FMO DATABASE

FMODB ID: Z9KMN

Calculation Name: 1E2S-P-Xray549

Preferred Name: Cerebroside-sulfatase

Target Type: SINGLE PROTEIN

Ligand Name: n,4-dihydroxy-n-oxo-3-(sulfooxy)benzenaminium | 2-acetamido-2-deoxy-beta-d-glucopyranose

Ligand 3-letter code: CSN | NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1E2S

Chain ID: P

ChEMBL ID: CHEMBL2193

UniProt ID: P15289

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	479
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9118489.606689
FMO2-HF: Nuclear repulsion	8935788.921769
FMO2-HF: Total energy	-182700.684919
FMO2-MP2: Total energy	-183226.724998

3D Structure Molmil

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(P:19:ARG)

Summations of interaction energy for fragment #1(P:19: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.
-443.819	-439.747	14.312	-10.661	-7.723	-0.123

Interaction energy analysis for fragmet #1(P:19:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.738 / q_NPA : 1.855

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	P	21	PRO	0	0.024	0.030	3.650	-6.453	-4.992	0.004	-0.586	-0.879	-0.001
4	P	22	ASN	0	0.060	0.026	5.248	9.264	9.359	-0.001	-0.005	-0.089	0.000
253	P	273	GLU	-1	-0.879	-0.919	1.809	-180.103	-177.591	14.310	-10.065	-6.757	-0.122
324	P	344	ALA	0	-0.009	0.002	5.185	-12.704	-12.700	-0.001	-0.005	0.002	0.000
5	P	23	ILE	0	-0.032	-0.010	7.762	1.110	1.110	0.000	0.000	0.000	0.000
6	P	24	VAL	0	0.018	0.009	11.126	2.459	2.459	0.000	0.000	0.000	0.000
7	P	25	LEU	0	-0.013	0.003	14.542	0.121	0.121	0.000	0.000	0.000	0.000
8	P	26	ILE	0	-0.011	-0.008	17.570	1.353	1.353	0.000	0.000	0.000	0.000
9	P	27	PHE	0	0.001	-0.011	20.764	0.178	0.178	0.000	0.000	0.000	0.000
10	P	28	ALA	0	0.035	0.007	23.787	0.584	0.584	0.000	0.000	0.000	0.000
11	P	29	ASP	-1	-0.805	-0.915	27.207	-19.506	-19.506	0.000	0.000	0.000	0.000
12	P	30	ASP	-1	-0.836	-0.889	30.598	-17.236	-17.236	0.000	0.000	0.000	0.000
13	P	31	LEU	0	-0.031	-0.006	28.365	0.405	0.405	0.000	0.000	0.000	0.000
14	P	32	GLY	0	0.034	0.015	31.441	-0.361	-0.361	0.000	0.000	0.000	0.000
15	P	33	TYR	0	-0.035	-0.046	29.412	-0.046	-0.046	0.000	0.000	0.000	0.000
16	P	34	GLY	0	0.008	-0.001	32.025	-0.316	-0.316	0.000	0.000	0.000	0.000
17	P	35	ASP	-1	-0.719	-0.849	32.784	-17.328	-17.328	0.000	0.000	0.000	0.000
18	P	36	LEU	0	0.009	0.018	27.113	0.194	0.194	0.000	0.000	0.000	0.000
19	P	37	GLY	0	0.059	0.038	31.356	0.420	0.420	0.000	0.000	0.000	0.000
20	P	38	CYS	0	-0.101	-0.060	27.673	0.139	0.139	0.000	0.000	0.000	0.000
21	P	39	TYR	0	-0.064	-0.060	26.400	-0.644	-0.644	0.000	0.000	0.000	0.000
22	P	40	GLY	0	-0.017	0.003	31.691	0.452	0.452	0.000	0.000	0.000	0.000
23	P	41	HIS	0	-0.004	0.002	34.598	0.580	0.580	0.000	0.000	0.000	0.000
24	P	42	PRO	0	-0.021	-0.018	36.505	-0.142	-0.142	0.000	0.000	0.000	0.000
25	P	43	SER	0	-0.027	-0.019	38.369	0.306	0.306	0.000	0.000	0.000	0.000
26	P	44	SER	0	-0.049	-0.035	33.757	0.254	0.254	0.000	0.000	0.000	0.000
27	P	45	THR	0	-0.036	-0.016	32.928	0.104	0.104	0.000	0.000	0.000	0.000
28	P	46	THR	0	0.000	-0.003	28.896	0.114	0.114	0.000	0.000	0.000	0.000
29	P	47	PRO	0	0.040	0.032	28.309	-0.550	-0.550	0.000	0.000	0.000	0.000
30	P	48	ASN	0	-0.021	-0.030	23.774	-1.071	-1.071	0.000	0.000	0.000	0.000
31	P	49	LEU	0	0.010	-0.008	23.101	-1.182	-1.182	0.000	0.000	0.000	0.000
32	P	50	ASP	-1	-0.787	-0.884	24.526	-21.773	-21.773	0.000	0.000	0.000	0.000
33	P	51	GLN	0	-0.028	-0.020	23.268	0.133	0.133	0.000	0.000	0.000	0.000
34	P	52	LEU	0	-0.039	-0.010	17.826	-0.828	-0.828	0.000	0.000	0.000	0.000
35	P	53	ALA	0	-0.009	-0.016	20.572	-1.136	-1.136	0.000	0.000	0.000	0.000
36	P	54	ALA	0	-0.048	-0.019	22.880	-0.306	-0.306	0.000	0.000	0.000	0.000
37	P	55	GLY	0	-0.011	-0.005	20.164	0.070	0.070	0.000	0.000	0.000	0.000
38	P	56	GLY	0	-0.016	-0.005	18.139	-2.139	-2.139	0.000	0.000	0.000	0.000
39	P	57	LEU	0	0.003	0.016	16.517	1.397	1.397	0.000	0.000	0.000	0.000
40	P	58	ARG	1	0.951	0.981	19.724	22.444	22.444	0.000	0.000	0.000	0.000
41	P	59	PHE	0	0.011	0.007	17.887	0.723	0.723	0.000	0.000	0.000	0.000
42	P	60	THR	0	0.002	-0.006	23.816	0.565	0.565	0.000	0.000	0.000	0.000
43	P	61	ASP	-1	-0.787	-0.854	25.907	-19.954	-19.954	0.000	0.000	0.000	0.000
44	P	62	PHE	0	0.060	0.029	20.836	-0.396	-0.396	0.000	0.000	0.000	0.000
45	P	63	TYR	0	-0.035	-0.038	25.403	0.869	0.869	0.000	0.000	0.000	0.000
46	P	64	VAL	0	0.008	0.014	26.139	-1.096	-1.096	0.000	0.000	0.000	0.000
47	P	65	PRO	0	-0.008	-0.005	27.481	0.709	0.709	0.000	0.000	0.000	0.000
48	P	66	VAL	0	0.017	-0.012	30.419	0.754	0.754	0.000	0.000	0.000	0.000
49	P	67	SER	0	-0.035	-0.016	32.169	-0.323	-0.323	0.000	0.000	0.000	0.000
50	P	68	LEU	0	-0.001	-0.024	33.356	0.689	0.689	0.000	0.000	0.000	0.000
51	P	69	ALA	0	0.036	0.037	31.514	-0.420	-0.420	0.000	0.000	0.000	0.000
52	P	70	THR	0	0.002	0.003	30.661	-0.419	-0.419	0.000	0.000	0.000	0.000
53	P	71	PRO	0	0.034	0.007	30.657	-0.638	-0.638	0.000	0.000	0.000	0.000
54	P	72	SER	0	-0.052	-0.038	28.552	-0.987	-0.987	0.000	0.000	0.000	0.000
55	P	73	ARG	1	0.864	0.911	26.260	21.015	21.015	0.000	0.000	0.000	0.000
56	P	74	ALA	0	0.013	0.006	25.619	-0.897	-0.897	0.000	0.000	0.000	0.000
57	P	75	ALA	0	-0.009	0.012	25.718	-0.771	-0.771	0.000	0.000	0.000	0.000
58	P	76	LEU	0	-0.047	-0.021	21.034	-1.001	-1.001	0.000	0.000	0.000	0.000
59	P	77	LEU	0	-0.024	-0.014	20.774	-1.649	-1.649	0.000	0.000	0.000	0.000
60	P	78	THR	0	0.042	0.002	21.060	-0.875	-0.875	0.000	0.000	0.000	0.000
61	P	79	GLY	0	0.020	0.018	21.241	-0.546	-0.546	0.000	0.000	0.000	0.000
62	P	80	ARG	1	0.729	0.822	22.055	23.517	23.517	0.000	0.000	0.000	0.000
63	P	81	LEU	0	0.013	-0.004	25.782	0.288	0.288	0.000	0.000	0.000	0.000
64	P	82	PRO	0	0.016	0.012	29.286	0.286	0.286	0.000	0.000	0.000	0.000
65	P	83	VAL	0	0.009	0.002	31.014	0.307	0.307	0.000	0.000	0.000	0.000
66	P	84	ARG	1	0.844	0.892	28.819	21.463	21.463	0.000	0.000	0.000	0.000
67	P	85	MET	0	-0.032	0.004	26.949	0.230	0.230	0.000	0.000	0.000	0.000
68	P	86	GLY	0	-0.005	0.015	32.352	0.108	0.108	0.000	0.000	0.000	0.000
69	P	87	MET	0	-0.053	-0.008	30.924	0.587	0.587	0.000	0.000	0.000	0.000
70	P	88	TYR	0	0.011	0.005	34.079	-0.011	-0.011	0.000	0.000	0.000	0.000
71	P	89	PRO	0	0.008	0.021	37.193	0.161	0.161	0.000	0.000	0.000	0.000
72	P	90	GLY	0	0.000	-0.010	39.369	0.107	0.107	0.000	0.000	0.000	0.000
73	P	91	VAL	0	-0.026	-0.027	35.746	-0.540	-0.540	0.000	0.000	0.000	0.000
74	P	92	LEU	0	-0.003	0.014	33.932	0.434	0.434	0.000	0.000	0.000	0.000
75	P	93	VAL	0	0.056	0.039	37.532	-0.136	-0.136	0.000	0.000	0.000	0.000
76	P	94	PRO	0	0.037	0.022	38.665	-0.142	-0.142	0.000	0.000	0.000	0.000
77	P	95	SER	0	-0.012	-0.001	39.738	-0.093	-0.093	0.000	0.000	0.000	0.000
78	P	96	SER	0	-0.044	-0.024	38.188	0.247	0.247	0.000	0.000	0.000	0.000
79	P	97	ARG	1	0.887	0.930	38.869	13.681	13.681	0.000	0.000	0.000	0.000
80	P	98	GLY	0	-0.025	-0.008	37.458	-0.173	-0.173	0.000	0.000	0.000	0.000
81	P	99	GLY	0	-0.006	-0.023	33.379	0.021	0.021	0.000	0.000	0.000	0.000
82	P	100	LEU	0	-0.008	-0.003	26.086	0.292	0.292	0.000	0.000	0.000	0.000
83	P	101	PRO	0	-0.012	-0.006	30.438	-0.078	-0.078	0.000	0.000	0.000	0.000
84	P	102	LEU	0	0.004	0.005	28.083	-0.701	-0.701	0.000	0.000	0.000	0.000
85	P	103	GLU	-1	-0.921	-0.962	27.615	-20.266	-20.266	0.000	0.000	0.000	0.000
86	P	104	GLU	-1	-0.844	-0.886	26.174	-23.153	-23.153	0.000	0.000	0.000	0.000
87	P	105	VAL	0	-0.008	0.003	20.069	-0.379	-0.379	0.000	0.000	0.000	0.000
88	P	106	THR	0	-0.017	-0.038	20.649	-1.017	-1.017	0.000	0.000	0.000	0.000
89	P	107	VAL	0	0.008	-0.020	15.106	-1.225	-1.225	0.000	0.000	0.000	0.000
90	P	108	ALA	0	-0.003	0.019	15.825	-2.622	-2.622	0.000	0.000	0.000	0.000
91	P	109	GLU	-1	-0.776	-0.871	16.256	-29.588	-29.588	0.000	0.000	0.000	0.000
92	P	110	VAL	0	-0.038	-0.008	13.288	-1.413	-1.413	0.000	0.000	0.000	0.000
93	P	111	LEU	0	-0.001	-0.001	10.946	-2.780	-2.780	0.000	0.000	0.000	0.000
94	P	112	ALA	0	-0.018	-0.005	11.751	-2.527	-2.527	0.000	0.000	0.000	0.000
95	P	113	ALA	0	-0.041	-0.021	13.616	-0.741	-0.741	0.000	0.000	0.000	0.000
96	P	114	ARG	1	0.819	0.919	5.220	70.410	70.410	0.000	0.000	0.000	0.000
97	P	115	GLY	0	0.008	-0.001	9.216	-5.628	-5.628	0.000	0.000	0.000	0.000
98	P	116	TYR	0	-0.011	-0.031	7.332	-1.490	-1.490	0.000	0.000	0.000	0.000
99	P	117	LEU	0	-0.069	-0.014	10.331	3.778	3.778	0.000	0.000	0.000	0.000
100	P	118	THR	0	-0.001	-0.015	13.019	-0.768	-0.768	0.000	0.000	0.000	0.000
101	P	119	GLY	0	-0.004	-0.014	15.324	1.833	1.833	0.000	0.000	0.000	0.000
102	P	120	MET	0	-0.050	-0.003	18.212	-0.827	-0.827	0.000	0.000	0.000	0.000
103	P	121	ALA	0	0.014	0.004	21.127	0.855	0.855	0.000	0.000	0.000	0.000
104	P	122	GLY	0	-0.005	0.001	23.579	-0.331	-0.331	0.000	0.000	0.000	0.000
105	P	123	LYS	1	0.761	0.881	26.864	19.783	19.783	0.000	0.000	0.000	0.000
106	P	124	TRP	0	0.007	-0.003	24.249	-0.973	-0.973	0.000	0.000	0.000	0.000
107	P	125	HIS	0	-0.045	-0.045	28.451	-0.638	-0.638	0.000	0.000	0.000	0.000
108	P	126	LEU	0	-0.025	-0.002	26.720	0.424	0.424	0.000	0.000	0.000	0.000
109	P	127	GLY	0	0.059	0.031	30.797	0.058	0.058	0.000	0.000	0.000	0.000
110	P	128	VAL	0	-0.004	-0.005	32.187	-0.462	-0.462	0.000	0.000	0.000	0.000
111	P	129	GLY	0	0.038	0.025	34.200	-0.297	-0.297	0.000	0.000	0.000	0.000
112	P	130	PRO	0	0.023	-0.011	36.791	0.049	0.049	0.000	0.000	0.000	0.000
113	P	131	GLU	-1	-0.911	-0.957	36.331	-16.044	-16.044	0.000	0.000	0.000	0.000
114	P	132	GLY	0	0.002	0.014	33.477	-0.437	-0.437	0.000	0.000	0.000	0.000
115	P	133	ALA	0	-0.026	-0.016	31.722	-0.773	-0.773	0.000	0.000	0.000	0.000
116	P	134	PHE	0	-0.008	-0.016	30.414	-0.445	-0.445	0.000	0.000	0.000	0.000
117	P	135	LEU	0	-0.013	0.012	29.083	-0.441	-0.441	0.000	0.000	0.000	0.000
118	P	136	PRO	0	0.039	0.016	23.835	-0.304	-0.304	0.000	0.000	0.000	0.000
119	P	137	PRO	0	-0.008	-0.005	23.768	-0.762	-0.762	0.000	0.000	0.000	0.000
120	P	138	HIS	1	0.807	0.917	24.673	20.780	20.780	0.000	0.000	0.000	0.000
121	P	139	GLN	0	0.006	0.005	23.883	-0.477	-0.477	0.000	0.000	0.000	0.000
122	P	140	GLY	0	0.053	0.030	19.866	-0.776	-0.776	0.000	0.000	0.000	0.000
123	P	141	PHE	0	-0.031	-0.015	18.369	-1.896	-1.896	0.000	0.000	0.000	0.000
124	P	142	HIS	0	-0.022	-0.001	14.843	0.843	0.843	0.000	0.000	0.000	0.000
125	P	143	ARG	1	0.832	0.902	18.795	30.340	30.340	0.000	0.000	0.000	0.000
126	P	144	PHE	0	0.003	-0.007	21.188	-0.690	-0.690	0.000	0.000	0.000	0.000
127	P	145	LEU	0	0.034	0.028	23.898	0.725	0.725	0.000	0.000	0.000	0.000
128	P	146	GLY	0	0.029	0.003	26.201	-0.525	-0.525	0.000	0.000	0.000	0.000
129	P	147	ILE	0	-0.010	0.023	28.526	0.629	0.629	0.000	0.000	0.000	0.000
130	P	148	PRO	0	0.039	0.003	30.573	-0.586	-0.586	0.000	0.000	0.000	0.000
131	P	149	TYR	0	0.022	0.003	32.038	-0.107	-0.107	0.000	0.000	0.000	0.000
132	P	150	SER	0	-0.036	-0.027	33.127	-0.466	-0.466	0.000	0.000	0.000	0.000
133	P	151	HIS	0	-0.017	-0.029	34.656	0.061	0.061	0.000	0.000	0.000	0.000
134	P	152	ASP	-1	-0.771	-0.889	36.370	-16.037	-16.037	0.000	0.000	0.000	0.000
135	P	153	GLN	0	-0.015	-0.014	37.118	-0.011	-0.011	0.000	0.000	0.000	0.000
136	P	154	GLY	0	0.040	-0.005	40.223	-0.105	-0.105	0.000	0.000	0.000	0.000
137	P	155	PRO	0	-0.070	-0.003	42.464	-0.056	-0.056	0.000	0.000	0.000	0.000
138	P	156	CYS	0	-0.019	-0.012	42.355	-0.275	-0.275	0.000	0.000	0.000	0.000
139	P	157	GLN	0	0.016	-0.003	44.116	-0.269	-0.269	0.000	0.000	0.000	0.000
140	P	158	ASN	0	-0.045	-0.020	46.873	0.264	0.264	0.000	0.000	0.000	0.000
141	P	159	LEU	0	0.003	0.010	40.174	-0.046	-0.046	0.000	0.000	0.000	0.000
142	P	160	THR	0	-0.037	-0.012	41.842	0.116	0.116	0.000	0.000	0.000	0.000
143	P	161	CYS	0	-0.048	-0.012	39.719	-0.630	-0.630	0.000	0.000	0.000	0.000
144	P	162	PHE	0	0.016	0.008	38.131	-0.363	-0.363	0.000	0.000	0.000	0.000
145	P	163	PRO	0	-0.015	0.024	38.900	0.374	0.374	0.000	0.000	0.000	0.000
146	P	164	PRO	0	-0.003	-0.019	41.941	0.063	0.063	0.000	0.000	0.000	0.000
147	P	165	ALA	0	0.001	-0.024	44.282	-0.068	-0.068	0.000	0.000	0.000	0.000
148	P	166	THR	0	0.008	0.023	44.258	0.355	0.355	0.000	0.000	0.000	0.000
149	P	167	PRO	0	0.024	0.014	44.082	-0.372	-0.372	0.000	0.000	0.000	0.000
150	P	169	ASP	-1	-0.832	-0.902	43.352	-14.090	-14.090	0.000	0.000	0.000	0.000
151	P	170	GLY	0	0.022	0.012	45.010	-0.243	-0.243	0.000	0.000	0.000	0.000
152	P	171	GLY	0	-0.011	-0.004	46.334	0.194	0.194	0.000	0.000	0.000	0.000
153	P	173	ASP	-1	-0.837	-0.907	42.765	-14.297	-14.297	0.000	0.000	0.000	0.000
154	P	174	GLN	0	-0.063	-0.039	45.226	0.209	0.209	0.000	0.000	0.000	0.000
155	P	175	GLY	0	-0.024	-0.016	48.234	-0.009	-0.009	0.000	0.000	0.000	0.000
156	P	176	LEU	0	-0.027	-0.002	42.776	0.019	0.019	0.000	0.000	0.000	0.000
157	P	177	VAL	0	-0.033	-0.024	41.180	0.246	0.246	0.000	0.000	0.000	0.000
158	P	178	PRO	0	0.012	0.010	42.285	-0.215	-0.215	0.000	0.000	0.000	0.000
159	P	179	ILE	0	0.019	0.024	36.683	-0.248	-0.248	0.000	0.000	0.000	0.000
160	P	180	PRO	0	0.019	0.004	35.623	-0.023	-0.023	0.000	0.000	0.000	0.000
161	P	181	LEU	0	-0.015	-0.012	30.030	-0.461	-0.461	0.000	0.000	0.000	0.000
162	P	182	LEU	0	-0.007	-0.015	30.352	0.434	0.434	0.000	0.000	0.000	0.000
163	P	183	ALA	0	0.081	0.048	28.119	-0.745	-0.745	0.000	0.000	0.000	0.000
164	P	184	ASN	0	-0.030	-0.040	24.661	-0.262	-0.262	0.000	0.000	0.000	0.000
165	P	185	LEU	0	0.017	-0.004	27.413	0.101	0.101	0.000	0.000	0.000	0.000
166	P	186	SER	0	-0.032	0.003	30.895	0.799	0.799	0.000	0.000	0.000	0.000
167	P	187	VAL	0	-0.032	-0.025	32.559	-0.412	-0.412	0.000	0.000	0.000	0.000
168	P	188	GLU	-1	-0.967	-0.978	31.079	-19.197	-19.197	0.000	0.000	0.000	0.000
169	P	189	ALA	0	0.044	0.015	34.478	0.279	0.279	0.000	0.000	0.000	0.000
170	P	190	GLN	0	-0.068	-0.028	36.739	-0.257	-0.257	0.000	0.000	0.000	0.000
171	P	191	PRO	0	0.000	0.005	39.100	0.446	0.446	0.000	0.000	0.000	0.000
172	P	192	PRO	0	0.016	0.003	34.739	0.092	0.092	0.000	0.000	0.000	0.000
173	P	193	TRP	0	0.039	0.006	36.732	0.019	0.019	0.000	0.000	0.000	0.000
174	P	194	LEU	0	0.032	0.007	35.303	-0.467	-0.467	0.000	0.000	0.000	0.000
175	P	195	PRO	0	-0.032	-0.014	34.580	-0.537	-0.537	0.000	0.000	0.000	0.000
176	P	196	GLY	0	0.051	0.025	33.291	-0.050	-0.050	0.000	0.000	0.000	0.000
177	P	197	LEU	0	-0.057	-0.030	30.189	-0.322	-0.322	0.000	0.000	0.000	0.000
178	P	198	GLU	-1	-0.892	-0.945	27.118	-21.500	-21.500	0.000	0.000	0.000	0.000
179	P	199	ALA	0	0.069	0.032	26.846	-0.794	-0.794	0.000	0.000	0.000	0.000
180	P	200	ARG	1	0.885	0.954	26.813	18.074	18.074	0.000	0.000	0.000	0.000
181	P	201	TYR	0	-0.016	-0.024	24.479	-0.634	-0.634	0.000	0.000	0.000	0.000
182	P	202	MET	0	-0.034	0.012	22.562	-1.512	-1.512	0.000	0.000	0.000	0.000
183	P	203	ALA	0	0.007	0.013	21.898	-1.051	-1.051	0.000	0.000	0.000	0.000
184	P	204	PHE	0	0.003	0.001	20.445	-0.952	-0.952	0.000	0.000	0.000	0.000
185	P	205	ALA	0	-0.010	-0.010	18.700	-1.288	-1.288	0.000	0.000	0.000	0.000
186	P	206	HIS	0	-0.025	-0.017	17.407	-2.357	-2.357	0.000	0.000	0.000	0.000
187	P	207	ASP	-1	-0.848	-0.929	17.453	-27.275	-27.275	0.000	0.000	0.000	0.000
188	P	208	LEU	0	-0.080	-0.033	15.093	-0.786	-0.786	0.000	0.000	0.000	0.000
189	P	209	MET	0	-0.035	-0.014	13.160	-2.621	-2.621	0.000	0.000	0.000	0.000
190	P	210	ALA	0	0.048	0.023	12.938	-2.417	-2.417	0.000	0.000	0.000	0.000
191	P	211	ASP	-1	-0.813	-0.882	14.950	-29.892	-29.892	0.000	0.000	0.000	0.000
192	P	212	ALA	0	-0.053	-0.018	10.572	-0.225	-0.225	0.000	0.000	0.000	0.000
193	P	213	GLN	0	0.014	0.003	10.203	-0.067	-0.067	0.000	0.000	0.000	0.000
194	P	214	ARG	1	0.820	0.897	11.270	30.013	30.013	0.000	0.000	0.000	0.000
195	P	215	GLN	0	-0.056	-0.031	12.152	1.660	1.660	0.000	0.000	0.000	0.000
196	P	216	ASP	-1	-0.923	-0.942	8.518	-47.756	-47.756	0.000	0.000	0.000	0.000
197	P	217	ARG	1	0.788	0.897	6.979	35.786	35.786	0.000	0.000	0.000	0.000
198	P	218	PRO	0	-0.001	0.014	5.292	2.198	2.198	0.000	0.000	0.000	0.000
199	P	219	PHE	0	0.048	0.005	7.100	5.361	5.361	0.000	0.000	0.000	0.000
200	P	220	PHE	0	-0.036	-0.025	10.304	-2.775	-2.775	0.000	0.000	0.000	0.000
201	P	221	LEU	0	0.016	0.011	12.865	2.509	2.509	0.000	0.000	0.000	0.000
202	P	222	TYR	0	-0.004	-0.005	16.026	-0.144	-0.144	0.000	0.000	0.000	0.000
203	P	223	TYR	0	0.053	0.012	19.107	1.461	1.461	0.000	0.000	0.000	0.000
204	P	224	ALA	0	0.030	0.025	21.503	0.230	0.230	0.000	0.000	0.000	0.000
205	P	225	SER	0	0.007	-0.003	24.666	1.416	1.416	0.000	0.000	0.000	0.000
206	P	226	HIS	0	0.048	0.023	26.849	-0.006	-0.006	0.000	0.000	0.000	0.000
207	P	227	HIS	1	0.773	0.888	29.339	19.844	19.844	0.000	0.000	0.000	0.000
208	P	228	THR	0	0.021	0.008	29.836	-0.981	-0.981	0.000	0.000	0.000	0.000
209	P	229	HIS	1	0.837	0.930	33.294	18.148	18.148	0.000	0.000	0.000	0.000
210	P	230	TYR	0	-0.051	-0.035	35.189	0.126	0.126	0.000	0.000	0.000	0.000
211	P	231	PRO	0	0.039	0.021	37.944	-0.203	-0.203	0.000	0.000	0.000	0.000
212	P	232	GLN	0	-0.011	-0.016	36.622	-0.732	-0.732	0.000	0.000	0.000	0.000
213	P	233	PHE	0	0.017	-0.010	32.156	0.393	0.393	0.000	0.000	0.000	0.000
214	P	234	SER	0	0.007	-0.008	34.706	-0.353	-0.353	0.000	0.000	0.000	0.000
215	P	235	GLY	0	0.079	0.035	34.284	0.526	0.526	0.000	0.000	0.000	0.000
216	P	236	GLN	0	-0.030	-0.039	35.577	0.226	0.226	0.000	0.000	0.000	0.000
217	P	237	SER	0	-0.035	-0.018	33.106	0.478	0.478	0.000	0.000	0.000	0.000
218	P	238	PHE	0	0.018	-0.002	30.194	-0.072	-0.072	0.000	0.000	0.000	0.000
219	P	239	ALA	0	-0.006	0.010	35.778	0.173	0.173	0.000	0.000	0.000	0.000
220	P	240	GLU	-1	-0.933	-0.977	39.107	-13.474	-13.474	0.000	0.000	0.000	0.000
221	P	241	ARG	1	0.789	0.911	37.371	15.048	15.048	0.000	0.000	0.000	0.000
222	P	242	SER	0	0.006	-0.011	36.478	-0.173	-0.173	0.000	0.000	0.000	0.000
223	P	243	GLY	0	-0.014	-0.008	38.097	0.413	0.413	0.000	0.000	0.000	0.000
224	P	244	ARG	1	0.758	0.862	36.220	17.127	17.127	0.000	0.000	0.000	0.000
225	P	245	GLY	0	0.035	0.027	40.428	0.006	0.006	0.000	0.000	0.000	0.000
226	P	246	PRO	0	0.044	0.007	39.418	-0.372	-0.372	0.000	0.000	0.000	0.000
227	P	247	PHE	0	0.014	0.011	34.877	-0.341	-0.341	0.000	0.000	0.000	0.000
228	P	248	GLY	0	0.021	0.010	35.763	-0.576	-0.576	0.000	0.000	0.000	0.000
229	P	249	ASP	-1	-0.788	-0.871	34.856	-16.357	-16.357	0.000	0.000	0.000	0.000
230	P	250	SER	0	-0.020	-0.007	34.063	-0.754	-0.754	0.000	0.000	0.000	0.000
231	P	251	LEU	0	-0.021	-0.016	29.952	-0.638	-0.638	0.000	0.000	0.000	0.000
232	P	252	MET	0	-0.014	0.008	30.153	-0.715	-0.715	0.000	0.000	0.000	0.000
233	P	253	GLU	-1	-0.749	-0.855	29.937	-19.213	-19.213	0.000	0.000	0.000	0.000
234	P	254	LEU	0	-0.024	-0.015	25.245	-0.745	-0.745	0.000	0.000	0.000	0.000
235	P	255	ASP	-1	-0.779	-0.876	25.724	-23.262	-23.262	0.000	0.000	0.000	0.000
236	P	256	ALA	0	0.033	0.017	25.474	-0.813	-0.813	0.000	0.000	0.000	0.000
237	P	257	ALA	0	0.029	0.015	24.330	-0.678	-0.678	0.000	0.000	0.000	0.000
238	P	258	VAL	0	-0.013	-0.017	20.797	-1.302	-1.302	0.000	0.000	0.000	0.000
239	P	259	GLY	0	0.043	0.017	20.725	-1.280	-1.280	0.000	0.000	0.000	0.000
240	P	260	THR	0	-0.045	-0.015	21.628	-0.469	-0.469	0.000	0.000	0.000	0.000
241	P	261	LEU	0	-0.018	-0.020	17.770	-0.916	-0.916	0.000	0.000	0.000	0.000
242	P	262	MET	0	-0.035	-0.015	15.272	-2.046	-2.046	0.000	0.000	0.000	0.000
243	P	263	THR	0	-0.031	-0.013	17.246	-0.798	-0.798	0.000	0.000	0.000	0.000
244	P	264	ALA	0	0.037	0.023	17.344	-0.733	-0.733	0.000	0.000	0.000	0.000
245	P	265	ILE	0	-0.011	-0.015	11.706	-1.576	-1.576	0.000	0.000	0.000	0.000
246	P	266	GLY	0	-0.030	-0.013	13.207	-2.422	-2.422	0.000	0.000	0.000	0.000
247	P	267	ASP	-1	-0.910	-0.955	15.416	-28.898	-28.898	0.000	0.000	0.000	0.000
248	P	268	LEU	0	-0.076	-0.031	12.912	-0.081	-0.081	0.000	0.000	0.000	0.000
249	P	269	GLY	0	0.013	0.010	12.195	-2.380	-2.380	0.000	0.000	0.000	0.000
250	P	270	LEU	0	-0.023	-0.016	7.684	-4.205	-4.205	0.000	0.000	0.000	0.000
251	P	271	LEU	0	0.011	0.015	8.923	-4.088	-4.088	0.000	0.000	0.000	0.000
252	P	272	GLU	-1	-0.892	-0.955	9.070	-49.949	-49.949	0.000	0.000	0.000	0.000
254	P	274	THR	0	-0.022	-0.028	5.942	-2.460	-2.460	0.000	0.000	0.000	0.000
255	P	275	LEU	0	-0.048	-0.005	8.757	2.907	2.907	0.000	0.000	0.000	0.000
256	P	276	VAL	0	0.007	-0.007	10.927	1.611	1.611	0.000	0.000	0.000	0.000
257	P	277	ILE	0	-0.013	-0.012	14.447	0.432	0.432	0.000	0.000	0.000	0.000
258	P	278	PHE	0	0.021	0.010	17.359	0.858	0.858	0.000	0.000	0.000	0.000
259	P	279	THR	0	-0.013	-0.017	21.070	-0.246	-0.246	0.000	0.000	0.000	0.000
260	P	280	ALA	0	0.002	0.022	24.097	0.174	0.174	0.000	0.000	0.000	0.000
261	P	281	ASP	-1	-0.755	-0.869	27.156	-20.934	-20.934	0.000	0.000	0.000	0.000
262	P	282	ASN	0	-0.068	-0.042	28.859	0.302	0.302	0.000	0.000	0.000	0.000
263	P	283	GLY	0	0.114	0.079	31.987	0.099	0.099	0.000	0.000	0.000	0.000
264	P	284	PRO	0	-0.032	0.004	34.223	0.173	0.173	0.000	0.000	0.000	0.000
265	P	285	GLU	-1	-0.721	-0.828	36.920	-15.516	-15.516	0.000	0.000	0.000	0.000
266	P	286	THR	0	0.013	-0.004	39.612	0.148	0.148	0.000	0.000	0.000	0.000
267	P	287	MET	0	-0.053	0.007	42.312	0.275	0.275	0.000	0.000	0.000	0.000
268	P	288	ARG	1	0.864	0.908	40.938	15.278	15.278	0.000	0.000	0.000	0.000
269	P	289	MET	0	0.004	-0.001	43.754	0.177	0.177	0.000	0.000	0.000	0.000
270	P	290	SER	0	-0.019	-0.007	43.206	-0.323	-0.323	0.000	0.000	0.000	0.000
271	P	291	ARG	1	0.874	0.928	41.444	13.978	13.978	0.000	0.000	0.000	0.000
272	P	292	GLY	0	0.010	0.015	39.461	-0.316	-0.316	0.000	0.000	0.000	0.000
273	P	293	GLY	0	0.039	0.006	36.695	-0.026	-0.026	0.000	0.000	0.000	0.000
274	P	294	CYS	0	-0.073	-0.033	36.504	0.634	0.634	0.000	0.000	0.000	0.000
275	P	295	SER	0	0.034	0.013	35.964	-0.505	-0.505	0.000	0.000	0.000	0.000
276	P	296	GLY	0	0.019	-0.006	36.617	-0.348	-0.348	0.000	0.000	0.000	0.000
277	P	297	LEU	0	-0.046	-0.023	35.196	0.415	0.415	0.000	0.000	0.000	0.000
278	P	298	LEU	0	-0.012	0.010	33.155	0.265	0.265	0.000	0.000	0.000	0.000
279	P	299	ARG	1	0.820	0.888	37.844	14.397	14.397	0.000	0.000	0.000	0.000
280	P	300	CYS	0	-0.063	-0.027	39.308	-0.540	-0.540	0.000	0.000	0.000	0.000
281	P	301	GLY	0	0.070	0.032	38.095	-0.301	-0.301	0.000	0.000	0.000	0.000
282	P	302	LYS	1	0.767	0.872	36.198	17.208	17.208	0.000	0.000	0.000	0.000
283	P	303	GLY	0	0.010	0.000	37.313	0.561	0.561	0.000	0.000	0.000	0.000
284	P	304	THR	0	-0.069	-0.029	38.777	0.270	0.270	0.000	0.000	0.000	0.000
285	P	305	THR	0	0.040	0.006	36.826	-0.372	-0.372	0.000	0.000	0.000	0.000
286	P	306	TYR	0	0.000	-0.004	37.240	-0.117	-0.117	0.000	0.000	0.000	0.000
287	P	307	GLU	-1	-0.752	-0.845	33.332	-19.187	-19.187	0.000	0.000	0.000	0.000
288	P	308	GLY	0	0.014	0.003	34.340	-0.600	-0.600	0.000	0.000	0.000	0.000
289	P	309	GLY	0	-0.016	-0.002	35.855	-0.092	-0.092	0.000	0.000	0.000	0.000
290	P	310	VAL	0	0.001	0.015	32.118	-0.306	-0.306	0.000	0.000	0.000	0.000
291	P	311	ARG	1	0.785	0.889	29.594	19.144	19.144	0.000	0.000	0.000	0.000
292	P	312	GLU	-1	-0.819	-0.928	27.298	-20.184	-20.184	0.000	0.000	0.000	0.000
293	P	313	PRO	0	-0.055	-0.010	27.644	-0.461	-0.461	0.000	0.000	0.000	0.000
294	P	314	ALA	0	-0.011	-0.021	22.761	-0.537	-0.537	0.000	0.000	0.000	0.000
295	P	315	LEU	0	-0.041	-0.013	20.857	0.190	0.190	0.000	0.000	0.000	0.000
296	P	316	ALA	0	0.018	0.010	15.923	-0.937	-0.937	0.000	0.000	0.000	0.000
297	P	317	PHE	0	0.032	0.006	14.894	0.364	0.364	0.000	0.000	0.000	0.000
298	P	318	TRP	0	0.060	0.002	5.243	-1.555	-1.555	0.000	0.000	0.000	0.000
299	P	319	PRO	0	0.026	0.031	12.003	-0.889	-0.889	0.000	0.000	0.000	0.000
300	P	320	GLY	0	0.081	0.053	10.634	-4.317	-4.317	0.000	0.000	0.000	0.000
301	P	321	HIS	1	0.739	0.868	5.431	68.498	68.498	0.000	0.000	0.000	0.000
302	P	322	ILE	0	-0.009	0.005	10.661	0.444	0.444	0.000	0.000	0.000	0.000
303	P	323	ALA	0	-0.010	0.001	13.526	0.874	0.874	0.000	0.000	0.000	0.000
304	P	324	PRO	0	-0.028	-0.015	16.488	0.420	0.420	0.000	0.000	0.000	0.000
305	P	325	GLY	0	0.003	-0.002	20.074	0.642	0.642	0.000	0.000	0.000	0.000
306	P	326	VAL	0	-0.033	-0.007	22.032	0.050	0.050	0.000	0.000	0.000	0.000
307	P	327	THR	0	0.009	0.008	20.275	-0.201	-0.201	0.000	0.000	0.000	0.000
308	P	328	HIS	0	-0.041	-0.035	22.996	0.576	0.576	0.000	0.000	0.000	0.000
309	P	329	GLU	-1	-0.854	-0.912	20.877	-26.462	-26.462	0.000	0.000	0.000	0.000
310	P	330	LEU	0	-0.025	-0.005	23.133	-0.304	-0.304	0.000	0.000	0.000	0.000
311	P	331	ALA	0	0.026	0.023	20.756	-1.130	-1.130	0.000	0.000	0.000	0.000
312	P	332	SER	0	0.003	0.001	21.799	1.304	1.304	0.000	0.000	0.000	0.000
313	P	333	SER	0	0.063	0.031	21.681	-1.305	-1.305	0.000	0.000	0.000	0.000
314	P	334	LEU	0	-0.012	-0.011	21.568	-0.926	-0.926	0.000	0.000	0.000	0.000
315	P	335	ASP	-1	-0.676	-0.822	18.313	-28.777	-28.777	0.000	0.000	0.000	0.000
316	P	336	LEU	0	-0.007	0.023	16.555	-2.248	-2.248	0.000	0.000	0.000	0.000
317	P	337	LEU	0	0.027	0.030	15.615	-2.710	-2.710	0.000	0.000	0.000	0.000
318	P	338	PRO	0	-0.005	-0.014	15.039	-2.333	-2.333	0.000	0.000	0.000	0.000
319	P	339	THR	0	0.018	0.001	12.513	-2.778	-2.778	0.000	0.000	0.000	0.000
320	P	340	LEU	0	-0.015	-0.012	11.184	-4.456	-4.456	0.000	0.000	0.000	0.000
321	P	341	ALA	0	0.007	0.014	10.070	-4.725	-4.725	0.000	0.000	0.000	0.000
322	P	342	ALA	0	0.002	0.013	9.256	-4.320	-4.320	0.000	0.000	0.000	0.000
323	P	343	LEU	0	-0.024	-0.018	6.768	-6.925	-6.925	0.000	0.000	0.000	0.000
325	P	345	GLY	0	-0.042	-0.018	6.422	-5.183	-5.183	0.000	0.000	0.000	0.000
326	P	346	ALA	0	-0.039	-0.015	7.263	1.663	1.663	0.000	0.000	0.000	0.000
327	P	347	PRO	0	-0.014	-0.014	10.673	0.888	0.888	0.000	0.000	0.000	0.000
328	P	348	LEU	0	0.025	0.019	14.183	0.230	0.230	0.000	0.000	0.000	0.000
329	P	349	PRO	0	0.036	0.014	16.690	0.670	0.670	0.000	0.000	0.000	0.000
330	P	350	ASN	0	-0.029	-0.006	19.960	-0.450	-0.450	0.000	0.000	0.000	0.000
331	P	351	VAL	0	0.004	0.000	22.941	1.333	1.333	0.000	0.000	0.000	0.000
332	P	352	THR	0	-0.003	-0.004	23.633	-0.458	-0.458	0.000	0.000	0.000	0.000
333	P	353	LEU	0	0.013	0.017	19.455	0.166	0.166	0.000	0.000	0.000	0.000
334	P	354	ASP	-1	-0.775	-0.855	23.461	-21.680	-21.680	0.000	0.000	0.000	0.000
335	P	355	GLY	0	-0.007	0.001	20.942	0.555	0.555	0.000	0.000	0.000	0.000
336	P	356	PHE	0	-0.041	-0.033	18.174	0.024	0.024	0.000	0.000	0.000	0.000
337	P	357	ASP	-1	-0.770	-0.881	11.317	-46.578	-46.578	0.000	0.000	0.000	0.000
338	P	358	LEU	0	-0.019	-0.018	14.520	1.303	1.303	0.000	0.000	0.000	0.000
339	P	359	SER	0	-0.013	-0.030	8.928	-0.910	-0.910	0.000	0.000	0.000	0.000
340	P	360	PRO	0	-0.011	-0.016	10.576	-1.066	-1.066	0.000	0.000	0.000	0.000
341	P	361	LEU	0	-0.020	0.007	11.810	1.042	1.042	0.000	0.000	0.000	0.000
342	P	362	LEU	0	-0.021	-0.019	12.050	0.687	0.687	0.000	0.000	0.000	0.000
343	P	363	LEU	0	-0.025	-0.014	6.737	-1.117	-1.117	0.000	0.000	0.000	0.000
344	P	364	GLY	0	0.002	0.016	10.848	0.122	0.122	0.000	0.000	0.000	0.000
345	P	365	THR	0	-0.060	-0.031	9.561	2.014	2.014	0.000	0.000	0.000	0.000
346	P	366	GLY	0	-0.024	-0.020	12.819	1.259	1.259	0.000	0.000	0.000	0.000
347	P	367	LYS	1	0.857	0.922	15.308	25.735	25.735	0.000	0.000	0.000	0.000
348	P	368	SER	0	0.015	-0.005	16.989	-1.724	-1.724	0.000	0.000	0.000	0.000
349	P	369	PRO	0	-0.032	-0.006	17.095	1.251	1.251	0.000	0.000	0.000	0.000
350	P	370	ARG	1	0.730	0.847	20.001	26.748	26.748	0.000	0.000	0.000	0.000
351	P	371	GLN	0	0.011	-0.007	22.580	-0.073	-0.073	0.000	0.000	0.000	0.000
352	P	372	SER	0	-0.004	-0.033	25.907	0.751	0.751	0.000	0.000	0.000	0.000
353	P	373	LEU	0	-0.045	-0.007	25.940	-0.958	-0.958	0.000	0.000	0.000	0.000
354	P	374	PHE	0	0.026	0.006	29.015	0.676	0.676	0.000	0.000	0.000	0.000
355	P	375	PHE	0	0.002	0.007	30.601	-0.390	-0.390	0.000	0.000	0.000	0.000
356	P	376	TYR	0	0.054	0.019	33.329	0.740	0.740	0.000	0.000	0.000	0.000
357	P	377	PRO	0	0.015	0.018	36.260	-0.264	-0.264	0.000	0.000	0.000	0.000
358	P	378	SER	0	-0.002	-0.016	37.994	-0.315	-0.315	0.000	0.000	0.000	0.000
359	P	379	TYR	0	-0.026	-0.027	39.205	-0.127	-0.127	0.000	0.000	0.000	0.000
360	P	380	PRO	0	-0.011	0.016	37.600	0.314	0.314	0.000	0.000	0.000	0.000
361	P	381	ASP	-1	-0.770	-0.890	40.612	-13.985	-13.985	0.000	0.000	0.000	0.000
362	P	382	GLU	-1	-0.824	-0.920	40.260	-15.739	-15.739	0.000	0.000	0.000	0.000
363	P	383	VAL	0	-0.068	-0.016	42.376	0.129	0.129	0.000	0.000	0.000	0.000
364	P	384	ARG	1	0.816	0.902	43.623	13.721	13.721	0.000	0.000	0.000	0.000
365	P	385	GLY	0	0.031	0.034	39.584	-0.114	-0.114	0.000	0.000	0.000	0.000
366	P	386	VAL	0	-0.077	-0.043	34.590	-0.068	-0.068	0.000	0.000	0.000	0.000
367	P	387	PHE	0	0.030	0.008	37.728	0.445	0.445	0.000	0.000	0.000	0.000
368	P	388	ALA	0	0.024	0.010	36.797	0.366	0.366	0.000	0.000	0.000	0.000
369	P	389	VAL	0	-0.003	0.004	33.054	-0.466	-0.466	0.000	0.000	0.000	0.000
370	P	390	ARG	1	0.802	0.875	29.718	20.643	20.643	0.000	0.000	0.000	0.000
371	P	391	THR	0	0.031	0.018	30.228	-0.729	-0.729	0.000	0.000	0.000	0.000
372	P	392	GLY	0	0.010	0.021	28.969	0.548	0.548	0.000	0.000	0.000	0.000
373	P	393	LYS	1	0.800	0.895	30.005	16.372	16.372	0.000	0.000	0.000	0.000
374	P	394	TYR	0	-0.061	-0.044	32.620	0.455	0.455	0.000	0.000	0.000	0.000
375	P	395	LYS	1	0.778	0.869	34.183	16.904	16.904	0.000	0.000	0.000	0.000
376	P	396	ALA	0	0.008	0.009	36.181	0.490	0.490	0.000	0.000	0.000	0.000
377	P	397	HIS	0	-0.032	-0.035	38.296	-0.281	-0.281	0.000	0.000	0.000	0.000
378	P	398	PHE	0	0.022	-0.006	38.459	0.340	0.340	0.000	0.000	0.000	0.000
379	P	399	PHE	0	-0.025	-0.015	42.264	0.489	0.489	0.000	0.000	0.000	0.000
380	P	400	THR	0	-0.019	0.003	42.419	-0.385	-0.385	0.000	0.000	0.000	0.000
381	P	401	GLN	0	-0.006	-0.015	43.888	0.099	0.099	0.000	0.000	0.000	0.000
382	P	402	GLY	0	0.067	0.060	43.717	-0.368	-0.368	0.000	0.000	0.000	0.000
383	P	403	SER	0	-0.059	-0.054	42.711	-0.153	-0.153	0.000	0.000	0.000	0.000
384	P	404	ALA	0	0.049	0.032	44.696	0.026	0.026	0.000	0.000	0.000	0.000
385	P	405	HIS	1	0.794	0.876	40.698	15.530	15.530	0.000	0.000	0.000	0.000
386	P	406	SER	0	0.028	0.006	41.339	-0.329	-0.329	0.000	0.000	0.000	0.000
387	P	407	ASP	-1	-0.767	-0.882	43.490	-13.118	-13.118	0.000	0.000	0.000	0.000
388	P	408	THR	0	-0.080	-0.058	46.243	-0.244	-0.244	0.000	0.000	0.000	0.000
389	P	409	THR	0	0.027	0.032	44.313	0.182	0.182	0.000	0.000	0.000	0.000
390	P	410	ALA	0	0.011	-0.005	47.760	0.209	0.209	0.000	0.000	0.000	0.000
391	P	411	ASP	-1	-0.771	-0.856	45.742	-13.567	-13.567	0.000	0.000	0.000	0.000
392	P	412	PRO	0	0.039	0.013	48.349	-0.144	-0.144	0.000	0.000	0.000	0.000
393	P	413	ALA	0	-0.014	0.017	46.330	0.013	0.013	0.000	0.000	0.000	0.000
394	P	415	HIS	0	0.003	-0.005	45.632	-0.019	-0.019	0.000	0.000	0.000	0.000
395	P	416	ALA	0	-0.008	-0.012	48.219	-0.049	-0.049	0.000	0.000	0.000	0.000
396	P	417	SER	0	-0.043	-0.023	49.076	0.021	0.021	0.000	0.000	0.000	0.000
397	P	418	SER	0	-0.018	-0.013	48.659	0.294	0.294	0.000	0.000	0.000	0.000
398	P	419	SER	0	-0.004	-0.009	48.558	-0.358	-0.358	0.000	0.000	0.000	0.000
399	P	420	LEU	0	-0.033	-0.013	45.616	-0.056	-0.056	0.000	0.000	0.000	0.000
400	P	421	THR	0	-0.009	0.006	47.853	0.373	0.373	0.000	0.000	0.000	0.000
401	P	422	ALA	0	-0.005	-0.008	47.109	-0.346	-0.346	0.000	0.000	0.000	0.000
402	P	423	HIS	0	-0.054	-0.037	45.505	0.146	0.146	0.000	0.000	0.000	0.000
403	P	424	GLU	-1	-0.791	-0.888	45.637	-14.120	-14.120	0.000	0.000	0.000	0.000
404	P	425	PRO	0	-0.043	-0.026	46.487	0.300	0.300	0.000	0.000	0.000	0.000
405	P	426	PRO	0	-0.013	-0.004	42.097	0.113	0.113	0.000	0.000	0.000	0.000
406	P	427	LEU	0	-0.062	-0.020	43.386	0.168	0.168	0.000	0.000	0.000	0.000
407	P	428	LEU	0	-0.017	-0.012	38.843	-0.431	-0.431	0.000	0.000	0.000	0.000
408	P	429	TYR	0	0.054	0.026	38.981	0.411	0.411	0.000	0.000	0.000	0.000
409	P	430	ASP	-1	-0.757	-0.854	36.457	-16.920	-16.920	0.000	0.000	0.000	0.000
410	P	431	LEU	0	0.013	0.002	33.313	0.186	0.186	0.000	0.000	0.000	0.000
411	P	432	SER	0	-0.082	-0.066	33.589	-0.225	-0.225	0.000	0.000	0.000	0.000
412	P	433	LYS	1	0.861	0.908	34.831	15.561	15.561	0.000	0.000	0.000	0.000
413	P	434	ASP	-1	-0.813	-0.892	38.455	-14.566	-14.566	0.000	0.000	0.000	0.000
414	P	435	PRO	0	0.004	0.001	35.101	-0.008	-0.008	0.000	0.000	0.000	0.000
415	P	436	GLY	0	0.036	0.022	36.987	-0.208	-0.208	0.000	0.000	0.000	0.000
416	P	437	GLU	-1	-0.777	-0.870	38.323	-16.205	-16.205	0.000	0.000	0.000	0.000
417	P	438	ASN	0	-0.019	-0.010	41.239	0.507	0.507	0.000	0.000	0.000	0.000
418	P	439	TYR	0	-0.038	-0.035	43.906	0.466	0.466	0.000	0.000	0.000	0.000
419	P	440	ASN	0	0.049	0.042	44.386	-0.375	-0.375	0.000	0.000	0.000	0.000
420	P	441	LEU	0	0.026	0.006	41.682	0.361	0.361	0.000	0.000	0.000	0.000
421	P	442	LEU	0	0.003	-0.012	44.163	0.230	0.230	0.000	0.000	0.000	0.000
422	P	443	GLY	0	-0.027	-0.002	47.282	0.269	0.269	0.000	0.000	0.000	0.000
423	P	444	GLY	0	-0.032	-0.014	48.748	0.258	0.258	0.000	0.000	0.000	0.000
424	P	445	VAL	0	-0.031	-0.026	46.865	0.186	0.186	0.000	0.000	0.000	0.000
425	P	446	ALA	0	0.008	0.009	49.640	-0.008	-0.008	0.000	0.000	0.000	0.000
426	P	447	GLY	0	0.008	0.007	45.797	-0.041	-0.041	0.000	0.000	0.000	0.000
427	P	448	ALA	0	-0.014	-0.011	45.966	-0.200	-0.200	0.000	0.000	0.000	0.000
428	P	449	THR	0	-0.004	0.007	43.561	0.103	0.103	0.000	0.000	0.000	0.000
429	P	450	PRO	0	0.033	-0.004	43.404	-0.279	-0.279	0.000	0.000	0.000	0.000
430	P	451	GLU	-1	-0.776	-0.855	36.377	-16.459	-16.459	0.000	0.000	0.000	0.000
431	P	452	VAL	0	0.021	0.020	39.467	-0.306	-0.306	0.000	0.000	0.000	0.000
432	P	453	LEU	0	0.009	0.008	41.527	-0.119	-0.119	0.000	0.000	0.000	0.000
433	P	454	GLN	0	-0.013	-0.012	37.942	0.053	0.053	0.000	0.000	0.000	0.000
434	P	455	ALA	0	0.029	0.017	36.958	-0.231	-0.231	0.000	0.000	0.000	0.000
435	P	456	LEU	0	0.013	0.007	37.874	-0.232	-0.232	0.000	0.000	0.000	0.000
436	P	457	LYS	1	0.960	0.984	40.225	13.700	13.700	0.000	0.000	0.000	0.000
437	P	458	GLN	0	-0.012	-0.009	32.881	0.082	0.082	0.000	0.000	0.000	0.000
438	P	459	LEU	0	-0.018	-0.009	34.468	-0.269	-0.269	0.000	0.000	0.000	0.000
439	P	460	GLN	0	-0.030	-0.026	36.968	-0.102	-0.102	0.000	0.000	0.000	0.000
440	P	461	LEU	0	-0.035	-0.005	36.339	0.033	0.033	0.000	0.000	0.000	0.000
441	P	462	LEU	0	0.002	-0.007	31.322	-0.161	-0.161	0.000	0.000	0.000	0.000
442	P	463	LYS	1	0.766	0.872	34.862	15.195	15.195	0.000	0.000	0.000	0.000
443	P	464	ALA	0	0.004	0.003	37.182	-0.066	-0.066	0.000	0.000	0.000	0.000
444	P	465	GLN	0	-0.035	-0.031	33.924	-0.280	-0.280	0.000	0.000	0.000	0.000
445	P	466	LEU	0	-0.022	-0.006	30.934	-0.246	-0.246	0.000	0.000	0.000	0.000
446	P	467	ASP	-1	-0.755	-0.875	34.357	-16.277	-16.277	0.000	0.000	0.000	0.000
447	P	468	ALA	0	-0.027	-0.002	37.788	0.235	0.235	0.000	0.000	0.000	0.000
448	P	469	ALA	0	-0.042	-0.014	33.139	0.019	0.019	0.000	0.000	0.000	0.000
449	P	470	VAL	0	-0.101	-0.049	32.245	-0.540	-0.540	0.000	0.000	0.000	0.000
450	P	471	THR	0	0.031	0.026	34.768	0.345	0.345	0.000	0.000	0.000	0.000
451	P	472	PHE	0	-0.056	-0.042	35.591	-0.610	-0.610	0.000	0.000	0.000	0.000
452	P	473	GLY	0	0.028	0.027	35.373	0.212	0.212	0.000	0.000	0.000	0.000
453	P	474	PRO	0	-0.020	-0.020	36.320	0.282	0.282	0.000	0.000	0.000	0.000
454	P	475	SER	0	-0.037	-0.037	37.851	-0.247	-0.247	0.000	0.000	0.000	0.000
455	P	476	GLN	0	0.084	0.023	34.576	0.603	0.603	0.000	0.000	0.000	0.000
456	P	477	VAL	0	0.008	0.009	37.920	0.200	0.200	0.000	0.000	0.000	0.000
457	P	478	ALA	0	-0.003	-0.004	40.154	0.379	0.379	0.000	0.000	0.000	0.000
458	P	479	ARG	1	0.856	0.942	36.963	16.869	16.869	0.000	0.000	0.000	0.000
459	P	480	GLY	0	0.004	0.010	42.929	0.300	0.300	0.000	0.000	0.000	0.000
460	P	481	GLU	-1	-0.912	-0.966	42.829	-14.508	-14.508	0.000	0.000	0.000	0.000
461	P	482	ASP	-1	-0.901	-0.968	43.973	-13.331	-13.331	0.000	0.000	0.000	0.000
462	P	483	PRO	0	0.014	-0.005	44.137	-0.287	-0.287	0.000	0.000	0.000	0.000
463	P	484	ALA	0	-0.026	-0.004	45.282	-0.041	-0.041	0.000	0.000	0.000	0.000
464	P	485	LEU	0	0.004	0.000	40.012	-0.143	-0.143	0.000	0.000	0.000	0.000
465	P	486	GLN	0	-0.027	0.013	39.835	-0.429	-0.429	0.000	0.000	0.000	0.000
466	P	487	ILE	0	0.053	0.021	35.155	0.287	0.287	0.000	0.000	0.000	0.000
467	P	488	CYS	0	-0.105	-0.046	39.479	0.255	0.255	0.000	0.000	0.000	0.000
468	P	489	CYS	0	-0.051	-0.022	40.024	0.036	0.036	0.000	0.000	0.000	0.000
469	P	490	HIS	0	0.022	0.031	41.075	-0.068	-0.068	0.000	0.000	0.000	0.000
470	P	491	PRO	0	0.033	0.004	42.008	0.272	0.272	0.000	0.000	0.000	0.000
471	P	492	GLY	0	-0.003	-0.010	44.408	0.189	0.189	0.000	0.000	0.000	0.000
472	P	493	CYS	0	-0.089	-0.003	47.490	0.164	0.164	0.000	0.000	0.000	0.000
473	P	494	THR	0	-0.007	-0.013	49.406	0.075	0.075	0.000	0.000	0.000	0.000
474	P	495	PRO	0	0.002	0.003	52.253	0.050	0.050	0.000	0.000	0.000	0.000
475	P	496	ARG	1	0.930	0.957	43.864	13.584	13.584	0.000	0.000	0.000	0.000
476	P	497	PRO	0	0.011	-0.002	46.755	0.265	0.265	0.000	0.000	0.000	0.000
477	P	498	ALA	0	0.035	0.003	47.113	-0.213	-0.213	0.000	0.000	0.000	0.000
478	P	501	HIS	0	-0.059	-0.038	43.117	-0.105	-0.105	0.000	0.000	0.000	0.000
479	P	503	PRO	-1	-0.849	-0.903	39.743	-15.610	-15.610	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(P:19:ARG)