FMO DATABASE

FMODB ID: 49NVN

Calculation Name: 1M5N-S-Xray372

Preferred Name: Importin subunit beta-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1M5N

Chain ID: S

ChEMBL ID: CHEMBL1741199

UniProt ID: Q14974

Base Structure: X-ray

Registration Date: 2023-06-21

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	485
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8492026.485236
FMO2-HF: Nuclear repulsion	8299593.252679
FMO2-HF: Total energy	-192433.232556
FMO2-MP2: Total energy	-192983.137413

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(S:1:MET)

Summations of interaction energy for fragment #1(S:1:MET)

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.
-4.704	-1.301	5.413	-2.559	-6.258	-0.011

Interaction energy analysis for fragmet #1(S:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.011

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	S	3	LEU	0	-0.029	-0.020	3.826	-0.994	1.221	-0.013	-0.999	-1.203	0.003
4	S	4	ILE	0	0.068	0.008	5.645	0.535	0.535	0.000	0.000	0.000	0.000
5	S	5	THR	0	0.032	0.025	5.104	0.105	0.105	0.000	0.000	0.000	0.000
6	S	6	ILE	0	0.002	0.003	2.131	-0.527	-0.375	2.874	-0.712	-2.314	-0.005
7	S	7	LEU	0	0.081	0.045	5.301	0.223	0.280	-0.001	-0.002	-0.054	0.000
8	S	8	GLU	-1	-0.900	-0.956	8.595	-0.339	-0.339	0.000	0.000	0.000	0.000
9	S	9	LYS	1	0.873	0.910	4.889	0.272	0.272	0.000	0.000	0.000	0.000
10	S	10	THR	0	-0.129	-0.047	8.252	0.077	0.077	0.000	0.000	0.000	0.000
11	S	11	VAL	0	0.005	-0.013	10.020	0.062	0.062	0.000	0.000	0.000	0.000
12	S	12	SER	0	-0.055	-0.038	11.171	0.056	0.056	0.000	0.000	0.000	0.000
13	S	13	PRO	0	0.020	0.007	13.108	0.013	0.013	0.000	0.000	0.000	0.000
14	S	14	ASP	-1	-0.820	-0.908	13.485	0.153	0.153	0.000	0.000	0.000	0.000
15	S	15	ARG	1	0.839	0.890	13.687	-0.011	-0.011	0.000	0.000	0.000	0.000
16	S	16	LEU	0	-0.043	-0.010	12.093	0.003	0.003	0.000	0.000	0.000	0.000
17	S	17	GLU	-1	-0.846	-0.901	8.227	0.014	0.014	0.000	0.000	0.000	0.000
18	S	18	LEU	0	0.015	0.024	8.547	-0.085	-0.085	0.000	0.000	0.000	0.000
19	S	19	GLU	-1	-0.839	-0.916	10.155	-0.123	-0.123	0.000	0.000	0.000	0.000
20	S	20	ALA	0	-0.033	0.002	7.755	0.014	0.014	0.000	0.000	0.000	0.000
21	S	21	ALA	0	-0.013	-0.024	5.517	-0.063	-0.063	0.000	0.000	0.000	0.000
22	S	22	GLN	0	0.037	0.023	6.964	-0.220	-0.220	0.000	0.000	0.000	0.000
23	S	23	LYS	1	0.982	0.989	9.913	-0.012	-0.012	0.000	0.000	0.000	0.000
24	S	24	PHE	0	0.031	0.014	2.422	-2.021	-1.042	2.553	-0.846	-2.687	-0.009
25	S	25	LEU	0	-0.051	-0.044	5.008	-0.158	-0.158	0.000	0.000	0.000	0.000
26	S	26	GLU	-1	-0.969	-0.965	8.371	-0.208	-0.208	0.000	0.000	0.000	0.000
27	S	27	ARG	1	0.820	0.904	7.199	0.107	0.107	0.000	0.000	0.000	0.000
28	S	28	ALA	0	-0.032	-0.015	8.870	0.025	0.025	0.000	0.000	0.000	0.000
29	S	29	ALA	0	0.015	0.015	10.917	-0.033	-0.033	0.000	0.000	0.000	0.000
30	S	30	VAL	0	0.030	-0.016	14.185	0.006	0.006	0.000	0.000	0.000	0.000
31	S	31	GLU	-1	-0.866	-0.921	10.885	-0.354	-0.354	0.000	0.000	0.000	0.000
32	S	32	ASN	0	-0.040	-0.017	10.137	0.034	0.034	0.000	0.000	0.000	0.000
33	S	33	LEU	0	-0.005	0.011	13.570	-0.037	-0.037	0.000	0.000	0.000	0.000
34	S	34	PRO	0	-0.011	0.001	15.860	-0.034	-0.034	0.000	0.000	0.000	0.000
35	S	35	THR	0	-0.023	-0.036	12.290	-0.009	-0.009	0.000	0.000	0.000	0.000
36	S	36	PHE	0	0.007	0.027	8.280	-0.131	-0.131	0.000	0.000	0.000	0.000
37	S	37	LEU	0	0.092	0.037	12.344	-0.034	-0.034	0.000	0.000	0.000	0.000
38	S	38	VAL	0	-0.005	0.017	15.281	-0.005	-0.005	0.000	0.000	0.000	0.000
39	S	39	GLU	-1	-0.870	-0.931	10.637	-1.392	-1.392	0.000	0.000	0.000	0.000
40	S	40	LEU	0	-0.033	-0.022	10.569	-0.013	-0.013	0.000	0.000	0.000	0.000
41	S	41	SER	0	-0.011	-0.028	13.769	0.088	0.088	0.000	0.000	0.000	0.000
42	S	42	ARG	1	0.866	0.951	14.389	0.903	0.903	0.000	0.000	0.000	0.000
43	S	43	VAL	0	0.005	0.016	11.711	0.050	0.050	0.000	0.000	0.000	0.000
44	S	44	LEU	0	-0.075	-0.031	14.924	0.052	0.052	0.000	0.000	0.000	0.000
45	S	45	ALA	0	0.028	0.017	17.357	0.064	0.064	0.000	0.000	0.000	0.000
46	S	46	ASN	0	-0.050	-0.046	15.784	0.011	0.011	0.000	0.000	0.000	0.000
47	S	47	PRO	0	0.039	0.004	18.317	-0.029	-0.029	0.000	0.000	0.000	0.000
48	S	48	GLY	0	-0.071	-0.012	18.662	0.018	0.018	0.000	0.000	0.000	0.000
49	S	49	ASN	0	-0.022	-0.011	12.708	0.037	0.037	0.000	0.000	0.000	0.000
50	S	50	SER	0	0.036	0.016	14.082	0.054	0.054	0.000	0.000	0.000	0.000
51	S	51	GLN	0	0.010	-0.009	15.892	-0.020	-0.020	0.000	0.000	0.000	0.000
52	S	52	VAL	0	0.036	0.028	13.072	-0.022	-0.022	0.000	0.000	0.000	0.000
53	S	53	ALA	0	0.021	0.020	11.730	-0.034	-0.034	0.000	0.000	0.000	0.000
54	S	54	ARG	1	0.843	0.924	12.850	0.376	0.376	0.000	0.000	0.000	0.000
55	S	55	VAL	0	0.032	0.005	16.290	-0.001	-0.001	0.000	0.000	0.000	0.000
56	S	56	ALA	0	0.003	-0.019	12.980	0.024	0.024	0.000	0.000	0.000	0.000
57	S	57	ALA	0	0.005	0.005	14.063	-0.025	-0.025	0.000	0.000	0.000	0.000
58	S	58	GLY	0	0.053	0.022	15.000	0.006	0.006	0.000	0.000	0.000	0.000
59	S	59	LEU	0	-0.020	0.007	16.482	0.035	0.035	0.000	0.000	0.000	0.000
60	S	60	GLN	0	0.016	0.006	12.113	0.070	0.070	0.000	0.000	0.000	0.000
61	S	61	ILE	0	-0.036	-0.018	15.987	0.032	0.032	0.000	0.000	0.000	0.000
62	S	62	LYS	1	0.914	0.972	18.078	0.288	0.288	0.000	0.000	0.000	0.000
63	S	63	ASN	0	-0.037	-0.036	17.637	0.050	0.050	0.000	0.000	0.000	0.000
64	S	64	SER	0	-0.021	-0.015	17.355	0.046	0.046	0.000	0.000	0.000	0.000
65	S	65	LEU	0	-0.057	-0.031	19.559	-0.022	-0.022	0.000	0.000	0.000	0.000
66	S	66	THR	0	0.015	0.015	22.823	0.027	0.027	0.000	0.000	0.000	0.000
67	S	67	SER	0	-0.004	-0.010	24.334	-0.008	-0.008	0.000	0.000	0.000	0.000
68	S	68	LYS	1	0.949	0.977	26.336	0.125	0.125	0.000	0.000	0.000	0.000
69	S	69	ASP	-1	-0.831	-0.922	28.874	-0.084	-0.084	0.000	0.000	0.000	0.000
70	S	70	PRO	0	-0.014	-0.016	31.136	-0.008	-0.008	0.000	0.000	0.000	0.000
71	S	71	ASP	-1	-0.902	-0.937	31.966	-0.090	-0.090	0.000	0.000	0.000	0.000
72	S	72	ILE	0	-0.025	-0.016	26.068	-0.010	-0.010	0.000	0.000	0.000	0.000
73	S	73	LYS	1	0.826	0.915	28.361	0.134	0.134	0.000	0.000	0.000	0.000
74	S	74	ALA	0	0.052	0.024	29.064	-0.011	-0.011	0.000	0.000	0.000	0.000
75	S	75	GLN	0	0.027	-0.001	27.160	-0.011	-0.011	0.000	0.000	0.000	0.000
76	S	76	TYR	0	-0.075	-0.066	19.848	-0.011	-0.011	0.000	0.000	0.000	0.000
77	S	77	GLN	0	0.086	0.073	25.012	-0.029	-0.029	0.000	0.000	0.000	0.000
78	S	78	GLN	0	-0.072	-0.052	27.074	-0.011	-0.011	0.000	0.000	0.000	0.000
79	S	79	ARG	1	0.882	0.966	18.027	0.299	0.299	0.000	0.000	0.000	0.000
80	S	80	TRP	0	0.025	0.002	20.126	-0.022	-0.022	0.000	0.000	0.000	0.000
81	S	81	LEU	0	0.043	0.029	24.135	-0.003	-0.003	0.000	0.000	0.000	0.000
82	S	82	ALA	0	-0.057	-0.016	26.699	-0.002	-0.002	0.000	0.000	0.000	0.000
83	S	83	ILE	0	-0.049	-0.006	21.440	-0.009	-0.009	0.000	0.000	0.000	0.000
84	S	84	ASP	-1	-0.768	-0.897	21.518	-0.366	-0.366	0.000	0.000	0.000	0.000
85	S	85	ALA	0	-0.060	-0.028	24.278	-0.018	-0.018	0.000	0.000	0.000	0.000
86	S	86	ASN	0	-0.114	-0.072	23.120	0.027	0.027	0.000	0.000	0.000	0.000
87	S	87	ALA	0	0.102	0.049	19.709	-0.003	-0.003	0.000	0.000	0.000	0.000
88	S	88	ARG	1	0.864	0.959	21.626	0.252	0.252	0.000	0.000	0.000	0.000
89	S	89	ARG	1	0.948	0.969	23.752	0.245	0.245	0.000	0.000	0.000	0.000
90	S	90	GLU	-1	-0.867	-0.945	19.512	-0.555	-0.555	0.000	0.000	0.000	0.000
91	S	91	VAL	0	0.061	0.011	19.181	-0.003	-0.003	0.000	0.000	0.000	0.000
92	S	92	LYS	1	0.796	0.892	21.693	0.258	0.258	0.000	0.000	0.000	0.000
93	S	93	ASN	0	-0.053	-0.031	24.292	0.037	0.037	0.000	0.000	0.000	0.000
94	S	94	TYR	0	-0.060	-0.018	20.522	-0.001	-0.001	0.000	0.000	0.000	0.000
95	S	95	VAL	0	0.066	0.032	21.231	-0.012	-0.012	0.000	0.000	0.000	0.000
96	S	96	LEU	0	-0.009	0.001	23.573	0.016	0.016	0.000	0.000	0.000	0.000
97	S	97	GLN	0	-0.012	-0.005	25.508	0.013	0.013	0.000	0.000	0.000	0.000
98	S	98	THR	0	-0.050	-0.019	21.700	-0.012	-0.012	0.000	0.000	0.000	0.000
99	S	99	LEU	0	0.011	0.018	24.155	0.005	0.005	0.000	0.000	0.000	0.000
100	S	100	GLY	0	0.021	0.005	27.182	0.005	0.005	0.000	0.000	0.000	0.000
101	S	101	THR	0	-0.066	-0.031	24.239	-0.002	-0.002	0.000	0.000	0.000	0.000
102	S	102	GLU	-1	-0.896	-0.939	21.028	-0.359	-0.359	0.000	0.000	0.000	0.000
103	S	103	THR	0	-0.015	-0.020	23.517	0.011	0.011	0.000	0.000	0.000	0.000
104	S	104	TYR	0	-0.013	-0.001	22.483	0.018	0.018	0.000	0.000	0.000	0.000
105	S	105	ARG	1	0.904	0.916	24.641	0.153	0.153	0.000	0.000	0.000	0.000
106	S	106	PRO	0	-0.019	0.027	24.995	-0.004	-0.004	0.000	0.000	0.000	0.000
107	S	107	SER	0	-0.056	-0.057	24.042	-0.014	-0.014	0.000	0.000	0.000	0.000
108	S	108	SER	0	0.032	0.018	19.424	0.011	0.011	0.000	0.000	0.000	0.000
109	S	109	ALA	0	-0.004	-0.009	22.467	-0.001	-0.001	0.000	0.000	0.000	0.000
110	S	110	SER	0	0.017	0.018	23.700	0.002	0.002	0.000	0.000	0.000	0.000
111	S	111	GLN	0	0.044	0.014	23.299	0.003	0.003	0.000	0.000	0.000	0.000
112	S	112	CYS	0	-0.066	-0.016	21.482	0.000	0.000	0.000	0.000	0.000	0.000
113	S	113	VAL	0	0.011	0.009	23.608	0.009	0.009	0.000	0.000	0.000	0.000
114	S	114	ALA	0	0.051	0.019	26.568	0.009	0.009	0.000	0.000	0.000	0.000
115	S	115	GLY	0	0.015	0.013	25.597	0.012	0.012	0.000	0.000	0.000	0.000
116	S	116	ILE	0	-0.051	-0.031	22.852	0.007	0.007	0.000	0.000	0.000	0.000
117	S	117	ALA	0	0.021	-0.005	26.535	0.013	0.013	0.000	0.000	0.000	0.000
118	S	118	CYS	0	-0.031	0.011	30.098	0.013	0.013	0.000	0.000	0.000	0.000
119	S	119	ALA	0	0.024	-0.005	28.753	0.011	0.011	0.000	0.000	0.000	0.000
120	S	120	GLU	-1	-0.847	-0.926	28.104	-0.236	-0.236	0.000	0.000	0.000	0.000
121	S	121	ILE	0	0.074	0.011	31.259	0.002	0.002	0.000	0.000	0.000	0.000
122	S	122	PRO	0	0.006	0.059	33.363	0.005	0.005	0.000	0.000	0.000	0.000
123	S	123	VAL	0	-0.051	-0.019	34.748	0.007	0.007	0.000	0.000	0.000	0.000
124	S	124	ASN	0	-0.062	-0.018	35.812	0.004	0.004	0.000	0.000	0.000	0.000
125	S	125	GLN	0	-0.020	-0.035	31.656	0.007	0.007	0.000	0.000	0.000	0.000
126	S	126	TRP	0	-0.065	-0.040	27.313	-0.018	-0.018	0.000	0.000	0.000	0.000
127	S	127	PRO	0	0.007	0.021	32.979	0.002	0.002	0.000	0.000	0.000	0.000
128	S	128	GLU	-1	-0.884	-0.966	32.712	-0.196	-0.196	0.000	0.000	0.000	0.000
129	S	129	LEU	0	-0.012	0.004	30.788	-0.002	-0.002	0.000	0.000	0.000	0.000
130	S	130	ILE	0	0.045	0.015	34.072	0.001	0.001	0.000	0.000	0.000	0.000
131	S	131	PRO	0	-0.002	0.002	37.140	0.004	0.004	0.000	0.000	0.000	0.000
132	S	132	GLN	0	-0.014	-0.007	32.281	0.001	0.001	0.000	0.000	0.000	0.000
133	S	133	LEU	0	0.015	0.000	32.173	0.000	0.000	0.000	0.000	0.000	0.000
134	S	134	VAL	0	0.040	0.033	35.195	0.004	0.004	0.000	0.000	0.000	0.000
135	S	135	ALA	0	-0.032	-0.001	37.016	0.007	0.007	0.000	0.000	0.000	0.000
136	S	136	ASN	0	-0.030	-0.033	31.896	0.004	0.004	0.000	0.000	0.000	0.000
137	S	137	VAL	0	-0.001	0.000	36.195	0.002	0.002	0.000	0.000	0.000	0.000
138	S	138	THR	0	-0.073	-0.053	38.966	0.006	0.006	0.000	0.000	0.000	0.000
139	S	139	ASN	0	0.010	0.022	39.082	0.010	0.010	0.000	0.000	0.000	0.000
140	S	140	PRO	0	0.013	-0.010	40.004	-0.004	-0.004	0.000	0.000	0.000	0.000
141	S	141	ASN	0	-0.075	-0.025	39.616	0.005	0.005	0.000	0.000	0.000	0.000
142	S	142	SER	0	0.045	0.016	36.015	-0.011	-0.011	0.000	0.000	0.000	0.000
143	S	143	THR	0	-0.049	-0.021	31.762	0.009	0.009	0.000	0.000	0.000	0.000
144	S	144	GLU	-1	-0.778	-0.844	34.098	-0.127	-0.127	0.000	0.000	0.000	0.000
145	S	145	HIS	0	0.072	0.029	29.119	0.003	0.003	0.000	0.000	0.000	0.000
146	S	146	MET	0	0.024	-0.011	31.352	-0.007	-0.007	0.000	0.000	0.000	0.000
147	S	147	LYS	1	0.846	0.965	32.325	0.127	0.127	0.000	0.000	0.000	0.000
148	S	148	GLU	-1	-0.776	-0.864	31.912	-0.156	-0.156	0.000	0.000	0.000	0.000
149	S	149	SER	0	-0.003	-0.014	28.229	0.000	0.000	0.000	0.000	0.000	0.000
150	S	150	THR	0	-0.039	-0.026	30.390	-0.009	-0.009	0.000	0.000	0.000	0.000
151	S	151	LEU	0	-0.006	0.009	32.340	-0.002	-0.002	0.000	0.000	0.000	0.000
152	S	152	GLU	-1	-0.807	-0.909	28.860	-0.197	-0.197	0.000	0.000	0.000	0.000
153	S	153	ALA	0	-0.029	-0.017	29.836	-0.001	-0.001	0.000	0.000	0.000	0.000
154	S	154	ILE	0	-0.031	-0.019	31.193	0.004	0.004	0.000	0.000	0.000	0.000
155	S	155	GLY	0	0.044	0.021	34.478	0.006	0.006	0.000	0.000	0.000	0.000
156	S	156	TYR	0	-0.002	-0.004	28.860	0.006	0.006	0.000	0.000	0.000	0.000
157	S	157	ILE	0	-0.036	-0.027	31.886	0.002	0.002	0.000	0.000	0.000	0.000
158	S	158	CYS	0	-0.075	-0.032	33.747	0.005	0.005	0.000	0.000	0.000	0.000
159	S	159	GLN	0	-0.084	-0.036	31.715	0.009	0.009	0.000	0.000	0.000	0.000
160	S	160	ASP	-1	-0.838	-0.897	31.568	-0.154	-0.154	0.000	0.000	0.000	0.000
161	S	161	ILE	0	-0.077	-0.031	34.397	-0.003	-0.003	0.000	0.000	0.000	0.000
162	S	162	ASP	-1	-0.893	-0.927	36.925	-0.100	-0.100	0.000	0.000	0.000	0.000
163	S	163	PRO	0	0.036	0.008	40.367	-0.004	-0.004	0.000	0.000	0.000	0.000
164	S	164	GLU	-1	-0.893	-0.952	42.800	-0.086	-0.086	0.000	0.000	0.000	0.000
165	S	165	GLN	0	-0.023	-0.032	37.993	-0.009	-0.009	0.000	0.000	0.000	0.000
166	S	166	LEU	0	-0.022	0.000	37.444	-0.004	-0.004	0.000	0.000	0.000	0.000
167	S	167	GLN	0	-0.045	-0.022	41.490	0.003	0.003	0.000	0.000	0.000	0.000
168	S	168	ASP	-1	-0.932	-0.953	44.396	-0.090	-0.090	0.000	0.000	0.000	0.000
169	S	169	LYS	1	0.827	0.901	39.810	0.120	0.120	0.000	0.000	0.000	0.000
170	S	170	SER	0	0.074	0.054	42.954	-0.003	-0.003	0.000	0.000	0.000	0.000
171	S	171	ASN	0	0.032	0.016	44.583	-0.002	-0.002	0.000	0.000	0.000	0.000
172	S	172	GLU	-1	-0.852	-0.917	42.098	-0.112	-0.112	0.000	0.000	0.000	0.000
173	S	173	ILE	0	-0.001	-0.006	38.954	-0.004	-0.004	0.000	0.000	0.000	0.000
174	S	174	LEU	0	0.018	0.018	41.494	-0.001	-0.001	0.000	0.000	0.000	0.000
175	S	175	THR	0	-0.044	-0.037	44.025	0.002	0.002	0.000	0.000	0.000	0.000
176	S	176	ALA	0	-0.047	-0.028	39.805	0.001	0.001	0.000	0.000	0.000	0.000
177	S	177	ILE	0	0.019	0.011	39.730	0.000	0.000	0.000	0.000	0.000	0.000
178	S	178	ILE	0	0.044	0.014	41.594	0.000	0.000	0.000	0.000	0.000	0.000
179	S	179	GLN	0	-0.063	-0.032	42.725	0.006	0.006	0.000	0.000	0.000	0.000
180	S	180	GLY	0	-0.033	-0.018	40.866	0.000	0.000	0.000	0.000	0.000	0.000
181	S	181	MET	0	-0.015	0.001	41.758	0.001	0.001	0.000	0.000	0.000	0.000
182	S	182	ARG	1	0.824	0.937	44.356	0.100	0.100	0.000	0.000	0.000	0.000
183	S	183	LYS	1	0.960	0.955	46.289	0.063	0.063	0.000	0.000	0.000	0.000
184	S	184	GLU	-1	-0.926	-0.983	47.961	-0.078	-0.078	0.000	0.000	0.000	0.000
185	S	185	GLU	-1	-0.818	-0.896	41.205	-0.111	-0.111	0.000	0.000	0.000	0.000
186	S	186	PRO	0	-0.048	-0.026	41.588	0.002	0.002	0.000	0.000	0.000	0.000
187	S	187	SER	0	-0.027	-0.043	37.041	0.005	0.005	0.000	0.000	0.000	0.000
188	S	188	ASN	0	0.001	-0.016	40.054	0.002	0.002	0.000	0.000	0.000	0.000
189	S	189	ASN	0	-0.013	-0.013	34.823	0.004	0.004	0.000	0.000	0.000	0.000
190	S	190	VAL	0	-0.019	-0.006	36.361	-0.006	-0.006	0.000	0.000	0.000	0.000
191	S	191	LYS	1	0.846	0.930	37.784	0.085	0.085	0.000	0.000	0.000	0.000
192	S	192	LEU	0	-0.015	-0.001	36.276	0.000	0.000	0.000	0.000	0.000	0.000
193	S	193	ALA	0	0.072	0.039	34.951	0.001	0.001	0.000	0.000	0.000	0.000
194	S	194	ALA	0	-0.008	0.005	36.724	0.001	0.001	0.000	0.000	0.000	0.000
195	S	195	THR	0	-0.006	-0.023	39.616	0.004	0.004	0.000	0.000	0.000	0.000
196	S	196	ASN	0	-0.017	-0.009	37.211	0.001	0.001	0.000	0.000	0.000	0.000
197	S	197	ALA	0	0.035	0.012	37.638	0.001	0.001	0.000	0.000	0.000	0.000
198	S	198	LEU	0	-0.029	-0.011	38.886	0.001	0.001	0.000	0.000	0.000	0.000
199	S	199	LEU	0	0.009	0.025	40.724	0.002	0.002	0.000	0.000	0.000	0.000
200	S	200	ASN	0	-0.042	-0.024	37.501	0.000	0.000	0.000	0.000	0.000	0.000
201	S	201	SER	0	-0.012	-0.025	40.390	0.000	0.000	0.000	0.000	0.000	0.000
202	S	202	LEU	0	-0.051	-0.019	42.404	0.002	0.002	0.000	0.000	0.000	0.000
203	S	203	GLU	-1	-0.787	-0.879	43.032	-0.076	-0.076	0.000	0.000	0.000	0.000
204	S	204	PHE	0	0.000	0.011	40.666	0.001	0.001	0.000	0.000	0.000	0.000
205	S	205	THR	0	-0.012	-0.022	45.979	-0.001	-0.001	0.000	0.000	0.000	0.000
206	S	206	LYS	1	0.936	0.967	48.630	0.062	0.062	0.000	0.000	0.000	0.000
207	S	207	ALA	0	-0.012	-0.006	50.885	0.002	0.002	0.000	0.000	0.000	0.000
208	S	208	ASN	0	0.013	-0.014	48.730	0.001	0.001	0.000	0.000	0.000	0.000
209	S	209	PHE	0	0.079	0.031	49.410	0.002	0.002	0.000	0.000	0.000	0.000
210	S	210	ASP	-1	-0.798	-0.853	53.880	-0.056	-0.056	0.000	0.000	0.000	0.000
211	S	211	LYS	1	0.770	0.893	55.005	0.072	0.072	0.000	0.000	0.000	0.000
212	S	212	GLU	-1	-0.916	-0.975	56.442	-0.057	-0.057	0.000	0.000	0.000	0.000
213	S	213	SER	0	-0.100	-0.051	56.550	0.000	0.000	0.000	0.000	0.000	0.000
214	S	214	GLU	-1	-0.753	-0.872	51.797	-0.074	-0.074	0.000	0.000	0.000	0.000
215	S	215	ARG	1	0.940	0.994	53.820	0.057	0.057	0.000	0.000	0.000	0.000
216	S	216	HIS	0	0.014	0.024	54.586	-0.001	-0.001	0.000	0.000	0.000	0.000
217	S	217	PHE	0	0.005	-0.003	49.700	0.000	0.000	0.000	0.000	0.000	0.000
218	S	218	ILE	0	0.006	-0.004	49.065	-0.001	-0.001	0.000	0.000	0.000	0.000
219	S	219	MET	0	0.013	0.017	51.196	-0.002	-0.002	0.000	0.000	0.000	0.000
220	S	220	GLN	0	-0.062	-0.019	53.594	0.002	0.002	0.000	0.000	0.000	0.000
221	S	221	VAL	0	0.014	-0.003	47.903	0.000	0.000	0.000	0.000	0.000	0.000
222	S	222	VAL	0	0.014	0.006	47.926	-0.001	-0.001	0.000	0.000	0.000	0.000
223	S	223	CYS	0	-0.014	-0.002	49.847	0.001	0.001	0.000	0.000	0.000	0.000
224	S	224	GLU	-1	-0.865	-0.915	51.440	-0.065	-0.065	0.000	0.000	0.000	0.000
225	S	225	ALA	0	-0.016	0.005	46.548	0.001	0.001	0.000	0.000	0.000	0.000
226	S	226	THR	0	-0.012	-0.021	47.950	-0.001	-0.001	0.000	0.000	0.000	0.000
227	S	227	GLN	0	-0.063	-0.042	50.292	0.002	0.002	0.000	0.000	0.000	0.000
228	S	228	CYS	0	-0.063	-0.009	45.305	0.000	0.000	0.000	0.000	0.000	0.000
229	S	229	PRO	0	-0.005	-0.017	46.622	0.001	0.001	0.000	0.000	0.000	0.000
230	S	230	ASP	-1	-0.803	-0.899	40.889	-0.082	-0.082	0.000	0.000	0.000	0.000
231	S	231	THR	0	0.060	0.034	43.616	-0.002	-0.002	0.000	0.000	0.000	0.000
232	S	232	ARG	1	0.849	0.906	36.839	0.091	0.091	0.000	0.000	0.000	0.000
233	S	233	VAL	0	-0.010	-0.013	41.185	-0.003	-0.003	0.000	0.000	0.000	0.000
234	S	234	ARG	1	0.935	0.997	43.138	0.055	0.055	0.000	0.000	0.000	0.000
235	S	235	VAL	0	0.009	0.010	42.908	0.002	0.002	0.000	0.000	0.000	0.000
236	S	236	ALA	0	0.024	0.019	41.593	-0.001	-0.001	0.000	0.000	0.000	0.000
237	S	237	ALA	0	-0.010	-0.014	43.470	0.000	0.000	0.000	0.000	0.000	0.000
238	S	238	LEU	0	0.013	-0.008	46.780	0.001	0.001	0.000	0.000	0.000	0.000
239	S	239	GLN	0	0.075	0.038	41.715	-0.002	-0.002	0.000	0.000	0.000	0.000
240	S	240	ASN	0	-0.049	-0.031	43.647	-0.001	-0.001	0.000	0.000	0.000	0.000
241	S	241	LEU	0	-0.010	-0.008	47.250	0.002	0.002	0.000	0.000	0.000	0.000
242	S	242	VAL	0	-0.017	0.007	48.862	0.003	0.003	0.000	0.000	0.000	0.000
243	S	243	LYS	1	0.856	0.908	44.503	0.078	0.078	0.000	0.000	0.000	0.000
244	S	244	ILE	0	-0.043	-0.050	48.995	0.001	0.001	0.000	0.000	0.000	0.000
245	S	245	MET	0	-0.062	-0.002	51.337	0.001	0.001	0.000	0.000	0.000	0.000
246	S	246	SER	0	0.012	0.003	51.354	0.002	0.002	0.000	0.000	0.000	0.000
247	S	247	LEU	0	-0.026	-0.006	48.811	0.000	0.000	0.000	0.000	0.000	0.000
248	S	248	TYR	0	-0.115	-0.080	49.554	0.001	0.001	0.000	0.000	0.000	0.000
249	S	249	TYR	0	0.096	0.018	55.432	0.001	0.001	0.000	0.000	0.000	0.000
250	S	250	GLN	0	-0.005	-0.013	58.318	0.002	0.002	0.000	0.000	0.000	0.000
251	S	251	TYR	0	-0.077	-0.080	57.009	0.001	0.001	0.000	0.000	0.000	0.000
252	S	252	MET	0	-0.019	-0.008	55.330	-0.001	-0.001	0.000	0.000	0.000	0.000
253	S	253	GLU	-1	-0.853	-0.922	59.742	-0.040	-0.040	0.000	0.000	0.000	0.000
254	S	254	THR	0	-0.057	-0.036	61.261	0.001	0.001	0.000	0.000	0.000	0.000
255	S	255	TYR	0	-0.041	-0.042	58.205	-0.001	-0.001	0.000	0.000	0.000	0.000
256	S	256	MET	0	0.053	0.054	59.884	0.000	0.000	0.000	0.000	0.000	0.000
257	S	257	GLY	0	-0.007	0.018	61.386	0.000	0.000	0.000	0.000	0.000	0.000
258	S	258	PRO	0	-0.079	-0.037	62.500	0.000	0.000	0.000	0.000	0.000	0.000
259	S	259	ALA	0	-0.022	-0.016	58.285	0.000	0.000	0.000	0.000	0.000	0.000
260	S	260	LEU	0	0.032	-0.002	55.498	0.000	0.000	0.000	0.000	0.000	0.000
261	S	261	PHE	0	0.029	0.022	58.202	0.000	0.000	0.000	0.000	0.000	0.000
262	S	262	ALA	0	-0.042	-0.026	60.195	0.001	0.001	0.000	0.000	0.000	0.000
263	S	263	ILE	0	0.016	-0.001	54.125	0.000	0.000	0.000	0.000	0.000	0.000
264	S	264	THR	0	-0.008	-0.006	54.253	0.000	0.000	0.000	0.000	0.000	0.000
265	S	265	ILE	0	0.012	0.011	56.137	0.001	0.001	0.000	0.000	0.000	0.000
266	S	266	GLU	-1	-0.928	-0.961	55.544	-0.042	-0.042	0.000	0.000	0.000	0.000
267	S	267	ALA	0	0.018	0.015	52.347	0.001	0.001	0.000	0.000	0.000	0.000
268	S	268	MET	0	0.010	0.013	53.938	0.000	0.000	0.000	0.000	0.000	0.000
269	S	269	LYS	1	0.805	0.914	55.494	0.040	0.040	0.000	0.000	0.000	0.000
270	S	270	SER	0	-0.066	-0.019	51.402	0.000	0.000	0.000	0.000	0.000	0.000
271	S	271	ASP	-1	-0.902	-0.969	50.912	-0.042	-0.042	0.000	0.000	0.000	0.000
272	S	272	ILE	0	-0.038	-0.021	46.186	0.000	0.000	0.000	0.000	0.000	0.000
273	S	273	ASP	-1	-0.782	-0.890	46.701	-0.040	-0.040	0.000	0.000	0.000	0.000
274	S	274	GLU	-1	-0.896	-0.949	41.303	-0.070	-0.070	0.000	0.000	0.000	0.000
275	S	275	VAL	0	-0.038	-0.037	45.837	-0.002	-0.002	0.000	0.000	0.000	0.000
276	S	276	ALA	0	0.019	0.024	48.348	0.000	0.000	0.000	0.000	0.000	0.000
277	S	277	LEU	0	-0.002	0.007	46.036	0.000	0.000	0.000	0.000	0.000	0.000
278	S	278	GLN	0	-0.006	-0.008	45.355	-0.001	-0.001	0.000	0.000	0.000	0.000
279	S	279	GLY	0	-0.001	0.004	49.302	0.000	0.000	0.000	0.000	0.000	0.000
280	S	280	ILE	0	-0.018	-0.026	52.818	0.001	0.001	0.000	0.000	0.000	0.000
281	S	281	GLU	-1	-0.772	-0.892	48.936	-0.047	-0.047	0.000	0.000	0.000	0.000
282	S	282	PHE	0	-0.021	-0.005	52.107	0.001	0.001	0.000	0.000	0.000	0.000
283	S	283	TRP	0	0.049	-0.008	53.932	0.001	0.001	0.000	0.000	0.000	0.000
284	S	284	SER	0	0.015	0.008	54.053	0.003	0.003	0.000	0.000	0.000	0.000
285	S	285	ASN	0	-0.058	-0.043	52.737	0.000	0.000	0.000	0.000	0.000	0.000
286	S	286	VAL	0	-0.042	-0.030	54.872	0.000	0.000	0.000	0.000	0.000	0.000
287	S	287	CYS	0	-0.066	-0.030	58.137	0.001	0.001	0.000	0.000	0.000	0.000
288	S	288	ASP	-1	-0.894	-0.932	55.077	-0.040	-0.040	0.000	0.000	0.000	0.000
289	S	289	GLU	-1	-0.810	-0.896	54.956	-0.049	-0.049	0.000	0.000	0.000	0.000
290	S	290	GLU	-1	-0.822	-0.894	58.649	-0.036	-0.036	0.000	0.000	0.000	0.000
291	S	291	MET	0	-0.015	-0.035	61.212	0.001	0.001	0.000	0.000	0.000	0.000
292	S	292	ASP	-1	-0.900	-0.928	59.691	-0.038	-0.038	0.000	0.000	0.000	0.000
293	S	293	LEU	0	0.004	-0.014	61.792	0.001	0.001	0.000	0.000	0.000	0.000
294	S	294	ALA	0	-0.085	-0.052	63.997	0.001	0.001	0.000	0.000	0.000	0.000
295	S	295	ILE	0	0.001	0.012	62.936	0.002	0.002	0.000	0.000	0.000	0.000
296	S	296	GLU	-1	-0.783	-0.894	63.473	-0.039	-0.039	0.000	0.000	0.000	0.000
297	S	297	ALA	0	-0.070	-0.031	66.479	0.001	0.001	0.000	0.000	0.000	0.000
298	S	298	SER	0	0.053	0.011	69.834	0.001	0.001	0.000	0.000	0.000	0.000
299	S	299	GLU	-1	-0.924	-0.928	66.090	-0.031	-0.031	0.000	0.000	0.000	0.000
300	S	300	ALA	0	0.003	-0.015	69.467	0.000	0.000	0.000	0.000	0.000	0.000
301	S	301	ALA	0	-0.060	-0.027	71.409	0.000	0.000	0.000	0.000	0.000	0.000
302	S	302	GLU	-1	-0.996	-0.999	73.090	-0.024	-0.024	0.000	0.000	0.000	0.000
303	S	303	GLN	0	-0.121	-0.053	70.277	0.000	0.000	0.000	0.000	0.000	0.000
304	S	304	GLY	0	-0.034	-0.016	75.549	0.000	0.000	0.000	0.000	0.000	0.000
305	S	305	ARG	1	0.742	0.853	69.441	0.034	0.034	0.000	0.000	0.000	0.000
306	S	306	PRO	0	-0.039	-0.021	72.605	0.000	0.000	0.000	0.000	0.000	0.000
307	S	307	PRO	0	0.036	0.042	68.921	0.000	0.000	0.000	0.000	0.000	0.000
308	S	308	GLU	-1	-0.866	-0.918	64.984	-0.038	-0.038	0.000	0.000	0.000	0.000
309	S	309	HIS	0	-0.100	-0.057	61.952	-0.002	-0.002	0.000	0.000	0.000	0.000
310	S	310	THR	0	-0.023	-0.018	65.727	0.002	0.002	0.000	0.000	0.000	0.000
311	S	311	SER	0	0.080	0.043	65.263	-0.002	-0.002	0.000	0.000	0.000	0.000
312	S	312	LYS	1	0.820	0.910	64.622	0.042	0.042	0.000	0.000	0.000	0.000
313	S	313	PHE	0	-0.064	-0.026	66.556	0.001	0.001	0.000	0.000	0.000	0.000
314	S	314	TYR	0	0.020	0.000	61.871	0.001	0.001	0.000	0.000	0.000	0.000
315	S	315	ALA	0	0.014	0.011	63.187	0.001	0.001	0.000	0.000	0.000	0.000
316	S	316	LYS	1	0.913	0.923	64.649	0.028	0.028	0.000	0.000	0.000	0.000
317	S	317	GLY	0	-0.031	-0.004	67.883	0.001	0.001	0.000	0.000	0.000	0.000
318	S	318	ALA	0	-0.011	-0.024	63.864	0.001	0.001	0.000	0.000	0.000	0.000
319	S	319	LEU	0	0.060	0.051	65.625	0.000	0.000	0.000	0.000	0.000	0.000
320	S	320	GLN	0	-0.062	-0.036	66.847	0.001	0.001	0.000	0.000	0.000	0.000
321	S	321	TYR	0	-0.062	-0.049	65.195	0.000	0.000	0.000	0.000	0.000	0.000
322	S	322	LEU	0	0.033	0.028	60.470	0.000	0.000	0.000	0.000	0.000	0.000
323	S	323	VAL	0	0.184	0.079	63.168	0.000	0.000	0.000	0.000	0.000	0.000
324	S	324	PRO	0	-0.080	-0.011	63.673	0.000	0.000	0.000	0.000	0.000	0.000
325	S	325	ILE	0	-0.159	-0.079	58.960	0.000	0.000	0.000	0.000	0.000	0.000
326	S	326	LEU	0	0.071	0.046	58.297	0.000	0.000	0.000	0.000	0.000	0.000
327	S	327	THR	0	0.056	0.011	59.884	0.000	0.000	0.000	0.000	0.000	0.000
328	S	328	GLN	0	-0.016	0.007	61.068	0.001	0.001	0.000	0.000	0.000	0.000
329	S	329	THR	0	0.032	0.001	55.442	0.000	0.000	0.000	0.000	0.000	0.000
330	S	330	LEU	0	-0.065	0.002	56.914	0.000	0.000	0.000	0.000	0.000	0.000
331	S	331	THR	0	-0.061	-0.049	58.045	0.001	0.001	0.000	0.000	0.000	0.000
332	S	332	LYS	1	0.819	0.916	51.029	0.038	0.038	0.000	0.000	0.000	0.000
333	S	333	GLN	0	-0.033	-0.051	53.002	-0.002	-0.002	0.000	0.000	0.000	0.000
334	S	334	ASP	-1	-0.812	-0.919	47.997	-0.024	-0.024	0.000	0.000	0.000	0.000
335	S	335	GLU	-1	-0.907	-0.945	50.713	-0.014	-0.014	0.000	0.000	0.000	0.000
336	S	336	ASN	0	-0.120	-0.075	46.652	0.001	0.001	0.000	0.000	0.000	0.000
337	S	337	ASP	-1	-0.971	-0.979	49.339	-0.019	-0.019	0.000	0.000	0.000	0.000
338	S	338	ASP	-1	-0.881	-0.915	43.544	-0.026	-0.026	0.000	0.000	0.000	0.000
339	S	339	ASP	-1	-0.942	-0.994	46.952	-0.020	-0.020	0.000	0.000	0.000	0.000
340	S	340	ASP	-1	-1.013	-1.004	42.593	-0.033	-0.033	0.000	0.000	0.000	0.000
341	S	341	ASP	-1	-0.897	-0.941	43.936	-0.043	-0.043	0.000	0.000	0.000	0.000
342	S	342	TRP	0	-0.102	-0.055	44.950	0.003	0.003	0.000	0.000	0.000	0.000
343	S	343	ASN	0	0.052	0.017	46.642	-0.002	-0.002	0.000	0.000	0.000	0.000
344	S	344	PRO	0	0.002	-0.018	48.740	0.001	0.001	0.000	0.000	0.000	0.000
345	S	345	CYS	0	-0.023	-0.011	51.990	0.001	0.001	0.000	0.000	0.000	0.000
346	S	346	LYS	1	0.916	0.977	49.121	0.030	0.030	0.000	0.000	0.000	0.000
347	S	347	ALA	0	0.073	0.056	51.131	0.001	0.001	0.000	0.000	0.000	0.000
348	S	348	ALA	0	-0.031	-0.007	53.057	0.000	0.000	0.000	0.000	0.000	0.000
349	S	349	GLY	0	0.074	0.028	56.169	0.001	0.001	0.000	0.000	0.000	0.000
350	S	350	VAL	0	-0.008	-0.021	53.335	0.001	0.001	0.000	0.000	0.000	0.000
351	S	351	CYS	0	-0.043	0.005	56.166	0.001	0.001	0.000	0.000	0.000	0.000
352	S	352	LEU	0	-0.035	-0.041	57.725	0.001	0.001	0.000	0.000	0.000	0.000
353	S	353	MET	0	-0.063	-0.016	57.804	0.002	0.002	0.000	0.000	0.000	0.000
354	S	354	LEU	0	0.076	0.041	56.101	0.001	0.001	0.000	0.000	0.000	0.000
355	S	355	LEU	0	0.007	0.000	60.631	0.000	0.000	0.000	0.000	0.000	0.000
356	S	356	ALA	0	-0.073	-0.048	63.058	0.001	0.001	0.000	0.000	0.000	0.000
357	S	357	THR	0	0.031	0.020	63.187	0.001	0.001	0.000	0.000	0.000	0.000
358	S	358	CYS	0	-0.063	-0.008	63.610	0.000	0.000	0.000	0.000	0.000	0.000
359	S	359	CYS	0	-0.075	-0.051	65.703	0.000	0.000	0.000	0.000	0.000	0.000
360	S	360	GLU	-1	-0.752	-0.857	68.258	-0.024	-0.024	0.000	0.000	0.000	0.000
361	S	361	ASP	-1	-0.875	-0.927	70.357	-0.021	-0.021	0.000	0.000	0.000	0.000
362	S	362	ASP	-1	-0.906	-0.938	71.174	-0.025	-0.025	0.000	0.000	0.000	0.000
363	S	363	ILE	0	-0.033	-0.027	65.813	0.000	0.000	0.000	0.000	0.000	0.000
364	S	364	VAL	0	0.040	0.023	70.187	0.000	0.000	0.000	0.000	0.000	0.000
365	S	365	PRO	0	-0.048	-0.035	72.434	0.001	0.001	0.000	0.000	0.000	0.000
366	S	366	HIS	0	-0.046	-0.036	69.614	0.000	0.000	0.000	0.000	0.000	0.000
367	S	367	VAL	0	0.048	0.031	66.930	0.000	0.000	0.000	0.000	0.000	0.000
368	S	368	LEU	0	0.032	0.017	69.603	0.001	0.001	0.000	0.000	0.000	0.000
369	S	369	PRO	0	-0.049	-0.026	72.250	0.001	0.001	0.000	0.000	0.000	0.000
370	S	370	PHE	0	0.034	0.025	64.144	0.000	0.000	0.000	0.000	0.000	0.000
371	S	371	ILE	0	0.002	-0.002	68.405	0.001	0.001	0.000	0.000	0.000	0.000
372	S	372	LYS	1	0.857	0.910	70.295	0.016	0.016	0.000	0.000	0.000	0.000
373	S	373	GLU	-1	-1.001	-0.999	71.606	-0.018	-0.018	0.000	0.000	0.000	0.000
374	S	374	HIS	0	0.015	0.025	67.664	0.001	0.001	0.000	0.000	0.000	0.000
375	S	375	ILE	0	0.007	0.019	68.502	0.000	0.000	0.000	0.000	0.000	0.000
376	S	376	LYS	1	0.878	0.922	70.800	0.012	0.012	0.000	0.000	0.000	0.000
377	S	377	ASN	0	-0.016	0.006	66.814	0.001	0.001	0.000	0.000	0.000	0.000
378	S	378	PRO	0	0.016	-0.006	67.370	0.000	0.000	0.000	0.000	0.000	0.000
379	S	379	ASP	-1	-0.829	-0.913	61.451	-0.016	-0.016	0.000	0.000	0.000	0.000
380	S	380	TRP	0	0.039	0.004	55.913	0.000	0.000	0.000	0.000	0.000	0.000
381	S	381	ARG	1	0.804	0.943	54.091	0.020	0.020	0.000	0.000	0.000	0.000
382	S	382	TYR	0	-0.039	-0.031	60.975	0.000	0.000	0.000	0.000	0.000	0.000
383	S	383	ARG	1	0.726	0.843	63.818	0.012	0.012	0.000	0.000	0.000	0.000
384	S	384	ASP	-1	-0.804	-0.898	60.017	-0.019	-0.019	0.000	0.000	0.000	0.000
385	S	385	ALA	0	0.082	0.068	61.842	0.000	0.000	0.000	0.000	0.000	0.000
386	S	386	ALA	0	-0.052	-0.020	62.699	0.000	0.000	0.000	0.000	0.000	0.000
387	S	387	VAL	0	-0.039	-0.020	64.566	0.000	0.000	0.000	0.000	0.000	0.000
388	S	388	MET	0	0.066	0.035	57.639	-0.001	-0.001	0.000	0.000	0.000	0.000
389	S	389	ALA	0	0.028	0.015	62.866	-0.001	-0.001	0.000	0.000	0.000	0.000
390	S	390	PHE	0	-0.058	-0.041	64.605	0.000	0.000	0.000	0.000	0.000	0.000
391	S	391	GLY	0	0.020	0.016	64.369	0.000	0.000	0.000	0.000	0.000	0.000
392	S	392	CYS	0	-0.045	-0.036	61.424	0.000	0.000	0.000	0.000	0.000	0.000
393	S	393	ILE	0	-0.026	-0.012	63.479	0.000	0.000	0.000	0.000	0.000	0.000
394	S	394	LEU	0	-0.055	-0.028	66.167	0.001	0.001	0.000	0.000	0.000	0.000
395	S	395	GLU	-1	-0.833	-0.886	62.605	-0.024	-0.024	0.000	0.000	0.000	0.000
396	S	396	GLY	0	0.038	0.026	66.804	-0.001	-0.001	0.000	0.000	0.000	0.000
397	S	397	PRO	0	-0.085	-0.038	68.516	0.001	0.001	0.000	0.000	0.000	0.000
398	S	398	GLU	-1	-0.848	-0.922	71.728	-0.018	-0.018	0.000	0.000	0.000	0.000
399	S	399	PRO	0	0.085	0.018	73.628	0.001	0.001	0.000	0.000	0.000	0.000
400	S	400	SER	0	-0.100	-0.037	75.724	0.001	0.001	0.000	0.000	0.000	0.000
401	S	401	GLN	0	-0.040	-0.038	76.248	0.000	0.000	0.000	0.000	0.000	0.000
402	S	402	LEU	0	0.031	0.032	71.746	0.000	0.000	0.000	0.000	0.000	0.000
403	S	403	LYS	1	0.835	0.908	75.507	0.015	0.015	0.000	0.000	0.000	0.000
404	S	404	PRO	0	-0.047	-0.026	77.512	0.001	0.001	0.000	0.000	0.000	0.000
405	S	405	LEU	0	-0.003	0.004	74.850	0.000	0.000	0.000	0.000	0.000	0.000
406	S	406	VAL	0	0.077	0.018	72.636	0.000	0.000	0.000	0.000	0.000	0.000
407	S	407	ILE	0	0.002	0.040	75.221	0.001	0.001	0.000	0.000	0.000	0.000
408	S	408	GLN	0	-0.027	-0.017	77.626	0.000	0.000	0.000	0.000	0.000	0.000
409	S	409	ALA	0	-0.019	-0.023	73.443	0.000	0.000	0.000	0.000	0.000	0.000
410	S	410	MET	0	0.012	-0.001	72.104	0.001	0.001	0.000	0.000	0.000	0.000
411	S	411	PRO	0	0.011	0.006	74.359	0.000	0.000	0.000	0.000	0.000	0.000
412	S	412	THR	0	-0.089	-0.042	74.225	0.001	0.001	0.000	0.000	0.000	0.000
413	S	413	LEU	0	0.023	0.022	68.301	0.000	0.000	0.000	0.000	0.000	0.000
414	S	414	ILE	0	0.039	0.016	70.494	0.000	0.000	0.000	0.000	0.000	0.000
415	S	415	GLU	-1	-0.987	-0.988	71.376	-0.006	-0.006	0.000	0.000	0.000	0.000
416	S	416	LEU	0	-0.062	-0.028	67.994	0.000	0.000	0.000	0.000	0.000	0.000
417	S	417	MET	0	-0.003	-0.001	67.225	0.000	0.000	0.000	0.000	0.000	0.000
418	S	418	LYS	1	0.796	0.867	66.355	0.004	0.004	0.000	0.000	0.000	0.000
419	S	419	ASP	-1	-0.726	-0.845	66.198	-0.010	-0.010	0.000	0.000	0.000	0.000
420	S	420	PRO	0	-0.052	-0.053	65.471	0.000	0.000	0.000	0.000	0.000	0.000
421	S	421	SER	0	-0.061	-0.014	61.532	0.000	0.000	0.000	0.000	0.000	0.000
422	S	422	VAL	0	0.013	-0.020	57.871	0.000	0.000	0.000	0.000	0.000	0.000
423	S	423	VAL	0	0.061	0.039	56.925	0.000	0.000	0.000	0.000	0.000	0.000
424	S	424	VAL	0	0.002	-0.001	59.529	-0.001	-0.001	0.000	0.000	0.000	0.000
425	S	425	ARG	1	0.804	0.920	61.081	0.006	0.006	0.000	0.000	0.000	0.000
426	S	426	ASP	-1	-0.808	-0.900	57.659	-0.013	-0.013	0.000	0.000	0.000	0.000
427	S	427	THR	0	0.027	-0.002	60.083	0.000	0.000	0.000	0.000	0.000	0.000
428	S	428	ALA	0	-0.022	-0.008	61.560	0.000	0.000	0.000	0.000	0.000	0.000
429	S	429	ALA	0	-0.046	-0.039	62.458	0.000	0.000	0.000	0.000	0.000	0.000
430	S	430	TRP	0	-0.016	0.001	59.557	0.000	0.000	0.000	0.000	0.000	0.000
431	S	431	THR	0	0.014	-0.005	62.316	-0.001	-0.001	0.000	0.000	0.000	0.000
432	S	432	VAL	0	-0.004	-0.003	65.185	0.000	0.000	0.000	0.000	0.000	0.000
433	S	433	GLY	0	0.033	0.019	64.780	0.000	0.000	0.000	0.000	0.000	0.000
434	S	434	ARG	1	0.874	0.905	62.389	0.022	0.022	0.000	0.000	0.000	0.000
435	S	435	ILE	0	-0.100	-0.058	65.569	0.000	0.000	0.000	0.000	0.000	0.000
436	S	436	CYS	0	-0.124	-0.056	68.276	0.001	0.001	0.000	0.000	0.000	0.000
437	S	437	GLU	-1	-0.959	-0.981	63.335	-0.018	-0.018	0.000	0.000	0.000	0.000
438	S	438	LEU	0	0.002	0.017	65.037	0.000	0.000	0.000	0.000	0.000	0.000
439	S	439	LEU	0	-0.056	-0.036	68.999	0.000	0.000	0.000	0.000	0.000	0.000
440	S	440	PRO	0	0.083	0.058	72.452	0.001	0.001	0.000	0.000	0.000	0.000
441	S	441	GLU	-1	-0.755	-0.895	73.915	-0.013	-0.013	0.000	0.000	0.000	0.000
442	S	442	ALA	0	-0.061	-0.022	76.184	0.001	0.001	0.000	0.000	0.000	0.000
443	S	443	ALA	0	0.016	0.029	73.651	0.000	0.000	0.000	0.000	0.000	0.000
444	S	444	ILE	0	-0.035	-0.018	75.623	0.001	0.001	0.000	0.000	0.000	0.000
445	S	445	ASN	0	0.004	-0.003	77.996	0.000	0.000	0.000	0.000	0.000	0.000
446	S	446	ASP	-1	-0.883	-0.947	80.791	-0.007	-0.007	0.000	0.000	0.000	0.000
447	S	447	VAL	0	-0.083	-0.051	82.934	0.000	0.000	0.000	0.000	0.000	0.000
448	S	448	TYR	0	-0.048	-0.069	76.837	0.000	0.000	0.000	0.000	0.000	0.000
449	S	449	LEU	0	0.047	0.051	77.313	0.000	0.000	0.000	0.000	0.000	0.000
450	S	450	ALA	0	-0.030	-0.021	77.688	0.000	0.000	0.000	0.000	0.000	0.000
451	S	451	PRO	0	-0.044	-0.017	78.110	0.000	0.000	0.000	0.000	0.000	0.000
452	S	452	LEU	0	0.093	0.061	71.980	0.000	0.000	0.000	0.000	0.000	0.000
453	S	453	LEU	0	0.136	0.060	73.260	0.000	0.000	0.000	0.000	0.000	0.000
454	S	454	GLN	0	-0.068	-0.035	72.886	0.000	0.000	0.000	0.000	0.000	0.000
455	S	455	CYS	0	-0.110	-0.046	71.779	0.000	0.000	0.000	0.000	0.000	0.000
456	S	456	LEU	0	0.039	0.023	68.710	0.000	0.000	0.000	0.000	0.000	0.000
457	S	457	ILE	0	-0.004	-0.010	68.011	0.000	0.000	0.000	0.000	0.000	0.000
458	S	458	GLU	-1	-0.915	-0.932	68.171	-0.002	-0.002	0.000	0.000	0.000	0.000
459	S	459	GLY	0	0.043	0.027	65.783	0.000	0.000	0.000	0.000	0.000	0.000
460	S	460	LEU	0	-0.046	-0.030	63.968	0.000	0.000	0.000	0.000	0.000	0.000
461	S	461	SER	0	-0.089	-0.033	63.055	0.000	0.000	0.000	0.000	0.000	0.000
462	S	462	ALA	0	-0.020	-0.006	62.246	0.001	0.001	0.000	0.000	0.000	0.000
463	S	463	GLU	-1	-0.842	-0.914	57.129	-0.005	-0.005	0.000	0.000	0.000	0.000
464	S	464	PRO	0	0.014	-0.009	54.119	0.000	0.000	0.000	0.000	0.000	0.000
465	S	465	ARG	1	0.954	0.984	52.332	0.013	0.013	0.000	0.000	0.000	0.000
466	S	466	VAL	0	0.067	0.049	56.739	0.000	0.000	0.000	0.000	0.000	0.000
467	S	467	ALA	0	0.102	0.063	60.161	0.000	0.000	0.000	0.000	0.000	0.000
468	S	468	SER	0	-0.126	-0.088	56.941	0.000	0.000	0.000	0.000	0.000	0.000
469	S	469	ASN	0	-0.024	-0.036	58.191	-0.002	-0.002	0.000	0.000	0.000	0.000
470	S	470	VAL	0	0.008	0.005	61.310	0.000	0.000	0.000	0.000	0.000	0.000
471	S	471	CYS	0	-0.101	-0.020	60.459	0.000	0.000	0.000	0.000	0.000	0.000
472	S	472	TRP	0	0.073	0.034	56.636	0.000	0.000	0.000	0.000	0.000	0.000
473	S	473	ALA	0	0.023	0.016	63.215	-0.001	-0.001	0.000	0.000	0.000	0.000
474	S	474	PHE	0	-0.049	-0.042	66.810	0.000	0.000	0.000	0.000	0.000	0.000
475	S	475	SER	0	-0.077	-0.028	65.216	0.000	0.000	0.000	0.000	0.000	0.000
476	S	476	SER	0	0.081	0.042	66.746	0.000	0.000	0.000	0.000	0.000	0.000
477	S	477	LEU	0	-0.012	-0.021	68.296	0.000	0.000	0.000	0.000	0.000	0.000
478	S	478	ALA	0	-0.041	-0.011	70.420	0.000	0.000	0.000	0.000	0.000	0.000
479	S	479	GLU	-1	-0.877	-0.944	67.704	-0.010	-0.010	0.000	0.000	0.000	0.000
480	S	480	ALA	0	0.013	0.007	71.172	0.000	0.000	0.000	0.000	0.000	0.000
481	S	481	ALA	0	-0.094	-0.052	73.712	0.000	0.000	0.000	0.000	0.000	0.000
482	S	482	TYR	0	-0.116	-0.057	71.067	0.001	0.001	0.000	0.000	0.000	0.000
483	S	483	GLU	-1	-0.908	-0.940	72.593	-0.014	-0.014	0.000	0.000	0.000	0.000
484	S	484	ALA	0	-0.075	-0.019	75.694	0.000	0.000	0.000	0.000	0.000	0.000
485	S	485	ALA	0	-0.080	-0.043	77.623	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(S:1:MET)