FMO DATABASE

FMODB ID: 191JZ

Calculation Name: 4OON-A-Xray547

Preferred Name: Penicillin-binding protein 1A

Target Type: SINGLE PROTEIN

Ligand Name: (4z,8s,11e,14s)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid

Ligand 3-letter code: 2U4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4OON

Chain ID: A

ChEMBL ID: CHEMBL3259512

UniProt ID: Q07806

Base Structure: X-ray

Registration Date: 2025-10-05

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	502
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9580439.006039
FMO2-HF: Nuclear repulsion	9385341.983915
FMO2-HF: Total energy	-195097.022124
FMO2-MP2: Total energy	-195666.653219

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:47:PRO)

Summations of interaction energy for fragment #1(A:47:PRO)

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.
-148.975	-134.839	10.216	-11.533	-12.818	-0.123

Interaction energy analysis for fragmet #1(A:47:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.820 / q_NPA : 0.912

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	49	LYS	1	0.894	0.955	2.910	63.086	65.098	0.068	-0.642	-1.437	0.002
14	A	60	GLU	-1	-0.867	-0.935	2.507	-61.832	-59.524	0.977	-1.441	-1.845	-0.020
15	A	61	PHE	0	-0.021	-0.022	4.134	6.699	6.910	-0.001	-0.055	-0.154	0.000
16	A	62	GLY	0	-0.013	-0.021	2.366	-21.924	-19.722	2.313	-2.349	-2.166	-0.025
17	A	63	GLU	-1	-0.920	-0.963	3.658	-24.618	-24.528	0.009	-0.066	-0.033	-0.001
44	A	281	TYR	0	-0.012	-0.008	3.608	-6.515	-6.288	0.006	-0.098	-0.135	0.000
45	A	282	THR	0	0.028	0.010	2.464	-34.469	-31.975	4.801	-3.755	-3.539	-0.043
46	A	283	GLU	-1	-0.833	-0.906	2.388	-64.147	-61.017	1.532	-2.577	-2.084	-0.032
47	A	284	GLY	0	-0.074	-0.039	2.631	0.184	1.423	0.477	-0.744	-0.973	-0.003
48	A	285	TYR	0	-0.043	-0.022	3.368	9.087	9.310	0.034	0.194	-0.452	-0.001
4	A	50	VAL	0	0.007	0.010	5.834	3.010	3.010	0.000	0.000	0.000	0.000
5	A	51	TYR	0	0.050	0.022	8.440	-0.958	-0.958	0.000	0.000	0.000	0.000
6	A	52	SER	0	-0.037	-0.033	12.163	0.339	0.339	0.000	0.000	0.000	0.000
7	A	53	GLU	-1	-0.827	-0.906	15.951	-14.167	-14.167	0.000	0.000	0.000	0.000
8	A	54	ASP	-1	-0.865	-0.880	18.650	-14.895	-14.895	0.000	0.000	0.000	0.000
9	A	55	GLY	0	-0.002	-0.008	15.353	0.338	0.338	0.000	0.000	0.000	0.000
10	A	56	LYS	1	0.923	0.979	14.305	14.938	14.938	0.000	0.000	0.000	0.000
11	A	57	LEU	0	-0.005	-0.010	7.154	-0.361	-0.361	0.000	0.000	0.000	0.000
12	A	58	ILE	0	-0.049	-0.023	10.986	1.457	1.457	0.000	0.000	0.000	0.000
13	A	59	SER	0	-0.027	-0.032	8.744	1.342	1.342	0.000	0.000	0.000	0.000
18	A	64	MET	-1	-0.938	-0.957	6.366	-30.542	-30.542	0.000	0.000	0.000	0.000
19	A	256	THR	0	0.011	-0.001	8.686	0.582	0.582	0.000	0.000	0.000	0.000
20	A	257	PRO	0	-0.067	-0.038	10.212	0.056	0.056	0.000	0.000	0.000	0.000
21	A	258	GLU	-1	-0.848	-0.908	11.840	-18.555	-18.555	0.000	0.000	0.000	0.000
22	A	259	LEU	0	-0.054	-0.025	14.156	1.497	1.497	0.000	0.000	0.000	0.000
23	A	260	ASN	0	0.008	0.000	14.734	-1.546	-1.546	0.000	0.000	0.000	0.000
24	A	261	ALA	0	0.032	0.009	15.357	1.025	1.025	0.000	0.000	0.000	0.000
25	A	262	PRO	0	0.046	0.025	14.510	-0.653	-0.653	0.000	0.000	0.000	0.000
26	A	263	TYR	0	0.026	0.000	15.473	-0.475	-0.475	0.000	0.000	0.000	0.000
27	A	264	ILE	0	0.013	0.009	15.089	0.187	0.187	0.000	0.000	0.000	0.000
28	A	265	ALA	0	0.005	0.010	11.531	-0.562	-0.562	0.000	0.000	0.000	0.000
29	A	266	GLU	-1	-0.809	-0.877	11.995	-23.249	-23.249	0.000	0.000	0.000	0.000
30	A	267	MET	0	-0.036	-0.001	13.873	0.021	0.021	0.000	0.000	0.000	0.000
31	A	268	ALA	0	0.050	0.027	12.105	0.024	0.024	0.000	0.000	0.000	0.000
32	A	269	ARG	1	0.826	0.881	8.365	23.347	23.347	0.000	0.000	0.000	0.000
33	A	270	ALA	0	-0.035	-0.017	10.638	-0.483	-0.483	0.000	0.000	0.000	0.000
34	A	271	GLU	-1	-0.894	-0.962	13.833	-17.458	-17.458	0.000	0.000	0.000	0.000
35	A	272	MET	0	-0.028	-0.008	8.723	0.973	0.973	0.000	0.000	0.000	0.000
36	A	273	VAL	0	-0.027	-0.011	9.743	-0.237	-0.237	0.000	0.000	0.000	0.000
37	A	274	GLY	0	-0.031	-0.011	11.853	0.905	0.905	0.000	0.000	0.000	0.000
38	A	275	ARG	1	0.863	0.945	13.497	19.842	19.842	0.000	0.000	0.000	0.000
39	A	276	TYR	0	0.027	-0.001	10.150	0.607	0.607	0.000	0.000	0.000	0.000
40	A	277	GLY	0	0.023	0.027	11.433	-0.430	-0.430	0.000	0.000	0.000	0.000
41	A	278	SER	0	-0.003	-0.017	9.307	-1.145	-1.145	0.000	0.000	0.000	0.000
42	A	279	GLU	-1	-0.845	-0.915	7.440	-34.133	-34.133	0.000	0.000	0.000	0.000
43	A	280	ALA	0	-0.017	-0.007	6.003	-5.365	-5.365	0.000	0.000	0.000	0.000
49	A	286	LYS	1	0.857	0.926	6.094	23.905	23.905	0.000	0.000	0.000	0.000
50	A	287	VAL	0	0.020	0.003	8.469	3.005	3.005	0.000	0.000	0.000	0.000
51	A	288	ILE	0	-0.015	0.001	11.288	-0.085	-0.085	0.000	0.000	0.000	0.000
52	A	289	THR	0	-0.043	-0.044	13.896	0.928	0.928	0.000	0.000	0.000	0.000
53	A	290	THR	0	0.006	-0.018	16.394	0.193	0.193	0.000	0.000	0.000	0.000
54	A	291	VAL	0	-0.049	-0.002	17.744	0.902	0.902	0.000	0.000	0.000	0.000
55	A	292	ARG	1	0.876	0.935	19.333	11.794	11.794	0.000	0.000	0.000	0.000
56	A	293	SER	0	-0.011	-0.055	18.880	0.360	0.360	0.000	0.000	0.000	0.000
57	A	294	ASP	-1	-0.786	-0.869	20.534	-11.891	-11.891	0.000	0.000	0.000	0.000
58	A	295	LEU	0	-0.004	-0.006	24.296	0.319	0.319	0.000	0.000	0.000	0.000
59	A	296	GLN	0	0.068	0.014	19.070	0.432	0.432	0.000	0.000	0.000	0.000
60	A	297	ASN	0	-0.021	-0.005	20.533	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	298	ALA	0	0.047	0.037	23.444	0.321	0.321	0.000	0.000	0.000	0.000
62	A	299	ALA	0	-0.001	0.004	24.780	0.436	0.436	0.000	0.000	0.000	0.000
63	A	300	SER	0	-0.006	-0.025	22.337	0.086	0.086	0.000	0.000	0.000	0.000
64	A	301	GLN	0	-0.090	-0.019	24.709	-0.070	-0.070	0.000	0.000	0.000	0.000
65	A	302	SER	0	-0.025	-0.034	27.608	0.418	0.418	0.000	0.000	0.000	0.000
66	A	303	VAL	0	-0.015	-0.015	27.431	0.376	0.376	0.000	0.000	0.000	0.000
67	A	304	ARG	1	0.853	0.918	24.510	12.044	12.044	0.000	0.000	0.000	0.000
68	A	305	ASP	-1	-0.776	-0.901	29.493	-9.456	-9.456	0.000	0.000	0.000	0.000
69	A	306	GLY	0	0.009	0.000	32.529	0.282	0.282	0.000	0.000	0.000	0.000
70	A	307	LEU	0	-0.024	-0.021	30.189	0.272	0.272	0.000	0.000	0.000	0.000
71	A	308	ILE	0	0.019	0.018	31.037	0.193	0.193	0.000	0.000	0.000	0.000
72	A	309	ASP	-1	-0.920	-0.959	34.985	-8.072	-8.072	0.000	0.000	0.000	0.000
73	A	310	TYR	0	-0.094	-0.072	36.842	0.253	0.253	0.000	0.000	0.000	0.000
74	A	311	ASP	-1	-0.802	-0.884	36.176	-8.245	-8.245	0.000	0.000	0.000	0.000
75	A	312	GLN	0	0.038	0.015	38.024	0.127	0.127	0.000	0.000	0.000	0.000
76	A	313	ARG	1	0.720	0.831	40.353	7.820	7.820	0.000	0.000	0.000	0.000
77	A	314	HIS	1	0.766	0.855	41.473	7.560	7.560	0.000	0.000	0.000	0.000
78	A	315	GLY	0	0.053	0.038	42.818	0.101	0.101	0.000	0.000	0.000	0.000
79	A	316	TYR	0	-0.002	-0.002	38.412	-0.257	-0.257	0.000	0.000	0.000	0.000
80	A	317	ARG	1	0.808	0.863	35.296	8.674	8.674	0.000	0.000	0.000	0.000
81	A	318	GLY	0	-0.007	0.016	40.292	0.008	0.008	0.000	0.000	0.000	0.000
82	A	319	PRO	0	-0.038	-0.006	37.576	-0.154	-0.154	0.000	0.000	0.000	0.000
83	A	320	GLU	-1	-0.771	-0.846	31.134	-9.897	-9.897	0.000	0.000	0.000	0.000
84	A	321	THR	0	-0.055	-0.036	33.842	-0.180	-0.180	0.000	0.000	0.000	0.000
85	A	322	ARG	1	0.884	0.941	36.201	7.423	7.423	0.000	0.000	0.000	0.000
86	A	323	LEU	0	0.005	0.007	34.562	0.024	0.024	0.000	0.000	0.000	0.000
87	A	324	PRO	0	0.051	0.014	39.318	0.024	0.024	0.000	0.000	0.000	0.000
88	A	325	GLY	0	-0.025	-0.008	42.786	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	326	GLN	0	-0.029	0.001	37.438	-0.164	-0.164	0.000	0.000	0.000	0.000
90	A	327	THR	0	0.035	0.016	38.289	0.033	0.033	0.000	0.000	0.000	0.000
91	A	328	ARG	1	0.987	0.987	34.301	8.489	8.489	0.000	0.000	0.000	0.000
92	A	329	ASP	-1	-0.818	-0.919	34.765	-8.756	-8.756	0.000	0.000	0.000	0.000
93	A	330	ALA	0	-0.068	-0.031	33.696	-0.290	-0.290	0.000	0.000	0.000	0.000
94	A	331	TRP	0	-0.008	-0.017	33.767	-0.259	-0.259	0.000	0.000	0.000	0.000
95	A	332	LEU	0	0.005	0.012	30.149	-0.215	-0.215	0.000	0.000	0.000	0.000
96	A	333	LYS	1	0.948	0.977	29.639	9.425	9.425	0.000	0.000	0.000	0.000
97	A	334	HIS	0	-0.047	-0.031	28.892	-0.376	-0.376	0.000	0.000	0.000	0.000
98	A	335	LEU	0	-0.006	-0.010	28.591	-0.378	-0.378	0.000	0.000	0.000	0.000
99	A	336	GLY	0	-0.002	0.002	25.874	-0.315	-0.315	0.000	0.000	0.000	0.000
100	A	337	GLN	0	-0.029	-0.016	22.244	-0.639	-0.639	0.000	0.000	0.000	0.000
101	A	338	GLN	0	-0.009	0.026	24.338	-0.312	-0.312	0.000	0.000	0.000	0.000
102	A	339	ARG	1	0.900	0.942	18.210	14.679	14.679	0.000	0.000	0.000	0.000
103	A	340	SER	0	0.045	0.015	22.862	0.547	0.547	0.000	0.000	0.000	0.000
104	A	341	ILE	0	-0.041	-0.011	22.876	-0.573	-0.573	0.000	0.000	0.000	0.000
105	A	342	GLY	0	0.077	0.045	23.629	0.495	0.495	0.000	0.000	0.000	0.000
106	A	343	GLY	0	-0.052	-0.032	24.337	0.326	0.326	0.000	0.000	0.000	0.000
107	A	344	LEU	0	0.004	0.017	25.761	0.273	0.273	0.000	0.000	0.000	0.000
108	A	345	GLU	-1	-0.817	-0.916	27.130	-10.771	-10.771	0.000	0.000	0.000	0.000
109	A	346	PRO	0	-0.055	-0.015	26.882	0.336	0.336	0.000	0.000	0.000	0.000
110	A	347	ALA	0	0.027	0.004	29.842	-0.109	-0.109	0.000	0.000	0.000	0.000
111	A	348	ILE	0	-0.033	-0.004	32.855	0.092	0.092	0.000	0.000	0.000	0.000
112	A	349	VAL	0	-0.009	0.000	35.692	0.050	0.050	0.000	0.000	0.000	0.000
113	A	350	THR	0	-0.055	-0.055	38.364	0.088	0.088	0.000	0.000	0.000	0.000
114	A	351	GLN	0	-0.033	-0.018	40.905	0.338	0.338	0.000	0.000	0.000	0.000
115	A	352	VAL	0	-0.007	-0.005	43.805	-0.109	-0.109	0.000	0.000	0.000	0.000
116	A	353	GLU	-1	-0.777	-0.844	46.359	-5.999	-5.999	0.000	0.000	0.000	0.000
117	A	354	LYS	1	0.892	0.926	49.076	5.685	5.685	0.000	0.000	0.000	0.000
118	A	355	SER	0	-0.063	-0.055	49.175	-0.052	-0.052	0.000	0.000	0.000	0.000
119	A	356	GLY	0	-0.008	-0.029	45.409	-0.078	-0.078	0.000	0.000	0.000	0.000
120	A	357	ILE	0	-0.021	-0.001	39.900	0.115	0.115	0.000	0.000	0.000	0.000
121	A	358	MET	0	-0.016	0.018	40.317	-0.043	-0.043	0.000	0.000	0.000	0.000
122	A	359	VAL	0	0.002	-0.006	35.841	0.004	0.004	0.000	0.000	0.000	0.000
123	A	360	MET	0	-0.018	0.018	33.425	0.027	0.027	0.000	0.000	0.000	0.000
124	A	361	THR	0	0.043	-0.003	29.788	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	362	ARG	1	0.888	0.930	22.476	12.404	12.404	0.000	0.000	0.000	0.000
126	A	363	ASP	-1	-0.814	-0.886	27.784	-10.319	-10.319	0.000	0.000	0.000	0.000
127	A	364	GLY	0	-0.013	-0.013	28.667	0.131	0.131	0.000	0.000	0.000	0.000
128	A	365	LYS	1	0.845	0.921	32.008	8.867	8.867	0.000	0.000	0.000	0.000
129	A	366	GLU	-1	-0.802	-0.892	33.874	-7.710	-7.710	0.000	0.000	0.000	0.000
130	A	367	GLU	-1	-0.873	-0.931	33.633	-8.946	-8.946	0.000	0.000	0.000	0.000
131	A	368	ALA	0	0.046	0.017	37.951	0.076	0.076	0.000	0.000	0.000	0.000
132	A	369	VAL	0	-0.016	0.001	37.805	-0.122	-0.122	0.000	0.000	0.000	0.000
133	A	370	THR	0	0.004	-0.016	40.573	0.147	0.147	0.000	0.000	0.000	0.000
134	A	371	TRP	0	0.110	0.035	43.392	-0.100	-0.100	0.000	0.000	0.000	0.000
135	A	372	ASP	-1	-0.889	-0.946	43.969	-7.102	-7.102	0.000	0.000	0.000	0.000
136	A	373	SER	0	-0.037	0.001	40.137	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	374	MET	0	0.016	0.023	41.503	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	375	LYS	1	0.898	0.971	43.452	6.440	6.440	0.000	0.000	0.000	0.000
139	A	376	TRP	0	-0.035	-0.015	38.759	0.186	0.186	0.000	0.000	0.000	0.000
140	A	377	ALA	0	0.003	0.023	42.451	0.019	0.019	0.000	0.000	0.000	0.000
141	A	378	ARG	1	0.851	0.908	44.016	6.448	6.448	0.000	0.000	0.000	0.000
142	A	379	PRO	0	0.024	0.012	45.398	-0.145	-0.145	0.000	0.000	0.000	0.000
143	A	380	PHE	0	0.024	0.020	42.041	0.121	0.121	0.000	0.000	0.000	0.000
144	A	381	LEU	0	-0.054	-0.025	45.071	0.055	0.055	0.000	0.000	0.000	0.000
145	A	382	SER	0	0.032	0.016	45.346	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	383	ASN	0	0.065	0.041	40.930	0.018	0.018	0.000	0.000	0.000	0.000
147	A	384	ASN	0	-0.022	0.000	44.485	0.001	0.001	0.000	0.000	0.000	0.000
148	A	385	SER	0	-0.036	-0.020	47.801	0.184	0.184	0.000	0.000	0.000	0.000
149	A	386	MET	0	0.018	0.023	46.595	-0.152	-0.152	0.000	0.000	0.000	0.000
150	A	387	GLY	0	0.026	0.027	49.108	0.156	0.156	0.000	0.000	0.000	0.000
151	A	388	PRO	0	-0.008	-0.008	51.072	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	389	MET	0	0.002	-0.002	48.492	-0.136	-0.136	0.000	0.000	0.000	0.000
153	A	390	PRO	0	0.025	0.029	47.233	0.136	0.136	0.000	0.000	0.000	0.000
154	A	391	ARG	1	0.805	0.873	50.493	5.759	5.759	0.000	0.000	0.000	0.000
155	A	392	GLN	0	-0.049	-0.032	50.924	0.103	0.103	0.000	0.000	0.000	0.000
156	A	393	PRO	0	0.060	0.028	45.847	-0.050	-0.050	0.000	0.000	0.000	0.000
157	A	394	ALA	0	0.024	0.015	46.527	-0.107	-0.107	0.000	0.000	0.000	0.000
158	A	395	ASP	-1	-0.835	-0.896	48.824	-5.970	-5.970	0.000	0.000	0.000	0.000
159	A	396	VAL	0	-0.067	-0.021	43.021	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	397	ALA	0	-0.008	-0.005	42.001	-0.147	-0.147	0.000	0.000	0.000	0.000
161	A	398	GLN	0	-0.037	-0.023	43.146	0.108	0.108	0.000	0.000	0.000	0.000
162	A	399	ALA	0	0.038	0.011	42.340	-0.166	-0.166	0.000	0.000	0.000	0.000
163	A	400	GLY	0	0.031	0.010	39.524	0.088	0.088	0.000	0.000	0.000	0.000
164	A	401	ASP	-1	-0.795	-0.887	38.627	-7.608	-7.608	0.000	0.000	0.000	0.000
165	A	402	GLN	0	-0.037	-0.032	30.202	-0.064	-0.064	0.000	0.000	0.000	0.000
166	A	403	ILE	0	-0.020	-0.016	35.004	0.110	0.110	0.000	0.000	0.000	0.000
167	A	404	ARG	1	0.740	0.827	26.840	10.240	10.240	0.000	0.000	0.000	0.000
168	A	405	VAL	0	0.003	0.000	31.989	0.330	0.330	0.000	0.000	0.000	0.000
169	A	406	GLN	0	-0.028	-0.025	30.591	-0.520	-0.520	0.000	0.000	0.000	0.000
170	A	407	ARG	1	0.836	0.904	29.748	10.063	10.063	0.000	0.000	0.000	0.000
171	A	408	GLN	0	-0.005	0.009	31.473	-0.249	-0.249	0.000	0.000	0.000	0.000
172	A	409	GLU	-1	-0.904	-0.960	31.963	-9.312	-9.312	0.000	0.000	0.000	0.000
173	A	410	ASP	-1	-0.905	-0.928	33.549	-8.186	-8.186	0.000	0.000	0.000	0.000
174	A	411	GLY	0	-0.013	-0.009	33.372	0.141	0.141	0.000	0.000	0.000	0.000
175	A	412	THR	0	-0.085	-0.064	34.459	-0.095	-0.095	0.000	0.000	0.000	0.000
176	A	413	LEU	0	0.036	0.019	32.205	-0.233	-0.233	0.000	0.000	0.000	0.000
177	A	414	ARG	1	0.845	0.909	35.497	7.961	7.961	0.000	0.000	0.000	0.000
178	A	415	PHE	0	0.043	0.003	35.903	-0.240	-0.240	0.000	0.000	0.000	0.000
179	A	416	VAL	0	-0.004	0.012	33.095	0.095	0.095	0.000	0.000	0.000	0.000
180	A	417	GLN	0	0.001	-0.028	34.743	0.129	0.129	0.000	0.000	0.000	0.000
181	A	418	ILE	0	0.028	0.023	28.518	-0.136	-0.136	0.000	0.000	0.000	0.000
182	A	419	PRO	0	-0.034	-0.003	31.030	0.235	0.235	0.000	0.000	0.000	0.000
183	A	420	ALA	0	-0.005	0.009	32.323	-0.229	-0.229	0.000	0.000	0.000	0.000
184	A	421	ALA	0	-0.042	0.000	34.060	-0.060	-0.060	0.000	0.000	0.000	0.000
185	A	422	GLN	0	-0.007	-0.012	28.020	-0.692	-0.692	0.000	0.000	0.000	0.000
186	A	423	SER	0	-0.023	-0.038	29.768	0.301	0.301	0.000	0.000	0.000	0.000
187	A	424	ALA	0	-0.001	0.010	27.740	-0.400	-0.400	0.000	0.000	0.000	0.000
188	A	425	LEU	0	-0.032	-0.003	26.701	0.494	0.494	0.000	0.000	0.000	0.000
189	A	426	ILE	0	0.027	0.007	24.988	-0.537	-0.537	0.000	0.000	0.000	0.000
190	A	427	SER	0	-0.016	-0.008	26.394	0.530	0.530	0.000	0.000	0.000	0.000
191	A	428	LEU	0	0.016	0.008	26.351	-0.547	-0.547	0.000	0.000	0.000	0.000
192	A	429	ASP	-1	-0.789	-0.897	27.684	-10.329	-10.329	0.000	0.000	0.000	0.000
193	A	430	PRO	0	-0.035	-0.026	29.423	-0.120	-0.120	0.000	0.000	0.000	0.000
194	A	431	LYS	1	0.906	0.963	31.169	9.615	9.615	0.000	0.000	0.000	0.000
195	A	432	ASP	-1	-0.724	-0.870	27.294	-11.691	-11.691	0.000	0.000	0.000	0.000
196	A	433	GLY	0	0.006	0.014	28.229	-0.124	-0.124	0.000	0.000	0.000	0.000
197	A	434	ALA	0	0.016	0.021	24.053	-0.323	-0.323	0.000	0.000	0.000	0.000
198	A	435	ILE	0	-0.015	-0.013	21.757	0.503	0.503	0.000	0.000	0.000	0.000
199	A	436	ARG	1	0.837	0.903	22.195	12.226	12.226	0.000	0.000	0.000	0.000
200	A	437	SER	0	-0.016	-0.019	22.549	-0.197	-0.197	0.000	0.000	0.000	0.000
201	A	438	LEU	0	0.002	-0.008	20.727	0.405	0.405	0.000	0.000	0.000	0.000
202	A	439	VAL	0	-0.019	0.002	21.905	-0.543	-0.543	0.000	0.000	0.000	0.000
203	A	440	GLY	0	0.034	0.015	22.976	0.488	0.488	0.000	0.000	0.000	0.000
204	A	441	GLY	0	0.053	0.016	24.173	0.113	0.113	0.000	0.000	0.000	0.000
205	A	442	PHE	0	-0.078	-0.022	25.829	-0.083	-0.083	0.000	0.000	0.000	0.000
206	A	443	SER	0	0.002	-0.028	22.759	0.000	0.000	0.000	0.000	0.000	0.000
207	A	444	PHE	0	0.019	0.028	15.494	0.118	0.118	0.000	0.000	0.000	0.000
208	A	445	GLU	-1	-0.866	-0.934	19.327	-14.269	-14.269	0.000	0.000	0.000	0.000
209	A	446	GLN	0	0.028	0.025	20.852	0.126	0.126	0.000	0.000	0.000	0.000
210	A	447	SER	0	0.021	0.000	21.822	-0.099	-0.099	0.000	0.000	0.000	0.000
211	A	448	ASN	0	0.040	0.013	17.177	0.761	0.761	0.000	0.000	0.000	0.000
212	A	449	TYR	0	-0.019	0.001	19.647	-0.142	-0.142	0.000	0.000	0.000	0.000
213	A	450	ASN	0	0.073	0.026	19.703	0.922	0.922	0.000	0.000	0.000	0.000
214	A	451	ARG	1	0.807	0.855	22.564	11.736	11.736	0.000	0.000	0.000	0.000
215	A	452	ALA	0	0.016	0.008	24.258	0.442	0.442	0.000	0.000	0.000	0.000
216	A	453	ILE	0	-0.024	-0.030	20.537	0.228	0.228	0.000	0.000	0.000	0.000
217	A	454	GLN	0	0.020	0.018	22.139	-0.252	-0.252	0.000	0.000	0.000	0.000
218	A	455	ALA	0	-0.021	0.002	25.981	0.318	0.318	0.000	0.000	0.000	0.000
219	A	456	LYS	1	0.858	0.921	29.264	9.650	9.650	0.000	0.000	0.000	0.000
220	A	457	ARG	1	0.790	0.888	32.170	9.221	9.221	0.000	0.000	0.000	0.000
221	A	458	GLN	0	0.028	0.017	34.947	0.156	0.156	0.000	0.000	0.000	0.000
222	A	459	PRO	0	0.027	0.039	37.396	0.028	0.028	0.000	0.000	0.000	0.000
223	A	460	GLY	0	0.040	0.031	38.789	0.107	0.107	0.000	0.000	0.000	0.000
224	A	461	SER	0	-0.023	-0.055	42.609	0.016	0.016	0.000	0.000	0.000	0.000
225	A	462	SER	0	-0.071	-0.038	39.159	0.016	0.016	0.000	0.000	0.000	0.000
226	A	463	PHE	0	0.068	0.026	39.007	-0.069	-0.069	0.000	0.000	0.000	0.000
227	A	464	LYS	1	0.802	0.895	41.419	6.706	6.706	0.000	0.000	0.000	0.000
228	A	465	PRO	0	0.012	-0.002	42.345	0.138	0.138	0.000	0.000	0.000	0.000
229	A	466	PHE	0	0.044	0.032	37.724	0.107	0.107	0.000	0.000	0.000	0.000
230	A	467	ILE	0	0.010	0.001	43.302	0.096	0.096	0.000	0.000	0.000	0.000
231	A	468	TYR	0	-0.019	-0.030	46.652	0.179	0.179	0.000	0.000	0.000	0.000
232	A	469	SER	0	0.028	-0.001	44.818	0.093	0.093	0.000	0.000	0.000	0.000
233	A	470	ALA	0	0.010	0.002	46.386	0.083	0.083	0.000	0.000	0.000	0.000
234	A	471	ALA	0	-0.004	-0.003	47.880	0.118	0.118	0.000	0.000	0.000	0.000
235	A	472	LEU	0	-0.034	-0.007	49.109	0.118	0.118	0.000	0.000	0.000	0.000
236	A	473	ASP	-1	-0.762	-0.827	47.141	-6.738	-6.738	0.000	0.000	0.000	0.000
237	A	474	ASN	0	-0.091	-0.057	49.599	0.081	0.081	0.000	0.000	0.000	0.000
238	A	475	GLY	0	0.061	0.040	53.212	0.071	0.071	0.000	0.000	0.000	0.000
239	A	476	PHE	0	-0.040	-0.013	54.101	0.112	0.112	0.000	0.000	0.000	0.000
240	A	477	THR	0	0.078	0.023	55.024	-0.063	-0.063	0.000	0.000	0.000	0.000
241	A	478	ALA	0	0.026	-0.003	53.689	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	479	ALA	0	0.047	0.019	55.176	0.008	0.008	0.000	0.000	0.000	0.000
243	A	480	SER	0	-0.017	0.003	57.459	0.065	0.065	0.000	0.000	0.000	0.000
244	A	481	LEU	0	-0.004	0.005	58.671	-0.083	-0.083	0.000	0.000	0.000	0.000
245	A	482	VAL	0	-0.011	-0.009	57.117	0.020	0.020	0.000	0.000	0.000	0.000
246	A	483	ASN	0	0.022	-0.004	59.987	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	484	ASP	-1	-0.785	-0.891	57.036	-5.719	-5.719	0.000	0.000	0.000	0.000
248	A	485	ALA	0	0.031	0.015	59.571	0.068	0.068	0.000	0.000	0.000	0.000
249	A	486	PRO	0	0.005	-0.009	60.355	-0.095	-0.095	0.000	0.000	0.000	0.000
250	A	487	ILE	0	-0.021	-0.007	56.833	0.034	0.034	0.000	0.000	0.000	0.000
251	A	488	VAL	0	0.010	0.012	60.753	-0.031	-0.031	0.000	0.000	0.000	0.000
252	A	489	PHE	0	-0.050	-0.027	58.924	-0.040	-0.040	0.000	0.000	0.000	0.000
253	A	490	VAL	0	-0.012	-0.011	61.174	0.072	0.072	0.000	0.000	0.000	0.000
254	A	491	ASP	-1	-0.929	-0.960	59.879	-5.332	-5.332	0.000	0.000	0.000	0.000
255	A	492	GLU	-1	-0.961	-0.985	61.633	-5.121	-5.121	0.000	0.000	0.000	0.000
256	A	493	TYR	0	-0.072	-0.023	63.175	0.060	0.060	0.000	0.000	0.000	0.000
257	A	494	LEU	-1	-0.930	-0.958	58.809	-5.149	-5.149	0.000	0.000	0.000	0.000
258	A	506	THR	0	-0.046	-0.020	58.148	-0.063	-0.063	0.000	0.000	0.000	0.000
259	A	507	PHE	0	0.031	-0.003	58.144	0.056	0.056	0.000	0.000	0.000	0.000
260	A	508	LEU	0	-0.014	0.001	57.592	-0.093	-0.093	0.000	0.000	0.000	0.000
261	A	509	GLY	0	0.057	0.042	61.906	0.068	0.068	0.000	0.000	0.000	0.000
262	A	510	PRO	0	-0.029	-0.023	61.196	-0.104	-0.104	0.000	0.000	0.000	0.000
263	A	511	ILE	0	0.009	0.023	56.829	0.024	0.024	0.000	0.000	0.000	0.000
264	A	512	PRO	0	0.042	0.030	58.211	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	513	LEU	0	0.026	0.013	52.602	-0.089	-0.089	0.000	0.000	0.000	0.000
266	A	514	ARG	1	0.818	0.850	51.779	5.932	5.932	0.000	0.000	0.000	0.000
267	A	515	GLU	-1	-0.864	-0.924	52.754	-5.599	-5.599	0.000	0.000	0.000	0.000
268	A	516	ALA	0	-0.014	-0.010	53.876	-0.066	-0.066	0.000	0.000	0.000	0.000
269	A	517	LEU	0	0.045	0.044	46.571	-0.096	-0.096	0.000	0.000	0.000	0.000
270	A	518	TYR	0	0.050	0.015	49.054	-0.114	-0.114	0.000	0.000	0.000	0.000
271	A	519	LYS	1	0.794	0.870	49.874	5.528	5.528	0.000	0.000	0.000	0.000
272	A	520	SER	0	-0.047	-0.012	47.989	-0.024	-0.024	0.000	0.000	0.000	0.000
273	A	521	ARG	1	0.830	0.916	49.990	5.776	5.776	0.000	0.000	0.000	0.000
274	A	522	ASN	0	0.080	0.049	49.843	-0.110	-0.110	0.000	0.000	0.000	0.000
275	A	523	MET	0	0.033	0.031	52.552	-0.082	-0.082	0.000	0.000	0.000	0.000
276	A	524	VAL	0	0.036	0.033	54.275	0.058	0.058	0.000	0.000	0.000	0.000
277	A	525	SER	0	-0.001	-0.025	49.966	-0.068	-0.068	0.000	0.000	0.000	0.000
278	A	526	ILE	0	0.010	0.007	51.788	-0.068	-0.068	0.000	0.000	0.000	0.000
279	A	527	ARG	1	0.831	0.909	53.270	5.383	5.383	0.000	0.000	0.000	0.000
280	A	528	VAL	0	-0.005	0.010	51.552	0.034	0.034	0.000	0.000	0.000	0.000
281	A	529	LEU	0	-0.022	-0.008	48.588	-0.023	-0.023	0.000	0.000	0.000	0.000
282	A	530	GLN	0	-0.062	-0.031	51.898	0.004	0.004	0.000	0.000	0.000	0.000
283	A	531	GLY	0	0.036	0.026	55.233	0.050	0.050	0.000	0.000	0.000	0.000
284	A	532	LEU	0	-0.053	-0.017	49.753	0.005	0.005	0.000	0.000	0.000	0.000
285	A	533	GLY	0	0.056	0.032	53.152	0.013	0.013	0.000	0.000	0.000	0.000
286	A	534	ILE	0	-0.014	-0.021	48.111	-0.115	-0.115	0.000	0.000	0.000	0.000
287	A	535	GLU	-1	-0.770	-0.857	46.831	-7.018	-7.018	0.000	0.000	0.000	0.000
288	A	536	ARG	1	0.911	0.963	47.513	5.985	5.985	0.000	0.000	0.000	0.000
289	A	537	ALA	0	0.029	0.021	46.818	-0.106	-0.106	0.000	0.000	0.000	0.000
290	A	538	ILE	0	0.004	0.007	42.426	-0.156	-0.156	0.000	0.000	0.000	0.000
291	A	539	SER	0	0.012	0.014	42.651	-0.266	-0.266	0.000	0.000	0.000	0.000
292	A	540	TYR	0	-0.067	-0.032	43.479	-0.139	-0.139	0.000	0.000	0.000	0.000
293	A	541	ILE	0	-0.012	-0.022	40.193	-0.165	-0.165	0.000	0.000	0.000	0.000
294	A	542	THR	0	-0.022	-0.032	38.369	-0.176	-0.176	0.000	0.000	0.000	0.000
295	A	543	LYS	1	0.948	0.991	37.154	7.156	7.156	0.000	0.000	0.000	0.000
296	A	544	PHE	0	-0.017	-0.018	36.886	-0.171	-0.171	0.000	0.000	0.000	0.000
297	A	545	GLY	0	-0.030	-0.012	33.206	-0.252	-0.252	0.000	0.000	0.000	0.000
298	A	546	PHE	0	-0.032	0.000	32.863	-0.186	-0.186	0.000	0.000	0.000	0.000
299	A	547	GLN	0	0.079	0.045	31.814	0.150	0.150	0.000	0.000	0.000	0.000
300	A	548	ARG	1	0.850	0.876	35.411	7.715	7.715	0.000	0.000	0.000	0.000
301	A	549	ASP	-1	-0.924	-0.960	35.027	-8.786	-8.786	0.000	0.000	0.000	0.000
302	A	550	GLU	-1	-0.801	-0.888	33.105	-9.410	-9.410	0.000	0.000	0.000	0.000
303	A	551	LEU	0	-0.028	-0.019	37.902	0.158	0.158	0.000	0.000	0.000	0.000
304	A	552	PRO	0	-0.002	-0.001	41.165	0.131	0.131	0.000	0.000	0.000	0.000
305	A	553	ARG	1	0.921	0.938	44.205	6.811	6.811	0.000	0.000	0.000	0.000
306	A	554	ASN	0	0.008	-0.014	47.144	0.260	0.260	0.000	0.000	0.000	0.000
307	A	555	PHE	0	0.091	0.034	48.635	-0.117	-0.117	0.000	0.000	0.000	0.000
308	A	556	SER	0	0.020	0.008	45.930	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	557	LEU	0	0.028	0.041	43.117	-0.137	-0.137	0.000	0.000	0.000	0.000
310	A	558	ALA	0	0.021	0.012	45.205	-0.117	-0.117	0.000	0.000	0.000	0.000
311	A	559	LEU	0	-0.069	-0.040	47.073	0.035	0.035	0.000	0.000	0.000	0.000
312	A	560	GLY	0	-0.012	0.009	42.837	-0.065	-0.065	0.000	0.000	0.000	0.000
313	A	561	THR	0	-0.041	-0.048	41.727	-0.139	-0.139	0.000	0.000	0.000	0.000
314	A	562	ALA	0	0.026	0.025	39.039	-0.022	-0.022	0.000	0.000	0.000	0.000
315	A	563	THR	0	-0.053	-0.030	35.641	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	564	VAL	0	0.032	0.023	33.502	-0.083	-0.083	0.000	0.000	0.000	0.000
317	A	565	THR	0	-0.008	-0.024	28.200	-0.076	-0.076	0.000	0.000	0.000	0.000
318	A	566	PRO	0	-0.029	-0.025	28.814	0.171	0.171	0.000	0.000	0.000	0.000
319	A	567	MET	0	0.032	0.029	23.844	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	568	GLU	-1	-0.788	-0.863	28.339	-9.998	-9.998	0.000	0.000	0.000	0.000
321	A	569	ILE	0	-0.019	-0.003	31.061	0.294	0.294	0.000	0.000	0.000	0.000
322	A	570	ALA	0	0.007	0.000	29.838	0.259	0.259	0.000	0.000	0.000	0.000
323	A	571	GLY	0	0.036	0.020	31.030	0.090	0.090	0.000	0.000	0.000	0.000
324	A	572	ALA	0	0.018	0.015	31.678	0.206	0.206	0.000	0.000	0.000	0.000
325	A	573	TRP	0	-0.017	-0.043	35.125	0.346	0.346	0.000	0.000	0.000	0.000
326	A	574	SER	0	-0.027	-0.028	32.598	0.119	0.119	0.000	0.000	0.000	0.000
327	A	575	VAL	0	0.005	0.027	34.952	0.097	0.097	0.000	0.000	0.000	0.000
328	A	576	PHE	0	-0.043	-0.030	37.607	0.232	0.232	0.000	0.000	0.000	0.000
329	A	577	ALA	0	-0.009	-0.004	36.219	0.124	0.124	0.000	0.000	0.000	0.000
330	A	578	ASN	0	-0.015	-0.013	34.538	0.310	0.310	0.000	0.000	0.000	0.000
331	A	579	GLY	0	0.066	0.024	37.830	0.061	0.061	0.000	0.000	0.000	0.000
332	A	580	GLY	0	-0.009	-0.013	40.050	0.217	0.217	0.000	0.000	0.000	0.000
333	A	581	TYR	0	0.001	-0.013	36.574	0.173	0.173	0.000	0.000	0.000	0.000
334	A	582	LYS	1	0.873	0.941	31.499	9.788	9.788	0.000	0.000	0.000	0.000
335	A	583	VAL	0	0.020	0.030	30.433	-0.132	-0.132	0.000	0.000	0.000	0.000
336	A	584	ASN	0	-0.014	-0.023	27.454	0.415	0.415	0.000	0.000	0.000	0.000
337	A	585	PRO	0	-0.012	-0.008	25.792	-0.282	-0.282	0.000	0.000	0.000	0.000
338	A	586	TYR	0	-0.030	-0.003	21.170	-0.368	-0.368	0.000	0.000	0.000	0.000
339	A	587	VAL	0	0.030	0.007	16.896	0.225	0.225	0.000	0.000	0.000	0.000
340	A	588	ILE	0	-0.014	0.003	13.702	-0.584	-0.584	0.000	0.000	0.000	0.000
341	A	589	GLU	-1	-0.840	-0.919	17.184	-13.785	-13.785	0.000	0.000	0.000	0.000
342	A	590	ARG	1	0.866	0.914	15.777	18.753	18.753	0.000	0.000	0.000	0.000
343	A	591	ILE	0	0.003	0.002	10.967	-1.247	-1.247	0.000	0.000	0.000	0.000
344	A	592	GLU	-1	-0.815	-0.891	11.208	-20.990	-20.990	0.000	0.000	0.000	0.000
345	A	593	SER	0	-0.001	-0.035	9.821	-3.398	-3.398	0.000	0.000	0.000	0.000
346	A	594	ARG	1	0.836	0.908	5.783	36.764	36.764	0.000	0.000	0.000	0.000
347	A	595	ASP	-1	-0.878	-0.919	7.675	-22.542	-22.542	0.000	0.000	0.000	0.000
348	A	596	GLY	0	-0.013	-0.008	11.012	0.865	0.865	0.000	0.000	0.000	0.000
349	A	597	GLN	0	-0.023	0.005	12.780	0.670	0.670	0.000	0.000	0.000	0.000
350	A	598	VAL	0	-0.015	-0.010	13.740	-1.461	-1.461	0.000	0.000	0.000	0.000
351	A	599	LEU	0	-0.006	0.001	11.502	0.734	0.734	0.000	0.000	0.000	0.000
352	A	600	TYR	0	-0.047	-0.024	15.320	1.246	1.246	0.000	0.000	0.000	0.000
353	A	601	GLN	0	-0.022	-0.021	17.056	-1.249	-1.249	0.000	0.000	0.000	0.000
354	A	602	ALA	0	-0.004	0.015	19.854	0.587	0.587	0.000	0.000	0.000	0.000
355	A	603	ASN	0	-0.013	-0.016	21.772	0.559	0.559	0.000	0.000	0.000	0.000
356	A	604	PRO	0	0.005	0.028	24.610	0.302	0.302	0.000	0.000	0.000	0.000
357	A	605	PRO	0	-0.022	-0.021	27.005	0.235	0.235	0.000	0.000	0.000	0.000
358	A	606	ARG	1	0.868	0.921	26.326	11.431	11.431	0.000	0.000	0.000	0.000
359	A	607	VAL	0	-0.041	-0.020	32.134	0.243	0.243	0.000	0.000	0.000	0.000
360	A	608	PRO	0	-0.050	-0.034	35.335	-0.138	-0.138	0.000	0.000	0.000	0.000
361	A	609	VAL	-1	-0.919	-0.940	35.620	-8.269	-8.269	0.000	0.000	0.000	0.000
362	A	652	GLU	0	-0.062	-0.042	30.147	0.882	0.882	0.000	0.000	0.000	0.000
363	A	653	PRO	0	0.048	0.021	29.741	-0.363	-0.363	0.000	0.000	0.000	0.000
364	A	654	THR	0	-0.006	-0.008	28.354	0.409	0.409	0.000	0.000	0.000	0.000
365	A	655	PRO	0	0.004	0.019	31.253	-0.038	-0.038	0.000	0.000	0.000	0.000
366	A	656	ALA	0	-0.003	-0.009	33.879	-0.091	-0.091	0.000	0.000	0.000	0.000
367	A	657	GLU	-1	-0.917	-0.952	34.955	-8.289	-8.289	0.000	0.000	0.000	0.000
368	A	658	ARG	1	0.777	0.879	37.463	7.540	7.540	0.000	0.000	0.000	0.000
369	A	659	ILE	0	-0.010	-0.001	37.952	0.134	0.134	0.000	0.000	0.000	0.000
370	A	660	ILE	0	-0.038	0.001	41.321	0.168	0.168	0.000	0.000	0.000	0.000
371	A	661	ASP	-1	-0.764	-0.862	44.098	-6.552	-6.552	0.000	0.000	0.000	0.000
372	A	662	ALA	0	0.053	0.018	45.007	-0.068	-0.068	0.000	0.000	0.000	0.000
373	A	663	ARG	1	0.844	0.901	46.037	6.124	6.124	0.000	0.000	0.000	0.000
374	A	664	THR	0	-0.042	-0.039	46.323	0.105	0.105	0.000	0.000	0.000	0.000
375	A	665	ALA	0	0.014	0.020	42.739	-0.018	-0.018	0.000	0.000	0.000	0.000
376	A	666	TYR	0	0.058	0.035	44.582	-0.019	-0.019	0.000	0.000	0.000	0.000
377	A	667	ILE	0	0.032	0.002	46.860	0.019	0.019	0.000	0.000	0.000	0.000
378	A	668	MET	0	-0.051	-0.011	44.875	0.112	0.112	0.000	0.000	0.000	0.000
379	A	669	THR	0	0.013	0.007	43.379	-0.098	-0.098	0.000	0.000	0.000	0.000
380	A	670	SER	0	0.033	0.035	45.231	0.063	0.063	0.000	0.000	0.000	0.000
381	A	671	MET	0	-0.043	-0.022	48.725	0.109	0.109	0.000	0.000	0.000	0.000
382	A	672	LEU	0	-0.010	-0.006	42.640	0.024	0.024	0.000	0.000	0.000	0.000
383	A	673	GLN	0	0.005	-0.007	44.884	0.003	0.003	0.000	0.000	0.000	0.000
384	A	674	ASP	-1	-0.872	-0.917	46.369	-6.127	-6.127	0.000	0.000	0.000	0.000
385	A	675	VAL	0	-0.051	-0.019	44.940	0.118	0.118	0.000	0.000	0.000	0.000
386	A	676	ILE	0	-0.025	0.006	42.378	0.028	0.028	0.000	0.000	0.000	0.000
387	A	677	LYS	1	0.949	0.968	46.311	6.578	6.578	0.000	0.000	0.000	0.000
388	A	678	ARG	1	0.937	0.965	49.816	5.857	5.857	0.000	0.000	0.000	0.000
389	A	679	GLY	0	0.001	0.012	49.494	0.083	0.083	0.000	0.000	0.000	0.000
390	A	680	THR	0	-0.033	-0.042	46.048	0.077	0.077	0.000	0.000	0.000	0.000
391	A	681	GLY	0	0.030	0.015	44.183	-0.096	-0.096	0.000	0.000	0.000	0.000
392	A	682	ARG	1	0.891	0.951	44.649	6.077	6.077	0.000	0.000	0.000	0.000
393	A	683	ARG	1	0.937	0.974	43.453	7.007	7.007	0.000	0.000	0.000	0.000
394	A	684	ALA	0	0.063	0.022	41.596	-0.050	-0.050	0.000	0.000	0.000	0.000
395	A	685	LEU	0	-0.009	0.003	42.824	-0.046	-0.046	0.000	0.000	0.000	0.000
396	A	686	ALA	0	-0.055	-0.024	43.095	0.078	0.078	0.000	0.000	0.000	0.000
397	A	687	LEU	0	-0.004	0.000	38.297	0.024	0.024	0.000	0.000	0.000	0.000
398	A	688	LYS	1	0.881	0.955	41.937	6.645	6.645	0.000	0.000	0.000	0.000
399	A	689	ARG	1	0.806	0.867	38.777	8.082	8.082	0.000	0.000	0.000	0.000
400	A	690	THR	0	-0.027	-0.034	43.484	0.088	0.088	0.000	0.000	0.000	0.000
401	A	691	ASP	-1	-0.778	-0.848	40.230	-7.765	-7.765	0.000	0.000	0.000	0.000
402	A	692	LEU	0	-0.018	0.008	38.732	-0.131	-0.131	0.000	0.000	0.000	0.000
403	A	693	ALA	0	0.031	0.017	40.833	0.248	0.248	0.000	0.000	0.000	0.000
404	A	694	GLY	0	0.006	-0.016	40.193	-0.270	-0.270	0.000	0.000	0.000	0.000
405	A	695	LYS	1	0.797	0.894	40.625	7.097	7.097	0.000	0.000	0.000	0.000
406	A	696	THR	0	0.008	0.029	40.631	-0.134	-0.134	0.000	0.000	0.000	0.000
407	A	697	GLY	0	0.016	0.006	40.929	0.158	0.158	0.000	0.000	0.000	0.000
408	A	698	THR	0	-0.062	-0.050	41.505	-0.031	-0.031	0.000	0.000	0.000	0.000
409	A	699	THR	0	-0.013	0.001	40.251	0.210	0.210	0.000	0.000	0.000	0.000
410	A	700	ASN	0	0.044	-0.004	43.275	0.197	0.197	0.000	0.000	0.000	0.000
411	A	701	ASP	-1	-0.904	-0.958	44.537	-6.784	-6.784	0.000	0.000	0.000	0.000
412	A	702	SER	0	-0.034	-0.011	43.609	-0.016	-0.016	0.000	0.000	0.000	0.000
413	A	703	LYS	1	0.891	0.952	40.386	7.222	7.222	0.000	0.000	0.000	0.000
414	A	704	ASP	-1	-0.765	-0.823	36.837	-8.677	-8.677	0.000	0.000	0.000	0.000
415	A	705	GLY	0	-0.028	-0.020	38.035	0.300	0.300	0.000	0.000	0.000	0.000
416	A	706	TRP	0	-0.006	-0.014	33.116	-0.238	-0.238	0.000	0.000	0.000	0.000
417	A	707	PHE	0	-0.034	-0.034	36.690	0.395	0.395	0.000	0.000	0.000	0.000
418	A	708	SER	0	0.027	0.042	35.723	-0.422	-0.422	0.000	0.000	0.000	0.000
419	A	709	GLY	0	0.018	-0.004	35.994	0.329	0.329	0.000	0.000	0.000	0.000
420	A	710	TYR	0	-0.052	-0.032	35.660	-0.304	-0.304	0.000	0.000	0.000	0.000
421	A	711	ASN	0	0.027	0.011	36.018	0.050	0.050	0.000	0.000	0.000	0.000
422	A	712	SER	0	0.017	-0.001	36.660	-0.084	-0.084	0.000	0.000	0.000	0.000
423	A	713	ASP	-1	-0.856	-0.895	33.199	-9.066	-9.066	0.000	0.000	0.000	0.000
424	A	714	TYR	0	0.027	-0.005	28.715	-0.264	-0.264	0.000	0.000	0.000	0.000
425	A	715	VAL	0	0.017	0.015	31.848	0.414	0.414	0.000	0.000	0.000	0.000
426	A	716	THR	0	-0.034	-0.043	30.283	-0.523	-0.523	0.000	0.000	0.000	0.000
427	A	717	SER	0	-0.046	-0.026	31.133	0.394	0.394	0.000	0.000	0.000	0.000
428	A	718	VAL	0	0.026	0.000	30.985	-0.324	-0.324	0.000	0.000	0.000	0.000
429	A	719	TRP	0	-0.028	-0.017	30.440	0.228	0.228	0.000	0.000	0.000	0.000
430	A	720	VAL	0	0.014	0.001	32.658	-0.247	-0.247	0.000	0.000	0.000	0.000
431	A	721	GLY	0	0.058	0.018	34.440	0.308	0.308	0.000	0.000	0.000	0.000
432	A	722	PHE	0	0.045	0.040	34.498	-0.219	-0.219	0.000	0.000	0.000	0.000
433	A	723	ASP	-1	-0.745	-0.848	29.932	-10.381	-10.381	0.000	0.000	0.000	0.000
434	A	724	GLN	0	0.035	0.016	33.020	-0.118	-0.118	0.000	0.000	0.000	0.000
435	A	725	PRO	0	0.012	-0.008	35.996	0.134	0.134	0.000	0.000	0.000	0.000
436	A	726	GLU	-1	-0.893	-0.933	38.576	-7.770	-7.770	0.000	0.000	0.000	0.000
437	A	727	THR	0	-0.046	-0.038	40.681	-0.082	-0.082	0.000	0.000	0.000	0.000
438	A	728	LEU	0	0.010	0.007	37.745	-0.027	-0.027	0.000	0.000	0.000	0.000
439	A	729	GLY	0	0.056	0.027	41.736	0.011	0.011	0.000	0.000	0.000	0.000
440	A	730	ARG	1	0.898	0.925	45.447	6.155	6.155	0.000	0.000	0.000	0.000
441	A	731	ARG	1	0.886	0.942	47.865	6.440	6.440	0.000	0.000	0.000	0.000
442	A	732	GLU	-1	-0.753	-0.798	42.845	-7.427	-7.427	0.000	0.000	0.000	0.000
443	A	733	TYR	0	0.033	0.014	43.626	0.101	0.101	0.000	0.000	0.000	0.000
444	A	734	GLY	0	0.080	0.039	40.305	-0.141	-0.141	0.000	0.000	0.000	0.000
445	A	735	GLY	0	-0.051	-0.027	40.483	-0.126	-0.126	0.000	0.000	0.000	0.000
446	A	736	THR	0	-0.074	-0.068	42.491	0.050	0.050	0.000	0.000	0.000	0.000
447	A	737	VAL	0	0.028	0.025	37.634	-0.035	-0.035	0.000	0.000	0.000	0.000
448	A	738	ALA	0	0.044	0.035	35.928	-0.168	-0.168	0.000	0.000	0.000	0.000
449	A	739	LEU	0	-0.029	-0.010	36.231	-0.124	-0.124	0.000	0.000	0.000	0.000
450	A	740	PRO	0	-0.023	-0.019	37.966	-0.040	-0.040	0.000	0.000	0.000	0.000
451	A	741	ILE	0	0.039	0.043	31.711	-0.053	-0.053	0.000	0.000	0.000	0.000
452	A	742	TRP	0	-0.024	-0.016	33.459	-0.086	-0.086	0.000	0.000	0.000	0.000
453	A	743	ILE	0	-0.034	-0.026	34.797	-0.043	-0.043	0.000	0.000	0.000	0.000
454	A	744	ARG	1	0.915	0.977	32.556	9.103	9.103	0.000	0.000	0.000	0.000
455	A	745	TYR	0	0.029	0.023	27.131	-0.175	-0.175	0.000	0.000	0.000	0.000
456	A	746	MET	0	0.010	0.027	31.900	-0.231	-0.231	0.000	0.000	0.000	0.000
457	A	747	GLY	0	-0.017	-0.018	34.202	0.090	0.090	0.000	0.000	0.000	0.000
458	A	748	PHE	0	-0.008	0.003	27.804	0.097	0.097	0.000	0.000	0.000	0.000
459	A	749	ALA	0	0.003	-0.008	30.309	0.004	0.004	0.000	0.000	0.000	0.000
460	A	750	LEU	0	-0.048	-0.034	31.489	-0.008	-0.008	0.000	0.000	0.000	0.000
461	A	751	LYS	1	0.851	0.928	34.030	9.053	9.053	0.000	0.000	0.000	0.000
462	A	752	ASP	-1	-0.846	-0.909	34.168	-8.620	-8.620	0.000	0.000	0.000	0.000
463	A	753	LYS	1	0.866	0.944	32.221	9.482	9.482	0.000	0.000	0.000	0.000
464	A	754	PRO	0	0.056	0.041	36.896	0.201	0.201	0.000	0.000	0.000	0.000
465	A	755	MET	0	-0.033	-0.001	39.659	-0.102	-0.102	0.000	0.000	0.000	0.000
466	A	756	HIS	0	-0.019	-0.022	36.660	0.193	0.193	0.000	0.000	0.000	0.000
467	A	757	THR	0	0.018	-0.006	39.974	-0.155	-0.155	0.000	0.000	0.000	0.000
468	A	758	MET	0	0.001	0.033	42.318	0.001	0.001	0.000	0.000	0.000	0.000
469	A	759	ALA	0	0.009	0.002	43.311	0.163	0.163	0.000	0.000	0.000	0.000
470	A	760	GLU	-1	-0.924	-0.972	46.291	-6.121	-6.121	0.000	0.000	0.000	0.000
471	A	761	PRO	0	-0.041	-0.002	47.576	0.018	0.018	0.000	0.000	0.000	0.000
472	A	762	PRO	0	0.024	-0.006	49.421	0.128	0.128	0.000	0.000	0.000	0.000
473	A	763	GLY	0	0.013	0.012	52.388	-0.052	-0.052	0.000	0.000	0.000	0.000
474	A	764	ILE	0	0.017	0.011	50.812	-0.017	-0.017	0.000	0.000	0.000	0.000
475	A	765	VAL	0	0.020	0.020	55.254	0.078	0.078	0.000	0.000	0.000	0.000
476	A	766	SER	0	0.001	-0.002	57.609	-0.023	-0.023	0.000	0.000	0.000	0.000
477	A	767	LEU	0	0.006	0.001	59.324	0.099	0.099	0.000	0.000	0.000	0.000
478	A	768	ARG	1	0.930	0.966	62.400	4.757	4.757	0.000	0.000	0.000	0.000
479	A	769	ILE	0	0.009	0.016	61.792	0.053	0.053	0.000	0.000	0.000	0.000
480	A	770	ASP	-1	-0.765	-0.882	64.955	-4.661	-4.661	0.000	0.000	0.000	0.000
481	A	771	PRO	0	-0.046	-0.025	64.440	-0.046	-0.046	0.000	0.000	0.000	0.000
482	A	772	VAL	0	-0.012	-0.006	65.542	-0.033	-0.033	0.000	0.000	0.000	0.000
483	A	773	THR	0	-0.079	-0.058	67.827	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	774	GLY	0	0.013	0.010	63.784	-0.012	-0.012	0.000	0.000	0.000	0.000
485	A	775	ARG	1	0.926	0.969	63.660	4.639	4.639	0.000	0.000	0.000	0.000
486	A	776	SER	0	0.047	0.010	66.178	-0.023	-0.023	0.000	0.000	0.000	0.000
487	A	777	ALA	0	-0.036	-0.011	67.461	0.070	0.070	0.000	0.000	0.000	0.000
488	A	778	ALA	0	0.035	0.033	69.687	0.003	0.003	0.000	0.000	0.000	0.000
489	A	779	PRO	0	0.015	-0.007	72.679	-0.035	-0.035	0.000	0.000	0.000	0.000
490	A	780	GLY	0	0.003	0.007	74.046	0.046	0.046	0.000	0.000	0.000	0.000
491	A	781	THR	0	-0.036	-0.021	70.949	0.033	0.033	0.000	0.000	0.000	0.000
492	A	782	PRO	0	0.005	-0.009	71.383	-0.063	-0.063	0.000	0.000	0.000	0.000
493	A	783	GLY	0	-0.006	-0.006	67.924	-0.031	-0.031	0.000	0.000	0.000	0.000
494	A	784	ALA	0	-0.030	-0.004	66.254	-0.082	-0.082	0.000	0.000	0.000	0.000
495	A	785	TYR	0	-0.046	-0.012	58.825	0.026	0.026	0.000	0.000	0.000	0.000
496	A	786	PHE	0	-0.003	-0.011	60.248	0.066	0.066	0.000	0.000	0.000	0.000
497	A	787	GLU	-1	-0.799	-0.863	55.745	-5.912	-5.912	0.000	0.000	0.000	0.000
498	A	788	MET	0	-0.019	-0.007	51.881	0.005	0.005	0.000	0.000	0.000	0.000
499	A	789	PHE	0	0.006	-0.009	55.699	-0.053	-0.053	0.000	0.000	0.000	0.000
500	A	790	LYS	1	0.828	0.906	50.206	6.314	6.314	0.000	0.000	0.000	0.000
501	A	791	ASN	0	-0.050	-0.045	55.549	0.053	0.053	0.000	0.000	0.000	0.000
502	A	792	GLU	-2	-1.850	-1.901	58.034	-10.894	-10.894	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:PRO)