FMO DATABASE

FMODB ID: 76RGK

Calculation Name: 5N1A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5N1A

Chain ID: A

ChEMBL ID:

UniProt ID: G0SCT7

Base Structure: X-ray

Registration Date: 2023-09-24

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	715
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17647689.175497
FMO2-HF: Nuclear repulsion	17369838.815054
FMO2-HF: Total energy	-277850.360443
FMO2-MP2: Total energy	-278664.122161

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

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.
-3.24	2.374	0.546	-2.685	-3.473	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.017

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	-8	GLU	-1	-0.862	-0.915	3.811	1.569	3.885	-0.032	-1.096	-1.189	0.001
4	A	-7	ASN	0	-0.023	-0.027	6.930	-0.260	-0.260	0.000	0.000	0.000	0.000
5	A	-6	LEU	0	-0.024	0.003	10.468	0.000	0.000	0.000	0.000	0.000	0.000
6	A	-5	TYR	0	0.069	0.023	13.746	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	-4	PHE	0	-0.009	-0.005	17.105	0.000	0.000	0.000	0.000	0.000	0.000
8	A	-3	GLN	0	0.008	0.003	20.397	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	-2	GLY	0	0.042	0.024	21.997	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	-1	ALA	0	-0.058	-0.013	19.949	0.001	0.001	0.000	0.000	0.000	0.000
11	A	0	HIS	0	0.068	0.030	14.667	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	1	MET	0	-0.043	-0.011	12.361	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	2	ASP	-1	-0.836	-0.907	10.344	0.442	0.442	0.000	0.000	0.000	0.000
14	A	3	ILE	0	-0.021	-0.015	6.240	-0.084	-0.084	0.000	0.000	0.000	0.000
15	A	4	HIS	1	0.830	0.887	4.681	-0.414	-0.391	-0.001	-0.018	-0.003	0.000
16	A	5	ARG	1	0.777	0.845	2.649	-2.289	-0.860	0.314	-0.737	-1.005	0.002
17	A	6	CYS	0	-0.069	-0.039	2.947	-2.883	-1.157	0.266	-0.829	-1.163	-0.008
18	A	7	ARG	1	0.893	0.918	5.480	0.122	0.122	0.000	0.000	0.000	0.000
19	A	8	PHE	0	-0.045	-0.029	5.688	0.035	0.035	0.000	0.000	0.000	0.000
20	A	9	VAL	0	0.035	0.029	8.649	0.048	0.048	0.000	0.000	0.000	0.000
21	A	10	ARG	1	0.920	0.961	9.560	0.319	0.319	0.000	0.000	0.000	0.000
22	A	11	TYR	0	0.069	0.035	14.141	0.013	0.013	0.000	0.000	0.000	0.000
23	A	12	PRO	0	0.024	0.032	16.845	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	13	ALA	0	0.011	0.007	19.611	0.009	0.009	0.000	0.000	0.000	0.000
25	A	14	SER	0	0.038	0.017	21.622	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	15	ALA	0	0.026	0.014	25.368	0.004	0.004	0.000	0.000	0.000	0.000
27	A	16	ILE	0	-0.031	-0.019	27.730	0.002	0.002	0.000	0.000	0.000	0.000
28	A	17	ASN	0	0.014	0.006	30.274	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	18	ALA	0	0.016	0.015	33.685	0.001	0.001	0.000	0.000	0.000	0.000
30	A	19	VAL	0	-0.001	-0.002	33.457	0.000	0.000	0.000	0.000	0.000	0.000
31	A	20	ALA	0	0.012	0.011	36.120	0.000	0.000	0.000	0.000	0.000	0.000
32	A	21	PHE	0	0.013	0.001	36.409	0.001	0.001	0.000	0.000	0.000	0.000
33	A	22	THR	0	0.013	0.009	40.171	0.000	0.000	0.000	0.000	0.000	0.000
34	A	23	HIS	0	0.055	0.041	42.580	0.000	0.000	0.000	0.000	0.000	0.000
35	A	24	SER	0	0.033	0.016	43.204	0.000	0.000	0.000	0.000	0.000	0.000
36	A	25	ALA	0	0.019	-0.004	44.624	0.000	0.000	0.000	0.000	0.000	0.000
37	A	26	LEU	0	-0.055	-0.011	44.918	0.000	0.000	0.000	0.000	0.000	0.000
38	A	27	PRO	0	0.039	0.017	48.217	0.000	0.000	0.000	0.000	0.000	0.000
39	A	28	VAL	0	0.041	0.031	50.194	0.001	0.001	0.000	0.000	0.000	0.000
40	A	29	VAL	0	-0.005	0.005	50.274	0.000	0.000	0.000	0.000	0.000	0.000
41	A	30	SER	0	0.064	0.025	51.355	0.001	0.001	0.000	0.000	0.000	0.000
42	A	31	SER	0	0.036	-0.013	50.501	0.000	0.000	0.000	0.000	0.000	0.000
43	A	32	SER	0	0.013	0.034	51.782	0.000	0.000	0.000	0.000	0.000	0.000
44	A	33	LYS	1	0.988	0.976	53.987	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	34	LYS	1	0.979	1.001	46.507	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	35	TYR	0	-0.024	-0.011	49.397	0.000	0.000	0.000	0.000	0.000	0.000
47	A	36	LEU	0	0.015	0.004	50.694	0.000	0.000	0.000	0.000	0.000	0.000
48	A	37	GLN	0	0.019	-0.007	47.594	0.000	0.000	0.000	0.000	0.000	0.000
49	A	38	LYS	1	0.912	0.962	45.765	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	39	ASN	0	0.004	-0.010	44.942	0.001	0.001	0.000	0.000	0.000	0.000
51	A	40	ILE	0	0.041	0.045	44.951	0.000	0.000	0.000	0.000	0.000	0.000
52	A	41	GLN	0	0.001	0.011	40.715	0.001	0.001	0.000	0.000	0.000	0.000
53	A	42	VAL	0	0.005	0.009	39.665	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	43	ARG	1	0.791	0.857	35.965	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	44	LEU	0	-0.042	-0.011	32.949	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	45	ALA	0	0.007	0.016	34.798	0.000	0.000	0.000	0.000	0.000	0.000
57	A	46	ILE	0	0.009	-0.008	29.798	0.000	0.000	0.000	0.000	0.000	0.000
58	A	47	GLY	0	0.024	0.017	32.341	0.000	0.000	0.000	0.000	0.000	0.000
59	A	48	ARG	1	0.772	0.858	25.434	0.021	0.021	0.000	0.000	0.000	0.000
60	A	49	ALA	0	0.052	0.022	29.095	0.001	0.001	0.000	0.000	0.000	0.000
61	A	50	ASN	0	0.007	0.000	26.398	0.002	0.002	0.000	0.000	0.000	0.000
62	A	51	GLY	0	0.032	0.007	29.718	0.001	0.001	0.000	0.000	0.000	0.000
63	A	52	ASP	-1	-0.807	-0.886	27.404	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	53	ILE	0	0.009	0.006	31.031	0.000	0.000	0.000	0.000	0.000	0.000
65	A	54	GLU	-1	-0.815	-0.855	27.242	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	55	ILE	0	-0.002	-0.002	31.467	0.000	0.000	0.000	0.000	0.000	0.000
67	A	56	TRP	0	0.009	-0.030	25.486	0.004	0.004	0.000	0.000	0.000	0.000
68	A	57	ASN	0	-0.019	-0.020	32.411	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	58	PRO	0	0.037	0.007	32.978	0.002	0.002	0.000	0.000	0.000	0.000
70	A	59	LEU	0	0.012	-0.002	32.822	0.002	0.002	0.000	0.000	0.000	0.000
71	A	60	ASN	0	-0.031	-0.030	34.913	0.001	0.001	0.000	0.000	0.000	0.000
72	A	61	GLY	0	0.020	0.021	33.567	0.001	0.001	0.000	0.000	0.000	0.000
73	A	62	GLY	0	-0.011	-0.006	30.349	0.002	0.002	0.000	0.000	0.000	0.000
74	A	63	TRP	0	-0.043	-0.028	28.938	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	64	TYR	0	0.040	0.016	27.234	0.003	0.003	0.000	0.000	0.000	0.000
76	A	65	GLN	0	0.015	0.006	25.445	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	66	GLU	-1	-0.808	-0.851	28.306	0.011	0.011	0.000	0.000	0.000	0.000
78	A	67	VAL	0	-0.003	-0.004	30.443	0.000	0.000	0.000	0.000	0.000	0.000
79	A	68	ILE	0	-0.001	0.002	25.890	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	69	ILE	0	-0.035	-0.014	30.377	0.000	0.000	0.000	0.000	0.000	0.000
81	A	70	PRO	0	-0.030	0.002	30.473	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	71	GLY	0	0.054	0.021	30.702	0.002	0.002	0.000	0.000	0.000	0.000
83	A	72	GLY	0	0.019	-0.020	31.494	0.001	0.001	0.000	0.000	0.000	0.000
84	A	73	LYS	1	0.840	0.908	30.395	0.036	0.036	0.000	0.000	0.000	0.000
85	A	74	ASP	-1	-0.828	-0.893	32.256	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	75	ARG	1	0.823	0.929	33.446	0.023	0.023	0.000	0.000	0.000	0.000
87	A	76	SER	0	-0.018	-0.029	32.885	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	77	VAL	0	-0.053	-0.017	34.056	0.002	0.002	0.000	0.000	0.000	0.000
89	A	78	ASP	-1	-0.853	-0.915	35.113	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	79	GLY	0	0.025	0.019	37.722	0.001	0.001	0.000	0.000	0.000	0.000
91	A	80	LEU	0	-0.045	-0.036	35.903	0.000	0.000	0.000	0.000	0.000	0.000
92	A	81	VAL	0	-0.006	0.003	40.418	0.000	0.000	0.000	0.000	0.000	0.000
93	A	82	TRP	0	0.020	0.000	38.532	0.000	0.000	0.000	0.000	0.000	0.000
94	A	83	VAL	0	-0.034	-0.018	44.277	0.000	0.000	0.000	0.000	0.000	0.000
95	A	84	THR	0	-0.027	-0.026	45.971	0.000	0.000	0.000	0.000	0.000	0.000
96	A	85	ASP	-1	-0.922	-0.937	48.680	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	86	PRO	0	-0.005	-0.024	51.732	0.000	0.000	0.000	0.000	0.000	0.000
98	A	87	ASP	-1	-0.833	-0.906	51.939	0.004	0.004	0.000	0.000	0.000	0.000
99	A	88	GLU	-1	-0.959	-0.976	54.511	0.002	0.002	0.000	0.000	0.000	0.000
100	A	89	GLU	-1	-0.960	-0.972	57.195	0.005	0.005	0.000	0.000	0.000	0.000
101	A	90	MET	0	-0.026	-0.013	58.184	0.000	0.000	0.000	0.000	0.000	0.000
102	A	91	ALA	0	0.052	0.022	61.121	0.000	0.000	0.000	0.000	0.000	0.000
103	A	92	ASP	-1	-0.839	-0.917	61.329	0.006	0.006	0.000	0.000	0.000	0.000
104	A	93	GLY	0	0.038	0.019	62.012	0.000	0.000	0.000	0.000	0.000	0.000
105	A	94	LYS	1	0.747	0.877	56.995	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	95	ILE	0	0.015	0.004	53.859	0.000	0.000	0.000	0.000	0.000	0.000
107	A	96	ILE	0	-0.014	-0.001	52.850	0.001	0.001	0.000	0.000	0.000	0.000
108	A	97	HIS	0	-0.098	-0.070	49.016	0.000	0.000	0.000	0.000	0.000	0.000
109	A	98	GLY	0	0.082	0.052	50.750	0.000	0.000	0.000	0.000	0.000	0.000
110	A	99	LYS	1	0.878	0.946	47.646	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	100	SER	0	-0.050	-0.033	44.348	0.000	0.000	0.000	0.000	0.000	0.000
112	A	101	ARG	1	0.738	0.831	45.193	0.003	0.003	0.000	0.000	0.000	0.000
113	A	102	LEU	0	0.002	0.004	38.189	0.000	0.000	0.000	0.000	0.000	0.000
114	A	103	PHE	0	0.025	0.001	42.907	0.000	0.000	0.000	0.000	0.000	0.000
115	A	104	SER	0	0.026	0.011	39.328	0.000	0.000	0.000	0.000	0.000	0.000
116	A	105	ILE	0	-0.007	0.010	40.933	0.000	0.000	0.000	0.000	0.000	0.000
117	A	106	GLY	0	0.072	0.023	38.875	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	107	TYR	0	-0.069	-0.046	35.638	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	108	THR	0	0.046	0.027	40.923	0.000	0.000	0.000	0.000	0.000	0.000
120	A	109	THR	0	0.000	0.008	43.519	0.000	0.000	0.000	0.000	0.000	0.000
121	A	110	THR	0	-0.008	-0.013	44.131	0.001	0.001	0.000	0.000	0.000	0.000
122	A	111	ILE	0	-0.024	0.007	44.406	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	112	THR	0	-0.035	-0.033	41.098	0.000	0.000	0.000	0.000	0.000	0.000
124	A	113	GLU	-1	-0.799	-0.858	43.407	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	114	TRP	0	-0.013	-0.030	37.553	0.000	0.000	0.000	0.000	0.000	0.000
126	A	115	ASP	-1	-0.810	-0.910	41.400	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	116	LEU	0	0.013	-0.013	38.483	0.000	0.000	0.000	0.000	0.000	0.000
128	A	117	GLU	-1	-0.850	-0.903	39.210	0.003	0.003	0.000	0.000	0.000	0.000
129	A	118	LYS	1	0.832	0.923	40.153	0.002	0.002	0.000	0.000	0.000	0.000
130	A	119	ALA	0	-0.045	-0.018	35.059	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	120	ARG	1	0.842	0.908	36.299	0.005	0.005	0.000	0.000	0.000	0.000
132	A	121	ALA	0	0.010	0.008	38.648	0.001	0.001	0.000	0.000	0.000	0.000
133	A	122	LYS	1	0.844	0.917	41.175	0.003	0.003	0.000	0.000	0.000	0.000
134	A	123	LYS	1	0.864	0.918	44.651	0.006	0.006	0.000	0.000	0.000	0.000
135	A	124	HIS	0	0.031	0.033	41.264	0.000	0.000	0.000	0.000	0.000	0.000
136	A	125	ALA	0	-0.015	-0.001	46.502	0.001	0.001	0.000	0.000	0.000	0.000
137	A	126	SER	0	0.013	0.016	48.367	0.000	0.000	0.000	0.000	0.000	0.000
138	A	127	GLY	0	0.055	0.020	50.189	0.001	0.001	0.000	0.000	0.000	0.000
139	A	128	GLN	0	-0.065	-0.019	52.443	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	129	HIS	0	-0.051	-0.018	49.627	0.001	0.001	0.000	0.000	0.000	0.000
141	A	130	GLY	0	0.071	0.047	50.490	0.000	0.000	0.000	0.000	0.000	0.000
142	A	131	GLU	-1	-0.892	-0.954	44.488	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	132	ILE	0	-0.044	-0.029	45.779	0.000	0.000	0.000	0.000	0.000	0.000
144	A	133	TRP	0	-0.001	-0.016	43.407	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	134	CYS	0	-0.059	0.000	43.971	0.000	0.000	0.000	0.000	0.000	0.000
146	A	135	PHE	0	0.013	-0.012	43.020	0.000	0.000	0.000	0.000	0.000	0.000
147	A	136	GLY	0	0.021	0.017	46.534	0.000	0.000	0.000	0.000	0.000	0.000
148	A	137	VAL	0	-0.026	-0.007	48.657	0.000	0.000	0.000	0.000	0.000	0.000
149	A	138	GLN	0	-0.021	-0.009	50.794	0.000	0.000	0.000	0.000	0.000	0.000
150	A	139	PRO	0	-0.014	0.000	53.550	0.001	0.001	0.000	0.000	0.000	0.000
151	A	140	LEU	0	0.021	0.014	54.698	0.000	0.000	0.000	0.000	0.000	0.000
152	A	141	PRO	0	-0.046	-0.024	57.356	0.000	0.000	0.000	0.000	0.000	0.000
153	A	142	HIS	0	0.076	0.048	60.554	0.000	0.000	0.000	0.000	0.000	0.000
154	A	143	LYS	1	0.870	0.921	63.313	0.002	0.002	0.000	0.000	0.000	0.000
155	A	144	ALA	0	0.017	0.019	65.983	0.000	0.000	0.000	0.000	0.000	0.000
156	A	145	ASN	0	0.008	-0.007	66.802	0.000	0.000	0.000	0.000	0.000	0.000
157	A	146	ALA	0	0.037	0.027	66.393	0.000	0.000	0.000	0.000	0.000	0.000
158	A	147	ALA	0	0.034	0.016	63.551	0.000	0.000	0.000	0.000	0.000	0.000
159	A	148	ALA	0	-0.030	-0.021	61.509	0.000	0.000	0.000	0.000	0.000	0.000
160	A	149	ALA	0	0.020	-0.003	58.059	0.000	0.000	0.000	0.000	0.000	0.000
161	A	150	GLN	0	0.070	0.031	57.154	0.000	0.000	0.000	0.000	0.000	0.000
162	A	151	ASN	0	-0.032	-0.030	58.518	0.000	0.000	0.000	0.000	0.000	0.000
163	A	152	ARG	1	0.895	0.977	52.280	0.002	0.002	0.000	0.000	0.000	0.000
164	A	153	LYS	1	0.853	0.916	55.072	0.004	0.004	0.000	0.000	0.000	0.000
165	A	154	LEU	0	-0.010	-0.001	48.643	0.000	0.000	0.000	0.000	0.000	0.000
166	A	155	VAL	0	0.002	0.003	51.778	0.000	0.000	0.000	0.000	0.000	0.000
167	A	156	ALA	0	0.018	-0.004	49.211	0.000	0.000	0.000	0.000	0.000	0.000
168	A	157	GLY	0	0.027	0.017	49.344	0.000	0.000	0.000	0.000	0.000	0.000
169	A	158	THR	0	-0.052	-0.048	48.561	0.000	0.000	0.000	0.000	0.000	0.000
170	A	159	VAL	0	0.021	0.007	46.363	0.000	0.000	0.000	0.000	0.000	0.000
171	A	160	ASP	-1	-0.821	-0.907	48.743	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	161	GLY	0	0.023	0.013	51.903	0.001	0.001	0.000	0.000	0.000	0.000
173	A	162	ASN	0	-0.033	-0.024	53.234	0.001	0.001	0.000	0.000	0.000	0.000
174	A	163	LEU	0	0.030	0.026	53.259	0.000	0.000	0.000	0.000	0.000	0.000
175	A	164	VAL	0	-0.042	-0.021	52.354	0.000	0.000	0.000	0.000	0.000	0.000
176	A	165	LEU	0	0.001	0.005	54.004	0.000	0.000	0.000	0.000	0.000	0.000
177	A	166	TYR	0	0.015	-0.038	50.748	0.000	0.000	0.000	0.000	0.000	0.000
178	A	167	SER	0	-0.051	-0.061	54.106	0.000	0.000	0.000	0.000	0.000	0.000
179	A	168	ILE	0	-0.015	-0.018	50.321	0.000	0.000	0.000	0.000	0.000	0.000
180	A	169	GLU	-1	-0.810	-0.840	53.459	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	170	ASP	-1	-0.876	-0.949	56.041	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	171	GLY	0	-0.034	-0.004	52.373	0.000	0.000	0.000	0.000	0.000	0.000
183	A	172	ASP	-1	-0.769	-0.854	51.679	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	173	LEU	0	-0.034	-0.020	47.633	0.000	0.000	0.000	0.000	0.000	0.000
185	A	174	LYS	1	0.875	0.932	51.778	0.004	0.004	0.000	0.000	0.000	0.000
186	A	175	PHE	0	0.018	0.006	53.509	0.000	0.000	0.000	0.000	0.000	0.000
187	A	176	GLN	0	0.014	0.015	54.791	0.000	0.000	0.000	0.000	0.000	0.000
188	A	177	LYS	1	0.974	0.987	57.611	0.006	0.006	0.000	0.000	0.000	0.000
189	A	178	THR	0	0.016	0.006	57.384	0.000	0.000	0.000	0.000	0.000	0.000
190	A	179	LEU	0	-0.073	-0.039	57.485	0.000	0.000	0.000	0.000	0.000	0.000
191	A	180	THR	0	0.020	0.012	57.948	0.000	0.000	0.000	0.000	0.000	0.000
192	A	181	ARG	1	0.938	0.964	57.659	0.010	0.010	0.000	0.000	0.000	0.000
193	A	182	THR	0	-0.018	0.019	55.732	0.000	0.000	0.000	0.000	0.000	0.000
194	A	183	PRO	0	0.040	0.022	58.863	0.000	0.000	0.000	0.000	0.000	0.000
195	A	184	SER	0	-0.014	0.003	56.587	0.000	0.000	0.000	0.000	0.000	0.000
196	A	185	LYS	1	1.020	0.994	54.821	0.013	0.013	0.000	0.000	0.000	0.000
197	A	186	LYS	1	0.981	0.989	52.214	0.017	0.017	0.000	0.000	0.000	0.000
198	A	187	THR	0	-0.064	-0.019	51.610	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	188	LYS	1	0.914	0.970	46.500	0.020	0.020	0.000	0.000	0.000	0.000
200	A	189	PHE	0	-0.042	-0.027	50.119	0.000	0.000	0.000	0.000	0.000	0.000
201	A	190	VAL	0	0.002	-0.009	44.979	0.000	0.000	0.000	0.000	0.000	0.000
202	A	191	SER	0	-0.023	-0.003	45.120	0.000	0.000	0.000	0.000	0.000	0.000
203	A	192	ILE	0	-0.010	0.005	46.990	0.000	0.000	0.000	0.000	0.000	0.000
204	A	193	ALA	0	-0.022	-0.006	48.207	0.000	0.000	0.000	0.000	0.000	0.000
205	A	194	PHE	0	0.014	0.010	50.564	0.000	0.000	0.000	0.000	0.000	0.000
206	A	195	GLN	0	0.019	0.024	53.587	0.000	0.000	0.000	0.000	0.000	0.000
207	A	196	SER	0	-0.012	-0.013	56.104	0.001	0.001	0.000	0.000	0.000	0.000
208	A	197	HIS	0	-0.018	-0.022	57.374	0.000	0.000	0.000	0.000	0.000	0.000
209	A	198	ASN	0	0.035	0.005	58.708	0.000	0.000	0.000	0.000	0.000	0.000
210	A	199	ILE	0	0.014	0.045	58.563	0.000	0.000	0.000	0.000	0.000	0.000
211	A	200	VAL	0	-0.010	-0.006	53.755	0.000	0.000	0.000	0.000	0.000	0.000
212	A	201	ILE	0	0.006	-0.005	52.962	0.000	0.000	0.000	0.000	0.000	0.000
213	A	202	VAL	0	0.022	-0.003	51.608	0.000	0.000	0.000	0.000	0.000	0.000
214	A	203	GLY	0	0.034	0.019	49.540	0.000	0.000	0.000	0.000	0.000	0.000
215	A	204	CYS	0	-0.020	-0.006	49.744	0.000	0.000	0.000	0.000	0.000	0.000
216	A	205	SER	0	0.041	0.010	48.281	0.000	0.000	0.000	0.000	0.000	0.000
217	A	206	ASN	0	-0.003	0.004	49.577	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	207	SER	0	0.014	0.005	51.620	0.000	0.000	0.000	0.000	0.000	0.000
219	A	208	THR	0	-0.017	-0.018	53.050	0.001	0.001	0.000	0.000	0.000	0.000
220	A	209	ILE	0	0.011	0.005	51.727	0.000	0.000	0.000	0.000	0.000	0.000
221	A	210	CYS	0	-0.054	-0.006	54.556	0.000	0.000	0.000	0.000	0.000	0.000
222	A	211	ALA	0	0.042	0.025	56.159	0.000	0.000	0.000	0.000	0.000	0.000
223	A	212	TYR	0	0.018	-0.001	56.963	0.000	0.000	0.000	0.000	0.000	0.000
224	A	213	ASP	-1	-0.734	-0.831	59.667	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	214	VAL	0	-0.025	-0.033	57.579	0.000	0.000	0.000	0.000	0.000	0.000
226	A	215	ARG	1	0.820	0.905	60.333	0.004	0.004	0.000	0.000	0.000	0.000
227	A	216	THR	0	-0.044	-0.049	63.624	0.000	0.000	0.000	0.000	0.000	0.000
228	A	217	GLY	0	0.002	0.010	61.288	0.000	0.000	0.000	0.000	0.000	0.000
229	A	218	THR	0	0.007	-0.006	62.315	0.000	0.000	0.000	0.000	0.000	0.000
230	A	219	MET	0	-0.030	-0.015	60.510	0.000	0.000	0.000	0.000	0.000	0.000
231	A	220	LEU	0	-0.026	-0.008	62.363	0.000	0.000	0.000	0.000	0.000	0.000
232	A	221	ARG	1	0.926	0.963	61.399	0.006	0.006	0.000	0.000	0.000	0.000
233	A	222	GLN	0	0.018	-0.003	58.925	0.000	0.000	0.000	0.000	0.000	0.000
234	A	223	MET	0	-0.038	0.001	56.842	0.000	0.000	0.000	0.000	0.000	0.000
235	A	224	THR	0	0.024	0.001	57.032	0.000	0.000	0.000	0.000	0.000	0.000
236	A	225	LEU	0	-0.003	0.001	51.139	0.000	0.000	0.000	0.000	0.000	0.000
237	A	226	GLY	0	-0.036	-0.021	54.199	0.000	0.000	0.000	0.000	0.000	0.000
238	A	227	THR	0	0.014	-0.018	54.796	0.000	0.000	0.000	0.000	0.000	0.000
239	A	228	ASP	-1	-0.886	-0.917	57.301	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	229	LEU	0	-0.017	-0.015	55.027	0.000	0.000	0.000	0.000	0.000	0.000
241	A	230	THR	0	-0.026	-0.012	50.421	0.000	0.000	0.000	0.000	0.000	0.000
242	A	231	GLY	0	0.053	0.011	49.894	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	232	GLY	0	-0.028	-0.001	50.954	0.000	0.000	0.000	0.000	0.000	0.000
244	A	233	SER	0	0.029	0.023	50.413	0.000	0.000	0.000	0.000	0.000	0.000
245	A	234	LYS	1	0.967	0.985	53.269	0.016	0.016	0.000	0.000	0.000	0.000
246	A	235	ASN	0	-0.037	-0.020	49.055	0.000	0.000	0.000	0.000	0.000	0.000
247	A	236	ILE	0	0.003	0.019	48.371	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	237	ILE	0	-0.002	0.002	44.240	0.001	0.001	0.000	0.000	0.000	0.000
249	A	238	VAL	0	0.014	0.008	46.261	0.000	0.000	0.000	0.000	0.000	0.000
250	A	239	TRP	0	0.004	-0.015	41.874	0.001	0.001	0.000	0.000	0.000	0.000
251	A	240	ALA	0	-0.016	0.000	43.043	0.000	0.000	0.000	0.000	0.000	0.000
252	A	241	VAL	0	0.033	0.011	45.117	0.000	0.000	0.000	0.000	0.000	0.000
253	A	242	LYS	1	0.882	0.940	43.256	0.008	0.008	0.000	0.000	0.000	0.000
254	A	243	CYS	0	-0.001	0.016	48.785	0.000	0.000	0.000	0.000	0.000	0.000
255	A	244	LEU	0	0.010	0.012	50.374	0.000	0.000	0.000	0.000	0.000	0.000
256	A	245	PRO	0	0.035	0.016	51.538	0.000	0.000	0.000	0.000	0.000	0.000
257	A	246	ASN	0	-0.029	-0.022	54.531	0.000	0.000	0.000	0.000	0.000	0.000
258	A	247	GLY	0	0.024	0.008	56.132	0.000	0.000	0.000	0.000	0.000	0.000
259	A	248	ASP	-1	-0.802	-0.877	55.316	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	249	ILE	0	-0.011	-0.001	52.284	0.000	0.000	0.000	0.000	0.000	0.000
261	A	250	VAL	0	0.002	0.004	47.549	0.000	0.000	0.000	0.000	0.000	0.000
262	A	251	SER	0	0.054	0.020	48.476	0.000	0.000	0.000	0.000	0.000	0.000
263	A	252	GLY	0	-0.020	-0.010	44.853	0.000	0.000	0.000	0.000	0.000	0.000
264	A	253	ASP	-1	-0.799	-0.883	45.722	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	254	SER	0	0.068	0.022	43.135	0.000	0.000	0.000	0.000	0.000	0.000
266	A	255	THR	0	-0.091	-0.064	43.422	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	256	GLY	0	0.015	0.022	42.869	0.000	0.000	0.000	0.000	0.000	0.000
268	A	257	GLN	0	-0.006	-0.027	43.711	0.002	0.002	0.000	0.000	0.000	0.000
269	A	258	VAL	0	-0.013	-0.014	44.630	0.000	0.000	0.000	0.000	0.000	0.000
270	A	259	CYS	0	-0.052	-0.015	47.490	0.000	0.000	0.000	0.000	0.000	0.000
271	A	260	ILE	0	0.007	0.004	50.418	0.000	0.000	0.000	0.000	0.000	0.000
272	A	261	TRP	0	0.013	-0.022	52.365	0.000	0.000	0.000	0.000	0.000	0.000
273	A	262	ASP	-1	-0.725	-0.839	56.373	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	263	GLY	0	-0.037	-0.016	58.811	0.000	0.000	0.000	0.000	0.000	0.000
275	A	264	LYS	1	0.839	0.925	59.497	0.004	0.004	0.000	0.000	0.000	0.000
276	A	265	THR	0	-0.041	-0.055	63.129	0.000	0.000	0.000	0.000	0.000	0.000
277	A	266	TYR	0	-0.092	-0.072	59.181	0.000	0.000	0.000	0.000	0.000	0.000
278	A	267	THR	0	0.026	0.009	60.839	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	268	GLN	0	0.026	0.008	55.584	0.000	0.000	0.000	0.000	0.000	0.000
280	A	269	ALA	0	0.034	0.031	57.241	0.000	0.000	0.000	0.000	0.000	0.000
281	A	270	GLN	0	-0.033	-0.042	52.766	0.001	0.001	0.000	0.000	0.000	0.000
282	A	271	ARG	1	0.850	0.924	52.031	0.012	0.012	0.000	0.000	0.000	0.000
283	A	272	ILE	0	-0.021	-0.001	47.065	0.000	0.000	0.000	0.000	0.000	0.000
284	A	273	GLN	0	0.021	0.022	44.521	0.000	0.000	0.000	0.000	0.000	0.000
285	A	274	SER	0	-0.042	-0.023	43.199	0.000	0.000	0.000	0.000	0.000	0.000
286	A	275	HIS	1	0.763	0.852	38.217	0.017	0.017	0.000	0.000	0.000	0.000
287	A	276	THR	0	0.039	0.014	37.928	0.001	0.001	0.000	0.000	0.000	0.000
288	A	277	GLN	0	-0.024	-0.010	35.139	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	278	ASP	-1	-0.774	-0.876	39.105	-0.024	-0.024	0.000	0.000	0.000	0.000
290	A	279	VAL	0	-0.071	-0.030	39.153	0.000	0.000	0.000	0.000	0.000	0.000
291	A	280	LEU	0	-0.017	-0.017	35.639	0.000	0.000	0.000	0.000	0.000	0.000
292	A	281	CYS	0	-0.057	0.005	37.473	0.001	0.001	0.000	0.000	0.000	0.000
293	A	282	LEU	0	0.029	-0.002	40.388	0.000	0.000	0.000	0.000	0.000	0.000
294	A	283	SER	0	-0.022	-0.029	40.487	0.000	0.000	0.000	0.000	0.000	0.000
295	A	284	VAL	0	0.004	0.005	42.627	0.000	0.000	0.000	0.000	0.000	0.000
296	A	285	SER	0	-0.041	-0.024	45.100	0.000	0.000	0.000	0.000	0.000	0.000
297	A	286	ALA	0	0.017	-0.006	45.962	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	287	ASP	-1	-0.823	-0.863	48.525	0.001	0.001	0.000	0.000	0.000	0.000
299	A	288	GLY	0	-0.019	-0.013	49.740	0.000	0.000	0.000	0.000	0.000	0.000
300	A	289	SER	0	-0.050	-0.048	49.003	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	290	LYS	1	0.859	0.913	43.654	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	291	ILE	0	-0.005	0.011	44.790	0.000	0.000	0.000	0.000	0.000	0.000
303	A	292	ILE	0	-0.039	-0.022	38.471	0.000	0.000	0.000	0.000	0.000	0.000
304	A	293	SER	0	0.048	0.045	40.486	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	294	GLY	0	0.038	0.002	36.956	0.001	0.001	0.000	0.000	0.000	0.000
306	A	295	GLY	0	0.058	0.034	36.327	0.000	0.000	0.000	0.000	0.000	0.000
307	A	296	MET	0	0.031	0.010	34.191	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	297	ASP	-1	-0.771	-0.859	33.735	-0.024	-0.024	0.000	0.000	0.000	0.000
309	A	298	ARG	1	0.858	0.917	26.573	0.042	0.042	0.000	0.000	0.000	0.000
310	A	299	ARG	1	0.798	0.917	32.215	0.023	0.023	0.000	0.000	0.000	0.000
311	A	300	THR	0	0.033	-0.001	34.149	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	301	ALA	0	-0.058	-0.027	36.280	0.001	0.001	0.000	0.000	0.000	0.000
313	A	302	VAL	0	0.021	0.012	39.320	0.000	0.000	0.000	0.000	0.000	0.000
314	A	303	TYR	0	-0.011	-0.010	41.998	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	304	GLU	-1	-0.814	-0.903	45.811	0.001	0.001	0.000	0.000	0.000	0.000
316	A	305	PRO	0	0.006	0.005	48.509	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	306	MET	0	-0.040	-0.017	52.311	0.000	0.000	0.000	0.000	0.000	0.000
318	A	307	ALA	0	0.036	0.013	53.907	0.000	0.000	0.000	0.000	0.000	0.000
319	A	308	GLY	0	0.002	0.006	55.896	0.000	0.000	0.000	0.000	0.000	0.000
320	A	309	GLN	0	0.004	0.001	57.695	0.000	0.000	0.000	0.000	0.000	0.000
321	A	310	SER	0	0.033	0.015	57.932	0.000	0.000	0.000	0.000	0.000	0.000
322	A	311	GLY	0	0.025	0.011	57.045	0.000	0.000	0.000	0.000	0.000	0.000
323	A	312	ARG	1	0.898	0.961	55.263	0.006	0.006	0.000	0.000	0.000	0.000
324	A	313	TRP	0	0.023	0.013	48.341	0.001	0.001	0.000	0.000	0.000	0.000
325	A	314	SER	0	0.014	0.013	49.824	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	315	LYS	1	0.819	0.897	41.233	0.013	0.013	0.000	0.000	0.000	0.000
327	A	316	VAL	0	0.010	0.018	43.347	0.000	0.000	0.000	0.000	0.000	0.000
328	A	317	PHE	0	-0.006	-0.009	36.431	0.000	0.000	0.000	0.000	0.000	0.000
329	A	318	HIS	0	0.053	0.022	36.742	0.000	0.000	0.000	0.000	0.000	0.000
330	A	319	ARG	1	0.810	0.876	29.323	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	320	ARG	1	0.878	0.937	25.327	0.028	0.028	0.000	0.000	0.000	0.000
332	A	321	TYR	0	0.003	-0.001	29.280	0.002	0.002	0.000	0.000	0.000	0.000
333	A	322	HIS	0	0.059	0.042	27.206	0.004	0.004	0.000	0.000	0.000	0.000
334	A	323	GLN	0	0.008	0.002	22.425	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	324	HIS	0	0.003	-0.009	22.705	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	325	ASP	-1	-0.805	-0.875	27.971	-0.031	-0.031	0.000	0.000	0.000	0.000
337	A	326	VAL	0	-0.032	-0.019	30.871	0.001	0.001	0.000	0.000	0.000	0.000
338	A	327	LYS	1	0.907	0.946	31.541	0.032	0.032	0.000	0.000	0.000	0.000
339	A	328	ALA	0	0.014	0.009	34.444	0.001	0.001	0.000	0.000	0.000	0.000
340	A	329	MET	0	-0.040	-0.032	34.915	0.001	0.001	0.000	0.000	0.000	0.000
341	A	330	ALA	0	-0.014	0.018	37.111	0.000	0.000	0.000	0.000	0.000	0.000
342	A	331	SER	0	0.030	0.006	38.157	0.001	0.001	0.000	0.000	0.000	0.000
343	A	332	PHE	0	-0.043	-0.011	39.189	0.000	0.000	0.000	0.000	0.000	0.000
344	A	333	GLU	-1	-0.818	-0.886	41.190	0.004	0.004	0.000	0.000	0.000	0.000
345	A	334	GLY	0	0.081	0.029	43.356	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	335	LYS	1	0.828	0.913	42.644	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	336	GLY	0	0.024	0.023	42.663	0.001	0.001	0.000	0.000	0.000	0.000
348	A	337	MET	0	-0.039	0.010	35.738	0.001	0.001	0.000	0.000	0.000	0.000
349	A	338	SER	0	-0.034	-0.053	39.773	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	339	VAL	0	-0.027	0.001	35.854	0.001	0.001	0.000	0.000	0.000	0.000
351	A	340	VAL	0	0.042	0.018	36.740	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	341	VAL	0	-0.037	-0.010	31.968	0.001	0.001	0.000	0.000	0.000	0.000
353	A	342	SER	0	-0.004	-0.021	31.807	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	343	GLY	0	0.023	-0.008	30.096	0.002	0.002	0.000	0.000	0.000	0.000
355	A	344	GLY	0	0.081	0.039	29.225	0.000	0.000	0.000	0.000	0.000	0.000
356	A	345	SER	0	-0.021	-0.043	27.097	0.000	0.000	0.000	0.000	0.000	0.000
357	A	346	ASP	-1	-0.842	-0.888	23.842	-0.030	-0.030	0.000	0.000	0.000	0.000
358	A	347	ALA	0	-0.035	-0.013	23.024	0.001	0.001	0.000	0.000	0.000	0.000
359	A	348	SER	0	0.034	0.021	22.907	0.005	0.005	0.000	0.000	0.000	0.000
360	A	349	PRO	0	0.009	0.016	24.932	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	350	ILE	0	-0.028	-0.007	26.885	0.005	0.005	0.000	0.000	0.000	0.000
362	A	351	VAL	0	-0.013	-0.001	29.442	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	352	LEU	0	0.011	-0.003	32.110	0.002	0.002	0.000	0.000	0.000	0.000
364	A	353	PRO	0	0.015	0.006	34.275	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	354	LEU	0	0.040	-0.007	37.225	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	355	ARG	1	0.878	0.929	40.614	-0.011	-0.011	0.000	0.000	0.000	0.000
367	A	356	ALA	0	-0.005	0.003	38.428	0.001	0.001	0.000	0.000	0.000	0.000
368	A	357	LEU	0	0.003	0.014	37.724	0.001	0.001	0.000	0.000	0.000	0.000
369	A	358	GLY	0	0.045	0.014	35.906	0.000	0.000	0.000	0.000	0.000	0.000
370	A	359	LYS	1	0.865	0.927	36.289	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	360	GLU	-1	-0.766	-0.845	30.167	0.012	0.012	0.000	0.000	0.000	0.000
372	A	361	PHE	0	0.009	0.008	31.471	0.003	0.003	0.000	0.000	0.000	0.000
373	A	362	HIS	0	-0.059	-0.014	27.687	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	363	ARG	1	0.939	0.977	25.321	-0.027	-0.027	0.000	0.000	0.000	0.000
375	A	364	THR	0	0.012	0.006	23.470	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	365	LEU	0	-0.067	-0.025	24.302	0.007	0.007	0.000	0.000	0.000	0.000
377	A	366	PRO	0	-0.006	-0.016	20.515	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	367	HIS	0	0.024	0.011	16.409	0.004	0.004	0.000	0.000	0.000	0.000
379	A	368	LEU	0	-0.072	-0.033	15.317	-0.009	-0.009	0.000	0.000	0.000	0.000
380	A	369	PRO	0	0.003	0.010	19.659	0.007	0.007	0.000	0.000	0.000	0.000
381	A	370	GLN	0	0.041	0.008	20.988	0.003	0.003	0.000	0.000	0.000	0.000
382	A	371	HIS	0	-0.029	-0.015	22.212	0.008	0.008	0.000	0.000	0.000	0.000
383	A	372	PRO	0	0.061	0.017	17.703	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	373	THR	0	-0.074	-0.027	17.959	-0.009	-0.009	0.000	0.000	0.000	0.000
385	A	374	VAL	0	-0.009	-0.001	13.616	-0.015	-0.015	0.000	0.000	0.000	0.000
386	A	375	LEU	0	-0.012	-0.004	17.046	0.013	0.013	0.000	0.000	0.000	0.000
387	A	376	SER	0	-0.007	-0.034	15.004	-0.017	-0.017	0.000	0.000	0.000	0.000
388	A	377	ALA	0	-0.003	0.026	16.783	0.003	0.003	0.000	0.000	0.000	0.000
389	A	378	PRO	0	-0.010	-0.009	16.779	0.004	0.004	0.000	0.000	0.000	0.000
390	A	379	LYS	1	0.894	0.932	17.306	-0.046	-0.046	0.000	0.000	0.000	0.000
391	A	380	ALA	0	-0.001	0.017	18.595	0.006	0.006	0.000	0.000	0.000	0.000
392	A	381	ARG	1	0.770	0.844	10.727	-0.203	-0.203	0.000	0.000	0.000	0.000
393	A	382	TYR	0	-0.031	-0.011	13.544	-0.009	-0.009	0.000	0.000	0.000	0.000
394	A	383	ILE	0	-0.005	-0.006	9.829	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	384	LEU	0	-0.019	-0.005	14.030	-0.009	-0.009	0.000	0.000	0.000	0.000
396	A	385	SER	0	-0.006	-0.022	15.671	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	386	TRP	0	0.041	0.009	17.628	0.001	0.001	0.000	0.000	0.000	0.000
398	A	387	TRP	0	0.014	-0.017	15.584	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	388	GLU	-1	-0.910	-0.943	22.265	-0.057	-0.057	0.000	0.000	0.000	0.000
400	A	389	ASN	0	-0.022	-0.033	25.566	0.003	0.003	0.000	0.000	0.000	0.000
401	A	390	GLU	-1	-0.749	-0.821	20.983	-0.078	-0.078	0.000	0.000	0.000	0.000
402	A	391	ILE	0	0.005	-0.009	20.724	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	392	ARG	1	0.785	0.878	16.520	0.099	0.099	0.000	0.000	0.000	0.000
404	A	393	ILE	0	0.039	0.015	16.717	0.000	0.000	0.000	0.000	0.000	0.000
405	A	394	TRP	0	-0.030	-0.024	11.683	-0.014	-0.014	0.000	0.000	0.000	0.000
406	A	395	HIS	0	-0.002	-0.002	13.131	0.018	0.018	0.000	0.000	0.000	0.000
407	A	396	LEU	0	-0.029	-0.021	7.881	-0.019	-0.019	0.000	0.000	0.000	0.000
408	A	397	LEU	0	-0.034	-0.008	10.244	0.015	0.015	0.000	0.000	0.000	0.000
409	A	398	ASN	0	0.045	0.028	10.712	0.086	0.086	0.000	0.000	0.000	0.000
410	A	415	LYS	1	0.978	0.974	8.459	-0.089	-0.089	0.000	0.000	0.000	0.000
411	A	416	ASN	0	0.084	0.040	4.501	-0.013	0.107	-0.001	-0.005	-0.113	0.000
412	A	417	ARG	1	0.935	0.978	5.299	0.122	0.122	0.000	0.000	0.000	0.000
413	A	418	LYS	1	0.981	0.994	9.156	0.002	0.002	0.000	0.000	0.000	0.000
414	A	419	PHE	0	-0.026	-0.012	12.698	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	420	LEU	0	0.013	0.008	14.734	0.007	0.007	0.000	0.000	0.000	0.000
416	A	421	ALA	0	0.038	0.013	17.885	0.005	0.005	0.000	0.000	0.000	0.000
417	A	422	GLN	0	-0.040	-0.029	19.361	-0.007	-0.007	0.000	0.000	0.000	0.000
418	A	423	VAL	0	-0.005	0.000	21.495	0.004	0.004	0.000	0.000	0.000	0.000
419	A	424	LEU	0	-0.006	0.007	24.526	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	425	ILE	0	-0.011	-0.005	26.841	0.004	0.004	0.000	0.000	0.000	0.000
421	A	426	LYS	1	0.959	0.974	29.346	0.029	0.029	0.000	0.000	0.000	0.000
422	A	427	GLY	0	0.075	0.022	32.497	0.002	0.002	0.000	0.000	0.000	0.000
423	A	428	ALA	0	0.006	0.016	33.601	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	429	SER	0	-0.041	-0.025	33.123	0.000	0.000	0.000	0.000	0.000	0.000
425	A	430	HIS	0	-0.050	-0.008	27.632	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	431	ILE	0	-0.042	-0.021	25.034	0.004	0.004	0.000	0.000	0.000	0.000
427	A	432	THR	0	-0.035	-0.028	27.440	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	433	SER	0	-0.055	-0.029	26.233	0.003	0.003	0.000	0.000	0.000	0.000
429	A	434	ALA	0	-0.010	-0.002	23.528	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	435	SER	0	0.001	0.005	24.191	0.003	0.003	0.000	0.000	0.000	0.000
431	A	436	ILE	0	0.002	0.000	20.067	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	437	SER	0	0.011	0.003	23.508	0.002	0.002	0.000	0.000	0.000	0.000
433	A	438	GLU	-1	-0.810	-0.932	21.896	0.042	0.042	0.000	0.000	0.000	0.000
434	A	439	ASP	-1	-0.762	-0.842	21.176	0.027	0.027	0.000	0.000	0.000	0.000
435	A	440	GLY	0	-0.011	-0.010	21.253	0.000	0.000	0.000	0.000	0.000	0.000
436	A	441	THR	0	-0.010	-0.016	22.085	-0.005	-0.005	0.000	0.000	0.000	0.000
437	A	442	LEU	0	-0.008	0.013	25.583	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	443	LEU	0	0.002	0.004	23.060	0.000	0.000	0.000	0.000	0.000	0.000
439	A	444	ALA	0	0.011	0.002	26.223	0.000	0.000	0.000	0.000	0.000	0.000
440	A	445	ALA	0	0.005	-0.005	26.732	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	446	SER	0	-0.032	-0.007	28.455	0.002	0.002	0.000	0.000	0.000	0.000
442	A	447	THR	0	0.054	0.035	30.016	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	448	PRO	0	0.074	0.020	32.649	0.002	0.002	0.000	0.000	0.000	0.000
444	A	449	THR	0	-0.027	-0.023	35.879	0.001	0.001	0.000	0.000	0.000	0.000
445	A	450	ASP	-1	-0.870	-0.901	34.586	-0.011	-0.011	0.000	0.000	0.000	0.000
446	A	451	VAL	0	0.005	-0.002	32.906	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	452	LYS	1	0.832	0.911	31.145	0.011	0.011	0.000	0.000	0.000	0.000
448	A	453	VAL	0	0.070	0.022	30.563	0.000	0.000	0.000	0.000	0.000	0.000
449	A	454	PHE	0	-0.061	-0.039	27.645	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	455	HIS	0	0.008	-0.005	28.856	0.001	0.001	0.000	0.000	0.000	0.000
451	A	456	LEU	0	-0.052	-0.033	22.291	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	457	ASP	-1	-0.755	-0.882	26.129	0.015	0.015	0.000	0.000	0.000	0.000
453	A	458	PRO	0	-0.052	-0.031	21.854	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	459	ALA	0	0.009	0.005	23.404	0.000	0.000	0.000	0.000	0.000	0.000
455	A	460	ALA	0	-0.007	0.012	26.130	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	461	ALA	0	0.007	0.010	24.644	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	462	GLN	0	-0.028	-0.022	25.297	0.000	0.000	0.000	0.000	0.000	0.000
458	A	463	ARG	1	1.015	0.990	25.597	0.021	0.021	0.000	0.000	0.000	0.000
459	A	464	ASN	0	-0.013	-0.001	23.872	0.001	0.001	0.000	0.000	0.000	0.000
460	A	465	GLY	0	-0.001	0.005	21.154	-0.007	-0.007	0.000	0.000	0.000	0.000
461	A	466	GLN	0	-0.045	-0.027	20.188	0.006	0.006	0.000	0.000	0.000	0.000
462	A	467	LEU	0	0.024	0.007	20.946	0.003	0.003	0.000	0.000	0.000	0.000
463	A	468	TYR	0	-0.029	-0.014	23.617	-0.004	-0.004	0.000	0.000	0.000	0.000
464	A	469	ILE	0	-0.050	-0.016	23.732	0.003	0.003	0.000	0.000	0.000	0.000
465	A	470	LYS	1	1.014	1.017	27.837	0.002	0.002	0.000	0.000	0.000	0.000
466	A	471	LYS	1	0.923	0.955	31.006	0.008	0.008	0.000	0.000	0.000	0.000
467	A	472	VAL	0	0.002	0.004	32.316	0.001	0.001	0.000	0.000	0.000	0.000
468	A	473	ASN	0	-0.035	-0.017	34.801	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	474	MET	0	0.045	0.024	35.847	0.001	0.001	0.000	0.000	0.000	0.000
470	A	475	THR	0	-0.006	0.011	38.405	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	476	GLY	0	0.008	-0.025	40.779	0.001	0.001	0.000	0.000	0.000	0.000
472	A	477	THR	0	-0.020	-0.032	41.795	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	478	GLY	0	0.023	0.027	40.804	0.000	0.000	0.000	0.000	0.000	0.000
474	A	479	LEU	0	-0.065	-0.026	40.630	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	480	GLY	0	-0.009	0.010	36.552	0.000	0.000	0.000	0.000	0.000	0.000
476	A	481	ALA	0	-0.017	-0.027	33.187	0.002	0.002	0.000	0.000	0.000	0.000
477	A	482	THR	0	0.000	0.014	32.255	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	483	ARG	1	0.909	0.958	25.678	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	484	VAL	0	0.009	-0.001	28.178	0.001	0.001	0.000	0.000	0.000	0.000
480	A	485	GLN	0	-0.041	-0.025	25.641	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	486	ILE	0	-0.009	0.002	26.486	0.000	0.000	0.000	0.000	0.000	0.000
482	A	487	SER	0	-0.043	-0.032	28.295	0.001	0.001	0.000	0.000	0.000	0.000
483	A	488	PRO	0	0.056	0.015	27.456	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	489	ASP	-1	-0.763	-0.844	28.315	0.023	0.023	0.000	0.000	0.000	0.000
485	A	490	LYS	1	0.819	0.883	27.485	-0.023	-0.023	0.000	0.000	0.000	0.000
486	A	491	ARG	1	0.828	0.895	30.859	-0.022	-0.022	0.000	0.000	0.000	0.000
487	A	492	TRP	0	0.011	0.005	33.340	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	493	ILE	0	0.015	0.022	31.552	0.000	0.000	0.000	0.000	0.000	0.000
489	A	494	CYS	0	-0.066	-0.033	32.725	0.000	0.000	0.000	0.000	0.000	0.000
490	A	495	TRP	0	0.053	0.000	32.628	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	496	ALA	0	0.023	0.019	33.929	0.001	0.001	0.000	0.000	0.000	0.000
492	A	497	GLU	-1	-0.789	-0.862	35.460	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	498	GLU	-1	-0.733	-0.866	37.559	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	499	GLY	0	0.057	0.042	35.853	0.000	0.000	0.000	0.000	0.000	0.000
495	A	500	SER	0	0.019	0.012	36.915	0.002	0.002	0.000	0.000	0.000	0.000
496	A	501	LYS	1	0.759	0.859	39.890	0.001	0.001	0.000	0.000	0.000	0.000
497	A	502	VAL	0	0.028	0.024	37.112	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	503	MET	0	-0.008	0.022	38.058	0.000	0.000	0.000	0.000	0.000	0.000
499	A	504	ILE	0	0.021	0.000	36.633	0.001	0.001	0.000	0.000	0.000	0.000
500	A	505	SER	0	0.018	0.007	37.215	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	506	ARG	1	0.846	0.932	37.084	-0.013	-0.013	0.000	0.000	0.000	0.000
502	A	507	VAL	0	-0.015	-0.019	33.133	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	508	HIS	0	-0.030	-0.026	36.353	0.002	0.002	0.000	0.000	0.000	0.000
504	A	509	ALA	0	0.014	-0.001	34.931	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	510	THR	0	-0.028	-0.012	36.763	0.000	0.000	0.000	0.000	0.000	0.000
506	A	511	GLU	-1	-0.899	-0.950	36.529	0.019	0.019	0.000	0.000	0.000	0.000
507	A	512	SER	0	-0.032	-0.018	38.411	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	513	ALA	0	0.035	0.009	38.629	0.001	0.001	0.000	0.000	0.000	0.000
509	A	514	ASP	-1	-0.928	-0.955	36.606	0.006	0.006	0.000	0.000	0.000	0.000
510	A	515	GLY	0	0.002	0.023	34.035	0.001	0.001	0.000	0.000	0.000	0.000
511	A	516	ILE	0	-0.023	-0.021	32.300	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	517	SER	0	-0.019	-0.008	34.041	-0.002	-0.002	0.000	0.000	0.000	0.000
513	A	518	TYR	0	-0.010	-0.004	29.253	0.002	0.002	0.000	0.000	0.000	0.000
514	A	519	THR	0	-0.017	-0.011	35.588	-0.002	-0.002	0.000	0.000	0.000	0.000
515	A	520	VAL	0	0.004	-0.001	35.346	0.001	0.001	0.000	0.000	0.000	0.000
516	A	521	SER	0	-0.010	0.013	38.425	0.000	0.000	0.000	0.000	0.000	0.000
517	A	522	VAL	0	0.048	0.026	40.699	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	523	PRO	0	0.004	0.000	40.433	0.001	0.001	0.000	0.000	0.000	0.000
519	A	524	HIS	0	-0.054	-0.014	41.674	0.000	0.000	0.000	0.000	0.000	0.000
520	A	525	LYS	1	0.920	0.957	41.918	-0.006	-0.006	0.000	0.000	0.000	0.000
521	A	526	LEU	0	0.023	0.001	39.088	0.001	0.001	0.000	0.000	0.000	0.000
522	A	527	HIS	0	0.005	0.000	42.697	0.000	0.000	0.000	0.000	0.000	0.000
523	A	528	ARG	1	0.780	0.876	39.202	-0.009	-0.009	0.000	0.000	0.000	0.000
524	A	529	LEU	0	-0.025	-0.014	43.803	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	530	ARG	1	0.958	0.977	45.736	-0.008	-0.008	0.000	0.000	0.000	0.000
526	A	531	ARG	1	0.892	0.957	42.280	-0.015	-0.015	0.000	0.000	0.000	0.000
527	A	532	GLN	0	0.043	0.019	47.811	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	533	ILE	0	-0.010	0.001	45.468	0.001	0.001	0.000	0.000	0.000	0.000
529	A	534	PRO	0	0.014	0.004	49.841	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	535	LYS	1	1.020	0.998	51.795	-0.007	-0.007	0.000	0.000	0.000	0.000
531	A	536	HIS	0	0.091	0.044	53.421	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	537	ILE	0	-0.031	-0.018	47.590	0.000	0.000	0.000	0.000	0.000	0.000
533	A	538	LEU	0	-0.048	-0.027	47.628	0.000	0.000	0.000	0.000	0.000	0.000
534	A	539	LEU	0	0.015	0.002	49.274	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	540	GLY	0	0.074	0.038	49.982	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	541	GLY	0	-0.049	-0.018	46.260	0.000	0.000	0.000	0.000	0.000	0.000
537	A	542	LEU	0	0.007	-0.011	40.031	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	543	GLY	0	-0.053	-0.014	43.669	0.000	0.000	0.000	0.000	0.000	0.000
539	A	544	SER	0	-0.073	-0.061	44.000	0.001	0.001	0.000	0.000	0.000	0.000
540	A	545	TYR	0	0.002	-0.036	35.178	0.000	0.000	0.000	0.000	0.000	0.000
541	A	546	ASP	-1	-0.883	-0.946	38.260	0.009	0.009	0.000	0.000	0.000	0.000
542	A	547	ARG	1	0.796	0.881	38.725	-0.009	-0.009	0.000	0.000	0.000	0.000
543	A	548	ASN	0	-0.009	-0.001	34.744	0.000	0.000	0.000	0.000	0.000	0.000
544	A	549	VAL	0	-0.019	-0.019	33.230	0.002	0.002	0.000	0.000	0.000	0.000
545	A	550	SER	0	0.019	-0.011	30.232	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	551	GLN	0	-0.055	-0.026	27.350	-0.001	-0.001	0.000	0.000	0.000	0.000
547	A	552	ILE	0	-0.009	-0.015	29.509	0.000	0.000	0.000	0.000	0.000	0.000
548	A	553	ALA	0	0.006	0.015	29.209	0.001	0.001	0.000	0.000	0.000	0.000
549	A	554	PHE	0	0.013	-0.003	29.914	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	555	SER	0	-0.023	-0.032	30.111	0.002	0.002	0.000	0.000	0.000	0.000
551	A	556	ALA	0	0.071	0.027	28.928	-0.001	-0.001	0.000	0.000	0.000	0.000
552	A	557	ASP	-1	-0.736	-0.823	30.077	0.031	0.031	0.000	0.000	0.000	0.000
553	A	558	SER	0	-0.047	-0.023	31.779	-0.002	-0.002	0.000	0.000	0.000	0.000
554	A	559	ARG	1	0.904	0.957	33.707	-0.025	-0.025	0.000	0.000	0.000	0.000
555	A	560	MET	0	-0.035	-0.018	35.638	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	561	LEU	0	-0.010	0.007	34.096	0.001	0.001	0.000	0.000	0.000	0.000
557	A	562	SER	0	-0.038	-0.034	34.047	0.000	0.000	0.000	0.000	0.000	0.000
558	A	563	VAL	0	0.009	0.003	33.676	0.000	0.000	0.000	0.000	0.000	0.000
559	A	564	ALA	0	0.026	0.018	33.228	0.001	0.001	0.000	0.000	0.000	0.000
560	A	565	ASP	-1	-0.732	-0.846	34.033	0.012	0.012	0.000	0.000	0.000	0.000
561	A	566	LEU	0	0.011	0.015	32.537	0.002	0.002	0.000	0.000	0.000	0.000
562	A	567	ALA	0	0.000	0.006	35.509	0.001	0.001	0.000	0.000	0.000	0.000
563	A	568	GLY	0	-0.007	0.002	36.673	0.001	0.001	0.000	0.000	0.000	0.000
564	A	569	TYR	0	-0.070	-0.042	37.733	0.001	0.001	0.000	0.000	0.000	0.000
565	A	570	ILE	0	0.071	0.037	35.866	0.000	0.000	0.000	0.000	0.000	0.000
566	A	571	ASP	-1	-0.812	-0.894	38.038	0.014	0.014	0.000	0.000	0.000	0.000
567	A	572	THR	0	0.073	0.027	37.669	0.001	0.001	0.000	0.000	0.000	0.000
568	A	573	TRP	0	-0.032	-0.029	37.809	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	574	VAL	0	0.048	0.012	39.520	0.001	0.001	0.000	0.000	0.000	0.000
570	A	575	LEU	0	0.021	0.032	38.428	-0.002	-0.002	0.000	0.000	0.000	0.000
571	A	576	ARG	1	0.872	0.937	41.519	-0.017	-0.017	0.000	0.000	0.000	0.000
572	A	577	GLY	0	0.052	0.019	44.508	0.000	0.000	0.000	0.000	0.000	0.000
573	A	578	PRO	0	0.045	0.033	45.190	0.000	0.000	0.000	0.000	0.000	0.000
574	A	610	ALA	0	-0.001	-0.018	44.322	0.000	0.000	0.000	0.000	0.000	0.000
575	A	611	GLY	0	0.049	0.023	45.737	0.000	0.000	0.000	0.000	0.000	0.000
576	A	612	GLU	-1	-0.853	-0.892	40.958	0.018	0.018	0.000	0.000	0.000	0.000
577	A	613	ARG	1	0.990	0.988	44.407	-0.014	-0.014	0.000	0.000	0.000	0.000
578	A	614	TRP	0	0.009	0.017	36.501	0.001	0.001	0.000	0.000	0.000	0.000
579	A	615	ALA	0	-0.047	-0.026	42.963	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	616	ARG	1	0.811	0.908	42.606	-0.014	-0.014	0.000	0.000	0.000	0.000
581	A	617	ASN	0	0.006	-0.013	41.735	0.000	0.000	0.000	0.000	0.000	0.000
582	A	618	PRO	0	-0.002	-0.005	44.137	0.000	0.000	0.000	0.000	0.000	0.000
583	A	619	LYS	1	0.985	0.999	45.206	-0.020	-0.020	0.000	0.000	0.000	0.000
584	A	620	ALA	0	-0.012	-0.001	43.155	0.000	0.000	0.000	0.000	0.000	0.000
585	A	621	ALA	0	-0.026	-0.029	43.730	0.000	0.000	0.000	0.000	0.000	0.000
586	A	622	MET	0	-0.027	0.003	45.924	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	623	ILE	0	-0.020	0.013	39.183	0.001	0.001	0.000	0.000	0.000	0.000
588	A	624	PRO	0	-0.021	-0.003	40.602	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	625	LYS	1	0.829	0.917	40.635	-0.017	-0.017	0.000	0.000	0.000	0.000
590	A	626	LEU	0	0.018	0.016	34.389	0.001	0.001	0.000	0.000	0.000	0.000
591	A	627	SER	0	-0.010	-0.010	37.865	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	628	ALA	0	-0.030	-0.017	34.266	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	629	ALA	0	0.041	0.036	32.550	0.001	0.001	0.000	0.000	0.000	0.000
594	A	630	PRO	0	0.011	0.003	31.055	0.003	0.003	0.000	0.000	0.000	0.000
595	A	631	VAL	0	0.009	0.004	25.926	-0.003	-0.003	0.000	0.000	0.000	0.000
596	A	632	VAL	0	-0.026	-0.014	23.972	-0.001	-0.001	0.000	0.000	0.000	0.000
597	A	633	LEU	0	0.002	-0.005	26.782	0.000	0.000	0.000	0.000	0.000	0.000
598	A	634	SER	0	-0.019	-0.006	25.782	0.000	0.000	0.000	0.000	0.000	0.000
599	A	635	PHE	0	0.012	0.006	28.147	0.001	0.001	0.000	0.000	0.000	0.000
600	A	636	SER	0	0.042	0.018	28.190	0.003	0.003	0.000	0.000	0.000	0.000
601	A	637	PRO	0	-0.050	-0.027	25.422	-0.003	-0.003	0.000	0.000	0.000	0.000
602	A	638	THR	0	-0.032	-0.007	28.686	0.002	0.002	0.000	0.000	0.000	0.000
603	A	639	PRO	0	-0.013	-0.011	30.802	-0.002	-0.002	0.000	0.000	0.000	0.000
604	A	640	ARG	1	0.783	0.858	34.435	-0.036	-0.036	0.000	0.000	0.000	0.000
605	A	641	ASP	-1	-0.858	-0.926	37.259	0.040	0.040	0.000	0.000	0.000	0.000
606	A	642	ASP	-1	-0.861	-0.903	40.312	0.032	0.032	0.000	0.000	0.000	0.000
607	A	643	GLY	0	-0.006	-0.001	40.289	-0.002	-0.002	0.000	0.000	0.000	0.000
608	A	644	ASP	-1	-0.809	-0.896	39.894	0.028	0.028	0.000	0.000	0.000	0.000
609	A	645	TYR	0	-0.051	-0.079	34.621	0.001	0.001	0.000	0.000	0.000	0.000
610	A	646	ASP	-1	-0.792	-0.891	32.770	0.041	0.041	0.000	0.000	0.000	0.000
611	A	647	LEU	0	-0.058	-0.020	31.879	0.001	0.001	0.000	0.000	0.000	0.000
612	A	648	LEU	0	-0.009	0.005	27.121	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	649	VAL	0	0.000	-0.021	30.138	-0.002	-0.002	0.000	0.000	0.000	0.000
614	A	650	VAL	0	0.012	0.020	26.132	0.003	0.003	0.000	0.000	0.000	0.000
615	A	651	THR	0	-0.018	-0.019	29.087	-0.003	-0.003	0.000	0.000	0.000	0.000
616	A	652	THR	0	0.034	0.019	29.388	0.003	0.003	0.000	0.000	0.000	0.000
617	A	653	LEU	0	-0.027	-0.018	30.470	0.001	0.001	0.000	0.000	0.000	0.000
618	A	654	LYS	1	0.765	0.895	24.718	-0.062	-0.062	0.000	0.000	0.000	0.000
619	A	655	GLN	0	-0.015	0.006	29.927	0.002	0.002	0.000	0.000	0.000	0.000
620	A	656	LEU	0	0.033	0.015	28.020	0.000	0.000	0.000	0.000	0.000	0.000
621	A	657	LEU	0	-0.056	-0.023	31.167	-0.001	-0.001	0.000	0.000	0.000	0.000
622	A	658	ILE	0	0.059	0.032	30.981	0.001	0.001	0.000	0.000	0.000	0.000
623	A	659	PHE	0	-0.012	-0.013	34.212	-0.002	-0.002	0.000	0.000	0.000	0.000
624	A	660	ASN	0	0.020	0.006	36.443	0.001	0.001	0.000	0.000	0.000	0.000
625	A	661	PRO	0	-0.002	-0.001	37.137	-0.002	-0.002	0.000	0.000	0.000	0.000
626	A	662	LEU	0	-0.011	0.001	40.025	-0.002	-0.002	0.000	0.000	0.000	0.000
627	A	663	ARG	1	0.889	0.932	41.397	-0.031	-0.031	0.000	0.000	0.000	0.000
628	A	664	GLY	0	-0.009	-0.002	42.898	-0.001	-0.001	0.000	0.000	0.000	0.000
629	A	665	MET	0	-0.049	-0.025	42.376	-0.001	-0.001	0.000	0.000	0.000	0.000
630	A	666	LEU	0	-0.039	-0.018	37.598	0.001	0.001	0.000	0.000	0.000	0.000
631	A	667	SER	0	0.025	0.020	36.565	0.000	0.000	0.000	0.000	0.000	0.000
632	A	668	GLU	-1	-0.827	-0.941	39.189	0.032	0.032	0.000	0.000	0.000	0.000
633	A	669	TRP	0	-0.020	-0.014	31.088	-0.001	-0.001	0.000	0.000	0.000	0.000
634	A	670	SER	0	0.025	-0.001	34.983	0.001	0.001	0.000	0.000	0.000	0.000
635	A	671	ARG	1	0.912	0.969	36.968	-0.029	-0.029	0.000	0.000	0.000	0.000
636	A	672	ARG	1	0.856	0.909	37.098	-0.044	-0.044	0.000	0.000	0.000	0.000
637	A	673	ASN	0	-0.048	-0.020	34.053	0.001	0.001	0.000	0.000	0.000	0.000
638	A	674	THR	0	0.050	0.025	35.396	0.001	0.001	0.000	0.000	0.000	0.000
639	A	675	TYR	0	0.044	0.005	32.820	0.002	0.002	0.000	0.000	0.000	0.000
640	A	676	PRO	0	-0.006	-0.017	34.705	0.002	0.002	0.000	0.000	0.000	0.000
641	A	677	LYS	1	0.884	0.948	35.320	-0.041	-0.041	0.000	0.000	0.000	0.000
642	A	678	LEU	0	-0.034	0.004	30.138	0.004	0.004	0.000	0.000	0.000	0.000
643	A	679	PRO	0	0.020	0.010	27.286	-0.002	-0.002	0.000	0.000	0.000	0.000
644	A	680	GLU	-1	-0.792	-0.890	29.408	0.048	0.048	0.000	0.000	0.000	0.000
645	A	681	PRO	0	-0.019	-0.019	25.204	-0.002	-0.002	0.000	0.000	0.000	0.000
646	A	682	PHE	0	0.011	0.011	24.134	-0.001	-0.001	0.000	0.000	0.000	0.000
647	A	683	ARG	1	0.812	0.903	26.630	-0.053	-0.053	0.000	0.000	0.000	0.000
648	A	684	ASP	-1	-0.779	-0.840	26.814	0.047	0.047	0.000	0.000	0.000	0.000
649	A	685	THR	0	0.031	0.006	27.374	0.002	0.002	0.000	0.000	0.000	0.000
650	A	686	ARG	1	0.809	0.875	26.864	-0.052	-0.052	0.000	0.000	0.000	0.000
651	A	687	ASP	-1	-0.867	-0.893	21.793	0.081	0.081	0.000	0.000	0.000	0.000
652	A	688	GLN	0	-0.046	-0.036	23.985	0.000	0.000	0.000	0.000	0.000	0.000
653	A	689	VAL	0	0.020	0.006	22.026	0.003	0.003	0.000	0.000	0.000	0.000
654	A	690	LYS	1	0.804	0.902	17.744	-0.019	-0.019	0.000	0.000	0.000	0.000
655	A	691	GLY	0	-0.001	-0.001	19.843	-0.009	-0.009	0.000	0.000	0.000	0.000
656	A	692	ILE	0	-0.039	-0.017	20.658	0.007	0.007	0.000	0.000	0.000	0.000
657	A	693	VAL	0	-0.012	-0.009	15.913	-0.007	-0.007	0.000	0.000	0.000	0.000
658	A	694	TRP	0	0.020	0.001	19.337	0.009	0.009	0.000	0.000	0.000	0.000
659	A	695	GLN	0	-0.029	-0.023	18.150	0.004	0.004	0.000	0.000	0.000	0.000
660	A	696	GLY	0	0.047	0.026	21.663	0.001	0.001	0.000	0.000	0.000	0.000
661	A	697	GLN	0	0.028	0.004	25.297	-0.006	-0.006	0.000	0.000	0.000	0.000
662	A	698	ARG	1	0.884	0.946	22.303	-0.108	-0.108	0.000	0.000	0.000	0.000
663	A	699	ALA	0	-0.017	0.002	22.781	-0.002	-0.002	0.000	0.000	0.000	0.000
664	A	700	TRP	0	0.012	-0.009	16.317	0.008	0.008	0.000	0.000	0.000	0.000
665	A	701	PHE	0	0.020	-0.003	19.972	-0.013	-0.013	0.000	0.000	0.000	0.000
666	A	702	TYR	0	0.049	0.034	16.197	0.008	0.008	0.000	0.000	0.000	0.000
667	A	703	GLY	0	0.093	0.059	18.204	-0.017	-0.017	0.000	0.000	0.000	0.000
668	A	704	VAL	0	-0.026	-0.016	16.914	0.007	0.007	0.000	0.000	0.000	0.000
669	A	705	ALA	0	-0.009	-0.012	15.807	0.007	0.007	0.000	0.000	0.000	0.000
670	A	706	SER	0	-0.029	-0.039	17.034	0.015	0.015	0.000	0.000	0.000	0.000
671	A	707	LEU	0	0.008	0.008	13.493	-0.007	-0.007	0.000	0.000	0.000	0.000
672	A	708	PHE	0	0.013	0.003	17.267	0.011	0.011	0.000	0.000	0.000	0.000
673	A	709	MET	0	-0.009	0.007	19.541	0.001	0.001	0.000	0.000	0.000	0.000
674	A	710	PHE	0	-0.004	-0.016	21.336	-0.003	-0.003	0.000	0.000	0.000	0.000
675	A	711	ASP	-1	-0.755	-0.863	24.931	0.085	0.085	0.000	0.000	0.000	0.000
676	A	712	LEU	0	-0.024	-0.019	26.853	-0.004	-0.004	0.000	0.000	0.000	0.000
677	A	713	SER	0	-0.027	-0.015	29.447	-0.005	-0.005	0.000	0.000	0.000	0.000
678	A	714	GLN	0	-0.035	-0.009	30.473	-0.002	-0.002	0.000	0.000	0.000	0.000
679	A	715	ASP	-1	-0.759	-0.826	32.489	0.047	0.047	0.000	0.000	0.000	0.000
680	A	716	PHE	0	-0.041	-0.028	28.441	0.004	0.004	0.000	0.000	0.000	0.000
681	A	717	SER	0	-0.013	-0.001	33.480	-0.002	-0.002	0.000	0.000	0.000	0.000
682	A	824	ALA	0	-0.001	-0.011	28.124	-0.002	-0.002	0.000	0.000	0.000	0.000
683	A	825	LYS	1	0.935	0.952	27.362	-0.064	-0.064	0.000	0.000	0.000	0.000
684	A	826	TRP	0	-0.028	0.001	24.485	0.002	0.002	0.000	0.000	0.000	0.000
685	A	827	TRP	0	0.006	-0.004	20.653	0.006	0.006	0.000	0.000	0.000	0.000
686	A	828	HIS	0	-0.008	-0.013	19.516	-0.002	-0.002	0.000	0.000	0.000	0.000
687	A	829	THR	0	0.007	-0.009	14.475	0.006	0.006	0.000	0.000	0.000	0.000
688	A	830	TYR	0	0.036	0.001	16.773	-0.016	-0.016	0.000	0.000	0.000	0.000
689	A	831	GLN	0	0.005	0.042	10.238	-0.117	-0.117	0.000	0.000	0.000	0.000
690	A	832	PHE	0	-0.017	-0.012	8.085	0.054	0.054	0.000	0.000	0.000	0.000
691	A	833	ARG	1	0.954	0.982	10.707	-0.339	-0.339	0.000	0.000	0.000	0.000
692	A	834	PRO	0	-0.074	-0.023	11.733	0.027	0.027	0.000	0.000	0.000	0.000
693	A	835	ILE	0	0.013	-0.025	12.115	-0.027	-0.027	0.000	0.000	0.000	0.000
694	A	836	MET	0	-0.053	-0.025	13.020	-0.017	-0.017	0.000	0.000	0.000	0.000
695	A	837	GLY	0	0.050	0.001	13.363	0.010	0.010	0.000	0.000	0.000	0.000
696	A	838	ILE	0	-0.026	0.002	11.829	-0.017	-0.017	0.000	0.000	0.000	0.000
697	A	839	VAL	0	-0.020	-0.001	12.933	0.009	0.009	0.000	0.000	0.000	0.000
698	A	840	PRO	0	0.056	0.028	13.336	-0.006	-0.006	0.000	0.000	0.000	0.000
699	A	841	ILE	0	-0.074	-0.032	10.163	-0.023	-0.023	0.000	0.000	0.000	0.000
700	A	842	GLU	-1	-0.805	-0.890	14.585	0.088	0.088	0.000	0.000	0.000	0.000
701	A	843	GLY	0	0.031	0.034	15.579	0.001	0.001	0.000	0.000	0.000	0.000
702	A	855	ILE	0	-0.016	-0.022	22.107	-0.003	-0.003	0.000	0.000	0.000	0.000
703	A	856	PRO	0	0.012	0.028	21.608	0.008	0.008	0.000	0.000	0.000	0.000
704	A	857	PRO	0	0.051	0.026	16.761	0.000	0.000	0.000	0.000	0.000	0.000
705	A	858	LEU	0	-0.011	-0.001	15.233	-0.015	-0.015	0.000	0.000	0.000	0.000
706	A	859	GLU	-1	-0.697	-0.775	10.554	0.297	0.297	0.000	0.000	0.000	0.000
707	A	860	VAL	0	-0.001	-0.011	10.464	-0.030	-0.030	0.000	0.000	0.000	0.000
708	A	861	ALA	0	-0.023	-0.006	8.541	-0.043	-0.043	0.000	0.000	0.000	0.000
709	A	862	LEU	0	0.019	0.013	7.722	0.061	0.061	0.000	0.000	0.000	0.000
710	A	863	ILE	0	0.003	0.006	7.418	-0.115	-0.115	0.000	0.000	0.000	0.000
711	A	864	GLU	-1	-0.688	-0.794	7.765	0.522	0.522	0.000	0.000	0.000	0.000
712	A	865	ARG	1	0.861	0.917	10.057	0.056	0.056	0.000	0.000	0.000	0.000
713	A	866	PRO	0	-0.009	-0.008	10.852	0.020	0.020	0.000	0.000	0.000	0.000
714	A	867	LEU	0	0.010	0.003	13.746	-0.030	-0.030	0.000	0.000	0.000	0.000
715	A	868	SER	0	0.007	0.014	16.011	-0.003	-0.003	0.000	0.000	0.000	0.000

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