FMO DATABASE

FMODB ID: 17Y8Z

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	OptAll
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	-7055785.19073
FMO2-HF: Nuclear repulsion	6892918.139371
FMO2-HF: Total energy	-162867.051359
FMO2-MP2: Total energy	-163337.736745

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.
-14.096	-6.469	8.711	-5.308	-11.031	-0.015

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 : -0.017 / q_NPA : -0.018

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	-0.018	-0.016	3.869	-0.643	1.031	-0.021	-0.786	-0.868	0.000
4	A	0	GLY	0	-0.001	0.019	5.699	-1.113	-1.113	0.000	0.000	0.000	0.000
5	A	1	MET	0	0.012	0.008	7.715	-0.470	-0.470	0.000	0.000	0.000	0.000
6	A	2	PHE	0	0.020	0.010	9.554	0.050	0.050	0.000	0.000	0.000	0.000
7	A	3	SER	0	0.068	0.010	12.828	0.034	0.034	0.000	0.000	0.000	0.000
8	A	4	GLU	-1	-0.829	-0.880	9.506	0.014	0.014	0.000	0.000	0.000	0.000
9	A	5	GLN	0	-0.008	-0.010	11.510	0.043	0.043	0.000	0.000	0.000	0.000
10	A	6	ALA	0	-0.003	0.014	14.235	0.011	0.011	0.000	0.000	0.000	0.000
11	A	7	ALA	0	-0.002	-0.007	17.218	0.017	0.017	0.000	0.000	0.000	0.000
12	A	8	GLN	0	-0.103	-0.041	15.139	0.030	0.030	0.000	0.000	0.000	0.000
13	A	9	ARG	1	0.889	0.948	18.376	0.179	0.179	0.000	0.000	0.000	0.000
14	A	10	ALA	0	0.006	0.006	22.227	0.017	0.017	0.000	0.000	0.000	0.000
15	A	11	HIS	0	-0.044	-0.018	23.268	0.007	0.007	0.000	0.000	0.000	0.000
16	A	12	THR	0	-0.053	-0.059	27.596	0.002	0.002	0.000	0.000	0.000	0.000
17	A	13	LEU	0	-0.021	-0.008	29.157	0.005	0.005	0.000	0.000	0.000	0.000
18	A	14	LEU	0	-0.040	-0.017	30.793	0.008	0.008	0.000	0.000	0.000	0.000
19	A	15	SER	0	0.005	-0.001	34.013	0.010	0.010	0.000	0.000	0.000	0.000
20	A	16	PRO	0	-0.043	-0.026	36.709	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	17	PRO	0	0.020	0.009	37.964	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	18	SER	0	0.013	0.018	35.520	0.005	0.005	0.000	0.000	0.000	0.000
23	A	19	ALA	0	-0.018	-0.018	38.126	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	20	ASN	0	-0.044	-0.019	32.989	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	21	ASN	0	-0.005	-0.003	33.012	0.011	0.011	0.000	0.000	0.000	0.000
26	A	22	ALA	0	0.029	0.042	28.095	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	23	THR	0	-0.030	-0.036	29.310	0.006	0.006	0.000	0.000	0.000	0.000
28	A	24	PHE	0	-0.026	-0.009	23.984	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	25	ALA	0	-0.001	0.006	26.088	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	26	ARG	1	0.791	0.881	20.820	0.412	0.412	0.000	0.000	0.000	0.000
31	A	27	VAL	0	-0.019	0.005	17.713	0.002	0.002	0.000	0.000	0.000	0.000
32	A	28	PRO	0	-0.009	-0.024	20.624	0.005	0.005	0.000	0.000	0.000	0.000
33	A	29	VAL	0	0.019	0.028	19.685	-0.064	-0.064	0.000	0.000	0.000	0.000
34	A	30	ALA	0	-0.017	-0.007	21.135	0.016	0.016	0.000	0.000	0.000	0.000
35	A	31	THR	0	-0.065	-0.044	17.736	0.036	0.036	0.000	0.000	0.000	0.000
36	A	32	TYR	0	0.018	-0.001	17.981	-0.081	-0.081	0.000	0.000	0.000	0.000
37	A	33	THR	0	-0.051	-0.035	19.551	0.059	0.059	0.000	0.000	0.000	0.000
38	A	34	ASN	0	0.054	0.046	20.265	-0.072	-0.072	0.000	0.000	0.000	0.000
39	A	35	SER	0	0.019	-0.007	19.941	0.023	0.023	0.000	0.000	0.000	0.000
40	A	36	SER	0	0.009	-0.006	22.270	0.023	0.023	0.000	0.000	0.000	0.000
41	A	37	GLN	0	-0.004	-0.008	23.903	0.020	0.020	0.000	0.000	0.000	0.000
42	A	38	PRO	0	0.007	-0.002	24.416	0.034	0.034	0.000	0.000	0.000	0.000
43	A	39	PHE	0	-0.002	0.003	22.345	0.020	0.020	0.000	0.000	0.000	0.000
44	A	40	ARG	1	0.844	0.947	25.555	0.450	0.450	0.000	0.000	0.000	0.000
45	A	41	LEU	0	-0.046	-0.022	30.547	0.010	0.010	0.000	0.000	0.000	0.000
46	A	54	TYR	0	0.019	-0.011	32.125	0.007	0.007	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.034	0.020	33.191	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	56	THR	0	-0.034	-0.036	32.702	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	57	ARG	1	0.827	0.907	28.621	0.176	0.176	0.000	0.000	0.000	0.000
50	A	58	LEU	0	-0.035	0.005	29.586	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	59	ILE	0	-0.003	-0.003	31.263	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	60	GLN	0	-0.003	-0.002	27.247	0.008	0.008	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.013	-0.002	23.399	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	62	ARG	1	0.815	0.896	26.879	0.138	0.138	0.000	0.000	0.000	0.000
55	A	63	PRO	0	0.019	0.006	27.165	0.005	0.005	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.008	-0.010	22.763	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	65	LEU	0	-0.007	0.001	24.371	0.000	0.000	0.000	0.000	0.000	0.000
58	A	66	GLU	-1	-0.852	-0.942	26.258	-0.140	-0.140	0.000	0.000	0.000	0.000
59	A	67	ASN	0	-0.055	-0.026	24.168	0.002	0.002	0.000	0.000	0.000	0.000
60	A	68	ARG	1	0.717	0.812	17.070	0.459	0.459	0.000	0.000	0.000	0.000
61	A	69	ALA	0	0.051	0.011	23.674	0.022	0.022	0.000	0.000	0.000	0.000
62	A	70	GLN	0	-0.038	-0.020	26.828	0.013	0.013	0.000	0.000	0.000	0.000
63	A	71	GLN	0	-0.039	-0.001	19.719	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	72	HIS	0	-0.078	-0.035	23.223	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	73	TRP	0	-0.053	-0.049	24.428	0.013	0.013	0.000	0.000	0.000	0.000
66	A	74	GLY	0	0.004	0.017	27.272	0.010	0.010	0.000	0.000	0.000	0.000
67	A	75	SER	0	-0.022	-0.029	28.778	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.020	0.027	31.912	0.002	0.002	0.000	0.000	0.000	0.000
69	A	77	VAL	0	-0.010	-0.023	32.758	0.000	0.000	0.000	0.000	0.000	0.000
70	A	78	GLY	0	0.008	0.009	33.877	0.004	0.004	0.000	0.000	0.000	0.000
71	A	79	VAL	0	-0.017	0.000	32.960	0.005	0.005	0.000	0.000	0.000	0.000
72	A	80	LYS	1	0.819	0.912	35.480	0.077	0.077	0.000	0.000	0.000	0.000
73	A	81	LYS	1	0.899	0.935	37.454	0.123	0.123	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.043	-0.030	38.182	0.008	0.008	0.000	0.000	0.000	0.000
75	A	83	CYS	0	-0.073	-0.037	40.492	0.005	0.005	0.000	0.000	0.000	0.000
76	A	84	GLU	-1	-0.821	-0.894	40.635	-0.083	-0.083	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.031	0.015	41.035	0.003	0.003	0.000	0.000	0.000	0.000
78	A	86	GLN	0	-0.012	-0.018	43.056	0.007	0.007	0.000	0.000	0.000	0.000
79	A	87	PRO	0	-0.015	-0.030	44.304	0.002	0.002	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.837	-0.902	42.840	0.012	0.012	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.877	-0.930	40.876	-0.045	-0.045	0.000	0.000	0.000	0.000
82	A	90	LYS	1	0.768	0.874	37.572	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	91	CYS	0	-0.056	-0.020	36.847	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	92	CYS	0	-0.045	-0.043	31.450	0.000	0.000	0.000	0.000	0.000	0.000
85	A	93	VAL	0	0.032	0.038	33.895	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	94	VAL	0	-0.006	-0.008	29.942	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	95	GLY	0	0.043	0.012	31.503	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	96	THR	0	-0.041	-0.022	31.154	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	97	LEU	0	0.021	0.013	29.522	0.011	0.011	0.000	0.000	0.000	0.000
90	A	98	PHE	0	-0.028	-0.028	32.935	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.822	0.930	31.553	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	100	ALA	0	-0.039	-0.017	35.908	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	101	MET	0	0.029	0.033	39.241	0.004	0.004	0.000	0.000	0.000	0.000
94	A	124	SER	0	-0.036	-0.028	31.074	0.000	0.000	0.000	0.000	0.000	0.000
95	A	125	LYS	1	0.819	0.913	26.132	-0.103	-0.103	0.000	0.000	0.000	0.000
96	A	126	TYR	0	-0.050	-0.031	32.169	0.000	0.000	0.000	0.000	0.000	0.000
97	A	127	ILE	0	-0.019	0.013	30.436	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	128	HIS	0	-0.061	-0.048	34.077	0.002	0.002	0.000	0.000	0.000	0.000
99	A	129	PRO	0	-0.060	-0.034	36.026	0.004	0.004	0.000	0.000	0.000	0.000
100	A	130	ASP	-1	-0.890	-0.942	37.228	0.068	0.068	0.000	0.000	0.000	0.000
101	A	131	ASP	-1	-0.802	-0.887	34.617	0.015	0.015	0.000	0.000	0.000	0.000
102	A	132	GLU	-1	-0.822	-0.906	37.414	0.012	0.012	0.000	0.000	0.000	0.000
103	A	133	LEU	0	-0.008	-0.007	31.793	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	134	VAL	0	-0.050	-0.034	36.230	0.002	0.002	0.000	0.000	0.000	0.000
105	A	135	LEU	0	0.003	0.011	33.150	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	136	GLU	-1	-0.843	-0.928	35.802	-0.076	-0.076	0.000	0.000	0.000	0.000
107	A	137	ASP	-1	-0.732	-0.877	35.755	-0.114	-0.114	0.000	0.000	0.000	0.000
108	A	138	GLU	-1	-0.844	-0.908	36.473	-0.133	-0.133	0.000	0.000	0.000	0.000
109	A	139	LEU	0	-0.037	-0.008	39.614	0.002	0.002	0.000	0.000	0.000	0.000
110	A	140	GLN	0	-0.019	-0.011	41.712	0.004	0.004	0.000	0.000	0.000	0.000
111	A	141	ARG	1	0.840	0.920	39.528	0.059	0.059	0.000	0.000	0.000	0.000
112	A	142	ILE	0	0.002	0.014	38.884	0.005	0.005	0.000	0.000	0.000	0.000
113	A	143	LYS	1	0.840	0.896	39.265	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	144	LEU	0	0.000	0.006	33.868	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	145	LYS	1	0.813	0.908	37.885	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	146	GLY	0	0.014	0.019	35.981	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	147	THR	0	-0.018	-0.010	31.208	0.005	0.005	0.000	0.000	0.000	0.000
118	A	148	ILE	0	0.005	-0.008	29.333	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	149	ASP	-1	-0.817	-0.883	26.630	0.121	0.121	0.000	0.000	0.000	0.000
120	A	150	VAL	0	0.016	-0.007	28.968	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	151	SER	0	0.010	-0.005	29.084	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	152	LYS	1	0.796	0.904	20.505	-0.202	-0.202	0.000	0.000	0.000	0.000
123	A	153	LEU	0	0.003	0.013	25.537	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	154	VAL	0	0.019	0.014	27.709	0.004	0.004	0.000	0.000	0.000	0.000
125	A	155	THR	0	0.038	0.012	29.897	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	156	GLY	0	-0.001	0.014	30.829	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	157	THR	0	-0.046	-0.044	25.874	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	158	VAL	0	-0.047	-0.024	26.872	0.010	0.010	0.000	0.000	0.000	0.000
129	A	159	LEU	0	-0.018	-0.007	26.330	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	160	ALA	0	0.033	0.011	27.091	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	161	VAL	0	0.024	0.006	28.267	0.013	0.013	0.000	0.000	0.000	0.000
132	A	162	PHE	0	0.046	0.028	30.958	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	163	GLY	0	0.068	0.027	32.528	0.013	0.013	0.000	0.000	0.000	0.000
134	A	164	SER	0	-0.004	-0.003	35.850	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	165	VAL	0	0.026	0.031	39.575	0.004	0.004	0.000	0.000	0.000	0.000
136	A	166	ARG	1	0.790	0.867	42.342	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	167	ASP	-1	-0.787	-0.882	44.800	0.012	0.012	0.000	0.000	0.000	0.000
138	A	168	ASP	-1	-0.816	-0.905	44.763	0.011	0.011	0.000	0.000	0.000	0.000
139	A	169	GLY	0	-0.001	0.023	46.038	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	170	LYS	1	0.783	0.871	41.241	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	171	PHE	0	0.010	0.004	35.305	0.003	0.003	0.000	0.000	0.000	0.000
142	A	172	LEU	0	-0.042	-0.027	36.864	0.004	0.004	0.000	0.000	0.000	0.000
143	A	173	VAL	0	-0.005	-0.011	31.458	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	174	GLU	-1	-0.866	-0.935	32.988	0.034	0.034	0.000	0.000	0.000	0.000
145	A	175	ASP	-1	-0.792	-0.876	26.674	0.031	0.031	0.000	0.000	0.000	0.000
146	A	176	TYR	0	-0.036	-0.027	25.951	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	177	CYS	0	-0.011	0.022	22.858	0.004	0.004	0.000	0.000	0.000	0.000
148	A	178	PHE	0	0.038	0.004	21.318	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	179	ALA	0	-0.001	-0.009	21.295	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	180	ASP	-1	-0.797	-0.866	15.428	-0.427	-0.427	0.000	0.000	0.000	0.000
151	A	181	LEU	0	-0.021	-0.014	11.076	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	182	ALA	0	-0.021	0.000	15.105	0.041	0.041	0.000	0.000	0.000	0.000
153	A	183	PRO	0	0.025	0.013	14.496	-0.119	-0.119	0.000	0.000	0.000	0.000
154	A	184	GLN	0	-0.015	-0.027	8.304	-0.296	-0.296	0.000	0.000	0.000	0.000
155	A	185	LYS	1	0.880	0.946	12.033	0.923	0.923	0.000	0.000	0.000	0.000
156	A	186	PRO	0	0.056	0.014	8.065	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	187	ALA	0	0.010	0.019	8.339	0.413	0.413	0.000	0.000	0.000	0.000
158	A	188	PRO	0	-0.041	-0.012	9.894	-0.095	-0.095	0.000	0.000	0.000	0.000
159	A	189	PRO	0	0.006	0.001	9.839	-0.269	-0.269	0.000	0.000	0.000	0.000
160	A	190	LEU	0	-0.023	-0.018	10.077	0.171	0.171	0.000	0.000	0.000	0.000
161	A	191	ASP	-1	-0.935	-0.961	11.465	-0.974	-0.974	0.000	0.000	0.000	0.000
162	A	192	THR	0	-0.056	-0.026	14.235	0.139	0.139	0.000	0.000	0.000	0.000
163	A	193	ASP	-1	-0.833	-0.906	10.631	-1.009	-1.009	0.000	0.000	0.000	0.000
164	A	194	ARG	1	0.880	0.936	11.615	1.098	1.098	0.000	0.000	0.000	0.000
165	A	195	PHE	0	0.000	0.005	10.352	-0.299	-0.299	0.000	0.000	0.000	0.000
166	A	196	VAL	0	-0.015	-0.010	12.280	0.114	0.114	0.000	0.000	0.000	0.000
167	A	197	LEU	0	0.016	0.015	13.297	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	198	LEU	0	-0.039	-0.015	12.542	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	199	VAL	0	0.060	0.010	16.332	0.066	0.066	0.000	0.000	0.000	0.000
170	A	200	SER	0	-0.058	-0.022	19.608	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	201	GLY	0	0.101	0.056	22.306	0.024	0.024	0.000	0.000	0.000	0.000
172	A	202	LEU	0	-0.015	-0.016	24.515	0.015	0.015	0.000	0.000	0.000	0.000
173	A	203	GLY	0	-0.006	0.005	27.265	0.014	0.014	0.000	0.000	0.000	0.000
174	A	204	LEU	0	-0.024	-0.004	30.322	0.015	0.015	0.000	0.000	0.000	0.000
175	A	205	GLY	0	0.031	-0.007	32.941	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	206	GLY	0	-0.056	-0.024	34.692	0.008	0.008	0.000	0.000	0.000	0.000
177	A	207	GLY	0	0.033	0.030	32.748	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	208	GLY	0	-0.014	-0.010	33.666	0.011	0.011	0.000	0.000	0.000	0.000
179	A	209	GLY	0	-0.003	-0.022	33.870	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	210	GLU	-1	-0.805	-0.897	29.870	0.026	0.026	0.000	0.000	0.000	0.000
181	A	211	SER	0	0.047	0.027	29.221	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	212	LEU	0	-0.025	-0.001	29.293	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	213	LEU	0	0.022	0.027	30.375	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	214	GLY	0	0.080	0.031	26.890	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	215	THR	0	-0.040	-0.042	25.827	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	216	GLN	0	-0.084	-0.048	26.888	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	217	LEU	0	0.005	-0.004	25.902	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	218	LEU	0	-0.013	0.004	20.591	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	219	VAL	0	-0.002	-0.012	23.208	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	220	ASP	-1	-0.817	-0.902	25.494	-0.146	-0.146	0.000	0.000	0.000	0.000
191	A	221	VAL	0	-0.013	0.000	20.358	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	222	VAL	0	-0.026	-0.019	19.762	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	223	THR	0	-0.071	-0.044	22.263	-0.027	-0.027	0.000	0.000	0.000	0.000
194	A	224	GLY	0	0.015	0.016	24.983	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	225	GLN	0	-0.061	-0.020	25.884	0.010	0.010	0.000	0.000	0.000	0.000
196	A	226	LEU	0	-0.026	-0.003	25.049	0.021	0.021	0.000	0.000	0.000	0.000
197	A	227	GLY	0	0.046	0.021	24.627	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	228	ASP	-1	-0.736	-0.842	25.170	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	229	GLU	-1	-0.828	-0.946	24.600	-0.142	-0.142	0.000	0.000	0.000	0.000
200	A	230	GLY	0	-0.041	-0.028	21.549	-0.031	-0.031	0.000	0.000	0.000	0.000
201	A	231	GLU	-1	-0.878	-0.942	19.755	-0.136	-0.136	0.000	0.000	0.000	0.000
202	A	232	GLN	0	-0.021	-0.012	20.705	-0.048	-0.048	0.000	0.000	0.000	0.000
203	A	233	CYS	0	-0.049	-0.022	20.040	-0.039	-0.039	0.000	0.000	0.000	0.000
204	A	234	SER	0	0.008	0.020	15.811	-0.094	-0.094	0.000	0.000	0.000	0.000
205	A	235	ALA	0	0.045	0.013	17.488	-0.084	-0.084	0.000	0.000	0.000	0.000
206	A	236	ALA	0	-0.010	0.007	19.678	-0.044	-0.044	0.000	0.000	0.000	0.000
207	A	237	HIS	0	-0.021	-0.032	15.652	-0.036	-0.036	0.000	0.000	0.000	0.000
208	A	238	VAL	0	-0.026	-0.001	15.984	-0.151	-0.151	0.000	0.000	0.000	0.000
209	A	239	SER	0	-0.048	-0.029	16.027	0.110	0.110	0.000	0.000	0.000	0.000
210	A	240	ARG	1	0.816	0.860	17.252	0.713	0.713	0.000	0.000	0.000	0.000
211	A	241	VAL	0	0.041	0.023	17.584	-0.045	-0.045	0.000	0.000	0.000	0.000
212	A	242	ILE	0	-0.046	-0.013	16.432	0.005	0.005	0.000	0.000	0.000	0.000
213	A	243	LEU	0	0.019	0.013	19.782	0.023	0.023	0.000	0.000	0.000	0.000
214	A	244	ALA	0	0.040	-0.005	20.136	0.010	0.010	0.000	0.000	0.000	0.000
215	A	245	GLY	0	0.023	-0.002	22.258	0.029	0.029	0.000	0.000	0.000	0.000
216	A	246	ASN	0	-0.015	-0.010	25.572	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	247	LEU	0	-0.010	0.009	25.277	0.011	0.011	0.000	0.000	0.000	0.000
218	A	248	LEU	0	0.023	0.024	28.882	0.011	0.011	0.000	0.000	0.000	0.000
219	A	249	SER	0	-0.020	-0.016	31.579	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	250	HIS	0	-0.048	-0.013	33.726	0.013	0.013	0.000	0.000	0.000	0.000
221	A	264	LEU	0	0.066	0.031	47.026	0.000	0.000	0.000	0.000	0.000	0.000
222	A	265	THR	0	0.046	0.023	48.484	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	266	LYS	1	0.910	0.951	48.474	0.050	0.050	0.000	0.000	0.000	0.000
224	A	267	LYS	1	0.986	0.987	47.596	0.024	0.024	0.000	0.000	0.000	0.000
225	A	268	THR	0	0.057	0.017	43.440	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	269	GLN	0	0.026	0.016	43.667	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	270	ALA	0	-0.035	-0.016	44.178	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	271	ALA	0	0.046	0.023	41.444	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	272	SER	0	0.008	0.013	39.569	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	273	VAL	0	-0.006	-0.014	39.350	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	274	GLU	-1	-0.808	-0.897	39.755	-0.089	-0.089	0.000	0.000	0.000	0.000
232	A	275	ALA	0	0.019	0.016	35.929	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	276	VAL	0	-0.028	-0.018	35.437	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	277	LYS	1	0.763	0.870	35.876	0.082	0.082	0.000	0.000	0.000	0.000
235	A	278	MET	0	-0.007	-0.009	34.422	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	279	LEU	0	0.011	0.012	29.200	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	280	ASP	-1	-0.775	-0.890	31.776	-0.187	-0.187	0.000	0.000	0.000	0.000
238	A	281	GLU	-1	-0.837	-0.912	33.593	-0.116	-0.116	0.000	0.000	0.000	0.000
239	A	282	ILE	0	0.017	0.010	28.094	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	283	LEU	0	-0.014	-0.012	27.570	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	284	LEU	0	-0.030	0.001	29.713	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	285	GLN	0	-0.027	-0.015	29.626	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	286	LEU	0	0.009	0.018	23.857	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	287	SER	0	0.016	-0.013	26.679	-0.030	-0.030	0.000	0.000	0.000	0.000
245	A	288	ALA	0	-0.053	-0.005	28.435	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	289	SER	0	-0.048	-0.014	26.167	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	290	VAL	0	-0.017	-0.008	20.841	-0.030	-0.030	0.000	0.000	0.000	0.000
248	A	291	PRO	0	-0.034	-0.023	22.287	0.019	0.019	0.000	0.000	0.000	0.000
249	A	292	VAL	0	0.026	0.021	22.291	-0.037	-0.037	0.000	0.000	0.000	0.000
250	A	293	ASP	-1	-0.760	-0.805	20.626	-0.582	-0.582	0.000	0.000	0.000	0.000
251	A	294	VAL	0	0.020	-0.003	23.534	0.011	0.011	0.000	0.000	0.000	0.000
252	A	295	MET	0	-0.055	0.013	20.895	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	296	PRO	0	-0.014	0.001	25.707	0.023	0.023	0.000	0.000	0.000	0.000
254	A	297	GLY	0	0.065	0.021	27.102	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	298	GLU	-1	-0.957	-0.973	28.461	-0.105	-0.105	0.000	0.000	0.000	0.000
256	A	299	PHE	0	-0.018	-0.017	30.893	0.007	0.007	0.000	0.000	0.000	0.000
257	A	300	ASP	-1	-0.808	-0.886	29.949	-0.165	-0.165	0.000	0.000	0.000	0.000
258	A	301	PRO	0	-0.021	-0.038	33.302	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	302	THR	0	-0.035	-0.020	31.932	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	303	ASN	0	-0.053	-0.021	33.034	0.009	0.009	0.000	0.000	0.000	0.000
261	A	304	TYR	0	0.051	0.006	33.665	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	305	THR	0	-0.050	-0.013	33.119	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	306	LEU	0	0.077	0.031	26.092	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	307	PRO	0	0.014	0.009	28.574	-0.019	-0.019	0.000	0.000	0.000	0.000
265	A	308	GLN	0	-0.004	0.025	29.215	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	309	GLN	0	-0.005	-0.022	29.431	-0.033	-0.033	0.000	0.000	0.000	0.000
267	A	310	PRO	0	0.016	0.017	29.365	0.010	0.010	0.000	0.000	0.000	0.000
268	A	311	LEU	0	0.033	0.025	30.709	0.017	0.017	0.000	0.000	0.000	0.000
269	A	312	HIS	0	0.047	0.015	33.155	-0.014	-0.014	0.000	0.000	0.000	0.000
270	A	313	PRO	0	0.062	0.014	34.758	0.006	0.006	0.000	0.000	0.000	0.000
271	A	314	CYS	0	-0.057	-0.027	36.370	0.004	0.004	0.000	0.000	0.000	0.000
272	A	315	MET	0	-0.064	-0.015	34.452	0.009	0.009	0.000	0.000	0.000	0.000
273	A	316	PHE	0	0.016	0.006	32.155	0.004	0.004	0.000	0.000	0.000	0.000
274	A	317	PRO	0	-0.001	0.013	36.067	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	318	LEU	0	-0.031	-0.011	36.365	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	319	ALA	0	0.018	0.006	31.734	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	320	THR	0	-0.073	-0.067	33.207	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	321	ALA	0	-0.049	-0.005	34.819	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	322	TYR	0	-0.011	0.002	31.293	0.003	0.003	0.000	0.000	0.000	0.000
280	A	323	SER	0	-0.033	-0.023	31.127	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	324	THR	0	-0.020	-0.029	26.807	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	325	LEU	0	0.021	0.026	26.358	-0.031	-0.031	0.000	0.000	0.000	0.000
283	A	326	GLN	0	-0.041	-0.038	23.270	0.007	0.007	0.000	0.000	0.000	0.000
284	A	327	LEU	0	0.014	0.016	26.517	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	328	VAL	0	-0.061	-0.033	23.490	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	329	THR	0	-0.010	-0.043	25.144	0.022	0.022	0.000	0.000	0.000	0.000
287	A	330	ASN	0	-0.022	-0.024	24.827	-0.048	-0.048	0.000	0.000	0.000	0.000
288	A	331	PRO	0	0.000	-0.003	22.835	-0.032	-0.032	0.000	0.000	0.000	0.000
289	A	332	TYR	0	-0.015	-0.001	19.400	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	333	GLN	0	0.015	-0.016	18.512	-0.074	-0.074	0.000	0.000	0.000	0.000
291	A	334	ALA	0	0.009	0.013	17.547	0.079	0.079	0.000	0.000	0.000	0.000
292	A	335	THR	0	-0.037	-0.004	14.888	-0.141	-0.141	0.000	0.000	0.000	0.000
293	A	336	ILE	0	0.001	-0.014	14.084	0.167	0.167	0.000	0.000	0.000	0.000
294	A	337	ASP	-1	-0.750	-0.825	13.329	-1.192	-1.192	0.000	0.000	0.000	0.000
295	A	338	GLY	0	0.029	0.012	13.117	-0.108	-0.108	0.000	0.000	0.000	0.000
296	A	339	VAL	0	-0.011	-0.001	8.741	-0.114	-0.114	0.000	0.000	0.000	0.000
297	A	340	ARG	1	0.811	0.896	11.189	1.736	1.736	0.000	0.000	0.000	0.000
298	A	341	PHE	0	0.068	0.023	11.218	-0.162	-0.162	0.000	0.000	0.000	0.000
299	A	342	LEU	0	-0.046	-0.034	14.023	0.116	0.116	0.000	0.000	0.000	0.000
300	A	343	GLY	0	0.048	0.023	15.750	-0.045	-0.045	0.000	0.000	0.000	0.000
301	A	344	THR	0	-0.061	-0.041	18.318	0.018	0.018	0.000	0.000	0.000	0.000
302	A	345	SER	0	0.038	-0.018	20.681	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	346	GLY	0	0.045	0.023	22.037	0.031	0.031	0.000	0.000	0.000	0.000
304	A	347	GLN	0	0.048	0.037	23.056	0.000	0.000	0.000	0.000	0.000	0.000
305	A	348	ASN	0	-0.022	-0.001	20.926	0.030	0.030	0.000	0.000	0.000	0.000
306	A	349	VAL	0	0.047	0.019	19.365	0.019	0.019	0.000	0.000	0.000	0.000
307	A	350	SER	0	0.026	0.007	22.711	0.036	0.036	0.000	0.000	0.000	0.000
308	A	351	ASP	-1	-0.841	-0.908	25.671	-0.071	-0.071	0.000	0.000	0.000	0.000
309	A	352	ILE	0	-0.037	-0.019	23.172	0.009	0.009	0.000	0.000	0.000	0.000
310	A	353	PHE	0	0.003	0.004	23.733	0.016	0.016	0.000	0.000	0.000	0.000
311	A	354	ARG	1	0.843	0.902	26.037	0.075	0.075	0.000	0.000	0.000	0.000
312	A	355	TYR	0	-0.021	-0.007	29.102	0.010	0.010	0.000	0.000	0.000	0.000
313	A	356	SER	0	0.011	-0.010	26.004	0.010	0.010	0.000	0.000	0.000	0.000
314	A	357	SER	0	-0.002	-0.015	27.442	0.005	0.005	0.000	0.000	0.000	0.000
315	A	358	MET	0	-0.061	-0.006	21.885	0.030	0.030	0.000	0.000	0.000	0.000
316	A	359	GLU	-1	-0.831	-0.925	22.460	0.125	0.125	0.000	0.000	0.000	0.000
317	A	360	ASP	-1	-0.842	-0.920	15.709	0.395	0.395	0.000	0.000	0.000	0.000
318	A	361	HIS	0	0.052	0.013	18.519	-0.017	-0.017	0.000	0.000	0.000	0.000
319	A	362	LEU	0	0.002	0.007	10.742	-0.088	-0.088	0.000	0.000	0.000	0.000
320	A	363	GLU	-1	-0.819	-0.889	14.420	0.256	0.256	0.000	0.000	0.000	0.000
321	A	364	ILE	0	-0.037	-0.017	16.660	-0.081	-0.081	0.000	0.000	0.000	0.000
322	A	365	LEU	0	-0.012	-0.010	14.071	-0.047	-0.047	0.000	0.000	0.000	0.000
323	A	366	GLU	-1	-0.790	-0.884	12.809	0.102	0.102	0.000	0.000	0.000	0.000
324	A	367	TRP	0	0.020	-0.001	15.681	-0.087	-0.087	0.000	0.000	0.000	0.000
325	A	368	THR	0	-0.023	-0.015	19.006	-0.057	-0.057	0.000	0.000	0.000	0.000
326	A	369	LEU	0	-0.004	0.001	12.472	-0.051	-0.051	0.000	0.000	0.000	0.000
327	A	370	ARG	1	0.761	0.856	11.119	0.203	0.203	0.000	0.000	0.000	0.000
328	A	371	VAL	0	-0.007	-0.005	17.726	0.004	0.004	0.000	0.000	0.000	0.000
329	A	372	ARG	1	0.850	0.941	18.733	0.517	0.517	0.000	0.000	0.000	0.000
330	A	373	HIS	1	0.805	0.864	20.106	0.266	0.266	0.000	0.000	0.000	0.000
331	A	374	ILE	0	0.046	0.035	19.889	0.042	0.042	0.000	0.000	0.000	0.000
332	A	375	SER	0	0.067	0.030	21.849	0.036	0.036	0.000	0.000	0.000	0.000
333	A	376	PRO	0	-0.062	-0.015	24.282	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	377	THR	0	0.072	0.031	27.228	0.009	0.009	0.000	0.000	0.000	0.000
335	A	378	ALA	0	0.016	0.033	29.063	0.009	0.009	0.000	0.000	0.000	0.000
336	A	379	PRO	0	0.045	0.019	30.776	0.000	0.000	0.000	0.000	0.000	0.000
337	A	380	ASP	-1	-0.808	-0.885	32.434	-0.208	-0.208	0.000	0.000	0.000	0.000
338	A	381	THR	0	-0.051	-0.025	33.631	0.006	0.006	0.000	0.000	0.000	0.000
339	A	382	LEU	0	0.008	0.001	34.833	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	383	GLY	0	0.041	0.013	33.114	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	384	CYS	0	-0.011	0.008	33.195	0.015	0.015	0.000	0.000	0.000	0.000
342	A	385	TYR	0	0.046	-0.005	34.039	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	386	PRO	0	-0.032	-0.017	31.607	0.006	0.006	0.000	0.000	0.000	0.000
344	A	387	PHE	0	0.018	0.010	29.601	-0.019	-0.019	0.000	0.000	0.000	0.000
345	A	388	TYR	0	-0.038	0.010	31.663	0.009	0.009	0.000	0.000	0.000	0.000
346	A	389	LYS	1	0.866	0.918	34.414	0.201	0.201	0.000	0.000	0.000	0.000
347	A	390	THR	0	-0.009	0.008	28.485	0.006	0.006	0.000	0.000	0.000	0.000
348	A	391	ASP	-1	-0.778	-0.886	26.983	-0.289	-0.289	0.000	0.000	0.000	0.000
349	A	392	PRO	0	0.017	-0.003	26.194	-0.023	-0.023	0.000	0.000	0.000	0.000
350	A	393	PHE	0	-0.030	-0.022	23.443	-0.036	-0.036	0.000	0.000	0.000	0.000
351	A	394	ILE	0	-0.013	0.011	22.468	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	395	PHE	0	-0.011	0.007	16.810	-0.023	-0.023	0.000	0.000	0.000	0.000
353	A	396	PRO	0	0.009	0.005	19.782	0.000	0.000	0.000	0.000	0.000	0.000
354	A	397	GLU	-1	-0.787	-0.880	15.122	-1.155	-1.155	0.000	0.000	0.000	0.000
355	A	398	CYS	0	-0.050	-0.005	11.493	0.115	0.115	0.000	0.000	0.000	0.000
356	A	399	PRO	0	0.002	0.003	12.626	-0.117	-0.117	0.000	0.000	0.000	0.000
357	A	400	HIS	0	0.000	-0.008	8.090	-0.054	-0.054	0.000	0.000	0.000	0.000
358	A	401	VAL	0	0.022	0.016	8.117	-0.377	-0.377	0.000	0.000	0.000	0.000
359	A	402	TYR	0	-0.042	-0.034	10.330	0.181	0.181	0.000	0.000	0.000	0.000
360	A	403	PHE	0	0.009	-0.007	13.016	0.069	0.069	0.000	0.000	0.000	0.000
361	A	404	CYS	0	-0.039	-0.008	15.097	0.029	0.029	0.000	0.000	0.000	0.000
362	A	405	GLY	0	0.026	0.020	17.909	0.013	0.013	0.000	0.000	0.000	0.000
363	A	406	ASN	0	-0.012	-0.035	20.518	0.050	0.050	0.000	0.000	0.000	0.000
364	A	407	THR	0	0.005	0.025	17.940	0.026	0.026	0.000	0.000	0.000	0.000
365	A	408	PRO	0	0.002	-0.002	20.778	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	409	SER	0	-0.016	-0.020	18.195	0.044	0.044	0.000	0.000	0.000	0.000
367	A	410	PHE	0	0.018	0.006	10.158	-0.023	-0.023	0.000	0.000	0.000	0.000
368	A	411	GLY	0	0.020	0.012	12.493	0.116	0.116	0.000	0.000	0.000	0.000
369	A	412	SER	0	-0.043	-0.038	8.075	-0.286	-0.286	0.000	0.000	0.000	0.000
370	A	413	LYS	1	0.875	0.935	6.826	-0.036	-0.036	0.000	0.000	0.000	0.000
371	A	414	ILE	0	-0.013	0.013	2.122	-2.961	-1.753	4.960	-1.511	-4.657	0.014
372	A	415	ILE	0	-0.025	-0.007	5.911	0.691	0.691	0.000	0.000	0.000	0.000
373	A	416	ARG	1	0.814	0.873	4.330	2.021	2.139	-0.001	-0.005	-0.112	0.000
374	A	417	GLY	0	0.013	0.002	8.026	0.408	0.408	0.000	0.000	0.000	0.000
375	A	418	PRO	0	0.006	0.012	11.557	-0.056	-0.056	0.000	0.000	0.000	0.000
376	A	419	GLU	-1	-0.845	-0.878	13.959	-0.575	-0.575	0.000	0.000	0.000	0.000
377	A	420	ASP	-1	-0.861	-0.916	9.073	-1.869	-1.869	0.000	0.000	0.000	0.000
378	A	421	GLN	0	0.010	0.007	8.386	-0.547	-0.547	0.000	0.000	0.000	0.000
379	A	422	THR	0	-0.050	-0.040	2.400	-1.232	-0.523	0.354	-0.299	-0.764	-0.001
380	A	423	VAL	0	-0.005	0.006	5.788	-0.103	-0.103	0.000	0.000	0.000	0.000
381	A	424	LEU	0	0.007	0.016	5.139	0.576	0.576	0.000	0.000	0.000	0.000
382	A	425	LEU	0	-0.016	-0.001	7.702	0.011	0.011	0.000	0.000	0.000	0.000
383	A	426	VAL	0	0.014	-0.007	9.636	0.118	0.118	0.000	0.000	0.000	0.000
384	A	427	THR	0	0.024	0.018	12.176	-0.029	-0.029	0.000	0.000	0.000	0.000
385	A	428	VAL	0	-0.012	-0.009	15.263	0.053	0.053	0.000	0.000	0.000	0.000
386	A	429	PRO	0	-0.001	0.004	16.736	0.015	0.015	0.000	0.000	0.000	0.000
387	A	430	ASP	-1	-0.809	-0.910	19.615	-0.087	-0.087	0.000	0.000	0.000	0.000
388	A	431	PHE	0	-0.020	0.015	21.655	0.030	0.030	0.000	0.000	0.000	0.000
389	A	432	SER	0	-0.020	0.007	23.934	0.025	0.025	0.000	0.000	0.000	0.000
390	A	433	ALA	0	-0.003	-0.010	26.482	0.012	0.012	0.000	0.000	0.000	0.000
391	A	434	THR	0	-0.061	-0.053	21.553	0.023	0.023	0.000	0.000	0.000	0.000
392	A	435	GLN	0	-0.014	0.002	22.503	0.003	0.003	0.000	0.000	0.000	0.000
393	A	436	THR	0	-0.014	-0.006	17.242	0.020	0.020	0.000	0.000	0.000	0.000
394	A	437	ALA	0	0.001	0.011	17.488	-0.028	-0.028	0.000	0.000	0.000	0.000
395	A	438	CYS	0	-0.116	-0.051	4.545	0.637	0.753	-0.002	-0.006	-0.108	0.000
396	A	439	LEU	0	0.031	0.027	12.286	-0.069	-0.069	0.000	0.000	0.000	0.000
397	A	440	VAL	0	0.014	0.000	7.373	-0.060	-0.060	0.000	0.000	0.000	0.000
398	A	441	ASN	0	0.006	-0.010	7.110	0.008	0.008	0.000	0.000	0.000	0.000
399	A	442	LEU	0	-0.010	-0.030	6.966	-0.888	-0.888	0.000	0.000	0.000	0.000
400	A	443	ARG	1	0.815	0.893	7.272	0.624	0.624	0.000	0.000	0.000	0.000
401	A	444	SER	0	-0.059	-0.047	3.136	-0.322	0.133	0.034	-0.130	-0.359	0.000
402	A	445	LEU	0	-0.041	-0.023	2.519	-8.802	-5.813	3.380	-2.468	-3.901	-0.028
403	A	446	ALA	0	0.046	0.034	3.933	0.376	0.734	0.007	-0.103	-0.262	0.000
404	A	448	GLN	0	0.027	0.015	7.733	0.412	0.412	0.000	0.000	0.000	0.000
405	A	449	PRO	0	-0.004	0.001	10.395	-0.112	-0.112	0.000	0.000	0.000	0.000
406	A	450	ILE	0	-0.010	-0.014	13.694	0.034	0.034	0.000	0.000	0.000	0.000
407	A	451	SER	0	0.014	-0.013	17.033	-0.011	-0.011	0.000	0.000	0.000	0.000
408	A	452	PHE	0	-0.056	-0.018	20.082	0.000	0.000	0.000	0.000	0.000	0.000
409	A	453	SER	0	0.002	-0.001	23.905	0.015	0.015	0.000	0.000	0.000	0.000
410	A	454	GLY	0	-0.012	0.000	27.184	-0.008	-0.008	0.000	0.000	0.000	0.000
411	A	455	PHE	0	-0.032	-0.009	30.643	0.009	0.009	0.000	0.000	0.000	0.000
412	A	456	GLY	0	0.031	0.016	32.979	-0.011	-0.011	0.000	0.000	0.000	0.000
413	A	457	ALA	0	-0.076	-0.051	35.251	0.000	0.000	0.000	0.000	0.000	0.000
414	A	458	GLU	-1	-0.980	-0.990	34.351	0.123	0.123	0.000	0.000	0.000	0.000
415	A	459	ASP	-1	-0.889	-0.942	38.468	0.075	0.075	0.000	0.000	0.000	0.000
416	A	460	ASP	-1	-0.900	-0.954	35.822	0.145	0.145	0.000	0.000	0.000	0.000
417	A	461	ASP	-1	-0.993	-0.996	38.938	0.106	0.106	0.000	0.000	0.000	0.000
418	A	462	LEU	0	-0.075	-0.034	41.849	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	463	GLY	0	-0.035	-0.009	40.069	0.000	0.000	0.000	0.000	0.000	0.000
420	A	464	GLY	0	-0.026	-0.007	40.759	0.000	0.000	0.000	0.000	0.000	0.000
421	A	465	LEU	0	-0.042	-0.021	42.000	-0.004	-0.004	0.000	0.000	0.000	0.000

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