FMO DATABASE

FMODB ID: 52QGZ

Calculation Name: 4XVI-A-Xray372

Preferred Name: DNA polymerase nu

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4XVI

Chain ID: A

ChEMBL ID: CHEMBL2010628

UniProt ID: Q7Z5Q5

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

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	650
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14686366.416186
FMO2-HF: Nuclear repulsion	14429837.56046
FMO2-HF: Total energy	-256528.855726
FMO2-MP2: Total energy	-257275.744133

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:194:LYS)

Summations of interaction energy for fragment #1(A:194:LYS)

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.
13.892	19.119	0.418	-2.468	-3.176	0.009

Interaction energy analysis for fragmet #1(A:194:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.970 / q_NPA : 0.972

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	196	HIS	0	0.042	0.020	2.912	-1.508	3.156	0.413	-2.350	-2.727	0.009
4	A	197	PHE	0	0.023	-0.006	3.621	3.213	3.710	0.007	-0.103	-0.401	0.000
5	A	198	CYS	0	-0.022	0.004	4.575	-3.127	-3.128	-0.001	-0.011	0.013	0.000
6	A	199	ASP	-1	-0.793	-0.866	7.358	-16.317	-16.317	0.000	0.000	0.000	0.000
7	A	200	ILE	0	0.018	0.007	10.450	-0.405	-0.405	0.000	0.000	0.000	0.000
8	A	201	ARG	1	0.872	0.918	13.263	16.255	16.255	0.000	0.000	0.000	0.000
9	A	202	HIS	0	-0.017	-0.012	10.895	0.834	0.834	0.000	0.000	0.000	0.000
10	A	203	LEU	0	-0.041	0.001	10.940	-0.928	-0.928	0.000	0.000	0.000	0.000
11	A	204	ASP	-1	-0.749	-0.859	13.846	-17.685	-17.685	0.000	0.000	0.000	0.000
12	A	205	ASP	-1	-0.846	-0.940	17.060	-14.471	-14.471	0.000	0.000	0.000	0.000
13	A	206	TRP	0	-0.030	-0.019	14.106	0.236	0.236	0.000	0.000	0.000	0.000
14	A	207	ALA	0	0.040	0.020	14.381	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	208	LYS	1	0.773	0.890	16.228	15.786	15.786	0.000	0.000	0.000	0.000
16	A	209	SER	0	-0.026	-0.023	17.660	0.525	0.525	0.000	0.000	0.000	0.000
17	A	210	GLN	0	-0.053	-0.036	17.014	1.090	1.090	0.000	0.000	0.000	0.000
18	A	211	LEU	0	-0.015	-0.001	13.517	-0.088	-0.088	0.000	0.000	0.000	0.000
19	A	212	ILE	0	-0.002	-0.006	16.660	0.365	0.365	0.000	0.000	0.000	0.000
20	A	213	GLU	-1	-0.802	-0.866	20.118	-12.232	-12.232	0.000	0.000	0.000	0.000
21	A	214	MET	0	-0.021	-0.021	13.107	-0.236	-0.236	0.000	0.000	0.000	0.000
22	A	215	LEU	0	-0.040	-0.028	16.282	0.087	0.087	0.000	0.000	0.000	0.000
23	A	216	LYS	1	0.768	0.878	19.392	13.002	13.002	0.000	0.000	0.000	0.000
24	A	217	GLN	0	-0.071	-0.040	20.918	0.566	0.566	0.000	0.000	0.000	0.000
25	A	218	ALA	0	-0.034	0.002	18.554	-0.408	-0.408	0.000	0.000	0.000	0.000
26	A	219	ALA	0	0.005	0.004	19.611	0.787	0.787	0.000	0.000	0.000	0.000
27	A	220	ALA	0	-0.036	-0.033	19.662	0.683	0.683	0.000	0.000	0.000	0.000
28	A	221	LEU	0	0.011	0.012	16.945	-1.003	-1.003	0.000	0.000	0.000	0.000
29	A	222	VAL	0	-0.047	-0.021	15.600	0.681	0.681	0.000	0.000	0.000	0.000
30	A	223	ILE	0	-0.005	0.003	15.200	-0.996	-0.996	0.000	0.000	0.000	0.000
31	A	224	THR	0	0.029	0.011	14.485	0.810	0.810	0.000	0.000	0.000	0.000
32	A	225	VAL	0	-0.018	-0.004	15.808	-0.589	-0.589	0.000	0.000	0.000	0.000
33	A	226	MET	0	-0.014	-0.005	10.902	-0.346	-0.346	0.000	0.000	0.000	0.000
34	A	227	TYR	0	0.032	0.015	16.345	0.380	0.380	0.000	0.000	0.000	0.000
35	A	228	THR	0	0.006	-0.019	16.991	-0.557	-0.557	0.000	0.000	0.000	0.000
36	A	229	ASP	-1	-0.845	-0.870	17.639	-12.447	-12.447	0.000	0.000	0.000	0.000
37	A	230	GLY	0	0.010	0.019	15.202	-0.168	-0.168	0.000	0.000	0.000	0.000
38	A	231	SER	0	0.021	-0.020	15.023	-0.811	-0.811	0.000	0.000	0.000	0.000
39	A	232	THR	0	0.002	-0.023	14.494	-0.342	-0.342	0.000	0.000	0.000	0.000
40	A	233	GLN	0	-0.011	-0.007	17.789	0.046	0.046	0.000	0.000	0.000	0.000
41	A	234	LEU	0	-0.022	-0.008	15.964	0.342	0.342	0.000	0.000	0.000	0.000
42	A	235	GLY	0	0.011	0.028	19.962	0.209	0.209	0.000	0.000	0.000	0.000
43	A	236	ALA	0	0.050	0.006	20.058	-0.549	-0.549	0.000	0.000	0.000	0.000
44	A	237	ASP	-1	-0.860	-0.918	21.720	-11.596	-11.596	0.000	0.000	0.000	0.000
45	A	238	GLN	0	-0.005	-0.009	24.537	-0.239	-0.239	0.000	0.000	0.000	0.000
46	A	239	THR	0	-0.098	-0.056	26.877	0.303	0.303	0.000	0.000	0.000	0.000
47	A	240	PRO	0	0.013	0.042	23.015	0.119	0.119	0.000	0.000	0.000	0.000
48	A	241	VAL	0	-0.010	-0.015	25.050	0.346	0.346	0.000	0.000	0.000	0.000
49	A	242	SER	0	-0.050	-0.049	22.125	0.235	0.235	0.000	0.000	0.000	0.000
50	A	243	SER	0	0.025	0.008	22.559	0.146	0.146	0.000	0.000	0.000	0.000
51	A	244	VAL	0	-0.018	-0.027	20.070	-0.396	-0.396	0.000	0.000	0.000	0.000
52	A	245	ARG	1	0.860	0.933	14.471	14.999	14.999	0.000	0.000	0.000	0.000
53	A	246	GLY	0	0.075	0.020	15.514	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	247	ILE	0	-0.053	-0.016	15.572	0.383	0.383	0.000	0.000	0.000	0.000
55	A	248	VAL	0	-0.007	0.001	10.242	-0.803	-0.803	0.000	0.000	0.000	0.000
56	A	249	VAL	0	0.025	0.001	12.270	0.884	0.884	0.000	0.000	0.000	0.000
57	A	250	LEU	0	-0.012	-0.011	10.864	-1.457	-1.457	0.000	0.000	0.000	0.000
58	A	251	VAL	0	0.015	-0.001	12.453	1.453	1.453	0.000	0.000	0.000	0.000
59	A	252	LYS	1	0.820	0.911	14.185	18.138	18.138	0.000	0.000	0.000	0.000
60	A	253	ARG	1	0.968	0.961	14.695	17.652	17.652	0.000	0.000	0.000	0.000
61	A	254	GLN	0	0.015	0.005	15.359	1.715	1.715	0.000	0.000	0.000	0.000
62	A	255	ALA	0	-0.017	-0.018	17.755	-0.664	-0.664	0.000	0.000	0.000	0.000
63	A	256	GLU	-1	-0.779	-0.869	19.948	-15.049	-15.049	0.000	0.000	0.000	0.000
64	A	257	GLY	0	-0.054	-0.025	22.130	0.863	0.863	0.000	0.000	0.000	0.000
65	A	267	CYM	-1	-0.875	-0.911	20.059	-13.906	-13.906	0.000	0.000	0.000	0.000
66	A	268	GLY	0	-0.029	-0.016	18.957	0.141	0.141	0.000	0.000	0.000	0.000
67	A	269	PRO	0	-0.034	-0.032	14.528	-0.694	-0.694	0.000	0.000	0.000	0.000
68	A	270	VAL	0	0.025	0.018	13.270	0.998	0.998	0.000	0.000	0.000	0.000
69	A	271	LEU	0	-0.040	-0.023	10.890	-2.141	-2.141	0.000	0.000	0.000	0.000
70	A	272	GLU	-1	-0.772	-0.888	11.977	-18.814	-18.814	0.000	0.000	0.000	0.000
71	A	273	GLY	0	0.027	0.031	10.653	0.825	0.825	0.000	0.000	0.000	0.000
72	A	274	PHE	0	0.028	0.005	9.506	-3.816	-3.816	0.000	0.000	0.000	0.000
73	A	275	VAL	0	-0.027	0.002	7.672	-2.453	-2.453	0.000	0.000	0.000	0.000
74	A	276	SER	0	-0.066	-0.047	4.884	-8.727	-8.660	-0.001	-0.004	-0.061	0.000
75	A	277	ASP	-1	-0.815	-0.902	6.919	-21.790	-21.790	0.000	0.000	0.000	0.000
76	A	278	ASP	-1	-0.789	-0.883	8.340	-24.305	-24.305	0.000	0.000	0.000	0.000
77	A	279	PRO	0	0.010	0.018	8.268	-2.910	-2.910	0.000	0.000	0.000	0.000
78	A	280	CYS	0	-0.057	-0.020	7.218	2.198	2.198	0.000	0.000	0.000	0.000
79	A	281	ILE	0	0.004	0.005	7.926	-1.769	-1.769	0.000	0.000	0.000	0.000
80	A	282	TYR	0	-0.053	-0.058	9.582	0.515	0.515	0.000	0.000	0.000	0.000
81	A	283	ILE	0	0.044	0.019	11.312	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	284	GLN	0	-0.029	-0.004	14.912	-0.520	-0.520	0.000	0.000	0.000	0.000
83	A	285	ILE	0	-0.037	-0.018	16.784	0.338	0.338	0.000	0.000	0.000	0.000
84	A	286	GLU	-1	-0.850	-0.899	18.421	-12.858	-12.858	0.000	0.000	0.000	0.000
85	A	287	HIS	0	0.001	0.003	20.470	-0.423	-0.423	0.000	0.000	0.000	0.000
86	A	288	SER	0	0.002	-0.012	22.121	-0.186	-0.186	0.000	0.000	0.000	0.000
87	A	289	ALA	0	-0.027	-0.023	23.272	0.318	0.318	0.000	0.000	0.000	0.000
88	A	290	ILE	0	-0.002	0.004	26.004	0.383	0.383	0.000	0.000	0.000	0.000
89	A	291	TRP	0	0.013	0.020	24.777	-0.469	-0.469	0.000	0.000	0.000	0.000
90	A	292	ASP	-1	-0.792	-0.900	26.224	-10.477	-10.477	0.000	0.000	0.000	0.000
91	A	293	GLN	0	0.033	0.003	27.371	-0.137	-0.137	0.000	0.000	0.000	0.000
92	A	294	GLU	-1	-0.849	-0.910	21.565	-12.826	-12.826	0.000	0.000	0.000	0.000
93	A	295	GLN	0	-0.116	-0.060	22.159	-0.770	-0.770	0.000	0.000	0.000	0.000
94	A	296	GLU	-1	-0.864	-0.913	23.698	-10.024	-10.024	0.000	0.000	0.000	0.000
95	A	297	ALA	0	0.034	0.023	23.854	-0.125	-0.125	0.000	0.000	0.000	0.000
96	A	298	HIS	0	-0.049	-0.048	18.908	-0.706	-0.706	0.000	0.000	0.000	0.000
97	A	299	GLN	0	-0.025	-0.005	20.479	-0.091	-0.091	0.000	0.000	0.000	0.000
98	A	300	GLN	0	-0.018	-0.027	22.819	-0.238	-0.238	0.000	0.000	0.000	0.000
99	A	301	PHE	0	0.001	-0.005	16.255	-0.069	-0.069	0.000	0.000	0.000	0.000
100	A	302	ALA	0	0.018	0.000	18.887	-0.329	-0.329	0.000	0.000	0.000	0.000
101	A	303	ARG	1	0.813	0.893	19.845	10.070	10.070	0.000	0.000	0.000	0.000
102	A	304	ASN	0	-0.001	0.018	22.115	-0.108	-0.108	0.000	0.000	0.000	0.000
103	A	305	VAL	0	0.045	0.016	16.434	0.029	0.029	0.000	0.000	0.000	0.000
104	A	306	LEU	0	0.001	0.006	19.068	-0.056	-0.056	0.000	0.000	0.000	0.000
105	A	307	PHE	0	0.073	0.025	21.313	0.230	0.230	0.000	0.000	0.000	0.000
106	A	308	GLN	0	-0.026	-0.002	21.178	0.615	0.615	0.000	0.000	0.000	0.000
107	A	309	THR	0	-0.021	-0.023	19.467	-0.094	-0.094	0.000	0.000	0.000	0.000
108	A	310	MET	0	-0.066	-0.032	21.657	0.305	0.305	0.000	0.000	0.000	0.000
109	A	311	LYS	1	0.799	0.904	25.157	11.343	11.343	0.000	0.000	0.000	0.000
110	A	312	CYS	0	-0.048	-0.002	22.820	0.063	0.063	0.000	0.000	0.000	0.000
111	A	313	LYS	1	0.976	0.977	24.860	10.633	10.633	0.000	0.000	0.000	0.000
112	A	314	CYS	0	-0.009	0.021	22.252	0.023	0.023	0.000	0.000	0.000	0.000
113	A	315	PRO	0	-0.011	-0.012	23.268	0.141	0.141	0.000	0.000	0.000	0.000
114	A	316	VAL	0	0.059	0.031	20.695	-0.675	-0.675	0.000	0.000	0.000	0.000
115	A	317	ILE	0	-0.021	0.005	20.075	0.500	0.500	0.000	0.000	0.000	0.000
116	A	318	CYS	0	-0.053	-0.031	19.909	-0.447	-0.447	0.000	0.000	0.000	0.000
117	A	319	PHE	0	0.021	0.009	20.805	0.409	0.409	0.000	0.000	0.000	0.000
118	A	320	ASN	0	0.023	0.018	22.615	0.751	0.751	0.000	0.000	0.000	0.000
119	A	321	ALA	0	0.037	0.014	24.339	-0.101	-0.101	0.000	0.000	0.000	0.000
120	A	322	LYS	1	0.828	0.899	25.363	8.909	8.909	0.000	0.000	0.000	0.000
121	A	323	ASP	-1	-0.823	-0.909	25.076	-9.848	-9.848	0.000	0.000	0.000	0.000
122	A	324	PHE	0	0.026	0.017	20.039	-0.086	-0.086	0.000	0.000	0.000	0.000
123	A	325	VAL	0	0.047	0.023	23.440	-0.033	-0.033	0.000	0.000	0.000	0.000
124	A	326	ARG	1	0.724	0.849	26.362	9.591	9.591	0.000	0.000	0.000	0.000
125	A	327	ILE	0	-0.007	-0.006	21.908	0.118	0.118	0.000	0.000	0.000	0.000
126	A	328	VAL	0	0.017	0.009	22.096	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	329	LEU	0	-0.010	0.001	24.550	0.116	0.116	0.000	0.000	0.000	0.000
128	A	330	GLN	0	-0.057	-0.049	27.198	0.165	0.165	0.000	0.000	0.000	0.000
129	A	331	PHE	0	0.004	0.010	21.373	0.094	0.094	0.000	0.000	0.000	0.000
130	A	332	PHE	0	-0.017	-0.002	24.823	-0.030	-0.030	0.000	0.000	0.000	0.000
131	A	333	GLY	0	0.024	0.012	27.758	0.114	0.114	0.000	0.000	0.000	0.000
132	A	334	ASN	0	-0.060	-0.035	30.940	0.050	0.050	0.000	0.000	0.000	0.000
133	A	335	ASP	-1	-0.812	-0.889	28.699	-9.459	-9.459	0.000	0.000	0.000	0.000
134	A	336	GLY	0	-0.049	-0.036	30.716	-0.072	-0.072	0.000	0.000	0.000	0.000
135	A	337	SER	0	0.002	0.014	31.707	0.110	0.110	0.000	0.000	0.000	0.000
136	A	338	TRP	0	0.015	-0.021	33.330	-0.266	-0.266	0.000	0.000	0.000	0.000
137	A	339	LYS	1	0.852	0.926	33.993	7.093	7.093	0.000	0.000	0.000	0.000
138	A	340	HIS	0	-0.036	-0.002	30.424	0.165	0.165	0.000	0.000	0.000	0.000
139	A	341	VAL	0	0.004	-0.008	28.221	-0.318	-0.318	0.000	0.000	0.000	0.000
140	A	342	ALA	0	-0.035	-0.015	30.557	-0.054	-0.054	0.000	0.000	0.000	0.000
141	A	343	ASP	-1	-0.877	-0.945	32.360	-8.478	-8.478	0.000	0.000	0.000	0.000
142	A	344	PHE	0	-0.026	-0.009	23.919	-0.256	-0.256	0.000	0.000	0.000	0.000
143	A	345	ILE	0	-0.032	-0.029	28.639	0.230	0.230	0.000	0.000	0.000	0.000
144	A	346	GLY	0	0.009	0.020	25.474	-0.291	-0.291	0.000	0.000	0.000	0.000
145	A	347	LEU	0	-0.056	-0.046	24.698	0.401	0.401	0.000	0.000	0.000	0.000
146	A	348	ASP	-1	-0.757	-0.887	24.598	-10.802	-10.802	0.000	0.000	0.000	0.000
147	A	349	PRO	0	0.012	-0.001	23.492	0.392	0.392	0.000	0.000	0.000	0.000
148	A	350	ARG	1	0.871	0.914	26.786	10.311	10.311	0.000	0.000	0.000	0.000
149	A	351	ILE	0	-0.010	-0.018	28.611	0.379	0.379	0.000	0.000	0.000	0.000
150	A	352	ALA	0	0.001	0.002	29.491	0.296	0.296	0.000	0.000	0.000	0.000
151	A	353	ALA	0	0.032	0.013	29.751	0.256	0.256	0.000	0.000	0.000	0.000
152	A	354	TRP	0	-0.029	0.000	31.728	0.258	0.258	0.000	0.000	0.000	0.000
153	A	355	LEU	0	-0.040	-0.024	34.486	0.268	0.268	0.000	0.000	0.000	0.000
154	A	356	ILE	0	-0.006	-0.001	32.669	0.248	0.248	0.000	0.000	0.000	0.000
155	A	357	ASP	-1	-0.837	-0.878	35.533	-7.737	-7.737	0.000	0.000	0.000	0.000
156	A	358	PRO	0	-0.001	0.010	36.527	-0.059	-0.059	0.000	0.000	0.000	0.000
157	A	359	SER	0	-0.132	-0.092	38.570	0.129	0.129	0.000	0.000	0.000	0.000
158	A	360	ASP	-1	-0.832	-0.921	33.197	-8.575	-8.575	0.000	0.000	0.000	0.000
159	A	361	ALA	0	-0.014	-0.002	34.966	-0.115	-0.115	0.000	0.000	0.000	0.000
160	A	362	THR	0	-0.094	-0.038	31.243	-0.087	-0.087	0.000	0.000	0.000	0.000
161	A	363	PRO	0	0.120	0.088	29.187	-0.135	-0.135	0.000	0.000	0.000	0.000
162	A	364	SER	0	-0.063	-0.069	25.064	-0.314	-0.314	0.000	0.000	0.000	0.000
163	A	365	PHE	0	0.025	-0.006	17.766	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	366	GLU	-1	-0.877	-0.943	21.792	-12.487	-12.487	0.000	0.000	0.000	0.000
165	A	367	ASP	-1	-0.759	-0.849	23.132	-10.266	-10.266	0.000	0.000	0.000	0.000
166	A	368	LEU	0	-0.029	-0.023	25.310	0.227	0.227	0.000	0.000	0.000	0.000
167	A	369	VAL	0	0.009	-0.005	20.871	0.049	0.049	0.000	0.000	0.000	0.000
168	A	370	GLU	-1	-0.963	-0.974	24.293	-9.979	-9.979	0.000	0.000	0.000	0.000
169	A	371	LYS	1	0.837	0.924	26.912	9.055	9.055	0.000	0.000	0.000	0.000
170	A	372	TYR	0	-0.074	-0.052	27.718	0.399	0.399	0.000	0.000	0.000	0.000
171	A	373	CYS	0	-0.039	0.010	23.660	-0.055	-0.055	0.000	0.000	0.000	0.000
172	A	374	GLU	-1	-0.836	-0.899	25.996	-9.941	-9.941	0.000	0.000	0.000	0.000
173	A	375	LYS	1	0.872	0.904	24.993	9.847	9.847	0.000	0.000	0.000	0.000
174	A	376	SER	0	-0.080	-0.036	23.974	-0.332	-0.332	0.000	0.000	0.000	0.000
175	A	377	ILE	0	0.025	0.021	18.840	-0.411	-0.411	0.000	0.000	0.000	0.000
176	A	378	THR	0	-0.003	0.011	18.077	0.380	0.380	0.000	0.000	0.000	0.000
177	A	379	VAL	0	0.004	0.002	16.736	-0.909	-0.909	0.000	0.000	0.000	0.000
178	A	380	LYS	1	0.861	0.909	13.267	17.813	17.813	0.000	0.000	0.000	0.000
179	A	381	VAL	0	0.010	0.006	15.032	-0.969	-0.969	0.000	0.000	0.000	0.000
180	A	382	ASN	0	0.008	0.029	16.931	0.001	0.001	0.000	0.000	0.000	0.000
181	A	383	SER	0	-0.054	-0.021	13.723	-0.035	-0.035	0.000	0.000	0.000	0.000
182	A	384	THR	0	0.029	0.007	15.733	0.141	0.141	0.000	0.000	0.000	0.000
183	A	385	TYR	0	-0.034	-0.032	11.247	-0.607	-0.607	0.000	0.000	0.000	0.000
184	A	386	GLY	0	0.007	-0.001	15.717	0.487	0.487	0.000	0.000	0.000	0.000
185	A	387	ASN	0	-0.012	0.019	17.730	-0.073	-0.073	0.000	0.000	0.000	0.000
186	A	388	SER	0	-0.061	-0.037	13.231	-0.459	-0.459	0.000	0.000	0.000	0.000
187	A	389	SER	0	0.057	0.023	10.321	0.063	0.063	0.000	0.000	0.000	0.000
188	A	390	ARG	1	1.033	0.995	9.389	19.790	19.790	0.000	0.000	0.000	0.000
189	A	391	ASN	0	-0.024	-0.006	5.082	1.932	1.932	0.000	0.000	0.000	0.000
190	A	392	ILE	0	0.029	0.024	6.545	-1.218	-1.218	0.000	0.000	0.000	0.000
191	A	393	VAL	0	0.045	0.039	9.191	-0.081	-0.081	0.000	0.000	0.000	0.000
192	A	394	ASN	0	-0.012	-0.012	6.091	1.184	1.184	0.000	0.000	0.000	0.000
193	A	395	GLN	0	-0.007	-0.001	5.296	-0.700	-0.700	0.000	0.000	0.000	0.000
194	A	396	ASN	0	0.028	0.009	6.646	0.797	0.797	0.000	0.000	0.000	0.000
195	A	397	VAL	0	0.025	0.014	10.199	0.706	0.706	0.000	0.000	0.000	0.000
196	A	398	ARG	1	0.850	0.915	6.141	32.522	32.522	0.000	0.000	0.000	0.000
197	A	399	GLU	-1	-0.872	-0.953	8.929	-26.465	-26.465	0.000	0.000	0.000	0.000
198	A	400	ASN	0	0.007	0.003	11.483	1.398	1.398	0.000	0.000	0.000	0.000
199	A	401	LEU	0	0.008	0.001	11.684	0.998	0.998	0.000	0.000	0.000	0.000
200	A	402	LYS	1	0.851	0.927	9.868	26.164	26.164	0.000	0.000	0.000	0.000
201	A	403	THR	0	-0.002	0.000	14.831	0.825	0.825	0.000	0.000	0.000	0.000
202	A	404	LEU	0	-0.010	-0.001	17.131	0.876	0.876	0.000	0.000	0.000	0.000
203	A	405	TYR	0	-0.011	-0.002	17.985	0.627	0.627	0.000	0.000	0.000	0.000
204	A	406	ARG	1	0.831	0.911	18.262	15.533	15.533	0.000	0.000	0.000	0.000
205	A	407	LEU	0	0.078	0.030	21.380	0.554	0.554	0.000	0.000	0.000	0.000
206	A	408	THR	0	-0.028	-0.024	22.353	0.736	0.736	0.000	0.000	0.000	0.000
207	A	409	MET	0	-0.025	0.001	23.103	0.552	0.552	0.000	0.000	0.000	0.000
208	A	410	ASP	-1	-0.766	-0.888	24.907	-11.665	-11.665	0.000	0.000	0.000	0.000
209	A	411	LEU	0	-0.044	-0.017	26.576	0.530	0.530	0.000	0.000	0.000	0.000
210	A	412	CYS	0	-0.067	-0.037	27.626	0.455	0.455	0.000	0.000	0.000	0.000
211	A	413	SER	0	-0.070	-0.029	29.885	0.331	0.331	0.000	0.000	0.000	0.000
212	A	414	LYS	1	0.992	0.985	30.146	10.210	10.210	0.000	0.000	0.000	0.000
213	A	415	LEU	0	-0.022	-0.017	31.549	0.356	0.356	0.000	0.000	0.000	0.000
214	A	416	LYS	1	0.848	0.930	31.602	9.946	9.946	0.000	0.000	0.000	0.000
215	A	417	ASP	-1	-0.855	-0.914	35.307	-8.591	-8.591	0.000	0.000	0.000	0.000
216	A	418	TYR	0	-0.066	-0.040	36.158	0.227	0.227	0.000	0.000	0.000	0.000
217	A	419	GLY	0	-0.001	0.000	39.512	0.181	0.181	0.000	0.000	0.000	0.000
218	A	420	LEU	0	-0.043	-0.018	37.099	0.060	0.060	0.000	0.000	0.000	0.000
219	A	421	TRP	0	0.025	0.008	30.697	-0.158	-0.158	0.000	0.000	0.000	0.000
220	A	422	GLN	0	0.056	0.030	36.193	-0.307	-0.307	0.000	0.000	0.000	0.000
221	A	423	LEU	0	0.022	0.028	38.665	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	424	PHE	0	0.018	-0.013	29.194	-0.026	-0.026	0.000	0.000	0.000	0.000
223	A	425	ARG	1	0.927	0.959	32.144	9.055	9.055	0.000	0.000	0.000	0.000
224	A	426	THR	0	-0.019	-0.011	34.772	-0.111	-0.111	0.000	0.000	0.000	0.000
225	A	427	LEU	0	-0.033	-0.012	37.719	0.120	0.120	0.000	0.000	0.000	0.000
226	A	428	GLU	-1	-0.758	-0.850	34.831	-7.817	-7.817	0.000	0.000	0.000	0.000
227	A	429	LEU	0	0.001	0.003	29.590	-0.087	-0.087	0.000	0.000	0.000	0.000
228	A	430	PRO	0	0.038	0.017	32.148	-0.143	-0.143	0.000	0.000	0.000	0.000
229	A	431	LEU	0	0.005	-0.002	34.309	0.142	0.142	0.000	0.000	0.000	0.000
230	A	432	ILE	0	-0.019	0.001	28.597	0.046	0.046	0.000	0.000	0.000	0.000
231	A	433	PRO	0	0.054	0.027	30.816	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	434	ILE	0	0.002	0.017	31.916	0.118	0.118	0.000	0.000	0.000	0.000
233	A	435	LEU	0	-0.026	-0.020	33.323	0.158	0.158	0.000	0.000	0.000	0.000
234	A	436	ALA	0	0.001	0.010	30.009	0.073	0.073	0.000	0.000	0.000	0.000
235	A	437	VAL	0	0.022	0.023	31.907	0.027	0.027	0.000	0.000	0.000	0.000
236	A	438	MET	0	-0.025	0.007	34.490	0.217	0.217	0.000	0.000	0.000	0.000
237	A	439	GLU	-1	-0.743	-0.838	31.905	-8.610	-8.610	0.000	0.000	0.000	0.000
238	A	440	SER	0	-0.027	-0.013	31.803	-0.188	-0.188	0.000	0.000	0.000	0.000
239	A	441	HIS	0	-0.045	-0.027	33.901	-0.023	-0.023	0.000	0.000	0.000	0.000
240	A	442	ALA	0	-0.010	-0.002	37.705	-0.070	-0.070	0.000	0.000	0.000	0.000
241	A	443	ILE	0	0.026	0.027	40.135	0.100	0.100	0.000	0.000	0.000	0.000
242	A	444	GLN	0	0.030	0.008	43.925	-0.055	-0.055	0.000	0.000	0.000	0.000
243	A	445	VAL	0	-0.011	-0.017	46.024	0.081	0.081	0.000	0.000	0.000	0.000
244	A	446	ASN	0	-0.015	-0.013	48.368	-0.074	-0.074	0.000	0.000	0.000	0.000
245	A	447	LYS	1	0.838	0.904	48.050	5.855	5.855	0.000	0.000	0.000	0.000
246	A	448	GLU	-1	-0.781	-0.891	50.495	-5.499	-5.499	0.000	0.000	0.000	0.000
247	A	449	GLU	-1	-0.843	-0.876	53.933	-4.968	-4.968	0.000	0.000	0.000	0.000
248	A	450	MET	0	-0.030	-0.011	48.828	0.041	0.041	0.000	0.000	0.000	0.000
249	A	451	GLU	-1	-0.807	-0.889	52.424	-5.581	-5.581	0.000	0.000	0.000	0.000
250	A	452	LYS	1	0.845	0.903	54.670	5.190	5.190	0.000	0.000	0.000	0.000
251	A	453	THR	0	-0.005	-0.031	57.007	0.081	0.081	0.000	0.000	0.000	0.000
252	A	454	SER	0	-0.038	-0.040	54.216	0.073	0.073	0.000	0.000	0.000	0.000
253	A	455	ALA	0	0.023	0.014	56.608	0.026	0.026	0.000	0.000	0.000	0.000
254	A	456	LEU	0	-0.017	-0.014	59.541	0.072	0.072	0.000	0.000	0.000	0.000
255	A	457	LEU	0	-0.010	-0.004	57.465	0.065	0.065	0.000	0.000	0.000	0.000
256	A	458	GLY	0	0.017	0.001	60.020	0.026	0.026	0.000	0.000	0.000	0.000
257	A	459	ALA	0	-0.005	0.002	60.673	0.042	0.042	0.000	0.000	0.000	0.000
258	A	460	ARG	1	0.785	0.862	64.292	4.449	4.449	0.000	0.000	0.000	0.000
259	A	461	LEU	0	-0.024	-0.010	59.187	0.034	0.034	0.000	0.000	0.000	0.000
260	A	462	LYS	1	0.823	0.897	62.624	4.748	4.748	0.000	0.000	0.000	0.000
261	A	463	GLU	-1	-0.853	-0.908	65.467	-4.317	-4.317	0.000	0.000	0.000	0.000
262	A	464	LEU	0	0.015	0.011	65.211	0.035	0.035	0.000	0.000	0.000	0.000
263	A	465	GLU	-1	-0.827	-0.894	63.939	-4.677	-4.677	0.000	0.000	0.000	0.000
264	A	466	GLN	0	-0.012	0.003	67.032	0.012	0.012	0.000	0.000	0.000	0.000
265	A	467	GLU	-1	-0.804	-0.902	70.499	-4.239	-4.239	0.000	0.000	0.000	0.000
266	A	468	ALA	0	-0.006	-0.007	68.496	0.047	0.047	0.000	0.000	0.000	0.000
267	A	469	HIS	0	-0.024	-0.033	66.631	0.063	0.063	0.000	0.000	0.000	0.000
268	A	470	PHE	0	-0.003	0.015	71.516	0.040	0.040	0.000	0.000	0.000	0.000
269	A	471	VAL	0	0.002	-0.005	73.247	0.041	0.041	0.000	0.000	0.000	0.000
270	A	472	ALA	0	-0.043	-0.017	71.691	0.025	0.025	0.000	0.000	0.000	0.000
271	A	473	GLY	0	0.026	0.030	73.802	0.019	0.019	0.000	0.000	0.000	0.000
272	A	474	GLU	-1	-0.865	-0.931	70.641	-4.267	-4.267	0.000	0.000	0.000	0.000
273	A	475	ARG	1	0.864	0.933	66.046	4.467	4.467	0.000	0.000	0.000	0.000
274	A	476	PHE	0	0.016	0.019	65.428	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	477	LEU	0	0.012	-0.007	58.630	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	478	ILE	0	0.012	0.009	61.884	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	479	THR	0	0.024	0.012	57.708	0.019	0.019	0.000	0.000	0.000	0.000
278	A	480	SER	0	-0.022	-0.006	59.157	-0.083	-0.083	0.000	0.000	0.000	0.000
279	A	481	ASN	0	0.064	0.035	58.304	0.155	0.155	0.000	0.000	0.000	0.000
280	A	482	ASN	0	0.015	0.008	60.647	0.076	0.076	0.000	0.000	0.000	0.000
281	A	483	GLN	0	0.082	0.039	62.561	0.059	0.059	0.000	0.000	0.000	0.000
282	A	484	LEU	0	0.047	0.033	64.606	0.063	0.063	0.000	0.000	0.000	0.000
283	A	485	ARG	1	0.806	0.884	63.061	4.827	4.827	0.000	0.000	0.000	0.000
284	A	486	GLU	-1	-0.797	-0.883	66.722	-4.391	-4.391	0.000	0.000	0.000	0.000
285	A	487	ILE	0	-0.007	0.009	68.472	0.077	0.077	0.000	0.000	0.000	0.000
286	A	488	LEU	0	0.018	-0.003	68.058	0.066	0.066	0.000	0.000	0.000	0.000
287	A	489	PHE	0	-0.016	-0.025	67.752	0.047	0.047	0.000	0.000	0.000	0.000
288	A	490	GLY	0	0.085	0.050	71.448	0.048	0.048	0.000	0.000	0.000	0.000
289	A	491	LYS	1	0.732	0.854	72.845	4.186	4.186	0.000	0.000	0.000	0.000
290	A	492	LEU	0	-0.021	-0.022	73.761	0.059	0.059	0.000	0.000	0.000	0.000
291	A	493	LYS	1	0.837	0.930	75.212	4.038	4.038	0.000	0.000	0.000	0.000
292	A	494	LEU	0	0.055	0.018	73.405	0.036	0.036	0.000	0.000	0.000	0.000
293	A	495	HIS	0	-0.014	-0.007	72.824	0.014	0.014	0.000	0.000	0.000	0.000
294	A	496	LEU	0	-0.013	-0.006	74.916	0.014	0.014	0.000	0.000	0.000	0.000
295	A	497	LEU	0	0.031	0.037	78.318	0.061	0.061	0.000	0.000	0.000	0.000
296	A	498	SER	0	0.029	-0.013	79.783	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	499	GLN	0	0.076	0.057	75.907	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	500	ARG	1	0.887	0.944	75.868	3.740	3.740	0.000	0.000	0.000	0.000
299	A	501	ASN	0	-0.074	-0.047	74.159	-0.015	-0.015	0.000	0.000	0.000	0.000
300	A	502	SER	0	0.031	0.043	74.604	-0.030	-0.030	0.000	0.000	0.000	0.000
301	A	503	LEU	0	-0.016	-0.003	70.438	-0.072	-0.072	0.000	0.000	0.000	0.000
302	A	504	PRO	0	-0.016	-0.009	66.440	0.020	0.020	0.000	0.000	0.000	0.000
303	A	505	ARG	1	0.938	0.961	69.229	4.339	4.339	0.000	0.000	0.000	0.000
304	A	506	THR	0	0.023	0.001	71.172	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	507	GLY	0	0.038	0.007	69.407	0.011	0.011	0.000	0.000	0.000	0.000
306	A	508	LEU	0	-0.056	-0.026	63.448	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	509	GLN	0	0.013	0.016	61.614	-0.053	-0.053	0.000	0.000	0.000	0.000
308	A	510	LYS	1	0.964	0.986	66.446	4.512	4.512	0.000	0.000	0.000	0.000
309	A	511	TYR	0	0.005	0.002	67.597	0.075	0.075	0.000	0.000	0.000	0.000
310	A	512	PRO	0	0.032	0.021	67.191	-0.083	-0.083	0.000	0.000	0.000	0.000
311	A	513	SER	0	0.010	0.024	62.454	-0.017	-0.017	0.000	0.000	0.000	0.000
312	A	514	THR	0	0.020	-0.013	62.000	0.042	0.042	0.000	0.000	0.000	0.000
313	A	515	SER	0	-0.018	-0.017	62.190	-0.024	-0.024	0.000	0.000	0.000	0.000
314	A	516	GLU	-1	-0.857	-0.944	62.626	-4.748	-4.748	0.000	0.000	0.000	0.000
315	A	517	ALA	0	0.021	0.024	64.447	0.071	0.071	0.000	0.000	0.000	0.000
316	A	518	VAL	0	-0.009	-0.007	66.431	0.076	0.076	0.000	0.000	0.000	0.000
317	A	519	LEU	0	0.000	-0.009	65.462	0.059	0.059	0.000	0.000	0.000	0.000
318	A	520	ASN	0	-0.008	-0.011	67.080	0.117	0.117	0.000	0.000	0.000	0.000
319	A	521	ALA	0	0.007	0.016	70.291	0.059	0.059	0.000	0.000	0.000	0.000
320	A	522	LEU	0	-0.016	-0.023	71.193	0.057	0.057	0.000	0.000	0.000	0.000
321	A	523	ARG	1	0.871	0.938	70.139	4.296	4.296	0.000	0.000	0.000	0.000
322	A	524	ASP	-1	-0.873	-0.921	74.023	-3.969	-3.969	0.000	0.000	0.000	0.000
323	A	525	LEU	0	-0.088	-0.046	76.828	0.050	0.050	0.000	0.000	0.000	0.000
324	A	526	HIS	0	0.032	0.009	74.883	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	527	PRO	0	0.057	0.034	75.012	-0.045	-0.045	0.000	0.000	0.000	0.000
326	A	528	LEU	0	-0.003	0.004	69.355	-0.058	-0.058	0.000	0.000	0.000	0.000
327	A	529	PRO	0	-0.006	-0.014	69.223	-0.078	-0.078	0.000	0.000	0.000	0.000
328	A	530	LYS	1	0.948	0.982	68.523	4.221	4.221	0.000	0.000	0.000	0.000
329	A	531	ILE	0	-0.011	0.006	68.367	-0.064	-0.064	0.000	0.000	0.000	0.000
330	A	532	ILE	0	0.024	0.007	64.290	-0.083	-0.083	0.000	0.000	0.000	0.000
331	A	533	LEU	0	-0.036	-0.018	64.142	-0.099	-0.099	0.000	0.000	0.000	0.000
332	A	534	GLU	-1	-0.799	-0.894	63.735	-4.488	-4.488	0.000	0.000	0.000	0.000
333	A	535	TYR	0	0.021	0.009	59.993	-0.115	-0.115	0.000	0.000	0.000	0.000
334	A	536	ARG	1	0.888	0.915	59.648	4.809	4.809	0.000	0.000	0.000	0.000
335	A	537	GLN	0	-0.019	0.007	58.976	-0.083	-0.083	0.000	0.000	0.000	0.000
336	A	538	VAL	0	0.045	0.016	59.133	-0.088	-0.088	0.000	0.000	0.000	0.000
337	A	539	HIS	0	0.003	0.012	54.403	-0.087	-0.087	0.000	0.000	0.000	0.000
338	A	540	LYS	1	0.939	0.981	52.002	5.522	5.522	0.000	0.000	0.000	0.000
339	A	541	ILE	0	0.014	0.006	54.046	-0.129	-0.129	0.000	0.000	0.000	0.000
340	A	542	LYS	1	0.841	0.906	54.210	5.260	5.260	0.000	0.000	0.000	0.000
341	A	543	SER	0	0.024	0.006	51.232	-0.089	-0.089	0.000	0.000	0.000	0.000
342	A	544	THR	0	-0.108	-0.069	49.160	-0.143	-0.143	0.000	0.000	0.000	0.000
343	A	545	PHE	0	-0.036	-0.033	49.094	-0.116	-0.116	0.000	0.000	0.000	0.000
344	A	546	VAL	0	0.000	0.024	51.180	0.011	0.011	0.000	0.000	0.000	0.000
345	A	547	ASP	-1	-0.763	-0.847	50.105	-5.624	-5.624	0.000	0.000	0.000	0.000
346	A	548	GLY	0	0.011	0.003	46.970	-0.115	-0.115	0.000	0.000	0.000	0.000
347	A	549	LEU	0	-0.006	0.002	45.348	-0.169	-0.169	0.000	0.000	0.000	0.000
348	A	550	LEU	0	0.041	0.009	45.598	-0.112	-0.112	0.000	0.000	0.000	0.000
349	A	551	ALA	0	-0.016	0.003	43.985	-0.119	-0.119	0.000	0.000	0.000	0.000
350	A	552	CYS	0	-0.127	-0.075	41.267	-0.219	-0.219	0.000	0.000	0.000	0.000
351	A	553	MET	0	-0.044	0.002	40.717	-0.133	-0.133	0.000	0.000	0.000	0.000
352	A	554	LYS	1	0.975	0.977	34.662	7.874	7.874	0.000	0.000	0.000	0.000
353	A	555	LYS	1	0.958	0.983	39.652	7.107	7.107	0.000	0.000	0.000	0.000
354	A	556	GLY	0	0.052	0.035	42.231	0.050	0.050	0.000	0.000	0.000	0.000
355	A	557	SER	0	-0.031	-0.009	41.299	0.038	0.038	0.000	0.000	0.000	0.000
356	A	558	ILE	0	0.000	-0.009	41.258	-0.074	-0.074	0.000	0.000	0.000	0.000
357	A	559	SER	0	0.030	0.000	37.274	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	560	SER	0	-0.059	-0.027	38.521	0.017	0.017	0.000	0.000	0.000	0.000
359	A	561	THR	0	-0.034	-0.012	33.331	-0.178	-0.178	0.000	0.000	0.000	0.000
360	A	562	TRP	0	0.054	0.005	35.145	0.279	0.279	0.000	0.000	0.000	0.000
361	A	563	ASN	0	-0.029	-0.033	34.375	-0.433	-0.433	0.000	0.000	0.000	0.000
362	A	564	GLN	0	-0.016	-0.029	33.521	0.091	0.091	0.000	0.000	0.000	0.000
363	A	565	THR	0	-0.003	-0.011	32.492	0.164	0.164	0.000	0.000	0.000	0.000
364	A	566	GLY	0	-0.020	-0.005	35.561	0.065	0.065	0.000	0.000	0.000	0.000
365	A	567	THR	0	-0.035	-0.032	38.100	0.215	0.215	0.000	0.000	0.000	0.000
366	A	568	VAL	0	0.020	0.020	40.501	-0.069	-0.069	0.000	0.000	0.000	0.000
367	A	569	THR	0	-0.025	-0.042	42.658	0.065	0.065	0.000	0.000	0.000	0.000
368	A	570	GLY	0	0.068	0.036	40.966	0.046	0.046	0.000	0.000	0.000	0.000
369	A	571	ARG	1	0.802	0.901	41.433	6.102	6.102	0.000	0.000	0.000	0.000
370	A	572	LEU	0	0.063	0.048	38.060	-0.119	-0.119	0.000	0.000	0.000	0.000
371	A	573	SER	0	0.018	0.016	39.179	0.142	0.142	0.000	0.000	0.000	0.000
372	A	574	ALA	0	0.027	0.024	39.224	-0.183	-0.183	0.000	0.000	0.000	0.000
373	A	575	LYS	1	0.880	0.928	33.763	8.324	8.324	0.000	0.000	0.000	0.000
374	A	576	HIS	1	0.890	0.971	38.147	7.193	7.193	0.000	0.000	0.000	0.000
375	A	577	PRO	0	0.132	0.065	39.414	-0.104	-0.104	0.000	0.000	0.000	0.000
376	A	578	ASN	0	0.013	-0.004	41.931	-0.117	-0.117	0.000	0.000	0.000	0.000
377	A	579	ILE	0	0.040	0.016	43.169	0.154	0.154	0.000	0.000	0.000	0.000
378	A	580	GLN	0	-0.005	-0.018	43.728	0.103	0.103	0.000	0.000	0.000	0.000
379	A	581	GLY	0	-0.044	-0.010	46.800	0.111	0.111	0.000	0.000	0.000	0.000
380	A	582	ILE	0	-0.049	-0.006	47.599	0.111	0.111	0.000	0.000	0.000	0.000
381	A	583	SER	0	-0.005	-0.014	50.880	0.001	0.001	0.000	0.000	0.000	0.000
382	A	584	LYS	1	0.872	0.928	53.865	5.530	5.530	0.000	0.000	0.000	0.000
383	A	585	HIS	0	0.024	0.026	55.989	0.001	0.001	0.000	0.000	0.000	0.000
384	A	586	PRO	0	-0.010	-0.005	59.005	-0.055	-0.055	0.000	0.000	0.000	0.000
385	A	587	ILE	0	-0.009	0.002	60.419	0.052	0.052	0.000	0.000	0.000	0.000
386	A	588	GLN	0	-0.006	-0.019	62.673	0.043	0.043	0.000	0.000	0.000	0.000
387	A	589	ILE	0	-0.009	-0.003	63.496	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	590	THR	0	0.042	0.019	67.041	0.025	0.025	0.000	0.000	0.000	0.000
389	A	591	THR	0	-0.070	-0.043	67.950	-0.054	-0.054	0.000	0.000	0.000	0.000
390	A	592	PRO	0	0.050	0.051	66.333	0.062	0.062	0.000	0.000	0.000	0.000
391	A	593	LYS	1	0.970	0.982	69.413	4.243	4.243	0.000	0.000	0.000	0.000
392	A	601	LYS	1	0.952	0.974	69.350	4.357	4.357	0.000	0.000	0.000	0.000
393	A	602	ILE	0	0.025	0.004	69.281	-0.043	-0.043	0.000	0.000	0.000	0.000
394	A	603	LEU	0	-0.002	0.009	63.817	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	604	THR	0	-0.007	-0.011	64.003	-0.008	-0.008	0.000	0.000	0.000	0.000
396	A	605	ILE	0	0.047	0.022	58.445	-0.035	-0.035	0.000	0.000	0.000	0.000
397	A	606	SER	0	0.040	0.013	57.533	-0.027	-0.027	0.000	0.000	0.000	0.000
398	A	607	PRO	0	-0.001	-0.007	53.338	-0.049	-0.049	0.000	0.000	0.000	0.000
399	A	608	ARG	1	0.890	0.941	51.392	5.658	5.658	0.000	0.000	0.000	0.000
400	A	609	ALA	0	0.006	0.006	52.780	-0.055	-0.055	0.000	0.000	0.000	0.000
401	A	610	MET	0	-0.034	-0.001	51.554	0.001	0.001	0.000	0.000	0.000	0.000
402	A	611	PHE	0	0.000	-0.001	46.053	-0.097	-0.097	0.000	0.000	0.000	0.000
403	A	612	VAL	0	0.006	-0.008	49.333	0.094	0.094	0.000	0.000	0.000	0.000
404	A	613	SER	0	0.010	-0.010	48.277	-0.085	-0.085	0.000	0.000	0.000	0.000
405	A	614	SER	0	-0.005	-0.017	45.824	0.078	0.078	0.000	0.000	0.000	0.000
406	A	615	LYS	1	0.912	0.968	47.849	5.356	5.356	0.000	0.000	0.000	0.000
407	A	616	GLY	0	-0.029	-0.006	49.827	-0.024	-0.024	0.000	0.000	0.000	0.000
408	A	617	HIS	0	0.014	0.002	44.938	-0.028	-0.028	0.000	0.000	0.000	0.000
409	A	618	THR	0	-0.025	-0.002	49.618	0.126	0.126	0.000	0.000	0.000	0.000
410	A	619	PHE	0	-0.040	-0.014	46.865	-0.111	-0.111	0.000	0.000	0.000	0.000
411	A	620	LEU	0	0.012	-0.003	49.850	0.139	0.139	0.000	0.000	0.000	0.000
412	A	621	ALA	0	-0.027	-0.008	49.766	-0.140	-0.140	0.000	0.000	0.000	0.000
413	A	622	ALA	0	0.027	0.004	50.213	0.113	0.113	0.000	0.000	0.000	0.000
414	A	623	ASH	0	-0.056	-0.065	50.991	-0.119	-0.119	0.000	0.000	0.000	0.000
415	A	624	PHE	0	0.048	0.021	48.826	0.088	0.088	0.000	0.000	0.000	0.000
416	A	625	SER	0	-0.040	-0.035	54.120	0.047	0.047	0.000	0.000	0.000	0.000
417	A	626	GLN	0	0.025	0.008	57.834	-0.032	-0.032	0.000	0.000	0.000	0.000
418	A	627	ILE	0	0.050	0.036	50.928	0.024	0.024	0.000	0.000	0.000	0.000
419	A	628	GLU	-1	-0.793	-0.875	52.417	-5.734	-5.734	0.000	0.000	0.000	0.000
420	A	629	LEU	0	0.020	0.013	55.370	0.001	0.001	0.000	0.000	0.000	0.000
421	A	630	ARG	1	0.795	0.888	56.721	5.240	5.240	0.000	0.000	0.000	0.000
422	A	631	ILE	0	0.029	0.019	51.862	0.012	0.012	0.000	0.000	0.000	0.000
423	A	632	LEU	0	-0.012	-0.006	55.602	0.006	0.006	0.000	0.000	0.000	0.000
424	A	633	THR	0	-0.005	-0.006	58.232	0.078	0.078	0.000	0.000	0.000	0.000
425	A	634	HIS	0	0.028	0.021	54.276	0.117	0.117	0.000	0.000	0.000	0.000
426	A	635	LEU	0	-0.039	-0.021	53.367	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	636	SER	0	-0.094	-0.059	57.543	0.046	0.046	0.000	0.000	0.000	0.000
428	A	637	GLY	0	0.038	0.019	61.309	0.053	0.053	0.000	0.000	0.000	0.000
429	A	638	ASP	-1	-0.861	-0.953	63.239	-4.532	-4.532	0.000	0.000	0.000	0.000
430	A	639	PRO	0	0.014	0.003	66.203	-0.017	-0.017	0.000	0.000	0.000	0.000
431	A	640	GLU	-1	-0.745	-0.850	68.946	-4.271	-4.271	0.000	0.000	0.000	0.000
432	A	641	LEU	0	-0.004	0.011	63.600	0.000	0.000	0.000	0.000	0.000	0.000
433	A	642	LEU	0	0.002	-0.005	63.518	-0.024	-0.024	0.000	0.000	0.000	0.000
434	A	643	LYS	1	0.863	0.938	65.534	4.221	4.221	0.000	0.000	0.000	0.000
435	A	644	LEU	0	-0.003	0.011	66.212	0.007	0.007	0.000	0.000	0.000	0.000
436	A	645	PHE	0	-0.019	-0.027	61.547	-0.012	-0.012	0.000	0.000	0.000	0.000
437	A	646	GLN	0	-0.046	-0.028	63.772	-0.024	-0.024	0.000	0.000	0.000	0.000
438	A	647	GLU	-1	-0.927	-0.965	67.310	-4.282	-4.282	0.000	0.000	0.000	0.000
439	A	648	SER	0	-0.005	-0.024	68.804	0.036	0.036	0.000	0.000	0.000	0.000
440	A	649	GLU	-1	-0.805	-0.892	61.482	-5.080	-5.080	0.000	0.000	0.000	0.000
441	A	650	ARG	1	0.903	0.983	64.217	4.556	4.556	0.000	0.000	0.000	0.000
442	A	651	ASP	-1	-0.800	-0.891	65.742	-4.479	-4.479	0.000	0.000	0.000	0.000
443	A	652	ASP	-1	-0.788	-0.848	66.333	-4.650	-4.650	0.000	0.000	0.000	0.000
444	A	653	VAL	0	0.010	0.006	63.495	0.031	0.031	0.000	0.000	0.000	0.000
445	A	654	PHE	0	-0.027	-0.024	61.344	-0.007	-0.007	0.000	0.000	0.000	0.000
446	A	655	SER	0	-0.018	-0.022	66.669	0.035	0.035	0.000	0.000	0.000	0.000
447	A	656	THR	0	0.056	0.032	69.370	0.035	0.035	0.000	0.000	0.000	0.000
448	A	657	LEU	0	-0.006	0.015	65.586	0.038	0.038	0.000	0.000	0.000	0.000
449	A	658	THR	0	-0.040	-0.045	69.529	0.022	0.022	0.000	0.000	0.000	0.000
450	A	659	SER	0	-0.025	-0.011	71.769	0.045	0.045	0.000	0.000	0.000	0.000
451	A	660	GLN	0	0.031	0.021	70.331	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	661	TRP	0	-0.067	-0.047	70.406	0.004	0.004	0.000	0.000	0.000	0.000
453	A	662	LYS	1	0.839	0.919	73.269	4.241	4.241	0.000	0.000	0.000	0.000
454	A	663	ASP	-1	-0.904	-0.930	76.420	-3.875	-3.875	0.000	0.000	0.000	0.000
455	A	664	VAL	0	-0.041	-0.021	77.947	0.043	0.043	0.000	0.000	0.000	0.000
456	A	665	PRO	0	0.013	-0.009	78.110	-0.053	-0.053	0.000	0.000	0.000	0.000
457	A	666	VAL	0	-0.046	-0.016	78.563	-0.017	-0.017	0.000	0.000	0.000	0.000
458	A	667	GLU	-1	-0.868	-0.945	76.933	-3.975	-3.975	0.000	0.000	0.000	0.000
459	A	668	GLN	0	-0.063	-0.029	71.212	-0.134	-0.134	0.000	0.000	0.000	0.000
460	A	669	VAL	0	0.028	0.029	74.211	0.034	0.034	0.000	0.000	0.000	0.000
461	A	670	THR	0	-0.030	-0.029	74.459	-0.035	-0.035	0.000	0.000	0.000	0.000
462	A	671	HIS	0	0.028	0.009	68.030	-0.020	-0.020	0.000	0.000	0.000	0.000
463	A	672	ALA	0	0.035	0.012	70.478	-0.063	-0.063	0.000	0.000	0.000	0.000
464	A	673	ASP	-1	-0.762	-0.866	70.742	-4.206	-4.206	0.000	0.000	0.000	0.000
465	A	674	ARG	1	0.813	0.904	65.722	4.494	4.494	0.000	0.000	0.000	0.000
466	A	675	GLU	-1	-0.867	-0.949	63.918	-4.880	-4.880	0.000	0.000	0.000	0.000
467	A	676	GLN	0	-0.053	-0.049	66.602	-0.076	-0.076	0.000	0.000	0.000	0.000
468	A	677	THR	0	0.000	-0.001	67.141	-0.028	-0.028	0.000	0.000	0.000	0.000
469	A	678	LYS	1	0.887	0.953	60.255	4.941	4.941	0.000	0.000	0.000	0.000
470	A	679	LYS	1	0.835	0.914	63.031	4.639	4.639	0.000	0.000	0.000	0.000
471	A	680	VAL	0	-0.005	0.007	63.661	-0.061	-0.061	0.000	0.000	0.000	0.000
472	A	681	VAL	0	0.023	0.025	60.889	-0.058	-0.058	0.000	0.000	0.000	0.000
473	A	682	TYR	0	0.025	0.003	57.429	-0.047	-0.047	0.000	0.000	0.000	0.000
474	A	683	ALA	0	-0.044	-0.009	59.310	-0.084	-0.084	0.000	0.000	0.000	0.000
475	A	684	VAL	0	-0.045	-0.027	61.350	-0.007	-0.007	0.000	0.000	0.000	0.000
476	A	685	VAL	0	0.013	0.010	55.785	-0.065	-0.065	0.000	0.000	0.000	0.000
477	A	686	TYR	0	-0.090	-0.065	53.708	-0.088	-0.088	0.000	0.000	0.000	0.000
478	A	687	GLY	0	0.023	0.021	56.445	0.045	0.045	0.000	0.000	0.000	0.000
479	A	688	ALA	0	0.007	-0.019	57.290	-0.078	-0.078	0.000	0.000	0.000	0.000
480	A	689	GLY	0	-0.037	-0.021	60.814	-0.045	-0.045	0.000	0.000	0.000	0.000
481	A	690	LYS	1	0.918	0.960	63.760	4.536	4.536	0.000	0.000	0.000	0.000
482	A	691	GLU	-1	-0.782	-0.889	64.985	-4.580	-4.580	0.000	0.000	0.000	0.000
483	A	692	ARG	1	0.806	0.902	56.957	5.259	5.259	0.000	0.000	0.000	0.000
484	A	693	LEU	0	0.021	0.027	63.240	-0.033	-0.033	0.000	0.000	0.000	0.000
485	A	694	ALA	0	0.036	0.008	65.377	0.013	0.013	0.000	0.000	0.000	0.000
486	A	695	ALA	0	-0.071	-0.028	63.715	0.020	0.020	0.000	0.000	0.000	0.000
487	A	696	CYS	0	-0.052	-0.014	62.293	-0.014	-0.014	0.000	0.000	0.000	0.000
488	A	697	LEU	0	-0.001	-0.002	64.402	-0.010	-0.010	0.000	0.000	0.000	0.000
489	A	698	GLY	0	0.022	0.020	68.008	0.019	0.019	0.000	0.000	0.000	0.000
490	A	699	VAL	0	0.025	0.019	70.905	0.071	0.071	0.000	0.000	0.000	0.000
491	A	700	PRO	0	0.043	0.012	72.013	-0.056	-0.056	0.000	0.000	0.000	0.000
492	A	701	ILE	0	0.013	-0.005	69.601	-0.014	-0.014	0.000	0.000	0.000	0.000
493	A	702	GLN	0	-0.015	-0.007	71.967	-0.010	-0.010	0.000	0.000	0.000	0.000
494	A	703	GLU	-1	-0.819	-0.908	74.740	-4.072	-4.072	0.000	0.000	0.000	0.000
495	A	704	ALA	0	-0.011	-0.007	69.149	-0.027	-0.027	0.000	0.000	0.000	0.000
496	A	705	ALA	0	-0.052	-0.037	70.294	-0.057	-0.057	0.000	0.000	0.000	0.000
497	A	706	GLN	0	0.036	0.024	71.508	0.004	0.004	0.000	0.000	0.000	0.000
498	A	707	PHE	0	0.038	0.010	70.514	-0.023	-0.023	0.000	0.000	0.000	0.000
499	A	708	LEU	0	-0.028	-0.019	65.426	-0.040	-0.040	0.000	0.000	0.000	0.000
500	A	709	GLU	-1	-0.932	-0.978	69.103	-4.281	-4.281	0.000	0.000	0.000	0.000
501	A	710	SER	0	0.022	0.023	71.224	0.002	0.002	0.000	0.000	0.000	0.000
502	A	711	PHE	0	0.030	0.012	65.144	-0.012	-0.012	0.000	0.000	0.000	0.000
503	A	712	LEU	0	-0.044	-0.044	64.927	-0.034	-0.034	0.000	0.000	0.000	0.000
504	A	713	GLN	0	-0.066	-0.029	68.738	0.002	0.002	0.000	0.000	0.000	0.000
505	A	714	LYS	1	0.835	0.930	71.536	4.276	4.276	0.000	0.000	0.000	0.000
506	A	715	TYR	0	-0.037	-0.029	67.196	0.016	0.016	0.000	0.000	0.000	0.000
507	A	716	LYS	1	0.941	0.955	67.387	4.465	4.465	0.000	0.000	0.000	0.000
508	A	717	LYS	1	0.930	0.961	64.504	4.717	4.717	0.000	0.000	0.000	0.000
509	A	718	ILE	0	0.037	0.029	62.117	-0.099	-0.099	0.000	0.000	0.000	0.000
510	A	719	LYS	1	0.965	0.979	62.580	4.698	4.698	0.000	0.000	0.000	0.000
511	A	720	ASP	-1	-0.819	-0.895	63.719	-4.744	-4.744	0.000	0.000	0.000	0.000
512	A	721	PHE	0	0.075	0.037	55.636	-0.056	-0.056	0.000	0.000	0.000	0.000
513	A	722	ALA	0	0.005	0.007	58.945	-0.090	-0.090	0.000	0.000	0.000	0.000
514	A	723	ARG	1	0.810	0.895	59.076	4.725	4.725	0.000	0.000	0.000	0.000
515	A	724	ALA	0	0.030	0.015	58.477	-0.047	-0.047	0.000	0.000	0.000	0.000
516	A	725	ALA	0	0.033	0.022	54.771	-0.094	-0.094	0.000	0.000	0.000	0.000
517	A	726	ILE	0	0.004	-0.006	54.711	-0.105	-0.105	0.000	0.000	0.000	0.000
518	A	727	ALA	0	-0.015	0.006	56.326	-0.045	-0.045	0.000	0.000	0.000	0.000
519	A	728	GLN	0	0.069	0.027	50.942	-0.153	-0.153	0.000	0.000	0.000	0.000
520	A	729	CYS	0	-0.002	0.011	51.249	-0.123	-0.123	0.000	0.000	0.000	0.000
521	A	730	HIS	1	0.760	0.872	51.816	5.477	5.477	0.000	0.000	0.000	0.000
522	A	731	GLN	0	-0.011	0.008	53.488	-0.017	-0.017	0.000	0.000	0.000	0.000
523	A	732	THR	0	0.021	0.015	48.378	-0.092	-0.092	0.000	0.000	0.000	0.000
524	A	733	GLY	0	0.014	0.020	47.858	-0.134	-0.134	0.000	0.000	0.000	0.000
525	A	734	CYS	0	-0.111	-0.060	45.839	-0.143	-0.143	0.000	0.000	0.000	0.000
526	A	735	VAL	0	0.005	0.015	47.804	0.129	0.129	0.000	0.000	0.000	0.000
527	A	736	VAL	0	0.015	-0.003	45.513	-0.164	-0.164	0.000	0.000	0.000	0.000
528	A	737	SER	0	-0.065	-0.043	45.369	0.121	0.121	0.000	0.000	0.000	0.000
529	A	738	ILE	0	0.030	-0.002	47.732	-0.041	-0.041	0.000	0.000	0.000	0.000
530	A	739	MET	0	-0.018	0.013	44.066	-0.053	-0.053	0.000	0.000	0.000	0.000
531	A	740	GLY	0	0.059	0.033	43.428	-0.171	-0.171	0.000	0.000	0.000	0.000
532	A	741	ARG	1	0.783	0.872	40.070	7.104	7.104	0.000	0.000	0.000	0.000
533	A	742	ARG	1	0.898	0.940	39.257	7.768	7.768	0.000	0.000	0.000	0.000
534	A	743	ARG	1	0.829	0.915	42.628	6.469	6.469	0.000	0.000	0.000	0.000
535	A	744	PRO	0	0.049	0.014	41.294	0.178	0.178	0.000	0.000	0.000	0.000
536	A	745	LEU	0	-0.049	-0.022	44.645	0.041	0.041	0.000	0.000	0.000	0.000
537	A	746	PRO	0	0.103	0.042	44.855	0.155	0.155	0.000	0.000	0.000	0.000
538	A	747	ARG	1	0.914	0.949	48.048	6.255	6.255	0.000	0.000	0.000	0.000
539	A	748	ILE	0	-0.009	-0.004	50.974	0.152	0.152	0.000	0.000	0.000	0.000
540	A	749	HIS	0	-0.015	-0.023	50.427	0.079	0.079	0.000	0.000	0.000	0.000
541	A	750	ALA	0	-0.042	-0.005	53.081	0.020	0.020	0.000	0.000	0.000	0.000
542	A	751	HIS	0	0.080	0.026	54.535	0.138	0.138	0.000	0.000	0.000	0.000
543	A	752	ASP	-1	-0.831	-0.896	56.171	-5.237	-5.237	0.000	0.000	0.000	0.000
544	A	753	GLN	0	0.047	-0.012	57.395	-0.047	-0.047	0.000	0.000	0.000	0.000
545	A	754	GLN	0	0.002	0.018	57.828	-0.026	-0.026	0.000	0.000	0.000	0.000
546	A	755	LEU	0	-0.025	-0.026	52.418	-0.073	-0.073	0.000	0.000	0.000	0.000
547	A	756	ARG	1	0.866	0.936	54.166	5.193	5.193	0.000	0.000	0.000	0.000
548	A	757	ALA	0	0.036	0.015	55.956	-0.037	-0.037	0.000	0.000	0.000	0.000
549	A	758	GLN	0	-0.069	-0.029	51.950	-0.085	-0.085	0.000	0.000	0.000	0.000
550	A	759	ALA	0	0.013	0.008	51.955	-0.067	-0.067	0.000	0.000	0.000	0.000
551	A	760	GLU	-1	-0.782	-0.883	52.966	-5.301	-5.301	0.000	0.000	0.000	0.000
552	A	761	ARG	1	0.850	0.921	55.852	5.321	5.321	0.000	0.000	0.000	0.000
553	A	762	GLN	0	0.020	0.009	48.837	-0.132	-0.132	0.000	0.000	0.000	0.000
554	A	763	ALA	0	0.022	0.014	51.457	-0.081	-0.081	0.000	0.000	0.000	0.000
555	A	764	VAL	0	-0.010	-0.004	52.528	-0.030	-0.030	0.000	0.000	0.000	0.000
556	A	765	ASN	0	-0.021	-0.017	50.638	0.056	0.056	0.000	0.000	0.000	0.000
557	A	766	PHE	0	-0.017	-0.009	44.648	-0.020	-0.020	0.000	0.000	0.000	0.000
558	A	767	VAL	0	0.023	0.024	49.609	-0.067	-0.067	0.000	0.000	0.000	0.000
559	A	768	VAL	0	0.026	0.029	51.372	-0.040	-0.040	0.000	0.000	0.000	0.000
560	A	769	GLN	0	0.009	0.004	48.757	-0.141	-0.141	0.000	0.000	0.000	0.000
561	A	770	GLY	0	0.040	0.012	46.482	-0.079	-0.079	0.000	0.000	0.000	0.000
562	A	771	SER	0	0.009	-0.014	46.462	-0.146	-0.146	0.000	0.000	0.000	0.000
563	A	772	ALA	0	-0.006	0.006	48.706	-0.010	-0.010	0.000	0.000	0.000	0.000
564	A	773	ALA	0	-0.010	-0.009	44.496	-0.034	-0.034	0.000	0.000	0.000	0.000
565	A	774	ASP	-1	-0.755	-0.852	43.456	-7.039	-7.039	0.000	0.000	0.000	0.000
566	A	775	LEU	0	0.051	0.026	44.876	-0.082	-0.082	0.000	0.000	0.000	0.000
567	A	776	CYS	0	-0.066	-0.033	46.123	0.010	0.010	0.000	0.000	0.000	0.000
568	A	777	LYS	1	0.821	0.908	38.222	7.533	7.533	0.000	0.000	0.000	0.000
569	A	778	LEU	0	0.050	0.030	42.035	-0.124	-0.124	0.000	0.000	0.000	0.000
570	A	779	ALA	0	0.016	0.007	43.826	-0.044	-0.044	0.000	0.000	0.000	0.000
571	A	780	MET	0	-0.061	-0.019	38.780	0.007	0.007	0.000	0.000	0.000	0.000
572	A	781	ILE	0	0.010	0.002	38.172	-0.067	-0.067	0.000	0.000	0.000	0.000
573	A	782	HIS	0	-0.004	0.008	40.628	-0.066	-0.066	0.000	0.000	0.000	0.000
574	A	783	VAL	0	-0.004	-0.007	43.429	0.021	0.021	0.000	0.000	0.000	0.000
575	A	784	PHE	0	-0.018	0.003	35.051	0.012	0.012	0.000	0.000	0.000	0.000
576	A	785	THR	0	0.009	-0.014	39.189	-0.127	-0.127	0.000	0.000	0.000	0.000
577	A	786	ALA	0	-0.007	0.003	40.439	-0.029	-0.029	0.000	0.000	0.000	0.000
578	A	787	VAL	0	-0.009	0.000	42.566	0.049	0.049	0.000	0.000	0.000	0.000
579	A	788	ALA	0	0.014	0.006	37.765	-0.022	-0.022	0.000	0.000	0.000	0.000
580	A	789	ALA	0	-0.014	0.002	39.792	-0.059	-0.059	0.000	0.000	0.000	0.000
581	A	790	SER	0	-0.044	-0.031	41.532	0.242	0.242	0.000	0.000	0.000	0.000
582	A	791	HIS	0	-0.029	-0.018	42.998	-0.170	-0.170	0.000	0.000	0.000	0.000
583	A	792	THR	0	-0.040	-0.050	44.583	-0.090	-0.090	0.000	0.000	0.000	0.000
584	A	793	LEU	0	-0.025	-0.004	45.770	-0.032	-0.032	0.000	0.000	0.000	0.000
585	A	794	THR	0	0.015	-0.019	43.332	-0.171	-0.171	0.000	0.000	0.000	0.000
586	A	795	ALA	0	-0.052	-0.020	43.081	-0.104	-0.104	0.000	0.000	0.000	0.000
587	A	796	ARG	1	0.859	0.927	35.742	7.561	7.561	0.000	0.000	0.000	0.000
588	A	797	LEU	0	0.018	0.001	40.423	0.140	0.140	0.000	0.000	0.000	0.000
589	A	798	VAL	0	-0.047	-0.020	40.633	-0.146	-0.146	0.000	0.000	0.000	0.000
590	A	799	ALA	0	-0.014	-0.029	41.488	-0.089	-0.089	0.000	0.000	0.000	0.000
591	A	800	GLN	0	0.009	0.004	42.785	0.047	0.047	0.000	0.000	0.000	0.000
592	A	801	ILE	0	0.008	0.013	44.585	-0.075	-0.075	0.000	0.000	0.000	0.000
593	A	802	HIS	0	-0.042	-0.015	44.667	0.152	0.152	0.000	0.000	0.000	0.000
594	A	803	ASP	-1	-0.858	-0.924	47.663	-5.832	-5.832	0.000	0.000	0.000	0.000
595	A	804	GLU	-1	-0.776	-0.847	49.201	-5.587	-5.587	0.000	0.000	0.000	0.000
596	A	805	LEU	0	0.028	0.014	45.029	-0.121	-0.121	0.000	0.000	0.000	0.000
597	A	806	LEU	0	-0.006	-0.004	46.101	0.143	0.143	0.000	0.000	0.000	0.000
598	A	807	PHE	0	0.045	0.007	44.325	-0.189	-0.189	0.000	0.000	0.000	0.000
599	A	808	GLU	-1	-0.793	-0.879	44.561	-6.336	-6.336	0.000	0.000	0.000	0.000
600	A	809	VAL	0	0.013	-0.006	45.648	-0.143	-0.143	0.000	0.000	0.000	0.000
601	A	810	GLU	-1	-0.817	-0.895	47.853	-5.988	-5.988	0.000	0.000	0.000	0.000
602	A	811	ASP	-1	-0.767	-0.869	49.421	-5.545	-5.545	0.000	0.000	0.000	0.000
603	A	812	PRO	0	-0.015	-0.013	52.080	0.091	0.091	0.000	0.000	0.000	0.000
604	A	813	GLN	0	0.066	0.051	47.567	-0.039	-0.039	0.000	0.000	0.000	0.000
605	A	814	ILE	0	0.012	0.019	52.123	-0.035	-0.035	0.000	0.000	0.000	0.000
606	A	815	PRO	0	0.004	-0.014	53.815	-0.008	-0.008	0.000	0.000	0.000	0.000
607	A	816	GLU	-1	-0.833	-0.880	50.673	-6.025	-6.025	0.000	0.000	0.000	0.000
608	A	817	CYS	0	-0.038	-0.010	49.269	-0.041	-0.041	0.000	0.000	0.000	0.000
609	A	818	ALA	0	0.011	0.002	50.849	-0.032	-0.032	0.000	0.000	0.000	0.000
610	A	819	ALA	0	-0.027	-0.014	53.778	0.027	0.027	0.000	0.000	0.000	0.000
611	A	820	LEU	0	0.010	0.010	46.907	0.019	0.019	0.000	0.000	0.000	0.000
612	A	821	VAL	0	0.005	0.006	48.070	-0.049	-0.049	0.000	0.000	0.000	0.000
613	A	822	ARG	1	0.898	0.943	50.238	5.250	5.250	0.000	0.000	0.000	0.000
614	A	823	ARG	1	0.979	1.000	52.796	5.558	5.558	0.000	0.000	0.000	0.000
615	A	824	THR	0	-0.032	-0.015	46.597	-0.031	-0.031	0.000	0.000	0.000	0.000
616	A	825	MET	0	-0.038	-0.015	48.740	-0.082	-0.082	0.000	0.000	0.000	0.000
617	A	826	GLU	-1	-0.839	-0.932	50.625	-5.357	-5.357	0.000	0.000	0.000	0.000
618	A	827	SER	0	-0.048	-0.043	51.653	0.008	0.008	0.000	0.000	0.000	0.000
619	A	828	LEU	0	-0.022	-0.006	47.465	-0.041	-0.041	0.000	0.000	0.000	0.000
620	A	829	GLU	-1	-0.943	-0.970	50.970	-5.376	-5.376	0.000	0.000	0.000	0.000
621	A	830	GLN	0	-0.027	-0.013	52.841	-0.017	-0.017	0.000	0.000	0.000	0.000
622	A	831	VAL	0	-0.035	-0.008	46.246	-0.045	-0.045	0.000	0.000	0.000	0.000
623	A	832	GLN	0	-0.006	0.002	47.587	-0.020	-0.020	0.000	0.000	0.000	0.000
624	A	833	ALA	0	-0.037	0.000	43.156	-0.036	-0.036	0.000	0.000	0.000	0.000
625	A	834	LEU	0	-0.015	-0.024	43.573	-0.114	-0.114	0.000	0.000	0.000	0.000
626	A	835	GLU	-1	-0.889	-0.957	45.453	-6.642	-6.642	0.000	0.000	0.000	0.000
627	A	836	LEU	0	-0.053	-0.020	47.922	0.103	0.103	0.000	0.000	0.000	0.000
628	A	837	GLN	0	0.053	0.012	50.287	0.008	0.008	0.000	0.000	0.000	0.000
629	A	838	LEU	0	-0.065	-0.027	52.540	0.010	0.010	0.000	0.000	0.000	0.000
630	A	839	GLN	0	-0.013	-0.012	55.892	0.112	0.112	0.000	0.000	0.000	0.000
631	A	840	VAL	0	-0.048	-0.025	58.111	0.109	0.109	0.000	0.000	0.000	0.000
632	A	841	PRO	0	0.108	0.084	57.638	-0.113	-0.113	0.000	0.000	0.000	0.000
633	A	842	LEU	0	-0.018	-0.020	52.296	0.001	0.001	0.000	0.000	0.000	0.000
634	A	843	LYS	1	0.853	0.930	55.690	4.831	4.831	0.000	0.000	0.000	0.000
635	A	844	VAL	0	-0.012	0.000	53.079	-0.026	-0.026	0.000	0.000	0.000	0.000
636	A	845	SER	0	-0.038	-0.007	56.135	0.099	0.099	0.000	0.000	0.000	0.000
637	A	846	LEU	0	0.015	0.006	53.430	-0.115	-0.115	0.000	0.000	0.000	0.000
638	A	847	SER	0	-0.022	-0.009	55.211	0.114	0.114	0.000	0.000	0.000	0.000
639	A	848	ALA	0	0.035	0.015	54.494	-0.128	-0.128	0.000	0.000	0.000	0.000
640	A	849	GLY	0	0.015	0.011	54.319	0.128	0.128	0.000	0.000	0.000	0.000
641	A	850	ARG	1	0.781	0.850	52.748	5.443	5.443	0.000	0.000	0.000	0.000
642	A	851	SER	0	0.048	0.017	52.956	-0.073	-0.073	0.000	0.000	0.000	0.000
643	A	852	TRP	0	0.026	0.011	48.963	0.044	0.044	0.000	0.000	0.000	0.000
644	A	853	GLY	0	-0.057	-0.025	52.704	0.021	0.021	0.000	0.000	0.000	0.000
645	A	854	HIS	0	-0.066	-0.045	55.913	0.052	0.052	0.000	0.000	0.000	0.000
646	A	855	LEU	0	-0.012	0.015	53.097	-0.026	-0.026	0.000	0.000	0.000	0.000
647	A	856	VAL	0	0.012	0.010	57.491	0.075	0.075	0.000	0.000	0.000	0.000
648	A	857	PRO	0	0.009	-0.007	59.145	-0.091	-0.091	0.000	0.000	0.000	0.000
649	A	858	LEU	0	0.009	0.007	56.243	0.046	0.046	0.000	0.000	0.000	0.000
650	A	859	GLN	0	0.017	0.018	60.027	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:194:LYS)