FMO DATABASE

FMODB ID: ZL4GN

Calculation Name: 6HU0-A-Xray547

Preferred Name: Histone deacetylase 8

Target Type: SINGLE PROTEIN

Ligand Name: 3-[(2,4-dichlorophenyl)carbonylamino]-4-methoxy-~{n}-oxidanyl-benzamide | dimethylformamide | potassium ion

Ligand 3-letter code: T86 | DMF | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6HU0

Chain ID: A

ChEMBL ID: CHEMBL3797017

UniProt ID: A5H660

Base Structure: X-ray

Registration Date: 2025-10-04

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	412
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7681333.344791
FMO2-HF: Nuclear repulsion	7517963.060172
FMO2-HF: Total energy	-163370.284619
FMO2-MP2: Total energy	-163847.262325

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(A:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-234.075	-232.531	36.952	-21.132	-17.364	-0.176

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.729 / q_NPA : 0.840

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	GLY	0	0.028	0.006	3.338	1.936	3.954	0.062	-0.870	-1.210	-0.002
4	A	5	ILE	0	-0.010	-0.005	4.999	1.900	1.950	-0.001	-0.009	-0.040	0.000
40	A	41	LEU	0	-0.011	0.007	4.797	-6.541	-6.439	-0.001	-0.007	-0.094	0.000
41	A	42	SER	0	0.015	0.005	3.082	0.574	1.629	0.276	-0.475	-0.856	0.003
42	A	43	ARG	1	0.881	0.943	4.860	21.062	21.049	-0.001	-0.006	0.020	0.000
128	A	129	HIS	0	0.019	0.023	3.390	-11.244	-9.966	0.026	-0.646	-0.658	-0.004
129	A	130	CYS	0	-0.112	-0.042	1.819	-42.848	-45.555	18.811	-8.749	-7.355	-0.050
130	A	131	GLU	-1	-0.826	-0.889	1.695	-114.942	-115.643	17.782	-10.277	-6.804	-0.123
131	A	132	VAL	0	0.028	0.002	4.253	11.143	11.344	-0.001	-0.042	-0.158	0.000
348	A	361	VAL	0	-0.087	-0.043	4.592	-0.507	-0.435	-0.001	-0.012	-0.059	0.000
349	A	362	LYS	1	0.765	0.853	3.932	39.159	39.348	0.000	-0.039	-0.150	0.000
5	A	6	VAL	0	-0.009	0.017	8.753	0.254	0.254	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.050	0.023	10.309	1.001	1.001	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.030	0.004	13.596	-0.830	-0.830	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.890	-0.931	16.435	-14.059	-14.059	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.018	-0.007	20.163	0.476	0.476	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.005	-0.008	16.162	0.420	0.420	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.878	0.908	19.469	13.613	13.613	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.004	-0.003	20.674	0.134	0.134	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.020	0.019	22.510	0.352	0.352	0.000	0.000	0.000	0.000
14	A	15	CYS	0	-0.024	-0.009	20.135	0.240	0.240	0.000	0.000	0.000	0.000
15	A	16	CYS	0	-0.087	-0.038	22.783	0.080	0.080	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.053	-0.016	25.353	0.506	0.506	0.000	0.000	0.000	0.000
17	A	18	SER	0	0.013	0.020	27.050	0.410	0.410	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.018	0.001	29.303	-0.058	-0.058	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.893	0.973	30.269	9.876	9.876	0.000	0.000	0.000	0.000
20	A	21	PHE	0	0.001	-0.015	25.974	-0.072	-0.072	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.030	0.033	27.276	-0.198	-0.198	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.757	-0.858	25.901	-10.980	-10.980	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.825	0.920	22.680	12.342	12.342	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.009	-0.017	15.150	-0.243	-0.243	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.019	0.002	19.773	-0.678	-0.678	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.011	0.000	21.112	-0.281	-0.281	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.010	0.002	16.996	-0.319	-0.319	0.000	0.000	0.000	0.000
28	A	29	MET	0	-0.015	-0.007	12.867	-0.895	-0.895	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.787	-0.853	16.749	-14.002	-14.002	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.007	0.021	19.308	-0.066	-0.066	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.010	-0.004	12.782	-0.469	-0.469	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.043	-0.030	14.733	-1.429	-1.429	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.002	0.012	16.123	-0.064	-0.064	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.037	-0.028	16.753	0.220	0.220	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.883	0.945	15.028	13.835	13.835	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.065	0.026	11.196	-1.102	-1.102	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.005	0.010	9.581	-2.289	-2.289	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.026	-0.018	8.832	-1.812	-1.812	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.805	-0.869	7.129	-31.318	-31.318	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.004	-0.004	6.615	-0.732	-0.732	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.047	-0.025	8.770	1.858	1.858	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.028	-0.001	12.279	-0.441	-0.441	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.043	-0.002	14.834	0.233	0.233	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.016	-0.009	16.395	1.275	1.275	0.000	0.000	0.000	0.000
48	A	49	TRP	0	0.048	0.009	19.533	-0.439	-0.439	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.884	-0.943	22.348	-12.669	-12.669	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.016	-0.012	24.844	0.564	0.564	0.000	0.000	0.000	0.000
51	A	52	PRO	0	0.048	0.014	26.864	-0.323	-0.323	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.041	0.019	28.722	-0.090	-0.090	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.848	0.913	24.207	11.566	11.566	0.000	0.000	0.000	0.000
54	A	55	MET	0	-0.017	0.018	24.306	-0.377	-0.377	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.005	-0.047	25.362	-0.305	-0.305	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.891	-0.896	25.736	-11.717	-11.717	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.048	-0.025	21.888	-0.186	-0.186	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.018	0.008	23.809	-0.301	-0.301	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.026	-0.049	25.740	0.120	0.120	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.049	-0.008	24.769	0.216	0.216	0.000	0.000	0.000	0.000
61	A	62	PHE	0	-0.033	-0.011	26.142	-0.049	-0.049	0.000	0.000	0.000	0.000
62	A	63	HIS	0	0.023	0.018	26.818	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.068	-0.037	30.139	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	65	THR	0	0.026	-0.005	33.312	-0.198	-0.198	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.786	-0.873	34.310	-8.572	-8.572	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.019	-0.009	30.688	0.164	0.164	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.034	-0.015	29.877	-0.132	-0.132	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.830	-0.905	32.391	-8.724	-8.724	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.007	0.009	35.523	0.090	0.090	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.042	0.021	29.498	0.053	0.053	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.866	0.934	30.473	9.665	9.665	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.802	0.870	33.832	7.348	7.348	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.044	0.024	34.588	0.137	0.137	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.023	-0.013	30.739	-0.147	-0.147	0.000	0.000	0.000	0.000
75	A	76	MET	0	-0.052	-0.027	34.981	0.092	0.092	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.008	0.000	37.606	0.131	0.131	0.000	0.000	0.000	0.000
77	A	78	HIS	0	0.014	0.021	36.888	0.025	0.025	0.000	0.000	0.000	0.000
78	A	79	CYS	0	-0.135	-0.064	35.934	-0.165	-0.165	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.890	-0.948	38.568	-7.082	-7.082	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.973	-0.989	42.438	-6.762	-6.762	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.797	0.919	44.957	6.971	6.971	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.928	-0.960	45.395	-6.261	-6.261	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.021	-0.004	41.741	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.015	0.002	46.148	0.110	0.110	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.050	0.011	47.785	-0.100	-0.100	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.926	-0.963	48.624	-6.273	-6.273	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.809	-0.895	43.966	-7.236	-7.236	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.888	-0.950	43.558	-7.230	-7.230	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.008	-0.004	44.256	-0.112	-0.112	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.045	-0.010	40.754	-0.123	-0.123	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.016	0.009	39.194	-0.292	-0.292	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.839	-0.913	40.025	-7.336	-7.336	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.162	-0.083	41.733	-0.075	-0.075	0.000	0.000	0.000	0.000
94	A	95	PHE	0	-0.005	-0.020	36.587	-0.114	-0.114	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.012	-0.033	36.604	-0.196	-0.196	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.065	-0.012	33.958	-0.254	-0.254	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.001	-0.031	37.280	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	TYR	0	0.005	-0.008	38.109	-0.148	-0.148	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.907	-0.940	35.003	-8.626	-8.626	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.172	-0.065	33.840	-0.469	-0.469	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.045	0.041	34.622	0.077	0.077	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.065	0.027	34.813	-0.299	-0.299	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.041	-0.001	29.277	0.021	0.021	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.049	0.012	34.014	-0.183	-0.183	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.015	-0.015	28.756	0.060	0.060	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.007	0.017	28.991	-0.429	-0.429	0.000	0.000	0.000	0.000
107	A	108	PHE	0	0.024	0.015	27.958	-0.352	-0.352	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.810	-0.923	26.479	-10.791	-10.791	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.036	-0.018	24.609	-0.658	-0.658	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.004	-0.025	23.691	-0.577	-0.577	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.044	-0.014	23.029	-0.488	-0.488	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.033	0.022	20.542	-0.721	-0.721	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.040	0.024	18.925	-0.970	-0.970	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.004	-0.005	18.287	-0.981	-0.981	0.000	0.000	0.000	0.000
115	A	116	GLN	0	-0.046	-0.036	17.975	-0.407	-0.407	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.015	0.006	14.601	-1.092	-1.092	0.000	0.000	0.000	0.000
117	A	118	SER	0	0.003	-0.033	13.525	-1.989	-1.989	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.016	0.002	14.298	-1.112	-1.112	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.013	-0.003	11.899	-0.697	-0.697	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.007	-0.012	9.573	-2.252	-2.252	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.039	0.019	9.582	-2.594	-2.594	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.005	-0.013	11.022	-0.768	-0.768	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.006	-0.004	5.955	-0.883	-0.883	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.025	0.003	6.188	-6.272	-6.272	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.027	0.006	7.824	-1.197	-1.197	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.110	-0.044	7.954	-0.535	-0.535	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.871	0.923	5.983	29.365	29.365	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.039	-0.014	5.674	-4.958	-4.958	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.023	0.025	7.819	2.476	2.476	0.000	0.000	0.000	0.000
134	A	135	ASN	0	0.020	-0.005	10.653	0.371	0.371	0.000	0.000	0.000	0.000
135	A	136	TRP	0	0.025	-0.005	13.631	0.985	0.985	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.018	0.011	16.566	0.940	0.940	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.001	0.011	17.452	0.626	0.626	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.006	-0.012	18.615	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	140	TRP	0	-0.025	-0.034	20.610	0.780	0.780	0.000	0.000	0.000	0.000
140	A	141	HIS	0	-0.028	-0.062	23.949	0.596	0.596	0.000	0.000	0.000	0.000
141	A	142	HIS	1	0.831	0.895	25.264	11.055	11.055	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.005	0.032	26.869	0.357	0.357	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.890	0.947	28.601	9.216	9.216	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.883	0.945	30.835	9.560	9.560	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.019	-0.048	31.820	-0.097	-0.097	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.837	-0.895	33.202	-8.350	-8.350	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.000	0.028	31.927	-0.418	-0.418	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.055	0.010	31.682	0.299	0.299	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.052	0.010	31.146	-0.361	-0.361	0.000	0.000	0.000	0.000
150	A	151	PHE	0	-0.046	-0.040	28.492	-0.328	-0.328	0.000	0.000	0.000	0.000
151	A	152	CYS	0	-0.115	-0.011	27.234	-0.548	-0.548	0.000	0.000	0.000	0.000
152	A	153	TYR	0	0.056	0.002	27.948	0.129	0.129	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.005	0.012	25.319	0.143	0.143	0.000	0.000	0.000	0.000
154	A	155	ASN	0	-0.005	-0.019	23.873	-0.907	-0.907	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.760	-0.861	18.761	-15.826	-15.826	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.007	0.015	19.147	-0.809	-0.809	0.000	0.000	0.000	0.000
157	A	158	VAL	0	-0.011	0.007	20.065	-0.565	-0.565	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.021	0.012	21.087	-0.269	-0.269	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.031	-0.011	15.844	-0.458	-0.458	0.000	0.000	0.000	0.000
160	A	161	ILE	0	0.004	-0.008	17.074	-0.805	-0.805	0.000	0.000	0.000	0.000
161	A	162	HIS	0	0.018	0.007	18.714	-0.331	-0.331	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.890	0.954	15.093	18.064	18.064	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.029	0.002	12.659	-0.409	-0.409	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.017	0.009	16.175	-0.104	-0.104	0.000	0.000	0.000	0.000
165	A	166	SER	0	0.007	-0.002	18.666	1.378	1.378	0.000	0.000	0.000	0.000
166	A	167	SER	0	0.001	-0.007	18.553	-0.722	-0.722	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.025	-0.016	15.838	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.028	0.027	13.766	-0.756	-0.756	0.000	0.000	0.000	0.000
169	A	170	PRO	0	0.038	0.007	13.702	1.330	1.330	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.840	-0.914	13.249	-20.307	-20.307	0.000	0.000	0.000	0.000
171	A	172	THR	0	0.005	0.000	16.374	0.542	0.542	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.009	0.007	19.097	0.943	0.943	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.045	0.017	17.779	0.658	0.658	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.004	-0.013	15.244	0.340	0.340	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.830	0.919	19.234	14.149	14.149	0.000	0.000	0.000	0.000
176	A	177	GLN	0	0.010	0.000	22.569	0.666	0.666	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.005	0.027	18.266	-0.110	-0.110	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.790	0.887	20.223	14.576	14.576	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.006	0.001	16.736	-0.795	-0.795	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.009	0.003	17.855	0.927	0.927	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.021	-0.051	18.116	-1.057	-1.057	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.010	-0.004	19.116	0.697	0.697	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.805	-0.868	20.547	-13.401	-13.401	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.018	-0.001	19.901	0.445	0.445	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.705	-0.824	23.847	-11.672	-11.672	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.009	-0.011	26.014	0.323	0.323	0.000	0.000	0.000	0.000
187	A	188	HIS	1	0.757	0.871	29.044	10.761	10.761	0.000	0.000	0.000	0.000
188	A	189	HIS	1	0.838	0.918	28.863	9.891	9.891	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.069	0.033	27.007	0.135	0.135	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.892	-0.952	27.889	-10.275	-10.275	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.053	0.035	28.988	0.168	0.168	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.036	-0.016	23.103	-0.076	-0.076	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.810	-0.887	26.319	-10.393	-10.393	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.903	-0.963	28.615	-9.381	-9.381	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.022	-0.003	26.960	0.190	0.190	0.000	0.000	0.000	0.000
196	A	197	PHE	0	0.006	-0.011	22.791	-0.072	-0.072	0.000	0.000	0.000	0.000
197	A	198	TRP	0	0.058	0.056	27.854	0.040	0.040	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.012	-0.019	31.193	0.323	0.323	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.034	-0.019	26.701	0.065	0.065	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.008	0.009	27.121	-0.379	-0.379	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.853	0.919	23.352	11.977	11.977	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.002	0.012	21.631	-0.776	-0.776	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.004	0.023	22.771	0.582	0.582	0.000	0.000	0.000	0.000
204	A	205	THR	0	0.006	0.000	22.777	-0.538	-0.538	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.018	0.001	23.177	0.564	0.564	0.000	0.000	0.000	0.000
206	A	207	SER	0	0.007	0.011	24.252	-0.311	-0.311	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.023	-0.008	25.260	0.465	0.465	0.000	0.000	0.000	0.000
208	A	209	HIS	0	0.006	0.007	27.572	-0.252	-0.252	0.000	0.000	0.000	0.000
209	A	210	HIS	1	0.846	0.918	30.331	9.013	9.013	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.004	-0.005	33.961	-0.107	-0.107	0.000	0.000	0.000	0.000
211	A	212	SER	0	0.037	0.017	36.807	0.035	0.035	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.019	-0.001	40.564	-0.087	-0.087	0.000	0.000	0.000	0.000
213	A	214	GLY	0	0.021	0.016	42.517	0.025	0.025	0.000	0.000	0.000	0.000
214	A	215	PHE	0	-0.046	-0.011	33.789	-0.044	-0.044	0.000	0.000	0.000	0.000
215	A	216	PHE	0	0.060	0.045	31.889	-0.093	-0.093	0.000	0.000	0.000	0.000
216	A	217	PRO	0	-0.008	-0.013	32.562	-0.208	-0.208	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.013	0.006	35.556	0.184	0.184	0.000	0.000	0.000	0.000
218	A	219	THR	0	0.000	-0.006	34.728	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.037	0.024	33.415	-0.169	-0.169	0.000	0.000	0.000	0.000
220	A	221	THR	0	0.011	-0.025	34.219	-0.075	-0.075	0.000	0.000	0.000	0.000
221	A	222	TRP	0	-0.030	-0.010	37.229	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	223	ASN	0	0.015	0.002	39.335	-0.060	-0.060	0.000	0.000	0.000	0.000
223	A	224	MET	0	-0.019	-0.008	41.952	0.030	0.030	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.011	-0.006	43.458	-0.145	-0.145	0.000	0.000	0.000	0.000
225	A	226	ASP	-1	-0.795	-0.886	45.311	-6.350	-6.350	0.000	0.000	0.000	0.000
226	A	227	ASN	0	0.016	0.003	49.029	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.922	-0.961	52.354	-5.976	-5.976	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.817	0.904	49.326	6.197	6.197	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.004	-0.009	48.001	-0.084	-0.084	0.000	0.000	0.000	0.000
230	A	231	PRO	0	-0.028	-0.005	43.699	-0.072	-0.072	0.000	0.000	0.000	0.000
231	A	232	ILE	0	-0.007	-0.013	40.609	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	233	PHE	0	0.006	0.003	34.523	-0.075	-0.075	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.026	-0.002	37.460	0.011	0.011	0.000	0.000	0.000	0.000
234	A	235	ASN	0	0.023	-0.001	33.427	-0.222	-0.222	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.088	0.064	32.707	-0.303	-0.303	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.048	-0.029	33.666	0.376	0.376	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.016	-0.001	34.710	-0.219	-0.219	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.942	0.946	33.072	9.531	9.531	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.060	0.052	30.927	-0.206	-0.206	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.906	0.980	31.734	8.394	8.394	0.000	0.000	0.000	0.000
241	A	242	PHE	0	-0.006	-0.017	32.598	-0.073	-0.073	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.019	-0.007	27.668	-0.294	-0.294	0.000	0.000	0.000	0.000
243	A	244	ALA	0	0.031	0.030	27.619	-0.463	-0.463	0.000	0.000	0.000	0.000
244	A	245	PHE	0	-0.016	-0.004	27.222	0.460	0.460	0.000	0.000	0.000	0.000
245	A	246	ASN	0	-0.001	-0.027	28.500	-0.477	-0.477	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.005	-0.002	29.285	0.345	0.345	0.000	0.000	0.000	0.000
247	A	248	PRO	0	0.018	0.027	31.306	-0.164	-0.164	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.048	-0.028	30.485	0.224	0.224	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.875	-0.944	34.597	-7.983	-7.983	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.970	-0.983	36.107	-8.191	-8.191	0.000	0.000	0.000	0.000
251	A	252	GLY	0	-0.023	-0.025	36.754	0.145	0.145	0.000	0.000	0.000	0.000
252	A	253	ILE	0	-0.027	0.001	31.982	0.015	0.015	0.000	0.000	0.000	0.000
253	A	254	ASN	0	0.022	0.009	32.309	-0.385	-0.385	0.000	0.000	0.000	0.000
254	A	255	ASP	-1	-0.665	-0.809	27.007	-11.770	-11.770	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.032	0.019	28.171	-0.397	-0.397	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.780	-0.908	30.108	-9.301	-9.301	0.000	0.000	0.000	0.000
257	A	258	TRP	0	0.029	-0.001	23.420	-0.137	-0.137	0.000	0.000	0.000	0.000
258	A	259	SER	0	0.010	-0.023	25.927	-0.474	-0.474	0.000	0.000	0.000	0.000
259	A	260	ASN	0	-0.051	-0.029	26.842	-0.417	-0.417	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.043	-0.021	29.550	0.075	0.075	0.000	0.000	0.000	0.000
261	A	262	ILE	0	0.045	0.024	23.514	0.045	0.045	0.000	0.000	0.000	0.000
262	A	263	GLY	0	0.009	0.019	24.051	-0.404	-0.404	0.000	0.000	0.000	0.000
263	A	264	PRO	0	0.027	-0.001	24.310	-0.390	-0.390	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.022	0.017	26.025	-0.019	-0.019	0.000	0.000	0.000	0.000
265	A	266	LEU	0	0.023	0.008	20.423	-0.203	-0.203	0.000	0.000	0.000	0.000
266	A	267	ASP	-1	-0.779	-0.867	21.064	-15.052	-15.052	0.000	0.000	0.000	0.000
267	A	268	SER	0	-0.057	-0.042	22.507	-0.083	-0.083	0.000	0.000	0.000	0.000
268	A	269	LEU	0	0.014	0.005	22.992	0.024	0.024	0.000	0.000	0.000	0.000
269	A	270	ASN	0	0.013	-0.002	17.585	-0.496	-0.496	0.000	0.000	0.000	0.000
270	A	271	ILE	0	-0.035	-0.022	20.589	-0.198	-0.198	0.000	0.000	0.000	0.000
271	A	272	VAL	0	0.007	0.005	22.668	0.053	0.053	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.044	-0.016	21.097	0.210	0.210	0.000	0.000	0.000	0.000
273	A	274	GLN	0	0.001	0.012	19.653	-0.432	-0.432	0.000	0.000	0.000	0.000
274	A	275	PRO	0	-0.033	0.003	16.650	-0.038	-0.038	0.000	0.000	0.000	0.000
275	A	276	SER	0	-0.018	-0.026	14.674	-0.950	-0.950	0.000	0.000	0.000	0.000
276	A	277	TYR	0	0.012	-0.012	10.337	-2.568	-2.568	0.000	0.000	0.000	0.000
277	A	278	VAL	0	0.019	0.011	13.019	2.025	2.025	0.000	0.000	0.000	0.000
278	A	279	VAL	0	-0.025	-0.017	13.647	-1.616	-1.616	0.000	0.000	0.000	0.000
279	A	280	VAL	0	0.003	-0.005	15.144	1.131	1.131	0.000	0.000	0.000	0.000
280	A	281	GLN	0	-0.030	0.010	17.212	-0.873	-0.873	0.000	0.000	0.000	0.000
281	A	282	CYS	0	0.000	-0.012	18.241	0.151	0.151	0.000	0.000	0.000	0.000
282	A	283	GLY	0	0.042	0.030	20.292	0.039	0.039	0.000	0.000	0.000	0.000
283	A	284	ALA	0	-0.016	0.011	23.021	0.186	0.186	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.765	-0.911	24.691	-11.016	-11.016	0.000	0.000	0.000	0.000
285	A	286	CYS	0	-0.049	-0.008	26.731	0.597	0.597	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.020	0.002	24.852	0.163	0.163	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.006	0.008	28.850	0.308	0.308	0.000	0.000	0.000	0.000
288	A	289	THR	0	-0.045	-0.047	29.894	0.287	0.287	0.000	0.000	0.000	0.000
289	A	290	ASP	-1	-0.722	-0.858	29.730	-10.278	-10.278	0.000	0.000	0.000	0.000
290	A	291	PRO	0	-0.015	-0.017	31.613	0.290	0.290	0.000	0.000	0.000	0.000
291	A	292	HIS	0	-0.047	-0.025	31.946	0.361	0.361	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.831	0.917	34.469	9.152	9.152	0.000	0.000	0.000	0.000
293	A	294	ILE	0	0.042	0.043	34.397	0.142	0.142	0.000	0.000	0.000	0.000
294	A	295	PHE	0	-0.032	-0.025	30.086	0.116	0.116	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.912	0.950	32.575	8.602	8.602	0.000	0.000	0.000	0.000
296	A	297	LEU	0	0.011	0.014	25.638	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	298	THR	0	-0.004	-0.026	26.980	0.021	0.021	0.000	0.000	0.000	0.000
298	A	299	ASN	0	-0.010	-0.025	22.367	-0.109	-0.109	0.000	0.000	0.000	0.000
299	A	300	PHE	0	0.037	0.024	22.815	-0.519	-0.519	0.000	0.000	0.000	0.000
300	A	301	TYR	0	-0.002	-0.023	16.849	-0.254	-0.254	0.000	0.000	0.000	0.000
301	A	302	PRO	0	-0.033	-0.008	22.668	0.188	0.188	0.000	0.000	0.000	0.000
302	A	303	ASN	-1	-0.928	-0.958	22.746	-13.828	-13.828	0.000	0.000	0.000	0.000
303	A	316	LEU	0	-0.030	-0.032	21.290	0.048	0.048	0.000	0.000	0.000	0.000
304	A	317	SER	0	-0.056	-0.031	22.518	0.019	0.019	0.000	0.000	0.000	0.000
305	A	318	GLY	0	0.047	0.009	22.988	-0.509	-0.509	0.000	0.000	0.000	0.000
306	A	319	TYR	0	-0.001	-0.030	20.500	-0.381	-0.381	0.000	0.000	0.000	0.000
307	A	320	LEU	0	-0.014	-0.004	17.642	-1.017	-1.017	0.000	0.000	0.000	0.000
308	A	321	TYR	0	0.004	-0.003	18.494	-0.860	-0.860	0.000	0.000	0.000	0.000
309	A	322	ALA	0	-0.001	-0.003	19.577	-0.476	-0.476	0.000	0.000	0.000	0.000
310	A	323	ILE	0	0.014	0.003	13.907	-0.681	-0.681	0.000	0.000	0.000	0.000
311	A	324	LYS	1	0.892	0.942	14.748	16.948	16.948	0.000	0.000	0.000	0.000
312	A	325	LYS	1	0.801	0.896	15.571	14.110	14.110	0.000	0.000	0.000	0.000
313	A	326	ILE	0	0.021	0.019	13.478	-0.361	-0.361	0.000	0.000	0.000	0.000
314	A	327	LEU	0	-0.013	-0.008	9.532	-1.493	-1.493	0.000	0.000	0.000	0.000
315	A	328	SER	0	-0.106	-0.063	11.600	-1.202	-1.202	0.000	0.000	0.000	0.000
316	A	329	TRP	0	-0.020	-0.024	14.253	-0.085	-0.085	0.000	0.000	0.000	0.000
317	A	330	LYS	1	0.875	0.955	9.199	29.789	29.789	0.000	0.000	0.000	0.000
318	A	331	VAL	0	0.024	0.038	10.251	-1.424	-1.424	0.000	0.000	0.000	0.000
319	A	332	PRO	0	-0.011	-0.002	8.160	-1.094	-1.094	0.000	0.000	0.000	0.000
320	A	333	THR	0	-0.005	-0.006	8.506	4.239	4.239	0.000	0.000	0.000	0.000
321	A	334	LEU	0	-0.025	-0.013	9.600	-2.952	-2.952	0.000	0.000	0.000	0.000
322	A	335	ILE	0	0.012	0.010	11.412	1.897	1.897	0.000	0.000	0.000	0.000
323	A	336	LEU	0	-0.020	-0.020	13.371	-0.558	-0.558	0.000	0.000	0.000	0.000
324	A	337	GLY	0	0.056	0.025	16.196	0.211	0.211	0.000	0.000	0.000	0.000
325	A	338	GLY	0	0.052	0.010	19.036	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	339	GLY	0	0.035	0.032	22.686	0.185	0.185	0.000	0.000	0.000	0.000
327	A	340	GLY	0	-0.025	0.000	24.423	-0.557	-0.557	0.000	0.000	0.000	0.000
328	A	341	TYR	0	-0.031	-0.041	26.594	-0.160	-0.160	0.000	0.000	0.000	0.000
329	A	342	ASN	0	0.003	0.010	29.243	0.109	0.109	0.000	0.000	0.000	0.000
330	A	343	PHE	0	0.002	0.007	26.149	-0.476	-0.476	0.000	0.000	0.000	0.000
331	A	344	PRO	0	0.049	0.029	24.988	-0.553	-0.553	0.000	0.000	0.000	0.000
332	A	345	ASP	-1	-0.710	-0.827	24.858	-11.177	-11.177	0.000	0.000	0.000	0.000
333	A	346	THR	0	-0.019	-0.025	22.121	-0.439	-0.439	0.000	0.000	0.000	0.000
334	A	347	ALA	0	-0.014	0.005	20.633	-0.796	-0.796	0.000	0.000	0.000	0.000
335	A	348	ARG	1	0.811	0.889	20.185	10.114	10.114	0.000	0.000	0.000	0.000
336	A	349	LEU	0	-0.034	0.000	20.471	-0.477	-0.477	0.000	0.000	0.000	0.000
337	A	350	TRP	0	-0.002	-0.010	17.264	-0.862	-0.862	0.000	0.000	0.000	0.000
338	A	351	THR	0	0.003	0.004	15.773	-1.618	-1.618	0.000	0.000	0.000	0.000
339	A	352	ARG	1	0.802	0.875	15.408	12.375	12.375	0.000	0.000	0.000	0.000
340	A	353	VAL	0	0.006	0.010	14.272	-0.863	-0.863	0.000	0.000	0.000	0.000
341	A	354	THR	0	-0.007	-0.011	10.590	-2.130	-2.130	0.000	0.000	0.000	0.000
342	A	355	ALA	0	0.010	0.002	11.044	-2.246	-2.246	0.000	0.000	0.000	0.000
343	A	356	LEU	0	0.021	0.018	12.010	-1.275	-1.275	0.000	0.000	0.000	0.000
344	A	357	THR	0	0.008	-0.022	7.914	-1.126	-1.126	0.000	0.000	0.000	0.000
345	A	358	ILE	0	-0.041	-0.031	7.392	-4.195	-4.195	0.000	0.000	0.000	0.000
346	A	359	GLU	-1	-0.843	-0.911	8.253	-21.087	-21.087	0.000	0.000	0.000	0.000
347	A	360	GLU	-1	-0.837	-0.923	10.604	-21.601	-21.601	0.000	0.000	0.000	0.000
350	A	363	GLY	0	0.010	0.025	6.566	1.847	1.847	0.000	0.000	0.000	0.000
351	A	364	LYS	1	0.802	0.892	8.987	29.731	29.731	0.000	0.000	0.000	0.000
352	A	365	LYS	1	0.947	0.978	11.296	15.218	15.218	0.000	0.000	0.000	0.000
353	A	366	MET	0	-0.023	-0.007	11.138	-0.259	-0.259	0.000	0.000	0.000	0.000
354	A	367	THR	0	-0.049	-0.026	14.841	0.744	0.744	0.000	0.000	0.000	0.000
355	A	368	ILE	0	-0.028	-0.012	15.447	0.154	0.154	0.000	0.000	0.000	0.000
356	A	369	SER	0	-0.019	-0.008	19.345	0.582	0.582	0.000	0.000	0.000	0.000
357	A	370	PRO	0	0.036	0.003	22.831	-0.229	-0.229	0.000	0.000	0.000	0.000
358	A	371	GLU	-1	-0.916	-0.934	25.542	-10.053	-10.053	0.000	0.000	0.000	0.000
359	A	372	ILE	0	-0.019	-0.007	23.525	-0.636	-0.636	0.000	0.000	0.000	0.000
360	A	373	PRO	0	-0.010	-0.009	21.085	0.385	0.385	0.000	0.000	0.000	0.000
361	A	374	GLU	-1	-0.842	-0.915	24.347	-10.297	-10.297	0.000	0.000	0.000	0.000
362	A	375	HIS	0	-0.072	-0.069	22.993	-0.643	-0.643	0.000	0.000	0.000	0.000
363	A	376	SER	0	-0.029	-0.024	23.727	0.314	0.314	0.000	0.000	0.000	0.000
364	A	377	TYR	0	-0.015	-0.012	23.714	0.315	0.315	0.000	0.000	0.000	0.000
365	A	378	PHE	0	0.021	0.028	26.782	0.080	0.080	0.000	0.000	0.000	0.000
366	A	379	SER	0	0.033	-0.001	27.722	0.015	0.015	0.000	0.000	0.000	0.000
367	A	380	ARG	1	0.752	0.836	27.953	10.535	10.535	0.000	0.000	0.000	0.000
368	A	381	TYR	0	-0.012	-0.006	23.394	-0.187	-0.187	0.000	0.000	0.000	0.000
369	A	382	GLY	0	0.033	0.049	29.156	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	383	PRO	0	-0.077	-0.052	32.726	-0.044	-0.044	0.000	0.000	0.000	0.000
371	A	384	ASP	-1	-0.842	-0.937	33.179	-8.642	-8.642	0.000	0.000	0.000	0.000
372	A	385	PHE	0	-0.090	-0.031	29.451	-0.052	-0.052	0.000	0.000	0.000	0.000
373	A	386	GLU	-1	-0.855	-0.914	28.226	-10.365	-10.365	0.000	0.000	0.000	0.000
374	A	387	LEU	0	-0.036	-0.020	20.711	-0.194	-0.194	0.000	0.000	0.000	0.000
375	A	388	ASP	-1	-0.800	-0.871	24.956	-12.230	-12.230	0.000	0.000	0.000	0.000
376	A	389	ILE	0	-0.053	-0.027	26.384	0.149	0.149	0.000	0.000	0.000	0.000
377	A	390	ASP	-1	-0.878	-0.932	28.796	-8.824	-8.824	0.000	0.000	0.000	0.000
378	A	391	TYR	0	-0.041	-0.030	31.463	0.250	0.250	0.000	0.000	0.000	0.000
379	A	392	PHE	0	0.033	0.010	33.463	0.040	0.040	0.000	0.000	0.000	0.000
380	A	393	PRO	0	-0.058	-0.028	35.808	0.138	0.138	0.000	0.000	0.000	0.000
381	A	394	HIS	0	0.011	0.001	33.311	-0.205	-0.205	0.000	0.000	0.000	0.000
382	A	395	GLU	-1	-0.771	-0.882	32.306	-9.236	-9.236	0.000	0.000	0.000	0.000
383	A	396	SER	0	-0.065	-0.024	34.175	0.160	0.160	0.000	0.000	0.000	0.000
384	A	397	HIS	0	-0.062	-0.038	36.318	0.334	0.334	0.000	0.000	0.000	0.000
385	A	398	ASN	0	-0.050	-0.010	33.438	0.165	0.165	0.000	0.000	0.000	0.000
386	A	399	LYS	1	0.906	0.931	35.834	7.922	7.922	0.000	0.000	0.000	0.000
387	A	400	THR	0	0.024	0.031	32.885	0.106	0.106	0.000	0.000	0.000	0.000
388	A	401	LEU	0	0.002	-0.005	36.239	0.140	0.140	0.000	0.000	0.000	0.000
389	A	402	ASP	-1	-0.811	-0.914	38.561	-7.715	-7.715	0.000	0.000	0.000	0.000
390	A	403	SER	0	-0.001	0.001	39.018	-0.141	-0.141	0.000	0.000	0.000	0.000
391	A	404	ILE	0	0.054	0.031	33.188	-0.104	-0.104	0.000	0.000	0.000	0.000
392	A	405	GLN	0	0.037	0.021	35.029	-0.041	-0.041	0.000	0.000	0.000	0.000
393	A	406	LYS	1	0.818	0.893	37.169	7.682	7.682	0.000	0.000	0.000	0.000
394	A	407	HIS	0	0.053	0.039	33.986	-0.031	-0.031	0.000	0.000	0.000	0.000
395	A	408	HIS	0	-0.018	-0.012	30.695	0.031	0.031	0.000	0.000	0.000	0.000
396	A	409	ARG	1	0.915	0.965	33.740	7.932	7.932	0.000	0.000	0.000	0.000
397	A	410	ARG	1	0.867	0.933	33.523	9.205	9.205	0.000	0.000	0.000	0.000
398	A	411	ILE	0	0.007	0.007	29.424	-0.026	-0.026	0.000	0.000	0.000	0.000
399	A	412	LEU	0	0.033	0.016	31.296	-0.196	-0.196	0.000	0.000	0.000	0.000
400	A	413	GLU	-1	-0.872	-0.924	32.825	-8.131	-8.131	0.000	0.000	0.000	0.000
401	A	414	GLN	0	-0.115	-0.067	31.061	0.262	0.262	0.000	0.000	0.000	0.000
402	A	415	LEU	0	0.006	-0.005	26.856	-0.043	-0.043	0.000	0.000	0.000	0.000
403	A	416	ARG	1	0.815	0.895	30.834	8.359	8.359	0.000	0.000	0.000	0.000
404	A	417	ASN	0	0.028	0.021	33.387	0.069	0.069	0.000	0.000	0.000	0.000
405	A	418	TYR	0	-0.029	-0.028	26.539	-0.060	-0.060	0.000	0.000	0.000	0.000
406	A	419	ALA	0	0.036	0.021	29.858	-0.135	-0.135	0.000	0.000	0.000	0.000
407	A	420	ASP	-1	-0.880	-0.941	30.818	-9.034	-9.034	0.000	0.000	0.000	0.000
408	A	421	LEU	0	-0.118	-0.053	33.406	0.131	0.131	0.000	0.000	0.000	0.000
409	A	422	ASN	0	-0.108	-0.071	29.002	-0.105	-0.105	0.000	0.000	0.000	0.000
410	A	423	LYS	1	0.881	0.951	30.265	9.014	9.014	0.000	0.000	0.000	0.000
411	A	424	LEU	0	-0.033	-0.013	25.911	-0.164	-0.164	0.000	0.000	0.000	0.000
412	A	425	ILE	-1	-0.948	-0.959	27.734	-10.835	-10.835	0.000	0.000	0.000	0.000

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