FMO DATABASE

FMODB ID: QVQ8Y

Calculation Name: 3MI6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MI6

Chain ID: A

ChEMBL ID:

UniProt ID: Q03PP7

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	742
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-20101742.245791
FMO2-HF: Nuclear repulsion	19802271.570864
FMO2-HF: Total energy	-299470.674927
FMO2-MP2: Total energy	-300344.595035

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:2:SER)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-36.89	-28.231	9.054	-7.971	-9.739	-0.053

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.004

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	HIS	1	0.818	0.911	2.781	-16.501	-12.656	0.551	-1.946	-2.450	0.013
4	A	5	VAL	0	0.080	0.042	6.115	-0.501	-0.501	0.000	0.000	0.000	0.000
5	A	6	ASN	0	-0.024	0.001	9.393	0.019	0.019	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.795	-0.890	12.676	0.129	0.129	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.053	-0.020	14.964	-0.053	-0.053	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.071	-0.041	16.348	-0.084	-0.084	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.010	0.016	15.252	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.037	-0.026	12.578	-0.088	-0.088	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.009	0.010	10.305	0.149	0.149	0.000	0.000	0.000	0.000
12	A	13	HIS	0	0.032	0.024	6.656	0.064	0.064	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.001	0.008	4.985	0.269	0.269	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.029	-0.012	2.586	3.310	4.563	0.271	-0.575	-0.949	0.003
15	A	16	THR	0	-0.070	-0.062	2.043	-7.728	-7.822	4.912	-2.590	-2.229	-0.035
16	A	17	ASP	-1	-0.832	-0.931	4.612	0.265	0.357	-0.001	-0.004	-0.087	0.000
17	A	18	HIS	1	0.772	0.827	6.544	0.596	0.596	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.034	-0.024	7.255	0.131	0.131	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.010	-0.027	6.513	0.028	0.028	0.000	0.000	0.000	0.000
20	A	21	TYR	0	-0.040	-0.055	7.849	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.038	-0.020	9.009	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.035	0.017	11.330	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	24	GLN	0	0.002	-0.003	14.004	0.048	0.048	0.000	0.000	0.000	0.000
24	A	25	ILE	0	-0.007	0.016	16.679	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	26	MET	0	-0.014	0.006	19.261	0.047	0.047	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.923	0.953	22.673	-0.112	-0.112	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.031	-0.015	25.517	0.000	0.000	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.003	0.009	23.844	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.858	-0.935	22.837	-0.060	-0.060	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.015	0.000	17.927	0.025	0.025	0.000	0.000	0.000	0.000
31	A	32	GLY	0	-0.003	-0.007	18.790	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.021	-0.007	14.289	0.074	0.074	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.042	-0.036	14.741	0.035	0.035	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.099	-0.109	11.861	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	36	TYR	0	0.066	0.028	10.635	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.034	0.021	12.052	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.001	0.012	11.303	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.872	0.976	4.976	-4.237	-4.158	-0.001	-0.004	-0.074	0.000
39	A	40	ILE	0	-0.014	0.004	9.522	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.002	-0.013	9.372	0.370	0.370	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.011	0.017	6.727	-0.228	-0.228	0.000	0.000	0.000	0.000
42	A	43	GLN	0	0.012	0.008	10.127	-0.104	-0.104	0.000	0.000	0.000	0.000
43	A	44	PRO	0	-0.043	-0.020	12.911	0.016	0.016	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.047	0.010	14.749	-0.095	-0.095	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.023	-0.005	11.962	0.077	0.077	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.027	0.003	17.831	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.023	-0.007	21.410	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.060	0.036	16.832	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	50	MET	0	-0.046	0.000	19.281	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.055	-0.032	21.938	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	52	GLN	0	-0.011	-0.002	25.359	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.941	-0.977	28.190	0.117	0.117	0.000	0.000	0.000	0.000
53	A	54	TRP	0	-0.032	-0.003	31.680	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.842	0.929	32.402	-0.072	-0.072	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.858	-0.936	35.775	0.038	0.038	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.073	-0.033	38.390	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.008	0.000	34.243	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.002	0.003	35.482	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.018	-0.002	34.296	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.078	-0.031	30.178	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	62	ASN	0	0.009	-0.012	33.626	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.833	-0.921	36.720	0.036	0.036	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.991	-0.981	36.024	0.050	0.050	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.128	-0.070	32.211	0.019	0.019	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.085	0.053	33.853	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	ASN	0	0.055	0.001	32.221	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.008	0.018	26.256	0.007	0.007	0.000	0.000	0.000	0.000
68	A	69	GLN	0	0.051	-0.005	30.289	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	70	PRO	0	-0.003	-0.001	28.332	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.000	0.007	28.418	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.009	0.002	28.445	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.042	-0.014	23.543	0.017	0.017	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.846	0.938	19.298	-0.124	-0.124	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.023	0.005	21.209	0.009	0.009	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.781	-0.844	15.794	-0.240	-0.240	0.000	0.000	0.000	0.000
76	A	77	TYR	0	-0.024	-0.034	19.394	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.008	0.022	21.966	0.008	0.008	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.057	0.033	25.500	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.014	0.015	28.794	0.007	0.007	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.014	-0.022	32.170	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.858	0.927	31.120	0.021	0.021	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.022	0.006	32.780	0.007	0.007	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.804	-0.882	27.895	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	85	PHE	0	-0.046	-0.046	31.439	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.852	0.947	25.831	0.012	0.012	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.027	-0.023	29.277	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.020	0.019	28.042	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.032	0.023	23.655	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	90	PHE	0	-0.023	-0.032	25.486	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.000	-0.018	27.732	0.013	0.013	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.030	0.021	30.119	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.043	-0.034	32.835	0.011	0.011	0.000	0.000	0.000	0.000
93	A	94	GLN	0	0.014	-0.007	36.563	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.062	0.015	38.264	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.018	-0.013	41.206	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.039	0.033	41.783	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.091	-0.046	38.117	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.976	0.973	35.773	0.049	0.049	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.028	0.012	34.254	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.000	-0.005	28.601	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.892	-0.965	29.665	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.032	0.019	23.437	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.040	-0.016	25.035	0.020	0.020	0.000	0.000	0.000	0.000
104	A	105	TYR	0	0.020	0.005	16.568	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.867	-0.885	20.752	-0.078	-0.078	0.000	0.000	0.000	0.000
106	A	107	HIS	1	0.803	0.871	17.737	0.198	0.198	0.000	0.000	0.000	0.000
107	A	108	TYR	0	-0.034	-0.052	10.232	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	109	GLN	0	-0.010	0.001	13.000	0.044	0.044	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.000	-0.011	5.152	-0.072	-0.072	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.025	-0.003	9.437	0.070	0.070	0.000	0.000	0.000	0.000
111	A	112	THR	0	0.006	-0.012	7.827	-0.368	-0.368	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.051	0.035	8.328	0.248	0.248	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.770	0.873	9.780	0.650	0.650	0.000	0.000	0.000	0.000
114	A	115	GLN	0	-0.006	0.002	12.178	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.876	0.939	15.941	0.453	0.453	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.024	-0.011	18.616	0.013	0.013	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.034	-0.031	20.623	0.013	0.013	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.034	-0.019	24.014	0.017	0.017	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.003	0.011	23.227	0.020	0.020	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.021	0.030	22.992	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.083	-0.036	18.433	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.022	-0.005	14.546	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	124	PHE	0	-0.043	-0.027	14.648	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.843	-0.949	10.208	-1.322	-1.322	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.838	-0.903	13.097	-0.548	-0.548	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.053	-0.039	13.673	0.064	0.064	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.953	-0.957	11.345	-0.914	-0.914	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.787	-0.869	10.299	-1.014	-1.014	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.882	-0.917	5.057	-1.957	-1.957	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.022	-0.002	4.919	-1.116	-0.953	-0.001	-0.006	-0.155	0.000
131	A	132	GLN	0	0.027	0.011	2.385	-6.648	-4.283	3.129	-2.493	-3.000	-0.034
132	A	133	THR	0	0.002	-0.013	6.282	0.114	0.114	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.057	-0.015	8.489	0.094	0.094	0.000	0.000	0.000	0.000
134	A	135	VAL	0	0.013	0.013	10.073	0.055	0.055	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.010	-0.012	13.414	0.059	0.059	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.002	-0.001	15.746	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	PHE	0	-0.039	-0.022	18.507	0.038	0.038	0.000	0.000	0.000	0.000
138	A	139	ASN	0	0.005	-0.011	22.535	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.740	-0.864	26.168	-0.058	-0.058	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.848	0.929	29.147	0.018	0.018	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.071	-0.016	31.569	0.004	0.004	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.020	-0.044	32.268	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.003	0.010	31.374	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.056	-0.027	27.543	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.006	0.006	24.921	0.006	0.006	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.031	-0.009	21.401	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.865	-0.928	18.301	-0.279	-0.279	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.026	-0.020	16.383	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.035	-0.033	13.845	-0.037	-0.037	0.000	0.000	0.000	0.000
150	A	151	TYR	0	0.000	-0.015	10.094	0.036	0.036	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.011	-0.004	8.537	-0.083	-0.083	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.041	-0.008	2.742	-0.255	0.424	0.187	-0.273	-0.592	0.000
153	A	154	PHE	0	0.072	0.018	6.082	-0.207	-0.207	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.024	-0.004	3.531	0.000	0.277	0.007	-0.080	-0.203	0.000
155	A	156	HIS	1	0.834	0.883	5.657	1.723	1.723	0.000	0.000	0.000	0.000
156	A	157	GLN	0	-0.021	-0.010	8.555	0.101	0.101	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.722	-0.756	8.377	-0.392	-0.392	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.032	0.040	9.348	0.163	0.163	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.048	-0.017	8.178	-0.334	-0.334	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.017	-0.003	10.429	0.185	0.185	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.880	0.945	12.432	0.319	0.319	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.043	0.036	14.916	0.047	0.047	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.045	0.039	17.409	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.943	0.984	20.108	0.305	0.305	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.022	0.008	22.009	0.011	0.011	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.018	-0.019	24.333	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	168	ASN	0	0.015	0.019	26.984	0.014	0.014	0.000	0.000	0.000	0.000
168	A	169	PRO	0	-0.009	0.010	28.838	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.006	0.005	31.242	0.011	0.011	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.014	-0.008	34.396	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.996	-0.997	37.018	-0.055	-0.055	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.929	0.952	36.584	0.070	0.070	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.015	0.026	32.340	0.005	0.005	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.000	0.006	34.870	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.005	-0.001	28.518	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	ASN	0	0.020	0.021	32.288	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.934	0.975	28.615	0.107	0.107	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.018	0.000	26.207	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.036	0.009	24.046	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.025	-0.064	20.106	0.004	0.004	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.028	-0.020	17.667	-0.047	-0.047	0.000	0.000	0.000	0.000
182	A	183	GLN	0	0.040	0.021	19.349	0.014	0.014	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.033	-0.001	16.054	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.705	-0.817	19.089	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.026	-0.030	17.600	0.017	0.017	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.021	-0.024	19.768	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.771	-0.860	22.849	0.053	0.053	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.060	0.024	24.529	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.104	-0.041	26.367	0.003	0.003	0.000	0.000	0.000	0.000
190	A	191	TYR	0	0.022	-0.008	20.870	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.799	-0.888	26.339	-0.024	-0.024	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.007	-0.015	26.429	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.027	-0.017	25.803	0.007	0.007	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.028	-0.022	26.880	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.004	-0.008	26.371	0.004	0.004	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.019	-0.012	31.004	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.004	-0.002	34.490	0.003	0.003	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.095	-0.052	37.737	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	TRP	0	0.011	0.000	39.485	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.028	-0.006	40.986	0.004	0.004	0.000	0.000	0.000	0.000
201	A	202	ARG	1	1.016	1.010	39.763	0.072	0.072	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.802	-0.901	34.975	-0.103	-0.103	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.838	0.907	30.030	0.138	0.138	0.000	0.000	0.000	0.000
204	A	205	HIS	0	0.081	0.053	32.653	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.023	0.003	29.177	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	207	TYR	0	-0.038	-0.014	31.924	0.009	0.009	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.808	0.876	27.535	0.032	0.032	0.000	0.000	0.000	0.000
208	A	209	HIS	0	-0.025	-0.016	31.021	0.005	0.005	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.023	0.037	30.743	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.003	0.010	26.247	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.853	0.933	30.810	0.047	0.047	0.000	0.000	0.000	0.000
212	A	213	PRO	0	-0.005	-0.011	32.741	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	214	GLY	0	-0.001	0.000	33.061	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	MET	0	0.013	0.002	30.756	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	216	GLN	0	-0.040	-0.013	30.194	0.008	0.008	0.000	0.000	0.000	0.000
216	A	217	SER	0	0.021	0.000	30.175	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	218	ILE	0	0.004	0.026	28.289	0.008	0.008	0.000	0.000	0.000	0.000
218	A	219	SER	0	-0.014	-0.014	30.521	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.023	-0.028	32.524	0.007	0.007	0.000	0.000	0.000	0.000
220	A	221	LEU	0	0.017	-0.003	34.333	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.870	0.957	36.683	0.097	0.097	0.000	0.000	0.000	0.000
222	A	223	MET	0	-0.020	-0.010	35.876	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.020	0.022	33.700	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.047	-0.019	29.952	0.009	0.009	0.000	0.000	0.000	0.000
225	A	226	SER	0	-0.090	-0.035	31.983	0.007	0.007	0.000	0.000	0.000	0.000
226	A	227	HIS	0	0.134	0.154	34.000	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.065	-0.053	36.233	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.043	0.018	32.240	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	ASN	0	0.068	0.053	27.325	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	231	PRO	0	-0.003	-0.013	25.441	0.006	0.006	0.000	0.000	0.000	0.000
231	A	232	PHE	0	-0.012	0.027	20.631	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	233	MET	0	-0.013	0.006	22.869	0.025	0.025	0.000	0.000	0.000	0.000
233	A	234	MET	0	-0.037	-0.023	21.655	-0.025	-0.025	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.012	0.020	21.398	0.017	0.017	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.013	0.021	21.572	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.808	0.886	20.967	-0.033	-0.033	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.051	0.017	24.738	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	239	GLN	0	-0.019	-0.021	27.504	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.072	-0.022	22.797	0.011	0.011	0.000	0.000	0.000	0.000
240	A	241	THR	0	0.049	0.024	25.491	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.747	-0.887	24.880	-0.093	-0.093	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.937	-0.978	24.590	-0.028	-0.028	0.000	0.000	0.000	0.000
243	A	244	GLN	0	-0.024	0.003	22.835	0.016	0.016	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.052	0.019	21.723	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.039	-0.022	18.832	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.008	0.000	18.424	0.005	0.005	0.000	0.000	0.000	0.000
247	A	248	PHE	0	-0.015	0.002	14.891	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.011	0.009	17.118	0.026	0.026	0.000	0.000	0.000	0.000
249	A	250	PHE	0	-0.028	-0.025	17.382	-0.048	-0.048	0.000	0.000	0.000	0.000
250	A	251	ASN	0	0.079	0.041	19.154	0.034	0.034	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.009	-0.022	20.198	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.025	0.007	19.203	0.016	0.016	0.000	0.000	0.000	0.000
253	A	254	TYR	0	-0.061	-0.069	22.187	0.003	0.003	0.000	0.000	0.000	0.000
254	A	255	SER	0	0.033	0.009	25.680	0.001	0.001	0.000	0.000	0.000	0.000
255	A	256	GLY	0	-0.002	0.017	29.234	0.014	0.014	0.000	0.000	0.000	0.000
256	A	257	ASN	0	0.015	0.019	31.183	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.018	0.007	27.495	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.002	-0.009	28.025	0.018	0.018	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.815	-0.906	24.972	-0.210	-0.210	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.030	-0.057	26.410	0.017	0.017	0.000	0.000	0.000	0.000
261	A	262	ILE	0	0.021	0.000	25.016	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.875	-0.932	27.415	-0.043	-0.043	0.000	0.000	0.000	0.000
263	A	264	VAL	0	0.005	0.018	27.789	0.002	0.002	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.744	-0.867	29.420	0.004	0.004	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.062	-0.042	31.335	0.003	0.003	0.000	0.000	0.000	0.000
266	A	267	TYR	0	-0.033	-0.032	29.867	0.009	0.009	0.000	0.000	0.000	0.000
267	A	268	SER	0	-0.046	-0.019	29.510	0.004	0.004	0.000	0.000	0.000	0.000
268	A	269	THR	0	-0.046	-0.008	25.263	0.004	0.004	0.000	0.000	0.000	0.000
269	A	270	SER	0	0.001	-0.013	23.376	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.786	0.877	23.487	0.063	0.063	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.023	-0.013	20.826	0.003	0.003	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.035	-0.018	21.879	-0.021	-0.021	0.000	0.000	0.000	0.000
273	A	274	THR	0	0.052	0.038	21.334	0.006	0.006	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.023	-0.009	23.110	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	276	ILE	0	0.009	0.004	24.860	0.010	0.010	0.000	0.000	0.000	0.000
276	A	277	ASN	0	-0.024	-0.016	28.107	0.007	0.007	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.034	-0.024	29.828	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.899	-0.936	32.277	-0.081	-0.081	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-1.024	-1.022	35.340	-0.094	-0.094	0.000	0.000	0.000	0.000
280	A	281	PHE	0	-0.032	-0.014	29.794	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	282	GLY	0	-0.002	0.001	34.744	0.007	0.007	0.000	0.000	0.000	0.000
282	A	283	TRP	0	-0.028	-0.014	31.859	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	284	ASN	0	-0.082	-0.055	33.958	0.007	0.007	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.007	0.011	29.447	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	286	ALA	0	-0.006	-0.012	33.573	0.008	0.008	0.000	0.000	0.000	0.000
286	A	287	PRO	0	0.058	0.011	33.899	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	288	GLN	0	-0.050	-0.029	32.021	0.003	0.003	0.000	0.000	0.000	0.000
288	A	289	ALA	0	-0.040	0.008	31.389	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.047	-0.040	26.171	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	291	PHE	0	0.001	-0.007	26.379	0.006	0.006	0.000	0.000	0.000	0.000
291	A	292	GLN	0	-0.021	-0.008	19.459	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	293	THR	0	0.011	0.003	21.347	0.011	0.011	0.000	0.000	0.000	0.000
293	A	294	PRO	0	0.037	0.023	21.563	-0.032	-0.032	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.706	-0.793	16.449	-0.611	-0.611	0.000	0.000	0.000	0.000
295	A	296	ALA	0	-0.004	0.003	17.822	0.032	0.032	0.000	0.000	0.000	0.000
296	A	297	ILE	0	-0.048	-0.022	15.033	-0.078	-0.078	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.024	0.004	13.723	0.077	0.077	0.000	0.000	0.000	0.000
298	A	299	SER	0	0.001	0.000	12.588	-0.080	-0.080	0.000	0.000	0.000	0.000
299	A	300	TYR	0	0.032	-0.004	12.637	0.099	0.099	0.000	0.000	0.000	0.000
300	A	301	THR	0	0.048	0.026	13.189	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	302	SER	0	0.015	0.004	15.274	0.012	0.012	0.000	0.000	0.000	0.000
302	A	303	ALA	0	-0.019	-0.010	17.283	0.019	0.019	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.035	0.046	18.995	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	305	MET	0	0.000	-0.018	20.141	-0.024	-0.024	0.000	0.000	0.000	0.000
305	A	306	ASN	0	0.019	0.016	22.013	-0.031	-0.031	0.000	0.000	0.000	0.000
306	A	307	GLN	0	-0.013	0.011	15.495	0.014	0.014	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.018	-0.024	16.340	-0.040	-0.040	0.000	0.000	0.000	0.000
308	A	309	SER	0	0.019	-0.026	17.866	-0.036	-0.036	0.000	0.000	0.000	0.000
309	A	310	GLN	0	-0.030	-0.030	19.110	-0.034	-0.034	0.000	0.000	0.000	0.000
310	A	311	GLN	0	-0.048	-0.017	13.585	0.017	0.017	0.000	0.000	0.000	0.000
311	A	312	MET	0	-0.003	0.001	15.254	-0.083	-0.083	0.000	0.000	0.000	0.000
312	A	313	ALA	0	-0.004	-0.001	16.994	-0.024	-0.024	0.000	0.000	0.000	0.000
313	A	314	SER	0	0.015	0.003	15.907	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	315	PHE	0	-0.020	-0.012	11.818	-0.021	-0.021	0.000	0.000	0.000	0.000
315	A	316	TYR	0	0.016	-0.013	15.347	-0.015	-0.015	0.000	0.000	0.000	0.000
316	A	317	GLN	0	-0.013	0.002	18.497	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	318	GLN	0	-0.024	-0.013	13.996	0.055	0.055	0.000	0.000	0.000	0.000
318	A	319	HIS	1	0.726	0.848	11.891	0.902	0.902	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.000	0.006	15.820	-0.019	-0.019	0.000	0.000	0.000	0.000
320	A	321	VAL	0	-0.007	-0.001	18.961	0.029	0.029	0.000	0.000	0.000	0.000
321	A	322	ASN	0	0.027	0.033	21.995	-0.025	-0.025	0.000	0.000	0.000	0.000
322	A	323	PRO	0	0.057	0.004	21.230	0.014	0.014	0.000	0.000	0.000	0.000
323	A	324	ARG	1	0.777	0.885	23.310	0.205	0.205	0.000	0.000	0.000	0.000
324	A	325	PHE	0	0.023	-0.005	26.592	0.015	0.015	0.000	0.000	0.000	0.000
325	A	326	ALA	0	-0.044	0.006	22.636	0.013	0.013	0.000	0.000	0.000	0.000
326	A	327	HIS	0	0.000	-0.007	20.454	-0.011	-0.011	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.910	-0.933	25.565	-0.165	-0.165	0.000	0.000	0.000	0.000
328	A	329	GLU	-1	-0.886	-0.973	29.265	-0.135	-0.135	0.000	0.000	0.000	0.000
329	A	330	ARG	1	0.888	0.950	27.312	0.209	0.209	0.000	0.000	0.000	0.000
330	A	331	PRO	0	-0.014	-0.010	33.762	0.007	0.007	0.000	0.000	0.000	0.000
331	A	332	VAL	0	0.005	0.003	37.557	0.000	0.000	0.000	0.000	0.000	0.000
332	A	333	LEU	0	0.008	0.017	38.629	0.005	0.005	0.000	0.000	0.000	0.000
333	A	334	ILE	0	-0.047	-0.029	41.886	0.004	0.004	0.000	0.000	0.000	0.000
334	A	335	ASN	0	0.034	0.024	42.797	0.001	0.001	0.000	0.000	0.000	0.000
335	A	336	ASN	0	0.042	0.012	45.896	0.000	0.000	0.000	0.000	0.000	0.000
336	A	337	TRP	0	0.030	0.012	45.904	0.005	0.005	0.000	0.000	0.000	0.000
337	A	338	GLU	-1	-0.748	-0.876	46.647	-0.071	-0.071	0.000	0.000	0.000	0.000
338	A	339	ALA	0	-0.129	-0.042	49.663	0.003	0.003	0.000	0.000	0.000	0.000
339	A	340	THR	0	-0.081	-0.057	51.928	0.003	0.003	0.000	0.000	0.000	0.000
340	A	341	TYR	0	-0.001	0.027	49.967	0.002	0.002	0.000	0.000	0.000	0.000
341	A	342	PHE	0	0.018	-0.012	51.279	0.000	0.000	0.000	0.000	0.000	0.000
342	A	343	ASP	-1	-0.959	-0.953	54.671	-0.052	-0.052	0.000	0.000	0.000	0.000
343	A	344	PHE	0	-0.010	-0.020	51.977	0.000	0.000	0.000	0.000	0.000	0.000
344	A	345	ASN	0	0.027	0.005	57.149	0.000	0.000	0.000	0.000	0.000	0.000
345	A	346	GLU	-1	-0.821	-0.915	55.755	-0.065	-0.065	0.000	0.000	0.000	0.000
346	A	347	ALA	0	-0.032	-0.007	57.073	0.000	0.000	0.000	0.000	0.000	0.000
347	A	348	LYS	1	0.881	0.932	57.002	0.056	0.056	0.000	0.000	0.000	0.000
348	A	349	LEU	0	0.070	0.034	51.896	0.000	0.000	0.000	0.000	0.000	0.000
349	A	350	MET	0	0.049	0.049	53.490	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	351	THR	0	-0.158	-0.081	55.579	0.000	0.000	0.000	0.000	0.000	0.000
351	A	352	ILE	0	0.041	0.004	50.968	0.001	0.001	0.000	0.000	0.000	0.000
352	A	353	VAL	0	0.077	0.058	50.151	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	354	ASN	0	0.018	-0.019	51.623	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	355	GLN	0	-0.078	-0.035	53.240	0.000	0.000	0.000	0.000	0.000	0.000
355	A	356	ALA	0	0.072	0.037	48.254	0.000	0.000	0.000	0.000	0.000	0.000
356	A	357	LYS	1	0.954	0.993	47.854	0.076	0.076	0.000	0.000	0.000	0.000
357	A	358	ARG	1	0.876	0.932	49.904	0.056	0.056	0.000	0.000	0.000	0.000
358	A	359	LEU	0	-0.034	-0.017	48.767	0.001	0.001	0.000	0.000	0.000	0.000
359	A	360	GLY	0	-0.039	-0.009	46.292	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	361	ILE	0	0.016	0.014	44.248	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	362	GLU	-1	-0.841	-0.916	39.815	-0.107	-0.107	0.000	0.000	0.000	0.000
362	A	363	MET	0	-0.026	-0.002	38.162	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	364	PHE	0	-0.005	0.001	43.104	0.003	0.003	0.000	0.000	0.000	0.000
364	A	365	VAL	0	-0.008	-0.010	41.332	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	366	LEU	0	-0.006	-0.008	44.563	0.004	0.004	0.000	0.000	0.000	0.000
366	A	367	ASP	-1	-0.836	-0.949	44.320	-0.099	-0.099	0.000	0.000	0.000	0.000
367	A	368	ASP	-1	-0.821	-0.926	46.677	-0.081	-0.081	0.000	0.000	0.000	0.000
368	A	369	GLY	0	0.035	0.010	48.272	0.003	0.003	0.000	0.000	0.000	0.000
369	A	370	TRP	0	-0.133	-0.058	46.352	0.005	0.005	0.000	0.000	0.000	0.000
370	A	371	PHE	0	-0.004	-0.001	48.687	0.000	0.000	0.000	0.000	0.000	0.000
371	A	372	GLY	0	0.027	0.005	52.077	0.002	0.002	0.000	0.000	0.000	0.000
372	A	373	HIS	0	-0.083	-0.045	54.711	0.001	0.001	0.000	0.000	0.000	0.000
373	A	374	ARG	1	0.808	0.908	49.095	0.079	0.079	0.000	0.000	0.000	0.000
374	A	375	ASP	-1	-0.873	-0.945	54.822	-0.060	-0.060	0.000	0.000	0.000	0.000
375	A	376	ASP	-1	-0.881	-0.946	56.007	-0.055	-0.055	0.000	0.000	0.000	0.000
376	A	377	ASP	-1	-0.975	-0.990	51.142	-0.068	-0.068	0.000	0.000	0.000	0.000
377	A	378	THR	0	-0.064	-0.044	52.104	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	379	THR	0	-0.023	-0.008	54.283	0.001	0.001	0.000	0.000	0.000	0.000
379	A	380	SER	0	0.046	0.013	53.034	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	381	LEU	0	-0.030	0.004	46.816	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	382	GLY	0	0.039	-0.009	47.652	0.001	0.001	0.000	0.000	0.000	0.000
382	A	383	ASP	-1	-0.799	-0.890	48.680	-0.074	-0.074	0.000	0.000	0.000	0.000
383	A	384	TRP	0	-0.013	-0.012	45.559	0.000	0.000	0.000	0.000	0.000	0.000
384	A	385	PHE	0	-0.031	-0.022	48.851	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	386	VAL	0	-0.011	0.005	51.467	0.001	0.001	0.000	0.000	0.000	0.000
386	A	387	ASP	-1	-0.771	-0.865	53.582	-0.061	-0.061	0.000	0.000	0.000	0.000
387	A	388	GLN	0	-0.038	-0.047	56.153	0.000	0.000	0.000	0.000	0.000	0.000
388	A	389	ARG	1	0.881	0.958	59.101	0.057	0.057	0.000	0.000	0.000	0.000
389	A	390	LYS	1	0.819	0.920	54.094	0.069	0.069	0.000	0.000	0.000	0.000
390	A	391	PHE	0	0.000	0.003	52.616	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	392	PRO	0	-0.002	0.009	57.375	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	393	ASP	-1	-0.936	-0.958	58.451	-0.058	-0.058	0.000	0.000	0.000	0.000
393	A	394	GLY	0	-0.015	-0.028	55.355	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	395	ILE	0	0.017	-0.013	48.896	0.001	0.001	0.000	0.000	0.000	0.000
395	A	396	GLU	-1	-0.869	-0.940	50.876	-0.081	-0.081	0.000	0.000	0.000	0.000
396	A	397	HIS	0	-0.059	-0.018	51.929	0.001	0.001	0.000	0.000	0.000	0.000
397	A	398	PHE	0	0.034	0.001	50.532	0.000	0.000	0.000	0.000	0.000	0.000
398	A	399	SER	0	-0.039	-0.034	47.688	0.001	0.001	0.000	0.000	0.000	0.000
399	A	400	GLN	0	0.071	0.042	48.920	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	401	ALA	0	-0.055	-0.035	51.224	0.000	0.000	0.000	0.000	0.000	0.000
401	A	402	VAL	0	-0.030	-0.016	47.208	0.002	0.002	0.000	0.000	0.000	0.000
402	A	403	HIS	0	-0.020	-0.005	43.779	0.004	0.004	0.000	0.000	0.000	0.000
403	A	404	GLN	0	-0.069	-0.034	48.182	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	405	GLN	0	-0.059	-0.021	50.828	0.002	0.002	0.000	0.000	0.000	0.000
405	A	406	GLY	0	-0.068	-0.037	47.373	0.001	0.001	0.000	0.000	0.000	0.000
406	A	407	MET	0	-0.111	-0.036	44.685	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	408	LYS	1	0.990	1.000	36.629	0.135	0.135	0.000	0.000	0.000	0.000
408	A	409	PHE	0	0.013	-0.007	42.792	0.004	0.004	0.000	0.000	0.000	0.000
409	A	410	GLY	0	0.017	0.012	41.567	-0.006	-0.006	0.000	0.000	0.000	0.000
410	A	411	LEU	0	-0.016	-0.008	42.126	0.006	0.006	0.000	0.000	0.000	0.000
411	A	412	TRP	0	0.017	0.028	41.917	-0.008	-0.008	0.000	0.000	0.000	0.000
412	A	413	PHE	0	0.020	0.007	41.104	0.004	0.004	0.000	0.000	0.000	0.000
413	A	414	GLU	-1	-0.756	-0.876	41.512	-0.100	-0.100	0.000	0.000	0.000	0.000
414	A	415	PRO	0	0.027	-0.005	39.300	0.004	0.004	0.000	0.000	0.000	0.000
415	A	416	GLU	-1	-0.740	-0.847	37.647	-0.134	-0.134	0.000	0.000	0.000	0.000
416	A	417	MET	0	-0.069	0.012	41.414	0.005	0.005	0.000	0.000	0.000	0.000
417	A	418	VAL	0	0.009	0.005	44.871	0.000	0.000	0.000	0.000	0.000	0.000
418	A	419	SER	0	0.005	0.008	48.414	0.001	0.001	0.000	0.000	0.000	0.000
419	A	420	VAL	0	-0.049	-0.017	51.719	0.001	0.001	0.000	0.000	0.000	0.000
420	A	421	ASP	-1	-0.884	-0.944	54.675	-0.057	-0.057	0.000	0.000	0.000	0.000
421	A	422	SER	0	-0.006	-0.026	53.072	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	423	ASP	-1	-0.867	-0.943	53.140	-0.073	-0.073	0.000	0.000	0.000	0.000
423	A	424	LEU	0	0.015	0.012	47.935	0.000	0.000	0.000	0.000	0.000	0.000
424	A	425	TYR	0	-0.071	-0.006	52.418	0.000	0.000	0.000	0.000	0.000	0.000
425	A	426	GLN	0	-0.007	-0.007	53.991	0.003	0.003	0.000	0.000	0.000	0.000
426	A	427	GLN	0	-0.057	-0.027	53.819	0.000	0.000	0.000	0.000	0.000	0.000
427	A	428	HIS	1	0.867	0.938	50.382	0.079	0.079	0.000	0.000	0.000	0.000
428	A	429	PRO	0	0.068	0.028	51.104	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	430	ASP	-1	-0.950	-0.972	50.573	-0.077	-0.077	0.000	0.000	0.000	0.000
430	A	431	TRP	0	-0.062	-0.047	46.964	-0.004	-0.004	0.000	0.000	0.000	0.000
431	A	432	LEU	0	0.015	0.013	46.527	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	433	ILE	0	-0.059	-0.007	41.853	0.001	0.001	0.000	0.000	0.000	0.000
433	A	434	HIS	0	-0.006	-0.016	46.324	0.001	0.001	0.000	0.000	0.000	0.000
434	A	435	ALA	0	0.022	0.022	48.657	0.000	0.000	0.000	0.000	0.000	0.000
435	A	436	PRO	0	-0.016	-0.006	49.865	0.003	0.003	0.000	0.000	0.000	0.000
436	A	437	LYS	1	0.907	0.942	53.015	0.054	0.054	0.000	0.000	0.000	0.000
437	A	438	SER	0	-0.038	-0.001	51.983	0.001	0.001	0.000	0.000	0.000	0.000
438	A	439	THR	0	0.017	-0.005	54.139	0.000	0.000	0.000	0.000	0.000	0.000
439	A	440	PRO	0	0.009	0.018	52.055	0.000	0.000	0.000	0.000	0.000	0.000
440	A	441	THR	0	-0.007	-0.014	49.913	0.004	0.004	0.000	0.000	0.000	0.000
441	A	442	PRO	0	-0.016	0.001	49.827	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	443	GLY	0	-0.013	-0.016	47.764	0.001	0.001	0.000	0.000	0.000	0.000
443	A	444	ARG	1	0.967	0.982	46.506	0.078	0.078	0.000	0.000	0.000	0.000
444	A	445	HIS	0	-0.008	0.009	49.843	0.000	0.000	0.000	0.000	0.000	0.000
445	A	446	GLN	0	0.001	0.003	45.466	0.004	0.004	0.000	0.000	0.000	0.000
446	A	447	PHE	0	0.010	-0.018	47.850	0.001	0.001	0.000	0.000	0.000	0.000
447	A	448	VAL	0	0.045	0.014	41.622	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	449	LEU	0	-0.017	-0.013	43.003	0.003	0.003	0.000	0.000	0.000	0.000
449	A	450	ASP	-1	-0.765	-0.842	41.723	-0.109	-0.109	0.000	0.000	0.000	0.000
450	A	451	MET	0	-0.003	-0.004	37.535	0.001	0.001	0.000	0.000	0.000	0.000
451	A	452	ALA	0	-0.025	-0.007	37.566	-0.008	-0.008	0.000	0.000	0.000	0.000
452	A	453	ARG	1	0.833	0.930	38.638	0.090	0.090	0.000	0.000	0.000	0.000
453	A	454	PRO	0	-0.018	-0.008	38.356	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	455	GLU	-1	-0.793	-0.896	39.960	-0.103	-0.103	0.000	0.000	0.000	0.000
455	A	456	VAL	0	0.017	0.011	41.817	0.001	0.001	0.000	0.000	0.000	0.000
456	A	457	VAL	0	0.003	0.001	36.511	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	458	ASP	-1	-0.884	-0.943	39.879	-0.129	-0.129	0.000	0.000	0.000	0.000
458	A	459	TYR	0	-0.051	-0.026	41.634	0.002	0.002	0.000	0.000	0.000	0.000
459	A	460	LEU	0	0.035	0.007	41.013	0.001	0.001	0.000	0.000	0.000	0.000
460	A	461	PHE	0	-0.009	-0.008	37.170	0.000	0.000	0.000	0.000	0.000	0.000
461	A	462	LYS	1	0.899	0.959	40.490	0.101	0.101	0.000	0.000	0.000	0.000
462	A	463	LEU	0	0.025	0.014	43.916	0.001	0.001	0.000	0.000	0.000	0.000
463	A	464	MET	0	0.010	0.011	39.592	0.001	0.001	0.000	0.000	0.000	0.000
464	A	465	SER	0	-0.002	0.005	40.421	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	466	GLN	0	-0.011	-0.017	42.041	0.002	0.002	0.000	0.000	0.000	0.000
466	A	467	MET	0	0.023	0.021	44.720	0.003	0.003	0.000	0.000	0.000	0.000
467	A	468	ILE	0	-0.007	-0.013	38.540	0.001	0.001	0.000	0.000	0.000	0.000
468	A	469	GLU	-1	-0.950	-0.980	42.781	-0.114	-0.114	0.000	0.000	0.000	0.000
469	A	470	SER	0	-0.115	-0.042	44.602	0.003	0.003	0.000	0.000	0.000	0.000
470	A	471	ALA	0	0.034	0.007	46.120	0.003	0.003	0.000	0.000	0.000	0.000
471	A	472	ASN	0	-0.055	-0.018	43.762	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	473	LEU	0	-0.029	0.001	41.224	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	474	ASP	-1	-0.777	-0.890	39.201	-0.123	-0.123	0.000	0.000	0.000	0.000
474	A	475	TYR	0	-0.069	-0.065	36.828	-0.006	-0.006	0.000	0.000	0.000	0.000
475	A	476	ILE	0	0.008	0.006	37.467	0.006	0.006	0.000	0.000	0.000	0.000
476	A	477	LYS	1	0.896	0.971	37.276	0.104	0.104	0.000	0.000	0.000	0.000
477	A	478	TRP	0	-0.025	-0.035	35.209	0.002	0.002	0.000	0.000	0.000	0.000
478	A	479	ASP	-1	-0.753	-0.870	37.244	-0.115	-0.115	0.000	0.000	0.000	0.000
479	A	480	MET	0	-0.103	-0.073	37.145	0.000	0.000	0.000	0.000	0.000	0.000
480	A	481	ASN	0	-0.049	-0.023	40.123	0.001	0.001	0.000	0.000	0.000	0.000
481	A	482	ARG	1	0.791	0.896	42.257	0.087	0.087	0.000	0.000	0.000	0.000
482	A	483	TYR	0	-0.013	-0.097	37.609	-0.005	-0.005	0.000	0.000	0.000	0.000
483	A	484	ALA	0	0.012	0.006	41.135	0.006	0.006	0.000	0.000	0.000	0.000
484	A	485	THR	0	-0.040	-0.021	42.831	0.002	0.002	0.000	0.000	0.000	0.000
485	A	486	GLU	-1	-0.847	-0.911	45.581	-0.067	-0.067	0.000	0.000	0.000	0.000
486	A	487	MET	0	0.001	0.004	39.501	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	488	PHE	0	0.012	-0.007	44.049	0.002	0.002	0.000	0.000	0.000	0.000
488	A	489	SER	0	-0.023	-0.057	42.996	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	490	SER	0	0.006	-0.009	44.925	0.000	0.000	0.000	0.000	0.000	0.000
490	A	491	ARG	1	0.875	0.947	42.119	0.103	0.103	0.000	0.000	0.000	0.000
491	A	492	LEU	0	-0.031	-0.006	39.605	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	493	THR	0	0.034	0.017	42.937	0.006	0.006	0.000	0.000	0.000	0.000
493	A	494	SER	0	-0.005	-0.013	44.062	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	495	ASP	-1	-0.882	-0.958	41.638	-0.075	-0.075	0.000	0.000	0.000	0.000
495	A	496	GLN	0	-0.027	-0.005	38.534	0.000	0.000	0.000	0.000	0.000	0.000
496	A	497	GLN	0	0.014	0.013	39.571	-0.006	-0.006	0.000	0.000	0.000	0.000
497	A	498	LEU	0	0.025	0.030	37.512	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	499	GLU	-1	-0.758	-0.872	35.448	-0.128	-0.128	0.000	0.000	0.000	0.000
499	A	500	LEU	0	-0.033	-0.018	35.836	-0.009	-0.009	0.000	0.000	0.000	0.000
500	A	501	PRO	0	0.050	0.012	34.969	-0.006	-0.006	0.000	0.000	0.000	0.000
501	A	502	HIS	0	0.052	0.048	27.773	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	503	ARG	1	0.864	0.920	32.281	0.123	0.123	0.000	0.000	0.000	0.000
503	A	504	TYR	0	-0.006	-0.020	34.465	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	505	ILE	0	0.043	0.029	29.955	-0.004	-0.004	0.000	0.000	0.000	0.000
505	A	506	LEU	0	-0.053	-0.030	28.352	-0.009	-0.009	0.000	0.000	0.000	0.000
506	A	507	GLY	0	0.017	0.026	31.463	-0.006	-0.006	0.000	0.000	0.000	0.000
507	A	508	VAL	0	0.016	-0.003	32.164	0.000	0.000	0.000	0.000	0.000	0.000
508	A	509	TYR	0	-0.018	-0.051	27.708	-0.008	-0.008	0.000	0.000	0.000	0.000
509	A	510	GLN	0	-0.005	0.003	30.751	-0.017	-0.017	0.000	0.000	0.000	0.000
510	A	511	LEU	0	-0.006	0.009	32.511	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	512	TYR	0	0.067	0.026	30.522	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	513	ALA	0	-0.028	-0.002	29.081	-0.005	-0.005	0.000	0.000	0.000	0.000
513	A	514	ARG	1	0.818	0.887	30.321	0.149	0.149	0.000	0.000	0.000	0.000
514	A	515	LEU	0	0.014	0.013	33.383	0.004	0.004	0.000	0.000	0.000	0.000
515	A	516	THR	0	-0.005	-0.021	29.895	-0.003	-0.003	0.000	0.000	0.000	0.000
516	A	517	GLN	0	-0.062	-0.023	27.888	-0.009	-0.009	0.000	0.000	0.000	0.000
517	A	518	ALA	0	-0.036	-0.013	31.384	0.001	0.001	0.000	0.000	0.000	0.000
518	A	519	TYR	0	-0.040	-0.014	34.415	0.006	0.006	0.000	0.000	0.000	0.000
519	A	520	PRO	0	-0.016	0.005	30.385	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	521	ASN	0	-0.027	-0.031	31.460	-0.017	-0.017	0.000	0.000	0.000	0.000
521	A	522	VAL	0	0.009	0.026	34.042	0.005	0.005	0.000	0.000	0.000	0.000
522	A	523	LEU	0	-0.062	-0.006	31.852	-0.011	-0.011	0.000	0.000	0.000	0.000
523	A	524	PHE	0	0.014	-0.008	32.265	0.009	0.009	0.000	0.000	0.000	0.000
524	A	525	GLU	-1	-0.826	-0.901	32.699	-0.143	-0.143	0.000	0.000	0.000	0.000
525	A	526	SER	0	-0.033	-0.012	31.757	0.011	0.011	0.000	0.000	0.000	0.000
526	A	527	CYS	0	0.000	-0.016	33.936	0.004	0.004	0.000	0.000	0.000	0.000
527	A	528	ALA	0	-0.034	-0.006	36.189	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	529	SER	0	0.008	0.014	37.967	0.002	0.002	0.000	0.000	0.000	0.000
529	A	530	GLY	0	0.049	0.024	38.291	0.003	0.003	0.000	0.000	0.000	0.000
530	A	531	GLY	0	0.044	0.013	34.409	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	532	GLY	0	0.000	-0.002	35.012	0.002	0.002	0.000	0.000	0.000	0.000
532	A	533	ARG	1	0.819	0.891	32.304	0.149	0.149	0.000	0.000	0.000	0.000
533	A	534	PHE	0	0.017	0.025	28.292	-0.009	-0.009	0.000	0.000	0.000	0.000
534	A	535	ASP	-1	-0.712	-0.826	26.852	-0.209	-0.209	0.000	0.000	0.000	0.000
535	A	536	LEU	0	0.032	-0.003	20.332	-0.005	-0.005	0.000	0.000	0.000	0.000
536	A	537	GLY	0	-0.026	0.001	23.977	-0.017	-0.017	0.000	0.000	0.000	0.000
537	A	538	MET	0	-0.033	-0.020	25.617	-0.004	-0.004	0.000	0.000	0.000	0.000
538	A	539	MET	0	-0.010	0.006	24.298	-0.003	-0.003	0.000	0.000	0.000	0.000
539	A	540	TYR	0	-0.015	0.004	20.917	-0.018	-0.018	0.000	0.000	0.000	0.000
540	A	541	TYR	0	0.000	-0.005	24.132	-0.005	-0.005	0.000	0.000	0.000	0.000
541	A	542	ALA	0	0.007	-0.003	27.625	0.006	0.006	0.000	0.000	0.000	0.000
542	A	543	PRO	0	-0.055	-0.008	26.912	-0.006	-0.006	0.000	0.000	0.000	0.000
543	A	544	GLN	0	0.021	-0.015	27.893	-0.006	-0.006	0.000	0.000	0.000	0.000
544	A	545	ALA	0	-0.008	-0.002	30.458	0.001	0.001	0.000	0.000	0.000	0.000
545	A	546	TRP	0	-0.001	0.002	32.640	0.000	0.000	0.000	0.000	0.000	0.000
546	A	547	THR	0	-0.101	-0.068	33.410	-0.002	-0.002	0.000	0.000	0.000	0.000
547	A	548	SER	0	-0.012	-0.019	34.990	0.002	0.002	0.000	0.000	0.000	0.000
548	A	549	ASP	-1	-0.801	-0.911	38.319	-0.095	-0.095	0.000	0.000	0.000	0.000
549	A	550	ASP	-1	-0.875	-0.925	41.176	-0.070	-0.070	0.000	0.000	0.000	0.000
550	A	551	THR	0	-0.038	-0.009	41.227	-0.003	-0.003	0.000	0.000	0.000	0.000
551	A	552	ASP	-1	-0.779	-0.873	43.301	-0.059	-0.059	0.000	0.000	0.000	0.000
552	A	553	ALA	0	0.004	-0.013	42.275	-0.003	-0.003	0.000	0.000	0.000	0.000
553	A	554	ALA	0	-0.057	-0.032	41.440	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	555	GLU	-1	-0.863	-0.945	41.256	-0.065	-0.065	0.000	0.000	0.000	0.000
555	A	556	ARG	1	0.815	0.911	36.518	0.098	0.098	0.000	0.000	0.000	0.000
556	A	557	LEU	0	-0.028	-0.009	36.918	-0.006	-0.006	0.000	0.000	0.000	0.000
557	A	558	LEU	0	0.000	-0.002	35.941	-0.004	-0.004	0.000	0.000	0.000	0.000
558	A	559	ILE	0	0.036	0.042	34.775	-0.006	-0.006	0.000	0.000	0.000	0.000
559	A	560	GLN	0	0.014	0.040	32.895	-0.009	-0.009	0.000	0.000	0.000	0.000
560	A	561	PHE	0	-0.018	-0.003	31.250	-0.011	-0.011	0.000	0.000	0.000	0.000
561	A	562	GLY	0	0.039	0.021	30.370	-0.004	-0.004	0.000	0.000	0.000	0.000
562	A	563	THR	0	-0.047	-0.073	28.917	-0.009	-0.009	0.000	0.000	0.000	0.000
563	A	564	SER	0	-0.004	-0.011	27.227	-0.015	-0.015	0.000	0.000	0.000	0.000
564	A	565	TYR	0	-0.097	-0.053	25.050	-0.010	-0.010	0.000	0.000	0.000	0.000
565	A	566	GLY	0	0.033	0.044	22.968	-0.016	-0.016	0.000	0.000	0.000	0.000
566	A	567	TYR	0	-0.107	-0.093	22.966	-0.035	-0.035	0.000	0.000	0.000	0.000
567	A	568	PRO	0	0.036	0.003	22.478	0.017	0.017	0.000	0.000	0.000	0.000
568	A	569	GLN	0	0.003	-0.012	25.215	-0.007	-0.007	0.000	0.000	0.000	0.000
569	A	570	ALA	0	0.004	0.011	26.293	0.006	0.006	0.000	0.000	0.000	0.000
570	A	571	MET	0	-0.050	-0.007	22.849	-0.003	-0.003	0.000	0.000	0.000	0.000
571	A	572	MET	0	-0.025	0.005	28.600	0.010	0.010	0.000	0.000	0.000	0.000
572	A	573	GLY	0	0.050	0.052	31.921	0.006	0.006	0.000	0.000	0.000	0.000
573	A	574	ALA	0	-0.019	-0.032	35.205	0.003	0.003	0.000	0.000	0.000	0.000
574	A	575	HIS	0	0.061	0.026	37.771	0.001	0.001	0.000	0.000	0.000	0.000
575	A	576	VAL	0	-0.034	-0.005	41.509	0.004	0.004	0.000	0.000	0.000	0.000
576	A	577	SER	0	0.017	-0.011	44.391	0.001	0.001	0.000	0.000	0.000	0.000
577	A	578	ALA	0	0.002	-0.016	47.146	0.003	0.003	0.000	0.000	0.000	0.000
578	A	579	VAL	0	-0.036	0.004	49.970	0.000	0.000	0.000	0.000	0.000	0.000
579	A	580	PRO	0	-0.068	-0.054	52.375	0.002	0.002	0.000	0.000	0.000	0.000
580	A	581	ASN	0	0.032	0.000	46.605	0.001	0.001	0.000	0.000	0.000	0.000
581	A	582	ASP	-1	-0.821	-0.910	50.103	-0.058	-0.058	0.000	0.000	0.000	0.000
582	A	583	GLN	0	-0.003	0.017	46.049	0.002	0.002	0.000	0.000	0.000	0.000
583	A	584	MET	0	-0.078	-0.029	46.832	0.002	0.002	0.000	0.000	0.000	0.000
584	A	585	GLY	0	0.008	0.007	49.994	0.003	0.003	0.000	0.000	0.000	0.000
585	A	586	ARG	1	0.814	0.929	46.003	0.057	0.057	0.000	0.000	0.000	0.000
586	A	587	ILE	0	0.025	-0.003	50.974	-0.002	-0.002	0.000	0.000	0.000	0.000
587	A	588	THR	0	0.016	0.009	46.312	0.000	0.000	0.000	0.000	0.000	0.000
588	A	589	SER	0	0.029	0.015	48.419	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	590	LEU	0	0.042	0.004	48.067	-0.002	-0.002	0.000	0.000	0.000	0.000
590	A	591	LYS	1	0.954	0.980	45.665	0.043	0.043	0.000	0.000	0.000	0.000
591	A	592	THR	0	-0.032	-0.034	43.575	-0.002	-0.002	0.000	0.000	0.000	0.000
592	A	593	ARG	1	0.930	0.966	43.029	0.056	0.056	0.000	0.000	0.000	0.000
593	A	594	GLY	0	0.017	0.017	42.473	-0.004	-0.004	0.000	0.000	0.000	0.000
594	A	595	ALA	0	-0.017	-0.029	40.512	-0.004	-0.004	0.000	0.000	0.000	0.000
595	A	596	VAL	0	-0.011	-0.003	38.145	-0.003	-0.003	0.000	0.000	0.000	0.000
596	A	597	ALA	0	-0.003	0.001	37.322	-0.006	-0.006	0.000	0.000	0.000	0.000
597	A	598	PHE	0	-0.036	-0.009	36.801	-0.003	-0.003	0.000	0.000	0.000	0.000
598	A	599	PHE	0	0.019	0.002	32.139	-0.005	-0.005	0.000	0.000	0.000	0.000
599	A	600	GLY	0	0.027	0.004	32.172	-0.003	-0.003	0.000	0.000	0.000	0.000
600	A	601	ASP	-1	-0.901	-0.946	31.971	-0.164	-0.164	0.000	0.000	0.000	0.000
601	A	602	LEU	0	-0.050	-0.021	34.635	0.005	0.005	0.000	0.000	0.000	0.000
602	A	603	GLY	0	0.046	0.018	38.201	-0.003	-0.003	0.000	0.000	0.000	0.000
603	A	604	TYR	0	-0.097	-0.059	41.161	0.004	0.004	0.000	0.000	0.000	0.000
604	A	605	GLU	-1	-0.842	-0.935	44.629	-0.090	-0.090	0.000	0.000	0.000	0.000
605	A	606	LEU	0	0.024	0.016	46.600	0.003	0.003	0.000	0.000	0.000	0.000
606	A	607	ASP	-1	-0.753	-0.895	50.220	-0.058	-0.058	0.000	0.000	0.000	0.000
607	A	608	ILE	0	-0.006	-0.001	50.307	0.003	0.003	0.000	0.000	0.000	0.000
608	A	609	THR	0	-0.133	-0.077	53.433	0.003	0.003	0.000	0.000	0.000	0.000
609	A	610	LYS	1	0.913	0.960	56.538	0.051	0.051	0.000	0.000	0.000	0.000
610	A	611	MET	0	-0.033	0.013	51.129	0.001	0.001	0.000	0.000	0.000	0.000
611	A	612	ALA	0	0.017	0.014	56.979	0.001	0.001	0.000	0.000	0.000	0.000
612	A	613	PRO	0	-0.004	-0.028	57.379	-0.002	-0.002	0.000	0.000	0.000	0.000
613	A	614	THR	0	-0.007	-0.007	56.909	-0.001	-0.001	0.000	0.000	0.000	0.000
614	A	615	GLU	-1	-0.851	-0.923	53.883	-0.048	-0.048	0.000	0.000	0.000	0.000
615	A	616	LEU	0	0.015	0.008	52.531	-0.002	-0.002	0.000	0.000	0.000	0.000
616	A	617	ASP	-1	-0.925	-0.967	52.062	-0.053	-0.053	0.000	0.000	0.000	0.000
617	A	618	GLN	0	-0.037	-0.019	49.235	-0.002	-0.002	0.000	0.000	0.000	0.000
618	A	619	VAL	0	0.040	0.022	47.254	-0.002	-0.002	0.000	0.000	0.000	0.000
619	A	620	LYS	1	0.966	0.997	46.938	0.054	0.054	0.000	0.000	0.000	0.000
620	A	621	LYS	1	0.911	0.948	47.080	0.047	0.047	0.000	0.000	0.000	0.000
621	A	622	GLN	0	0.001	0.013	43.963	-0.004	-0.004	0.000	0.000	0.000	0.000
622	A	623	VAL	0	0.063	0.037	42.543	-0.004	-0.004	0.000	0.000	0.000	0.000
623	A	624	ALA	0	-0.036	-0.013	41.985	-0.004	-0.004	0.000	0.000	0.000	0.000
624	A	625	PHE	0	-0.020	-0.007	39.198	-0.003	-0.003	0.000	0.000	0.000	0.000
625	A	626	TYR	0	0.007	-0.019	34.776	0.000	0.000	0.000	0.000	0.000	0.000
626	A	627	LYS	1	0.845	0.920	37.259	0.085	0.085	0.000	0.000	0.000	0.000
627	A	628	CYS	0	-0.094	-0.033	37.376	-0.002	-0.002	0.000	0.000	0.000	0.000
628	A	629	TYR	0	-0.017	-0.010	35.106	0.000	0.000	0.000	0.000	0.000	0.000
629	A	630	ARG	1	0.863	0.939	33.354	0.118	0.118	0.000	0.000	0.000	0.000
630	A	631	GLN	0	-0.005	-0.008	27.522	-0.020	-0.020	0.000	0.000	0.000	0.000
631	A	632	LEU	0	-0.052	-0.016	28.799	-0.010	-0.010	0.000	0.000	0.000	0.000
632	A	633	PHE	0	-0.008	-0.008	29.737	-0.002	-0.002	0.000	0.000	0.000	0.000
633	A	634	GLN	0	0.051	0.067	29.716	0.005	0.005	0.000	0.000	0.000	0.000
634	A	635	PHE	0	-0.006	-0.011	24.986	-0.011	-0.011	0.000	0.000	0.000	0.000
635	A	636	GLY	0	-0.013	0.022	24.739	-0.010	-0.010	0.000	0.000	0.000	0.000
636	A	637	LYS	1	0.956	0.982	18.850	0.178	0.178	0.000	0.000	0.000	0.000
637	A	638	PHE	0	0.051	0.014	24.221	0.020	0.020	0.000	0.000	0.000	0.000
638	A	639	TYR	0	-0.053	-0.019	23.324	-0.008	-0.008	0.000	0.000	0.000	0.000
639	A	640	ARG	1	0.863	0.932	23.981	0.136	0.136	0.000	0.000	0.000	0.000
640	A	641	ILE	0	-0.057	-0.044	28.867	0.004	0.004	0.000	0.000	0.000	0.000
641	A	642	ASP	-1	-0.873	-0.874	31.608	-0.035	-0.035	0.000	0.000	0.000	0.000
642	A	643	SER	0	0.030	0.004	32.409	-0.007	-0.007	0.000	0.000	0.000	0.000
643	A	644	PRO	0	0.042	0.021	34.410	0.006	0.006	0.000	0.000	0.000	0.000
644	A	645	PHE	0	-0.021	-0.030	32.944	0.001	0.001	0.000	0.000	0.000	0.000
645	A	646	VAL	0	-0.042	-0.016	33.125	0.002	0.002	0.000	0.000	0.000	0.000
646	A	647	GLU	-1	-0.960	-0.978	36.310	-0.016	-0.016	0.000	0.000	0.000	0.000
647	A	648	ASP	-1	-0.929	-0.965	39.872	-0.032	-0.032	0.000	0.000	0.000	0.000
648	A	649	GLY	0	0.042	0.043	39.368	-0.002	-0.002	0.000	0.000	0.000	0.000
649	A	650	ASN	0	-0.041	-0.034	40.316	-0.005	-0.005	0.000	0.000	0.000	0.000
650	A	651	VAL	0	-0.050	-0.040	38.960	-0.001	-0.001	0.000	0.000	0.000	0.000
651	A	652	THR	0	-0.001	0.024	35.459	-0.003	-0.003	0.000	0.000	0.000	0.000
652	A	653	SER	0	-0.038	-0.066	35.291	0.000	0.000	0.000	0.000	0.000	0.000
653	A	654	TRP	0	0.056	0.048	30.947	-0.001	-0.001	0.000	0.000	0.000	0.000
654	A	655	GLN	0	0.035	0.017	29.774	0.011	0.011	0.000	0.000	0.000	0.000
655	A	656	VAL	0	-0.027	0.013	28.299	-0.008	-0.008	0.000	0.000	0.000	0.000
656	A	657	VAL	0	-0.032	-0.023	26.116	0.012	0.012	0.000	0.000	0.000	0.000
657	A	658	SER	0	0.025	0.008	26.017	-0.012	-0.012	0.000	0.000	0.000	0.000
658	A	659	ASP	-1	-0.845	-0.916	22.204	-0.201	-0.201	0.000	0.000	0.000	0.000
659	A	660	ASP	-1	-0.935	-0.968	23.063	-0.089	-0.089	0.000	0.000	0.000	0.000
660	A	661	GLN	0	-0.086	-0.080	23.632	0.019	0.019	0.000	0.000	0.000	0.000
661	A	662	LYS	1	0.881	0.945	27.061	0.078	0.078	0.000	0.000	0.000	0.000
662	A	663	GLN	0	0.028	0.017	29.965	0.012	0.012	0.000	0.000	0.000	0.000
663	A	664	ALA	0	0.007	-0.020	30.275	-0.007	-0.007	0.000	0.000	0.000	0.000
664	A	665	ILE	0	0.016	0.034	32.164	0.007	0.007	0.000	0.000	0.000	0.000
665	A	666	ALA	0	-0.014	0.005	33.355	-0.006	-0.006	0.000	0.000	0.000	0.000
666	A	667	ALA	0	-0.014	-0.007	35.041	0.003	0.003	0.000	0.000	0.000	0.000
667	A	668	ARG	1	0.930	0.973	36.662	0.033	0.033	0.000	0.000	0.000	0.000
668	A	669	TYR	0	-0.060	-0.051	36.804	0.001	0.001	0.000	0.000	0.000	0.000
669	A	670	GLN	0	-0.031	-0.020	41.296	0.002	0.002	0.000	0.000	0.000	0.000
670	A	671	LEU	0	0.010	0.012	42.366	0.000	0.000	0.000	0.000	0.000	0.000
671	A	672	LEU	0	0.010	0.005	45.651	0.001	0.001	0.000	0.000	0.000	0.000
672	A	673	ASN	0	0.004	0.007	48.276	0.001	0.001	0.000	0.000	0.000	0.000
673	A	674	HIS	0	-0.006	-0.003	48.519	0.002	0.002	0.000	0.000	0.000	0.000
674	A	675	PRO	0	-0.016	-0.014	52.197	0.000	0.000	0.000	0.000	0.000	0.000
675	A	676	ASN	0	-0.082	-0.046	54.122	0.001	0.001	0.000	0.000	0.000	0.000
676	A	677	ALA	0	0.049	0.028	49.830	0.001	0.001	0.000	0.000	0.000	0.000
677	A	678	PRO	0	0.010	0.006	47.268	0.001	0.001	0.000	0.000	0.000	0.000
678	A	679	TYR	0	-0.012	-0.008	47.388	-0.001	-0.001	0.000	0.000	0.000	0.000
679	A	680	THR	0	0.005	0.013	42.832	-0.001	-0.001	0.000	0.000	0.000	0.000
680	A	681	ARG	1	0.856	0.936	39.918	0.004	0.004	0.000	0.000	0.000	0.000
681	A	682	PHE	0	0.029	0.017	34.756	0.000	0.000	0.000	0.000	0.000	0.000
682	A	683	TYR	0	0.018	0.008	33.995	0.003	0.003	0.000	0.000	0.000	0.000
683	A	684	PHE	0	0.016	0.005	32.761	-0.006	-0.006	0.000	0.000	0.000	0.000
684	A	685	LYS	1	0.919	0.961	27.737	0.038	0.038	0.000	0.000	0.000	0.000
685	A	686	GLY	0	0.028	0.003	25.636	-0.005	-0.005	0.000	0.000	0.000	0.000
686	A	687	LEU	0	0.015	0.029	26.254	-0.007	-0.007	0.000	0.000	0.000	0.000
687	A	688	ARG	1	0.907	0.948	23.406	0.057	0.057	0.000	0.000	0.000	0.000
688	A	689	PRO	0	0.034	0.007	27.137	-0.001	-0.001	0.000	0.000	0.000	0.000
689	A	690	ASN	0	0.021	-0.003	29.715	-0.001	-0.001	0.000	0.000	0.000	0.000
690	A	691	GLN	0	-0.054	-0.012	30.357	0.001	0.001	0.000	0.000	0.000	0.000
691	A	692	ARG	1	0.927	0.968	32.493	0.007	0.007	0.000	0.000	0.000	0.000
692	A	693	TYR	0	-0.007	-0.021	29.922	-0.003	-0.003	0.000	0.000	0.000	0.000
693	A	694	GLN	0	0.003	-0.001	36.773	0.002	0.002	0.000	0.000	0.000	0.000
694	A	695	ILE	0	0.014	0.002	38.292	-0.005	-0.005	0.000	0.000	0.000	0.000
695	A	696	ASN	0	-0.011	0.004	40.405	-0.001	-0.001	0.000	0.000	0.000	0.000
696	A	697	ASP	-1	-0.943	-0.973	42.672	-0.033	-0.033	0.000	0.000	0.000	0.000
697	A	698	ASP	-1	-0.783	-0.861	44.046	-0.017	-0.017	0.000	0.000	0.000	0.000
698	A	699	PRO	0	-0.035	-0.019	44.750	0.000	0.000	0.000	0.000	0.000	0.000
699	A	700	SER	0	-0.036	-0.022	44.489	0.002	0.002	0.000	0.000	0.000	0.000
700	A	701	THR	0	-0.074	-0.038	40.493	-0.002	-0.002	0.000	0.000	0.000	0.000
701	A	702	TYR	0	-0.027	-0.028	38.428	0.004	0.004	0.000	0.000	0.000	0.000
702	A	703	TYR	0	-0.036	-0.025	34.664	-0.004	-0.004	0.000	0.000	0.000	0.000
703	A	704	GLY	0	0.042	0.016	32.122	-0.002	-0.002	0.000	0.000	0.000	0.000
704	A	705	ASP	-1	-0.920	-0.977	31.943	0.018	0.018	0.000	0.000	0.000	0.000
705	A	706	GLU	-1	-0.843	-0.918	33.206	0.002	0.002	0.000	0.000	0.000	0.000
706	A	707	LEU	0	-0.024	-0.010	34.562	-0.001	-0.001	0.000	0.000	0.000	0.000
707	A	708	MET	0	-0.090	-0.022	28.683	-0.006	-0.006	0.000	0.000	0.000	0.000
708	A	709	ASN	0	-0.016	-0.006	32.274	-0.001	-0.001	0.000	0.000	0.000	0.000
709	A	710	ALA	0	-0.029	-0.006	34.650	0.001	0.001	0.000	0.000	0.000	0.000
710	A	711	GLY	0	0.006	-0.002	37.273	-0.001	-0.001	0.000	0.000	0.000	0.000
711	A	712	TYR	0	-0.062	-0.040	38.201	0.001	0.001	0.000	0.000	0.000	0.000
712	A	713	PHE	0	-0.041	-0.021	40.653	-0.001	-0.001	0.000	0.000	0.000	0.000
713	A	714	VAL	0	-0.016	-0.001	41.951	-0.002	-0.002	0.000	0.000	0.000	0.000
714	A	715	PRO	0	0.014	-0.005	45.020	0.002	0.002	0.000	0.000	0.000	0.000
715	A	716	THR	0	0.012	-0.004	48.142	-0.002	-0.002	0.000	0.000	0.000	0.000
716	A	717	ILE	0	-0.010	0.017	46.634	-0.001	-0.001	0.000	0.000	0.000	0.000
717	A	718	LEU	0	-0.013	-0.009	50.892	0.001	0.001	0.000	0.000	0.000	0.000
718	A	719	ALA	0	0.006	-0.005	54.685	-0.002	-0.002	0.000	0.000	0.000	0.000
719	A	720	ASP	-1	-0.821	-0.929	57.197	-0.029	-0.029	0.000	0.000	0.000	0.000
720	A	721	GLY	0	-0.092	-0.038	59.101	0.000	0.000	0.000	0.000	0.000	0.000
721	A	722	GLN	0	-0.048	-0.013	58.682	-0.001	-0.001	0.000	0.000	0.000	0.000
722	A	723	GLU	-1	-0.884	-0.937	52.974	-0.040	-0.040	0.000	0.000	0.000	0.000
723	A	724	SER	0	-0.007	-0.011	53.632	0.002	0.002	0.000	0.000	0.000	0.000
724	A	725	LYS	1	0.836	0.912	51.881	0.032	0.032	0.000	0.000	0.000	0.000
725	A	726	ASP	-1	-0.843	-0.911	49.795	-0.034	-0.034	0.000	0.000	0.000	0.000
726	A	727	PHE	0	-0.027	-0.024	46.037	-0.002	-0.002	0.000	0.000	0.000	0.000
727	A	728	TYR	0	-0.015	0.030	46.414	-0.002	-0.002	0.000	0.000	0.000	0.000
728	A	729	THR	0	0.036	-0.002	41.646	-0.002	-0.002	0.000	0.000	0.000	0.000
729	A	730	GLN	0	-0.057	-0.028	42.337	0.000	0.000	0.000	0.000	0.000	0.000
730	A	731	LEU	0	0.043	0.015	39.145	-0.002	-0.002	0.000	0.000	0.000	0.000
731	A	732	PHE	0	-0.029	-0.024	37.678	0.006	0.006	0.000	0.000	0.000	0.000
732	A	733	VAL	0	0.039	0.022	37.046	-0.005	-0.005	0.000	0.000	0.000	0.000
733	A	734	VAL	0	-0.036	-0.016	34.117	0.005	0.005	0.000	0.000	0.000	0.000
734	A	735	THR	0	0.042	0.008	34.781	-0.009	-0.009	0.000	0.000	0.000	0.000
735	A	736	ALA	0	-0.033	-0.013	32.726	0.006	0.006	0.000	0.000	0.000	0.000
736	A	737	ILE	0	-0.002	0.014	34.855	-0.002	-0.002	0.000	0.000	0.000	0.000
737	A	738	LEU	0	-0.064	-0.033	32.466	0.002	0.002	0.000	0.000	0.000	0.000
738	A	739	GLU	-1	-0.855	-0.950	36.104	-0.014	-0.014	0.000	0.000	0.000	0.000
739	A	740	HIS	0	-0.064	-0.014	35.691	0.004	0.004	0.000	0.000	0.000	0.000
740	A	741	HIS	0	0.020	-0.003	37.550	-0.003	-0.003	0.000	0.000	0.000	0.000
741	A	742	HIS	0	-0.040	-0.018	37.773	0.005	0.005	0.000	0.000	0.000	0.000
742	A	743	HIS	0	0.047	0.056	35.278	0.004	0.004	0.000	0.000	0.000	0.000

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