FMO DATABASE

FMODB ID: KKYL3

Calculation Name: 2A3L-A-Xray547

Preferred Name: AMP deaminase

Target Type: SINGLE PROTEIN

Ligand Name: coformycin 5'-phosphate | phosphate ion

Ligand 3-letter code: CF5 | PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2A3L

Chain ID: A

ChEMBL ID: CHEMBL2366458

UniProt ID: O80452

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	616
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-15219578.611555
FMO2-HF: Nuclear repulsion	14969707.19405
FMO2-HF: Total energy	-249871.417506
FMO2-MP2: Total energy	-250604.594236

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:212:GLN)

Summations of interaction energy for fragment #1(A:212:GLN)

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.
-158.503	-149.426	3.555	-4.206	-8.425	-0.031

Interaction energy analysis for fragmet #1(A:212:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.850 / q_NPA : 0.902

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	214	ASP	-1	-0.712	-0.841	3.862	-33.963	-31.557	-0.017	-1.024	-1.364	-0.002
4	A	215	PRO	0	-0.061	-0.028	5.184	-3.334	-3.269	-0.001	-0.003	-0.060	0.000
140	A	363	LEU	0	-0.005	-0.015	3.604	-4.571	-4.285	0.002	-0.095	-0.193	-0.001
141	A	364	MET	0	-0.063	-0.038	4.754	-7.507	-7.386	-0.001	-0.003	-0.116	0.000
144	A	367	ALA	0	0.067	0.038	2.663	-1.549	-0.599	0.547	-0.439	-1.058	-0.004
145	A	368	ASP	-1	-0.904	-0.949	3.047	-51.663	-49.801	0.390	-0.856	-1.397	-0.007
146	A	369	LYS	1	0.869	0.924	4.052	33.146	33.277	0.001	-0.007	-0.125	0.000
148	A	371	PHE	0	-0.008	-0.017	2.241	-3.395	-0.940	2.409	-1.476	-3.389	-0.016
149	A	372	LEU	0	-0.021	-0.032	4.373	4.187	4.324	-0.001	-0.048	-0.088	0.000
539	A	762	SER	0	-0.058	-0.060	2.995	-0.221	0.342	0.227	-0.248	-0.542	-0.001
540	A	763	ALA	0	0.068	0.022	4.781	4.286	4.387	-0.001	-0.007	-0.093	0.000
5	A	216	ILE	0	-0.036	-0.006	6.652	1.984	1.984	0.000	0.000	0.000	0.000
6	A	217	ALA	0	-0.012	-0.010	8.620	1.741	1.741	0.000	0.000	0.000	0.000
7	A	218	ALA	0	-0.064	-0.023	5.438	0.227	0.227	0.000	0.000	0.000	0.000
8	A	219	ASP	-1	-0.835	-0.899	6.674	-20.987	-20.987	0.000	0.000	0.000	0.000
9	A	220	ILE	0	-0.070	-0.035	7.372	-1.856	-1.856	0.000	0.000	0.000	0.000
10	A	221	LEU	0	-0.034	-0.040	6.712	-0.754	-0.754	0.000	0.000	0.000	0.000
11	A	222	ARG	1	0.769	0.867	9.512	20.204	20.204	0.000	0.000	0.000	0.000
12	A	223	LYS	0	-0.034	-0.023	8.352	-1.300	-1.300	0.000	0.000	0.000	0.000
13	A	224	GLU	-1	-0.751	-0.850	12.706	-17.228	-17.228	0.000	0.000	0.000	0.000
14	A	225	PRO	0	-0.059	-0.041	11.907	0.757	0.757	0.000	0.000	0.000	0.000
15	A	226	GLU	-1	-0.878	-0.925	14.795	-16.532	-16.532	0.000	0.000	0.000	0.000
16	A	227	GLN	0	-0.041	-0.026	16.746	1.285	1.285	0.000	0.000	0.000	0.000
17	A	228	GLU	-1	-0.822	-0.890	14.925	-17.533	-17.533	0.000	0.000	0.000	0.000
18	A	229	THR	0	-0.057	-0.029	12.405	0.638	0.638	0.000	0.000	0.000	0.000
19	A	230	PHE	0	0.035	0.015	13.369	-1.446	-1.446	0.000	0.000	0.000	0.000
20	A	231	VAL	0	-0.002	-0.009	14.731	-0.447	-0.447	0.000	0.000	0.000	0.000
21	A	232	ARG	1	0.795	0.879	11.512	19.096	19.096	0.000	0.000	0.000	0.000
22	A	233	LEU	0	-0.035	-0.014	12.069	1.812	1.812	0.000	0.000	0.000	0.000
23	A	234	ASN	0	0.004	-0.024	13.949	-0.853	-0.853	0.000	0.000	0.000	0.000
24	A	235	VAL	0	-0.032	-0.002	14.743	0.163	0.163	0.000	0.000	0.000	0.000
25	A	236	PRO	0	0.065	0.053	17.503	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	237	LEU	0	-0.096	-0.065	18.649	-0.183	-0.183	0.000	0.000	0.000	0.000
27	A	238	GLU	-1	-0.840	-0.931	22.812	-12.631	-12.631	0.000	0.000	0.000	0.000
28	A	239	VAL	0	-0.093	-0.026	25.491	0.314	0.314	0.000	0.000	0.000	0.000
29	A	240	PRO	0	0.033	0.032	27.707	0.106	0.106	0.000	0.000	0.000	0.000
30	A	241	THR	0	-0.018	-0.030	30.779	-0.299	-0.299	0.000	0.000	0.000	0.000
31	A	242	SER	0	-0.010	0.006	33.314	0.161	0.161	0.000	0.000	0.000	0.000
32	A	243	ASP	-1	-0.836	-0.921	35.870	-7.926	-7.926	0.000	0.000	0.000	0.000
33	A	244	GLU	-1	-0.927	-0.969	35.159	-8.264	-8.264	0.000	0.000	0.000	0.000
34	A	245	VAL	0	0.006	0.004	34.917	-0.309	-0.309	0.000	0.000	0.000	0.000
35	A	246	GLU	-1	-1.027	-1.032	35.992	-7.721	-7.721	0.000	0.000	0.000	0.000
36	A	247	ALA	0	-0.002	0.008	33.807	0.053	0.053	0.000	0.000	0.000	0.000
37	A	248	TYR	0	0.035	0.002	27.466	-0.097	-0.097	0.000	0.000	0.000	0.000
38	A	249	LYS	1	0.949	0.986	33.487	7.722	7.722	0.000	0.000	0.000	0.000
39	A	250	CYS	0	0.046	0.029	36.279	0.035	0.035	0.000	0.000	0.000	0.000
40	A	251	LEU	0	-0.023	-0.011	29.658	-0.085	-0.085	0.000	0.000	0.000	0.000
41	A	252	GLN	0	0.038	0.016	33.231	-0.126	-0.126	0.000	0.000	0.000	0.000
42	A	253	GLU	-1	-0.859	-0.919	34.776	-7.988	-7.988	0.000	0.000	0.000	0.000
43	A	254	CYS	0	-0.060	-0.029	33.813	0.103	0.103	0.000	0.000	0.000	0.000
44	A	255	LEU	0	-0.020	-0.008	29.454	-0.059	-0.059	0.000	0.000	0.000	0.000
45	A	256	GLU	-1	-0.792	-0.874	33.529	-8.930	-8.930	0.000	0.000	0.000	0.000
46	A	257	LEU	0	-0.027	-0.019	36.919	0.095	0.095	0.000	0.000	0.000	0.000
47	A	258	ARG	1	0.830	0.905	29.866	10.212	10.212	0.000	0.000	0.000	0.000
48	A	259	LYS	1	0.875	0.933	33.368	9.363	9.363	0.000	0.000	0.000	0.000
49	A	260	ARG	1	0.875	0.936	35.937	7.507	7.507	0.000	0.000	0.000	0.000
50	A	261	TYR	0	-0.048	-0.046	38.186	0.290	0.290	0.000	0.000	0.000	0.000
51	A	262	VAL	0	-0.022	0.007	33.294	0.137	0.137	0.000	0.000	0.000	0.000
52	A	263	PHE	0	-0.024	-0.019	36.590	0.025	0.025	0.000	0.000	0.000	0.000
53	A	264	GLN	0	-0.038	-0.026	34.481	-0.396	-0.396	0.000	0.000	0.000	0.000
54	A	265	GLU	-1	-0.843	-0.891	36.505	-8.198	-8.198	0.000	0.000	0.000	0.000
55	A	266	THR	0	-0.133	-0.072	37.600	-0.104	-0.104	0.000	0.000	0.000	0.000
56	A	267	VAL	0	-0.003	0.008	38.904	0.102	0.102	0.000	0.000	0.000	0.000
57	A	268	ALA	0	0.043	0.031	33.359	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	269	PRO	0	0.004	-0.012	31.805	0.070	0.070	0.000	0.000	0.000	0.000
59	A	270	TRP	0	-0.050	-0.054	29.884	-0.076	-0.076	0.000	0.000	0.000	0.000
60	A	271	GLU	-1	-0.930	-0.951	33.452	-8.443	-8.443	0.000	0.000	0.000	0.000
61	A	272	LYS	1	0.804	0.911	36.490	8.179	8.179	0.000	0.000	0.000	0.000
62	A	273	GLU	-2	-1.884	-1.937	38.321	-14.706	-14.706	0.000	0.000	0.000	0.000
63	A	286	GLU	0	-0.130	-0.069	41.978	0.233	0.233	0.000	0.000	0.000	0.000
64	A	287	PRO	0	0.087	0.029	42.335	-0.152	-0.152	0.000	0.000	0.000	0.000
65	A	288	PHE	0	0.099	0.058	41.459	-0.110	-0.110	0.000	0.000	0.000	0.000
66	A	289	ALA	0	-0.027	-0.018	43.314	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	290	HIS	0	-0.004	-0.001	46.643	0.003	0.003	0.000	0.000	0.000	0.000
68	A	291	TYR	0	-0.005	-0.012	48.275	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	292	PRO	0	-0.015	0.012	51.582	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	293	GLN	0	-0.037	-0.035	51.728	0.016	0.016	0.000	0.000	0.000	0.000
71	A	294	GLY	0	-0.003	-0.001	54.363	0.083	0.083	0.000	0.000	0.000	0.000
72	A	295	LYS	1	0.829	0.910	54.832	5.752	5.752	0.000	0.000	0.000	0.000
73	A	296	SER	0	0.032	0.007	55.510	-0.077	-0.077	0.000	0.000	0.000	0.000
74	A	297	ASP	-1	-0.827	-0.877	53.517	-6.021	-6.021	0.000	0.000	0.000	0.000
75	A	298	HIS	0	-0.014	-0.025	56.739	0.083	0.083	0.000	0.000	0.000	0.000
76	A	299	CYS	0	-0.020	0.019	57.294	-0.037	-0.037	0.000	0.000	0.000	0.000
77	A	300	PHE	0	0.067	0.035	53.657	-0.099	-0.099	0.000	0.000	0.000	0.000
78	A	301	GLU	-1	-0.835	-0.921	55.047	-5.467	-5.467	0.000	0.000	0.000	0.000
79	A	302	MET	0	-0.005	0.023	50.929	-0.073	-0.073	0.000	0.000	0.000	0.000
80	A	303	GLN	0	-0.044	-0.020	55.047	0.022	0.022	0.000	0.000	0.000	0.000
81	A	304	ASP	-1	-0.907	-0.964	54.095	-5.830	-5.830	0.000	0.000	0.000	0.000
82	A	305	GLY	0	0.013	-0.013	51.710	-0.122	-0.122	0.000	0.000	0.000	0.000
83	A	306	VAL	0	-0.016	-0.008	48.873	-0.181	-0.181	0.000	0.000	0.000	0.000
84	A	307	VAL	0	-0.032	0.002	49.464	0.136	0.136	0.000	0.000	0.000	0.000
85	A	308	HIS	1	0.841	0.914	51.087	5.868	5.868	0.000	0.000	0.000	0.000
86	A	309	VAL	0	0.014	0.008	51.237	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	310	PHE	0	0.001	-0.014	54.459	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	311	ALA	0	0.026	0.005	56.479	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	312	ASN	0	-0.033	-0.001	57.114	0.144	0.144	0.000	0.000	0.000	0.000
90	A	313	LYS	1	0.907	0.966	58.635	5.231	5.231	0.000	0.000	0.000	0.000
91	A	314	ASP	-1	-0.860	-0.923	61.371	-5.060	-5.060	0.000	0.000	0.000	0.000
92	A	315	ALA	0	-0.078	-0.056	59.692	0.024	0.024	0.000	0.000	0.000	0.000
93	A	316	LYS	1	0.834	0.896	61.233	5.208	5.208	0.000	0.000	0.000	0.000
94	A	317	GLU	-1	-0.835	-0.920	57.497	-5.314	-5.314	0.000	0.000	0.000	0.000
95	A	318	ASP	-1	-0.865	-0.937	53.400	-6.065	-6.065	0.000	0.000	0.000	0.000
96	A	319	LEU	0	-0.025	-0.005	48.064	0.021	0.021	0.000	0.000	0.000	0.000
97	A	320	PHE	0	-0.063	-0.018	50.687	-0.136	-0.136	0.000	0.000	0.000	0.000
98	A	321	PRO	0	-0.031	-0.003	47.060	-0.117	-0.117	0.000	0.000	0.000	0.000
99	A	322	VAL	0	-0.041	-0.035	45.208	0.040	0.040	0.000	0.000	0.000	0.000
100	A	323	ALA	0	0.030	0.046	45.336	0.120	0.120	0.000	0.000	0.000	0.000
101	A	324	ASP	-1	-0.836	-0.913	47.203	-6.419	-6.419	0.000	0.000	0.000	0.000
102	A	325	ALA	0	0.029	0.013	47.333	-0.147	-0.147	0.000	0.000	0.000	0.000
103	A	326	THR	0	-0.044	-0.037	47.203	-0.157	-0.157	0.000	0.000	0.000	0.000
104	A	327	ALA	0	0.072	0.056	47.355	0.015	0.015	0.000	0.000	0.000	0.000
105	A	328	PHE	0	0.058	0.051	39.639	-0.178	-0.178	0.000	0.000	0.000	0.000
106	A	329	PHE	0	-0.017	-0.035	43.242	-0.152	-0.152	0.000	0.000	0.000	0.000
107	A	330	THR	0	-0.051	-0.029	44.762	0.013	0.013	0.000	0.000	0.000	0.000
108	A	331	ASP	-1	-0.799	-0.872	41.595	-7.389	-7.389	0.000	0.000	0.000	0.000
109	A	332	LEU	0	-0.021	0.005	39.536	-0.233	-0.233	0.000	0.000	0.000	0.000
110	A	333	HIS	0	-0.112	-0.077	40.038	-0.080	-0.080	0.000	0.000	0.000	0.000
111	A	334	HIS	0	-0.053	-0.020	40.309	0.042	0.042	0.000	0.000	0.000	0.000
112	A	335	VAL	0	0.051	0.012	35.100	-0.155	-0.155	0.000	0.000	0.000	0.000
113	A	336	LEU	0	-0.057	-0.038	36.786	-0.225	-0.225	0.000	0.000	0.000	0.000
114	A	337	LYS	1	0.912	0.969	38.552	7.626	7.626	0.000	0.000	0.000	0.000
115	A	338	VAL	0	0.066	0.024	34.630	-0.101	-0.101	0.000	0.000	0.000	0.000
116	A	339	ILE	0	-0.015	0.002	32.596	-0.237	-0.237	0.000	0.000	0.000	0.000
117	A	340	ALA	0	-0.040	-0.036	33.489	-0.274	-0.274	0.000	0.000	0.000	0.000
118	A	341	ALA	0	0.004	0.021	36.064	0.142	0.142	0.000	0.000	0.000	0.000
119	A	342	GLY	0	0.010	-0.004	35.136	-0.252	-0.252	0.000	0.000	0.000	0.000
120	A	343	ASN	0	0.047	0.014	33.828	-0.384	-0.384	0.000	0.000	0.000	0.000
121	A	344	ILE	0	0.102	0.056	32.011	-0.338	-0.338	0.000	0.000	0.000	0.000
122	A	345	ARG	1	0.865	0.932	30.451	9.413	9.413	0.000	0.000	0.000	0.000
123	A	346	THR	0	-0.021	-0.013	28.948	-0.348	-0.348	0.000	0.000	0.000	0.000
124	A	347	LEU	0	-0.009	0.008	28.102	-0.437	-0.437	0.000	0.000	0.000	0.000
125	A	348	CYS	0	0.006	0.009	26.518	-0.424	-0.424	0.000	0.000	0.000	0.000
126	A	349	HIS	0	-0.037	-0.007	23.749	-0.545	-0.545	0.000	0.000	0.000	0.000
127	A	350	ARG	1	0.992	0.988	23.215	11.018	11.018	0.000	0.000	0.000	0.000
128	A	351	ARG	1	0.782	0.867	22.595	12.288	12.288	0.000	0.000	0.000	0.000
129	A	352	LEU	0	0.008	0.008	20.483	-0.663	-0.663	0.000	0.000	0.000	0.000
130	A	353	VAL	0	-0.002	0.003	18.266	-0.908	-0.908	0.000	0.000	0.000	0.000
131	A	354	LEU	0	-0.011	-0.012	17.465	-0.878	-0.878	0.000	0.000	0.000	0.000
132	A	355	LEU	0	-0.003	0.004	17.064	-0.772	-0.772	0.000	0.000	0.000	0.000
133	A	356	GLU	-1	-0.835	-0.899	13.477	-20.479	-20.479	0.000	0.000	0.000	0.000
134	A	357	GLN	0	-0.020	-0.007	12.617	-2.291	-2.291	0.000	0.000	0.000	0.000
135	A	358	LYS	1	0.857	0.927	12.868	14.258	14.258	0.000	0.000	0.000	0.000
136	A	359	PHE	0	0.026	0.022	8.490	-1.385	-1.385	0.000	0.000	0.000	0.000
137	A	360	ASN	0	0.018	-0.001	8.378	-5.282	-5.282	0.000	0.000	0.000	0.000
138	A	361	LEU	0	-0.018	-0.010	8.287	-2.908	-2.908	0.000	0.000	0.000	0.000
139	A	362	HIS	0	-0.008	-0.002	8.532	0.294	0.294	0.000	0.000	0.000	0.000
142	A	365	LEU	0	-0.037	0.004	7.002	1.531	1.531	0.000	0.000	0.000	0.000
143	A	366	ASN	0	0.020	-0.012	7.468	2.699	2.699	0.000	0.000	0.000	0.000
147	A	370	GLU	-1	-0.736	-0.832	5.328	-37.196	-37.196	0.000	0.000	0.000	0.000
150	A	373	ALA	0	0.040	0.028	6.874	2.987	2.987	0.000	0.000	0.000	0.000
151	A	374	GLN	0	0.014	0.010	5.989	2.139	2.139	0.000	0.000	0.000	0.000
152	A	375	LYS	1	0.888	0.961	6.406	31.537	31.537	0.000	0.000	0.000	0.000
153	A	376	SER	0	-0.030	-0.016	10.104	1.632	1.632	0.000	0.000	0.000	0.000
154	A	377	ALA	0	0.028	0.030	12.974	1.477	1.477	0.000	0.000	0.000	0.000
155	A	378	PRO	0	0.014	0.001	13.898	-0.306	-0.306	0.000	0.000	0.000	0.000
156	A	379	HIS	0	-0.061	-0.030	14.976	-0.179	-0.179	0.000	0.000	0.000	0.000
157	A	380	ARG	1	0.790	0.910	15.012	16.103	16.103	0.000	0.000	0.000	0.000
158	A	381	ASP	-1	-0.784	-0.893	10.944	-25.764	-25.764	0.000	0.000	0.000	0.000
159	A	382	PHE	0	-0.027	-0.032	11.360	1.187	1.187	0.000	0.000	0.000	0.000
160	A	383	TYR	0	-0.003	0.007	13.253	1.536	1.536	0.000	0.000	0.000	0.000
161	A	384	ASN	0	0.024	-0.005	16.812	0.078	0.078	0.000	0.000	0.000	0.000
162	A	385	VAL	0	-0.015	0.012	14.490	0.951	0.951	0.000	0.000	0.000	0.000
163	A	386	ARG	1	0.838	0.935	17.790	13.291	13.291	0.000	0.000	0.000	0.000
164	A	387	LYS	1	0.828	0.927	16.825	16.089	16.089	0.000	0.000	0.000	0.000
165	A	388	VAL	0	-0.008	0.006	20.036	0.609	0.609	0.000	0.000	0.000	0.000
166	A	389	ASP	-1	-0.730	-0.862	22.147	-13.035	-13.035	0.000	0.000	0.000	0.000
167	A	390	THR	0	0.022	-0.009	22.582	0.617	0.617	0.000	0.000	0.000	0.000
168	A	391	HIS	1	0.772	0.884	25.107	11.719	11.719	0.000	0.000	0.000	0.000
169	A	392	VAL	0	0.038	0.032	26.684	-0.199	-0.199	0.000	0.000	0.000	0.000
170	A	393	HIS	0	0.027	0.030	29.158	0.648	0.648	0.000	0.000	0.000	0.000
171	A	394	HIS	0	0.033	-0.005	32.740	0.119	0.119	0.000	0.000	0.000	0.000
172	A	395	SER	0	0.034	-0.002	34.922	0.133	0.133	0.000	0.000	0.000	0.000
173	A	396	ALA	0	0.038	0.027	32.544	0.077	0.077	0.000	0.000	0.000	0.000
174	A	397	CYS	0	-0.044	0.012	30.787	-0.173	-0.173	0.000	0.000	0.000	0.000
175	A	398	MET	0	0.011	0.009	31.841	0.218	0.218	0.000	0.000	0.000	0.000
176	A	399	ASN	0	0.050	0.035	28.881	0.251	0.251	0.000	0.000	0.000	0.000
177	A	400	GLN	0	0.176	0.088	31.619	0.425	0.425	0.000	0.000	0.000	0.000
178	A	401	LYS	1	0.926	0.957	32.181	9.600	9.600	0.000	0.000	0.000	0.000
179	A	402	HIS	0	-0.075	-0.041	33.819	0.132	0.132	0.000	0.000	0.000	0.000
180	A	403	LEU	0	0.102	0.047	35.606	0.244	0.244	0.000	0.000	0.000	0.000
181	A	404	LEU	0	0.040	0.022	37.262	0.231	0.231	0.000	0.000	0.000	0.000
182	A	405	ARG	1	0.885	0.946	35.798	8.549	8.549	0.000	0.000	0.000	0.000
183	A	406	PHE	0	-0.002	0.016	39.852	0.174	0.174	0.000	0.000	0.000	0.000
184	A	407	ILE	0	0.084	0.053	41.551	0.216	0.216	0.000	0.000	0.000	0.000
185	A	408	LYS	1	0.889	0.946	43.134	6.874	6.874	0.000	0.000	0.000	0.000
186	A	409	SER	0	-0.111	-0.088	43.333	0.211	0.211	0.000	0.000	0.000	0.000
187	A	410	LYS	1	0.872	0.919	45.736	6.828	6.828	0.000	0.000	0.000	0.000
188	A	411	LEU	0	0.029	0.038	47.695	0.122	0.122	0.000	0.000	0.000	0.000
189	A	412	ARG	1	0.850	0.925	45.310	6.814	6.814	0.000	0.000	0.000	0.000
190	A	413	LYS	1	0.888	0.918	46.476	6.655	6.655	0.000	0.000	0.000	0.000
191	A	414	GLU	-1	-0.828	-0.896	51.174	-6.091	-6.091	0.000	0.000	0.000	0.000
192	A	415	PRO	0	-0.006	0.014	52.983	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	416	ASP	-1	-0.853	-0.932	54.528	-5.452	-5.452	0.000	0.000	0.000	0.000
194	A	417	GLU	-1	-0.829	-0.886	52.844	-5.764	-5.764	0.000	0.000	0.000	0.000
195	A	418	VAL	0	-0.015	-0.007	55.680	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	419	VAL	0	-0.046	-0.024	51.313	-0.093	-0.093	0.000	0.000	0.000	0.000
197	A	420	ILE	0	-0.003	-0.008	53.117	-0.067	-0.067	0.000	0.000	0.000	0.000
198	A	421	PHE	0	-0.049	-0.005	55.196	0.104	0.104	0.000	0.000	0.000	0.000
199	A	422	ARG	1	0.803	0.899	54.177	5.697	5.697	0.000	0.000	0.000	0.000
200	A	423	ASP	-1	-0.846	-0.932	58.416	-5.380	-5.380	0.000	0.000	0.000	0.000
201	A	424	GLY	0	-0.013	0.010	60.941	0.071	0.071	0.000	0.000	0.000	0.000
202	A	425	THR	0	-0.004	-0.007	61.944	0.100	0.100	0.000	0.000	0.000	0.000
203	A	426	TYR	0	-0.018	-0.019	59.352	-0.105	-0.105	0.000	0.000	0.000	0.000
204	A	427	LEU	0	0.003	0.023	56.666	0.051	0.051	0.000	0.000	0.000	0.000
205	A	428	THR	0	-0.010	-0.016	57.024	-0.105	-0.105	0.000	0.000	0.000	0.000
206	A	429	LEU	0	0.014	0.013	49.175	-0.088	-0.088	0.000	0.000	0.000	0.000
207	A	430	ARG	1	0.809	0.885	53.156	5.393	5.393	0.000	0.000	0.000	0.000
208	A	431	GLU	-1	-0.814	-0.885	55.073	-5.318	-5.318	0.000	0.000	0.000	0.000
209	A	432	VAL	0	-0.004	-0.012	51.199	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	433	PHE	0	-0.038	-0.046	47.098	-0.142	-0.142	0.000	0.000	0.000	0.000
211	A	434	GLU	-1	-0.879	-0.946	52.552	-5.496	-5.496	0.000	0.000	0.000	0.000
212	A	435	SER	0	-0.040	-0.019	55.459	0.048	0.048	0.000	0.000	0.000	0.000
213	A	436	LEU	0	-0.055	-0.029	50.133	0.003	0.003	0.000	0.000	0.000	0.000
214	A	437	ASP	-1	-0.940	-0.949	52.242	-5.929	-5.929	0.000	0.000	0.000	0.000
215	A	438	LEU	0	0.017	0.013	48.393	-0.056	-0.056	0.000	0.000	0.000	0.000
216	A	439	THR	0	-0.037	-0.011	48.199	-0.141	-0.141	0.000	0.000	0.000	0.000
217	A	440	GLY	0	0.002	-0.011	48.105	0.060	0.060	0.000	0.000	0.000	0.000
218	A	441	TYR	0	-0.121	-0.072	45.741	-0.182	-0.182	0.000	0.000	0.000	0.000
219	A	442	ASP	-1	-0.862	-0.933	44.810	-6.768	-6.768	0.000	0.000	0.000	0.000
220	A	443	LEU	0	-0.046	-0.006	42.964	-0.102	-0.102	0.000	0.000	0.000	0.000
221	A	444	ASN	0	-0.043	-0.033	39.330	-0.287	-0.287	0.000	0.000	0.000	0.000
222	A	445	VAL	0	0.008	-0.018	35.356	0.128	0.128	0.000	0.000	0.000	0.000
223	A	446	ASP	-1	-0.944	-0.953	38.046	-8.065	-8.065	0.000	0.000	0.000	0.000
224	A	447	LEU	0	0.032	0.017	39.498	0.186	0.186	0.000	0.000	0.000	0.000
225	A	448	LEU	0	-0.005	0.003	42.629	0.206	0.206	0.000	0.000	0.000	0.000
226	A	449	ASP	-1	-0.944	-0.998	42.798	-7.340	-7.340	0.000	0.000	0.000	0.000
227	A	450	VAL	0	0.038	0.030	45.458	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	451	HIS	0	-0.007	-0.007	46.497	0.189	0.189	0.000	0.000	0.000	0.000
229	A	452	ALA	0	-0.016	-0.018	50.714	0.051	0.051	0.000	0.000	0.000	0.000
230	A	453	ASP	-1	-0.885	-0.907	53.376	-5.829	-5.829	0.000	0.000	0.000	0.000
231	A	454	LYS	1	0.937	0.939	54.508	5.587	5.587	0.000	0.000	0.000	0.000
232	A	455	SER	0	-0.009	0.003	54.814	-0.080	-0.080	0.000	0.000	0.000	0.000
233	A	456	THR	0	-0.050	-0.011	53.780	0.045	0.045	0.000	0.000	0.000	0.000
234	A	457	PHE	0	0.013	0.002	49.864	-0.134	-0.134	0.000	0.000	0.000	0.000
235	A	458	HIS	0	0.038	0.013	49.009	0.123	0.123	0.000	0.000	0.000	0.000
236	A	459	ARG	1	0.909	0.959	45.710	6.723	6.723	0.000	0.000	0.000	0.000
237	A	460	PHE	0	0.068	0.027	43.284	-0.056	-0.056	0.000	0.000	0.000	0.000
238	A	461	ASP	-1	-0.772	-0.896	40.454	-7.933	-7.933	0.000	0.000	0.000	0.000
239	A	462	LYS	1	0.864	0.939	31.641	9.622	9.622	0.000	0.000	0.000	0.000
240	A	463	PHE	0	0.016	0.002	34.211	-0.041	-0.041	0.000	0.000	0.000	0.000
241	A	464	ASN	0	-0.050	-0.035	39.012	0.060	0.060	0.000	0.000	0.000	0.000
242	A	465	LEU	0	0.040	0.022	39.794	0.143	0.143	0.000	0.000	0.000	0.000
243	A	466	LYS	1	0.818	0.922	35.803	8.653	8.653	0.000	0.000	0.000	0.000
244	A	467	TYR	0	-0.012	-0.019	34.446	0.037	0.037	0.000	0.000	0.000	0.000
245	A	468	ASN	0	0.071	0.040	41.192	0.206	0.206	0.000	0.000	0.000	0.000
246	A	469	PRO	0	-0.030	0.000	44.848	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	470	CYS	0	-0.088	-0.041	46.902	0.125	0.125	0.000	0.000	0.000	0.000
248	A	471	GLY	0	0.014	-0.006	48.406	-0.099	-0.099	0.000	0.000	0.000	0.000
249	A	472	GLN	0	-0.027	-0.014	44.443	-0.104	-0.104	0.000	0.000	0.000	0.000
250	A	473	SER	0	0.038	0.017	45.746	0.184	0.184	0.000	0.000	0.000	0.000
251	A	474	ARG	0	0.054	0.011	47.931	0.095	0.095	0.000	0.000	0.000	0.000
252	A	475	LEU	0	0.042	0.014	45.208	-0.038	-0.038	0.000	0.000	0.000	0.000
253	A	476	ARG	1	0.850	0.928	39.317	7.619	7.619	0.000	0.000	0.000	0.000
254	A	477	GLU	-1	-0.874	-0.927	44.635	-6.290	-6.290	0.000	0.000	0.000	0.000
255	A	478	ILE	0	0.001	0.014	47.475	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	479	PHE	0	-0.018	-0.033	42.926	-0.039	-0.039	0.000	0.000	0.000	0.000
257	A	480	LEU	0	-0.049	-0.021	38.828	-0.194	-0.194	0.000	0.000	0.000	0.000
258	A	481	LYS	1	0.906	0.949	41.936	7.141	7.141	0.000	0.000	0.000	0.000
259	A	482	GLN	0	0.029	0.010	44.021	0.131	0.131	0.000	0.000	0.000	0.000
260	A	483	ASP	-1	-0.960	-0.972	46.070	-6.240	-6.240	0.000	0.000	0.000	0.000
261	A	484	ASN	0	-0.026	-0.029	47.851	0.117	0.117	0.000	0.000	0.000	0.000
262	A	485	LEU	0	0.029	0.018	50.614	0.050	0.050	0.000	0.000	0.000	0.000
263	A	486	ILE	0	-0.021	0.000	49.853	0.060	0.060	0.000	0.000	0.000	0.000
264	A	487	GLN	0	0.035	0.004	50.555	-0.154	-0.154	0.000	0.000	0.000	0.000
265	A	488	GLY	0	0.070	0.047	46.626	-0.112	-0.112	0.000	0.000	0.000	0.000
266	A	489	ARG	1	0.761	0.864	45.685	6.014	6.014	0.000	0.000	0.000	0.000
267	A	490	PHE	0	0.014	-0.002	44.995	-0.121	-0.121	0.000	0.000	0.000	0.000
268	A	491	LEU	0	0.033	0.035	39.541	-0.166	-0.166	0.000	0.000	0.000	0.000
269	A	492	GLY	0	0.039	0.031	40.852	-0.234	-0.234	0.000	0.000	0.000	0.000
270	A	493	GLU	-1	-0.813	-0.889	41.210	-7.069	-7.069	0.000	0.000	0.000	0.000
271	A	494	ILE	0	-0.050	-0.021	37.129	-0.178	-0.178	0.000	0.000	0.000	0.000
272	A	495	THR	0	0.006	-0.021	36.680	-0.306	-0.306	0.000	0.000	0.000	0.000
273	A	496	LYS	1	0.835	0.928	36.518	7.487	7.487	0.000	0.000	0.000	0.000
274	A	497	GLN	0	-0.090	-0.064	36.766	-0.178	-0.178	0.000	0.000	0.000	0.000
275	A	498	VAL	0	-0.033	-0.002	31.835	-0.198	-0.198	0.000	0.000	0.000	0.000
276	A	499	PHE	0	-0.023	-0.025	32.181	-0.338	-0.338	0.000	0.000	0.000	0.000
277	A	500	SER	0	0.017	-0.004	32.590	-0.139	-0.139	0.000	0.000	0.000	0.000
278	A	501	ASP	-1	-0.922	-0.947	30.401	-9.530	-9.530	0.000	0.000	0.000	0.000
279	A	502	LEU	0	-0.069	-0.024	27.033	-0.392	-0.392	0.000	0.000	0.000	0.000
280	A	503	GLU	-1	-0.844	-0.898	27.820	-9.461	-9.461	0.000	0.000	0.000	0.000
281	A	504	ALA	0	-0.084	-0.030	29.364	-0.151	-0.151	0.000	0.000	0.000	0.000
282	A	505	SER	0	-0.036	-0.037	23.695	-0.275	-0.275	0.000	0.000	0.000	0.000
283	A	506	LYS	1	0.928	0.986	24.007	11.079	11.079	0.000	0.000	0.000	0.000
284	A	507	TYR	0	-0.076	-0.055	20.791	0.273	0.273	0.000	0.000	0.000	0.000
285	A	508	GLN	0	0.043	0.022	20.382	-1.146	-1.146	0.000	0.000	0.000	0.000
286	A	509	MET	0	0.010	0.023	23.408	0.370	0.370	0.000	0.000	0.000	0.000
287	A	510	ALA	0	-0.012	-0.005	25.381	-0.364	-0.364	0.000	0.000	0.000	0.000
288	A	511	GLU	-1	-0.738	-0.834	27.042	-10.831	-10.831	0.000	0.000	0.000	0.000
289	A	512	TYR	0	0.018	0.014	29.573	-0.075	-0.075	0.000	0.000	0.000	0.000
290	A	513	ARG	1	0.781	0.871	28.638	10.642	10.642	0.000	0.000	0.000	0.000
291	A	514	ILE	0	0.026	0.009	34.499	0.036	0.036	0.000	0.000	0.000	0.000
292	A	515	SER	0	-0.074	-0.041	38.208	0.046	0.046	0.000	0.000	0.000	0.000
293	A	516	ILE	0	-0.026	0.010	40.938	0.150	0.150	0.000	0.000	0.000	0.000
294	A	517	TYR	0	-0.036	-0.028	43.277	-0.092	-0.092	0.000	0.000	0.000	0.000
295	A	518	GLY	0	0.043	0.024	45.878	0.012	0.012	0.000	0.000	0.000	0.000
296	A	519	ARG	1	0.895	0.941	48.392	6.455	6.455	0.000	0.000	0.000	0.000
297	A	520	LYS	1	0.920	0.945	51.124	5.966	5.966	0.000	0.000	0.000	0.000
298	A	521	MET	0	0.091	0.068	51.578	-0.132	-0.132	0.000	0.000	0.000	0.000
299	A	522	SER	0	-0.020	-0.011	52.391	-0.026	-0.026	0.000	0.000	0.000	0.000
300	A	523	GLU	-1	-0.754	-0.885	47.493	-6.682	-6.682	0.000	0.000	0.000	0.000
301	A	524	TRP	0	0.046	0.017	41.874	-0.176	-0.176	0.000	0.000	0.000	0.000
302	A	525	ASP	-1	-0.776	-0.884	47.308	-6.317	-6.317	0.000	0.000	0.000	0.000
303	A	526	GLN	0	-0.060	0.001	49.177	0.089	0.089	0.000	0.000	0.000	0.000
304	A	527	LEU	0	-0.028	-0.012	41.916	-0.060	-0.060	0.000	0.000	0.000	0.000
305	A	528	ALA	0	0.002	0.000	45.076	-0.091	-0.091	0.000	0.000	0.000	0.000
306	A	529	SER	0	-0.003	-0.015	46.147	-0.057	-0.057	0.000	0.000	0.000	0.000
307	A	530	TRP	0	-0.001	0.010	40.307	-0.087	-0.087	0.000	0.000	0.000	0.000
308	A	531	ILE	0	0.007	0.003	40.917	-0.077	-0.077	0.000	0.000	0.000	0.000
309	A	532	VAL	0	-0.033	-0.015	43.908	-0.055	-0.055	0.000	0.000	0.000	0.000
310	A	533	ASN	0	-0.056	-0.040	46.313	0.042	0.042	0.000	0.000	0.000	0.000
311	A	534	ASN	0	-0.040	-0.023	43.909	0.078	0.078	0.000	0.000	0.000	0.000
312	A	535	ASP	-1	-0.877	-0.943	42.820	-7.531	-7.531	0.000	0.000	0.000	0.000
313	A	536	LEU	0	-0.020	0.011	39.450	-0.213	-0.213	0.000	0.000	0.000	0.000
314	A	537	TYR	0	-0.040	-0.022	35.986	-0.075	-0.075	0.000	0.000	0.000	0.000
315	A	538	SER	0	-0.012	-0.060	33.139	-0.109	-0.109	0.000	0.000	0.000	0.000
316	A	539	GLU	-1	-0.923	-0.948	31.421	-9.459	-9.459	0.000	0.000	0.000	0.000
317	A	540	ASN	0	-0.045	-0.034	28.817	-0.443	-0.443	0.000	0.000	0.000	0.000
318	A	541	VAL	0	0.000	-0.006	29.242	-0.380	-0.380	0.000	0.000	0.000	0.000
319	A	542	VAL	0	-0.002	0.018	30.332	0.225	0.225	0.000	0.000	0.000	0.000
320	A	543	TRP	0	0.017	-0.005	32.789	-0.177	-0.177	0.000	0.000	0.000	0.000
321	A	544	LEU	0	-0.018	-0.001	31.253	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	545	ILE	0	0.003	0.010	35.306	0.073	0.073	0.000	0.000	0.000	0.000
323	A	546	GLN	0	-0.049	-0.016	35.511	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	547	LEU	0	0.066	0.025	38.188	0.183	0.183	0.000	0.000	0.000	0.000
325	A	548	PRO	0	-0.024	-0.021	40.388	-0.120	-0.120	0.000	0.000	0.000	0.000
326	A	549	ARG	1	0.875	0.952	36.150	8.612	8.612	0.000	0.000	0.000	0.000
327	A	550	LEU	0	0.001	0.011	42.930	0.028	0.028	0.000	0.000	0.000	0.000
328	A	551	TYR	0	0.026	-0.006	46.002	0.147	0.147	0.000	0.000	0.000	0.000
329	A	552	ASN	0	-0.001	-0.013	48.016	0.039	0.039	0.000	0.000	0.000	0.000
330	A	553	ILE	0	0.009	0.011	47.312	0.117	0.117	0.000	0.000	0.000	0.000
331	A	554	TYR	0	0.017	-0.010	45.712	0.133	0.133	0.000	0.000	0.000	0.000
332	A	555	LYS	1	0.819	0.920	52.293	5.684	5.684	0.000	0.000	0.000	0.000
333	A	556	ASP	-1	-0.975	-0.966	54.160	-5.648	-5.648	0.000	0.000	0.000	0.000
334	A	557	MET	0	-0.028	-0.033	52.969	0.075	0.075	0.000	0.000	0.000	0.000
335	A	558	GLY	0	-0.011	0.008	56.352	0.051	0.051	0.000	0.000	0.000	0.000
336	A	559	ILE	0	-0.075	-0.034	54.006	0.045	0.045	0.000	0.000	0.000	0.000
337	A	560	VAL	0	-0.004	0.001	52.441	-0.031	-0.031	0.000	0.000	0.000	0.000
338	A	561	THR	0	-0.053	-0.025	55.790	0.071	0.071	0.000	0.000	0.000	0.000
339	A	562	SER	0	0.033	-0.008	55.494	0.003	0.003	0.000	0.000	0.000	0.000
340	A	563	PHE	0	0.009	-0.005	45.915	-0.025	-0.025	0.000	0.000	0.000	0.000
341	A	564	GLN	0	-0.017	-0.029	51.176	-0.138	-0.138	0.000	0.000	0.000	0.000
342	A	565	ASN	0	0.053	0.030	52.710	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	566	ILE	0	-0.012	0.000	47.372	-0.019	-0.019	0.000	0.000	0.000	0.000
344	A	567	LEU	0	-0.018	-0.003	47.417	-0.113	-0.113	0.000	0.000	0.000	0.000
345	A	568	ASP	-1	-0.802	-0.908	49.588	-5.929	-5.929	0.000	0.000	0.000	0.000
346	A	569	ASN	0	-0.033	-0.041	50.526	0.048	0.048	0.000	0.000	0.000	0.000
347	A	570	ILE	0	-0.052	-0.026	44.442	-0.067	-0.067	0.000	0.000	0.000	0.000
348	A	571	PHE	0	-0.006	-0.019	43.344	-0.143	-0.143	0.000	0.000	0.000	0.000
349	A	572	ILE	0	0.053	0.046	48.408	0.068	0.068	0.000	0.000	0.000	0.000
350	A	573	PRO	0	-0.002	0.000	49.720	0.011	0.011	0.000	0.000	0.000	0.000
351	A	574	LEU	0	-0.027	-0.003	44.132	-0.018	-0.018	0.000	0.000	0.000	0.000
352	A	575	PHE	0	0.074	0.026	47.990	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	576	GLU	-1	-0.871	-0.921	50.244	-5.717	-5.717	0.000	0.000	0.000	0.000
354	A	577	ALA	0	-0.004	-0.008	48.993	0.048	0.048	0.000	0.000	0.000	0.000
355	A	578	THR	0	-0.072	-0.045	46.819	-0.111	-0.111	0.000	0.000	0.000	0.000
356	A	579	VAL	0	-0.021	0.004	49.832	-0.016	-0.016	0.000	0.000	0.000	0.000
357	A	580	ASP	-1	-0.798	-0.909	53.347	-5.629	-5.629	0.000	0.000	0.000	0.000
358	A	581	PRO	0	-0.031	-0.010	50.709	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	582	ASP	-1	-0.823	-0.919	52.313	-5.887	-5.887	0.000	0.000	0.000	0.000
360	A	583	SER	0	-0.040	-0.015	54.962	0.060	0.060	0.000	0.000	0.000	0.000
361	A	584	HIS	1	0.743	0.836	51.298	6.017	6.017	0.000	0.000	0.000	0.000
362	A	585	PRO	0	0.117	0.076	50.843	-0.174	-0.174	0.000	0.000	0.000	0.000
363	A	586	GLN	0	-0.083	-0.064	48.476	-0.025	-0.025	0.000	0.000	0.000	0.000
364	A	587	LEU	0	0.034	0.020	45.904	-0.160	-0.160	0.000	0.000	0.000	0.000
365	A	588	HIS	0	0.065	0.013	45.631	-0.230	-0.230	0.000	0.000	0.000	0.000
366	A	589	VAL	0	-0.092	-0.051	44.648	-0.139	-0.139	0.000	0.000	0.000	0.000
367	A	590	PHE	0	0.049	0.033	39.791	-0.149	-0.149	0.000	0.000	0.000	0.000
368	A	591	LEU	0	0.056	0.010	40.901	-0.238	-0.238	0.000	0.000	0.000	0.000
369	A	592	LYS	1	0.880	0.974	40.490	7.155	7.155	0.000	0.000	0.000	0.000
370	A	593	GLN	0	-0.045	-0.033	36.492	-0.215	-0.215	0.000	0.000	0.000	0.000
371	A	594	VAL	0	-0.048	-0.011	36.354	-0.251	-0.251	0.000	0.000	0.000	0.000
372	A	595	VAL	0	0.052	0.025	31.882	0.060	0.060	0.000	0.000	0.000	0.000
373	A	596	GLY	0	0.020	-0.005	34.455	-0.121	-0.121	0.000	0.000	0.000	0.000
374	A	597	PHE	0	-0.003	0.006	35.477	0.147	0.147	0.000	0.000	0.000	0.000
375	A	598	ASP	-1	-0.739	-0.855	32.411	-9.850	-9.850	0.000	0.000	0.000	0.000
376	A	599	LEU	0	0.006	-0.002	35.545	0.285	0.285	0.000	0.000	0.000	0.000
377	A	600	VAL	0	-0.027	-0.003	34.861	-0.192	-0.192	0.000	0.000	0.000	0.000
378	A	601	ASP	-1	-0.758	-0.885	36.866	-7.524	-7.524	0.000	0.000	0.000	0.000
379	A	602	ASP	-1	-0.833	-0.883	36.567	-8.759	-8.759	0.000	0.000	0.000	0.000
380	A	603	GLU	-1	-0.803	-0.890	32.725	-9.447	-9.447	0.000	0.000	0.000	0.000
381	A	604	SER	0	-0.091	-0.072	36.288	0.079	0.079	0.000	0.000	0.000	0.000
382	A	605	LYS	1	0.840	0.920	37.954	7.850	7.850	0.000	0.000	0.000	0.000
383	A	606	PRO	0	-0.018	-0.007	41.609	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	607	GLU	-1	-0.778	-0.864	40.714	-7.695	-7.695	0.000	0.000	0.000	0.000
385	A	608	ARG	1	0.867	0.932	44.805	6.409	6.409	0.000	0.000	0.000	0.000
386	A	609	ARG	1	0.920	0.947	39.209	7.930	7.930	0.000	0.000	0.000	0.000
387	A	610	PRO	0	0.010	0.016	43.520	0.149	0.149	0.000	0.000	0.000	0.000
388	A	611	THR	0	-0.006	-0.016	46.173	-0.085	-0.085	0.000	0.000	0.000	0.000
389	A	612	LYS	1	0.968	0.975	48.524	6.281	6.281	0.000	0.000	0.000	0.000
390	A	613	HIS	0	0.024	0.011	49.594	-0.019	-0.019	0.000	0.000	0.000	0.000
391	A	614	MET	0	-0.027	0.004	48.879	0.087	0.087	0.000	0.000	0.000	0.000
392	A	615	PRO	0	0.000	0.001	52.119	0.028	0.028	0.000	0.000	0.000	0.000
393	A	616	THR	0	0.101	0.051	52.534	-0.129	-0.129	0.000	0.000	0.000	0.000
394	A	617	PRO	0	0.026	0.022	50.867	0.055	0.055	0.000	0.000	0.000	0.000
395	A	618	ALA	0	0.041	0.011	52.878	0.016	0.016	0.000	0.000	0.000	0.000
396	A	619	GLN	0	0.023	0.029	56.244	0.019	0.019	0.000	0.000	0.000	0.000
397	A	620	TRP	0	-0.067	-0.013	50.611	0.038	0.038	0.000	0.000	0.000	0.000
398	A	621	THR	0	0.090	0.035	54.827	-0.038	-0.038	0.000	0.000	0.000	0.000
399	A	622	ASN	0	-0.052	-0.012	53.473	0.008	0.008	0.000	0.000	0.000	0.000
400	A	623	ALA	0	0.081	0.034	54.958	-0.060	-0.060	0.000	0.000	0.000	0.000
401	A	624	PHE	0	-0.027	-0.013	50.633	-0.087	-0.087	0.000	0.000	0.000	0.000
402	A	625	ASN	0	0.051	0.018	44.864	0.108	0.108	0.000	0.000	0.000	0.000
403	A	626	PRO	0	-0.015	0.014	46.939	-0.013	-0.013	0.000	0.000	0.000	0.000
404	A	627	ALA	0	0.016	0.004	43.747	-0.113	-0.113	0.000	0.000	0.000	0.000
405	A	628	PHE	0	-0.006	0.001	35.485	0.043	0.043	0.000	0.000	0.000	0.000
406	A	629	SER	0	0.027	-0.019	40.438	0.060	0.060	0.000	0.000	0.000	0.000
407	A	630	TYR	0	-0.071	-0.059	41.329	0.027	0.027	0.000	0.000	0.000	0.000
408	A	631	TYR	0	-0.033	-0.034	41.889	0.081	0.081	0.000	0.000	0.000	0.000
409	A	632	VAL	0	-0.005	-0.009	37.489	0.033	0.033	0.000	0.000	0.000	0.000
410	A	633	TYR	0	-0.011	-0.006	40.630	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	634	TYR	0	0.028	0.009	43.310	0.035	0.035	0.000	0.000	0.000	0.000
412	A	635	CYS	0	-0.065	-0.027	40.805	0.085	0.085	0.000	0.000	0.000	0.000
413	A	636	TYR	0	-0.041	-0.018	39.246	-0.083	-0.083	0.000	0.000	0.000	0.000
414	A	637	ALA	0	0.031	0.009	41.338	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	638	ASN	0	-0.002	-0.010	44.765	0.129	0.129	0.000	0.000	0.000	0.000
416	A	639	LEU	0	-0.005	0.000	39.150	0.031	0.031	0.000	0.000	0.000	0.000
417	A	640	TYR	0	-0.009	0.001	41.705	-0.046	-0.046	0.000	0.000	0.000	0.000
418	A	641	VAL	0	0.018	0.001	42.694	-0.008	-0.008	0.000	0.000	0.000	0.000
419	A	642	LEU	0	-0.002	0.015	43.759	0.081	0.081	0.000	0.000	0.000	0.000
420	A	643	ASN	0	0.002	-0.008	39.084	0.078	0.078	0.000	0.000	0.000	0.000
421	A	644	LYS	1	0.953	0.973	42.430	7.383	7.383	0.000	0.000	0.000	0.000
422	A	645	LEU	0	-0.010	0.006	44.674	0.131	0.131	0.000	0.000	0.000	0.000
423	A	646	ARG	1	0.828	0.897	42.226	7.370	7.370	0.000	0.000	0.000	0.000
424	A	647	GLU	-1	-0.758	-0.878	41.336	-7.615	-7.615	0.000	0.000	0.000	0.000
425	A	648	SER	0	-0.055	-0.010	43.882	0.076	0.076	0.000	0.000	0.000	0.000
426	A	649	LYS	1	0.814	0.889	47.564	6.189	6.189	0.000	0.000	0.000	0.000
427	A	650	GLY	0	0.027	0.026	44.922	0.058	0.058	0.000	0.000	0.000	0.000
428	A	651	MET	0	-0.133	-0.054	43.744	0.000	0.000	0.000	0.000	0.000	0.000
429	A	652	THR	0	0.012	-0.003	38.994	0.003	0.003	0.000	0.000	0.000	0.000
430	A	653	THR	0	-0.051	-0.044	37.837	0.141	0.141	0.000	0.000	0.000	0.000
431	A	654	ILE	0	-0.020	-0.008	37.052	-0.166	-0.166	0.000	0.000	0.000	0.000
432	A	655	THR	0	0.029	0.013	31.823	0.153	0.153	0.000	0.000	0.000	0.000
433	A	656	LEU	0	-0.006	0.006	35.115	0.006	0.006	0.000	0.000	0.000	0.000
434	A	657	ARG	1	0.825	0.892	27.635	10.578	10.578	0.000	0.000	0.000	0.000
435	A	658	PRO	0	0.033	0.003	32.067	-0.084	-0.084	0.000	0.000	0.000	0.000
436	A	659	HIS	0	-0.021	-0.028	31.227	-0.521	-0.521	0.000	0.000	0.000	0.000
437	A	660	SER	0	0.040	0.003	30.890	0.442	0.442	0.000	0.000	0.000	0.000
438	A	661	GLY	0	-0.007	-0.011	30.005	-0.424	-0.424	0.000	0.000	0.000	0.000
439	A	662	GLU	-1	-0.854	-0.929	28.929	-10.995	-10.995	0.000	0.000	0.000	0.000
440	A	663	ALA	0	-0.048	-0.032	30.098	-0.134	-0.134	0.000	0.000	0.000	0.000
441	A	664	GLY	0	0.032	0.023	32.959	0.058	0.058	0.000	0.000	0.000	0.000
442	A	665	ASP	-1	-0.851	-0.904	35.011	-8.516	-8.516	0.000	0.000	0.000	0.000
443	A	666	ILE	0	-0.037	-0.032	30.708	-0.171	-0.171	0.000	0.000	0.000	0.000
444	A	667	ASP	-1	-0.813	-0.932	34.259	-8.360	-8.360	0.000	0.000	0.000	0.000
445	A	668	HIS	1	0.762	0.876	34.472	8.730	8.730	0.000	0.000	0.000	0.000
446	A	669	LEU	0	0.014	0.004	29.285	-0.041	-0.041	0.000	0.000	0.000	0.000
447	A	670	ALA	0	0.024	0.009	32.730	-0.104	-0.104	0.000	0.000	0.000	0.000
448	A	671	ALA	0	0.011	0.000	34.935	0.046	0.046	0.000	0.000	0.000	0.000
449	A	672	THR	0	0.010	0.001	31.608	0.061	0.061	0.000	0.000	0.000	0.000
450	A	673	PHE	0	-0.012	0.002	30.381	-0.107	-0.107	0.000	0.000	0.000	0.000
451	A	674	LEU	0	-0.036	-0.004	32.817	-0.065	-0.065	0.000	0.000	0.000	0.000
452	A	675	THR	0	0.026	0.009	35.895	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	676	CYS	0	-0.068	-0.006	32.863	0.151	0.151	0.000	0.000	0.000	0.000
454	A	677	HIS	0	0.098	0.050	28.936	-0.164	-0.164	0.000	0.000	0.000	0.000
455	A	678	SER	0	0.024	0.027	26.244	-0.114	-0.114	0.000	0.000	0.000	0.000
456	A	679	ILE	0	-0.064	-0.029	26.185	0.427	0.427	0.000	0.000	0.000	0.000
457	A	680	ALA	0	-0.012	-0.009	26.690	-0.413	-0.413	0.000	0.000	0.000	0.000
458	A	681	HIS	0	0.041	0.016	25.478	-0.350	-0.350	0.000	0.000	0.000	0.000
459	A	682	GLY	0	0.028	0.018	25.049	-0.481	-0.481	0.000	0.000	0.000	0.000
460	A	683	ILE	0	0.028	0.030	23.757	-0.231	-0.231	0.000	0.000	0.000	0.000
461	A	684	ASN	0	-0.045	-0.058	25.647	-0.183	-0.183	0.000	0.000	0.000	0.000
462	A	685	LEU	0	0.062	0.030	24.276	0.272	0.272	0.000	0.000	0.000	0.000
463	A	686	ARG	1	0.893	0.976	23.685	12.570	12.570	0.000	0.000	0.000	0.000
464	A	687	LYS	1	0.893	0.956	24.904	10.271	10.271	0.000	0.000	0.000	0.000
465	A	688	SER	0	-0.035	-0.018	27.734	0.601	0.601	0.000	0.000	0.000	0.000
466	A	689	PRO	0	0.021	0.012	25.906	-0.220	-0.220	0.000	0.000	0.000	0.000
467	A	690	VAL	0	0.035	0.021	26.577	-0.309	-0.309	0.000	0.000	0.000	0.000
468	A	691	LEU	0	0.026	0.015	28.569	-0.159	-0.159	0.000	0.000	0.000	0.000
469	A	692	GLN	0	-0.001	0.001	21.382	-0.836	-0.836	0.000	0.000	0.000	0.000
470	A	693	TYR	0	0.006	-0.016	23.227	-0.223	-0.223	0.000	0.000	0.000	0.000
471	A	694	LEU	0	0.026	0.012	25.177	-0.144	-0.144	0.000	0.000	0.000	0.000
472	A	695	TYR	0	0.025	-0.013	24.809	0.115	0.115	0.000	0.000	0.000	0.000
473	A	696	TYR	0	-0.013	0.011	18.595	0.025	0.025	0.000	0.000	0.000	0.000
474	A	697	LEU	0	0.018	0.005	22.920	-0.154	-0.154	0.000	0.000	0.000	0.000
475	A	698	ALA	0	-0.005	-0.010	25.489	0.009	0.009	0.000	0.000	0.000	0.000
476	A	699	GLN	0	-0.060	-0.027	19.976	-0.162	-0.162	0.000	0.000	0.000	0.000
477	A	700	ILE	0	-0.041	-0.009	23.964	-0.115	-0.115	0.000	0.000	0.000	0.000
478	A	701	GLY	0	0.054	0.036	22.769	0.261	0.261	0.000	0.000	0.000	0.000
479	A	702	LEU	0	-0.077	-0.051	21.799	0.622	0.622	0.000	0.000	0.000	0.000
480	A	703	ALA	0	0.047	0.040	21.568	-0.698	-0.698	0.000	0.000	0.000	0.000
481	A	704	MET	0	-0.057	-0.020	20.541	0.173	0.173	0.000	0.000	0.000	0.000
482	A	705	SER	0	0.027	0.018	21.509	-0.270	-0.270	0.000	0.000	0.000	0.000
483	A	706	PRO	0	-0.028	-0.020	18.744	0.546	0.546	0.000	0.000	0.000	0.000
484	A	707	LEU	0	0.009	0.005	21.603	0.337	0.337	0.000	0.000	0.000	0.000
485	A	708	SER	0	-0.016	-0.037	23.286	0.552	0.552	0.000	0.000	0.000	0.000
486	A	709	ASN	0	-0.050	-0.053	24.663	-0.147	-0.147	0.000	0.000	0.000	0.000
487	A	710	ASN	0	0.012	-0.003	24.077	0.170	0.170	0.000	0.000	0.000	0.000
488	A	711	SER	0	-0.049	-0.010	26.187	0.286	0.286	0.000	0.000	0.000	0.000
489	A	712	LEU	0	-0.055	-0.026	29.467	0.372	0.372	0.000	0.000	0.000	0.000
490	A	713	PHE	0	0.000	0.001	29.555	0.076	0.076	0.000	0.000	0.000	0.000
491	A	714	LEU	0	-0.107	-0.065	24.286	0.044	0.044	0.000	0.000	0.000	0.000
492	A	715	ASP	-1	-0.816	-0.899	23.801	-13.689	-13.689	0.000	0.000	0.000	0.000
493	A	716	TYR	0	0.088	0.039	17.339	-0.545	-0.545	0.000	0.000	0.000	0.000
494	A	717	HIS	0	-0.011	-0.009	18.776	-1.244	-1.244	0.000	0.000	0.000	0.000
495	A	718	ARG	1	0.866	0.934	19.706	12.103	12.103	0.000	0.000	0.000	0.000
496	A	719	ASN	0	0.004	0.012	20.205	0.063	0.063	0.000	0.000	0.000	0.000
497	A	720	PRO	0	-0.029	-0.016	19.264	-0.635	-0.635	0.000	0.000	0.000	0.000
498	A	721	PHE	0	0.065	0.025	14.120	-0.557	-0.557	0.000	0.000	0.000	0.000
499	A	722	PRO	0	0.033	0.029	13.293	-0.510	-0.510	0.000	0.000	0.000	0.000
500	A	723	VAL	0	0.015	0.003	13.645	-0.953	-0.953	0.000	0.000	0.000	0.000
501	A	724	PHE	0	-0.040	-0.040	15.805	0.197	0.197	0.000	0.000	0.000	0.000
502	A	725	PHE	0	0.072	0.039	9.071	0.207	0.207	0.000	0.000	0.000	0.000
503	A	726	LEU	0	-0.016	-0.006	9.459	-0.643	-0.643	0.000	0.000	0.000	0.000
504	A	727	ARG	1	0.747	0.847	12.485	16.647	16.647	0.000	0.000	0.000	0.000
505	A	728	GLY	0	0.033	0.034	15.060	0.737	0.737	0.000	0.000	0.000	0.000
506	A	729	LEU	0	-0.034	-0.026	16.170	1.124	1.124	0.000	0.000	0.000	0.000
507	A	730	ASN	0	0.000	0.025	17.670	-1.402	-1.402	0.000	0.000	0.000	0.000
508	A	731	VAL	0	-0.022	-0.019	16.205	0.737	0.737	0.000	0.000	0.000	0.000
509	A	732	SER	0	0.023	0.018	17.715	-0.387	-0.387	0.000	0.000	0.000	0.000
510	A	733	LEU	0	-0.028	0.004	15.044	0.415	0.415	0.000	0.000	0.000	0.000
511	A	734	SER	0	-0.044	-0.019	18.894	0.464	0.464	0.000	0.000	0.000	0.000
512	A	735	THR	0	-0.002	-0.046	22.379	-0.399	-0.399	0.000	0.000	0.000	0.000
513	A	736	ASP	-1	-0.810	-0.872	24.638	-10.402	-10.402	0.000	0.000	0.000	0.000
514	A	737	ASP	-1	-0.829	-0.928	28.110	-9.378	-9.378	0.000	0.000	0.000	0.000
515	A	738	PRO	0	0.008	-0.011	26.941	0.028	0.028	0.000	0.000	0.000	0.000
516	A	739	LEU	0	-0.107	-0.038	28.502	-0.033	-0.033	0.000	0.000	0.000	0.000
517	A	740	GLN	0	-0.016	-0.012	31.352	0.206	0.206	0.000	0.000	0.000	0.000
518	A	741	ILE	0	-0.045	-0.005	25.414	-0.026	-0.026	0.000	0.000	0.000	0.000
519	A	742	HIS	0	-0.022	-0.014	22.455	0.195	0.195	0.000	0.000	0.000	0.000
520	A	743	LEU	0	-0.012	-0.006	24.750	0.481	0.481	0.000	0.000	0.000	0.000
521	A	744	THR	0	-0.120	-0.083	21.573	0.306	0.306	0.000	0.000	0.000	0.000
522	A	745	LYS	1	0.891	0.926	24.978	10.649	10.649	0.000	0.000	0.000	0.000
523	A	746	GLU	-1	-0.849	-0.908	21.952	-12.984	-12.984	0.000	0.000	0.000	0.000
524	A	747	PRO	0	0.036	0.031	21.827	-0.645	-0.645	0.000	0.000	0.000	0.000
525	A	748	LEU	0	0.073	0.030	19.699	-0.513	-0.513	0.000	0.000	0.000	0.000
526	A	749	VAL	0	0.004	-0.003	16.782	-0.908	-0.908	0.000	0.000	0.000	0.000
527	A	750	GLU	-1	-0.767	-0.862	17.005	-14.128	-14.128	0.000	0.000	0.000	0.000
528	A	751	GLU	-1	-0.809	-0.901	17.874	-15.208	-15.208	0.000	0.000	0.000	0.000
529	A	752	TYR	0	-0.001	-0.026	14.050	-1.115	-1.115	0.000	0.000	0.000	0.000
530	A	753	SER	0	-0.020	0.003	13.342	-2.109	-2.109	0.000	0.000	0.000	0.000
531	A	754	ILE	0	0.001	-0.010	13.506	-1.118	-1.118	0.000	0.000	0.000	0.000
532	A	755	ALA	0	-0.011	0.000	14.413	-0.753	-0.753	0.000	0.000	0.000	0.000
533	A	756	ALA	0	-0.008	-0.011	9.491	-1.532	-1.532	0.000	0.000	0.000	0.000
534	A	757	SER	0	0.018	-0.003	9.696	-2.176	-2.176	0.000	0.000	0.000	0.000
535	A	758	VAL	0	-0.093	-0.041	11.723	-0.485	-0.485	0.000	0.000	0.000	0.000
536	A	759	TRP	0	-0.042	-0.021	12.044	-0.141	-0.141	0.000	0.000	0.000	0.000
537	A	760	LYS	1	0.915	0.972	6.922	27.627	27.627	0.000	0.000	0.000	0.000
538	A	761	LEU	0	-0.004	0.010	7.047	-3.048	-3.048	0.000	0.000	0.000	0.000
541	A	764	CYS	0	0.015	0.031	5.144	5.313	5.313	0.000	0.000	0.000	0.000
542	A	765	ASP	-1	-0.749	-0.843	5.287	-42.379	-42.379	0.000	0.000	0.000	0.000
543	A	766	LEU	0	0.012	0.008	8.053	3.113	3.113	0.000	0.000	0.000	0.000
544	A	767	CYS	0	-0.026	-0.013	9.968	2.797	2.797	0.000	0.000	0.000	0.000
545	A	768	GLU	-1	-0.806	-0.885	10.704	-23.116	-23.116	0.000	0.000	0.000	0.000
546	A	769	ILE	0	-0.017	-0.002	11.629	1.721	1.721	0.000	0.000	0.000	0.000
547	A	770	ALA	0	-0.008	0.002	14.107	1.377	1.377	0.000	0.000	0.000	0.000
548	A	771	ARG	1	0.933	0.986	15.296	17.906	17.906	0.000	0.000	0.000	0.000
549	A	772	ASN	0	-0.046	-0.051	16.594	0.483	0.483	0.000	0.000	0.000	0.000
550	A	773	SER	0	-0.020	-0.016	18.295	1.068	1.068	0.000	0.000	0.000	0.000
551	A	774	VAL	0	0.016	-0.005	20.316	0.846	0.846	0.000	0.000	0.000	0.000
552	A	775	TYR	0	-0.065	-0.058	20.142	0.329	0.329	0.000	0.000	0.000	0.000
553	A	776	GLN	0	-0.017	-0.006	20.418	0.737	0.737	0.000	0.000	0.000	0.000
554	A	777	SER	0	-0.081	-0.038	24.605	0.462	0.462	0.000	0.000	0.000	0.000
555	A	778	GLY	0	0.023	0.011	26.738	0.055	0.055	0.000	0.000	0.000	0.000
556	A	779	PHE	0	-0.019	-0.007	27.208	0.259	0.259	0.000	0.000	0.000	0.000
557	A	780	SER	0	0.058	0.020	30.013	-0.193	-0.193	0.000	0.000	0.000	0.000
558	A	781	HIS	0	0.149	0.106	30.177	-0.412	-0.412	0.000	0.000	0.000	0.000
559	A	782	ALA	0	-0.020	-0.006	29.959	-0.299	-0.299	0.000	0.000	0.000	0.000
560	A	783	LEU	0	0.000	0.012	28.445	-0.188	-0.188	0.000	0.000	0.000	0.000
561	A	784	LYS	1	0.899	0.942	25.805	10.993	10.993	0.000	0.000	0.000	0.000
562	A	785	SER	0	-0.013	-0.025	25.220	-0.515	-0.515	0.000	0.000	0.000	0.000
563	A	786	HIS	0	-0.056	-0.030	26.055	-0.425	-0.425	0.000	0.000	0.000	0.000
564	A	787	TRP	0	-0.025	-0.027	23.030	-0.496	-0.496	0.000	0.000	0.000	0.000
565	A	788	ILE	0	0.005	0.018	19.600	-0.612	-0.612	0.000	0.000	0.000	0.000
566	A	789	GLY	0	0.070	0.020	20.990	-0.484	-0.484	0.000	0.000	0.000	0.000
567	A	790	LYS	1	0.874	0.911	23.602	11.183	11.183	0.000	0.000	0.000	0.000
568	A	791	ASP	-1	-0.799	-0.873	24.764	-10.918	-10.918	0.000	0.000	0.000	0.000
569	A	792	TYR	0	-0.033	-0.027	23.406	-0.119	-0.119	0.000	0.000	0.000	0.000
570	A	793	TYR	0	0.062	0.049	24.306	-0.398	-0.398	0.000	0.000	0.000	0.000
571	A	794	LYS	1	0.902	0.955	24.792	11.384	11.384	0.000	0.000	0.000	0.000
572	A	795	ARG	1	0.755	0.899	23.331	11.676	11.676	0.000	0.000	0.000	0.000
573	A	796	GLY	0	0.043	0.014	20.919	0.085	0.085	0.000	0.000	0.000	0.000
574	A	797	PRO	0	-0.086	-0.052	17.843	-0.210	-0.210	0.000	0.000	0.000	0.000
575	A	798	ASP	-1	-0.883	-0.945	19.367	-13.309	-13.309	0.000	0.000	0.000	0.000
576	A	799	GLY	0	0.020	0.030	21.986	0.439	0.439	0.000	0.000	0.000	0.000
577	A	800	ASN	0	-0.070	-0.057	15.141	-0.089	-0.089	0.000	0.000	0.000	0.000
578	A	801	ASP	-1	-0.845	-0.912	18.669	-14.712	-14.712	0.000	0.000	0.000	0.000
579	A	802	ILE	0	0.018	0.016	11.728	-0.230	-0.230	0.000	0.000	0.000	0.000
580	A	803	HIS	0	0.017	0.003	15.640	-0.607	-0.607	0.000	0.000	0.000	0.000
581	A	804	LYS	1	0.812	0.915	17.975	12.605	12.605	0.000	0.000	0.000	0.000
582	A	805	THR	0	0.012	0.005	15.139	0.195	0.195	0.000	0.000	0.000	0.000
583	A	806	ASN	0	0.014	-0.002	10.375	-0.692	-0.692	0.000	0.000	0.000	0.000
584	A	807	VAL	0	-0.011	0.003	10.738	-1.988	-1.988	0.000	0.000	0.000	0.000
585	A	808	PRO	0	0.000	-0.006	8.101	1.583	1.583	0.000	0.000	0.000	0.000
586	A	809	HIS	0	0.053	0.013	11.410	-1.076	-1.076	0.000	0.000	0.000	0.000
587	A	810	ILE	0	0.003	0.005	9.252	0.421	0.421	0.000	0.000	0.000	0.000
588	A	811	ARG	1	0.697	0.812	6.103	35.526	35.526	0.000	0.000	0.000	0.000
589	A	812	VAL	0	0.028	0.008	11.397	0.805	0.805	0.000	0.000	0.000	0.000
590	A	813	GLU	-1	-0.818	-0.899	14.978	-17.329	-17.329	0.000	0.000	0.000	0.000
591	A	814	PHE	0	-0.016	-0.007	12.791	0.700	0.700	0.000	0.000	0.000	0.000
592	A	815	ARG	1	0.826	0.894	12.152	24.395	24.395	0.000	0.000	0.000	0.000
593	A	816	ASP	-1	-0.797	-0.902	15.928	-13.374	-13.374	0.000	0.000	0.000	0.000
594	A	817	THR	0	-0.027	-0.017	17.466	1.170	1.170	0.000	0.000	0.000	0.000
595	A	818	ILE	0	-0.016	0.001	15.955	0.775	0.775	0.000	0.000	0.000	0.000
596	A	819	TRP	0	-0.008	-0.010	19.012	0.714	0.714	0.000	0.000	0.000	0.000
597	A	820	LYS	1	0.895	0.943	21.279	14.354	14.354	0.000	0.000	0.000	0.000
598	A	821	GLU	-1	-0.847	-0.916	20.259	-14.646	-14.646	0.000	0.000	0.000	0.000
599	A	822	GLU	-1	-0.788	-0.873	21.134	-13.123	-13.123	0.000	0.000	0.000	0.000
600	A	823	MET	0	-0.010	-0.005	24.031	0.791	0.791	0.000	0.000	0.000	0.000
601	A	824	GLN	0	0.027	0.015	26.648	0.748	0.748	0.000	0.000	0.000	0.000
602	A	825	GLN	0	-0.014	0.012	26.425	0.008	0.008	0.000	0.000	0.000	0.000
603	A	826	VAL	0	-0.042	-0.025	27.853	0.427	0.427	0.000	0.000	0.000	0.000
604	A	827	TYR	0	-0.037	-0.042	30.147	0.215	0.215	0.000	0.000	0.000	0.000
605	A	828	LEU	0	-0.010	0.003	31.909	0.257	0.257	0.000	0.000	0.000	0.000
606	A	829	GLY	0	0.007	0.005	31.632	0.316	0.316	0.000	0.000	0.000	0.000
607	A	830	LYS	1	0.770	0.873	32.855	9.115	9.115	0.000	0.000	0.000	0.000
608	A	831	ALA	0	0.023	0.006	30.106	0.122	0.122	0.000	0.000	0.000	0.000
609	A	832	VAL	0	-0.011	-0.010	31.788	0.111	0.111	0.000	0.000	0.000	0.000
610	A	833	ILE	0	-0.031	-0.010	29.665	0.141	0.141	0.000	0.000	0.000	0.000
611	A	834	SER	0	0.027	0.015	29.051	-0.196	-0.196	0.000	0.000	0.000	0.000
612	A	835	ASP	-1	-0.860	-0.939	28.301	-11.050	-11.050	0.000	0.000	0.000	0.000
613	A	836	GLU	-1	-0.871	-0.925	28.224	-10.077	-10.077	0.000	0.000	0.000	0.000
614	A	837	VAL	0	-0.075	-0.039	24.264	-0.105	-0.105	0.000	0.000	0.000	0.000
615	A	838	VAL	0	-0.023	-0.024	27.141	0.314	0.314	0.000	0.000	0.000	0.000
616	A	839	PRO	-1	-0.910	-0.937	28.372	-11.021	-11.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:212:GLN)