FMO DATABASE

FMODB ID: V5NJ1

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	OptHSide
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	-7052288.978837
FMO2-HF: Nuclear repulsion	6889424.628975
FMO2-HF: Total energy	-162864.349861
FMO2-MP2: Total energy	-163335.412704

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.
-17.716	-9.444	10.691	-6.833	-12.126	-0.023

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 : -0.031 / q_NPA : -0.024

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	-0.011	-0.019	3.834	-1.024	1.167	-0.029	-1.101	-1.061	-0.001
4	A	0	GLY	0	-0.032	0.008	5.698	-1.019	-1.019	0.000	0.000	0.000	0.000
5	A	1	MET	0	-0.018	0.016	7.438	-0.446	-0.446	0.000	0.000	0.000	0.000
6	A	2	PHE	0	0.048	0.015	9.189	0.102	0.102	0.000	0.000	0.000	0.000
7	A	3	SER	0	0.053	0.018	12.526	0.064	0.064	0.000	0.000	0.000	0.000
8	A	4	GLU	-1	-0.811	-0.876	9.717	-0.169	-0.169	0.000	0.000	0.000	0.000
9	A	5	GLN	0	0.019	-0.006	11.311	0.054	0.054	0.000	0.000	0.000	0.000
10	A	6	ALA	0	-0.011	0.003	14.229	0.031	0.031	0.000	0.000	0.000	0.000
11	A	7	ALA	0	0.029	0.011	17.110	0.029	0.029	0.000	0.000	0.000	0.000
12	A	8	GLN	0	-0.130	-0.049	15.117	0.044	0.044	0.000	0.000	0.000	0.000
13	A	9	ARG	1	0.906	0.953	18.412	0.274	0.274	0.000	0.000	0.000	0.000
14	A	10	ALA	0	-0.006	-0.010	22.129	0.005	0.005	0.000	0.000	0.000	0.000
15	A	11	HIS	0	-0.021	0.007	23.535	0.004	0.004	0.000	0.000	0.000	0.000
16	A	12	THR	0	-0.073	-0.066	27.496	0.004	0.004	0.000	0.000	0.000	0.000
17	A	13	LEU	0	0.000	-0.001	29.309	0.008	0.008	0.000	0.000	0.000	0.000
18	A	14	LEU	0	-0.045	0.000	31.208	0.007	0.007	0.000	0.000	0.000	0.000
19	A	15	SER	0	0.008	-0.010	34.026	0.012	0.012	0.000	0.000	0.000	0.000
20	A	16	PRO	0	-0.059	-0.022	36.778	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	17	PRO	0	0.013	0.002	38.127	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	18	SER	0	0.042	0.044	35.866	0.007	0.007	0.000	0.000	0.000	0.000
23	A	19	ALA	0	-0.045	-0.033	38.329	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	20	ASN	0	-0.043	-0.025	33.220	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	21	ASN	0	0.023	-0.008	33.303	0.003	0.003	0.000	0.000	0.000	0.000
26	A	22	ALA	0	0.021	0.039	28.223	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	23	THR	0	-0.005	-0.006	29.330	0.001	0.001	0.000	0.000	0.000	0.000
28	A	24	PHE	0	-0.011	-0.016	24.251	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	25	ALA	0	-0.036	-0.002	25.945	0.000	0.000	0.000	0.000	0.000	0.000
30	A	26	ARG	1	0.842	0.915	20.768	0.478	0.478	0.000	0.000	0.000	0.000
31	A	27	VAL	0	-0.014	0.015	17.580	0.005	0.005	0.000	0.000	0.000	0.000
32	A	28	PRO	0	-0.003	-0.023	19.924	0.018	0.018	0.000	0.000	0.000	0.000
33	A	29	VAL	0	0.009	0.029	19.561	-0.063	-0.063	0.000	0.000	0.000	0.000
34	A	30	ALA	0	-0.042	-0.035	21.111	0.030	0.030	0.000	0.000	0.000	0.000
35	A	31	THR	0	-0.047	-0.024	17.684	0.051	0.051	0.000	0.000	0.000	0.000
36	A	32	TYR	0	0.002	-0.021	17.932	-0.079	-0.079	0.000	0.000	0.000	0.000
37	A	33	THR	0	-0.041	-0.024	19.451	0.063	0.063	0.000	0.000	0.000	0.000
38	A	34	ASN	0	0.035	0.042	20.202	-0.062	-0.062	0.000	0.000	0.000	0.000
39	A	35	SER	0	-0.002	-0.027	20.221	0.003	0.003	0.000	0.000	0.000	0.000
40	A	36	SER	0	0.026	0.005	22.499	0.010	0.010	0.000	0.000	0.000	0.000
41	A	37	GLN	0	0.107	0.030	23.916	0.027	0.027	0.000	0.000	0.000	0.000
42	A	38	PRO	0	0.000	0.014	24.182	0.034	0.034	0.000	0.000	0.000	0.000
43	A	39	PHE	0	-0.025	-0.013	22.096	0.008	0.008	0.000	0.000	0.000	0.000
44	A	40	ARG	1	0.817	0.931	25.802	0.462	0.462	0.000	0.000	0.000	0.000
45	A	41	LEU	0	-0.048	-0.017	30.425	0.011	0.011	0.000	0.000	0.000	0.000
46	A	54	TYR	0	0.050	0.011	32.120	0.007	0.007	0.000	0.000	0.000	0.000
47	A	55	ALA	0	0.038	0.022	33.365	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	56	THR	0	0.022	-0.002	32.781	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	57	ARG	1	0.803	0.896	28.562	0.170	0.170	0.000	0.000	0.000	0.000
50	A	58	LEU	0	-0.024	0.001	29.888	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	59	ILE	0	-0.046	-0.018	31.410	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	60	GLN	0	0.022	0.017	26.745	0.007	0.007	0.000	0.000	0.000	0.000
53	A	61	MET	0	-0.031	-0.030	23.664	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	62	ARG	1	0.858	0.947	26.943	0.123	0.123	0.000	0.000	0.000	0.000
55	A	63	PRO	0	0.012	-0.001	27.220	0.005	0.005	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.037	-0.018	23.022	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	65	LEU	0	0.014	-0.008	24.591	0.005	0.005	0.000	0.000	0.000	0.000
58	A	66	GLU	-1	-0.868	-0.942	26.153	-0.109	-0.109	0.000	0.000	0.000	0.000
59	A	67	ASN	0	-0.058	-0.025	24.107	0.011	0.011	0.000	0.000	0.000	0.000
60	A	68	ARG	1	0.726	0.823	17.146	0.356	0.356	0.000	0.000	0.000	0.000
61	A	69	ALA	0	0.066	0.021	23.785	0.024	0.024	0.000	0.000	0.000	0.000
62	A	70	GLN	0	-0.052	-0.031	26.725	0.012	0.012	0.000	0.000	0.000	0.000
63	A	71	GLN	0	-0.024	0.004	19.787	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	72	HIS	0	-0.068	-0.030	22.740	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	73	TRP	0	-0.069	-0.046	24.598	0.013	0.013	0.000	0.000	0.000	0.000
66	A	74	GLY	0	-0.003	0.013	27.534	0.008	0.008	0.000	0.000	0.000	0.000
67	A	75	SER	0	-0.023	-0.033	29.239	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.009	0.014	31.978	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	77	VAL	0	0.007	0.002	33.132	0.001	0.001	0.000	0.000	0.000	0.000
70	A	78	GLY	0	0.010	0.012	33.510	0.004	0.004	0.000	0.000	0.000	0.000
71	A	79	VAL	0	-0.008	-0.015	32.866	0.003	0.003	0.000	0.000	0.000	0.000
72	A	80	LYS	1	0.865	0.951	35.405	0.048	0.048	0.000	0.000	0.000	0.000
73	A	81	LYS	1	0.853	0.909	37.578	0.104	0.104	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.029	-0.014	38.661	0.008	0.008	0.000	0.000	0.000	0.000
75	A	83	CYS	0	-0.063	-0.018	40.678	0.005	0.005	0.000	0.000	0.000	0.000
76	A	84	GLU	-1	-0.856	-0.918	40.969	-0.060	-0.060	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.001	0.017	41.742	0.003	0.003	0.000	0.000	0.000	0.000
78	A	86	GLN	0	-0.029	-0.026	43.373	0.004	0.004	0.000	0.000	0.000	0.000
79	A	87	PRO	0	-0.031	-0.035	44.727	0.004	0.004	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.830	-0.913	43.428	0.031	0.031	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.872	-0.920	40.991	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	90	LYS	1	0.754	0.859	37.533	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	91	CYS	0	-0.049	-0.017	36.617	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	92	CYS	0	-0.051	-0.037	31.350	0.002	0.002	0.000	0.000	0.000	0.000
85	A	93	VAL	0	0.028	0.039	34.018	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	94	VAL	0	-0.021	-0.022	30.026	0.001	0.001	0.000	0.000	0.000	0.000
87	A	95	GLY	0	0.039	-0.006	31.656	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	96	THR	0	-0.031	-0.006	31.140	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	97	LEU	0	0.023	0.022	29.745	0.011	0.011	0.000	0.000	0.000	0.000
90	A	98	PHE	0	-0.016	-0.023	33.190	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	99	LYS	1	0.840	0.944	30.962	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	100	ALA	0	-0.033	-0.017	36.285	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	101	MET	0	0.033	0.029	39.344	0.005	0.005	0.000	0.000	0.000	0.000
94	A	124	SER	0	-0.043	-0.036	31.590	0.001	0.001	0.000	0.000	0.000	0.000
95	A	125	LYS	1	0.834	0.932	25.966	-0.097	-0.097	0.000	0.000	0.000	0.000
96	A	126	TYR	0	-0.081	-0.056	31.975	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	127	ILE	0	-0.028	0.009	30.465	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	128	HIS	0	-0.071	-0.061	34.047	0.001	0.001	0.000	0.000	0.000	0.000
99	A	129	PRO	0	-0.063	-0.030	36.424	0.004	0.004	0.000	0.000	0.000	0.000
100	A	130	ASP	-1	-0.901	-0.945	37.179	0.078	0.078	0.000	0.000	0.000	0.000
101	A	131	ASP	-1	-0.832	-0.898	35.273	0.017	0.017	0.000	0.000	0.000	0.000
102	A	132	GLU	-1	-0.817	-0.918	37.833	0.023	0.023	0.000	0.000	0.000	0.000
103	A	133	LEU	0	-0.009	0.000	31.961	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	134	VAL	0	-0.048	-0.032	36.255	0.002	0.002	0.000	0.000	0.000	0.000
105	A	135	LEU	0	-0.005	-0.003	33.572	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	136	GLU	-1	-0.862	-0.948	36.235	-0.067	-0.067	0.000	0.000	0.000	0.000
107	A	137	ASP	-1	-0.787	-0.911	36.151	-0.091	-0.091	0.000	0.000	0.000	0.000
108	A	138	GLU	-1	-0.836	-0.905	36.454	-0.117	-0.117	0.000	0.000	0.000	0.000
109	A	139	LEU	0	-0.055	-0.023	39.472	0.002	0.002	0.000	0.000	0.000	0.000
110	A	140	GLN	0	0.032	0.024	42.690	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	141	ARG	1	0.861	0.925	39.954	0.050	0.050	0.000	0.000	0.000	0.000
112	A	142	ILE	0	-0.005	0.028	38.994	0.005	0.005	0.000	0.000	0.000	0.000
113	A	143	LYS	1	0.839	0.894	39.550	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	144	LEU	0	0.003	-0.001	34.154	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	145	LYS	1	0.856	0.919	38.022	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	146	GLY	0	0.003	0.016	35.733	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	147	THR	0	-0.025	-0.006	31.606	0.004	0.004	0.000	0.000	0.000	0.000
118	A	148	ILE	0	-0.002	-0.004	29.503	0.004	0.004	0.000	0.000	0.000	0.000
119	A	149	ASP	-1	-0.830	-0.899	27.244	0.136	0.136	0.000	0.000	0.000	0.000
120	A	150	VAL	0	0.043	0.007	29.829	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	151	SER	0	-0.003	-0.010	28.900	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	152	LYS	1	0.859	0.925	20.490	-0.230	-0.230	0.000	0.000	0.000	0.000
123	A	153	LEU	0	0.001	0.014	25.963	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	154	VAL	0	0.025	0.006	27.899	0.004	0.004	0.000	0.000	0.000	0.000
125	A	155	THR	0	0.003	-0.008	29.827	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	156	GLY	0	0.019	0.032	30.457	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	157	THR	0	-0.073	-0.051	25.952	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	158	VAL	0	-0.025	-0.023	26.661	0.004	0.004	0.000	0.000	0.000	0.000
129	A	159	LEU	0	-0.018	0.000	26.437	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	160	ALA	0	0.040	0.015	26.998	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	161	VAL	0	0.027	0.009	28.580	0.017	0.017	0.000	0.000	0.000	0.000
132	A	162	PHE	0	0.066	0.038	31.185	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	163	GLY	0	0.072	0.031	32.763	0.016	0.016	0.000	0.000	0.000	0.000
134	A	164	SER	0	-0.008	0.010	36.116	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	165	VAL	0	0.037	0.024	39.798	0.004	0.004	0.000	0.000	0.000	0.000
136	A	166	ARG	1	0.768	0.869	42.361	-0.030	-0.030	0.000	0.000	0.000	0.000
137	A	167	ASP	-1	-0.843	-0.912	44.896	0.025	0.025	0.000	0.000	0.000	0.000
138	A	168	ASP	-1	-0.804	-0.898	45.128	0.023	0.023	0.000	0.000	0.000	0.000
139	A	169	GLY	0	-0.013	0.013	46.502	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	170	LYS	1	0.816	0.894	41.785	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	171	PHE	0	0.014	0.000	35.626	0.002	0.002	0.000	0.000	0.000	0.000
142	A	172	LEU	0	-0.019	0.003	37.113	0.003	0.003	0.000	0.000	0.000	0.000
143	A	173	VAL	0	-0.044	-0.030	31.748	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	174	GLU	-1	-0.880	-0.949	33.118	0.063	0.063	0.000	0.000	0.000	0.000
145	A	175	ASP	-1	-0.826	-0.918	26.950	0.092	0.092	0.000	0.000	0.000	0.000
146	A	176	TYR	0	-0.021	-0.012	25.888	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	177	CYS	0	-0.002	0.026	22.972	0.007	0.007	0.000	0.000	0.000	0.000
148	A	178	PHE	0	0.040	-0.004	21.444	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	179	ALA	0	-0.012	-0.009	21.371	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	180	ASP	-1	-0.813	-0.912	15.584	-0.291	-0.291	0.000	0.000	0.000	0.000
151	A	181	LEU	0	-0.010	0.010	11.447	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	182	ALA	0	-0.052	-0.021	15.433	0.040	0.040	0.000	0.000	0.000	0.000
153	A	183	PRO	0	0.039	0.015	14.585	-0.103	-0.103	0.000	0.000	0.000	0.000
154	A	184	GLN	0	-0.021	-0.043	8.227	-0.252	-0.252	0.000	0.000	0.000	0.000
155	A	185	LYS	1	0.836	0.941	11.422	0.880	0.880	0.000	0.000	0.000	0.000
156	A	186	PRO	0	0.065	0.001	7.869	-0.073	-0.073	0.000	0.000	0.000	0.000
157	A	187	ALA	0	0.001	0.018	8.136	0.406	0.406	0.000	0.000	0.000	0.000
158	A	188	PRO	0	-0.046	-0.018	9.232	-0.164	-0.164	0.000	0.000	0.000	0.000
159	A	189	PRO	0	0.003	0.004	9.510	-0.260	-0.260	0.000	0.000	0.000	0.000
160	A	190	LEU	0	-0.010	-0.006	9.575	0.213	0.213	0.000	0.000	0.000	0.000
161	A	191	ASP	-1	-0.927	-0.961	11.154	-0.950	-0.950	0.000	0.000	0.000	0.000
162	A	192	THR	0	-0.057	-0.031	13.596	0.121	0.121	0.000	0.000	0.000	0.000
163	A	193	ASP	-1	-0.852	-0.916	10.400	-1.137	-1.137	0.000	0.000	0.000	0.000
164	A	194	ARG	1	0.905	0.967	11.274	1.240	1.240	0.000	0.000	0.000	0.000
165	A	195	PHE	0	0.026	0.017	10.602	-0.337	-0.337	0.000	0.000	0.000	0.000
166	A	196	VAL	0	-0.006	0.007	12.482	0.138	0.138	0.000	0.000	0.000	0.000
167	A	197	LEU	0	0.032	0.012	13.495	-0.055	-0.055	0.000	0.000	0.000	0.000
168	A	198	LEU	0	-0.055	-0.021	12.955	0.020	0.020	0.000	0.000	0.000	0.000
169	A	199	VAL	0	0.038	-0.001	16.538	0.060	0.060	0.000	0.000	0.000	0.000
170	A	200	SER	0	-0.053	-0.032	19.715	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	201	GLY	0	0.099	0.057	22.280	0.026	0.026	0.000	0.000	0.000	0.000
172	A	202	LEU	0	-0.048	-0.021	24.747	0.019	0.019	0.000	0.000	0.000	0.000
173	A	203	GLY	0	-0.005	0.010	27.272	0.017	0.017	0.000	0.000	0.000	0.000
174	A	204	LEU	0	-0.006	-0.005	30.209	0.015	0.015	0.000	0.000	0.000	0.000
175	A	205	GLY	0	0.015	-0.012	33.145	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	206	GLY	0	-0.070	-0.040	34.842	0.009	0.009	0.000	0.000	0.000	0.000
177	A	207	GLY	0	0.057	0.024	33.108	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	208	GLY	0	-0.018	0.005	33.620	0.008	0.008	0.000	0.000	0.000	0.000
179	A	209	GLY	0	0.015	-0.015	33.771	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	210	GLU	-1	-0.858	-0.915	29.875	-0.026	-0.026	0.000	0.000	0.000	0.000
181	A	211	SER	0	0.052	0.031	29.145	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	212	LEU	0	-0.040	-0.014	29.262	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	213	LEU	0	0.055	0.050	30.159	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	214	GLY	0	0.088	0.050	27.301	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	215	THR	0	-0.019	-0.036	26.241	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	216	GLN	0	-0.133	-0.069	26.882	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	217	LEU	0	0.005	-0.009	25.813	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	218	LEU	0	0.012	0.006	20.827	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	219	VAL	0	0.002	-0.009	23.382	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	220	ASP	-1	-0.823	-0.916	25.110	-0.203	-0.203	0.000	0.000	0.000	0.000
191	A	221	VAL	0	-0.011	0.003	20.325	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	222	VAL	0	-0.039	-0.024	19.627	-0.034	-0.034	0.000	0.000	0.000	0.000
193	A	223	THR	0	-0.093	-0.052	22.106	-0.021	-0.021	0.000	0.000	0.000	0.000
194	A	224	GLY	0	0.012	0.007	25.157	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	225	GLN	0	-0.087	-0.023	25.996	0.010	0.010	0.000	0.000	0.000	0.000
196	A	226	LEU	0	-0.013	0.004	24.697	0.020	0.020	0.000	0.000	0.000	0.000
197	A	227	GLY	0	0.027	0.010	24.776	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	228	ASP	-1	-0.744	-0.859	25.071	-0.092	-0.092	0.000	0.000	0.000	0.000
199	A	229	GLU	-1	-0.844	-0.956	24.457	-0.190	-0.190	0.000	0.000	0.000	0.000
200	A	230	GLY	0	-0.047	-0.015	21.565	-0.034	-0.034	0.000	0.000	0.000	0.000
201	A	231	GLU	-1	-0.860	-0.938	19.730	-0.254	-0.254	0.000	0.000	0.000	0.000
202	A	232	GLN	0	0.024	0.018	20.183	-0.061	-0.061	0.000	0.000	0.000	0.000
203	A	233	CYS	0	-0.043	-0.021	20.165	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	234	SER	0	-0.004	0.010	15.571	-0.096	-0.096	0.000	0.000	0.000	0.000
205	A	235	ALA	0	0.045	0.020	17.324	-0.093	-0.093	0.000	0.000	0.000	0.000
206	A	236	ALA	0	-0.028	-0.007	19.217	-0.052	-0.052	0.000	0.000	0.000	0.000
207	A	237	HIS	0	-0.061	-0.062	15.692	-0.034	-0.034	0.000	0.000	0.000	0.000
208	A	238	VAL	0	-0.074	-0.033	16.015	-0.151	-0.151	0.000	0.000	0.000	0.000
209	A	239	SER	0	-0.056	-0.048	15.714	0.113	0.113	0.000	0.000	0.000	0.000
210	A	240	ARG	1	0.822	0.866	16.987	0.784	0.784	0.000	0.000	0.000	0.000
211	A	241	VAL	0	0.033	0.021	17.642	-0.054	-0.054	0.000	0.000	0.000	0.000
212	A	242	ILE	0	-0.032	-0.002	16.422	0.032	0.032	0.000	0.000	0.000	0.000
213	A	243	LEU	0	0.023	0.013	19.777	0.016	0.016	0.000	0.000	0.000	0.000
214	A	244	ALA	0	0.013	-0.035	20.309	0.006	0.006	0.000	0.000	0.000	0.000
215	A	245	GLY	0	0.031	0.004	22.380	0.031	0.031	0.000	0.000	0.000	0.000
216	A	246	ASN	0	0.017	0.018	25.690	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	247	LEU	0	0.045	0.026	25.472	0.003	0.003	0.000	0.000	0.000	0.000
218	A	248	LEU	0	-0.002	0.024	29.096	0.014	0.014	0.000	0.000	0.000	0.000
219	A	249	SER	0	-0.010	-0.012	31.762	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	250	HIS	0	-0.046	-0.016	33.703	0.016	0.016	0.000	0.000	0.000	0.000
221	A	264	LEU	0	0.070	0.021	46.664	0.000	0.000	0.000	0.000	0.000	0.000
222	A	265	THR	0	0.025	0.004	48.550	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	266	LYS	1	0.951	0.984	48.938	0.065	0.065	0.000	0.000	0.000	0.000
224	A	267	LYS	1	1.006	0.989	47.715	0.039	0.039	0.000	0.000	0.000	0.000
225	A	268	THR	0	0.040	0.025	43.743	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	269	GLN	0	0.011	0.019	43.952	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	270	ALA	0	-0.011	-0.004	44.021	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	271	ALA	0	0.034	0.025	41.777	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	272	SER	0	0.029	0.012	39.662	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	273	VAL	0	-0.049	-0.037	39.553	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	274	GLU	-1	-0.836	-0.918	39.839	-0.116	-0.116	0.000	0.000	0.000	0.000
232	A	275	ALA	0	0.008	0.004	36.007	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	276	VAL	0	-0.008	-0.003	35.656	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	277	LYS	1	0.797	0.886	35.859	0.111	0.111	0.000	0.000	0.000	0.000
235	A	278	MET	0	0.007	0.007	34.669	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	279	LEU	0	0.029	0.022	29.231	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	280	ASP	-1	-0.789	-0.893	31.754	-0.223	-0.223	0.000	0.000	0.000	0.000
238	A	281	GLU	-1	-0.796	-0.905	33.190	-0.152	-0.152	0.000	0.000	0.000	0.000
239	A	282	ILE	0	-0.023	-0.012	28.317	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	283	LEU	0	-0.003	-0.013	27.521	-0.024	-0.024	0.000	0.000	0.000	0.000
241	A	284	LEU	0	-0.055	0.001	29.577	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	285	GLN	0	-0.007	-0.001	29.912	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	286	LEU	0	0.011	0.009	24.042	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	287	SER	0	0.005	-0.015	26.804	-0.031	-0.031	0.000	0.000	0.000	0.000
245	A	288	ALA	0	-0.072	-0.014	28.572	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	289	SER	0	-0.037	-0.013	26.163	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	290	VAL	0	-0.015	-0.014	20.987	-0.033	-0.033	0.000	0.000	0.000	0.000
248	A	291	PRO	0	-0.031	-0.020	21.795	0.018	0.018	0.000	0.000	0.000	0.000
249	A	292	VAL	0	0.019	0.016	22.263	-0.035	-0.035	0.000	0.000	0.000	0.000
250	A	293	ASP	-1	-0.776	-0.817	20.725	-0.635	-0.635	0.000	0.000	0.000	0.000
251	A	294	VAL	0	0.011	0.000	23.351	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	295	MET	0	-0.080	-0.007	21.291	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	296	PRO	0	0.000	0.003	25.713	0.022	0.022	0.000	0.000	0.000	0.000
254	A	297	GLY	0	0.041	0.010	27.322	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	298	GLU	-1	-0.969	-0.975	28.685	-0.129	-0.129	0.000	0.000	0.000	0.000
256	A	299	PHE	0	-0.028	-0.020	30.806	0.007	0.007	0.000	0.000	0.000	0.000
257	A	300	ASP	-1	-0.811	-0.884	30.422	-0.200	-0.200	0.000	0.000	0.000	0.000
258	A	301	PRO	0	-0.024	-0.042	33.773	0.003	0.003	0.000	0.000	0.000	0.000
259	A	302	THR	0	-0.035	-0.037	31.980	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	303	ASN	0	-0.060	-0.018	32.829	0.009	0.009	0.000	0.000	0.000	0.000
261	A	304	TYR	0	0.046	0.010	33.538	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	305	THR	0	-0.038	-0.015	32.962	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	306	LEU	0	0.052	0.033	26.327	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	307	PRO	0	0.040	0.019	28.417	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	308	GLN	0	-0.017	0.007	29.190	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	309	GLN	0	-0.029	-0.028	29.413	-0.034	-0.034	0.000	0.000	0.000	0.000
267	A	310	PRO	0	0.012	0.029	29.166	0.013	0.013	0.000	0.000	0.000	0.000
268	A	311	LEU	0	0.050	0.041	30.882	0.019	0.019	0.000	0.000	0.000	0.000
269	A	312	HIS	0	0.053	0.010	32.994	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	313	PRO	0	0.059	0.019	34.720	0.006	0.006	0.000	0.000	0.000	0.000
271	A	314	CYS	0	-0.076	-0.037	36.330	0.005	0.005	0.000	0.000	0.000	0.000
272	A	315	MET	0	-0.084	-0.024	34.852	0.009	0.009	0.000	0.000	0.000	0.000
273	A	316	PHE	0	0.017	0.005	32.092	0.004	0.004	0.000	0.000	0.000	0.000
274	A	317	PRO	0	0.003	0.019	35.973	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	318	LEU	0	-0.001	-0.005	36.421	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	319	ALA	0	0.015	0.013	31.793	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	320	THR	0	-0.064	-0.050	33.346	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	321	ALA	0	-0.032	0.004	34.354	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	322	TYR	0	-0.044	-0.023	30.986	0.004	0.004	0.000	0.000	0.000	0.000
280	A	323	SER	0	-0.044	-0.024	30.734	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	324	THR	0	-0.022	-0.037	26.559	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	325	LEU	0	0.027	0.039	26.325	-0.033	-0.033	0.000	0.000	0.000	0.000
283	A	326	GLN	0	-0.022	-0.035	23.309	0.009	0.009	0.000	0.000	0.000	0.000
284	A	327	LEU	0	-0.020	-0.007	26.561	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	328	VAL	0	-0.031	-0.007	23.031	0.006	0.006	0.000	0.000	0.000	0.000
286	A	329	THR	0	0.006	-0.022	24.767	0.022	0.022	0.000	0.000	0.000	0.000
287	A	330	ASN	0	-0.023	-0.026	24.840	-0.048	-0.048	0.000	0.000	0.000	0.000
288	A	331	PRO	0	0.038	0.016	22.535	-0.037	-0.037	0.000	0.000	0.000	0.000
289	A	332	TYR	0	-0.060	-0.023	19.406	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	333	GLN	0	0.007	-0.016	18.494	-0.083	-0.083	0.000	0.000	0.000	0.000
291	A	334	ALA	0	0.027	0.008	17.565	0.080	0.080	0.000	0.000	0.000	0.000
292	A	335	THR	0	-0.052	-0.021	14.561	-0.140	-0.140	0.000	0.000	0.000	0.000
293	A	336	ILE	0	0.014	0.006	13.808	0.146	0.146	0.000	0.000	0.000	0.000
294	A	337	ASP	-1	-0.763	-0.840	13.197	-1.305	-1.305	0.000	0.000	0.000	0.000
295	A	338	GLY	0	0.022	0.007	12.827	-0.124	-0.124	0.000	0.000	0.000	0.000
296	A	339	VAL	0	-0.012	-0.015	8.592	-0.201	-0.201	0.000	0.000	0.000	0.000
297	A	340	ARG	1	0.827	0.907	11.191	1.710	1.710	0.000	0.000	0.000	0.000
298	A	341	PHE	0	0.055	0.018	10.569	-0.187	-0.187	0.000	0.000	0.000	0.000
299	A	342	LEU	0	-0.042	-0.036	13.796	0.140	0.140	0.000	0.000	0.000	0.000
300	A	343	GLY	0	0.053	0.035	15.594	-0.052	-0.052	0.000	0.000	0.000	0.000
301	A	344	THR	0	-0.037	-0.036	18.025	0.016	0.016	0.000	0.000	0.000	0.000
302	A	345	SER	0	0.010	-0.017	20.764	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	346	GLY	0	-0.012	0.010	21.961	0.034	0.034	0.000	0.000	0.000	0.000
304	A	347	GLN	0	0.071	0.028	22.942	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	348	ASN	0	0.010	0.022	20.818	0.028	0.028	0.000	0.000	0.000	0.000
306	A	349	VAL	0	0.032	0.007	19.326	0.028	0.028	0.000	0.000	0.000	0.000
307	A	350	SER	0	0.022	0.002	22.754	0.035	0.035	0.000	0.000	0.000	0.000
308	A	351	ASP	-1	-0.851	-0.910	25.575	-0.086	-0.086	0.000	0.000	0.000	0.000
309	A	352	ILE	0	-0.027	-0.017	22.956	0.017	0.017	0.000	0.000	0.000	0.000
310	A	353	PHE	0	0.001	0.001	23.823	0.018	0.018	0.000	0.000	0.000	0.000
311	A	354	ARG	1	0.873	0.933	26.021	0.087	0.087	0.000	0.000	0.000	0.000
312	A	355	TYR	0	-0.013	-0.002	29.275	0.012	0.012	0.000	0.000	0.000	0.000
313	A	356	SER	0	0.046	0.018	25.940	0.013	0.013	0.000	0.000	0.000	0.000
314	A	357	SER	0	0.007	-0.001	27.143	0.002	0.002	0.000	0.000	0.000	0.000
315	A	358	MET	0	-0.092	-0.017	21.829	0.024	0.024	0.000	0.000	0.000	0.000
316	A	359	GLU	-1	-0.851	-0.937	22.524	0.122	0.122	0.000	0.000	0.000	0.000
317	A	360	ASP	-1	-0.838	-0.926	15.950	0.351	0.351	0.000	0.000	0.000	0.000
318	A	361	HIS	0	0.070	0.029	18.437	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	362	LEU	0	0.006	0.007	10.807	-0.067	-0.067	0.000	0.000	0.000	0.000
320	A	363	GLU	-1	-0.856	-0.914	14.740	0.254	0.254	0.000	0.000	0.000	0.000
321	A	364	ILE	0	-0.018	-0.010	16.713	-0.074	-0.074	0.000	0.000	0.000	0.000
322	A	365	LEU	0	-0.026	-0.014	13.916	-0.050	-0.050	0.000	0.000	0.000	0.000
323	A	366	GLU	-1	-0.782	-0.897	13.156	0.285	0.285	0.000	0.000	0.000	0.000
324	A	367	TRP	0	-0.024	-0.028	15.420	-0.070	-0.070	0.000	0.000	0.000	0.000
325	A	368	THR	0	0.050	0.020	19.040	-0.047	-0.047	0.000	0.000	0.000	0.000
326	A	369	LEU	0	-0.070	-0.030	12.293	-0.058	-0.058	0.000	0.000	0.000	0.000
327	A	370	ARG	1	0.788	0.897	11.292	0.033	0.033	0.000	0.000	0.000	0.000
328	A	371	VAL	0	-0.030	-0.003	17.674	0.008	0.008	0.000	0.000	0.000	0.000
329	A	372	ARG	1	0.877	0.944	19.002	0.464	0.464	0.000	0.000	0.000	0.000
330	A	373	HIS	1	0.833	0.870	20.263	0.257	0.257	0.000	0.000	0.000	0.000
331	A	374	ILE	0	0.020	0.027	19.828	0.041	0.041	0.000	0.000	0.000	0.000
332	A	375	SER	0	0.074	0.028	21.763	0.033	0.033	0.000	0.000	0.000	0.000
333	A	376	PRO	0	-0.041	0.001	24.226	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	377	THR	0	0.027	0.014	27.164	0.016	0.016	0.000	0.000	0.000	0.000
335	A	378	ALA	0	-0.002	0.020	29.160	0.009	0.009	0.000	0.000	0.000	0.000
336	A	379	PRO	0	0.046	0.014	30.760	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	380	ASP	-1	-0.821	-0.913	32.508	-0.198	-0.198	0.000	0.000	0.000	0.000
338	A	381	THR	0	-0.117	-0.070	33.816	0.007	0.007	0.000	0.000	0.000	0.000
339	A	382	LEU	0	0.022	0.014	34.400	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	383	GLY	0	0.088	0.036	33.243	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	384	CYS	0	-0.042	-0.006	32.871	0.019	0.019	0.000	0.000	0.000	0.000
342	A	385	TYR	0	0.034	-0.005	33.903	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	386	PRO	0	-0.020	-0.011	31.486	0.009	0.009	0.000	0.000	0.000	0.000
344	A	387	PHE	0	0.007	0.008	29.288	-0.018	-0.018	0.000	0.000	0.000	0.000
345	A	388	TYR	0	-0.030	0.009	31.271	0.007	0.007	0.000	0.000	0.000	0.000
346	A	389	LYS	1	0.912	0.949	34.070	0.191	0.191	0.000	0.000	0.000	0.000
347	A	390	THR	0	0.001	0.013	27.976	0.006	0.006	0.000	0.000	0.000	0.000
348	A	391	ASP	-1	-0.781	-0.884	27.332	-0.270	-0.270	0.000	0.000	0.000	0.000
349	A	392	PRO	0	0.039	0.012	25.928	-0.024	-0.024	0.000	0.000	0.000	0.000
350	A	393	PHE	0	-0.067	-0.039	23.537	-0.041	-0.041	0.000	0.000	0.000	0.000
351	A	394	ILE	0	0.000	0.022	22.594	0.011	0.011	0.000	0.000	0.000	0.000
352	A	395	PHE	0	-0.035	-0.004	16.738	-0.018	-0.018	0.000	0.000	0.000	0.000
353	A	396	PRO	0	0.023	0.015	19.422	0.015	0.015	0.000	0.000	0.000	0.000
354	A	397	GLU	-1	-0.782	-0.888	15.153	-1.110	-1.110	0.000	0.000	0.000	0.000
355	A	398	CYS	0	-0.040	-0.013	11.717	0.123	0.123	0.000	0.000	0.000	0.000
356	A	399	PRO	0	-0.014	0.004	12.268	-0.164	-0.164	0.000	0.000	0.000	0.000
357	A	400	HIS	0	0.021	0.016	7.935	-0.030	-0.030	0.000	0.000	0.000	0.000
358	A	401	VAL	0	0.024	0.024	7.920	-0.389	-0.389	0.000	0.000	0.000	0.000
359	A	402	TYR	0	-0.049	-0.046	10.104	0.187	0.187	0.000	0.000	0.000	0.000
360	A	403	PHE	0	0.012	-0.004	13.074	0.074	0.074	0.000	0.000	0.000	0.000
361	A	404	CYS	0	-0.024	-0.022	15.071	0.058	0.058	0.000	0.000	0.000	0.000
362	A	405	GLY	0	0.046	0.010	17.802	0.004	0.004	0.000	0.000	0.000	0.000
363	A	406	ASN	0	0.022	0.032	19.834	0.024	0.024	0.000	0.000	0.000	0.000
364	A	407	THR	0	-0.035	0.000	17.567	0.036	0.036	0.000	0.000	0.000	0.000
365	A	408	PRO	0	0.038	0.024	20.385	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	409	SER	0	-0.017	-0.029	18.079	0.038	0.038	0.000	0.000	0.000	0.000
367	A	410	PHE	0	0.025	0.006	9.795	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	411	GLY	0	0.045	0.022	12.571	0.122	0.122	0.000	0.000	0.000	0.000
369	A	412	SER	0	-0.052	-0.020	7.449	-0.266	-0.266	0.000	0.000	0.000	0.000
370	A	413	LYS	1	0.935	0.963	6.694	-0.195	-0.195	0.000	0.000	0.000	0.000
371	A	414	ILE	0	-0.011	0.021	2.130	-1.876	-1.787	5.765	-1.712	-4.141	0.012
372	A	415	ILE	0	-0.027	-0.007	5.904	0.800	0.800	0.000	0.000	0.000	0.000
373	A	416	ARG	1	0.831	0.873	4.198	1.098	1.216	-0.001	-0.007	-0.109	0.000
374	A	417	GLY	0	0.005	-0.006	7.972	0.296	0.296	0.000	0.000	0.000	0.000
375	A	418	PRO	0	-0.012	0.005	11.365	-0.027	-0.027	0.000	0.000	0.000	0.000
376	A	419	GLU	-1	-0.832	-0.867	13.599	-0.440	-0.440	0.000	0.000	0.000	0.000
377	A	420	ASP	-1	-0.841	-0.917	8.814	-1.494	-1.494	0.000	0.000	0.000	0.000
378	A	421	GLN	0	0.035	0.036	8.613	-0.253	-0.253	0.000	0.000	0.000	0.000
379	A	422	THR	0	-0.071	-0.046	2.170	-0.656	-0.011	0.973	-0.493	-1.125	0.003
380	A	423	VAL	0	-0.011	0.002	5.636	-0.087	-0.087	0.000	0.000	0.000	0.000
381	A	424	LEU	0	-0.007	0.011	5.397	0.633	0.633	0.000	0.000	0.000	0.000
382	A	425	LEU	0	-0.009	0.002	7.799	-0.011	-0.011	0.000	0.000	0.000	0.000
383	A	426	VAL	0	0.016	-0.023	9.337	0.037	0.037	0.000	0.000	0.000	0.000
384	A	427	THR	0	-0.002	-0.004	11.794	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	428	VAL	0	-0.031	-0.023	15.035	0.041	0.041	0.000	0.000	0.000	0.000
386	A	429	PRO	0	-0.005	0.002	16.352	0.019	0.019	0.000	0.000	0.000	0.000
387	A	430	ASP	-1	-0.826	-0.925	19.320	-0.139	-0.139	0.000	0.000	0.000	0.000
388	A	431	PHE	0	-0.029	-0.015	21.682	0.029	0.029	0.000	0.000	0.000	0.000
389	A	432	SER	0	0.003	0.026	23.549	0.027	0.027	0.000	0.000	0.000	0.000
390	A	433	ALA	0	0.000	-0.012	25.880	0.014	0.014	0.000	0.000	0.000	0.000
391	A	434	THR	0	-0.072	-0.039	21.178	0.015	0.015	0.000	0.000	0.000	0.000
392	A	435	GLN	0	-0.010	-0.009	22.945	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	436	THR	0	-0.033	-0.020	16.939	0.024	0.024	0.000	0.000	0.000	0.000
394	A	437	ALA	0	0.014	0.018	17.407	-0.018	-0.018	0.000	0.000	0.000	0.000
395	A	438	CYS	0	-0.118	-0.028	4.734	0.633	0.735	-0.002	-0.005	-0.095	0.000
396	A	439	LEU	0	0.026	0.034	12.205	-0.048	-0.048	0.000	0.000	0.000	0.000
397	A	440	VAL	0	-0.001	-0.016	7.444	-0.099	-0.099	0.000	0.000	0.000	0.000
398	A	441	ASN	0	0.006	-0.008	7.187	0.004	0.004	0.000	0.000	0.000	0.000
399	A	442	LEU	0	0.013	-0.034	6.966	-0.884	-0.884	0.000	0.000	0.000	0.000
400	A	443	ARG	1	0.833	0.912	6.968	0.780	0.780	0.000	0.000	0.000	0.000
401	A	444	SER	0	-0.078	-0.049	3.245	-0.336	0.118	0.024	-0.135	-0.343	0.000
402	A	445	LEU	0	-0.064	-0.026	2.497	-9.789	-6.656	3.755	-2.523	-4.364	-0.028
403	A	446	ALA	0	0.056	0.028	2.921	-2.717	-1.177	0.206	-0.857	-0.888	-0.009
404	A	448	GLN	0	0.060	-0.003	7.817	0.236	0.236	0.000	0.000	0.000	0.000
405	A	449	PRO	0	-0.020	-0.002	10.493	-0.110	-0.110	0.000	0.000	0.000	0.000
406	A	450	ILE	0	0.009	0.005	13.895	0.016	0.016	0.000	0.000	0.000	0.000
407	A	451	SER	0	0.011	-0.019	17.057	0.002	0.002	0.000	0.000	0.000	0.000
408	A	452	PHE	0	-0.026	-0.005	20.180	0.004	0.004	0.000	0.000	0.000	0.000
409	A	453	SER	0	0.008	-0.006	23.701	0.019	0.019	0.000	0.000	0.000	0.000
410	A	454	GLY	0	-0.001	0.012	26.814	-0.007	-0.007	0.000	0.000	0.000	0.000
411	A	455	PHE	0	-0.028	-0.009	30.364	0.004	0.004	0.000	0.000	0.000	0.000
412	A	456	GLY	0	0.040	0.021	32.866	-0.011	-0.011	0.000	0.000	0.000	0.000
413	A	457	ALA	0	-0.104	-0.065	35.316	0.004	0.004	0.000	0.000	0.000	0.000
414	A	458	GLU	-1	-0.956	-0.978	34.616	0.088	0.088	0.000	0.000	0.000	0.000
415	A	459	ASP	-1	-0.868	-0.919	38.626	0.047	0.047	0.000	0.000	0.000	0.000
416	A	460	ASP	-1	-0.998	-0.979	35.907	0.107	0.107	0.000	0.000	0.000	0.000
417	A	461	ASP	-1	-0.942	-0.996	39.153	0.079	0.079	0.000	0.000	0.000	0.000
418	A	462	LEU	0	-0.097	-0.043	41.808	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	463	GLY	0	0.005	0.004	40.025	0.003	0.003	0.000	0.000	0.000	0.000
420	A	464	GLY	0	-0.037	-0.017	41.114	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	465	LEU	0	-0.014	-0.006	42.272	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)