FMO DATABASE

FMODB ID: YZ1J2

Calculation Name: 3E0J-A-Xray372

Preferred Name: DNA polymerase (alpha/delta/epsilon)

Target Type: PROTEIN FAMILY

Ligand Name:

ligand 3-letter code:

PDB ID: 3E0J

Chain ID: A

ChEMBL ID: CHEMBL2363042

UniProt ID: P49005

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	421
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7053402.68188
FMO2-HF: Nuclear repulsion	6890542.883363
FMO2-HF: Total energy	-162859.798517
FMO2-MP2: Total energy	-163331.544766

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:-3:HIS)

Summations of interaction energy for fragment #1(A:-3:HIS)

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.
-18.507	-11.637	15.479	-7.692	-14.656	-0.021

Interaction energy analysis for fragmet #1(A:-3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.025

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	-1	HIS	0	0.037	-0.004	3.834	-0.754	1.370	-0.029	-1.064	-1.031	0.000
4	A	0	GLY	0	-0.064	0.001	5.766	-1.022	-1.022	0.000	0.000	0.000	0.000
5	A	1	MET	0	-0.035	0.001	7.359	-0.415	-0.415	0.000	0.000	0.000	0.000
6	A	2	PHE	0	0.065	0.022	9.083	0.106	0.106	0.000	0.000	0.000	0.000
7	A	3	SER	0	0.026	0.001	12.426	0.071	0.071	0.000	0.000	0.000	0.000
8	A	4	GLU	-1	-0.907	-0.935	10.337	-0.211	-0.211	0.000	0.000	0.000	0.000
9	A	5	GLN	0	0.005	-0.019	11.645	0.115	0.115	0.000	0.000	0.000	0.000
10	A	6	ALA	0	-0.042	-0.008	14.303	0.048	0.048	0.000	0.000	0.000	0.000
11	A	7	ALA	0	0.023	0.010	17.183	0.040	0.040	0.000	0.000	0.000	0.000
12	A	8	GLN	0	-0.068	-0.029	14.649	0.008	0.008	0.000	0.000	0.000	0.000
13	A	9	ARG	1	0.886	0.937	18.475	0.369	0.369	0.000	0.000	0.000	0.000
14	A	10	ALA	0	-0.007	-0.009	22.192	0.006	0.006	0.000	0.000	0.000	0.000
15	A	11	HIS	0	-0.013	0.017	24.104	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	12	THR	0	-0.071	-0.056	27.570	0.009	0.009	0.000	0.000	0.000	0.000
17	A	13	LEU	0	0.014	0.008	29.047	0.011	0.011	0.000	0.000	0.000	0.000
18	A	14	LEU	0	-0.044	0.000	31.112	0.009	0.009	0.000	0.000	0.000	0.000
19	A	15	SER	0	-0.004	-0.022	34.046	0.013	0.013	0.000	0.000	0.000	0.000
20	A	16	PRO	0	-0.066	-0.017	36.857	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	17	PRO	0	0.013	0.003	38.197	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	18	SER	0	0.037	0.037	36.179	0.007	0.007	0.000	0.000	0.000	0.000
23	A	19	ALA	0	-0.057	-0.037	38.406	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	20	ASN	0	-0.048	-0.036	34.001	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	21	ASN	0	0.093	0.038	33.360	0.004	0.004	0.000	0.000	0.000	0.000
26	A	22	ALA	0	0.013	0.028	28.310	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	23	THR	0	-0.015	-0.019	29.331	0.003	0.003	0.000	0.000	0.000	0.000
28	A	24	PHE	0	-0.011	-0.001	24.333	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	25	ALA	0	-0.034	-0.003	25.873	0.001	0.001	0.000	0.000	0.000	0.000
30	A	26	ARG	1	0.867	0.919	20.734	0.551	0.551	0.000	0.000	0.000	0.000
31	A	27	VAL	0	-0.045	0.020	17.514	0.009	0.009	0.000	0.000	0.000	0.000
32	A	28	PRO	0	-0.014	-0.029	20.133	0.017	0.017	0.000	0.000	0.000	0.000
33	A	29	VAL	0	0.026	0.034	19.788	-0.067	-0.067	0.000	0.000	0.000	0.000
34	A	30	ALA	0	-0.042	-0.032	21.046	0.033	0.033	0.000	0.000	0.000	0.000
35	A	31	THR	0	-0.019	0.001	17.590	0.061	0.061	0.000	0.000	0.000	0.000
36	A	32	TYR	0	-0.018	-0.054	17.896	-0.091	-0.091	0.000	0.000	0.000	0.000
37	A	33	THR	0	-0.043	-0.020	19.409	0.064	0.064	0.000	0.000	0.000	0.000
38	A	34	ASN	0	0.031	0.064	20.181	-0.056	-0.056	0.000	0.000	0.000	0.000
39	A	35	SER	0	-0.028	-0.058	20.072	0.007	0.007	0.000	0.000	0.000	0.000
40	A	36	SER	0	0.014	-0.001	22.183	0.005	0.005	0.000	0.000	0.000	0.000
41	A	37	GLN	0	0.108	0.042	23.698	0.040	0.040	0.000	0.000	0.000	0.000
42	A	38	PRO	0	-0.003	0.010	23.829	0.040	0.040	0.000	0.000	0.000	0.000
43	A	39	PHE	0	-0.030	-0.007	21.590	0.009	0.009	0.000	0.000	0.000	0.000
44	A	40	ARG	1	0.881	0.965	26.584	0.474	0.474	0.000	0.000	0.000	0.000
45	A	41	LEU	0	-0.043	0.009	30.178	0.014	0.014	0.000	0.000	0.000	0.000
46	A	54	TYR	0	0.060	0.005	31.693	0.005	0.005	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.044	0.017	33.148	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	56	THR	0	0.054	0.000	32.635	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	57	ARG	1	0.808	0.933	28.477	0.154	0.154	0.000	0.000	0.000	0.000
50	A	58	LEU	0	0.002	0.052	29.705	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	59	ILE	0	-0.072	-0.015	31.264	0.000	0.000	0.000	0.000	0.000	0.000
52	A	60	GLN	0	0.016	0.001	26.719	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.032	-0.027	24.123	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	62	ARG	1	0.875	0.966	26.830	0.109	0.109	0.000	0.000	0.000	0.000
55	A	63	PRO	0	0.003	-0.004	27.091	0.009	0.009	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.032	-0.016	23.090	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	65	LEU	0	0.010	-0.003	24.499	0.009	0.009	0.000	0.000	0.000	0.000
58	A	66	GLU	-1	-0.901	-0.950	25.822	-0.087	-0.087	0.000	0.000	0.000	0.000
59	A	67	ASN	0	-0.042	-0.011	23.689	0.015	0.015	0.000	0.000	0.000	0.000
60	A	68	ARG	1	0.745	0.871	16.736	0.281	0.281	0.000	0.000	0.000	0.000
61	A	69	ALA	0	0.067	0.018	23.499	0.029	0.029	0.000	0.000	0.000	0.000
62	A	70	GLN	0	-0.050	-0.024	26.459	0.011	0.011	0.000	0.000	0.000	0.000
63	A	71	GLN	0	-0.026	-0.006	19.640	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	72	HIS	0	-0.048	-0.026	22.002	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	73	TRP	0	-0.063	-0.054	24.410	0.008	0.008	0.000	0.000	0.000	0.000
66	A	74	GLY	0	0.003	0.014	27.384	0.005	0.005	0.000	0.000	0.000	0.000
67	A	75	SER	0	-0.023	-0.032	29.100	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.010	0.013	31.824	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	77	VAL	0	0.002	0.006	32.677	0.001	0.001	0.000	0.000	0.000	0.000
70	A	78	GLY	0	0.010	0.007	33.281	0.002	0.002	0.000	0.000	0.000	0.000
71	A	79	VAL	0	0.019	-0.011	32.821	0.001	0.001	0.000	0.000	0.000	0.000
72	A	80	LYS	1	0.920	0.990	35.113	0.022	0.022	0.000	0.000	0.000	0.000
73	A	81	LYS	1	0.931	0.963	37.506	0.087	0.087	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.018	0.005	38.194	0.008	0.008	0.000	0.000	0.000	0.000
75	A	83	CYS	0	-0.062	-0.032	40.310	0.005	0.005	0.000	0.000	0.000	0.000
76	A	84	GLU	-1	-0.909	-0.960	40.656	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.022	0.000	41.585	0.004	0.004	0.000	0.000	0.000	0.000
78	A	86	GLN	0	0.027	0.017	43.057	0.002	0.002	0.000	0.000	0.000	0.000
79	A	87	PRO	0	-0.052	-0.038	44.453	0.005	0.005	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.922	-0.975	43.705	0.042	0.042	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.902	-0.948	40.844	0.001	0.001	0.000	0.000	0.000	0.000
82	A	90	LYS	1	0.755	0.879	37.220	-0.063	-0.063	0.000	0.000	0.000	0.000
83	A	91	CYS	0	-0.039	-0.014	36.333	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	92	CYS	0	-0.070	-0.039	31.009	0.004	0.004	0.000	0.000	0.000	0.000
85	A	93	VAL	0	0.018	0.035	33.715	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	94	VAL	0	-0.005	-0.012	29.634	0.003	0.003	0.000	0.000	0.000	0.000
87	A	95	GLY	0	0.034	-0.051	31.253	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	96	THR	0	-0.015	-0.003	30.752	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	97	LEU	0	0.010	0.012	29.217	0.011	0.011	0.000	0.000	0.000	0.000
90	A	98	PHE	0	-0.020	-0.032	32.754	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.845	0.937	31.012	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	100	ALA	0	-0.033	-0.020	35.902	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	101	MET	0	0.043	0.037	39.246	0.005	0.005	0.000	0.000	0.000	0.000
94	A	124	SER	0	-0.037	-0.031	31.683	0.001	0.001	0.000	0.000	0.000	0.000
95	A	125	LYS	1	0.825	0.923	26.016	-0.116	-0.116	0.000	0.000	0.000	0.000
96	A	126	TYR	0	-0.071	-0.053	31.976	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	127	ILE	0	-0.030	0.008	30.654	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	128	HIS	0	-0.071	-0.072	34.055	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	129	PRO	0	-0.076	-0.037	36.432	0.005	0.005	0.000	0.000	0.000	0.000
100	A	130	ASP	-1	-0.870	-0.931	37.184	0.095	0.095	0.000	0.000	0.000	0.000
101	A	131	ASP	-1	-0.832	-0.887	35.475	0.030	0.030	0.000	0.000	0.000	0.000
102	A	132	GLU	-1	-0.811	-0.921	37.470	0.039	0.039	0.000	0.000	0.000	0.000
103	A	133	LEU	0	0.002	-0.001	31.681	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	134	VAL	0	-0.066	-0.027	35.856	0.002	0.002	0.000	0.000	0.000	0.000
105	A	135	LEU	0	-0.016	0.003	33.424	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	136	GLU	-1	-0.926	-0.984	35.793	-0.059	-0.059	0.000	0.000	0.000	0.000
107	A	137	ASP	-1	-0.822	-0.929	35.838	-0.073	-0.073	0.000	0.000	0.000	0.000
108	A	138	GLU	-1	-0.884	-0.950	36.537	-0.096	-0.096	0.000	0.000	0.000	0.000
109	A	139	LEU	0	-0.062	-0.021	39.311	0.001	0.001	0.000	0.000	0.000	0.000
110	A	140	GLN	0	0.041	0.040	42.214	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	141	ARG	1	0.962	0.956	40.222	0.034	0.034	0.000	0.000	0.000	0.000
112	A	142	ILE	0	-0.015	0.021	38.671	0.005	0.005	0.000	0.000	0.000	0.000
113	A	143	LYS	1	0.794	0.893	39.158	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	144	LEU	0	0.013	-0.004	34.275	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	145	LYS	1	0.861	0.934	37.663	-0.045	-0.045	0.000	0.000	0.000	0.000
116	A	146	GLY	0	-0.001	0.012	35.455	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	147	THR	0	-0.018	0.002	31.278	0.002	0.002	0.000	0.000	0.000	0.000
118	A	148	ILE	0	0.010	-0.007	29.051	0.006	0.006	0.000	0.000	0.000	0.000
119	A	149	ASP	-1	-0.815	-0.901	27.273	0.169	0.169	0.000	0.000	0.000	0.000
120	A	150	VAL	0	0.038	0.008	29.469	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	151	SER	0	-0.018	-0.013	29.036	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	152	LYS	1	0.948	0.981	20.274	-0.232	-0.232	0.000	0.000	0.000	0.000
123	A	153	LEU	0	0.001	0.004	25.587	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	154	VAL	0	0.043	0.012	27.684	0.002	0.002	0.000	0.000	0.000	0.000
125	A	155	THR	0	-0.020	0.023	29.365	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	156	GLY	0	0.000	0.023	30.216	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	157	THR	0	-0.085	-0.077	25.352	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	158	VAL	0	-0.010	-0.008	26.322	0.002	0.002	0.000	0.000	0.000	0.000
129	A	159	LEU	0	-0.006	-0.011	26.048	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	160	ALA	0	0.037	0.008	26.624	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	161	VAL	0	0.008	0.005	28.261	0.020	0.020	0.000	0.000	0.000	0.000
132	A	162	PHE	0	0.076	0.042	30.860	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	163	GLY	0	0.059	0.006	32.487	0.017	0.017	0.000	0.000	0.000	0.000
134	A	164	SER	0	0.011	0.014	35.854	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	165	VAL	0	0.030	0.013	39.527	0.004	0.004	0.000	0.000	0.000	0.000
136	A	166	ARG	1	0.885	0.949	41.808	-0.051	-0.051	0.000	0.000	0.000	0.000
137	A	167	ASP	-1	-0.821	-0.908	44.607	0.039	0.039	0.000	0.000	0.000	0.000
138	A	168	ASP	-1	-0.859	-0.950	45.077	0.037	0.037	0.000	0.000	0.000	0.000
139	A	169	GLY	0	-0.019	0.012	46.165	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	170	LYS	1	0.831	0.917	41.502	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	171	PHE	0	0.035	0.017	35.420	0.002	0.002	0.000	0.000	0.000	0.000
142	A	172	LEU	0	-0.036	0.001	36.911	0.003	0.003	0.000	0.000	0.000	0.000
143	A	173	VAL	0	-0.042	-0.042	31.476	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	174	GLU	-1	-0.906	-0.964	32.886	0.099	0.099	0.000	0.000	0.000	0.000
145	A	175	ASP	-1	-0.836	-0.913	26.854	0.143	0.143	0.000	0.000	0.000	0.000
146	A	176	TYR	0	-0.001	0.006	25.163	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	177	CYS	0	-0.016	0.019	22.706	0.012	0.012	0.000	0.000	0.000	0.000
148	A	178	PHE	0	0.028	-0.014	21.101	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	179	ALA	0	0.021	-0.003	21.205	0.000	0.000	0.000	0.000	0.000	0.000
150	A	180	ASP	-1	-0.838	-0.900	15.295	-0.192	-0.192	0.000	0.000	0.000	0.000
151	A	181	LEU	0	-0.025	0.002	11.344	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	182	ALA	0	-0.048	-0.021	15.310	0.045	0.045	0.000	0.000	0.000	0.000
153	A	183	PRO	0	0.032	0.026	14.478	-0.096	-0.096	0.000	0.000	0.000	0.000
154	A	184	GLN	0	-0.012	-0.051	8.131	-0.213	-0.213	0.000	0.000	0.000	0.000
155	A	185	LYS	1	0.894	0.987	11.374	0.870	0.870	0.000	0.000	0.000	0.000
156	A	186	PRO	0	0.055	-0.004	7.996	-0.110	-0.110	0.000	0.000	0.000	0.000
157	A	187	ALA	0	0.006	0.017	7.961	0.409	0.409	0.000	0.000	0.000	0.000
158	A	188	PRO	0	-0.052	-0.014	9.136	-0.156	-0.156	0.000	0.000	0.000	0.000
159	A	189	PRO	0	0.004	0.004	9.539	-0.298	-0.298	0.000	0.000	0.000	0.000
160	A	190	LEU	0	0.001	-0.004	9.276	0.231	0.231	0.000	0.000	0.000	0.000
161	A	191	ASP	-1	-0.900	-0.953	11.138	-1.070	-1.070	0.000	0.000	0.000	0.000
162	A	192	THR	0	-0.074	-0.042	13.613	0.116	0.116	0.000	0.000	0.000	0.000
163	A	193	ASP	-1	-0.872	-0.914	10.327	-1.406	-1.406	0.000	0.000	0.000	0.000
164	A	194	ARG	1	0.877	0.959	11.188	1.406	1.406	0.000	0.000	0.000	0.000
165	A	195	PHE	0	0.012	0.014	11.255	-0.371	-0.371	0.000	0.000	0.000	0.000
166	A	196	VAL	0	0.002	0.012	12.433	0.155	0.155	0.000	0.000	0.000	0.000
167	A	197	LEU	0	0.024	0.010	13.461	-0.069	-0.069	0.000	0.000	0.000	0.000
168	A	198	LEU	0	-0.064	-0.025	13.291	0.025	0.025	0.000	0.000	0.000	0.000
169	A	199	VAL	0	0.052	0.005	16.527	0.057	0.057	0.000	0.000	0.000	0.000
170	A	200	SER	0	-0.021	-0.028	19.705	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	201	GLY	0	0.106	0.064	22.285	0.025	0.025	0.000	0.000	0.000	0.000
172	A	202	LEU	0	-0.045	-0.019	25.187	0.019	0.019	0.000	0.000	0.000	0.000
173	A	203	GLY	0	-0.009	0.006	27.263	0.017	0.017	0.000	0.000	0.000	0.000
174	A	204	LEU	0	-0.006	-0.004	30.201	0.015	0.015	0.000	0.000	0.000	0.000
175	A	205	GLY	0	0.011	-0.014	33.136	0.000	0.000	0.000	0.000	0.000	0.000
176	A	206	GLY	0	-0.072	-0.041	34.827	0.011	0.011	0.000	0.000	0.000	0.000
177	A	207	GLY	0	0.056	0.023	33.087	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	208	GLY	0	-0.016	0.006	33.594	0.007	0.007	0.000	0.000	0.000	0.000
179	A	209	GLY	0	0.019	-0.025	33.745	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	210	GLU	-1	-0.890	-0.939	29.921	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	211	SER	0	0.043	0.025	29.128	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	212	LEU	0	-0.038	0.003	29.238	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	213	LEU	0	0.054	0.051	30.116	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	214	GLY	0	0.071	0.040	27.264	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	215	THR	0	-0.010	-0.036	26.192	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	216	GLN	0	-0.101	-0.042	26.835	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	217	LEU	0	-0.006	-0.013	25.750	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	218	LEU	0	0.004	0.010	20.667	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	219	VAL	0	0.019	-0.005	23.321	-0.042	-0.042	0.000	0.000	0.000	0.000
190	A	220	ASP	-1	-0.841	-0.904	25.046	-0.248	-0.248	0.000	0.000	0.000	0.000
191	A	221	VAL	0	-0.001	0.006	20.479	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	222	VAL	0	-0.048	-0.029	19.687	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	223	THR	0	-0.119	-0.109	22.036	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	224	GLY	0	0.011	0.010	25.069	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	225	GLN	0	-0.084	-0.019	25.910	0.008	0.008	0.000	0.000	0.000	0.000
196	A	226	LEU	0	-0.016	0.004	24.265	0.023	0.023	0.000	0.000	0.000	0.000
197	A	227	GLY	0	0.025	0.005	24.679	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	228	ASP	-1	-0.738	-0.857	24.946	-0.143	-0.143	0.000	0.000	0.000	0.000
199	A	229	GLU	-1	-0.870	-0.978	24.375	-0.234	-0.234	0.000	0.000	0.000	0.000
200	A	230	GLY	0	-0.045	-0.008	21.645	-0.039	-0.039	0.000	0.000	0.000	0.000
201	A	231	GLU	-1	-0.878	-0.949	19.864	-0.352	-0.352	0.000	0.000	0.000	0.000
202	A	232	GLN	0	0.025	0.027	20.082	-0.067	-0.067	0.000	0.000	0.000	0.000
203	A	233	CYS	0	-0.047	-0.032	20.039	-0.049	-0.049	0.000	0.000	0.000	0.000
204	A	234	SER	0	0.013	0.010	15.552	-0.098	-0.098	0.000	0.000	0.000	0.000
205	A	235	ALA	0	0.027	0.023	17.229	-0.103	-0.103	0.000	0.000	0.000	0.000
206	A	236	ALA	0	-0.030	-0.010	19.127	-0.052	-0.052	0.000	0.000	0.000	0.000
207	A	237	HIS	0	-0.057	-0.085	15.653	-0.037	-0.037	0.000	0.000	0.000	0.000
208	A	238	VAL	0	-0.046	-0.020	15.950	-0.167	-0.167	0.000	0.000	0.000	0.000
209	A	239	SER	0	-0.045	-0.023	15.651	0.124	0.124	0.000	0.000	0.000	0.000
210	A	240	ARG	1	0.816	0.869	16.900	0.863	0.863	0.000	0.000	0.000	0.000
211	A	241	VAL	0	0.044	0.029	17.605	-0.064	-0.064	0.000	0.000	0.000	0.000
212	A	242	ILE	0	-0.028	-0.005	16.472	0.037	0.037	0.000	0.000	0.000	0.000
213	A	243	LEU	0	0.021	0.011	19.772	0.012	0.012	0.000	0.000	0.000	0.000
214	A	244	ALA	0	0.020	-0.029	20.410	0.010	0.010	0.000	0.000	0.000	0.000
215	A	245	GLY	0	0.027	0.007	22.399	0.033	0.033	0.000	0.000	0.000	0.000
216	A	246	ASN	0	-0.020	-0.007	25.706	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	247	LEU	0	0.052	0.029	25.629	0.001	0.001	0.000	0.000	0.000	0.000
218	A	248	LEU	0	0.005	0.019	29.099	0.014	0.014	0.000	0.000	0.000	0.000
219	A	249	SER	0	-0.013	-0.013	31.761	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	250	HIS	0	-0.054	-0.017	33.700	0.017	0.017	0.000	0.000	0.000	0.000
221	A	264	LEU	0	0.080	0.030	47.188	0.000	0.000	0.000	0.000	0.000	0.000
222	A	265	THR	0	0.014	-0.004	48.544	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	266	LYS	1	0.993	1.004	48.936	0.070	0.070	0.000	0.000	0.000	0.000
224	A	267	LYS	1	0.977	0.969	47.632	0.049	0.049	0.000	0.000	0.000	0.000
225	A	268	THR	0	0.037	0.028	43.673	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	269	GLN	0	-0.002	0.014	43.948	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	270	ALA	0	0.008	-0.001	44.020	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	271	ALA	0	0.027	0.022	41.738	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	272	SER	0	0.034	0.012	39.615	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	273	VAL	0	-0.046	-0.032	39.550	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	274	GLU	-1	-0.908	-0.955	39.664	-0.128	-0.128	0.000	0.000	0.000	0.000
232	A	275	ALA	0	0.006	-0.001	35.997	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	276	VAL	0	-0.003	-0.004	35.647	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	277	LYS	1	0.907	0.963	35.844	0.125	0.125	0.000	0.000	0.000	0.000
235	A	278	MET	0	0.017	0.012	34.520	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	279	LEU	0	0.024	0.019	29.691	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	280	ASP	-1	-0.762	-0.885	31.731	-0.247	-0.247	0.000	0.000	0.000	0.000
238	A	281	GLU	-1	-0.861	-0.950	33.159	-0.177	-0.177	0.000	0.000	0.000	0.000
239	A	282	ILE	0	-0.001	-0.003	28.131	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	283	LEU	0	0.003	-0.010	27.536	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	284	LEU	0	-0.065	0.028	29.541	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	285	GLN	0	-0.005	-0.005	29.529	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	286	LEU	0	0.007	0.009	23.982	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	287	SER	0	-0.014	-0.055	26.754	-0.031	-0.031	0.000	0.000	0.000	0.000
245	A	288	ALA	0	-0.061	-0.009	28.529	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	289	SER	0	-0.029	0.002	25.899	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	290	VAL	0	-0.033	-0.014	21.150	-0.036	-0.036	0.000	0.000	0.000	0.000
248	A	291	PRO	0	-0.040	-0.021	21.519	0.019	0.019	0.000	0.000	0.000	0.000
249	A	292	VAL	0	0.030	0.021	22.171	-0.040	-0.040	0.000	0.000	0.000	0.000
250	A	293	ASP	-1	-0.738	-0.798	21.068	-0.667	-0.667	0.000	0.000	0.000	0.000
251	A	294	VAL	0	0.021	0.002	23.267	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	295	MET	0	-0.106	-0.014	21.583	-0.027	-0.027	0.000	0.000	0.000	0.000
253	A	296	PRO	0	-0.002	0.005	25.641	0.021	0.021	0.000	0.000	0.000	0.000
254	A	297	GLY	0	0.066	0.004	27.347	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	298	GLU	-1	-0.965	-0.948	28.717	-0.138	-0.138	0.000	0.000	0.000	0.000
256	A	299	PHE	0	-0.031	-0.025	30.817	0.008	0.008	0.000	0.000	0.000	0.000
257	A	300	ASP	-1	-0.782	-0.858	30.226	-0.227	-0.227	0.000	0.000	0.000	0.000
258	A	301	PRO	0	-0.028	-0.047	33.798	0.004	0.004	0.000	0.000	0.000	0.000
259	A	302	THR	0	-0.028	-0.029	32.023	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	303	ASN	0	-0.067	-0.007	32.368	0.011	0.011	0.000	0.000	0.000	0.000
261	A	304	TYR	0	0.047	0.009	33.486	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	305	THR	0	-0.046	-0.015	32.850	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	306	LEU	0	0.084	0.046	26.273	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	307	PRO	0	0.012	-0.004	27.861	-0.017	-0.017	0.000	0.000	0.000	0.000
265	A	308	GLN	0	-0.012	-0.006	28.958	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	309	GLN	0	-0.025	-0.036	29.368	-0.043	-0.043	0.000	0.000	0.000	0.000
267	A	310	PRO	0	0.002	0.022	29.044	0.013	0.013	0.000	0.000	0.000	0.000
268	A	311	LEU	0	0.057	0.044	30.825	0.020	0.020	0.000	0.000	0.000	0.000
269	A	312	HIS	0	0.040	0.015	32.926	-0.014	-0.014	0.000	0.000	0.000	0.000
270	A	313	PRO	0	0.060	0.019	34.679	0.006	0.006	0.000	0.000	0.000	0.000
271	A	314	CYS	0	-0.091	-0.055	36.256	0.005	0.005	0.000	0.000	0.000	0.000
272	A	315	MET	0	-0.048	-0.013	35.254	0.009	0.009	0.000	0.000	0.000	0.000
273	A	316	PHE	0	0.009	0.010	31.976	0.004	0.004	0.000	0.000	0.000	0.000
274	A	317	PRO	0	-0.014	0.017	35.946	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	318	LEU	0	-0.002	-0.009	36.364	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	319	ALA	0	0.004	0.012	31.820	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	320	THR	0	-0.072	-0.059	33.288	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	321	ALA	0	-0.025	0.007	34.272	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	322	TYR	0	-0.043	-0.022	30.849	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	323	SER	0	-0.050	-0.026	30.689	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	324	THR	0	-0.036	-0.045	26.299	-0.020	-0.020	0.000	0.000	0.000	0.000
282	A	325	LEU	0	0.038	0.044	26.246	-0.035	-0.035	0.000	0.000	0.000	0.000
283	A	326	GLN	0	-0.048	-0.049	23.295	0.013	0.013	0.000	0.000	0.000	0.000
284	A	327	LEU	0	-0.027	-0.011	26.489	-0.019	-0.019	0.000	0.000	0.000	0.000
285	A	328	VAL	0	-0.039	-0.009	23.072	0.007	0.007	0.000	0.000	0.000	0.000
286	A	329	THR	0	-0.014	-0.032	24.825	0.021	0.021	0.000	0.000	0.000	0.000
287	A	330	ASN	0	-0.006	-0.024	24.877	-0.045	-0.045	0.000	0.000	0.000	0.000
288	A	331	PRO	0	0.004	0.007	22.425	-0.040	-0.040	0.000	0.000	0.000	0.000
289	A	332	TYR	0	-0.036	-0.011	19.722	-0.015	-0.015	0.000	0.000	0.000	0.000
290	A	333	GLN	0	0.020	-0.014	18.294	-0.077	-0.077	0.000	0.000	0.000	0.000
291	A	334	ALA	0	0.030	0.008	17.540	0.083	0.083	0.000	0.000	0.000	0.000
292	A	335	THR	0	-0.050	-0.016	14.486	-0.150	-0.150	0.000	0.000	0.000	0.000
293	A	336	ILE	0	0.011	0.006	13.809	0.153	0.153	0.000	0.000	0.000	0.000
294	A	337	ASP	-1	-0.825	-0.899	13.160	-1.465	-1.465	0.000	0.000	0.000	0.000
295	A	338	GLY	0	0.005	-0.002	12.804	-0.138	-0.138	0.000	0.000	0.000	0.000
296	A	339	VAL	0	-0.019	-0.017	8.730	-0.212	-0.212	0.000	0.000	0.000	0.000
297	A	340	ARG	1	0.894	0.935	11.177	1.709	1.709	0.000	0.000	0.000	0.000
298	A	341	PHE	0	0.056	0.018	10.761	-0.207	-0.207	0.000	0.000	0.000	0.000
299	A	342	LEU	0	-0.043	-0.038	13.762	0.149	0.149	0.000	0.000	0.000	0.000
300	A	343	GLY	0	0.047	0.016	15.504	-0.051	-0.051	0.000	0.000	0.000	0.000
301	A	344	THR	0	-0.004	0.010	17.979	0.026	0.026	0.000	0.000	0.000	0.000
302	A	345	SER	0	0.034	-0.005	20.786	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	346	GLY	0	-0.034	-0.002	21.976	0.033	0.033	0.000	0.000	0.000	0.000
304	A	347	GLN	0	0.059	0.014	22.958	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	348	ASN	0	0.012	-0.001	20.797	0.035	0.035	0.000	0.000	0.000	0.000
306	A	349	VAL	0	0.031	0.006	19.370	0.030	0.030	0.000	0.000	0.000	0.000
307	A	350	SER	0	0.014	-0.005	22.772	0.038	0.038	0.000	0.000	0.000	0.000
308	A	351	ASP	-1	-0.931	-0.962	25.586	-0.092	-0.092	0.000	0.000	0.000	0.000
309	A	352	ILE	0	-0.044	-0.025	22.862	0.020	0.020	0.000	0.000	0.000	0.000
310	A	353	PHE	0	0.027	0.013	23.835	0.021	0.021	0.000	0.000	0.000	0.000
311	A	354	ARG	1	0.957	0.989	26.031	0.071	0.071	0.000	0.000	0.000	0.000
312	A	355	TYR	0	-0.029	-0.012	29.298	0.009	0.009	0.000	0.000	0.000	0.000
313	A	356	SER	0	0.074	0.052	25.659	0.015	0.015	0.000	0.000	0.000	0.000
314	A	357	SER	0	-0.014	-0.016	27.132	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	358	MET	0	-0.075	-0.027	21.822	0.022	0.022	0.000	0.000	0.000	0.000
316	A	359	GLU	-1	-0.874	-0.923	22.380	0.148	0.148	0.000	0.000	0.000	0.000
317	A	360	ASP	-1	-0.849	-0.936	15.942	0.383	0.383	0.000	0.000	0.000	0.000
318	A	361	HIS	0	0.093	0.032	18.308	0.002	0.002	0.000	0.000	0.000	0.000
319	A	362	LEU	0	0.001	0.006	10.909	-0.065	-0.065	0.000	0.000	0.000	0.000
320	A	363	GLU	-1	-0.922	-0.963	14.753	0.321	0.321	0.000	0.000	0.000	0.000
321	A	364	ILE	0	-0.016	-0.011	16.722	-0.073	-0.073	0.000	0.000	0.000	0.000
322	A	365	LEU	0	-0.034	-0.016	13.888	-0.055	-0.055	0.000	0.000	0.000	0.000
323	A	366	GLU	-1	-0.831	-0.939	12.843	0.449	0.449	0.000	0.000	0.000	0.000
324	A	367	TRP	0	-0.038	-0.027	15.352	-0.062	-0.062	0.000	0.000	0.000	0.000
325	A	368	THR	0	-0.042	-0.037	18.173	-0.061	-0.061	0.000	0.000	0.000	0.000
326	A	369	LEU	0	-0.020	-0.009	12.055	-0.058	-0.058	0.000	0.000	0.000	0.000
327	A	370	ARG	1	0.815	0.915	11.023	-0.111	-0.111	0.000	0.000	0.000	0.000
328	A	371	VAL	0	-0.061	-0.009	17.231	0.009	0.009	0.000	0.000	0.000	0.000
329	A	372	ARG	1	0.923	0.959	18.585	0.439	0.439	0.000	0.000	0.000	0.000
330	A	373	HIS	1	0.841	0.912	20.059	0.238	0.238	0.000	0.000	0.000	0.000
331	A	374	ILE	0	0.055	0.039	19.534	0.043	0.043	0.000	0.000	0.000	0.000
332	A	375	SER	0	0.065	0.028	21.457	0.033	0.033	0.000	0.000	0.000	0.000
333	A	376	PRO	0	-0.033	-0.011	24.050	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	377	THR	0	0.067	0.010	26.896	0.014	0.014	0.000	0.000	0.000	0.000
335	A	378	ALA	0	-0.027	0.021	28.835	0.008	0.008	0.000	0.000	0.000	0.000
336	A	379	PRO	0	0.017	-0.010	30.453	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	380	ASP	-1	-0.812	-0.882	32.469	-0.182	-0.182	0.000	0.000	0.000	0.000
338	A	381	THR	0	-0.047	-0.071	33.541	0.006	0.006	0.000	0.000	0.000	0.000
339	A	382	LEU	0	-0.079	-0.014	34.107	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	383	GLY	0	0.092	0.024	33.132	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	384	CYS	0	-0.044	-0.022	32.573	0.018	0.018	0.000	0.000	0.000	0.000
342	A	385	TYR	0	0.015	-0.005	33.394	-0.011	-0.011	0.000	0.000	0.000	0.000
343	A	386	PRO	0	-0.006	0.009	31.599	0.010	0.010	0.000	0.000	0.000	0.000
344	A	387	PHE	0	0.014	0.019	29.177	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	388	TYR	0	-0.018	0.003	31.179	0.008	0.008	0.000	0.000	0.000	0.000
346	A	389	LYS	1	0.911	0.943	33.776	0.185	0.185	0.000	0.000	0.000	0.000
347	A	390	THR	0	0.025	0.023	27.844	0.008	0.008	0.000	0.000	0.000	0.000
348	A	391	ASP	-1	-0.836	-0.943	26.999	-0.255	-0.255	0.000	0.000	0.000	0.000
349	A	392	PRO	0	0.022	0.013	25.658	-0.026	-0.026	0.000	0.000	0.000	0.000
350	A	393	PHE	0	-0.076	-0.046	23.234	-0.043	-0.043	0.000	0.000	0.000	0.000
351	A	394	ILE	0	-0.002	0.024	22.342	0.015	0.015	0.000	0.000	0.000	0.000
352	A	395	PHE	0	-0.028	0.001	16.244	-0.016	-0.016	0.000	0.000	0.000	0.000
353	A	396	PRO	0	0.014	0.012	19.365	0.017	0.017	0.000	0.000	0.000	0.000
354	A	397	GLU	-1	-0.894	-0.952	15.423	-1.039	-1.039	0.000	0.000	0.000	0.000
355	A	398	CYS	0	-0.051	-0.030	11.013	0.129	0.129	0.000	0.000	0.000	0.000
356	A	399	PRO	0	-0.008	0.007	12.022	-0.171	-0.171	0.000	0.000	0.000	0.000
357	A	400	HIS	0	0.056	0.039	7.260	0.076	0.076	0.000	0.000	0.000	0.000
358	A	401	VAL	0	0.033	0.022	7.606	-0.425	-0.425	0.000	0.000	0.000	0.000
359	A	402	TYR	0	-0.028	-0.029	10.070	0.194	0.194	0.000	0.000	0.000	0.000
360	A	403	PHE	0	0.010	0.018	13.025	0.083	0.083	0.000	0.000	0.000	0.000
361	A	404	CYS	0	-0.055	-0.041	15.096	0.062	0.062	0.000	0.000	0.000	0.000
362	A	405	GLY	0	0.044	0.010	17.820	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	406	ASN	0	0.040	0.049	19.838	0.012	0.012	0.000	0.000	0.000	0.000
364	A	407	THR	0	-0.021	0.010	17.611	0.046	0.046	0.000	0.000	0.000	0.000
365	A	408	PRO	0	0.022	0.018	20.379	-0.017	-0.017	0.000	0.000	0.000	0.000
366	A	409	SER	0	-0.022	-0.034	18.251	0.038	0.038	0.000	0.000	0.000	0.000
367	A	410	PHE	0	0.048	0.024	9.847	-0.028	-0.028	0.000	0.000	0.000	0.000
368	A	411	GLY	0	0.057	0.019	12.552	0.130	0.130	0.000	0.000	0.000	0.000
369	A	412	SER	0	-0.067	-0.021	7.082	-0.143	-0.143	0.000	0.000	0.000	0.000
370	A	413	LYS	1	0.972	0.992	6.674	-0.482	-0.482	0.000	0.000	0.000	0.000
371	A	414	ILE	0	-0.008	0.025	1.968	-1.525	-2.617	9.070	-2.225	-5.753	0.018
372	A	415	ILE	0	-0.024	-0.010	5.942	0.870	0.870	0.000	0.000	0.000	0.000
373	A	416	ARG	1	0.926	0.937	4.012	0.148	0.296	-0.001	-0.012	-0.134	0.000
374	A	417	GLY	0	0.020	-0.016	7.644	0.265	0.265	0.000	0.000	0.000	0.000
375	A	418	PRO	0	-0.063	-0.006	11.056	0.000	0.000	0.000	0.000	0.000	0.000
376	A	419	GLU	-1	-0.840	-0.915	13.448	-0.364	-0.364	0.000	0.000	0.000	0.000
377	A	420	ASP	-1	-0.909	-0.974	8.717	-0.841	-0.841	0.000	0.000	0.000	0.000
378	A	421	GLN	0	0.012	0.041	8.599	-0.294	-0.294	0.000	0.000	0.000	0.000
379	A	422	THR	0	-0.085	-0.058	2.315	-0.697	-0.070	0.757	-0.356	-1.029	0.000
380	A	423	VAL	0	-0.025	0.001	5.534	-0.183	-0.183	0.000	0.000	0.000	0.000
381	A	424	LEU	0	-0.011	0.009	5.570	0.743	0.743	0.000	0.000	0.000	0.000
382	A	425	LEU	0	-0.017	-0.002	7.605	-0.059	-0.059	0.000	0.000	0.000	0.000
383	A	426	VAL	0	0.030	-0.015	9.353	0.035	0.035	0.000	0.000	0.000	0.000
384	A	427	THR	0	-0.028	-0.003	11.805	0.003	0.003	0.000	0.000	0.000	0.000
385	A	428	VAL	0	-0.031	-0.025	15.037	0.032	0.032	0.000	0.000	0.000	0.000
386	A	429	PRO	0	-0.033	-0.013	16.389	0.025	0.025	0.000	0.000	0.000	0.000
387	A	430	ASP	-1	-0.770	-0.904	19.306	-0.159	-0.159	0.000	0.000	0.000	0.000
388	A	431	PHE	0	-0.065	-0.033	21.616	0.028	0.028	0.000	0.000	0.000	0.000
389	A	432	SER	0	-0.013	0.019	23.531	0.027	0.027	0.000	0.000	0.000	0.000
390	A	433	ALA	0	0.004	-0.010	25.897	0.015	0.015	0.000	0.000	0.000	0.000
391	A	434	THR	0	-0.075	-0.025	21.242	0.020	0.020	0.000	0.000	0.000	0.000
392	A	435	GLN	0	0.013	0.009	22.911	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	436	THR	0	-0.018	-0.031	16.873	0.017	0.017	0.000	0.000	0.000	0.000
394	A	437	ALA	0	0.009	0.005	17.388	-0.014	-0.014	0.000	0.000	0.000	0.000
395	A	438	CYS	0	-0.069	-0.016	4.677	0.677	0.778	-0.002	-0.005	-0.094	0.000
396	A	439	LEU	0	-0.010	0.020	12.168	-0.047	-0.047	0.000	0.000	0.000	0.000
397	A	440	VAL	0	0.018	-0.016	7.422	-0.118	-0.118	0.000	0.000	0.000	0.000
398	A	441	ASN	0	0.019	0.019	7.143	-0.158	-0.158	0.000	0.000	0.000	0.000
399	A	442	LEU	0	0.035	-0.031	6.910	-0.922	-0.922	0.000	0.000	0.000	0.000
400	A	443	ARG	1	0.887	0.951	6.913	1.203	1.203	0.000	0.000	0.000	0.000
401	A	444	SER	0	-0.051	-0.029	3.452	-0.694	-0.224	0.013	-0.151	-0.331	0.000
402	A	445	LEU	0	-0.035	-0.017	2.213	-10.475	-7.504	5.472	-3.055	-5.388	-0.030
403	A	446	ALA	0	0.050	0.028	2.926	-2.528	-1.007	0.199	-0.824	-0.896	-0.009
404	A	448	GLN	0	0.070	-0.001	7.782	0.152	0.152	0.000	0.000	0.000	0.000
405	A	449	PRO	0	-0.048	-0.021	10.457	-0.102	-0.102	0.000	0.000	0.000	0.000
406	A	450	ILE	0	0.018	0.019	13.861	0.007	0.007	0.000	0.000	0.000	0.000
407	A	451	SER	0	0.030	0.006	17.022	0.002	0.002	0.000	0.000	0.000	0.000
408	A	452	PHE	0	-0.031	-0.007	20.142	0.003	0.003	0.000	0.000	0.000	0.000
409	A	453	SER	0	-0.004	-0.014	23.664	0.021	0.021	0.000	0.000	0.000	0.000
410	A	454	GLY	0	0.003	0.013	26.772	-0.009	-0.009	0.000	0.000	0.000	0.000
411	A	455	PHE	0	-0.023	-0.003	30.322	0.005	0.005	0.000	0.000	0.000	0.000
412	A	456	GLY	0	0.042	0.022	32.819	-0.011	-0.011	0.000	0.000	0.000	0.000
413	A	457	ALA	0	-0.107	-0.067	35.270	0.004	0.004	0.000	0.000	0.000	0.000
414	A	458	GLU	-1	-0.969	-0.990	35.239	0.074	0.074	0.000	0.000	0.000	0.000
415	A	459	ASP	-1	-0.843	-0.911	38.574	0.034	0.034	0.000	0.000	0.000	0.000
416	A	460	ASP	-1	-0.983	-0.966	35.576	0.087	0.087	0.000	0.000	0.000	0.000
417	A	461	ASP	-1	-0.933	-0.979	39.094	0.064	0.064	0.000	0.000	0.000	0.000
418	A	462	LEU	0	-0.118	-0.067	41.281	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	463	GLY	0	-0.008	0.005	39.967	0.004	0.004	0.000	0.000	0.000	0.000
420	A	464	GLY	0	-0.036	-0.016	41.057	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	465	LEU	0	-0.018	-0.009	42.216	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:HIS)