FMO DATABASE

FMODB ID: K9RL3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8491345.770544
FMO2-HF: Nuclear repulsion	8298919.124726
FMO2-HF: Total energy	-192426.645818
FMO2-MP2: Total energy	-192977.415458

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.
-1.284	-3.588	12.338	-3.236	-6.797	-0.017

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 : -0.051 / q_NPA : -0.039

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	-0.019	-0.012	3.826	-0.852	0.721	-0.009	-0.625	-0.938	-0.001
4	S	4	ILE	0	0.071	0.004	5.649	0.716	0.716	0.000	0.000	0.000	0.000
5	S	5	THR	0	0.029	0.019	5.293	0.077	0.077	0.000	0.000	0.000	0.000
6	S	6	ILE	0	0.002	0.008	2.306	-0.726	-0.082	1.391	-0.460	-1.575	-0.004
7	S	7	LEU	0	0.111	0.007	5.804	0.291	0.291	0.000	0.000	0.000	0.000
8	S	8	GLU	-1	-0.905	-0.935	9.053	-0.443	-0.443	0.000	0.000	0.000	0.000
9	S	9	LYS	1	0.943	0.953	3.895	1.019	1.146	-0.001	-0.016	-0.110	0.000
10	S	10	THR	0	-0.181	-0.061	8.472	0.078	0.078	0.000	0.000	0.000	0.000
11	S	11	VAL	0	0.047	0.003	10.335	0.076	0.076	0.000	0.000	0.000	0.000
12	S	12	SER	0	-0.019	-0.001	11.318	0.073	0.073	0.000	0.000	0.000	0.000
13	S	13	PRO	0	0.006	-0.002	13.340	0.019	0.019	0.000	0.000	0.000	0.000
14	S	14	ASP	-1	-0.835	-0.926	13.767	-0.051	-0.051	0.000	0.000	0.000	0.000
15	S	15	ARG	1	0.959	0.969	13.916	0.121	0.121	0.000	0.000	0.000	0.000
16	S	16	LEU	0	-0.025	0.003	12.369	0.000	0.000	0.000	0.000	0.000	0.000
17	S	17	GLU	-1	-0.945	-0.977	8.462	-0.350	-0.350	0.000	0.000	0.000	0.000
18	S	18	LEU	0	0.027	0.047	8.798	-0.128	-0.128	0.000	0.000	0.000	0.000
19	S	19	GLU	-1	-0.942	-0.985	10.463	-0.397	-0.397	0.000	0.000	0.000	0.000
20	S	20	ALA	0	-0.060	-0.010	7.808	-0.003	-0.003	0.000	0.000	0.000	0.000
21	S	21	ALA	0	-0.025	-0.038	5.695	-0.109	-0.109	0.000	0.000	0.000	0.000
22	S	22	GLN	0	0.062	0.044	7.297	-0.251	-0.251	0.000	0.000	0.000	0.000
23	S	23	LYS	1	0.979	0.984	10.252	0.295	0.295	0.000	0.000	0.000	0.000
24	S	24	PHE	0	0.027	0.008	1.783	1.186	-3.462	10.957	-2.135	-4.174	-0.012
25	S	25	LEU	0	-0.050	-0.049	4.864	-0.258	-0.258	0.000	0.000	0.000	0.000
26	S	26	GLU	-1	-0.974	-0.968	8.326	-0.456	-0.456	0.000	0.000	0.000	0.000
27	S	27	ARG	1	0.935	0.974	6.364	0.950	0.950	0.000	0.000	0.000	0.000
28	S	28	ALA	0	-0.003	-0.017	9.096	0.064	0.064	0.000	0.000	0.000	0.000
29	S	29	ALA	0	0.023	0.022	10.900	0.023	0.023	0.000	0.000	0.000	0.000
30	S	30	VAL	0	0.002	-0.034	14.149	0.042	0.042	0.000	0.000	0.000	0.000
31	S	31	GLU	-1	-1.010	-0.989	11.394	-0.826	-0.826	0.000	0.000	0.000	0.000
32	S	32	ASN	0	-0.038	-0.003	10.868	0.001	0.001	0.000	0.000	0.000	0.000
33	S	33	LEU	0	0.015	0.009	13.535	-0.004	-0.004	0.000	0.000	0.000	0.000
34	S	34	PRO	0	-0.023	-0.008	15.757	-0.032	-0.032	0.000	0.000	0.000	0.000
35	S	35	THR	0	0.003	-0.016	11.671	0.008	0.008	0.000	0.000	0.000	0.000
36	S	36	PHE	0	0.008	0.030	7.698	-0.113	-0.113	0.000	0.000	0.000	0.000
37	S	37	LEU	0	0.069	0.024	12.202	-0.009	-0.009	0.000	0.000	0.000	0.000
38	S	38	VAL	0	0.007	0.019	15.116	0.003	0.003	0.000	0.000	0.000	0.000
39	S	39	GLU	-1	-0.934	-0.972	10.248	-1.295	-1.295	0.000	0.000	0.000	0.000
40	S	40	LEU	0	-0.026	-0.040	10.600	0.010	0.010	0.000	0.000	0.000	0.000
41	S	41	SER	0	0.014	-0.009	13.700	0.104	0.104	0.000	0.000	0.000	0.000
42	S	42	ARG	1	0.920	0.979	14.603	0.767	0.767	0.000	0.000	0.000	0.000
43	S	43	VAL	0	-0.063	-0.001	11.542	0.061	0.061	0.000	0.000	0.000	0.000
44	S	44	LEU	0	-0.035	-0.006	14.926	0.037	0.037	0.000	0.000	0.000	0.000
45	S	45	ALA	0	-0.023	-0.018	17.364	0.066	0.066	0.000	0.000	0.000	0.000
46	S	46	ASN	0	-0.011	-0.019	15.329	0.041	0.041	0.000	0.000	0.000	0.000
47	S	47	PRO	0	0.053	0.014	18.294	-0.025	-0.025	0.000	0.000	0.000	0.000
48	S	48	GLY	0	-0.065	-0.007	18.752	0.016	0.016	0.000	0.000	0.000	0.000
49	S	49	ASN	0	-0.040	-0.019	13.192	0.065	0.065	0.000	0.000	0.000	0.000
50	S	50	SER	0	0.045	0.015	14.443	0.057	0.057	0.000	0.000	0.000	0.000
51	S	51	GLN	0	0.025	0.001	16.251	-0.041	-0.041	0.000	0.000	0.000	0.000
52	S	52	VAL	0	0.027	0.038	13.191	-0.020	-0.020	0.000	0.000	0.000	0.000
53	S	53	ALA	0	0.020	0.028	12.234	-0.040	-0.040	0.000	0.000	0.000	0.000
54	S	54	ARG	1	0.889	0.957	13.278	0.381	0.381	0.000	0.000	0.000	0.000
55	S	55	VAL	0	0.055	0.011	16.516	-0.007	-0.007	0.000	0.000	0.000	0.000
56	S	56	ALA	0	-0.007	-0.026	13.499	0.023	0.023	0.000	0.000	0.000	0.000
57	S	57	ALA	0	0.008	-0.001	14.057	-0.044	-0.044	0.000	0.000	0.000	0.000
58	S	58	GLY	0	0.036	0.016	15.021	-0.003	-0.003	0.000	0.000	0.000	0.000
59	S	59	LEU	0	-0.029	0.004	16.716	0.034	0.034	0.000	0.000	0.000	0.000
60	S	60	GLN	0	0.044	0.015	11.799	0.108	0.108	0.000	0.000	0.000	0.000
61	S	61	ILE	0	-0.038	-0.018	15.999	0.032	0.032	0.000	0.000	0.000	0.000
62	S	62	LYS	1	0.897	0.966	17.916	0.372	0.372	0.000	0.000	0.000	0.000
63	S	63	ASN	0	-0.054	-0.045	18.067	0.046	0.046	0.000	0.000	0.000	0.000
64	S	64	SER	0	-0.028	-0.016	17.040	0.047	0.047	0.000	0.000	0.000	0.000
65	S	65	LEU	0	-0.053	-0.036	19.452	-0.015	-0.015	0.000	0.000	0.000	0.000
66	S	66	THR	0	0.003	0.017	22.702	0.036	0.036	0.000	0.000	0.000	0.000
67	S	67	SER	0	0.001	-0.011	24.237	-0.019	-0.019	0.000	0.000	0.000	0.000
68	S	68	LYS	1	0.938	0.975	26.703	0.210	0.210	0.000	0.000	0.000	0.000
69	S	69	ASP	-1	-0.826	-0.915	29.118	-0.151	-0.151	0.000	0.000	0.000	0.000
70	S	70	PRO	0	-0.007	-0.021	31.088	-0.010	-0.010	0.000	0.000	0.000	0.000
71	S	71	ASP	-1	-0.897	-0.931	31.826	-0.163	-0.163	0.000	0.000	0.000	0.000
72	S	72	ILE	0	-0.017	-0.012	26.021	-0.011	-0.011	0.000	0.000	0.000	0.000
73	S	73	LYS	1	0.906	0.970	28.301	0.191	0.191	0.000	0.000	0.000	0.000
74	S	74	ALA	0	0.048	0.019	28.979	-0.011	-0.011	0.000	0.000	0.000	0.000
75	S	75	GLN	0	0.016	-0.008	27.022	-0.009	-0.009	0.000	0.000	0.000	0.000
76	S	76	TYR	0	-0.046	-0.069	20.051	-0.035	-0.035	0.000	0.000	0.000	0.000
77	S	77	GLN	0	0.110	0.080	24.917	-0.036	-0.036	0.000	0.000	0.000	0.000
78	S	78	GLN	0	-0.066	-0.049	26.972	-0.013	-0.013	0.000	0.000	0.000	0.000
79	S	79	ARG	1	0.851	0.977	18.392	0.423	0.423	0.000	0.000	0.000	0.000
80	S	80	TRP	0	0.030	0.001	19.814	-0.022	-0.022	0.000	0.000	0.000	0.000
81	S	81	LEU	0	0.040	0.038	24.021	0.004	0.004	0.000	0.000	0.000	0.000
82	S	82	ALA	0	-0.067	-0.024	26.579	0.005	0.005	0.000	0.000	0.000	0.000
83	S	83	ILE	0	-0.063	-0.003	21.366	-0.011	-0.011	0.000	0.000	0.000	0.000
84	S	84	ASP	-1	-0.797	-0.908	21.555	-0.379	-0.379	0.000	0.000	0.000	0.000
85	S	85	ALA	0	-0.083	-0.059	24.150	-0.017	-0.017	0.000	0.000	0.000	0.000
86	S	86	ASN	0	-0.088	-0.056	22.781	0.036	0.036	0.000	0.000	0.000	0.000
87	S	87	ALA	0	0.094	0.048	19.533	0.005	0.005	0.000	0.000	0.000	0.000
88	S	88	ARG	1	0.970	1.016	21.470	0.276	0.276	0.000	0.000	0.000	0.000
89	S	89	ARG	1	0.937	0.958	23.590	0.235	0.235	0.000	0.000	0.000	0.000
90	S	90	GLU	-1	-0.872	-0.948	19.408	-0.485	-0.485	0.000	0.000	0.000	0.000
91	S	91	VAL	0	0.046	0.009	19.037	0.002	0.002	0.000	0.000	0.000	0.000
92	S	92	LYS	1	0.780	0.873	21.496	0.287	0.287	0.000	0.000	0.000	0.000
93	S	93	ASN	0	-0.041	-0.023	24.086	0.036	0.036	0.000	0.000	0.000	0.000
94	S	94	TYR	0	-0.052	-0.011	20.023	0.006	0.006	0.000	0.000	0.000	0.000
95	S	95	VAL	0	0.059	0.017	21.357	-0.014	-0.014	0.000	0.000	0.000	0.000
96	S	96	LEU	0	-0.026	-0.008	23.585	0.016	0.016	0.000	0.000	0.000	0.000
97	S	97	GLN	0	-0.006	-0.005	25.522	0.014	0.014	0.000	0.000	0.000	0.000
98	S	98	THR	0	-0.042	0.003	21.062	0.002	0.002	0.000	0.000	0.000	0.000
99	S	99	LEU	0	0.005	0.014	24.162	0.004	0.004	0.000	0.000	0.000	0.000
100	S	100	GLY	0	0.000	0.000	27.187	0.010	0.010	0.000	0.000	0.000	0.000
101	S	101	THR	0	-0.061	-0.027	24.620	0.003	0.003	0.000	0.000	0.000	0.000
102	S	102	GLU	-1	-0.948	-0.973	21.932	-0.388	-0.388	0.000	0.000	0.000	0.000
103	S	103	THR	0	-0.019	-0.021	24.041	0.009	0.009	0.000	0.000	0.000	0.000
104	S	104	TYR	0	0.002	0.001	22.923	0.023	0.023	0.000	0.000	0.000	0.000
105	S	105	ARG	1	1.019	1.003	25.066	0.181	0.181	0.000	0.000	0.000	0.000
106	S	106	PRO	0	-0.015	0.024	25.345	-0.001	-0.001	0.000	0.000	0.000	0.000
107	S	107	SER	0	-0.027	-0.042	24.353	-0.009	-0.009	0.000	0.000	0.000	0.000
108	S	108	SER	0	0.065	0.040	19.700	0.007	0.007	0.000	0.000	0.000	0.000
109	S	109	ALA	0	-0.009	-0.013	22.588	-0.003	-0.003	0.000	0.000	0.000	0.000
110	S	110	SER	0	0.020	0.020	23.721	-0.006	-0.006	0.000	0.000	0.000	0.000
111	S	111	GLN	0	0.084	0.025	23.185	0.001	0.001	0.000	0.000	0.000	0.000
112	S	112	CYS	0	-0.040	0.010	21.540	0.003	0.003	0.000	0.000	0.000	0.000
113	S	113	VAL	0	-0.032	-0.008	23.580	0.010	0.010	0.000	0.000	0.000	0.000
114	S	114	ALA	0	0.051	0.022	26.493	0.011	0.011	0.000	0.000	0.000	0.000
115	S	115	GLY	0	-0.002	0.001	25.440	0.012	0.012	0.000	0.000	0.000	0.000
116	S	116	ILE	0	-0.038	-0.029	22.744	0.008	0.008	0.000	0.000	0.000	0.000
117	S	117	ALA	0	0.009	-0.004	26.374	0.015	0.015	0.000	0.000	0.000	0.000
118	S	118	CYS	0	-0.029	0.008	29.942	0.015	0.015	0.000	0.000	0.000	0.000
119	S	119	ALA	0	0.007	-0.005	28.642	0.011	0.011	0.000	0.000	0.000	0.000
120	S	120	GLU	-1	-0.864	-0.947	28.257	-0.262	-0.262	0.000	0.000	0.000	0.000
121	S	121	ILE	0	0.059	0.003	31.107	0.007	0.007	0.000	0.000	0.000	0.000
122	S	122	PRO	0	-0.025	0.043	33.267	0.007	0.007	0.000	0.000	0.000	0.000
123	S	123	VAL	0	-0.103	-0.034	34.949	0.005	0.005	0.000	0.000	0.000	0.000
124	S	124	ASN	0	-0.019	-0.002	35.636	0.005	0.005	0.000	0.000	0.000	0.000
125	S	125	GLN	0	-0.001	-0.023	31.519	0.010	0.010	0.000	0.000	0.000	0.000
126	S	126	TRP	0	-0.061	-0.032	27.137	-0.018	-0.018	0.000	0.000	0.000	0.000
127	S	127	PRO	0	0.000	0.010	32.806	0.002	0.002	0.000	0.000	0.000	0.000
128	S	128	GLU	-1	-0.878	-0.962	32.562	-0.197	-0.197	0.000	0.000	0.000	0.000
129	S	129	LEU	0	0.005	0.013	30.754	0.001	0.001	0.000	0.000	0.000	0.000
130	S	130	ILE	0	0.027	0.004	33.873	0.005	0.005	0.000	0.000	0.000	0.000
131	S	131	PRO	0	-0.003	0.001	36.819	0.005	0.005	0.000	0.000	0.000	0.000
132	S	132	GLN	0	-0.017	-0.017	32.127	0.005	0.005	0.000	0.000	0.000	0.000
133	S	133	LEU	0	0.031	0.010	32.564	0.001	0.001	0.000	0.000	0.000	0.000
134	S	134	VAL	0	0.019	0.030	35.221	0.005	0.005	0.000	0.000	0.000	0.000
135	S	135	ALA	0	-0.029	0.005	36.939	0.007	0.007	0.000	0.000	0.000	0.000
136	S	136	ASN	0	-0.003	-0.015	31.924	0.006	0.006	0.000	0.000	0.000	0.000
137	S	137	VAL	0	0.012	0.005	36.208	0.003	0.003	0.000	0.000	0.000	0.000
138	S	138	THR	0	-0.076	-0.063	38.977	0.007	0.007	0.000	0.000	0.000	0.000
139	S	139	ASN	0	-0.005	0.015	39.070	0.008	0.008	0.000	0.000	0.000	0.000
140	S	140	PRO	0	0.012	-0.009	40.006	-0.004	-0.004	0.000	0.000	0.000	0.000
141	S	141	ASN	0	-0.073	-0.024	39.439	0.005	0.005	0.000	0.000	0.000	0.000
142	S	142	SER	0	0.049	0.016	35.937	-0.009	-0.009	0.000	0.000	0.000	0.000
143	S	143	THR	0	-0.056	-0.025	31.931	0.008	0.008	0.000	0.000	0.000	0.000
144	S	144	GLU	-1	-0.767	-0.867	34.588	-0.142	-0.142	0.000	0.000	0.000	0.000
145	S	145	HIS	0	0.050	0.025	29.806	-0.001	-0.001	0.000	0.000	0.000	0.000
146	S	146	MET	0	0.024	0.008	31.361	-0.008	-0.008	0.000	0.000	0.000	0.000
147	S	147	LYS	1	0.863	0.971	32.324	0.129	0.129	0.000	0.000	0.000	0.000
148	S	148	GLU	-1	-0.899	-0.946	32.408	-0.183	-0.183	0.000	0.000	0.000	0.000
149	S	149	SER	0	0.016	-0.004	28.619	-0.003	-0.003	0.000	0.000	0.000	0.000
150	S	150	THR	0	-0.046	-0.044	30.427	-0.010	-0.010	0.000	0.000	0.000	0.000
151	S	151	LEU	0	0.013	-0.007	32.356	-0.004	-0.004	0.000	0.000	0.000	0.000
152	S	152	GLU	-1	-0.847	-0.932	29.226	-0.229	-0.229	0.000	0.000	0.000	0.000
153	S	153	ALA	0	-0.033	-0.017	30.044	-0.004	-0.004	0.000	0.000	0.000	0.000
154	S	154	ILE	0	-0.041	-0.005	31.222	0.002	0.002	0.000	0.000	0.000	0.000
155	S	155	GLY	0	0.048	0.018	34.501	0.006	0.006	0.000	0.000	0.000	0.000
156	S	156	TYR	0	0.001	0.003	28.696	0.003	0.003	0.000	0.000	0.000	0.000
157	S	157	ILE	0	-0.035	-0.026	31.952	0.001	0.001	0.000	0.000	0.000	0.000
158	S	158	CYS	0	-0.081	-0.041	33.682	0.005	0.005	0.000	0.000	0.000	0.000
159	S	159	GLN	0	-0.050	-0.010	31.935	0.011	0.011	0.000	0.000	0.000	0.000
160	S	160	ASP	-1	-0.947	-0.966	31.703	-0.212	-0.212	0.000	0.000	0.000	0.000
161	S	161	ILE	0	-0.067	-0.032	34.366	-0.005	-0.005	0.000	0.000	0.000	0.000
162	S	162	ASP	-1	-0.896	-0.932	36.786	-0.137	-0.137	0.000	0.000	0.000	0.000
163	S	163	PRO	0	0.019	0.010	40.237	-0.003	-0.003	0.000	0.000	0.000	0.000
164	S	164	GLU	-1	-0.923	-0.986	42.652	-0.107	-0.107	0.000	0.000	0.000	0.000
165	S	165	GLN	0	-0.020	-0.022	36.375	-0.005	-0.005	0.000	0.000	0.000	0.000
166	S	166	LEU	0	-0.010	-0.001	37.579	-0.002	-0.002	0.000	0.000	0.000	0.000
167	S	167	GLN	0	-0.021	-0.004	41.328	0.002	0.002	0.000	0.000	0.000	0.000
168	S	168	ASP	-1	-0.924	-0.949	44.206	-0.103	-0.103	0.000	0.000	0.000	0.000
169	S	169	LYS	1	0.890	0.951	39.285	0.138	0.138	0.000	0.000	0.000	0.000
170	S	170	SER	0	0.070	0.047	42.773	-0.002	-0.002	0.000	0.000	0.000	0.000
171	S	171	ASN	0	0.034	0.021	44.530	-0.003	-0.003	0.000	0.000	0.000	0.000
172	S	172	GLU	-1	-0.928	-0.931	41.959	-0.117	-0.117	0.000	0.000	0.000	0.000
173	S	173	ILE	0	0.005	0.002	39.061	-0.004	-0.004	0.000	0.000	0.000	0.000
174	S	174	LEU	0	0.006	0.011	41.477	-0.001	-0.001	0.000	0.000	0.000	0.000
175	S	175	THR	0	-0.057	-0.081	44.056	0.003	0.003	0.000	0.000	0.000	0.000
176	S	176	ALA	0	-0.037	-0.023	39.830	0.002	0.002	0.000	0.000	0.000	0.000
177	S	177	ILE	0	0.030	0.017	39.970	0.001	0.001	0.000	0.000	0.000	0.000
178	S	178	ILE	0	0.035	-0.001	41.616	0.001	0.001	0.000	0.000	0.000	0.000
179	S	179	GLN	0	-0.088	-0.045	42.703	0.008	0.008	0.000	0.000	0.000	0.000
180	S	180	GLY	0	-0.025	-0.009	40.915	0.001	0.001	0.000	0.000	0.000	0.000
181	S	181	MET	0	-0.017	0.006	41.807	0.001	0.001	0.000	0.000	0.000	0.000
182	S	182	ARG	1	0.908	0.993	44.518	0.101	0.101	0.000	0.000	0.000	0.000
183	S	183	LYS	1	1.049	1.015	46.517	0.068	0.068	0.000	0.000	0.000	0.000
184	S	184	GLU	-1	-0.946	-1.003	48.283	-0.082	-0.082	0.000	0.000	0.000	0.000
185	S	185	GLU	-1	-0.961	-0.968	41.273	-0.117	-0.117	0.000	0.000	0.000	0.000
186	S	186	PRO	0	-0.037	-0.023	41.840	0.001	0.001	0.000	0.000	0.000	0.000
187	S	187	SER	0	-0.029	-0.024	37.449	0.003	0.003	0.000	0.000	0.000	0.000
188	S	188	ASN	0	-0.009	-0.026	40.477	0.001	0.001	0.000	0.000	0.000	0.000
189	S	189	ASN	0	-0.021	-0.006	35.277	0.001	0.001	0.000	0.000	0.000	0.000
190	S	190	VAL	0	0.007	0.002	36.740	-0.007	-0.007	0.000	0.000	0.000	0.000
191	S	191	LYS	1	0.881	0.950	38.057	0.093	0.093	0.000	0.000	0.000	0.000
192	S	192	LEU	0	-0.015	-0.004	37.119	0.000	0.000	0.000	0.000	0.000	0.000
193	S	193	ALA	0	0.073	0.042	35.281	0.000	0.000	0.000	0.000	0.000	0.000
194	S	194	ALA	0	-0.033	-0.001	36.989	0.000	0.000	0.000	0.000	0.000	0.000
195	S	195	THR	0	0.038	-0.012	39.733	0.002	0.002	0.000	0.000	0.000	0.000
196	S	196	ASN	0	0.000	-0.005	37.467	0.000	0.000	0.000	0.000	0.000	0.000
197	S	197	ALA	0	0.031	0.013	37.946	0.001	0.001	0.000	0.000	0.000	0.000
198	S	198	LEU	0	-0.050	-0.024	38.911	0.001	0.001	0.000	0.000	0.000	0.000
199	S	199	LEU	0	0.035	0.032	40.858	0.002	0.002	0.000	0.000	0.000	0.000
200	S	200	ASN	0	-0.083	-0.048	37.408	-0.003	-0.003	0.000	0.000	0.000	0.000
201	S	201	SER	0	-0.044	-0.010	40.425	0.001	0.001	0.000	0.000	0.000	0.000
202	S	202	LEU	0	-0.031	-0.027	42.442	0.003	0.003	0.000	0.000	0.000	0.000
203	S	203	GLU	-1	-0.834	-0.924	43.354	-0.101	-0.101	0.000	0.000	0.000	0.000
204	S	204	PHE	0	0.028	0.026	40.628	0.002	0.002	0.000	0.000	0.000	0.000
205	S	205	THR	0	-0.016	-0.019	46.007	0.000	0.000	0.000	0.000	0.000	0.000
206	S	206	LYS	1	0.956	0.985	48.547	0.078	0.078	0.000	0.000	0.000	0.000
207	S	207	ALA	0	-0.035	-0.019	50.701	0.003	0.003	0.000	0.000	0.000	0.000
208	S	208	ASN	0	0.052	0.002	48.221	-0.001	-0.001	0.000	0.000	0.000	0.000
209	S	209	PHE	0	0.067	0.021	49.742	0.003	0.003	0.000	0.000	0.000	0.000
210	S	210	ASP	-1	-0.946	-0.975	53.904	-0.067	-0.067	0.000	0.000	0.000	0.000
211	S	211	LYS	1	0.953	1.005	55.351	0.078	0.078	0.000	0.000	0.000	0.000
212	S	212	GLU	-1	-0.918	-0.976	56.475	-0.066	-0.066	0.000	0.000	0.000	0.000
213	S	213	SER	0	-0.098	-0.045	56.851	0.000	0.000	0.000	0.000	0.000	0.000
214	S	214	GLU	-1	-0.845	-0.939	51.581	-0.083	-0.083	0.000	0.000	0.000	0.000
215	S	215	ARG	1	0.955	1.002	53.847	0.067	0.067	0.000	0.000	0.000	0.000
216	S	216	HIS	0	-0.027	-0.014	54.612	-0.002	-0.002	0.000	0.000	0.000	0.000
217	S	217	PHE	0	-0.013	-0.008	50.115	0.000	0.000	0.000	0.000	0.000	0.000
218	S	218	ILE	0	0.019	0.002	49.155	-0.001	-0.001	0.000	0.000	0.000	0.000
219	S	219	MET	0	0.016	0.010	51.255	-0.002	-0.002	0.000	0.000	0.000	0.000
220	S	220	GLN	0	-0.034	0.004	53.675	0.004	0.004	0.000	0.000	0.000	0.000
221	S	221	VAL	0	0.020	0.002	47.891	0.000	0.000	0.000	0.000	0.000	0.000
222	S	222	VAL	0	0.015	0.005	48.160	-0.002	-0.002	0.000	0.000	0.000	0.000
223	S	223	CYS	0	-0.029	-0.011	50.062	0.001	0.001	0.000	0.000	0.000	0.000
224	S	224	GLU	-1	-0.946	-0.976	51.588	-0.075	-0.075	0.000	0.000	0.000	0.000
225	S	225	ALA	0	-0.039	-0.009	46.939	0.001	0.001	0.000	0.000	0.000	0.000
226	S	226	THR	0	-0.015	-0.022	48.430	-0.002	-0.002	0.000	0.000	0.000	0.000
227	S	227	GLN	0	-0.050	-0.031	50.779	0.001	0.001	0.000	0.000	0.000	0.000
228	S	228	CYS	0	-0.097	-0.022	45.376	0.002	0.002	0.000	0.000	0.000	0.000
229	S	229	PRO	0	0.000	-0.015	46.929	0.001	0.001	0.000	0.000	0.000	0.000
230	S	230	ASP	-1	-0.780	-0.879	41.505	-0.102	-0.102	0.000	0.000	0.000	0.000
231	S	231	THR	0	0.040	0.023	43.981	-0.002	-0.002	0.000	0.000	0.000	0.000
232	S	232	ARG	1	0.855	0.895	37.530	0.110	0.110	0.000	0.000	0.000	0.000
233	S	233	VAL	0	0.006	-0.006	41.682	-0.004	-0.004	0.000	0.000	0.000	0.000
234	S	234	ARG	1	0.933	0.994	43.631	0.072	0.072	0.000	0.000	0.000	0.000
235	S	235	VAL	0	0.007	0.006	43.569	0.003	0.003	0.000	0.000	0.000	0.000
236	S	236	ALA	0	0.022	0.021	42.263	-0.001	-0.001	0.000	0.000	0.000	0.000
237	S	237	ALA	0	-0.034	-0.028	43.946	0.000	0.000	0.000	0.000	0.000	0.000
238	S	238	LEU	0	0.000	-0.016	47.185	0.002	0.002	0.000	0.000	0.000	0.000
239	S	239	GLN	0	0.063	0.035	42.041	-0.002	-0.002	0.000	0.000	0.000	0.000
240	S	240	ASN	0	0.003	0.003	44.272	-0.001	-0.001	0.000	0.000	0.000	0.000
241	S	241	LEU	0	-0.016	-0.015	47.505	0.002	0.002	0.000	0.000	0.000	0.000
242	S	242	VAL	0	-0.024	0.011	49.241	0.003	0.003	0.000	0.000	0.000	0.000
243	S	243	LYS	1	0.896	0.945	44.369	0.106	0.106	0.000	0.000	0.000	0.000
244	S	244	ILE	0	-0.036	-0.045	49.204	0.002	0.002	0.000	0.000	0.000	0.000
245	S	245	MET	0	-0.061	0.000	51.453	0.002	0.002	0.000	0.000	0.000	0.000
246	S	246	SER	0	0.015	0.025	51.502	0.001	0.001	0.000	0.000	0.000	0.000
247	S	247	LEU	0	0.022	0.010	49.112	0.000	0.000	0.000	0.000	0.000	0.000
248	S	248	TYR	0	-0.098	-0.071	49.712	0.002	0.002	0.000	0.000	0.000	0.000
249	S	249	TYR	0	0.058	-0.022	55.469	0.002	0.002	0.000	0.000	0.000	0.000
250	S	250	GLN	0	-0.031	-0.026	58.386	0.002	0.002	0.000	0.000	0.000	0.000
251	S	251	TYR	0	-0.009	-0.017	56.655	0.001	0.001	0.000	0.000	0.000	0.000
252	S	252	MET	0	-0.003	-0.010	55.164	0.000	0.000	0.000	0.000	0.000	0.000
253	S	253	GLU	-1	-0.887	-0.940	59.832	-0.050	-0.050	0.000	0.000	0.000	0.000
254	S	254	THR	0	-0.068	-0.036	61.310	0.001	0.001	0.000	0.000	0.000	0.000
255	S	255	TYR	0	-0.018	-0.001	58.279	0.000	0.000	0.000	0.000	0.000	0.000
256	S	256	MET	0	0.031	0.044	59.833	-0.001	-0.001	0.000	0.000	0.000	0.000
257	S	257	GLY	0	0.004	0.013	61.657	0.000	0.000	0.000	0.000	0.000	0.000
258	S	258	PRO	0	-0.065	-0.035	62.993	0.001	0.001	0.000	0.000	0.000	0.000
259	S	259	ALA	0	-0.030	-0.015	58.501	0.000	0.000	0.000	0.000	0.000	0.000
260	S	260	LEU	0	0.025	0.007	56.040	-0.001	-0.001	0.000	0.000	0.000	0.000
261	S	261	PHE	0	0.030	0.011	58.660	-0.001	-0.001	0.000	0.000	0.000	0.000
262	S	262	ALA	0	-0.050	-0.023	60.705	0.000	0.000	0.000	0.000	0.000	0.000
263	S	263	ILE	0	0.029	0.006	54.532	0.000	0.000	0.000	0.000	0.000	0.000
264	S	264	THR	0	-0.014	0.001	55.178	0.000	0.000	0.000	0.000	0.000	0.000
265	S	265	ILE	0	0.018	0.013	56.613	0.000	0.000	0.000	0.000	0.000	0.000
266	S	266	GLU	-1	-0.981	-0.986	55.859	-0.057	-0.057	0.000	0.000	0.000	0.000
267	S	267	ALA	0	0.014	0.019	52.810	0.001	0.001	0.000	0.000	0.000	0.000
268	S	268	MET	0	-0.006	0.020	54.353	0.000	0.000	0.000	0.000	0.000	0.000
269	S	269	LYS	1	0.882	0.944	55.855	0.050	0.050	0.000	0.000	0.000	0.000
270	S	270	SER	0	-0.047	-0.013	51.691	0.001	0.001	0.000	0.000	0.000	0.000
271	S	271	ASP	-1	-0.960	-1.000	51.429	-0.060	-0.060	0.000	0.000	0.000	0.000
272	S	272	ILE	0	-0.039	-0.021	46.556	-0.001	-0.001	0.000	0.000	0.000	0.000
273	S	273	ASP	-1	-0.845	-0.928	46.793	-0.066	-0.066	0.000	0.000	0.000	0.000
274	S	274	GLU	-1	-0.910	-0.955	41.927	-0.100	-0.100	0.000	0.000	0.000	0.000
275	S	275	VAL	0	-0.040	-0.041	46.150	-0.001	-0.001	0.000	0.000	0.000	0.000
276	S	276	ALA	0	0.013	0.019	48.756	0.001	0.001	0.000	0.000	0.000	0.000
277	S	277	LEU	0	-0.017	0.001	46.107	0.001	0.001	0.000	0.000	0.000	0.000
278	S	278	GLN	0	0.030	0.010	45.624	0.000	0.000	0.000	0.000	0.000	0.000
279	S	279	GLY	0	0.007	0.003	49.633	0.001	0.001	0.000	0.000	0.000	0.000
280	S	280	ILE	0	-0.003	-0.028	53.062	0.002	0.002	0.000	0.000	0.000	0.000
281	S	281	GLU	-1	-0.810	-0.910	49.036	-0.074	-0.074	0.000	0.000	0.000	0.000
282	S	282	PHE	0	-0.027	-0.020	52.426	0.001	0.001	0.000	0.000	0.000	0.000
283	S	283	TRP	0	0.011	-0.022	54.252	0.001	0.001	0.000	0.000	0.000	0.000
284	S	284	SER	0	0.027	0.005	54.365	0.003	0.003	0.000	0.000	0.000	0.000
285	S	285	ASN	0	-0.017	-0.026	51.233	0.001	0.001	0.000	0.000	0.000	0.000
286	S	286	VAL	0	-0.072	-0.036	55.201	0.001	0.001	0.000	0.000	0.000	0.000
287	S	287	CYS	0	-0.051	-0.010	58.464	0.002	0.002	0.000	0.000	0.000	0.000
288	S	288	ASP	-1	-0.904	-0.934	55.291	-0.063	-0.063	0.000	0.000	0.000	0.000
289	S	289	GLU	-1	-0.871	-0.948	56.149	-0.067	-0.067	0.000	0.000	0.000	0.000
290	S	290	GLU	-1	-0.811	-0.876	58.986	-0.051	-0.051	0.000	0.000	0.000	0.000
291	S	291	MET	0	-0.031	-0.047	61.238	0.002	0.002	0.000	0.000	0.000	0.000
292	S	292	ASP	-1	-0.912	-0.928	59.863	-0.058	-0.058	0.000	0.000	0.000	0.000
293	S	293	LEU	0	0.019	-0.004	61.887	0.002	0.002	0.000	0.000	0.000	0.000
294	S	294	ALA	0	-0.087	-0.048	64.303	0.002	0.002	0.000	0.000	0.000	0.000
295	S	295	ILE	0	0.004	0.006	63.564	0.002	0.002	0.000	0.000	0.000	0.000
296	S	296	GLU	-1	-0.875	-0.944	62.722	-0.054	-0.054	0.000	0.000	0.000	0.000
297	S	297	ALA	0	-0.094	-0.042	66.674	0.001	0.001	0.000	0.000	0.000	0.000
298	S	298	SER	0	0.043	0.002	70.064	0.002	0.002	0.000	0.000	0.000	0.000
299	S	299	GLU	-1	-0.934	-0.938	66.354	-0.048	-0.048	0.000	0.000	0.000	0.000
300	S	300	ALA	0	0.015	-0.028	69.474	0.001	0.001	0.000	0.000	0.000	0.000
301	S	301	ALA	0	-0.099	-0.046	71.458	0.001	0.001	0.000	0.000	0.000	0.000
302	S	302	GLU	-1	-0.996	-0.997	73.294	-0.037	-0.037	0.000	0.000	0.000	0.000
303	S	303	GLN	0	-0.086	-0.006	70.941	0.000	0.000	0.000	0.000	0.000	0.000
304	S	304	GLY	0	-0.037	-0.017	75.544	0.000	0.000	0.000	0.000	0.000	0.000
305	S	305	ARG	1	0.867	0.926	70.678	0.045	0.045	0.000	0.000	0.000	0.000
306	S	306	PRO	0	-0.060	-0.025	72.460	0.000	0.000	0.000	0.000	0.000	0.000
307	S	307	PRO	0	0.042	0.041	68.951	0.000	0.000	0.000	0.000	0.000	0.000
308	S	308	GLU	-1	-0.935	-0.969	64.410	-0.052	-0.052	0.000	0.000	0.000	0.000
309	S	309	HIS	0	-0.012	-0.002	62.068	-0.002	-0.002	0.000	0.000	0.000	0.000
310	S	310	THR	0	-0.010	-0.008	65.689	0.002	0.002	0.000	0.000	0.000	0.000
311	S	311	SER	0	0.123	0.056	65.422	-0.002	-0.002	0.000	0.000	0.000	0.000
312	S	312	LYS	1	0.853	0.912	65.135	0.054	0.054	0.000	0.000	0.000	0.000
313	S	313	PHE	0	-0.073	-0.029	66.829	0.001	0.001	0.000	0.000	0.000	0.000
314	S	314	TYR	0	0.039	0.016	62.056	0.002	0.002	0.000	0.000	0.000	0.000
315	S	315	ALA	0	0.040	0.024	63.588	0.001	0.001	0.000	0.000	0.000	0.000
316	S	316	LYS	1	0.983	0.981	64.971	0.041	0.041	0.000	0.000	0.000	0.000
317	S	317	GLY	0	-0.036	-0.009	68.195	0.001	0.001	0.000	0.000	0.000	0.000
318	S	318	ALA	0	-0.008	-0.020	64.263	0.001	0.001	0.000	0.000	0.000	0.000
319	S	319	LEU	0	0.059	0.050	65.948	0.000	0.000	0.000	0.000	0.000	0.000
320	S	320	GLN	0	-0.062	-0.035	67.156	0.001	0.001	0.000	0.000	0.000	0.000
321	S	321	TYR	0	-0.051	-0.047	65.586	0.001	0.001	0.000	0.000	0.000	0.000
322	S	322	LEU	0	0.030	0.031	61.152	-0.001	-0.001	0.000	0.000	0.000	0.000
323	S	323	VAL	0	0.182	0.075	63.469	0.000	0.000	0.000	0.000	0.000	0.000
324	S	324	PRO	0	-0.075	-0.013	63.973	0.000	0.000	0.000	0.000	0.000	0.000
325	S	325	ILE	0	-0.155	-0.073	59.260	0.000	0.000	0.000	0.000	0.000	0.000
326	S	326	LEU	0	0.079	0.079	58.933	-0.001	-0.001	0.000	0.000	0.000	0.000
327	S	327	THR	0	0.040	-0.002	60.183	-0.001	-0.001	0.000	0.000	0.000	0.000
328	S	328	GLN	0	-0.013	0.000	61.377	0.001	0.001	0.000	0.000	0.000	0.000
329	S	329	THR	0	0.010	-0.041	55.713	-0.001	-0.001	0.000	0.000	0.000	0.000
330	S	330	LEU	0	-0.080	-0.004	57.203	-0.001	-0.001	0.000	0.000	0.000	0.000
331	S	331	THR	0	-0.006	-0.019	58.354	0.002	0.002	0.000	0.000	0.000	0.000
332	S	332	LYS	1	0.892	0.967	52.677	0.058	0.058	0.000	0.000	0.000	0.000
333	S	333	GLN	0	-0.035	-0.049	53.292	-0.002	-0.002	0.000	0.000	0.000	0.000
334	S	334	ASP	-1	-0.848	-0.936	47.655	-0.054	-0.054	0.000	0.000	0.000	0.000
335	S	335	GLU	-1	-0.965	-0.977	50.885	-0.037	-0.037	0.000	0.000	0.000	0.000
336	S	336	ASN	0	-0.122	-0.079	47.118	0.002	0.002	0.000	0.000	0.000	0.000
337	S	337	ASP	-1	-1.015	-1.009	49.596	-0.048	-0.048	0.000	0.000	0.000	0.000
338	S	338	ASP	-1	-0.879	-0.905	43.679	-0.064	-0.064	0.000	0.000	0.000	0.000
339	S	339	ASP	-1	-0.988	-1.004	47.105	-0.055	-0.055	0.000	0.000	0.000	0.000
340	S	340	ASP	-1	-1.007	-1.009	42.746	-0.073	-0.073	0.000	0.000	0.000	0.000
341	S	341	ASP	-1	-0.929	-0.952	43.324	-0.080	-0.080	0.000	0.000	0.000	0.000
342	S	342	TRP	0	-0.051	-0.029	45.235	0.004	0.004	0.000	0.000	0.000	0.000
343	S	343	ASN	0	0.068	0.025	46.945	-0.002	-0.002	0.000	0.000	0.000	0.000
344	S	344	PRO	0	0.013	-0.017	49.036	0.002	0.002	0.000	0.000	0.000	0.000
345	S	345	CYS	0	-0.026	-0.006	52.287	0.002	0.002	0.000	0.000	0.000	0.000
346	S	346	LYS	1	0.981	1.004	50.786	0.057	0.057	0.000	0.000	0.000	0.000
347	S	347	ALA	0	0.065	0.052	51.586	0.001	0.001	0.000	0.000	0.000	0.000
348	S	348	ALA	0	-0.028	-0.014	53.369	0.001	0.001	0.000	0.000	0.000	0.000
349	S	349	GLY	0	0.064	0.027	56.473	0.002	0.002	0.000	0.000	0.000	0.000
350	S	350	VAL	0	0.027	-0.014	53.715	0.001	0.001	0.000	0.000	0.000	0.000
351	S	351	CYS	0	-0.033	0.007	56.498	0.001	0.001	0.000	0.000	0.000	0.000
352	S	352	LEU	0	-0.089	-0.054	58.046	0.002	0.002	0.000	0.000	0.000	0.000
353	S	353	MET	0	-0.050	-0.013	57.853	0.002	0.002	0.000	0.000	0.000	0.000
354	S	354	LEU	0	0.091	0.046	56.631	0.001	0.001	0.000	0.000	0.000	0.000
355	S	355	LEU	0	0.009	-0.012	60.960	0.001	0.001	0.000	0.000	0.000	0.000
356	S	356	ALA	0	-0.078	-0.048	63.384	0.001	0.001	0.000	0.000	0.000	0.000
357	S	357	THR	0	0.022	0.017	63.067	0.001	0.001	0.000	0.000	0.000	0.000
358	S	358	CYS	0	-0.035	0.011	64.006	0.000	0.000	0.000	0.000	0.000	0.000
359	S	359	CYS	0	-0.093	-0.059	66.036	0.001	0.001	0.000	0.000	0.000	0.000
360	S	360	GLU	-1	-0.761	-0.857	68.586	-0.039	-0.039	0.000	0.000	0.000	0.000
361	S	361	ASP	-1	-0.873	-0.942	70.687	-0.035	-0.035	0.000	0.000	0.000	0.000
362	S	362	ASP	-1	-0.984	-0.992	71.671	-0.036	-0.036	0.000	0.000	0.000	0.000
363	S	363	ILE	0	-0.046	-0.030	66.425	0.000	0.000	0.000	0.000	0.000	0.000
364	S	364	VAL	0	0.011	0.003	70.506	0.000	0.000	0.000	0.000	0.000	0.000
365	S	365	PRO	0	-0.028	-0.030	72.751	0.001	0.001	0.000	0.000	0.000	0.000
366	S	366	HIS	0	-0.034	-0.027	70.015	0.001	0.001	0.000	0.000	0.000	0.000
367	S	367	VAL	0	0.049	0.038	67.077	0.000	0.000	0.000	0.000	0.000	0.000
368	S	368	LEU	0	0.009	0.004	69.910	0.001	0.001	0.000	0.000	0.000	0.000
369	S	369	PRO	0	-0.056	-0.027	72.184	0.001	0.001	0.000	0.000	0.000	0.000
370	S	370	PHE	0	0.044	0.029	64.526	0.000	0.000	0.000	0.000	0.000	0.000
371	S	371	ILE	0	0.006	0.003	68.819	0.001	0.001	0.000	0.000	0.000	0.000
372	S	372	LYS	1	0.869	0.922	70.589	0.029	0.029	0.000	0.000	0.000	0.000
373	S	373	GLU	-1	-0.998	-1.005	71.849	-0.030	-0.030	0.000	0.000	0.000	0.000
374	S	374	HIS	0	-0.021	0.016	67.854	0.000	0.000	0.000	0.000	0.000	0.000
375	S	375	ILE	0	0.015	0.021	68.782	0.000	0.000	0.000	0.000	0.000	0.000
376	S	376	LYS	1	0.867	0.917	71.082	0.025	0.025	0.000	0.000	0.000	0.000
377	S	377	ASN	0	0.032	0.028	66.606	0.001	0.001	0.000	0.000	0.000	0.000
378	S	378	PRO	0	-0.012	-0.021	67.541	0.000	0.000	0.000	0.000	0.000	0.000
379	S	379	ASP	-1	-0.851	-0.927	61.725	-0.034	-0.034	0.000	0.000	0.000	0.000
380	S	380	TRP	0	0.041	-0.026	56.238	0.000	0.000	0.000	0.000	0.000	0.000
381	S	381	ARG	1	0.866	0.987	54.589	0.042	0.042	0.000	0.000	0.000	0.000
382	S	382	TYR	0	-0.016	-0.004	61.246	0.000	0.000	0.000	0.000	0.000	0.000
383	S	383	ARG	1	0.798	0.916	64.076	0.030	0.030	0.000	0.000	0.000	0.000
384	S	384	ASP	-1	-0.796	-0.926	59.950	-0.040	-0.040	0.000	0.000	0.000	0.000
385	S	385	ALA	0	0.089	0.064	62.095	0.000	0.000	0.000	0.000	0.000	0.000
386	S	386	ALA	0	-0.062	-0.022	62.990	0.000	0.000	0.000	0.000	0.000	0.000
387	S	387	VAL	0	-0.062	-0.022	64.674	0.000	0.000	0.000	0.000	0.000	0.000
388	S	388	MET	0	0.059	0.026	57.813	-0.001	-0.001	0.000	0.000	0.000	0.000
389	S	389	ALA	0	0.011	0.005	63.169	-0.001	-0.001	0.000	0.000	0.000	0.000
390	S	390	PHE	0	-0.055	-0.036	64.912	0.000	0.000	0.000	0.000	0.000	0.000
391	S	391	GLY	0	0.023	0.010	64.674	0.000	0.000	0.000	0.000	0.000	0.000
392	S	392	CYS	0	-0.037	-0.031	61.705	-0.001	-0.001	0.000	0.000	0.000	0.000
393	S	393	ILE	0	-0.033	-0.022	63.797	0.000	0.000	0.000	0.000	0.000	0.000
394	S	394	LEU	0	-0.072	-0.035	66.489	0.001	0.001	0.000	0.000	0.000	0.000
395	S	395	GLU	-1	-0.857	-0.905	62.842	-0.044	-0.044	0.000	0.000	0.000	0.000
396	S	396	GLY	0	0.002	0.019	67.134	-0.001	-0.001	0.000	0.000	0.000	0.000
397	S	397	PRO	0	-0.027	-0.008	68.850	0.001	0.001	0.000	0.000	0.000	0.000
398	S	398	GLU	-1	-0.867	-0.920	72.058	-0.032	-0.032	0.000	0.000	0.000	0.000
399	S	399	PRO	0	0.113	0.026	73.907	0.001	0.001	0.000	0.000	0.000	0.000
400	S	400	SER	0	-0.147	-0.062	76.053	0.001	0.001	0.000	0.000	0.000	0.000
401	S	401	GLN	0	-0.001	-0.023	76.798	0.000	0.000	0.000	0.000	0.000	0.000
402	S	402	LEU	0	0.041	0.044	71.854	0.000	0.000	0.000	0.000	0.000	0.000
403	S	403	LYS	1	0.943	0.974	75.829	0.029	0.029	0.000	0.000	0.000	0.000
404	S	404	PRO	0	-0.064	-0.029	77.833	0.001	0.001	0.000	0.000	0.000	0.000
405	S	405	LEU	0	0.011	0.009	74.988	0.001	0.001	0.000	0.000	0.000	0.000
406	S	406	VAL	0	0.083	0.028	73.014	0.001	0.001	0.000	0.000	0.000	0.000
407	S	407	ILE	0	-0.004	0.032	75.533	0.001	0.001	0.000	0.000	0.000	0.000
408	S	408	GLN	0	-0.043	-0.041	77.581	0.000	0.000	0.000	0.000	0.000	0.000
409	S	409	ALA	0	-0.016	-0.023	73.739	0.000	0.000	0.000	0.000	0.000	0.000
410	S	410	MET	0	0.003	0.001	72.703	0.000	0.000	0.000	0.000	0.000	0.000
411	S	411	PRO	0	0.012	0.005	74.657	0.000	0.000	0.000	0.000	0.000	0.000
412	S	412	THR	0	-0.093	-0.040	74.213	0.000	0.000	0.000	0.000	0.000	0.000
413	S	413	LEU	0	0.022	0.023	69.064	0.000	0.000	0.000	0.000	0.000	0.000
414	S	414	ILE	0	0.038	0.006	70.784	0.000	0.000	0.000	0.000	0.000	0.000
415	S	415	GLU	-1	-0.985	-0.993	71.660	-0.022	-0.022	0.000	0.000	0.000	0.000
416	S	416	LEU	0	-0.050	-0.019	68.252	0.000	0.000	0.000	0.000	0.000	0.000
417	S	417	MET	0	-0.021	-0.005	67.524	-0.001	-0.001	0.000	0.000	0.000	0.000
418	S	418	LYS	1	0.868	0.927	66.632	0.022	0.022	0.000	0.000	0.000	0.000
419	S	419	ASP	-1	-0.745	-0.870	66.361	-0.027	-0.027	0.000	0.000	0.000	0.000
420	S	420	PRO	0	-0.060	-0.050	65.735	0.000	0.000	0.000	0.000	0.000	0.000
421	S	421	SER	0	-0.047	-0.004	61.772	0.000	0.000	0.000	0.000	0.000	0.000
422	S	422	VAL	0	0.021	-0.020	58.033	0.000	0.000	0.000	0.000	0.000	0.000
423	S	423	VAL	0	0.058	0.036	57.127	0.000	0.000	0.000	0.000	0.000	0.000
424	S	424	VAL	0	-0.007	0.005	59.805	-0.001	-0.001	0.000	0.000	0.000	0.000
425	S	425	ARG	1	0.802	0.908	60.913	0.028	0.028	0.000	0.000	0.000	0.000
426	S	426	ASP	-1	-0.893	-0.949	57.839	-0.039	-0.039	0.000	0.000	0.000	0.000
427	S	427	THR	0	0.078	0.040	60.469	0.000	0.000	0.000	0.000	0.000	0.000
428	S	428	ALA	0	-0.035	-0.013	61.855	0.000	0.000	0.000	0.000	0.000	0.000
429	S	429	ALA	0	-0.055	-0.040	62.709	0.001	0.001	0.000	0.000	0.000	0.000
430	S	430	TRP	0	0.012	0.008	59.666	0.001	0.001	0.000	0.000	0.000	0.000
431	S	431	THR	0	-0.001	-0.010	62.622	0.000	0.000	0.000	0.000	0.000	0.000
432	S	432	VAL	0	-0.012	-0.008	65.494	0.000	0.000	0.000	0.000	0.000	0.000
433	S	433	GLY	0	0.025	0.013	65.089	0.001	0.001	0.000	0.000	0.000	0.000
434	S	434	ARG	1	0.896	0.937	62.450	0.042	0.042	0.000	0.000	0.000	0.000
435	S	435	ILE	0	-0.102	-0.057	65.887	0.000	0.000	0.000	0.000	0.000	0.000
436	S	436	CYS	0	-0.093	-0.035	68.601	0.002	0.002	0.000	0.000	0.000	0.000
437	S	437	GLU	-1	-0.978	-0.982	63.802	-0.040	-0.040	0.000	0.000	0.000	0.000
438	S	438	LEU	0	-0.024	0.004	65.531	0.000	0.000	0.000	0.000	0.000	0.000
439	S	439	LEU	0	-0.055	-0.038	69.327	0.001	0.001	0.000	0.000	0.000	0.000
440	S	440	PRO	0	0.091	0.071	72.838	0.001	0.001	0.000	0.000	0.000	0.000
441	S	441	GLU	-1	-0.853	-0.955	74.239	-0.028	-0.028	0.000	0.000	0.000	0.000
442	S	442	ALA	0	-0.072	-0.036	76.401	0.001	0.001	0.000	0.000	0.000	0.000
443	S	443	ALA	0	0.011	0.020	73.968	0.000	0.000	0.000	0.000	0.000	0.000
444	S	444	ILE	0	-0.046	-0.022	75.938	0.001	0.001	0.000	0.000	0.000	0.000
445	S	445	ASN	0	0.016	0.002	78.310	0.000	0.000	0.000	0.000	0.000	0.000
446	S	446	ASP	-1	-0.903	-0.954	81.102	-0.020	-0.020	0.000	0.000	0.000	0.000
447	S	447	VAL	0	-0.072	-0.042	83.135	0.000	0.000	0.000	0.000	0.000	0.000
448	S	448	TYR	0	-0.023	-0.062	77.829	0.001	0.001	0.000	0.000	0.000	0.000
449	S	449	LEU	0	0.048	0.049	77.493	0.000	0.000	0.000	0.000	0.000	0.000
450	S	450	ALA	0	-0.020	-0.018	77.986	0.000	0.000	0.000	0.000	0.000	0.000
451	S	451	PRO	0	-0.057	-0.011	78.460	0.000	0.000	0.000	0.000	0.000	0.000
452	S	452	LEU	0	0.075	0.053	72.433	0.000	0.000	0.000	0.000	0.000	0.000
453	S	453	LEU	0	0.134	0.052	73.567	0.000	0.000	0.000	0.000	0.000	0.000
454	S	454	GLN	0	-0.059	-0.038	73.175	0.000	0.000	0.000	0.000	0.000	0.000
455	S	455	CYS	0	-0.097	-0.026	71.941	0.000	0.000	0.000	0.000	0.000	0.000
456	S	456	LEU	0	0.041	0.017	68.709	-0.001	-0.001	0.000	0.000	0.000	0.000
457	S	457	ILE	0	-0.017	-0.021	68.298	0.000	0.000	0.000	0.000	0.000	0.000
458	S	458	GLU	-1	-0.979	-0.993	68.451	-0.020	-0.020	0.000	0.000	0.000	0.000
459	S	459	GLY	0	0.024	0.021	66.060	0.000	0.000	0.000	0.000	0.000	0.000
460	S	460	LEU	0	-0.045	-0.015	64.248	-0.001	-0.001	0.000	0.000	0.000	0.000
461	S	461	SER	0	-0.092	-0.037	63.331	0.000	0.000	0.000	0.000	0.000	0.000
462	S	462	ALA	0	-0.022	0.001	62.516	0.001	0.001	0.000	0.000	0.000	0.000
463	S	463	GLU	-1	-0.835	-0.912	57.322	-0.029	-0.029	0.000	0.000	0.000	0.000
464	S	464	PRO	0	0.023	-0.001	54.360	0.000	0.000	0.000	0.000	0.000	0.000
465	S	465	ARG	1	1.050	1.032	53.721	0.040	0.040	0.000	0.000	0.000	0.000
466	S	466	VAL	0	0.089	0.068	57.031	0.000	0.000	0.000	0.000	0.000	0.000
467	S	467	ALA	0	0.091	0.061	60.372	0.000	0.000	0.000	0.000	0.000	0.000
468	S	468	SER	0	-0.173	-0.118	57.475	0.000	0.000	0.000	0.000	0.000	0.000
469	S	469	ASN	0	0.022	-0.019	59.270	-0.001	-0.001	0.000	0.000	0.000	0.000
470	S	470	VAL	0	0.015	0.001	61.613	0.000	0.000	0.000	0.000	0.000	0.000
471	S	471	CYS	0	-0.118	-0.010	60.600	0.000	0.000	0.000	0.000	0.000	0.000
472	S	472	TRP	0	0.074	0.027	57.022	0.001	0.001	0.000	0.000	0.000	0.000
473	S	473	ALA	0	0.020	0.014	63.529	0.000	0.000	0.000	0.000	0.000	0.000
474	S	474	PHE	0	-0.040	-0.039	67.122	0.001	0.001	0.000	0.000	0.000	0.000
475	S	475	SER	0	-0.074	-0.027	64.986	0.001	0.001	0.000	0.000	0.000	0.000
476	S	476	SER	0	0.086	0.035	67.065	0.001	0.001	0.000	0.000	0.000	0.000
477	S	477	LEU	0	0.005	-0.014	68.617	0.001	0.001	0.000	0.000	0.000	0.000
478	S	478	ALA	0	-0.036	-0.007	70.750	0.001	0.001	0.000	0.000	0.000	0.000
479	S	479	GLU	-1	-0.891	-0.955	68.058	-0.030	-0.030	0.000	0.000	0.000	0.000
480	S	480	ALA	0	0.027	0.006	71.497	0.000	0.000	0.000	0.000	0.000	0.000
481	S	481	ALA	0	-0.100	-0.051	74.039	0.001	0.001	0.000	0.000	0.000	0.000
482	S	482	TYR	0	-0.118	-0.052	72.057	0.001	0.001	0.000	0.000	0.000	0.000
483	S	483	GLU	-1	-0.914	-0.940	73.012	-0.031	-0.031	0.000	0.000	0.000	0.000
484	S	484	ALA	0	-0.070	-0.018	76.025	0.000	0.000	0.000	0.000	0.000	0.000
485	S	485	ALA	0	-0.084	-0.046	77.979	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)