	0	0.039	0.007	130.504	0.009	0.009	0.000	0.000	0.000	0.000
634	A	656	ASN	0	-0.010	-0.009	132.006	-0.011	-0.011	0.000	0.000	0.000	0.000
635	A	657	ASN	0	0.021	0.015	127.141	0.009	0.009	0.000	0.000	0.000	0.000
636	A	658	GLN	0	-0.059	-0.001	127.629	0.020	0.020	0.000	0.000	0.000	0.000
637	A	659	GLN	0	-0.023	-0.026	126.600	-0.012	-0.012	0.000	0.000	0.000	0.000
638	A	660	PHE	0	-0.007	-0.023	122.741	0.012	0.012	0.000	0.000	0.000	0.000
639	A	661	LEU	0	-0.030	-0.016	123.109	0.025	0.025	0.000	0.000	0.000	0.000
640	A	662	ASN	0	0.025	0.007	124.813	-0.002	-0.002	0.000	0.000	0.000	0.000
641	A	663	PRO	0	0.021	-0.002	121.918	0.024	0.024	0.000	0.000	0.000	0.000
642	A	664	GLU	-1	-0.865	-0.929	120.640	2.604	2.604	0.000	0.000	0.000	0.000
643	A	665	TYR	0	-0.032	0.000	119.230	0.020	0.020	0.000	0.000	0.000	0.000
644	A	666	ILE	0	-0.016	-0.014	116.826	0.025	0.025	0.000	0.000	0.000	0.000
645	A	667	LYS	1	0.954	0.969	115.757	-2.714	-2.714	0.000	0.000	0.000	0.000
646	A	668	THR	0	-0.043	-0.018	115.075	0.021	0.021	0.000	0.000	0.000	0.000
647	A	669	GLY	0	-0.022	-0.004	113.216	0.023	0.023	0.000	0.000	0.000	0.000
648	A	670	ASN	0	-0.002	0.013	113.233	0.030	0.030	0.000	0.000	0.000	0.000
649	A	671	PHE	0	0.001	-0.003	113.886	-0.031	-0.031	0.000	0.000	0.000	0.000
650	A	672	THR	0	0.029	-0.003	115.994	0.022	0.022	0.000	0.000	0.000	0.000
651	A	673	SER	0	0.025	0.009	117.681	-0.003	-0.003	0.000	0.000	0.000	0.000
652	A	674	LEU	0	0.017	0.020	118.957	-0.011	-0.011	0.000	0.000	0.000	0.000
653	A	675	LYS	1	0.848	0.914	111.422	-2.889	-2.889	0.000	0.000	0.000	0.000
654	A	676	GLU	-1	-0.881	-0.943	117.874	2.736	2.736	0.000	0.000	0.000	0.000
655	A	677	ALA	0	-0.006	0.021	120.542	-0.014	-0.014	0.000	0.000	0.000	0.000
656	A	678	TYR	0	-0.114	-0.116	121.132	-0.002	-0.002	0.000	0.000	0.000	0.000
657	A	679	SER	0	-0.006	0.008	119.406	0.005	0.005	0.000	0.000	0.000	0.000
658	A	680	ILE	0	-0.079	-0.025	114.540	0.016	0.016	0.000	0.000	0.000	0.000
659	A	681	LYS	1	0.967	0.974	112.888	-2.780	-2.780	0.000	0.000	0.000	0.000
660	A	682	TYR	0	-0.051	-0.026	109.197	0.026	0.026	0.000	0.000	0.000	0.000
661	A	683	LEU	0	-0.049	-0.018	109.732	0.036	0.036	0.000	0.000	0.000	0.000
662	A	684	LYS	1	0.996	0.991	103.063	-3.119	-3.119	0.000	0.000	0.000	0.000
663	A	685	ASP	-1	-0.727	-0.867	109.320	2.895	2.895	0.000	0.000	0.000	0.000
664	A	686	THR	0	0.000	-0.001	106.741	-0.016	-0.016	0.000	0.000	0.000	0.000
665	A	687	LYS	1	0.962	0.968	106.998	-3.009	-3.009	0.000	0.000	0.000	0.000
666	A	688	ILE	0	0.000	0.018	111.196	-0.024	-0.024	0.000	0.000	0.000	0.000
667	A	689	GLN	0	0.051	0.026	112.172	-0.042	-0.042	0.000	0.000	0.000	0.000
668	A	690	ASP	-1	-0.893	-0.949	110.713	2.887	2.887	0.000	0.000	0.000	0.000
669	A	691	ALA	0	-0.056	-0.021	114.308	-0.021	-0.021	0.000	0.000	0.000	0.000
670	A	692	LEU	0	0.058	0.023	116.855	-0.021	-0.021	0.000	0.000	0.000	0.000
671	A	693	TYR	0	0.019	0.016	114.052	-0.033	-0.033	0.000	0.000	0.000	0.000
672	A	694	ARG	1	0.850	0.934	115.651	-2.796	-2.796	0.000	0.000	0.000	0.000
673	A	695	ILE	0	-0.027	-0.018	119.043	-0.019	-0.019	0.000	0.000	0.000	0.000
674	A	696	ILE	0	0.017	0.019	121.780	-0.017	-0.017	0.000	0.000	0.000	0.000
675	A	697	TYR	0	-0.074	-0.031	117.455	-0.016	-0.016	0.000	0.000	0.000	0.000
676	A	698	GLY	0	0.013	0.000	122.276	-0.003	-0.003	0.000	0.000	0.000	0.000
677	A	699	ASN	0	-0.052	-0.024	118.254	-0.027	-0.027	0.000	0.000	0.000	0.000
678	A	700	ILE	0	0.002	0.008	120.761	0.006	0.006	0.000	0.000	0.000	0.000
679	A	701	LEU	0	0.100	0.092	124.521	-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)