FMO DATABASE

FMODB ID: 5J1QZ

Calculation Name: 1F13-A-Xray372

Preferred Name: Coagulation factor XIII

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1F13

Chain ID: A

ChEMBL ID: CHEMBL4530

UniProt ID: P00488

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:

Apendix: None

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	724
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-17979830.918277
FMO2-HF: Nuclear repulsion	17689601.66049
FMO2-HF: Total energy	-290229.257787
FMO2-MP2: Total energy	-291073.791693

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

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.
-34.834	-33.291	0	-0.692	-0.85	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.998 / q_NPA : 0.980

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].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	7	ALA	0	0.057	0.018	3.747	1.149	2.692	-0.692	-0.850	0.001
4	A	8	PHE	0	-0.053	-0.025	6.149	2.414	2.414	0.000	0.000	0.000
5	A	9	GLY	0	0.112	0.076	9.048	0.531	0.531	0.000	0.000	0.000
6	A	10	GLY	0	-0.006	-0.006	11.950	0.649	0.649	0.000	0.000	0.000
7	A	11	ARG	1	0.922	0.973	13.489	15.224	15.224	0.000	0.000	0.000
8	A	12	ARG	1	0.921	0.943	16.528	14.507	14.507	0.000	0.000	0.000
9	A	13	ALA	0	0.033	0.028	16.879	-0.604	-0.604	0.000	0.000	0.000
10	A	14	VAL	0	0.043	0.032	17.964	-0.390	-0.390	0.000	0.000	0.000
11	A	15	PRO	0	-0.033	-0.015	17.750	0.159	0.159	0.000	0.000	0.000
12	A	16	PRO	0	-0.032	-0.017	19.987	0.365	0.365	0.000	0.000	0.000
13	A	17	ASN	0	0.051	0.018	23.282	-0.178	-0.178	0.000	0.000	0.000
14	A	18	ASN	0	-0.011	-0.012	24.355	0.299	0.299	0.000	0.000	0.000
15	A	19	SER	0	0.039	0.044	27.481	0.169	0.169	0.000	0.000	0.000
16	A	20	ASN	0	-0.021	-0.060	29.114	0.076	0.076	0.000	0.000	0.000
17	A	21	ALA	0	-0.006	0.020	30.671	0.054	0.054	0.000	0.000	0.000
18	A	22	ALA	0	-0.045	-0.005	26.454	-0.108	-0.108	0.000	0.000	0.000
19	A	23	GLU	-1	-0.852	-0.935	28.177	-9.018	-9.018	0.000	0.000	0.000
20	A	24	ASP	-1	-0.848	-0.911	26.689	-10.882	-10.882	0.000	0.000	0.000
21	A	25	ASP	-1	-0.925	-0.953	27.328	-10.288	-10.288	0.000	0.000	0.000
22	A	26	LEU	0	-0.083	-0.036	28.604	-0.206	-0.206	0.000	0.000	0.000
23	A	27	PRO	0	0.037	0.021	28.774	0.231	0.231	0.000	0.000	0.000
24	A	28	THR	0	0.019	0.001	31.480	0.131	0.131	0.000	0.000	0.000
25	A	29	VAL	0	-0.023	-0.006	33.542	0.326	0.326	0.000	0.000	0.000
26	A	30	GLU	-1	-0.942	-0.970	28.528	-10.836	-10.836	0.000	0.000	0.000
27	A	31	LEU	0	-0.026	-0.007	31.763	0.203	0.203	0.000	0.000	0.000
28	A	32	GLN	0	-0.015	-0.008	26.577	-0.151	-0.151	0.000	0.000	0.000
29	A	33	GLY	0	0.025	0.030	30.322	0.269	0.269	0.000	0.000	0.000
30	A	34	VAL	0	-0.056	-0.036	31.978	0.029	0.029	0.000	0.000	0.000
31	A	35	VAL	0	0.053	0.012	34.570	0.123	0.123	0.000	0.000	0.000
32	A	36	PRO	0	-0.031	0.012	37.694	0.082	0.082	0.000	0.000	0.000
33	A	37	ARG	1	0.922	0.946	36.701	8.535	8.535	0.000	0.000	0.000
34	A	38	GLY	0	0.049	0.004	39.075	-0.150	-0.150	0.000	0.000	0.000
35	A	39	VAL	0	0.005	0.039	41.405	0.177	0.177	0.000	0.000	0.000
36	A	40	ASN	0	0.001	-0.004	42.782	-0.186	-0.186	0.000	0.000	0.000
37	A	41	LEU	0	0.100	0.028	38.201	0.044	0.044	0.000	0.000	0.000
38	A	42	GLN	0	-0.042	-0.025	42.868	0.065	0.065	0.000	0.000	0.000
39	A	43	GLU	-1	-0.980	-0.975	45.980	-6.608	-6.608	0.000	0.000	0.000
40	A	44	PHE	0	0.019	-0.003	42.331	0.099	0.099	0.000	0.000	0.000
41	A	45	LEU	0	-0.026	-0.007	45.871	0.045	0.045	0.000	0.000	0.000
42	A	46	ASN	0	-0.010	-0.013	43.862	-0.214	-0.214	0.000	0.000	0.000
43	A	47	VAL	0	-0.012	0.007	44.436	0.159	0.159	0.000	0.000	0.000
44	A	48	THR	0	-0.067	-0.048	46.085	-0.042	-0.042	0.000	0.000	0.000
45	A	49	SER	0	0.005	-0.003	47.797	-0.007	-0.007	0.000	0.000	0.000
46	A	50	VAL	0	0.006	0.001	45.033	0.006	0.006	0.000	0.000	0.000
47	A	51	HIS	0	-0.012	0.002	48.308	0.010	0.010	0.000	0.000	0.000
48	A	52	LEU	0	0.015	-0.007	45.548	-0.006	-0.006	0.000	0.000	0.000
49	A	53	PHE	0	-0.007	0.009	50.034	0.015	0.015	0.000	0.000	0.000
50	A	54	LYS	1	0.924	0.955	47.859	6.361	6.361	0.000	0.000	0.000
51	A	55	GLU	-1	-0.906	-0.943	51.887	-5.830	-5.830	0.000	0.000	0.000
52	A	56	ARG	1	0.767	0.865	52.925	5.709	5.709	0.000	0.000	0.000
53	A	57	TRP	0	0.005	0.015	55.802	0.043	0.043	0.000	0.000	0.000
54	A	58	ASP	-1	-0.887	-0.956	56.042	-5.443	-5.443	0.000	0.000	0.000
55	A	59	THR	0	0.026	0.002	57.516	-0.025	-0.025	0.000	0.000	0.000
56	A	60	ASN	0	-0.033	0.004	52.167	0.017	0.017	0.000	0.000	0.000
57	A	61	LYS	1	0.926	0.959	49.645	6.116	6.116	0.000	0.000	0.000
58	A	62	VAL	0	0.024	0.032	53.862	-0.009	-0.009	0.000	0.000	0.000
59	A	63	ASP	-1	-0.896	-0.939	56.396	-5.347	-5.347	0.000	0.000	0.000
60	A	64	HIS	0	-0.060	-0.017	50.390	-0.090	-0.090	0.000	0.000	0.000
61	A	65	HIS	1	0.924	0.974	52.740	5.440	5.440	0.000	0.000	0.000
62	A	66	THR	0	-0.034	-0.059	49.527	-0.026	-0.026	0.000	0.000	0.000
63	A	67	ASP	-1	-0.897	-0.944	52.091	-5.536	-5.536	0.000	0.000	0.000
64	A	68	LYS	1	0.993	0.983	54.313	5.362	5.362	0.000	0.000	0.000
65	A	69	TYR	0	-0.072	-0.046	47.551	0.038	0.038	0.000	0.000	0.000
66	A	70	GLU	-1	-0.864	-0.916	50.560	-5.658	-5.658	0.000	0.000	0.000
67	A	71	ASN	0	0.015	-0.010	44.306	-0.137	-0.137	0.000	0.000	0.000
68	A	72	ASN	0	-0.004	-0.016	47.046	-0.026	-0.026	0.000	0.000	0.000
69	A	73	LYS	1	0.963	1.000	41.574	7.130	7.130	0.000	0.000	0.000
70	A	74	LEU	0	0.005	0.000	46.165	0.135	0.135	0.000	0.000	0.000
71	A	75	ILE	0	0.006	0.005	45.622	-0.160	-0.160	0.000	0.000	0.000
72	A	76	VAL	0	-0.026	0.015	46.141	0.159	0.159	0.000	0.000	0.000
73	A	77	ARG	1	0.869	0.924	46.753	6.017	6.017	0.000	0.000	0.000
74	A	78	ARG	1	0.714	0.816	42.292	7.087	7.087	0.000	0.000	0.000
75	A	79	GLY	0	-0.020	-0.010	46.683	0.123	0.123	0.000	0.000	0.000
76	A	80	GLN	0	0.015	0.018	48.827	0.064	0.064	0.000	0.000	0.000
77	A	81	SER	0	-0.037	-0.036	50.232	-0.090	-0.090	0.000	0.000	0.000
78	A	82	PHE	0	0.043	0.042	45.780	0.057	0.057	0.000	0.000	0.000
79	A	83	TYR	0	-0.028	-0.013	51.596	-0.069	-0.069	0.000	0.000	0.000
80	A	84	VAL	0	0.025	0.023	47.710	-0.045	-0.045	0.000	0.000	0.000
81	A	85	GLN	0	-0.010	-0.017	51.076	0.171	0.171	0.000	0.000	0.000
82	A	86	ILE	0	-0.013	0.006	46.583	-0.105	-0.105	0.000	0.000	0.000
83	A	87	ASP	-1	-0.737	-0.822	50.106	-5.852	-5.852	0.000	0.000	0.000
84	A	88	PHE	0	-0.008	-0.022	46.403	-0.162	-0.162	0.000	0.000	0.000
85	A	89	SER	0	0.010	-0.005	48.905	0.115	0.115	0.000	0.000	0.000
86	A	90	ARG	1	0.722	0.831	48.756	6.483	6.483	0.000	0.000	0.000
87	A	91	PRO	0	0.016	0.005	52.491	-0.084	-0.084	0.000	0.000	0.000
88	A	92	TYR	0	0.021	0.018	49.010	-0.005	-0.005	0.000	0.000	0.000
89	A	93	ASP	-1	-0.837	-0.939	51.796	-5.708	-5.708	0.000	0.000	0.000
90	A	94	PRO	0	-0.079	-0.050	51.597	-0.093	-0.093	0.000	0.000	0.000
91	A	95	ARG	1	0.864	0.942	51.684	5.658	5.658	0.000	0.000	0.000
92	A	96	ARG	1	0.939	0.969	49.589	6.165	6.165	0.000	0.000	0.000
93	A	97	ASP	-1	-0.742	-0.816	47.260	-6.564	-6.564	0.000	0.000	0.000
94	A	98	LEU	0	0.007	-0.002	41.885	0.047	0.047	0.000	0.000	0.000
95	A	99	PHE	0	-0.019	-0.014	42.703	-0.113	-0.113	0.000	0.000	0.000
96	A	100	ARG	1	0.918	0.975	38.716	7.917	7.917	0.000	0.000	0.000
97	A	101	VAL	0	0.025	0.029	41.652	-0.061	-0.061	0.000	0.000	0.000
98	A	102	GLU	-1	-0.800	-0.863	35.798	-8.860	-8.860	0.000	0.000	0.000
99	A	103	TYR	0	0.016	0.007	38.225	0.137	0.137	0.000	0.000	0.000
100	A	104	VAL	0	-0.012	-0.007	32.038	-0.162	-0.162	0.000	0.000	0.000
101	A	105	ILE	0	-0.007	0.011	32.776	0.132	0.132	0.000	0.000	0.000
102	A	106	GLY	0	0.085	0.030	29.391	-0.231	-0.231	0.000	0.000	0.000
103	A	107	ARG	1	0.941	0.970	21.414	12.447	12.447	0.000	0.000	0.000
104	A	108	TYR	0	-0.017	-0.023	20.210	-0.569	-0.569	0.000	0.000	0.000
105	A	109	PRO	0	0.012	0.012	25.593	-0.027	-0.027	0.000	0.000	0.000
106	A	110	GLN	0	-0.002	-0.020	25.316	-0.440	-0.440	0.000	0.000	0.000
107	A	111	GLU	-1	-0.874	-0.937	29.215	-8.795	-8.795	0.000	0.000	0.000
108	A	112	ASN	0	-0.043	-0.024	28.210	0.091	0.091	0.000	0.000	0.000
109	A	113	LYS	1	0.875	0.947	27.086	11.005	11.005	0.000	0.000	0.000
110	A	114	GLY	0	0.046	0.026	31.840	0.116	0.116	0.000	0.000	0.000
111	A	115	THR	0	0.020	0.013	30.745	0.068	0.068	0.000	0.000	0.000
112	A	116	TYR	0	-0.028	-0.022	31.665	-0.068	-0.068	0.000	0.000	0.000
113	A	117	ILE	0	-0.005	-0.015	33.591	0.037	0.037	0.000	0.000	0.000
114	A	118	PRO	0	0.020	0.029	35.660	0.176	0.176	0.000	0.000	0.000
115	A	119	VAL	0	-0.010	-0.022	38.331	0.128	0.128	0.000	0.000	0.000
116	A	120	PRO	0	-0.041	-0.019	41.861	0.053	0.053	0.000	0.000	0.000
117	A	121	ILE	0	0.043	0.019	43.820	0.125	0.125	0.000	0.000	0.000
118	A	122	VAL	0	-0.055	-0.027	47.159	-0.033	-0.033	0.000	0.000	0.000
119	A	123	SER	0	-0.030	-0.027	49.579	0.043	0.043	0.000	0.000	0.000
120	A	124	GLU	-1	-0.860	-0.951	52.677	-5.510	-5.510	0.000	0.000	0.000
121	A	125	LEU	0	-0.034	-0.003	50.064	-0.125	-0.125	0.000	0.000	0.000
122	A	126	GLN	0	0.008	0.007	48.951	0.000	0.000	0.000	0.000	0.000
123	A	127	SER	0	0.084	0.050	50.221	-0.101	-0.101	0.000	0.000	0.000
124	A	128	GLY	0	0.040	0.008	48.197	-0.067	-0.067	0.000	0.000	0.000
125	A	129	LYS	1	0.889	0.937	44.896	6.676	6.676	0.000	0.000	0.000
126	A	130	TRP	0	0.049	0.025	41.085	0.152	0.152	0.000	0.000	0.000
127	A	131	GLY	0	-0.003	0.003	44.604	-0.043	-0.043	0.000	0.000	0.000
128	A	132	ALA	0	-0.006	0.002	46.526	0.071	0.071	0.000	0.000	0.000
129	A	133	LYS	1	0.942	0.995	48.446	5.587	5.587	0.000	0.000	0.000
130	A	134	ILE	0	-0.002	-0.012	50.894	0.026	0.026	0.000	0.000	0.000
131	A	135	VAL	0	-0.031	-0.023	53.563	0.089	0.089	0.000	0.000	0.000
132	A	136	MET	0	0.010	-0.006	56.271	0.116	0.116	0.000	0.000	0.000
133	A	137	ARG	1	0.896	0.957	55.273	5.454	5.454	0.000	0.000	0.000
134	A	138	GLU	-1	-0.915	-0.953	57.530	-5.107	-5.107	0.000	0.000	0.000
135	A	139	ASP	-1	-0.825	-0.902	58.113	-5.366	-5.366	0.000	0.000	0.000
136	A	140	ARG	1	0.884	0.933	53.937	5.679	5.679	0.000	0.000	0.000
137	A	141	SER	0	0.008	-0.012	53.157	-0.136	-0.136	0.000	0.000	0.000
138	A	142	VAL	0	-0.043	-0.021	51.543	0.086	0.086	0.000	0.000	0.000
139	A	143	ARG	1	0.926	0.973	52.724	5.489	5.489	0.000	0.000	0.000
140	A	144	LEU	0	-0.035	-0.022	48.056	0.027	0.027	0.000	0.000	0.000
141	A	145	SER	0	0.026	0.023	52.087	0.033	0.033	0.000	0.000	0.000
142	A	146	ILE	0	-0.005	-0.021	45.982	-0.056	-0.056	0.000	0.000	0.000
143	A	147	GLN	0	0.008	0.003	48.456	0.183	0.183	0.000	0.000	0.000
144	A	148	SER	0	0.050	0.020	44.456	-0.126	-0.126	0.000	0.000	0.000
145	A	149	SER	0	0.010	0.005	42.856	0.104	0.104	0.000	0.000	0.000
146	A	150	PRO	0	0.092	0.037	44.794	-0.085	-0.085	0.000	0.000	0.000
147	A	151	LYS	1	0.897	0.952	41.830	7.087	7.087	0.000	0.000	0.000
148	A	152	CYS	0	-0.084	-0.028	40.537	-0.237	-0.237	0.000	0.000	0.000
149	A	153	ILE	0	0.009	0.015	34.161	0.113	0.113	0.000	0.000	0.000
150	A	154	VAL	0	0.012	0.018	38.440	0.084	0.084	0.000	0.000	0.000
151	A	155	GLY	0	0.005	-0.003	37.604	-0.214	-0.214	0.000	0.000	0.000
152	A	156	LYS	1	0.912	0.969	37.380	8.044	8.044	0.000	0.000	0.000
153	A	157	PHE	0	-0.005	-0.012	36.593	-0.298	-0.298	0.000	0.000	0.000
154	A	158	ARG	1	0.855	0.928	30.871	9.764	9.764	0.000	0.000	0.000
155	A	159	MET	0	-0.001	-0.006	37.335	-0.003	-0.003	0.000	0.000	0.000
156	A	160	TYR	0	0.008	0.009	34.074	-0.088	-0.088	0.000	0.000	0.000
157	A	161	VAL	0	0.002	0.002	39.564	0.116	0.116	0.000	0.000	0.000
158	A	162	ALA	0	0.021	0.006	37.820	-0.110	-0.110	0.000	0.000	0.000
159	A	163	VAL	0	-0.018	-0.029	39.750	0.173	0.173	0.000	0.000	0.000
160	A	164	TRP	0	-0.009	-0.013	34.966	-0.210	-0.210	0.000	0.000	0.000
161	A	165	THR	0	-0.026	-0.002	38.403	0.218	0.218	0.000	0.000	0.000
162	A	166	PRO	0	-0.016	-0.020	38.812	-0.161	-0.161	0.000	0.000	0.000
163	A	167	TYR	0	0.021	-0.002	36.466	-0.109	-0.109	0.000	0.000	0.000
164	A	168	GLY	0	0.036	0.016	34.581	-0.318	-0.318	0.000	0.000	0.000
165	A	169	VAL	0	-0.005	0.005	34.436	0.300	0.300	0.000	0.000	0.000
166	A	170	LEU	0	-0.001	0.010	35.688	-0.174	-0.174	0.000	0.000	0.000
167	A	171	ARG	1	0.800	0.880	32.573	9.374	9.374	0.000	0.000	0.000
168	A	172	THR	0	0.026	0.017	38.071	-0.010	-0.010	0.000	0.000	0.000
169	A	173	SER	0	0.024	0.000	36.827	-0.172	-0.172	0.000	0.000	0.000
170	A	174	ARG	1	0.733	0.844	34.056	8.737	8.737	0.000	0.000	0.000
171	A	175	ASN	0	0.066	0.022	36.773	0.115	0.115	0.000	0.000	0.000
172	A	176	PRO	0	0.029	0.005	37.760	0.054	0.054	0.000	0.000	0.000
173	A	177	GLU	-1	-0.947	-0.971	39.953	-6.764	-6.764	0.000	0.000	0.000
174	A	178	THR	0	-0.059	-0.037	41.548	0.137	0.137	0.000	0.000	0.000
175	A	179	ASP	-1	-0.817	-0.882	38.297	-8.083	-8.083	0.000	0.000	0.000
176	A	180	THR	0	-0.040	-0.026	40.980	0.238	0.238	0.000	0.000	0.000
177	A	181	TYR	0	-0.100	-0.076	40.874	-0.199	-0.199	0.000	0.000	0.000
178	A	182	ILE	0	-0.011	-0.001	41.676	0.177	0.177	0.000	0.000	0.000
179	A	183	LEU	0	-0.006	-0.012	42.447	-0.164	-0.164	0.000	0.000	0.000
180	A	184	PHE	0	-0.019	-0.002	41.526	-0.011	-0.011	0.000	0.000	0.000
181	A	185	ASN	0	-0.011	-0.032	46.343	0.198	0.198	0.000	0.000	0.000
182	A	186	PRO	0	0.027	0.019	49.768	0.026	0.026	0.000	0.000	0.000
183	A	187	TRP	0	-0.014	-0.018	52.457	0.042	0.042	0.000	0.000	0.000
184	A	188	CYS	0	-0.070	-0.012	51.176	0.031	0.031	0.000	0.000	0.000
185	A	189	GLU	-1	-0.879	-0.957	52.623	-5.551	-5.551	0.000	0.000	0.000
186	A	190	ASP	-1	-0.942	-0.971	50.122	-6.130	-6.130	0.000	0.000	0.000
187	A	191	ASP	-1	-0.791	-0.877	47.575	-6.829	-6.829	0.000	0.000	0.000
188	A	192	ALA	0	-0.030	-0.017	46.266	0.085	0.085	0.000	0.000	0.000
189	A	193	VAL	0	-0.018	-0.033	46.965	0.057	0.057	0.000	0.000	0.000
190	A	194	TYR	0	-0.032	0.008	49.699	0.107	0.107	0.000	0.000	0.000
191	A	195	LEU	0	0.038	0.026	52.994	0.015	0.015	0.000	0.000	0.000
192	A	196	ASP	-1	-0.903	-0.956	56.023	-5.203	-5.203	0.000	0.000	0.000
193	A	197	ASN	0	0.036	0.023	59.269	0.079	0.079	0.000	0.000	0.000
194	A	198	GLU	-1	-0.826	-0.917	60.182	-5.306	-5.306	0.000	0.000	0.000
195	A	199	LYS	1	0.951	0.972	61.099	4.598	4.598	0.000	0.000	0.000
196	A	200	GLU	-1	-0.854	-0.931	58.788	-5.223	-5.223	0.000	0.000	0.000
197	A	201	ARG	1	0.821	0.913	56.413	5.312	5.312	0.000	0.000	0.000
198	A	202	GLU	-1	-0.958	-0.991	56.786	-5.234	-5.234	0.000	0.000	0.000
199	A	203	GLU	-1	-0.834	-0.904	58.366	-5.178	-5.178	0.000	0.000	0.000
200	A	204	TYR	0	-0.004	-0.023	54.657	-0.066	-0.066	0.000	0.000	0.000
201	A	205	VAL	0	-0.010	-0.003	51.430	-0.143	-0.143	0.000	0.000	0.000
202	A	206	LEU	0	-0.026	-0.023	53.315	-0.076	-0.076	0.000	0.000	0.000
203	A	207	ASN	0	0.004	0.023	55.736	-0.005	-0.005	0.000	0.000	0.000
204	A	208	ASP	-1	-0.807	-0.897	54.318	-5.522	-5.522	0.000	0.000	0.000
205	A	209	ILE	0	-0.016	-0.009	55.458	-0.036	-0.036	0.000	0.000	0.000
206	A	210	GLY	0	0.017	0.005	57.112	0.004	0.004	0.000	0.000	0.000
207	A	211	VAL	0	-0.006	0.011	58.052	0.024	0.024	0.000	0.000	0.000
208	A	212	ILE	0	-0.029	-0.011	54.656	-0.063	-0.063	0.000	0.000	0.000
209	A	213	PHE	0	0.021	0.007	58.762	0.064	0.064	0.000	0.000	0.000
210	A	214	TYR	0	0.034	0.013	59.603	-0.085	-0.085	0.000	0.000	0.000
211	A	215	GLY	0	-0.015	0.028	61.318	0.070	0.070	0.000	0.000	0.000
212	A	216	GLU	-1	-0.849	-0.940	63.224	-4.566	-4.566	0.000	0.000	0.000
213	A	217	VAL	0	0.027	0.004	65.349	0.033	0.033	0.000	0.000	0.000
214	A	218	ASN	0	-0.059	-0.019	66.948	0.050	0.050	0.000	0.000	0.000
215	A	219	ASP	-1	-0.869	-0.940	68.726	-4.328	-4.328	0.000	0.000	0.000
216	A	220	ILE	0	-0.007	0.004	65.052	-0.069	-0.069	0.000	0.000	0.000
217	A	221	LYS	1	0.823	0.927	64.321	4.499	4.499	0.000	0.000	0.000
218	A	222	THR	0	-0.007	-0.007	63.080	-0.067	-0.067	0.000	0.000	0.000
219	A	223	ARG	1	0.887	0.932	56.021	5.348	5.348	0.000	0.000	0.000
220	A	224	SER	0	0.015	0.000	60.242	-0.069	-0.069	0.000	0.000	0.000
221	A	225	TRP	0	-0.070	-0.026	50.363	0.000	0.000	0.000	0.000	0.000
222	A	226	SER	0	0.039	0.017	54.355	0.011	0.011	0.000	0.000	0.000
223	A	227	TYR	0	-0.039	-0.014	51.737	-0.089	-0.089	0.000	0.000	0.000
224	A	228	GLY	0	0.073	0.032	50.493	-0.131	-0.131	0.000	0.000	0.000
225	A	229	GLN	0	0.011	-0.007	48.816	-0.103	-0.103	0.000	0.000	0.000
226	A	230	PHE	0	-0.037	-0.016	48.726	-0.118	-0.118	0.000	0.000	0.000
227	A	231	GLU	-1	-0.844	-0.927	49.990	-5.665	-5.665	0.000	0.000	0.000
228	A	232	ASP	-1	-0.923	-0.972	47.572	-6.512	-6.512	0.000	0.000	0.000
229	A	233	GLY	0	0.037	0.027	44.075	-0.012	-0.012	0.000	0.000	0.000
230	A	234	ILE	0	-0.013	-0.002	43.186	-0.207	-0.207	0.000	0.000	0.000
231	A	235	LEU	0	0.050	0.007	42.810	-0.142	-0.142	0.000	0.000	0.000
232	A	236	ASP	-1	-0.845	-0.901	39.730	-7.489	-7.489	0.000	0.000	0.000
233	A	237	THR	0	-0.038	-0.021	38.758	-0.266	-0.266	0.000	0.000	0.000
234	A	238	CYS	0	-0.018	0.004	38.839	-0.117	-0.117	0.000	0.000	0.000
235	A	239	LEU	0	-0.024	-0.021	36.608	-0.155	-0.155	0.000	0.000	0.000
236	A	240	TYR	0	-0.041	-0.036	32.960	-0.194	-0.194	0.000	0.000	0.000
237	A	241	VAL	0	0.008	0.012	34.224	-0.236	-0.236	0.000	0.000	0.000
238	A	242	MET	0	-0.013	-0.007	34.472	-0.204	-0.204	0.000	0.000	0.000
239	A	243	ASP	-1	-0.777	-0.877	30.687	-9.417	-9.417	0.000	0.000	0.000
240	A	244	ARG	1	0.824	0.922	29.781	8.599	8.599	0.000	0.000	0.000
241	A	245	ALA	0	0.021	0.017	30.208	-0.177	-0.177	0.000	0.000	0.000
242	A	246	GLN	0	-0.071	-0.029	24.488	-0.570	-0.570	0.000	0.000	0.000
243	A	247	MET	0	-0.040	0.001	28.427	-0.170	-0.170	0.000	0.000	0.000
244	A	248	ASP	-1	-0.912	-0.974	28.883	-10.280	-10.280	0.000	0.000	0.000
245	A	249	LEU	0	0.023	0.002	29.551	0.358	0.358	0.000	0.000	0.000
246	A	250	SER	0	-0.025	-0.024	31.148	0.180	0.180	0.000	0.000	0.000
247	A	251	GLY	0	-0.068	-0.028	32.976	0.191	0.191	0.000	0.000	0.000
248	A	252	ARG	1	0.825	0.874	31.140	9.276	9.276	0.000	0.000	0.000
249	A	253	GLY	0	0.063	0.048	36.798	0.178	0.178	0.000	0.000	0.000
250	A	254	ASN	0	-0.043	-0.013	38.128	0.366	0.366	0.000	0.000	0.000
251	A	255	PRO	0	0.088	0.043	40.030	-0.129	-0.129	0.000	0.000	0.000
252	A	256	ILE	0	0.082	0.060	40.979	0.008	0.008	0.000	0.000	0.000
253	A	257	LYS	1	0.919	0.961	31.478	9.157	9.157	0.000	0.000	0.000
254	A	258	VAL	0	0.046	0.017	37.803	-0.117	-0.117	0.000	0.000	0.000
255	A	259	SER	0	0.028	0.004	39.196	0.042	0.042	0.000	0.000	0.000
256	A	260	ARG	1	0.834	0.944	37.758	7.620	7.620	0.000	0.000	0.000
257	A	261	VAL	0	-0.015	-0.026	33.807	-0.043	-0.043	0.000	0.000	0.000
258	A	262	GLY	0	0.024	0.011	36.629	-0.054	-0.054	0.000	0.000	0.000
259	A	263	SER	0	-0.007	-0.032	38.957	0.018	0.018	0.000	0.000	0.000
260	A	264	ALA	0	-0.048	-0.026	36.487	0.079	0.079	0.000	0.000	0.000
261	A	265	MET	0	0.005	0.012	33.959	-0.116	-0.116	0.000	0.000	0.000
262	A	266	VAL	0	-0.046	0.007	37.418	0.032	0.032	0.000	0.000	0.000
263	A	267	ASN	0	-0.022	-0.010	40.673	-0.035	-0.035	0.000	0.000	0.000
264	A	268	ALA	0	-0.002	-0.009	37.337	-0.136	-0.136	0.000	0.000	0.000
265	A	269	LYS	1	0.900	0.973	34.795	8.067	8.067	0.000	0.000	0.000
266	A	270	ASP	-1	-0.930	-0.970	32.606	-8.749	-8.749	0.000	0.000	0.000
267	A	271	ASP	-1	-0.945	-0.979	31.607	-8.339	-8.339	0.000	0.000	0.000
268	A	272	GLU	-1	-0.927	-0.957	30.003	-9.301	-9.301	0.000	0.000	0.000
269	A	273	GLY	0	0.030	-0.003	33.415	0.147	0.147	0.000	0.000	0.000
270	A	274	VAL	0	-0.054	-0.035	36.575	0.051	0.051	0.000	0.000	0.000
271	A	275	LEU	0	-0.013	0.000	39.693	0.114	0.114	0.000	0.000	0.000
272	A	276	VAL	0	0.029	0.036	40.160	-0.069	-0.069	0.000	0.000	0.000
273	A	277	GLY	0	-0.007	-0.015	42.361	0.161	0.161	0.000	0.000	0.000
274	A	278	SER	0	-0.011	-0.011	45.069	-0.020	-0.020	0.000	0.000	0.000
275	A	279	TRP	0	0.049	0.016	46.555	0.015	0.015	0.000	0.000	0.000
276	A	280	ASP	-1	-0.783	-0.879	49.761	-5.835	-5.835	0.000	0.000	0.000
277	A	281	ASN	0	-0.033	-0.019	52.227	0.109	0.109	0.000	0.000	0.000
278	A	282	ILE	0	-0.046	-0.017	52.344	0.105	0.105	0.000	0.000	0.000
279	A	283	TYR	0	-0.108	-0.103	49.741	-0.003	-0.003	0.000	0.000	0.000
280	A	284	ALA	0	0.049	0.033	49.255	0.013	0.013	0.000	0.000	0.000
281	A	285	TYR	0	-0.057	-0.035	45.335	-0.119	-0.119	0.000	0.000	0.000
282	A	286	GLY	0	0.022	0.009	45.823	-0.170	-0.170	0.000	0.000	0.000
283	A	287	VAL	0	-0.029	-0.003	47.780	0.142	0.142	0.000	0.000	0.000
284	A	288	PRO	0	0.026	0.007	49.969	-0.057	-0.057	0.000	0.000	0.000
285	A	289	PRO	0	0.014	0.023	49.903	0.038	0.038	0.000	0.000	0.000
286	A	290	SER	0	-0.003	0.012	51.971	0.060	0.060	0.000	0.000	0.000
287	A	291	ALA	0	0.016	0.033	53.883	0.090	0.090	0.000	0.000	0.000
288	A	292	TRP	0	0.015	0.025	47.620	0.080	0.080	0.000	0.000	0.000
289	A	293	THR	0	-0.014	-0.022	53.345	0.072	0.072	0.000	0.000	0.000
290	A	294	GLY	0	0.051	0.010	52.911	0.081	0.081	0.000	0.000	0.000
291	A	295	SER	0	-0.041	-0.031	47.816	-0.037	-0.037	0.000	0.000	0.000
292	A	296	VAL	0	-0.016	0.001	47.435	-0.138	-0.138	0.000	0.000	0.000
293	A	297	ASP	-1	-0.881	-0.951	47.169	-6.054	-6.054	0.000	0.000	0.000
294	A	298	ILE	0	0.004	0.013	44.415	-0.110	-0.110	0.000	0.000	0.000
295	A	299	LEU	0	0.012	-0.007	42.319	-0.175	-0.175	0.000	0.000	0.000
296	A	300	LEU	0	0.004	0.001	42.091	-0.184	-0.184	0.000	0.000	0.000
297	A	301	GLU	-1	-0.907	-0.941	42.383	-6.842	-6.842	0.000	0.000	0.000
298	A	302	TYR	0	0.025	0.018	35.434	-0.201	-0.201	0.000	0.000	0.000
299	A	303	ARG	1	0.865	0.940	35.155	7.789	7.789	0.000	0.000	0.000
300	A	304	SER	0	-0.078	-0.049	37.550	-0.181	-0.181	0.000	0.000	0.000
301	A	305	SER	0	-0.012	-0.009	38.012	-0.178	-0.178	0.000	0.000	0.000
302	A	306	GLU	-1	-0.917	-0.930	32.676	-9.000	-9.000	0.000	0.000	0.000
303	A	307	ASN	0	0.014	0.006	34.285	-0.381	-0.381	0.000	0.000	0.000
304	A	308	PRO	0	-0.005	0.007	35.663	0.206	0.206	0.000	0.000	0.000
305	A	309	VAL	0	-0.029	-0.009	38.836	0.096	0.096	0.000	0.000	0.000
306	A	310	ARG	1	0.941	0.985	39.634	7.046	7.046	0.000	0.000	0.000
307	A	311	TYR	0	0.016	-0.020	44.657	0.020	0.020	0.000	0.000	0.000
308	A	312	GLY	0	-0.020	-0.004	46.624	0.085	0.085	0.000	0.000	0.000
309	A	313	GLN	0	0.000	-0.015	47.881	0.069	0.069	0.000	0.000	0.000
310	A	314	CYM	-1	-0.746	-0.756	49.419	-5.773	-5.773	0.000	0.000	0.000
311	A	315	TRP	0	0.058	0.026	50.336	-0.041	-0.041	0.000	0.000	0.000
312	A	316	VAL	0	-0.049	-0.001	48.101	-0.018	-0.018	0.000	0.000	0.000
313	A	317	PHE	0	-0.011	-0.018	44.947	-0.098	-0.098	0.000	0.000	0.000
314	A	318	ALA	0	0.071	0.035	46.917	-0.098	-0.098	0.000	0.000	0.000
315	A	319	GLY	0	0.035	0.007	49.415	0.003	0.003	0.000	0.000	0.000
316	A	320	VAL	0	0.013	-0.001	44.239	-0.024	-0.024	0.000	0.000	0.000
317	A	321	PHE	0	-0.015	-0.017	42.234	-0.133	-0.133	0.000	0.000	0.000
318	A	322	ASN	0	0.045	0.015	45.887	-0.090	-0.090	0.000	0.000	0.000
319	A	323	THR	0	-0.046	-0.015	46.686	0.031	0.031	0.000	0.000	0.000
320	A	324	PHE	0	-0.018	-0.009	39.342	-0.043	-0.043	0.000	0.000	0.000
321	A	325	LEU	0	0.001	-0.005	44.350	-0.080	-0.080	0.000	0.000	0.000
322	A	326	ARG	1	0.868	0.936	46.239	5.659	5.659	0.000	0.000	0.000
323	A	327	CYS	0	-0.074	-0.013	45.534	-0.030	-0.030	0.000	0.000	0.000
324	A	328	LEU	0	-0.008	0.008	40.820	-0.058	-0.058	0.000	0.000	0.000
325	A	329	GLY	0	-0.004	-0.009	44.982	-0.047	-0.047	0.000	0.000	0.000
326	A	330	ILE	0	-0.050	-0.015	43.599	0.029	0.029	0.000	0.000	0.000
327	A	331	PRO	0	0.000	0.009	48.119	0.038	0.038	0.000	0.000	0.000
328	A	332	ALA	0	0.028	0.010	49.603	-0.072	-0.072	0.000	0.000	0.000
329	A	333	ARG	1	0.843	0.930	51.722	5.498	5.498	0.000	0.000	0.000
330	A	334	ILE	0	0.031	0.023	52.294	-0.096	-0.096	0.000	0.000	0.000
331	A	335	VAL	0	-0.023	0.013	54.403	0.115	0.115	0.000	0.000	0.000
332	A	336	THR	0	-0.029	-0.038	55.525	-0.123	-0.123	0.000	0.000	0.000
333	A	337	ASN	0	0.011	0.006	56.779	0.151	0.151	0.000	0.000	0.000
334	A	338	TYR	0	-0.043	-0.074	58.780	-0.046	-0.046	0.000	0.000	0.000
335	A	339	PHE	0	-0.040	-0.024	61.072	0.037	0.037	0.000	0.000	0.000
336	A	340	SER	0	0.018	0.001	55.050	0.001	0.001	0.000	0.000	0.000
337	A	341	ALA	0	0.008	0.012	56.116	0.000	0.000	0.000	0.000	0.000
338	A	342	HIS	1	0.781	0.878	47.825	6.029	6.029	0.000	0.000	0.000
339	A	343	ASP	-1	-0.902	-0.963	48.420	-6.119	-6.119	0.000	0.000	0.000
340	A	344	ASN	0	0.001	-0.008	50.114	-0.052	-0.052	0.000	0.000	0.000
341	A	345	ASP	-1	-0.901	-0.944	47.147	-6.354	-6.354	0.000	0.000	0.000
342	A	346	ALA	0	-0.040	-0.027	49.361	-0.024	-0.024	0.000	0.000	0.000
343	A	347	ASN	0	-0.017	-0.017	51.296	0.064	0.064	0.000	0.000	0.000
344	A	348	LEU	0	-0.022	-0.023	54.449	0.017	0.017	0.000	0.000	0.000
345	A	349	GLN	0	-0.029	-0.022	57.429	0.062	0.062	0.000	0.000	0.000
346	A	350	MET	0	0.021	0.022	56.383	-0.093	-0.093	0.000	0.000	0.000
347	A	351	ASP	-1	-0.837	-0.915	59.474	-5.040	-5.040	0.000	0.000	0.000
348	A	352	ILE	0	-0.053	-0.019	61.350	-0.016	-0.016	0.000	0.000	0.000
349	A	353	PHE	0	0.011	-0.012	60.055	0.065	0.065	0.000	0.000	0.000
350	A	354	LEU	0	-0.034	-0.020	65.387	0.024	0.024	0.000	0.000	0.000
351	A	355	GLU	-1	-0.921	-0.968	69.072	-4.487	-4.487	0.000	0.000	0.000
352	A	356	GLU	-1	-0.898	-0.969	70.972	-4.187	-4.187	0.000	0.000	0.000
353	A	357	ASP	-1	-0.917	-0.948	73.851	-4.113	-4.113	0.000	0.000	0.000
354	A	358	GLY	0	0.038	0.008	74.322	0.052	0.052	0.000	0.000	0.000
355	A	359	ASN	0	0.031	0.036	71.873	-0.015	-0.015	0.000	0.000	0.000
356	A	360	VAL	0	0.030	0.033	66.685	-0.027	-0.027	0.000	0.000	0.000
357	A	361	ASN	0	0.027	-0.001	65.399	-0.032	-0.032	0.000	0.000	0.000
358	A	362	SER	0	0.024	-0.002	64.272	-0.093	-0.093	0.000	0.000	0.000
359	A	363	LYS	1	0.933	0.951	60.911	4.890	4.890	0.000	0.000	0.000
360	A	364	LEU	0	-0.058	-0.026	60.304	-0.096	-0.096	0.000	0.000	0.000
361	A	365	THR	0	0.016	0.033	60.124	-0.057	-0.057	0.000	0.000	0.000
362	A	366	LYS	1	0.846	0.914	55.825	5.217	5.217	0.000	0.000	0.000
363	A	367	ASP	-1	-0.839	-0.878	55.180	-5.569	-5.569	0.000	0.000	0.000
364	A	368	SER	0	-0.074	-0.041	56.473	0.097	0.097	0.000	0.000	0.000
365	A	369	VAL	0	0.004	0.017	57.013	-0.074	-0.074	0.000	0.000	0.000
366	A	370	TRP	0	-0.046	-0.031	50.807	0.020	0.020	0.000	0.000	0.000
367	A	371	ASN	0	0.054	0.022	58.067	0.048	0.048	0.000	0.000	0.000
368	A	372	TYR	0	-0.023	-0.040	56.700	0.031	0.031	0.000	0.000	0.000
369	A	373	HIS	1	0.778	0.838	50.302	5.826	5.826	0.000	0.000	0.000
370	A	374	CYS	0	-0.008	-0.019	53.167	0.063	0.063	0.000	0.000	0.000
371	A	375	TRP	0	-0.039	-0.008	50.099	-0.128	-0.128	0.000	0.000	0.000
372	A	376	ASN	0	-0.033	-0.031	48.592	0.029	0.029	0.000	0.000	0.000
373	A	377	GLU	-1	-0.751	-0.849	50.506	-5.610	-5.610	0.000	0.000	0.000
374	A	378	ALA	0	-0.006	-0.019	47.849	0.003	0.003	0.000	0.000	0.000
375	A	379	TRP	0	-0.022	-0.011	49.791	0.002	0.002	0.000	0.000	0.000
376	A	380	MET	0	-0.046	-0.026	45.803	-0.173	-0.173	0.000	0.000	0.000
377	A	381	THR	0	0.004	0.013	48.267	0.017	0.017	0.000	0.000	0.000
378	A	382	ARG	1	0.754	0.834	44.668	6.619	6.619	0.000	0.000	0.000
379	A	383	PRO	0	-0.033	-0.019	44.363	0.033	0.033	0.000	0.000	0.000
380	A	384	ASP	-1	-0.821	-0.887	42.766	-7.091	-7.091	0.000	0.000	0.000
381	A	385	LEU	0	-0.036	-0.007	44.598	-0.024	-0.024	0.000	0.000	0.000
382	A	386	PRO	0	-0.007	0.005	47.970	0.024	0.024	0.000	0.000	0.000
383	A	387	VAL	0	0.030	-0.011	51.238	0.009	0.009	0.000	0.000	0.000
384	A	388	GLY	0	0.012	0.010	53.733	0.064	0.064	0.000	0.000	0.000
385	A	389	PHE	0	0.020	0.021	51.323	0.052	0.052	0.000	0.000	0.000
386	A	390	GLY	0	-0.020	0.005	51.327	-0.101	-0.101	0.000	0.000	0.000
387	A	391	GLY	0	0.040	0.023	52.270	0.106	0.106	0.000	0.000	0.000
388	A	392	TRP	0	0.038	0.009	52.036	-0.162	-0.162	0.000	0.000	0.000
389	A	393	GLN	0	-0.032	-0.009	48.127	-0.104	-0.104	0.000	0.000	0.000
390	A	394	ALA	0	0.053	0.041	50.003	-0.012	-0.012	0.000	0.000	0.000
391	A	395	VAL	0	-0.019	-0.034	44.437	-0.173	-0.173	0.000	0.000	0.000
392	A	396	ASP	-1	-0.716	-0.835	46.506	-6.093	-6.093	0.000	0.000	0.000
393	A	397	SER	0	-0.014	-0.032	43.421	-0.099	-0.099	0.000	0.000	0.000
394	A	398	THR	0	-0.028	-0.010	43.912	-0.079	-0.079	0.000	0.000	0.000
395	A	399	PRO	0	-0.068	-0.034	42.053	0.045	0.045	0.000	0.000	0.000
396	A	400	GLN	0	0.075	0.031	43.977	0.203	0.203	0.000	0.000	0.000
397	A	401	GLU	-1	-0.900	-0.955	42.064	-7.304	-7.304	0.000	0.000	0.000
398	A	402	ASN	0	0.031	0.006	40.997	0.015	0.015	0.000	0.000	0.000
399	A	403	SER	0	-0.046	-0.039	40.359	-0.002	-0.002	0.000	0.000	0.000
400	A	404	ASP	-1	-0.978	-0.978	36.735	-8.070	-8.070	0.000	0.000	0.000
401	A	405	GLY	0	0.011	0.008	36.977	-0.254	-0.254	0.000	0.000	0.000
402	A	406	MET	0	0.014	0.031	39.091	0.167	0.167	0.000	0.000	0.000
403	A	407	TYR	0	-0.084	-0.043	34.202	-0.213	-0.213	0.000	0.000	0.000
404	A	408	ARG	1	0.881	0.973	37.089	7.803	7.803	0.000	0.000	0.000
405	A	409	CYS	0	-0.010	0.001	42.082	-0.099	-0.099	0.000	0.000	0.000
406	A	410	GLY	0	0.028	0.037	44.076	0.123	0.123	0.000	0.000	0.000
407	A	411	PRO	0	-0.092	-0.068	42.383	-0.221	-0.221	0.000	0.000	0.000
408	A	412	ALA	0	0.063	0.035	45.606	-0.090	-0.090	0.000	0.000	0.000
409	A	413	SER	0	0.004	-0.009	48.341	0.132	0.132	0.000	0.000	0.000
410	A	414	VAL	0	0.041	0.014	51.126	0.015	0.015	0.000	0.000	0.000
411	A	415	GLN	0	0.004	0.015	54.376	0.145	0.145	0.000	0.000	0.000
412	A	416	ALA	0	-0.003	-0.013	52.197	0.071	0.071	0.000	0.000	0.000
413	A	417	ILE	0	-0.037	-0.016	51.478	0.031	0.031	0.000	0.000	0.000
414	A	418	LYS	1	0.878	0.960	54.963	5.036	5.036	0.000	0.000	0.000
415	A	419	HIS	0	-0.085	-0.055	57.659	0.160	0.160	0.000	0.000	0.000
416	A	420	GLY	0	0.065	0.049	56.442	0.033	0.033	0.000	0.000	0.000
417	A	421	HIS	0	-0.031	-0.008	53.386	-0.075	-0.075	0.000	0.000	0.000
418	A	422	VAL	0	-0.008	-0.029	50.997	-0.109	-0.109	0.000	0.000	0.000
419	A	423	CYS	0	0.003	0.009	48.747	-0.078	-0.078	0.000	0.000	0.000
420	A	424	PHE	0	-0.067	-0.025	47.147	-0.169	-0.169	0.000	0.000	0.000
421	A	425	GLN	0	-0.019	0.014	41.477	-0.041	-0.041	0.000	0.000	0.000
422	A	426	PHE	0	-0.039	-0.053	39.227	0.016	0.016	0.000	0.000	0.000
423	A	427	ASP	-1	-0.738	-0.895	42.464	-7.064	-7.064	0.000	0.000	0.000
424	A	428	ALA	0	0.037	0.027	45.292	0.100	0.100	0.000	0.000	0.000
425	A	429	PRO	0	0.013	0.009	47.578	0.121	0.121	0.000	0.000	0.000
426	A	430	PHE	0	0.056	0.029	45.588	0.080	0.080	0.000	0.000	0.000
427	A	431	VAL	0	-0.012	0.013	48.783	0.071	0.071	0.000	0.000	0.000
428	A	432	PHE	0	0.024	-0.003	51.367	0.105	0.105	0.000	0.000	0.000
429	A	433	ALA	0	0.030	0.012	52.962	0.122	0.122	0.000	0.000	0.000
430	A	434	GLU	-1	-0.800	-0.860	51.529	-5.760	-5.760	0.000	0.000	0.000
431	A	435	VAL	0	-0.024	-0.034	55.052	0.091	0.091	0.000	0.000	0.000
432	A	436	ASN	0	-0.028	-0.015	57.700	0.174	0.174	0.000	0.000	0.000
433	A	437	SER	0	-0.012	0.009	57.162	0.009	0.009	0.000	0.000	0.000
434	A	438	ASP	-1	-0.870	-0.930	59.817	-4.818	-4.818	0.000	0.000	0.000
435	A	439	LEU	0	-0.048	-0.024	62.016	-0.076	-0.076	0.000	0.000	0.000
436	A	440	ILE	0	-0.014	-0.005	62.765	0.088	0.088	0.000	0.000	0.000
437	A	441	TYR	0	-0.033	-0.033	64.792	-0.008	-0.008	0.000	0.000	0.000
438	A	442	ILE	0	0.020	-0.002	63.393	0.057	0.057	0.000	0.000	0.000
439	A	443	THR	0	-0.071	-0.057	67.299	-0.001	-0.001	0.000	0.000	0.000
440	A	444	ALA	0	0.007	0.008	65.673	-0.031	-0.031	0.000	0.000	0.000
441	A	445	LYS	1	0.910	0.951	67.587	4.306	4.306	0.000	0.000	0.000
442	A	446	LYS	1	0.936	0.948	68.827	4.123	4.123	0.000	0.000	0.000
443	A	447	ASP	-1	-0.912	-0.941	69.819	-4.436	-4.436	0.000	0.000	0.000
444	A	448	GLY	0	-0.019	-0.001	66.160	-0.045	-0.045	0.000	0.000	0.000
445	A	449	THR	0	-0.088	-0.044	65.453	-0.057	-0.057	0.000	0.000	0.000
446	A	450	HIS	0	0.047	0.012	62.016	0.072	0.072	0.000	0.000	0.000
447	A	451	VAL	0	-0.026	-0.019	66.937	0.018	0.018	0.000	0.000	0.000
448	A	452	VAL	0	0.039	0.031	66.250	-0.001	-0.001	0.000	0.000	0.000
449	A	453	GLU	-1	-0.906	-0.917	68.828	-4.196	-4.196	0.000	0.000	0.000
450	A	454	ASN	0	-0.017	-0.036	70.098	0.088	0.088	0.000	0.000	0.000
451	A	455	VAL	0	0.025	0.015	66.526	-0.070	-0.070	0.000	0.000	0.000
452	A	456	ASP	-1	-0.904	-0.945	67.357	-4.460	-4.460	0.000	0.000	0.000
453	A	457	ALA	0	0.033	0.017	65.681	-0.068	-0.068	0.000	0.000	0.000
454	A	458	THR	0	-0.038	-0.008	66.158	-0.008	-0.008	0.000	0.000	0.000
455	A	459	HIS	0	-0.054	-0.024	63.819	0.056	0.056	0.000	0.000	0.000
456	A	460	ILE	0	-0.005	-0.021	59.233	-0.019	-0.019	0.000	0.000	0.000
457	A	461	GLY	0	-0.004	0.013	61.006	0.006	0.006	0.000	0.000	0.000
458	A	462	LYS	1	0.887	0.972	61.537	4.558	4.558	0.000	0.000	0.000
459	A	463	LEU	0	0.005	0.007	63.683	0.052	0.052	0.000	0.000	0.000
460	A	464	ILE	0	-0.009	0.000	58.617	-0.074	-0.074	0.000	0.000	0.000
461	A	465	VAL	0	0.011	0.005	60.981	0.048	0.048	0.000	0.000	0.000
462	A	466	THR	0	-0.022	-0.019	57.927	-0.119	-0.119	0.000	0.000	0.000
463	A	467	LYS	1	0.847	0.919	59.943	5.112	5.112	0.000	0.000	0.000
464	A	468	GLN	0	0.000	0.017	61.716	-0.005	-0.005	0.000	0.000	0.000
465	A	469	ILE	0	0.018	-0.008	61.721	-0.036	-0.036	0.000	0.000	0.000
466	A	470	GLY	0	-0.045	-0.017	63.291	0.077	0.077	0.000	0.000	0.000
467	A	471	GLY	0	-0.024	-0.014	64.829	0.083	0.083	0.000	0.000	0.000
468	A	472	ASP	-1	-0.850	-0.942	64.464	-4.867	-4.867	0.000	0.000	0.000
469	A	473	GLY	0	0.002	0.015	65.799	0.000	0.000	0.000	0.000	0.000
470	A	474	MET	0	-0.029	-0.015	64.792	-0.083	-0.083	0.000	0.000	0.000
471	A	475	MET	0	-0.043	-0.028	62.960	0.056	0.056	0.000	0.000	0.000
472	A	476	ASP	-1	-0.829	-0.903	63.721	-4.781	-4.781	0.000	0.000	0.000
473	A	477	ILE	0	0.015	0.003	58.699	0.011	0.011	0.000	0.000	0.000
474	A	478	THR	0	0.059	0.014	61.764	-0.106	-0.106	0.000	0.000	0.000
475	A	479	ASP	-1	-0.882	-0.933	62.648	-4.869	-4.869	0.000	0.000	0.000
476	A	480	THR	0	-0.098	-0.077	59.540	-0.061	-0.061	0.000	0.000	0.000
477	A	481	TYR	0	0.001	-0.027	54.387	-0.138	-0.138	0.000	0.000	0.000
478	A	482	LYS	1	0.887	0.939	59.237	4.907	4.907	0.000	0.000	0.000
479	A	483	PHE	0	-0.016	-0.014	62.094	0.059	0.059	0.000	0.000	0.000
480	A	484	GLN	0	0.003	0.006	65.423	-0.069	-0.069	0.000	0.000	0.000
481	A	485	GLU	-1	-0.857	-0.940	67.858	-4.515	-4.515	0.000	0.000	0.000
482	A	486	GLY	0	-0.061	-0.019	69.405	0.074	0.074	0.000	0.000	0.000
483	A	487	GLN	0	-0.067	-0.026	69.032	0.065	0.065	0.000	0.000	0.000
484	A	488	GLU	-1	-0.888	-0.957	69.350	-4.505	-4.505	0.000	0.000	0.000
485	A	489	GLU	-1	-0.947	-0.995	65.473	-4.638	-4.638	0.000	0.000	0.000
486	A	490	GLU	-1	-0.885	-0.954	64.489	-4.863	-4.863	0.000	0.000	0.000
487	A	491	ARG	1	0.963	1.014	64.121	4.597	4.597	0.000	0.000	0.000
488	A	492	LEU	0	-0.021	-0.018	63.093	-0.059	-0.059	0.000	0.000	0.000
489	A	493	ALA	0	0.010	0.022	60.421	-0.094	-0.094	0.000	0.000	0.000
490	A	494	LEU	0	0.022	0.002	59.414	-0.119	-0.119	0.000	0.000	0.000
491	A	495	GLU	-1	-0.940	-0.980	59.668	-4.964	-4.964	0.000	0.000	0.000
492	A	496	THR	0	-0.063	-0.040	56.421	-0.086	-0.086	0.000	0.000	0.000
493	A	497	ALA	0	0.006	0.001	55.276	-0.117	-0.117	0.000	0.000	0.000
494	A	498	LEU	0	-0.061	-0.025	54.686	-0.106	-0.106	0.000	0.000	0.000
495	A	499	MET	0	-0.048	-0.015	55.524	-0.034	-0.034	0.000	0.000	0.000
496	A	500	TYR	0	-0.113	-0.055	51.058	-0.126	-0.126	0.000	0.000	0.000
497	A	501	GLY	0	0.021	0.006	50.232	-0.121	-0.121	0.000	0.000	0.000
498	A	502	ALA	0	-0.015	0.016	51.164	-0.032	-0.032	0.000	0.000	0.000
499	A	503	LYS	1	0.898	0.955	49.338	6.198	6.198	0.000	0.000	0.000
500	A	504	LYS	1	0.940	0.973	55.355	5.067	5.067	0.000	0.000	0.000
501	A	505	PRO	0	-0.029	-0.003	55.791	0.038	0.038	0.000	0.000	0.000
502	A	506	LEU	0	0.019	0.013	58.258	0.044	0.044	0.000	0.000	0.000
503	A	507	ASN	0	-0.002	-0.005	61.974	0.013	0.013	0.000	0.000	0.000
504	A	508	THR	0	0.018	0.005	64.682	0.019	0.019	0.000	0.000	0.000
505	A	509	GLU	-1	-0.878	-0.931	67.350	-4.502	-4.502	0.000	0.000	0.000
506	A	510	GLY	0	0.018	-0.001	69.981	0.076	0.076	0.000	0.000	0.000
507	A	511	VAL	0	-0.057	-0.009	69.612	0.059	0.059	0.000	0.000	0.000
508	A	512	MET	0	0.023	0.025	72.202	0.026	0.026	0.000	0.000	0.000
509	A	513	LYS	1	0.883	0.969	74.492	4.247	4.247	0.000	0.000	0.000
510	A	514	SER	0	0.028	0.005	75.063	0.004	0.004	0.000	0.000	0.000
511	A	515	ARG	1	0.806	0.915	77.172	3.893	3.893	0.000	0.000	0.000
512	A	516	SER	0	0.060	0.011	78.094	0.001	0.001	0.000	0.000	0.000
513	A	517	ASN	0	-0.074	-0.038	80.445	-0.020	-0.020	0.000	0.000	0.000
514	A	518	VAL	0	-0.051	-0.032	82.566	0.047	0.047	0.000	0.000	0.000
515	A	519	ASP	-1	-0.900	-0.931	80.321	-3.925	-3.925	0.000	0.000	0.000
516	A	520	MET	0	-0.063	-0.055	75.510	0.055	0.055	0.000	0.000	0.000
517	A	521	ASP	-1	-0.895	-0.945	75.658	-4.173	-4.173	0.000	0.000	0.000
518	A	522	PHE	0	-0.049	-0.033	72.010	0.058	0.058	0.000	0.000	0.000
519	A	523	GLU	-1	-0.867	-0.922	76.082	-4.053	-4.053	0.000	0.000	0.000
520	A	524	VAL	0	-0.024	-0.016	73.312	0.043	0.043	0.000	0.000	0.000
521	A	525	GLU	-1	-0.933	-0.954	75.413	-3.881	-3.881	0.000	0.000	0.000
522	A	526	ASN	0	0.049	0.018	73.056	-0.067	-0.067	0.000	0.000	0.000
523	A	527	ALA	0	0.018	0.013	73.658	0.059	0.059	0.000	0.000	0.000
524	A	528	VAL	0	-0.029	-0.009	72.980	-0.057	-0.057	0.000	0.000	0.000
525	A	529	LEU	0	0.040	0.009	68.133	0.029	0.029	0.000	0.000	0.000
526	A	530	GLY	0	-0.023	-0.026	71.999	0.033	0.033	0.000	0.000	0.000
527	A	531	LYS	1	0.858	0.936	74.512	4.008	4.008	0.000	0.000	0.000
528	A	532	ASP	-1	-0.809	-0.895	76.339	-3.912	-3.912	0.000	0.000	0.000
529	A	533	PHE	0	-0.029	-0.011	73.212	-0.007	-0.007	0.000	0.000	0.000
530	A	534	LYS	1	0.935	0.968	78.552	3.709	3.709	0.000	0.000	0.000
531	A	535	LEU	0	0.042	0.046	74.926	-0.036	-0.036	0.000	0.000	0.000
532	A	536	SER	0	-0.071	-0.065	78.463	0.079	0.079	0.000	0.000	0.000
533	A	537	ILE	0	0.045	0.025	78.346	-0.033	-0.033	0.000	0.000	0.000
534	A	538	THR	0	-0.029	-0.019	80.620	0.085	0.085	0.000	0.000	0.000
535	A	539	PHE	0	0.038	0.015	80.933	-0.028	-0.028	0.000	0.000	0.000
536	A	540	ARG	1	0.945	0.970	83.890	3.633	3.633	0.000	0.000	0.000
537	A	541	ASN	0	0.001	0.002	85.092	-0.065	-0.065	0.000	0.000	0.000
538	A	542	ASN	0	0.031	0.012	84.633	0.086	0.086	0.000	0.000	0.000
539	A	543	SER	0	-0.014	-0.008	87.621	-0.002	-0.002	0.000	0.000	0.000
540	A	544	HIS	0	0.011	-0.013	89.516	-0.017	-0.017	0.000	0.000	0.000
541	A	545	ASN	0	0.040	0.002	89.486	0.024	0.024	0.000	0.000	0.000
542	A	546	ARG	1	0.883	0.969	91.719	3.336	3.336	0.000	0.000	0.000
543	A	547	TYR	0	-0.019	-0.017	86.837	-0.013	-0.013	0.000	0.000	0.000
544	A	548	THR	0	-0.077	-0.047	87.908	0.017	0.017	0.000	0.000	0.000
545	A	549	ILE	0	-0.022	-0.020	81.988	-0.031	-0.031	0.000	0.000	0.000
546	A	550	THR	0	0.043	0.037	80.648	0.036	0.036	0.000	0.000	0.000
547	A	551	ALA	0	-0.065	-0.036	79.033	-0.047	-0.047	0.000	0.000	0.000
548	A	552	TYR	0	0.028	0.003	75.155	0.033	0.033	0.000	0.000	0.000
549	A	553	LEU	0	-0.023	-0.003	74.167	-0.031	-0.031	0.000	0.000	0.000
550	A	554	SER	0	-0.047	-0.067	69.895	-0.011	-0.011	0.000	0.000	0.000
551	A	555	ALA	0	0.001	0.006	70.420	-0.027	-0.027	0.000	0.000	0.000
552	A	556	ASN	0	-0.008	-0.018	65.395	-0.024	-0.024	0.000	0.000	0.000
553	A	557	ILE	0	0.009	0.019	63.391	0.005	0.005	0.000	0.000	0.000
554	A	558	THR	0	-0.025	-0.019	61.168	-0.013	-0.013	0.000	0.000	0.000
555	A	559	PHE	0	0.009	0.017	54.407	0.022	0.022	0.000	0.000	0.000
556	A	560	TYR	0	-0.067	-0.117	53.198	0.020	0.020	0.000	0.000	0.000
557	A	561	THR	0	0.032	0.012	53.309	0.068	0.068	0.000	0.000	0.000
558	A	562	GLY	0	0.067	0.039	56.537	-0.027	-0.027	0.000	0.000	0.000
559	A	563	VAL	0	-0.021	-0.010	54.564	0.062	0.062	0.000	0.000	0.000
560	A	564	PRO	0	0.003	-0.002	58.050	0.031	0.031	0.000	0.000	0.000
561	A	565	LYS	1	0.916	0.961	60.000	4.832	4.832	0.000	0.000	0.000
562	A	566	ALA	0	-0.021	-0.030	61.405	0.004	0.004	0.000	0.000	0.000
563	A	567	GLU	-1	-0.808	-0.837	65.007	-4.374	-4.374	0.000	0.000	0.000
564	A	568	PHE	0	-0.086	-0.052	68.225	0.025	0.025	0.000	0.000	0.000
565	A	569	LYS	1	0.880	0.925	70.770	4.036	4.036	0.000	0.000	0.000
566	A	570	LYS	1	0.919	0.967	72.822	4.142	4.142	0.000	0.000	0.000
567	A	571	GLU	-1	-0.953	-0.973	75.104	-3.815	-3.815	0.000	0.000	0.000
568	A	572	THR	0	-0.017	-0.008	78.018	-0.053	-0.053	0.000	0.000	0.000
569	A	573	PHE	0	-0.002	0.001	79.216	0.037	0.037	0.000	0.000	0.000
570	A	574	ASP	-1	-0.859	-0.919	83.191	-3.701	-3.701	0.000	0.000	0.000
571	A	575	VAL	0	-0.063	-0.033	84.910	0.052	0.052	0.000	0.000	0.000
572	A	576	THR	0	0.017	0.003	87.085	0.002	0.002	0.000	0.000	0.000
573	A	577	LEU	0	-0.064	-0.026	86.749	0.026	0.026	0.000	0.000	0.000
574	A	578	GLU	-1	-0.829	-0.926	90.602	-3.308	-3.308	0.000	0.000	0.000
575	A	579	PRO	0	-0.011	0.011	91.920	-0.039	-0.039	0.000	0.000	0.000
576	A	580	LEU	0	-0.042	-0.007	91.385	0.030	0.030	0.000	0.000	0.000
577	A	581	SER	0	-0.050	-0.024	91.762	0.014	0.014	0.000	0.000	0.000
578	A	582	PHE	0	-0.029	-0.044	86.651	-0.032	-0.032	0.000	0.000	0.000
579	A	583	LYS	1	0.960	1.000	87.376	3.562	3.562	0.000	0.000	0.000
580	A	584	LYS	1	0.958	0.976	84.279	3.640	3.640	0.000	0.000	0.000
581	A	585	GLU	-1	-0.920	-0.958	83.540	-3.588	-3.588	0.000	0.000	0.000
582	A	586	ALA	0	-0.084	-0.033	82.897	-0.047	-0.047	0.000	0.000	0.000
583	A	587	VAL	0	0.057	0.033	79.066	0.027	0.027	0.000	0.000	0.000
584	A	588	LEU	0	-0.020	-0.018	80.746	-0.014	-0.014	0.000	0.000	0.000
585	A	589	ILE	0	-0.025	0.003	74.566	-0.006	-0.006	0.000	0.000	0.000
586	A	590	GLN	0	-0.014	-0.026	78.005	0.012	0.012	0.000	0.000	0.000
587	A	591	ALA	0	0.031	0.005	75.412	-0.052	-0.052	0.000	0.000	0.000
588	A	592	GLY	0	-0.066	-0.044	74.403	-0.058	-0.058	0.000	0.000	0.000
589	A	593	GLU	-1	-0.811	-0.878	74.676	-4.011	-4.011	0.000	0.000	0.000
590	A	594	TYR	0	0.028	-0.003	70.068	-0.077	-0.077	0.000	0.000	0.000
591	A	595	MET	0	-0.030	-0.011	69.501	-0.093	-0.093	0.000	0.000	0.000
592	A	596	GLY	0	-0.027	-0.005	68.327	0.019	0.019	0.000	0.000	0.000
593	A	597	GLN	0	-0.045	-0.028	65.996	-0.108	-0.108	0.000	0.000	0.000
594	A	598	LEU	0	-0.040	-0.010	64.731	-0.067	-0.067	0.000	0.000	0.000
595	A	599	LEU	0	0.015	0.026	59.138	-0.042	-0.042	0.000	0.000	0.000
596	A	600	GLU	-1	-0.753	-0.855	55.645	-5.354	-5.354	0.000	0.000	0.000
597	A	601	GLN	0	-0.007	0.000	56.891	0.010	0.010	0.000	0.000	0.000
598	A	602	ALA	0	-0.024	0.001	61.896	0.050	0.050	0.000	0.000	0.000
599	A	603	SER	0	0.049	0.027	62.714	0.063	0.063	0.000	0.000	0.000
600	A	604	LEU	0	-0.049	-0.023	64.724	0.000	0.000	0.000	0.000	0.000
601	A	605	HIS	0	0.015	0.018	65.014	-0.014	-0.014	0.000	0.000	0.000
602	A	606	PHE	0	0.014	-0.015	67.142	0.043	0.043	0.000	0.000	0.000
603	A	607	PHE	0	0.047	0.019	64.754	-0.026	-0.026	0.000	0.000	0.000
604	A	608	VAL	0	0.021	-0.001	70.605	0.053	0.053	0.000	0.000	0.000
605	A	609	THR	0	-0.013	-0.011	71.443	-0.016	-0.016	0.000	0.000	0.000
606	A	610	ALA	0	0.004	-0.011	74.525	0.056	0.056	0.000	0.000	0.000
607	A	611	ARG	1	0.862	0.939	74.796	4.074	4.074	0.000	0.000	0.000
608	A	612	ILE	0	0.000	-0.002	79.322	0.058	0.058	0.000	0.000	0.000
609	A	613	ASN	0	-0.034	-0.034	82.542	-0.056	-0.056	0.000	0.000	0.000
610	A	614	GLU	-1	-0.835	-0.894	84.458	-3.598	-3.598	0.000	0.000	0.000
611	A	615	THR	0	0.002	-0.012	82.415	0.003	0.003	0.000	0.000	0.000
612	A	616	ARG	1	0.932	0.976	78.558	3.872	3.872	0.000	0.000	0.000
613	A	617	ASP	-1	-0.823	-0.913	78.168	-4.024	-4.024	0.000	0.000	0.000
614	A	618	VAL	0	-0.036	-0.032	73.403	0.019	0.019	0.000	0.000	0.000
615	A	619	LEU	0	-0.025	-0.003	75.613	-0.016	-0.016	0.000	0.000	0.000
616	A	620	ALA	0	0.009	-0.001	71.237	0.001	0.001	0.000	0.000	0.000
617	A	621	LYS	1	0.961	0.994	71.369	4.259	4.259	0.000	0.000	0.000
618	A	622	GLN	0	0.032	0.006	64.624	0.016	0.016	0.000	0.000	0.000
619	A	623	LYS	1	0.906	0.973	68.884	4.236	4.236	0.000	0.000	0.000
620	A	624	SER	0	0.011	-0.005	64.390	-0.001	-0.001	0.000	0.000	0.000
621	A	625	THR	0	-0.003	0.021	67.550	0.058	0.058	0.000	0.000	0.000
622	A	626	VAL	0	-0.008	-0.001	64.480	-0.069	-0.069	0.000	0.000	0.000
623	A	627	LEU	0	-0.015	0.001	67.525	0.064	0.064	0.000	0.000	0.000
624	A	628	THR	0	0.017	0.002	68.309	-0.064	-0.064	0.000	0.000	0.000
625	A	629	ILE	0	-0.020	-0.016	65.497	0.050	0.050	0.000	0.000	0.000
626	A	630	PRO	0	-0.052	-0.030	69.395	-0.011	-0.011	0.000	0.000	0.000
627	A	631	GLU	-1	-0.916	-0.952	67.967	-4.502	-4.502	0.000	0.000	0.000
628	A	632	ILE	0	-0.061	-0.022	63.796	0.046	0.046	0.000	0.000	0.000
629	A	633	ILE	0	0.030	0.014	67.892	0.009	0.009	0.000	0.000	0.000
630	A	634	ILE	0	-0.009	0.019	64.772	-0.021	-0.021	0.000	0.000	0.000
631	A	635	LYS	1	0.920	0.960	68.833	4.209	4.209	0.000	0.000	0.000
632	A	636	VAL	0	0.032	0.020	68.160	-0.057	-0.057	0.000	0.000	0.000
633	A	637	ARG	1	0.881	0.948	71.035	4.307	4.307	0.000	0.000	0.000
634	A	638	GLY	0	0.028	0.001	71.873	-0.038	-0.038	0.000	0.000	0.000
635	A	639	THR	0	0.018	0.005	71.631	0.042	0.042	0.000	0.000	0.000
636	A	640	GLN	0	-0.011	-0.003	69.201	0.034	0.034	0.000	0.000	0.000
637	A	641	VAL	0	-0.023	-0.016	68.430	0.024	0.024	0.000	0.000	0.000
638	A	642	VAL	0	0.032	0.023	63.254	-0.019	-0.019	0.000	0.000	0.000
639	A	643	GLY	0	-0.026	-0.002	63.401	0.052	0.052	0.000	0.000	0.000
640	A	644	SER	0	-0.088	-0.063	64.392	0.027	0.027	0.000	0.000	0.000
641	A	645	ASP	-1	-0.836	-0.927	65.953	-4.704	-4.704	0.000	0.000	0.000
642	A	646	MET	0	-0.022	-0.001	65.250	0.089	0.089	0.000	0.000	0.000
643	A	647	THR	0	-0.049	-0.012	67.011	-0.042	-0.042	0.000	0.000	0.000
644	A	648	VAL	0	0.018	0.001	65.114	0.062	0.062	0.000	0.000	0.000
645	A	649	THR	0	-0.050	-0.027	67.330	0.003	0.003	0.000	0.000	0.000
646	A	650	VAL	0	0.016	0.007	63.832	0.014	0.014	0.000	0.000	0.000
647	A	651	GLU	-1	-0.888	-0.936	67.267	-4.164	-4.164	0.000	0.000	0.000
648	A	652	PHE	0	0.042	0.009	66.971	-0.020	-0.020	0.000	0.000	0.000
649	A	653	THR	0	0.022	0.005	69.162	0.022	0.022	0.000	0.000	0.000
650	A	654	ASN	0	-0.020	-0.010	69.862	-0.040	-0.040	0.000	0.000	0.000
651	A	655	PRO	0	0.010	0.004	69.305	0.071	0.071	0.000	0.000	0.000
652	A	656	LEU	0	0.029	0.027	67.496	0.055	0.055	0.000	0.000	0.000
653	A	657	LYS	1	0.920	0.953	71.926	3.973	3.973	0.000	0.000	0.000
654	A	658	GLU	-1	-0.917	-0.981	67.846	-4.425	-4.425	0.000	0.000	0.000
655	A	659	THR	0	-0.037	-0.030	67.626	0.002	0.002	0.000	0.000	0.000
656	A	660	LEU	0	0.019	0.040	65.273	-0.051	-0.051	0.000	0.000	0.000
657	A	661	ARG	1	0.978	0.964	61.784	4.802	4.802	0.000	0.000	0.000
658	A	662	ASN	0	-0.029	-0.017	58.497	-0.092	-0.092	0.000	0.000	0.000
659	A	663	VAL	0	0.030	0.016	59.621	-0.063	-0.063	0.000	0.000	0.000
660	A	664	TRP	0	0.032	0.006	54.717	0.007	0.007	0.000	0.000	0.000
661	A	665	VAL	0	-0.016	-0.010	59.215	0.021	0.021	0.000	0.000	0.000
662	A	666	HIS	0	-0.013	-0.014	53.353	-0.049	-0.049	0.000	0.000	0.000
663	A	667	LEU	0	0.001	-0.004	58.166	0.088	0.088	0.000	0.000	0.000
664	A	668	ASP	-1	-0.809	-0.903	54.821	-5.652	-5.652	0.000	0.000	0.000
665	A	669	GLY	0	0.089	0.032	57.222	0.126	0.126	0.000	0.000	0.000
666	A	670	PRO	0	0.005	0.026	55.004	-0.012	-0.012	0.000	0.000	0.000
667	A	671	GLY	0	0.062	0.027	56.210	0.094	0.094	0.000	0.000	0.000
668	A	672	VAL	0	-0.076	-0.039	57.938	0.108	0.108	0.000	0.000	0.000
669	A	673	THR	0	0.012	-0.026	57.768	0.049	0.049	0.000	0.000	0.000
670	A	674	ARG	1	0.955	1.000	48.895	5.883	5.883	0.000	0.000	0.000
671	A	675	PRO	0	0.031	0.031	51.650	0.089	0.089	0.000	0.000	0.000
672	A	676	MET	0	-0.020	-0.001	53.740	-0.058	-0.058	0.000	0.000	0.000
673	A	677	LYS	1	0.959	0.979	50.779	5.845	5.845	0.000	0.000	0.000
674	A	678	LYS	1	0.956	1.002	57.048	4.850	4.850	0.000	0.000	0.000
675	A	679	MET	0	-0.016	0.001	56.880	0.032	0.032	0.000	0.000	0.000
676	A	680	PHE	0	-0.019	-0.019	59.938	0.065	0.065	0.000	0.000	0.000
677	A	681	ARG	1	0.912	0.948	59.354	4.941	4.941	0.000	0.000	0.000
678	A	682	GLU	-1	-0.937	-0.989	63.769	-4.465	-4.465	0.000	0.000	0.000
679	A	683	ILE	0	0.024	0.033	66.187	0.035	0.035	0.000	0.000	0.000
680	A	684	ARG	1	0.954	0.978	68.870	4.236	4.236	0.000	0.000	0.000
681	A	685	PRO	0	0.012	0.018	72.242	-0.012	-0.012	0.000	0.000	0.000
682	A	686	ASN	0	-0.024	-0.010	73.844	0.062	0.062	0.000	0.000	0.000
683	A	687	SER	0	-0.042	-0.003	72.703	0.023	0.023	0.000	0.000	0.000
684	A	688	THR	0	0.042	0.008	72.140	-0.047	-0.047	0.000	0.000	0.000
685	A	689	VAL	0	-0.053	-0.002	67.077	0.024	0.024	0.000	0.000	0.000
686	A	690	GLN	0	-0.041	-0.061	69.483	0.002	0.002	0.000	0.000	0.000
687	A	691	TRP	0	-0.062	-0.025	59.284	-0.011	-0.011	0.000	0.000	0.000
688	A	692	GLU	-1	-0.898	-0.960	66.655	-4.293	-4.293	0.000	0.000	0.000
689	A	693	GLU	-1	-0.862	-0.940	61.999	-4.969	-4.969	0.000	0.000	0.000
690	A	694	VAL	0	-0.034	0.007	64.396	0.072	0.072	0.000	0.000	0.000
691	A	695	CYS	0	-0.016	-0.007	62.492	-0.100	-0.100	0.000	0.000	0.000
692	A	696	ARG	1	0.864	0.931	61.254	4.961	4.961	0.000	0.000	0.000
693	A	697	PRO	0	0.012	0.003	60.957	-0.094	-0.094	0.000	0.000	0.000
694	A	698	TRP	0	-0.017	-0.005	54.832	0.079	0.079	0.000	0.000	0.000
695	A	699	VAL	0	-0.002	0.026	57.781	-0.020	-0.020	0.000	0.000	0.000
696	A	700	SER	0	-0.074	-0.047	60.833	0.076	0.076	0.000	0.000	0.000
697	A	701	GLY	0	-0.026	-0.011	63.613	-0.056	-0.056	0.000	0.000	0.000
698	A	702	HIS	0	-0.011	-0.012	65.518	0.021	0.021	0.000	0.000	0.000
699	A	703	ARG	1	0.754	0.867	58.065	5.076	5.076	0.000	0.000	0.000
700	A	704	LYS	1	0.883	0.943	62.062	4.873	4.873	0.000	0.000	0.000
701	A	705	LEU	0	-0.048	-0.001	61.689	-0.081	-0.081	0.000	0.000	0.000
702	A	706	ILE	0	0.014	-0.005	58.178	0.054	0.054	0.000	0.000	0.000
703	A	707	ALA	0	0.020	-0.005	60.569	-0.042	-0.042	0.000	0.000	0.000
704	A	708	SER	0	-0.035	-0.038	57.279	0.028	0.028	0.000	0.000	0.000
705	A	709	MET	0	-0.025	0.015	60.563	0.007	0.007	0.000	0.000	0.000
706	A	710	SER	0	0.038	-0.011	57.236	-0.028	-0.028	0.000	0.000	0.000
707	A	711	SER	0	-0.081	-0.054	59.528	0.034	0.034	0.000	0.000	0.000
708	A	712	ASP	-1	-0.868	-0.951	58.296	-5.185	-5.185	0.000	0.000	0.000
709	A	713	SER	0	-0.041	-0.002	59.821	-0.029	-0.029	0.000	0.000	0.000
710	A	714	LEU	0	0.011	0.020	61.434	-0.039	-0.039	0.000	0.000	0.000
711	A	715	ARG	1	0.862	0.923	56.928	5.214	5.214	0.000	0.000	0.000
712	A	716	HIS	1	0.853	0.930	57.483	5.208	5.208	0.000	0.000	0.000
713	A	717	VAL	0	0.019	0.029	60.675	0.062	0.062	0.000	0.000	0.000
714	A	718	TYR	0	-0.026	-0.063	57.532	-0.070	-0.070	0.000	0.000	0.000
715	A	719	GLY	0	0.066	0.038	63.352	0.089	0.089	0.000	0.000	0.000
716	A	720	GLU	-1	-0.849	-0.935	63.726	-4.878	-4.878	0.000	0.000	0.000
717	A	721	LEU	0	-0.002	-0.003	65.485	0.083	0.083	0.000	0.000	0.000
718	A	722	ASP	-1	-0.836	-0.902	66.298	-4.670	-4.670	0.000	0.000	0.000
719	A	723	VAL	0	-0.017	-0.004	65.820	0.076	0.076	0.000	0.000	0.000
720	A	724	GLN	0	-0.010	-0.017	67.538	-0.066	-0.066	0.000	0.000	0.000
721	A	725	ILE	0	0.010	0.039	64.519	0.054	0.054	0.000	0.000	0.000
722	A	726	GLN	0	0.033	-0.001	67.594	0.010	0.010	0.000	0.000	0.000
723	A	727	ARG	1	0.982	0.990	64.029	4.707	4.707	0.000	0.000	0.000
724	A	728	ARG	1	0.979	0.999	67.023	4.429	4.429	0.000	0.000	0.000

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