FMO DATABASE

FMODB ID: 377ZL

Calculation Name: 4JKM-A-Xray372

Preferred Name: Maltose/maltodextrin-binding periplasmic protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4JKM

Chain ID: A

ChEMBL ID: CHEMBL4295571

UniProt ID: P0AEX9

Base Structure: X-ray

Registration Date: 2023-09-27

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	602
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14451194.053495
FMO2-HF: Nuclear repulsion	14209446.77751
FMO2-HF: Total energy	-241747.275986
FMO2-MP2: Total energy	-242455.148325

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.
-13.094	-8.82	5.451	-3.978	-5.747	-0.001

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 : -0.013 / q_NPA : -0.035

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	0	ALA	0	0.009	0.020	3.608	-2.210	-0.948	-0.009	-0.663	-0.590	0.000
4	A	1	MET	0	-0.033	-0.007	4.955	0.863	0.863	0.000	0.000	0.000	0.000
5	A	2	LEU	0	0.032	0.038	7.586	0.169	0.169	0.000	0.000	0.000	0.000
6	A	3	TYR	0	-0.044	-0.045	11.210	0.064	0.064	0.000	0.000	0.000	0.000
7	A	4	PRO	0	0.016	0.015	12.964	0.054	0.054	0.000	0.000	0.000	0.000
8	A	5	ILE	0	-0.024	-0.002	15.721	0.046	0.046	0.000	0.000	0.000	0.000
9	A	6	ILE	0	-0.020	-0.006	19.194	0.001	0.001	0.000	0.000	0.000	0.000
10	A	7	THR	0	-0.051	-0.037	21.414	0.009	0.009	0.000	0.000	0.000	0.000
11	A	8	GLU	-1	-0.941	-0.976	24.011	-0.206	-0.206	0.000	0.000	0.000	0.000
12	A	9	SER	0	-0.010	-0.002	22.053	0.015	0.015	0.000	0.000	0.000	0.000
13	A	10	ARG	1	0.762	0.863	15.111	0.544	0.544	0.000	0.000	0.000	0.000
14	A	11	GLN	0	0.042	0.029	21.744	0.005	0.005	0.000	0.000	0.000	0.000
15	A	12	LEU	0	-0.016	-0.031	18.242	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	13	ILE	0	-0.040	-0.016	20.795	0.029	0.029	0.000	0.000	0.000	0.000
17	A	14	ASP	-1	-0.806	-0.895	20.699	-0.289	-0.289	0.000	0.000	0.000	0.000
18	A	15	LEU	0	-0.026	-0.006	19.762	0.028	0.028	0.000	0.000	0.000	0.000
19	A	16	SER	0	-0.016	-0.025	21.406	0.017	0.017	0.000	0.000	0.000	0.000
20	A	17	GLY	0	-0.031	-0.019	23.112	0.008	0.008	0.000	0.000	0.000	0.000
21	A	18	ILE	0	-0.062	-0.030	26.223	0.001	0.001	0.000	0.000	0.000	0.000
22	A	19	TRP	0	-0.038	-0.022	19.960	0.004	0.004	0.000	0.000	0.000	0.000
23	A	20	LYS	1	0.899	0.941	27.016	0.049	0.049	0.000	0.000	0.000	0.000
24	A	21	PHE	0	0.025	-0.002	24.436	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.927	0.954	27.378	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	23	LEU	0	0.021	0.021	27.373	0.000	0.000	0.000	0.000	0.000	0.000
27	A	24	ASN	0	0.011	0.010	26.110	0.000	0.000	0.000	0.000	0.000	0.000
28	A	25	GLU	-1	-0.924	-0.958	28.205	0.039	0.039	0.000	0.000	0.000	0.000
29	A	26	GLY	0	-0.032	-0.014	29.461	0.008	0.008	0.000	0.000	0.000	0.000
30	A	27	ASN	0	0.001	-0.019	26.871	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	28	GLY	0	0.002	0.006	24.910	0.011	0.011	0.000	0.000	0.000	0.000
32	A	29	LEU	0	-0.028	-0.009	20.615	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	30	THR	0	-0.003	0.000	24.592	0.009	0.009	0.000	0.000	0.000	0.000
34	A	31	GLU	-1	-0.796	-0.894	21.022	0.144	0.144	0.000	0.000	0.000	0.000
35	A	32	GLU	-1	-0.905	-0.958	25.050	0.072	0.072	0.000	0.000	0.000	0.000
36	A	33	LEU	0	-0.029	-0.012	27.189	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	34	SER	0	-0.017	0.000	24.070	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	35	LYS	1	0.817	0.904	25.063	-0.073	-0.073	0.000	0.000	0.000	0.000
39	A	36	ALA	0	-0.028	-0.012	28.563	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	37	PRO	0	-0.026	-0.024	29.388	0.000	0.000	0.000	0.000	0.000	0.000
41	A	38	LEU	0	-0.021	0.002	26.144	0.005	0.005	0.000	0.000	0.000	0.000
42	A	39	GLU	-1	-0.942	-0.966	30.399	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	40	ASP	-1	-0.954	-0.972	33.310	0.002	0.002	0.000	0.000	0.000	0.000
44	A	41	THR	0	-0.035	-0.015	30.624	0.001	0.001	0.000	0.000	0.000	0.000
45	A	42	ILE	0	-0.056	-0.026	31.005	0.000	0.000	0.000	0.000	0.000	0.000
46	A	43	GLU	-1	-0.861	-0.936	30.801	-0.051	-0.051	0.000	0.000	0.000	0.000
47	A	44	MET	0	-0.029	0.002	25.816	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	45	ALA	0	-0.013	0.001	26.854	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	46	VAL	0	-0.018	0.014	20.941	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	47	PRO	0	-0.009	-0.011	19.633	0.000	0.000	0.000	0.000	0.000	0.000
51	A	48	SER	0	-0.008	-0.036	21.521	0.005	0.005	0.000	0.000	0.000	0.000
52	A	49	SER	0	-0.030	-0.009	21.850	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	50	TYR	0	0.072	0.020	22.246	0.004	0.004	0.000	0.000	0.000	0.000
54	A	51	ASN	0	-0.054	-0.032	24.692	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	52	ASP	-1	-0.803	-0.883	27.659	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	53	LEU	0	-0.052	-0.021	27.173	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	54	VAL	0	0.010	0.004	30.755	0.001	0.001	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.957	-0.961	33.249	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	56	SER	0	-0.050	-0.053	34.634	0.004	0.004	0.000	0.000	0.000	0.000
60	A	57	GLN	0	-0.043	-0.022	33.626	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	58	GLU	-1	-0.872	-0.929	32.778	0.005	0.005	0.000	0.000	0.000	0.000
62	A	59	VAL	0	-0.001	0.006	28.992	0.003	0.003	0.000	0.000	0.000	0.000
63	A	60	ARG	1	0.782	0.864	28.714	0.007	0.007	0.000	0.000	0.000	0.000
64	A	61	ASP	-1	-0.815	-0.882	28.312	0.001	0.001	0.000	0.000	0.000	0.000
65	A	62	HIS	0	0.012	0.016	25.748	0.007	0.007	0.000	0.000	0.000	0.000
66	A	63	VAL	0	-0.032	0.003	25.350	0.001	0.001	0.000	0.000	0.000	0.000
67	A	64	GLY	0	0.058	0.019	23.665	0.006	0.006	0.000	0.000	0.000	0.000
68	A	65	TRP	0	0.007	0.007	17.340	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	66	VAL	0	-0.051	-0.006	22.352	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	67	TRP	0	-0.014	-0.024	22.687	0.000	0.000	0.000	0.000	0.000	0.000
71	A	68	TYR	0	0.048	0.012	21.342	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	69	GLU	-1	-0.735	-0.850	23.456	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	70	ARG	1	0.838	0.927	23.416	0.129	0.129	0.000	0.000	0.000	0.000
74	A	71	ASN	0	0.018	0.003	25.602	0.005	0.005	0.000	0.000	0.000	0.000
75	A	72	PHE	0	-0.017	-0.001	22.040	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	73	THR	0	0.035	0.020	26.472	0.011	0.011	0.000	0.000	0.000	0.000
77	A	74	ILE	0	0.011	0.012	22.927	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	75	PRO	0	0.007	0.001	26.985	0.012	0.012	0.000	0.000	0.000	0.000
79	A	76	LYS	1	1.011	0.979	28.728	0.073	0.073	0.000	0.000	0.000	0.000
80	A	77	THR	0	-0.028	-0.015	30.423	0.000	0.000	0.000	0.000	0.000	0.000
81	A	78	LEU	0	0.055	0.033	24.325	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	79	LEU	0	-0.024	-0.011	25.362	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	80	ASN	0	-0.031	0.000	26.744	0.014	0.014	0.000	0.000	0.000	0.000
84	A	81	GLU	-1	-0.849	-0.910	22.565	-0.214	-0.214	0.000	0.000	0.000	0.000
85	A	82	ARG	1	0.794	0.906	12.525	0.521	0.521	0.000	0.000	0.000	0.000
86	A	83	ILE	0	-0.020	-0.025	19.221	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	84	VAL	0	0.011	0.012	12.639	0.035	0.035	0.000	0.000	0.000	0.000
88	A	85	LEU	0	-0.028	-0.004	15.129	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	86	ARG	1	0.791	0.860	10.352	0.977	0.977	0.000	0.000	0.000	0.000
90	A	87	PHE	0	0.031	0.007	11.576	0.063	0.063	0.000	0.000	0.000	0.000
91	A	88	GLY	0	0.045	0.021	10.775	-0.115	-0.115	0.000	0.000	0.000	0.000
92	A	89	SER	0	-0.027	-0.028	11.029	-0.091	-0.091	0.000	0.000	0.000	0.000
93	A	90	ALA	0	0.005	0.004	12.325	0.052	0.052	0.000	0.000	0.000	0.000
94	A	91	THR	0	-0.062	0.025	13.466	0.017	0.017	0.000	0.000	0.000	0.000
95	A	92	HIS	0	0.017	-0.034	14.523	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	93	GLU	-1	-0.829	-0.921	12.939	0.269	0.269	0.000	0.000	0.000	0.000
97	A	94	ALA	0	-0.014	0.001	13.393	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	95	LYS	1	0.842	0.922	14.096	-0.184	-0.184	0.000	0.000	0.000	0.000
99	A	96	VAL	0	-0.001	0.006	14.526	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	97	TYR	0	-0.028	-0.053	17.095	0.021	0.021	0.000	0.000	0.000	0.000
101	A	98	LEU	0	0.008	0.006	20.028	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	99	ASN	0	-0.028	-0.036	21.733	0.009	0.009	0.000	0.000	0.000	0.000
103	A	100	GLY	0	0.007	0.018	24.484	0.005	0.005	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.901	-0.949	22.372	0.076	0.076	0.000	0.000	0.000	0.000
105	A	102	LEU	0	-0.039	-0.021	16.641	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	103	LEU	0	-0.026	-0.004	15.228	0.002	0.002	0.000	0.000	0.000	0.000
107	A	104	VAL	0	-0.007	-0.012	10.500	0.028	0.028	0.000	0.000	0.000	0.000
108	A	105	GLU	-1	-0.819	-0.888	12.013	0.254	0.254	0.000	0.000	0.000	0.000
109	A	106	HIS	1	0.825	0.900	5.445	0.447	0.447	0.000	0.000	0.000	0.000
110	A	107	LYS	1	0.883	0.924	8.762	-0.394	-0.394	0.000	0.000	0.000	0.000
111	A	108	GLY	0	0.003	0.010	8.321	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	109	GLY	0	0.027	-0.001	10.141	-0.083	-0.083	0.000	0.000	0.000	0.000
113	A	110	PHE	0	-0.051	-0.029	10.688	0.017	0.017	0.000	0.000	0.000	0.000
114	A	111	THR	0	-0.022	-0.038	6.095	0.126	0.126	0.000	0.000	0.000	0.000
115	A	112	PRO	0	0.030	0.022	6.577	0.194	0.194	0.000	0.000	0.000	0.000
116	A	113	PHE	0	-0.042	-0.024	6.030	-0.186	-0.186	0.000	0.000	0.000	0.000
117	A	114	GLU	-1	-0.765	-0.873	7.716	-0.865	-0.865	0.000	0.000	0.000	0.000
118	A	115	ALA	0	0.024	0.013	9.897	0.127	0.127	0.000	0.000	0.000	0.000
119	A	116	GLU	-1	-0.814	-0.884	12.501	-0.358	-0.358	0.000	0.000	0.000	0.000
120	A	117	ILE	0	0.011	-0.021	15.467	0.049	0.049	0.000	0.000	0.000	0.000
121	A	118	ASN	0	-0.047	-0.025	18.700	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	119	ASP	-1	-0.896	-0.931	20.476	-0.052	-0.052	0.000	0.000	0.000	0.000
123	A	120	LEU	0	-0.026	-0.016	19.529	0.010	0.010	0.000	0.000	0.000	0.000
124	A	121	LEU	0	-0.033	-0.002	22.486	0.001	0.001	0.000	0.000	0.000	0.000
125	A	122	VAL	0	0.000	0.007	24.678	0.010	0.010	0.000	0.000	0.000	0.000
126	A	123	SER	0	-0.050	-0.022	28.404	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	124	GLY	0	-0.035	-0.025	31.102	0.006	0.006	0.000	0.000	0.000	0.000
128	A	125	ASP	-1	-0.832	-0.924	29.515	-0.082	-0.082	0.000	0.000	0.000	0.000
129	A	126	ASN	0	-0.012	0.013	25.040	0.011	0.011	0.000	0.000	0.000	0.000
130	A	127	ARG	1	0.837	0.905	26.143	0.004	0.004	0.000	0.000	0.000	0.000
131	A	128	LEU	0	-0.032	0.000	18.733	0.005	0.005	0.000	0.000	0.000	0.000
132	A	129	THR	0	-0.003	-0.031	21.811	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	130	VAL	0	-0.031	-0.015	17.179	0.006	0.006	0.000	0.000	0.000	0.000
134	A	131	ALA	0	0.041	0.041	19.342	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	132	VAL	0	-0.019	-0.026	17.278	0.004	0.004	0.000	0.000	0.000	0.000
136	A	133	ASN	0	0.005	0.003	17.444	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	134	ASN	0	-0.034	-0.041	17.986	0.001	0.001	0.000	0.000	0.000	0.000
138	A	135	ILE	0	0.006	0.004	20.217	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	136	ILE	0	-0.005	0.017	17.033	0.016	0.016	0.000	0.000	0.000	0.000
140	A	137	ASP	-1	-0.801	-0.901	18.199	0.269	0.269	0.000	0.000	0.000	0.000
141	A	138	GLU	-1	-0.803	-0.892	18.923	0.195	0.195	0.000	0.000	0.000	0.000
142	A	139	THR	0	-0.082	-0.060	15.081	0.044	0.044	0.000	0.000	0.000	0.000
143	A	140	THR	0	-0.045	-0.017	13.681	0.078	0.078	0.000	0.000	0.000	0.000
144	A	141	LEU	0	-0.070	-0.002	10.661	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	142	PRO	0	-0.005	-0.014	13.271	-0.052	-0.052	0.000	0.000	0.000	0.000
146	A	143	VAL	0	0.030	0.016	16.450	0.020	0.020	0.000	0.000	0.000	0.000
147	A	144	GLY	0	-0.012	-0.011	18.973	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	145	LEU	0	-0.014	-0.005	21.771	0.019	0.019	0.000	0.000	0.000	0.000
149	A	146	VAL	0	0.041	0.019	23.110	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	147	LYS	1	0.888	0.947	25.993	-0.090	-0.090	0.000	0.000	0.000	0.000
151	A	148	GLU	-1	-0.847	-0.925	29.044	0.121	0.121	0.000	0.000	0.000	0.000
152	A	149	VAL	0	-0.050	-0.030	30.715	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	150	GLU	-1	-0.871	-0.920	33.976	0.090	0.090	0.000	0.000	0.000	0.000
154	A	151	VAL	0	-0.035	-0.026	36.375	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	152	ASP	-1	-0.903	-0.948	38.540	0.048	0.048	0.000	0.000	0.000	0.000
156	A	153	GLY	0	-0.028	-0.014	38.962	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	154	LYS	1	0.949	0.982	34.767	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	155	LYS	1	0.835	0.916	30.919	-0.112	-0.112	0.000	0.000	0.000	0.000
159	A	156	VAL	0	-0.010	-0.010	31.828	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	157	ILE	0	0.018	-0.003	25.473	0.003	0.003	0.000	0.000	0.000	0.000
161	A	158	LYS	1	0.879	0.942	29.155	-0.078	-0.078	0.000	0.000	0.000	0.000
162	A	159	ASN	0	-0.029	-0.030	22.853	0.003	0.003	0.000	0.000	0.000	0.000
163	A	160	SER	0	0.019	0.016	26.389	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	161	VAL	0	0.011	0.002	23.062	0.013	0.013	0.000	0.000	0.000	0.000
165	A	162	ASN	0	-0.069	-0.019	22.686	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	163	PHE	0	0.019	-0.007	20.147	0.001	0.001	0.000	0.000	0.000	0.000
167	A	164	ASP	-1	-0.819	-0.896	24.066	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	165	PHE	0	-0.006	-0.024	19.121	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	166	PHE	0	-0.005	0.009	24.438	0.011	0.011	0.000	0.000	0.000	0.000
170	A	167	ASN	0	0.019	0.019	20.759	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	168	TYR	0	-0.151	-0.082	22.278	0.002	0.002	0.000	0.000	0.000	0.000
172	A	169	ALA	0	0.021	0.015	19.943	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	170	GLY	0	0.064	0.024	19.404	0.000	0.000	0.000	0.000	0.000	0.000
174	A	171	ILE	0	-0.014	0.000	16.799	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	172	HIS	0	0.029	0.027	17.082	0.020	0.020	0.000	0.000	0.000	0.000
176	A	173	ARG	1	0.821	0.882	12.300	0.487	0.487	0.000	0.000	0.000	0.000
177	A	174	PRO	0	0.027	0.012	16.694	0.022	0.022	0.000	0.000	0.000	0.000
178	A	175	VAL	0	-0.009	0.017	15.969	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	176	LYS	1	0.919	0.955	16.078	0.415	0.415	0.000	0.000	0.000	0.000
180	A	177	ILE	0	0.016	0.020	16.460	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	178	TYR	0	-0.056	-0.032	11.826	0.020	0.020	0.000	0.000	0.000	0.000
182	A	179	THR	0	-0.006	-0.009	17.937	0.006	0.006	0.000	0.000	0.000	0.000
183	A	180	THR	0	-0.031	-0.006	16.518	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	181	PRO	0	0.138	0.075	19.660	0.027	0.027	0.000	0.000	0.000	0.000
185	A	182	LYS	1	0.795	0.856	20.036	0.159	0.159	0.000	0.000	0.000	0.000
186	A	183	SER	0	-0.026	0.007	19.927	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	184	TYR	0	-0.043	-0.035	12.814	0.057	0.057	0.000	0.000	0.000	0.000
188	A	185	ILE	0	0.007	-0.009	15.468	-0.034	-0.034	0.000	0.000	0.000	0.000
189	A	186	GLU	-1	-0.857	-0.911	10.399	-0.921	-0.921	0.000	0.000	0.000	0.000
190	A	187	ASP	-1	-0.797	-0.906	9.353	-2.052	-2.052	0.000	0.000	0.000	0.000
191	A	188	ILE	0	-0.005	0.004	11.835	0.225	0.225	0.000	0.000	0.000	0.000
192	A	189	THR	0	0.006	0.023	11.526	-0.163	-0.163	0.000	0.000	0.000	0.000
193	A	190	ILE	0	0.015	0.006	13.806	0.109	0.109	0.000	0.000	0.000	0.000
194	A	191	VAL	0	-0.008	0.001	16.177	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	192	THR	0	-0.002	0.006	18.454	0.024	0.024	0.000	0.000	0.000	0.000
196	A	193	ASP	-1	-0.855	-0.935	21.975	-0.144	-0.144	0.000	0.000	0.000	0.000
197	A	194	PHE	0	-0.026	0.002	25.069	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	195	LYS	1	0.809	0.898	28.712	0.140	0.140	0.000	0.000	0.000	0.000
199	A	196	GLU	-1	-0.946	-0.968	32.139	-0.086	-0.086	0.000	0.000	0.000	0.000
200	A	197	ASN	0	0.006	0.001	33.867	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	198	ASN	0	0.010	0.014	32.699	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	199	GLY	0	0.040	0.018	28.635	0.001	0.001	0.000	0.000	0.000	0.000
203	A	200	TYR	0	-0.066	-0.046	26.558	0.006	0.006	0.000	0.000	0.000	0.000
204	A	201	VAL	0	0.034	0.002	21.559	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	202	ASN	0	-0.027	-0.011	19.852	0.037	0.037	0.000	0.000	0.000	0.000
206	A	203	TYR	0	-0.012	-0.011	18.313	-0.033	-0.033	0.000	0.000	0.000	0.000
207	A	204	GLU	-1	-0.926	-0.970	14.285	-0.528	-0.528	0.000	0.000	0.000	0.000
208	A	205	VAL	0	-0.045	-0.019	15.175	-0.098	-0.098	0.000	0.000	0.000	0.000
209	A	206	GLN	0	-0.059	-0.029	9.233	0.054	0.054	0.000	0.000	0.000	0.000
210	A	207	ALA	0	0.003	-0.011	14.315	-0.053	-0.053	0.000	0.000	0.000	0.000
211	A	208	VAL	0	0.016	0.028	14.271	0.039	0.039	0.000	0.000	0.000	0.000
212	A	209	GLY	0	0.029	0.004	16.860	0.026	0.026	0.000	0.000	0.000	0.000
213	A	210	LYS	1	0.825	0.898	20.409	0.172	0.172	0.000	0.000	0.000	0.000
214	A	211	CYS	0	0.047	0.042	22.605	0.016	0.016	0.000	0.000	0.000	0.000
215	A	212	ASN	0	-0.008	0.001	23.666	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	213	ILE	0	-0.007	0.000	19.756	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	214	LYS	1	0.923	0.975	23.751	0.233	0.233	0.000	0.000	0.000	0.000
218	A	215	VAL	0	-0.007	-0.002	21.682	-0.027	-0.027	0.000	0.000	0.000	0.000
219	A	216	THR	0	-0.001	-0.002	24.677	0.027	0.027	0.000	0.000	0.000	0.000
220	A	217	ILE	0	-0.010	-0.004	24.556	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	218	ILE	0	-0.037	-0.008	26.659	0.022	0.022	0.000	0.000	0.000	0.000
222	A	219	ASP	-1	-0.803	-0.892	27.782	-0.192	-0.192	0.000	0.000	0.000	0.000
223	A	220	GLU	-1	-0.758	-0.868	28.641	-0.226	-0.226	0.000	0.000	0.000	0.000
224	A	221	GLU	-1	-0.942	-0.966	30.834	-0.160	-0.160	0.000	0.000	0.000	0.000
225	A	222	ASN	0	-0.112	-0.060	31.000	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	223	ASN	0	-0.048	-0.034	32.471	0.011	0.011	0.000	0.000	0.000	0.000
227	A	224	ILE	0	0.006	0.003	30.924	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	225	VAL	0	-0.040	-0.021	29.618	0.013	0.013	0.000	0.000	0.000	0.000
229	A	226	ALA	0	-0.039	-0.024	28.244	0.007	0.007	0.000	0.000	0.000	0.000
230	A	227	GLU	-1	-0.888	-0.946	28.664	-0.203	-0.203	0.000	0.000	0.000	0.000
231	A	228	GLY	0	-0.027	-0.009	26.764	0.011	0.011	0.000	0.000	0.000	0.000
232	A	229	GLU	-1	-0.918	-0.954	26.350	-0.184	-0.184	0.000	0.000	0.000	0.000
233	A	230	GLY	0	-0.012	0.005	24.119	0.006	0.006	0.000	0.000	0.000	0.000
234	A	231	LYS	1	0.892	0.929	17.081	0.308	0.308	0.000	0.000	0.000	0.000
235	A	232	GLU	-1	-0.851	-0.905	18.221	-0.340	-0.340	0.000	0.000	0.000	0.000
236	A	233	GLY	0	0.043	0.019	20.707	0.032	0.032	0.000	0.000	0.000	0.000
237	A	234	LYS	1	0.837	0.914	22.508	0.172	0.172	0.000	0.000	0.000	0.000
238	A	235	LEU	0	0.053	0.031	24.654	0.019	0.019	0.000	0.000	0.000	0.000
239	A	236	THR	0	-0.017	-0.015	26.641	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	237	ILE	0	0.002	0.014	26.338	0.000	0.000	0.000	0.000	0.000	0.000
241	A	238	ASN	0	-0.016	-0.021	30.562	0.010	0.010	0.000	0.000	0.000	0.000
242	A	239	ASN	0	-0.040	-0.019	34.163	0.000	0.000	0.000	0.000	0.000	0.000
243	A	240	VAL	0	-0.030	0.006	28.909	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	241	HIS	0	0.037	0.020	30.916	0.012	0.012	0.000	0.000	0.000	0.000
245	A	242	LEU	0	-0.020	-0.016	28.381	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	243	TRP	0	-0.042	-0.015	23.514	0.007	0.007	0.000	0.000	0.000	0.000
247	A	244	GLU	-1	-0.806	-0.896	26.984	-0.137	-0.137	0.000	0.000	0.000	0.000
248	A	245	PRO	0	0.012	0.005	27.166	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	246	MET	0	-0.118	-0.042	28.292	0.015	0.015	0.000	0.000	0.000	0.000
250	A	247	ASN	0	-0.064	-0.031	29.910	0.009	0.009	0.000	0.000	0.000	0.000
251	A	248	ALA	0	0.039	0.030	26.560	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	249	TYR	0	-0.009	-0.012	27.317	0.005	0.005	0.000	0.000	0.000	0.000
253	A	250	LEU	0	-0.067	-0.043	22.331	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	251	TYR	0	0.034	0.028	24.638	0.020	0.020	0.000	0.000	0.000	0.000
255	A	252	LYS	1	0.872	0.922	22.966	0.278	0.278	0.000	0.000	0.000	0.000
256	A	253	LEU	0	0.001	-0.007	18.963	0.027	0.027	0.000	0.000	0.000	0.000
257	A	254	LYS	1	0.858	0.926	21.229	0.216	0.216	0.000	0.000	0.000	0.000
258	A	255	VAL	0	-0.005	-0.012	18.952	0.017	0.017	0.000	0.000	0.000	0.000
259	A	256	GLU	-1	-0.817	-0.913	21.946	-0.251	-0.251	0.000	0.000	0.000	0.000
260	A	257	LEU	0	-0.037	-0.012	19.443	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	258	LEU	0	0.013	-0.013	23.671	0.011	0.011	0.000	0.000	0.000	0.000
262	A	259	ASP	-1	-0.937	-0.970	27.100	-0.167	-0.167	0.000	0.000	0.000	0.000
263	A	260	ASP	-1	-0.934	-0.973	28.953	-0.118	-0.118	0.000	0.000	0.000	0.000
264	A	261	GLU	-1	-0.967	-0.980	31.883	-0.137	-0.137	0.000	0.000	0.000	0.000
265	A	262	GLU	-1	-1.012	-0.993	30.301	-0.161	-0.161	0.000	0.000	0.000	0.000
266	A	263	ILE	0	-0.025	-0.017	26.776	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	264	ILE	0	-0.007	0.004	23.677	0.000	0.000	0.000	0.000	0.000	0.000
268	A	265	ASP	-1	-0.692	-0.839	19.248	-0.448	-0.448	0.000	0.000	0.000	0.000
269	A	266	THR	0	-0.019	-0.004	22.462	0.009	0.009	0.000	0.000	0.000	0.000
270	A	267	TYR	0	-0.037	-0.035	15.190	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	268	PHE	0	0.010	0.002	19.879	0.027	0.027	0.000	0.000	0.000	0.000
272	A	269	GLU	-1	-0.788	-0.885	14.605	-0.808	-0.808	0.000	0.000	0.000	0.000
273	A	270	GLU	-1	-0.890	-0.914	18.530	-0.329	-0.329	0.000	0.000	0.000	0.000
274	A	271	PHE	0	0.015	0.001	18.693	-0.043	-0.043	0.000	0.000	0.000	0.000
275	A	272	GLY	0	0.062	0.030	20.577	0.036	0.036	0.000	0.000	0.000	0.000
276	A	273	VAL	0	-0.020	-0.009	22.066	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	274	ARG	1	0.817	0.908	18.093	0.340	0.340	0.000	0.000	0.000	0.000
278	A	275	THR	0	-0.019	-0.011	22.825	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	276	VAL	0	0.003	-0.007	21.056	0.006	0.006	0.000	0.000	0.000	0.000
280	A	277	GLU	-1	-0.825	-0.892	22.838	-0.074	-0.074	0.000	0.000	0.000	0.000
281	A	278	VAL	0	0.003	0.014	24.083	0.002	0.002	0.000	0.000	0.000	0.000
282	A	279	LYS	1	0.830	0.897	26.080	0.071	0.071	0.000	0.000	0.000	0.000
283	A	280	ASP	-1	-0.861	-0.922	29.404	-0.026	-0.026	0.000	0.000	0.000	0.000
284	A	281	GLY	0	0.023	0.015	31.452	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	282	LYS	1	0.862	0.940	30.982	0.036	0.036	0.000	0.000	0.000	0.000
286	A	283	PHE	0	0.067	0.021	22.137	0.004	0.004	0.000	0.000	0.000	0.000
287	A	284	LEU	0	-0.042	-0.018	27.403	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	285	ILE	0	0.048	0.026	25.016	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	286	ASN	0	0.000	-0.027	26.802	0.002	0.002	0.000	0.000	0.000	0.000
290	A	287	ASN	0	-0.048	-0.027	28.705	0.011	0.011	0.000	0.000	0.000	0.000
291	A	288	LYS	1	0.808	0.916	30.552	0.136	0.136	0.000	0.000	0.000	0.000
292	A	289	PRO	0	-0.026	-0.021	30.788	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	290	PHE	0	0.009	-0.003	26.815	0.001	0.001	0.000	0.000	0.000	0.000
294	A	291	TYR	0	-0.046	-0.040	30.672	0.010	0.010	0.000	0.000	0.000	0.000
295	A	292	PHE	0	-0.009	0.008	23.697	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	293	LYS	1	0.860	0.941	29.243	0.108	0.108	0.000	0.000	0.000	0.000
297	A	294	GLY	0	0.045	0.019	28.507	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	295	PHE	0	-0.012	0.004	27.191	0.012	0.012	0.000	0.000	0.000	0.000
299	A	296	GLY	0	0.060	0.045	24.388	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	297	LYS	1	0.821	0.892	22.920	0.175	0.175	0.000	0.000	0.000	0.000
301	A	298	HIS	0	0.075	0.055	21.990	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	299	GLU	-1	-0.796	-0.866	17.338	-0.335	-0.335	0.000	0.000	0.000	0.000
303	A	300	ASP	-1	-0.750	-0.858	21.619	-0.078	-0.078	0.000	0.000	0.000	0.000
304	A	301	SER	0	0.002	0.001	24.933	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	302	TYR	0	0.018	-0.013	27.884	0.006	0.006	0.000	0.000	0.000	0.000
306	A	303	VAL	0	0.017	0.024	29.723	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	304	ASN	0	0.044	0.019	25.089	0.004	0.004	0.000	0.000	0.000	0.000
308	A	305	GLY	0	0.033	0.022	24.671	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	306	ARG	1	0.827	0.879	19.098	0.116	0.116	0.000	0.000	0.000	0.000
310	A	307	GLY	0	-0.038	-0.008	20.145	-0.029	-0.029	0.000	0.000	0.000	0.000
311	A	308	ILE	0	-0.015	-0.005	18.502	0.008	0.008	0.000	0.000	0.000	0.000
312	A	309	ASN	0	0.019	-0.005	21.213	0.013	0.013	0.000	0.000	0.000	0.000
313	A	310	GLU	-1	-0.868	-0.945	22.386	-0.283	-0.283	0.000	0.000	0.000	0.000
314	A	311	ALA	0	-0.003	0.006	24.835	0.004	0.004	0.000	0.000	0.000	0.000
315	A	312	ILE	0	-0.021	-0.017	26.007	0.010	0.010	0.000	0.000	0.000	0.000
316	A	313	ASN	0	0.037	0.020	21.428	0.017	0.017	0.000	0.000	0.000	0.000
317	A	314	ILE	0	0.041	0.028	25.521	0.005	0.005	0.000	0.000	0.000	0.000
318	A	315	LYS	1	0.917	0.970	28.306	0.115	0.115	0.000	0.000	0.000	0.000
319	A	316	ASP	-1	-0.712	-0.839	26.866	-0.136	-0.136	0.000	0.000	0.000	0.000
320	A	317	PHE	0	0.070	0.022	22.240	0.011	0.011	0.000	0.000	0.000	0.000
321	A	318	ASN	0	-0.021	-0.011	28.447	0.011	0.011	0.000	0.000	0.000	0.000
322	A	319	LEU	0	-0.064	-0.025	31.772	0.010	0.010	0.000	0.000	0.000	0.000
323	A	320	MET	0	-0.013	-0.007	26.202	0.006	0.006	0.000	0.000	0.000	0.000
324	A	321	LYS	1	0.874	0.927	30.953	0.162	0.162	0.000	0.000	0.000	0.000
325	A	322	TRP	0	-0.072	-0.032	33.277	0.007	0.007	0.000	0.000	0.000	0.000
326	A	323	ILE	0	-0.054	-0.030	33.386	0.007	0.007	0.000	0.000	0.000	0.000
327	A	324	GLY	0	0.063	0.033	35.042	0.006	0.006	0.000	0.000	0.000	0.000
328	A	325	ALA	0	-0.050	-0.016	30.127	0.002	0.002	0.000	0.000	0.000	0.000
329	A	326	ASN	0	-0.011	-0.052	29.118	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	327	SER	0	-0.011	-0.006	25.092	-0.012	-0.012	0.000	0.000	0.000	0.000
331	A	328	PHE	0	-0.043	-0.034	20.063	0.015	0.015	0.000	0.000	0.000	0.000
332	A	329	ARG	1	0.825	0.904	20.029	0.060	0.060	0.000	0.000	0.000	0.000
333	A	330	THR	0	0.018	0.012	16.237	0.007	0.007	0.000	0.000	0.000	0.000
334	A	331	SER	0	-0.062	-0.071	17.612	0.002	0.002	0.000	0.000	0.000	0.000
335	A	332	HIS	1	0.750	0.873	17.815	0.056	0.056	0.000	0.000	0.000	0.000
336	A	333	TYR	0	0.024	0.000	14.292	0.033	0.033	0.000	0.000	0.000	0.000
337	A	334	PRO	0	0.052	0.055	10.274	0.013	0.013	0.000	0.000	0.000	0.000
338	A	335	TYR	0	0.024	0.027	13.254	0.028	0.028	0.000	0.000	0.000	0.000
339	A	336	SER	0	-0.007	-0.020	13.605	-0.091	-0.091	0.000	0.000	0.000	0.000
340	A	337	GLU	-1	-0.785	-0.914	10.958	-0.903	-0.903	0.000	0.000	0.000	0.000
341	A	338	GLU	-1	-0.796	-0.867	14.402	-0.460	-0.460	0.000	0.000	0.000	0.000
342	A	339	ILE	0	-0.046	-0.017	17.889	0.034	0.034	0.000	0.000	0.000	0.000
343	A	340	MET	0	-0.008	0.007	14.325	0.061	0.061	0.000	0.000	0.000	0.000
344	A	341	ARG	1	0.861	0.913	15.550	0.592	0.592	0.000	0.000	0.000	0.000
345	A	342	LEU	0	-0.016	0.002	18.954	0.035	0.035	0.000	0.000	0.000	0.000
346	A	343	ALA	0	0.022	-0.004	20.266	0.029	0.029	0.000	0.000	0.000	0.000
347	A	344	ASP	-1	-0.743	-0.853	18.566	-0.440	-0.440	0.000	0.000	0.000	0.000
348	A	345	ARG	1	0.815	0.886	21.907	0.257	0.257	0.000	0.000	0.000	0.000
349	A	346	GLU	-1	-0.858	-0.911	24.901	-0.164	-0.164	0.000	0.000	0.000	0.000
350	A	347	GLY	0	-0.018	0.020	25.420	0.019	0.019	0.000	0.000	0.000	0.000
351	A	348	ILE	0	-0.038	-0.027	24.047	0.021	0.021	0.000	0.000	0.000	0.000
352	A	349	VAL	0	-0.014	-0.007	22.996	-0.025	-0.025	0.000	0.000	0.000	0.000
353	A	350	VAL	0	0.000	-0.016	18.051	0.015	0.015	0.000	0.000	0.000	0.000
354	A	351	ILE	0	-0.049	-0.022	18.855	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	352	ASP	-1	-0.807	-0.929	13.502	-0.559	-0.559	0.000	0.000	0.000	0.000
356	A	353	GLU	-1	-0.743	-0.827	14.960	-0.027	-0.027	0.000	0.000	0.000	0.000
357	A	354	THR	0	0.000	0.000	10.906	-0.052	-0.052	0.000	0.000	0.000	0.000
358	A	355	PRO	0	0.002	-0.020	11.009	0.014	0.014	0.000	0.000	0.000	0.000
359	A	356	ALA	0	-0.025	0.006	13.594	0.044	0.044	0.000	0.000	0.000	0.000
360	A	357	VAL	0	-0.031	-0.019	15.165	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	358	GLY	0	0.069	0.029	18.758	0.010	0.010	0.000	0.000	0.000	0.000
362	A	359	LEU	0	-0.021	-0.001	16.255	0.018	0.018	0.000	0.000	0.000	0.000
363	A	360	HIS	0	0.038	-0.023	20.500	0.008	0.008	0.000	0.000	0.000	0.000
364	A	361	LEU	0	-0.025	0.013	22.754	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	362	ASN	0	-0.066	-0.038	26.248	-0.010	-0.010	0.000	0.000	0.000	0.000
366	A	363	PHE	0	-0.001	0.034	26.316	-0.013	-0.013	0.000	0.000	0.000	0.000
367	A	364	MET	0	0.000	-0.014	26.921	0.002	0.002	0.000	0.000	0.000	0.000
368	A	365	ALA	0	-0.004	-0.012	30.102	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	366	THR	0	0.048	0.015	32.103	0.003	0.003	0.000	0.000	0.000	0.000
370	A	367	GLY	0	0.006	0.012	35.794	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	368	PHE	0	-0.057	-0.035	39.237	0.002	0.002	0.000	0.000	0.000	0.000
372	A	369	GLY	0	0.006	0.004	41.690	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	370	GLY	0	0.002	0.004	38.320	0.000	0.000	0.000	0.000	0.000	0.000
374	A	371	ASP	-1	-0.947	-0.983	33.721	0.077	0.077	0.000	0.000	0.000	0.000
375	A	372	ALA	0	0.029	0.015	35.627	0.003	0.003	0.000	0.000	0.000	0.000
376	A	373	PRO	0	-0.029	-0.004	34.375	0.000	0.000	0.000	0.000	0.000	0.000
377	A	374	LYS	1	0.846	0.918	33.064	-0.090	-0.090	0.000	0.000	0.000	0.000
378	A	375	ARG	1	0.812	0.889	25.363	-0.172	-0.172	0.000	0.000	0.000	0.000
379	A	376	ASP	-1	-0.835	-0.901	27.046	0.184	0.184	0.000	0.000	0.000	0.000
380	A	377	THR	0	0.020	-0.036	22.781	0.013	0.013	0.000	0.000	0.000	0.000
381	A	378	TRP	0	-0.013	-0.022	19.052	0.033	0.033	0.000	0.000	0.000	0.000
382	A	379	LYS	1	0.796	0.901	22.239	-0.162	-0.162	0.000	0.000	0.000	0.000
383	A	380	GLU	-1	-0.850	-0.919	23.599	0.192	0.192	0.000	0.000	0.000	0.000
384	A	381	ILE	0	-0.063	-0.001	18.260	0.012	0.012	0.000	0.000	0.000	0.000
385	A	382	GLY	0	0.041	0.020	17.400	0.029	0.029	0.000	0.000	0.000	0.000
386	A	383	THR	0	0.029	0.012	14.238	0.066	0.066	0.000	0.000	0.000	0.000
387	A	384	LYS	1	0.846	0.928	11.981	-1.030	-1.030	0.000	0.000	0.000	0.000
388	A	385	GLU	-1	-0.826	-0.918	9.797	1.169	1.169	0.000	0.000	0.000	0.000
389	A	386	ALA	0	-0.017	-0.015	8.092	0.431	0.431	0.000	0.000	0.000	0.000
390	A	387	HIS	0	0.003	-0.010	8.464	-0.048	-0.048	0.000	0.000	0.000	0.000
391	A	388	GLU	-1	-0.816	-0.906	7.304	1.903	1.903	0.000	0.000	0.000	0.000
392	A	389	ARG	1	0.887	0.954	3.579	-0.359	0.097	0.006	-0.089	-0.374	0.000
393	A	390	ILE	0	0.018	0.004	3.905	-1.292	-0.995	0.000	-0.087	-0.210	0.000
394	A	391	LEU	0	0.002	0.010	6.299	-0.544	-0.544	0.000	0.000	0.000	0.000
395	A	392	ARG	1	0.889	0.936	2.313	-8.992	-7.083	1.661	-1.461	-2.109	0.006
396	A	393	GLU	-1	-0.853	-0.888	2.103	-4.240	-4.104	3.776	-1.613	-2.299	-0.007
397	A	394	LEU	0	-0.017	-0.001	3.708	-0.018	0.103	0.017	-0.044	-0.094	0.000
398	A	395	VAL	0	-0.018	-0.006	6.757	-0.028	-0.028	0.000	0.000	0.000	0.000
399	A	396	SER	0	-0.021	-0.010	4.062	0.766	0.859	0.000	-0.021	-0.071	0.000
400	A	397	ARG	1	0.735	0.849	6.023	1.318	1.318	0.000	0.000	0.000	0.000
401	A	398	ASP	-1	-0.787	-0.891	7.950	-0.718	-0.718	0.000	0.000	0.000	0.000
402	A	399	LYS	1	0.814	0.905	8.127	1.911	1.911	0.000	0.000	0.000	0.000
403	A	400	ASN	0	-0.027	-0.036	11.635	0.172	0.172	0.000	0.000	0.000	0.000
404	A	401	HIS	1	0.783	0.902	13.252	0.772	0.772	0.000	0.000	0.000	0.000
405	A	402	PRO	0	-0.013	0.007	16.569	0.019	0.019	0.000	0.000	0.000	0.000
406	A	403	CYS	0	-0.006	0.002	18.696	0.027	0.027	0.000	0.000	0.000	0.000
407	A	404	VAL	0	0.020	0.033	14.378	0.047	0.047	0.000	0.000	0.000	0.000
408	A	405	VAL	0	-0.013	-0.013	17.663	0.001	0.001	0.000	0.000	0.000	0.000
409	A	406	MET	0	-0.031	-0.022	17.941	0.040	0.040	0.000	0.000	0.000	0.000
410	A	407	TRP	0	0.000	0.004	11.269	-0.027	-0.027	0.000	0.000	0.000	0.000
411	A	408	SER	0	-0.050	-0.056	15.321	0.071	0.071	0.000	0.000	0.000	0.000
412	A	409	VAL	0	0.057	0.013	13.665	-0.020	-0.020	0.000	0.000	0.000	0.000
413	A	410	ALA	0	0.026	0.006	14.586	0.038	0.038	0.000	0.000	0.000	0.000
414	A	411	ASN	0	0.025	0.032	17.231	-0.036	-0.036	0.000	0.000	0.000	0.000
415	A	412	GLU	-1	-0.941	-0.980	20.359	0.031	0.031	0.000	0.000	0.000	0.000
416	A	413	PRO	0	0.023	0.025	20.387	0.008	0.008	0.000	0.000	0.000	0.000
417	A	414	ASP	-1	-0.739	-0.822	22.454	0.122	0.122	0.000	0.000	0.000	0.000
418	A	415	SER	0	0.005	-0.015	24.364	0.006	0.006	0.000	0.000	0.000	0.000
419	A	416	ASP	-1	-0.745	-0.820	25.633	0.091	0.091	0.000	0.000	0.000	0.000
420	A	417	SER	0	-0.010	-0.011	27.418	-0.008	-0.008	0.000	0.000	0.000	0.000
421	A	418	GLU	-1	-0.892	-0.965	27.077	0.143	0.143	0.000	0.000	0.000	0.000
422	A	419	GLY	0	0.020	0.006	24.587	0.007	0.007	0.000	0.000	0.000	0.000
423	A	420	ALA	0	0.006	0.012	22.449	0.029	0.029	0.000	0.000	0.000	0.000
424	A	421	LYS	1	0.854	0.912	21.479	-0.153	-0.153	0.000	0.000	0.000	0.000
425	A	422	GLU	-1	-0.883	-0.955	21.268	0.240	0.240	0.000	0.000	0.000	0.000
426	A	423	TYR	0	-0.049	-0.018	15.068	0.081	0.081	0.000	0.000	0.000	0.000
427	A	424	PHE	0	0.025	-0.016	16.684	0.058	0.058	0.000	0.000	0.000	0.000
428	A	425	GLU	-1	-0.834	-0.882	17.025	0.210	0.210	0.000	0.000	0.000	0.000
429	A	426	PRO	0	-0.009	-0.006	14.591	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	427	LEU	0	0.034	0.025	11.490	0.086	0.086	0.000	0.000	0.000	0.000
431	A	428	ILE	0	0.019	0.019	12.883	-0.014	-0.014	0.000	0.000	0.000	0.000
432	A	429	LYS	1	0.803	0.886	13.104	-0.563	-0.563	0.000	0.000	0.000	0.000
433	A	430	LEU	0	-0.025	-0.011	7.628	0.007	0.007	0.000	0.000	0.000	0.000
434	A	431	THR	0	0.007	-0.026	10.180	-0.071	-0.071	0.000	0.000	0.000	0.000
435	A	432	LYS	1	0.814	0.908	11.228	-0.121	-0.121	0.000	0.000	0.000	0.000
436	A	433	GLU	-1	-0.863	-0.912	10.500	0.446	0.446	0.000	0.000	0.000	0.000
437	A	434	LEU	0	-0.025	-0.004	6.132	-0.013	-0.013	0.000	0.000	0.000	0.000
438	A	435	ASP	-1	-0.655	-0.800	9.045	-0.710	-0.710	0.000	0.000	0.000	0.000
439	A	436	PRO	0	0.009	0.012	10.535	0.134	0.134	0.000	0.000	0.000	0.000
440	A	437	GLN	0	-0.003	-0.009	13.570	0.107	0.107	0.000	0.000	0.000	0.000
441	A	438	LYS	1	0.745	0.877	13.722	0.229	0.229	0.000	0.000	0.000	0.000
442	A	439	ARG	1	0.786	0.877	13.723	0.507	0.507	0.000	0.000	0.000	0.000
443	A	440	PRO	0	-0.021	-0.008	17.221	0.036	0.036	0.000	0.000	0.000	0.000
444	A	441	VAL	0	-0.015	-0.011	15.276	-0.028	-0.028	0.000	0.000	0.000	0.000
445	A	442	THR	0	-0.018	-0.033	17.777	0.023	0.023	0.000	0.000	0.000	0.000
446	A	443	VAL	0	0.010	-0.003	18.259	0.014	0.014	0.000	0.000	0.000	0.000
447	A	444	VAL	0	0.002	0.022	20.457	-0.005	-0.005	0.000	0.000	0.000	0.000
448	A	445	THR	0	0.003	0.000	22.670	0.016	0.016	0.000	0.000	0.000	0.000
449	A	446	TYR	0	0.020	-0.026	25.532	-0.015	-0.015	0.000	0.000	0.000	0.000
450	A	447	LEU	0	0.030	-0.015	28.082	0.003	0.003	0.000	0.000	0.000	0.000
451	A	448	MET	0	0.003	0.020	31.165	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	449	SER	0	-0.036	-0.020	27.714	0.007	0.007	0.000	0.000	0.000	0.000
453	A	450	THR	0	0.014	-0.009	30.621	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	451	PRO	0	0.022	0.013	33.006	0.008	0.008	0.000	0.000	0.000	0.000
455	A	452	ASP	-1	-0.850	-0.894	34.174	0.053	0.053	0.000	0.000	0.000	0.000
456	A	453	ARG	1	0.784	0.872	32.737	-0.067	-0.067	0.000	0.000	0.000	0.000
457	A	454	CYS	0	-0.097	-0.021	27.879	0.012	0.012	0.000	0.000	0.000	0.000
458	A	455	LYS	1	0.875	0.932	26.434	-0.119	-0.119	0.000	0.000	0.000	0.000
459	A	456	VAL	0	-0.016	-0.024	22.370	0.010	0.010	0.000	0.000	0.000	0.000
460	A	457	GLY	0	0.020	-0.003	24.761	-0.007	-0.007	0.000	0.000	0.000	0.000
461	A	458	ASP	-1	-0.865	-0.925	27.270	0.071	0.071	0.000	0.000	0.000	0.000
462	A	459	ILE	0	-0.066	-0.030	21.052	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	460	VAL	0	-0.061	-0.003	21.298	0.003	0.003	0.000	0.000	0.000	0.000
464	A	461	ASP	-1	-0.772	-0.877	20.106	-0.008	-0.008	0.000	0.000	0.000	0.000
465	A	462	VAL	0	-0.002	-0.025	23.078	-0.014	-0.014	0.000	0.000	0.000	0.000
466	A	463	LEU	0	0.021	0.031	24.134	0.009	0.009	0.000	0.000	0.000	0.000
467	A	464	CYS	0	-0.029	0.002	23.536	-0.018	-0.018	0.000	0.000	0.000	0.000
468	A	465	LEU	0	-0.028	-0.015	25.643	0.013	0.013	0.000	0.000	0.000	0.000
469	A	466	ASN	0	0.007	0.004	24.921	-0.019	-0.019	0.000	0.000	0.000	0.000
470	A	467	ARG	1	0.782	0.869	28.748	-0.012	-0.012	0.000	0.000	0.000	0.000
471	A	468	TYR	0	-0.005	-0.029	28.926	-0.007	-0.007	0.000	0.000	0.000	0.000
472	A	469	TYR	0	0.005	-0.020	35.044	0.003	0.003	0.000	0.000	0.000	0.000
473	A	470	GLY	0	0.074	0.028	38.403	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	471	TRP	0	-0.071	-0.026	35.814	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	472	TYR	0	0.005	-0.007	31.821	0.001	0.001	0.000	0.000	0.000	0.000
476	A	473	VAL	0	0.019	0.021	37.134	0.004	0.004	0.000	0.000	0.000	0.000
477	A	474	ALA	0	0.051	0.025	39.641	-0.004	-0.004	0.000	0.000	0.000	0.000
478	A	475	GLY	0	-0.009	0.015	42.483	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	476	GLY	0	-0.008	-0.025	43.027	0.002	0.002	0.000	0.000	0.000	0.000
480	A	477	ASP	-1	-0.920	-0.956	45.489	0.000	0.000	0.000	0.000	0.000	0.000
481	A	478	LEU	0	0.049	0.002	43.016	0.001	0.001	0.000	0.000	0.000	0.000
482	A	479	GLU	-1	-0.872	-0.937	45.350	-0.011	-0.011	0.000	0.000	0.000	0.000
483	A	480	GLU	-1	-0.778	-0.847	45.090	0.010	0.010	0.000	0.000	0.000	0.000
484	A	481	ALA	0	-0.040	-0.026	41.448	0.002	0.002	0.000	0.000	0.000	0.000
485	A	482	LYS	1	0.796	0.900	41.820	0.013	0.013	0.000	0.000	0.000	0.000
486	A	483	ARG	1	0.755	0.847	43.193	-0.011	-0.011	0.000	0.000	0.000	0.000
487	A	484	MET	0	-0.005	-0.003	40.315	0.001	0.001	0.000	0.000	0.000	0.000
488	A	485	LEU	0	0.007	0.015	36.215	0.002	0.002	0.000	0.000	0.000	0.000
489	A	486	GLU	-1	-0.812	-0.898	38.923	-0.008	-0.008	0.000	0.000	0.000	0.000
490	A	487	ASP	-1	-0.896	-0.948	40.985	0.013	0.013	0.000	0.000	0.000	0.000
491	A	488	GLU	-1	-0.754	-0.826	33.444	0.022	0.022	0.000	0.000	0.000	0.000
492	A	489	LEU	0	-0.007	-0.019	34.587	0.002	0.002	0.000	0.000	0.000	0.000
493	A	490	LYS	1	0.927	0.967	36.947	-0.005	-0.005	0.000	0.000	0.000	0.000
494	A	491	GLY	0	0.022	0.012	37.852	0.001	0.001	0.000	0.000	0.000	0.000
495	A	492	TRP	0	-0.009	-0.031	29.731	0.006	0.006	0.000	0.000	0.000	0.000
496	A	493	GLU	-1	-0.897	-0.942	34.232	-0.009	-0.009	0.000	0.000	0.000	0.000
497	A	494	GLU	-1	-0.981	-0.976	36.255	0.020	0.020	0.000	0.000	0.000	0.000
498	A	495	ARG	1	0.731	0.844	30.414	-0.067	-0.067	0.000	0.000	0.000	0.000
499	A	496	CYS	0	-0.036	-0.022	30.592	0.006	0.006	0.000	0.000	0.000	0.000
500	A	497	PRO	0	0.031	0.024	32.675	-0.007	-0.007	0.000	0.000	0.000	0.000
501	A	498	LYS	1	0.789	0.877	31.448	0.000	0.000	0.000	0.000	0.000	0.000
502	A	499	THR	0	0.026	0.017	26.969	-0.007	-0.007	0.000	0.000	0.000	0.000
503	A	500	PRO	0	-0.034	0.000	27.337	0.001	0.001	0.000	0.000	0.000	0.000
504	A	501	ILE	0	0.023	0.010	28.469	0.006	0.006	0.000	0.000	0.000	0.000
505	A	502	MET	0	-0.005	0.015	25.614	-0.011	-0.011	0.000	0.000	0.000	0.000
506	A	503	PHE	0	0.017	0.007	28.754	0.010	0.010	0.000	0.000	0.000	0.000
507	A	504	THR	0	0.012	-0.005	23.629	-0.011	-0.011	0.000	0.000	0.000	0.000
508	A	505	GLU	-1	-0.826	-0.912	24.943	-0.040	-0.040	0.000	0.000	0.000	0.000
509	A	506	TYR	0	0.014	-0.011	28.718	0.007	0.007	0.000	0.000	0.000	0.000
510	A	507	GLY	0	0.040	0.018	32.463	-0.008	-0.008	0.000	0.000	0.000	0.000
511	A	508	ALA	0	0.007	0.005	34.511	0.006	0.006	0.000	0.000	0.000	0.000
512	A	509	ASP	-1	-0.856	-0.905	34.961	-0.023	-0.023	0.000	0.000	0.000	0.000
513	A	510	THR	0	-0.013	-0.011	37.211	0.003	0.003	0.000	0.000	0.000	0.000
514	A	511	VAL	0	-0.017	-0.001	38.773	-0.004	-0.004	0.000	0.000	0.000	0.000
515	A	512	ALA	0	0.017	0.006	40.412	0.001	0.001	0.000	0.000	0.000	0.000
516	A	513	GLY	0	-0.011	-0.007	42.137	0.001	0.001	0.000	0.000	0.000	0.000
517	A	514	LEU	0	-0.049	-0.010	44.131	0.002	0.002	0.000	0.000	0.000	0.000
518	A	515	HIS	1	0.767	0.835	46.249	0.030	0.030	0.000	0.000	0.000	0.000
519	A	516	ASP	-1	-0.849	-0.937	48.957	-0.013	-0.013	0.000	0.000	0.000	0.000
520	A	517	THR	0	-0.068	-0.020	50.968	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	518	VAL	0	-0.018	-0.002	52.901	0.000	0.000	0.000	0.000	0.000	0.000
522	A	519	PRO	0	-0.003	0.000	47.391	0.001	0.001	0.000	0.000	0.000	0.000
523	A	520	VAL	0	0.048	0.038	47.252	0.002	0.002	0.000	0.000	0.000	0.000
524	A	521	MET	0	-0.019	0.006	41.159	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	522	PHE	0	0.022	-0.006	38.867	0.001	0.001	0.000	0.000	0.000	0.000
526	A	523	THR	0	-0.031	-0.018	42.562	-0.003	-0.003	0.000	0.000	0.000	0.000
527	A	524	GLU	-1	-0.767	-0.917	42.491	-0.042	-0.042	0.000	0.000	0.000	0.000
528	A	525	GLU	-1	-0.761	-0.869	43.742	-0.030	-0.030	0.000	0.000	0.000	0.000
529	A	526	TYR	0	-0.006	-0.014	41.566	0.000	0.000	0.000	0.000	0.000	0.000
530	A	527	GLN	0	0.020	0.006	36.653	0.000	0.000	0.000	0.000	0.000	0.000
531	A	528	VAL	0	-0.007	-0.011	40.700	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	529	GLU	-1	-0.884	-0.949	42.906	-0.025	-0.025	0.000	0.000	0.000	0.000
533	A	530	TYR	0	-0.033	-0.008	35.696	0.003	0.003	0.000	0.000	0.000	0.000
534	A	531	TYR	0	-0.020	-0.034	33.782	0.001	0.001	0.000	0.000	0.000	0.000
535	A	532	LYS	1	0.893	0.970	39.656	0.024	0.024	0.000	0.000	0.000	0.000
536	A	533	ALA	0	-0.008	-0.007	42.798	0.001	0.001	0.000	0.000	0.000	0.000
537	A	534	ASN	0	-0.029	-0.036	37.687	0.003	0.003	0.000	0.000	0.000	0.000
538	A	535	HIS	0	0.094	0.038	36.978	-0.002	-0.002	0.000	0.000	0.000	0.000
539	A	536	GLU	-1	-0.884	-0.921	39.794	-0.020	-0.020	0.000	0.000	0.000	0.000
540	A	537	VAL	0	-0.023	-0.008	39.789	0.001	0.001	0.000	0.000	0.000	0.000
541	A	538	MET	0	-0.021	0.018	34.195	0.001	0.001	0.000	0.000	0.000	0.000
542	A	539	ASP	-1	-0.773	-0.838	38.154	-0.044	-0.044	0.000	0.000	0.000	0.000
543	A	540	LYS	1	0.759	0.868	40.125	0.011	0.011	0.000	0.000	0.000	0.000
544	A	541	CYS	0	-0.085	-0.017	36.711	0.002	0.002	0.000	0.000	0.000	0.000
545	A	542	LYS	1	0.956	0.967	37.440	0.009	0.009	0.000	0.000	0.000	0.000
546	A	543	ASN	0	0.010	0.005	33.329	-0.008	-0.008	0.000	0.000	0.000	0.000
547	A	544	PHE	0	-0.001	-0.001	32.552	-0.002	-0.002	0.000	0.000	0.000	0.000
548	A	545	VAL	0	0.014	-0.016	28.423	-0.004	-0.004	0.000	0.000	0.000	0.000
549	A	546	GLY	0	0.024	0.004	29.549	-0.011	-0.011	0.000	0.000	0.000	0.000
550	A	547	GLU	-1	-0.778	-0.829	30.590	-0.048	-0.048	0.000	0.000	0.000	0.000
551	A	548	GLN	0	-0.021	-0.021	24.233	-0.005	-0.005	0.000	0.000	0.000	0.000
552	A	549	VAL	0	-0.007	0.000	28.988	0.009	0.009	0.000	0.000	0.000	0.000
553	A	550	TRP	0	-0.025	0.008	23.839	-0.013	-0.013	0.000	0.000	0.000	0.000
554	A	551	ASN	0	0.043	-0.006	25.602	0.000	0.000	0.000	0.000	0.000	0.000
555	A	552	PHE	0	0.009	0.003	27.666	0.001	0.001	0.000	0.000	0.000	0.000
556	A	553	ALA	0	-0.056	-0.037	29.174	0.003	0.003	0.000	0.000	0.000	0.000
557	A	554	ASP	-1	-0.820	-0.887	29.799	-0.052	-0.052	0.000	0.000	0.000	0.000
558	A	555	PHE	0	-0.014	-0.006	26.811	-0.008	-0.008	0.000	0.000	0.000	0.000
559	A	556	ALA	0	0.019	0.022	27.712	0.011	0.011	0.000	0.000	0.000	0.000
560	A	557	THR	0	0.004	-0.016	27.269	-0.004	-0.004	0.000	0.000	0.000	0.000
561	A	558	SER	0	0.019	0.012	27.392	-0.004	-0.004	0.000	0.000	0.000	0.000
562	A	559	GLN	0	0.003	-0.001	29.724	-0.003	-0.003	0.000	0.000	0.000	0.000
563	A	560	GLY	0	0.076	0.024	33.179	0.006	0.006	0.000	0.000	0.000	0.000
564	A	561	ILE	0	-0.017	-0.008	35.381	-0.004	-0.004	0.000	0.000	0.000	0.000
565	A	562	ILE	0	0.021	0.021	33.311	-0.002	-0.002	0.000	0.000	0.000	0.000
566	A	563	ARG	1	0.820	0.904	30.901	0.002	0.002	0.000	0.000	0.000	0.000
567	A	564	VAL	0	0.048	0.032	35.225	0.001	0.001	0.000	0.000	0.000	0.000
568	A	565	GLN	0	-0.009	-0.002	35.530	-0.006	-0.006	0.000	0.000	0.000	0.000
569	A	566	GLY	0	0.032	0.011	31.789	-0.006	-0.006	0.000	0.000	0.000	0.000
570	A	567	ASN	0	-0.047	-0.026	29.685	0.003	0.003	0.000	0.000	0.000	0.000
571	A	568	LYS	1	0.889	0.937	32.065	0.031	0.031	0.000	0.000	0.000	0.000
572	A	569	LYS	1	0.833	0.916	31.663	0.019	0.019	0.000	0.000	0.000	0.000
573	A	570	GLY	0	-0.010	0.027	32.251	-0.003	-0.003	0.000	0.000	0.000	0.000
574	A	571	ILE	0	0.015	0.007	32.897	0.005	0.005	0.000	0.000	0.000	0.000
575	A	572	PHE	0	-0.016	-0.018	32.724	0.003	0.003	0.000	0.000	0.000	0.000
576	A	573	THR	0	-0.002	-0.042	34.018	0.000	0.000	0.000	0.000	0.000	0.000
577	A	574	ARG	1	0.867	0.927	27.894	0.070	0.070	0.000	0.000	0.000	0.000
578	A	575	GLU	-1	-0.871	-0.911	32.033	-0.072	-0.072	0.000	0.000	0.000	0.000
579	A	576	ARG	1	0.705	0.817	26.791	0.123	0.123	0.000	0.000	0.000	0.000
580	A	577	LYS	1	0.917	0.969	34.205	0.071	0.071	0.000	0.000	0.000	0.000
581	A	578	PRO	0	0.000	0.013	37.317	0.000	0.000	0.000	0.000	0.000	0.000
582	A	579	LYS	1	0.843	0.914	36.060	0.054	0.054	0.000	0.000	0.000	0.000
583	A	580	MET	0	-0.032	-0.022	40.358	-0.002	-0.002	0.000	0.000	0.000	0.000
584	A	581	ILE	0	0.002	0.012	37.731	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	582	ALA	0	-0.003	0.006	37.728	-0.002	-0.002	0.000	0.000	0.000	0.000
586	A	583	HIS	0	-0.005	-0.020	38.653	-0.004	-0.004	0.000	0.000	0.000	0.000
587	A	584	SER	0	-0.013	0.007	41.616	0.000	0.000	0.000	0.000	0.000	0.000
588	A	585	LEU	0	0.040	0.009	35.030	0.001	0.001	0.000	0.000	0.000	0.000
589	A	586	ARG	1	0.886	0.969	38.433	0.073	0.073	0.000	0.000	0.000	0.000
590	A	587	GLU	-1	-0.948	-0.951	39.358	-0.057	-0.057	0.000	0.000	0.000	0.000
591	A	588	ARG	1	0.737	0.815	37.131	0.051	0.051	0.000	0.000	0.000	0.000
592	A	589	TRP	0	-0.020	-0.057	32.263	-0.004	-0.004	0.000	0.000	0.000	0.000
593	A	590	THR	0	-0.077	-0.052	37.535	-0.003	-0.003	0.000	0.000	0.000	0.000
594	A	591	ASN	0	-0.075	-0.028	39.432	-0.001	-0.001	0.000	0.000	0.000	0.000
595	A	592	ILE	0	-0.040	-0.005	36.096	0.003	0.003	0.000	0.000	0.000	0.000
596	A	593	PRO	0	-0.039	-0.008	37.054	-0.005	-0.005	0.000	0.000	0.000	0.000
597	A	594	GLU	-1	-0.758	-0.874	31.495	-0.106	-0.106	0.000	0.000	0.000	0.000
598	A	595	PHE	0	0.024	0.001	29.722	0.000	0.000	0.000	0.000	0.000	0.000
599	A	596	GLY	0	-0.018	-0.009	34.577	0.004	0.004	0.000	0.000	0.000	0.000
600	A	597	TYR	0	-0.052	-0.033	36.169	0.005	0.005	0.000	0.000	0.000	0.000
601	A	598	LYS	1	0.816	0.926	35.347	0.045	0.045	0.000	0.000	0.000	0.000
602	A	599	LYS	1	0.896	0.943	36.261	0.052	0.052	0.000	0.000	0.000	0.000

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