FMO DATABASE

FMODB ID: QLZMY

Calculation Name: 3RDE-D-Xray547

Preferred Name: Arachidonate 12-lipoxygenase

Target Type: SINGLE PROTEIN

Ligand Name: 3-{4-[(tridec-2-yn-1-yloxy)methyl]phenyl}propanoic acid | fe (ii) ion | potassium ion

Ligand 3-letter code: OYP | FE2 | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3RDE

Chain ID: D

ChEMBL ID: CHEMBL2381

UniProt ID: P16469

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	552
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-12281201.308593
FMO2-HF: Nuclear repulsion	12061723.632492
FMO2-HF: Total energy	-219477.676101
FMO2-MP2: Total energy	-220115.99354

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:112:GLY)

Summations of interaction energy for fragment #1(A:112:GLY)

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.
-92.858	-89.776	5.776	-4.166	-4.693	-0.041

Interaction energy analysis for fragmet #1(A:112:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.925

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	114	ALA	0	0.010	0.011	3.836	1.160	2.126	-0.010	-0.353	-0.603	0.000
277	A	388	LYS	1	0.812	0.913	3.320	55.604	55.838	0.014	-0.075	-0.174	0.000
503	A	614	TYR	0	-0.014	-0.024	4.063	-11.945	-11.643	-0.001	-0.098	-0.203	0.000
504	A	615	PHE	0	-0.008	-0.014	3.085	-14.304	-12.676	0.108	-0.943	-0.794	-0.008
505	A	616	SER	0	0.024	0.005	1.958	-17.993	-18.285	5.665	-2.596	-2.776	-0.032
506	A	617	GLY	0	-0.033	-0.003	3.807	6.724	6.968	0.000	-0.101	-0.143	-0.001
4	A	115	ARG	1	0.919	0.963	6.149	39.236	39.236	0.000	0.000	0.000	0.000
5	A	116	THR	0	0.019	0.001	9.269	0.751	0.751	0.000	0.000	0.000	0.000
6	A	117	VAL	0	0.007	-0.010	12.652	-0.644	-0.644	0.000	0.000	0.000	0.000
7	A	118	VAL	0	0.010	0.015	15.298	0.499	0.499	0.000	0.000	0.000	0.000
8	A	119	ASP	-1	-0.854	-0.897	11.942	-23.503	-23.503	0.000	0.000	0.000	0.000
9	A	120	ASP	-1	-0.792	-0.907	11.954	-25.181	-25.181	0.000	0.000	0.000	0.000
10	A	121	PRO	0	-0.041	-0.009	14.520	0.723	0.723	0.000	0.000	0.000	0.000
11	A	122	GLN	0	-0.013	-0.021	15.449	0.568	0.568	0.000	0.000	0.000	0.000
12	A	123	GLY	0	-0.012	-0.006	17.205	0.455	0.455	0.000	0.000	0.000	0.000
13	A	124	LEU	0	-0.056	-0.017	12.138	-0.395	-0.395	0.000	0.000	0.000	0.000
14	A	125	PHE	0	0.002	-0.010	8.572	-1.998	-1.998	0.000	0.000	0.000	0.000
15	A	126	LYS	1	0.866	0.930	12.268	15.114	15.114	0.000	0.000	0.000	0.000
16	A	127	LYS	1	0.865	0.907	15.579	15.692	15.692	0.000	0.000	0.000	0.000
17	A	128	HIS	0	0.017	0.017	9.653	0.902	0.902	0.000	0.000	0.000	0.000
18	A	129	ARG	1	0.756	0.842	10.805	23.690	23.690	0.000	0.000	0.000	0.000
19	A	130	GLU	-1	-0.825	-0.887	13.517	-14.811	-14.811	0.000	0.000	0.000	0.000
20	A	131	GLU	-1	-0.842	-0.902	16.519	-15.401	-15.401	0.000	0.000	0.000	0.000
21	A	132	GLU	-1	-0.766	-0.853	10.856	-25.676	-25.676	0.000	0.000	0.000	0.000
22	A	133	LEU	0	-0.009	-0.014	15.044	0.698	0.698	0.000	0.000	0.000	0.000
23	A	134	ALA	0	-0.025	-0.007	17.240	0.828	0.828	0.000	0.000	0.000	0.000
24	A	135	GLU	-1	-0.819	-0.895	18.044	-13.021	-13.021	0.000	0.000	0.000	0.000
25	A	136	ARG	1	0.796	0.895	11.464	22.298	22.298	0.000	0.000	0.000	0.000
26	A	137	ARG	1	0.804	0.880	18.396	14.125	14.125	0.000	0.000	0.000	0.000
27	A	138	LYS	1	0.793	0.886	21.704	13.600	13.600	0.000	0.000	0.000	0.000
28	A	139	LEU	0	-0.024	-0.007	18.443	0.495	0.495	0.000	0.000	0.000	0.000
29	A	140	TYR	0	-0.037	-0.054	17.547	0.396	0.396	0.000	0.000	0.000	0.000
30	A	141	ARG	1	0.904	0.961	22.165	11.390	11.390	0.000	0.000	0.000	0.000
31	A	142	TRP	0	0.044	-0.001	24.504	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	143	GLY	0	-0.017	-0.012	27.824	0.243	0.243	0.000	0.000	0.000	0.000
33	A	144	ASN	0	-0.017	-0.017	30.918	-0.193	-0.193	0.000	0.000	0.000	0.000
34	A	145	TRP	0	0.001	0.003	33.846	0.176	0.176	0.000	0.000	0.000	0.000
35	A	146	LYS	1	0.880	0.918	35.492	8.006	8.006	0.000	0.000	0.000	0.000
36	A	147	ASP	-1	-0.851	-0.910	37.504	-7.980	-7.980	0.000	0.000	0.000	0.000
37	A	148	GLY	0	0.019	0.008	38.045	0.195	0.195	0.000	0.000	0.000	0.000
38	A	149	LEU	0	-0.028	-0.001	34.510	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	150	ILE	0	-0.002	0.005	29.605	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	151	LEU	0	-0.039	-0.003	29.176	0.003	0.003	0.000	0.000	0.000	0.000
41	A	152	ASN	0	-0.030	-0.028	27.933	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	153	ILE	0	0.009	-0.008	23.365	-0.066	-0.066	0.000	0.000	0.000	0.000
43	A	154	ALA	0	-0.059	-0.023	26.587	0.469	0.469	0.000	0.000	0.000	0.000
44	A	155	SER	0	-0.020	-0.021	27.496	-0.363	-0.363	0.000	0.000	0.000	0.000
45	A	156	THR	0	-0.076	-0.056	29.475	0.251	0.251	0.000	0.000	0.000	0.000
46	A	157	GLY	0	0.057	0.029	32.502	0.174	0.174	0.000	0.000	0.000	0.000
47	A	158	ILE	0	-0.012	-0.028	28.629	-0.274	-0.274	0.000	0.000	0.000	0.000
48	A	159	HIS	0	-0.054	-0.025	27.954	-0.437	-0.437	0.000	0.000	0.000	0.000
49	A	160	ASP	-1	-0.799	-0.863	28.659	-10.099	-10.099	0.000	0.000	0.000	0.000
50	A	161	LEU	0	-0.063	-0.009	24.147	-0.267	-0.267	0.000	0.000	0.000	0.000
51	A	162	PRO	0	0.027	0.009	20.248	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	163	VAL	0	0.011	0.001	18.904	0.025	0.025	0.000	0.000	0.000	0.000
53	A	164	ASP	-1	-0.863	-0.925	15.549	-18.871	-18.871	0.000	0.000	0.000	0.000
54	A	165	GLU	-1	-0.863	-0.917	18.005	-16.460	-16.460	0.000	0.000	0.000	0.000
55	A	166	ARG	1	0.791	0.900	20.137	12.387	12.387	0.000	0.000	0.000	0.000
56	A	167	PHE	0	-0.031	-0.035	21.419	-0.488	-0.488	0.000	0.000	0.000	0.000
57	A	168	LEU	0	0.016	0.018	18.189	0.161	0.161	0.000	0.000	0.000	0.000
58	A	169	GLU	-1	-0.877	-0.948	22.843	-10.836	-10.836	0.000	0.000	0.000	0.000
59	A	170	ASP	-1	-0.816	-0.900	23.000	-13.116	-13.116	0.000	0.000	0.000	0.000
60	A	171	LYS	1	0.868	0.930	23.867	12.498	12.498	0.000	0.000	0.000	0.000
61	A	172	ARG	1	0.829	0.917	25.893	11.504	11.504	0.000	0.000	0.000	0.000
62	A	173	ILE	0	0.024	0.011	28.297	0.427	0.427	0.000	0.000	0.000	0.000
63	A	174	ASP	-1	-0.769	-0.847	28.921	-9.948	-9.948	0.000	0.000	0.000	0.000
64	A	175	PHE	0	0.030	0.031	29.795	0.435	0.435	0.000	0.000	0.000	0.000
65	A	176	GLU	-1	-0.901	-0.970	31.676	-9.487	-9.487	0.000	0.000	0.000	0.000
66	A	177	ALA	0	-0.009	-0.006	34.168	0.338	0.338	0.000	0.000	0.000	0.000
67	A	178	SER	0	-0.056	-0.036	33.787	0.350	0.350	0.000	0.000	0.000	0.000
68	A	179	LEU	0	0.027	0.014	35.919	0.266	0.266	0.000	0.000	0.000	0.000
69	A	180	ALA	0	-0.008	-0.003	37.678	0.268	0.268	0.000	0.000	0.000	0.000
70	A	181	LYS	1	0.873	0.918	39.588	7.679	7.679	0.000	0.000	0.000	0.000
71	A	182	GLY	0	0.013	0.006	40.075	0.200	0.200	0.000	0.000	0.000	0.000
72	A	183	LEU	0	-0.002	-0.015	41.490	0.205	0.205	0.000	0.000	0.000	0.000
73	A	184	ALA	0	0.000	0.010	43.872	0.206	0.206	0.000	0.000	0.000	0.000
74	A	185	ASP	-1	-0.832	-0.912	43.924	-7.039	-7.039	0.000	0.000	0.000	0.000
75	A	186	LEU	0	-0.033	-0.006	45.541	0.169	0.169	0.000	0.000	0.000	0.000
76	A	187	ALA	0	0.033	0.021	47.472	0.165	0.165	0.000	0.000	0.000	0.000
77	A	188	VAL	0	-0.006	0.006	49.656	0.181	0.181	0.000	0.000	0.000	0.000
78	A	189	LYS	1	0.887	0.948	46.228	6.943	6.943	0.000	0.000	0.000	0.000
79	A	190	ASP	-1	-0.786	-0.880	50.985	-6.140	-6.140	0.000	0.000	0.000	0.000
80	A	191	SER	0	-0.035	-0.032	53.438	0.156	0.156	0.000	0.000	0.000	0.000
81	A	192	LEU	0	-0.006	0.002	54.351	0.124	0.124	0.000	0.000	0.000	0.000
82	A	193	ASN	0	-0.015	-0.022	53.880	0.188	0.188	0.000	0.000	0.000	0.000
83	A	194	VAL	0	-0.009	0.001	57.214	0.082	0.082	0.000	0.000	0.000	0.000
84	A	195	LEU	0	-0.040	-0.004	59.417	0.109	0.109	0.000	0.000	0.000	0.000
85	A	196	MET	0	-0.052	-0.019	57.853	0.088	0.088	0.000	0.000	0.000	0.000
86	A	197	SER	0	0.017	0.019	61.651	0.013	0.013	0.000	0.000	0.000	0.000
87	A	198	TRP	0	-0.019	-0.017	53.338	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	199	ASN	0	0.033	0.008	60.119	-0.073	-0.073	0.000	0.000	0.000	0.000
89	A	200	SER	0	0.050	0.030	60.498	0.039	0.039	0.000	0.000	0.000	0.000
90	A	201	LEU	0	0.083	0.024	56.821	-0.086	-0.086	0.000	0.000	0.000	0.000
91	A	202	ASP	-1	-0.899	-0.947	56.016	-5.576	-5.576	0.000	0.000	0.000	0.000
92	A	203	SER	0	-0.067	-0.039	56.853	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	204	PHE	0	0.043	0.012	51.239	-0.073	-0.073	0.000	0.000	0.000	0.000
94	A	205	ASN	0	0.043	0.008	52.036	-0.247	-0.247	0.000	0.000	0.000	0.000
95	A	206	ARG	1	0.807	0.904	52.814	5.444	5.444	0.000	0.000	0.000	0.000
96	A	207	ILE	0	-0.007	0.001	49.233	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	208	PHE	0	-0.005	-0.004	45.800	-0.158	-0.158	0.000	0.000	0.000	0.000
98	A	209	TRP	0	-0.021	-0.011	46.952	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	210	SER	0	0.037	0.016	46.737	-0.120	-0.120	0.000	0.000	0.000	0.000
100	A	211	GLY	0	0.013	0.004	43.153	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	212	GLN	0	-0.034	-0.014	41.645	-0.299	-0.299	0.000	0.000	0.000	0.000
102	A	213	SER	0	0.007	-0.027	39.509	0.050	0.050	0.000	0.000	0.000	0.000
103	A	214	LYS	1	0.890	0.901	41.188	7.199	7.199	0.000	0.000	0.000	0.000
104	A	215	LEU	0	-0.024	0.014	40.112	0.191	0.191	0.000	0.000	0.000	0.000
105	A	216	ALA	0	0.076	0.037	42.449	0.155	0.155	0.000	0.000	0.000	0.000
106	A	217	GLU	-1	-0.928	-0.948	44.120	-6.678	-6.678	0.000	0.000	0.000	0.000
107	A	218	ARG	1	0.967	0.992	45.973	6.697	6.697	0.000	0.000	0.000	0.000
108	A	219	VAL	0	0.013	0.031	44.474	0.179	0.179	0.000	0.000	0.000	0.000
109	A	220	ARG	1	0.868	0.914	47.607	6.354	6.354	0.000	0.000	0.000	0.000
110	A	221	ASP	-1	-0.919	-0.943	50.157	-6.045	-6.045	0.000	0.000	0.000	0.000
111	A	222	SER	0	-0.038	-0.037	50.081	0.085	0.085	0.000	0.000	0.000	0.000
112	A	223	TRP	0	-0.004	-0.016	49.825	0.080	0.080	0.000	0.000	0.000	0.000
113	A	224	LYS	1	0.899	0.958	50.988	5.715	5.715	0.000	0.000	0.000	0.000
114	A	225	GLU	-1	-0.920	-0.963	52.633	-5.912	-5.912	0.000	0.000	0.000	0.000
115	A	226	ASP	-1	-0.782	-0.877	52.361	-5.798	-5.798	0.000	0.000	0.000	0.000
116	A	227	ALA	0	0.022	0.003	51.202	-0.089	-0.089	0.000	0.000	0.000	0.000
117	A	228	LEU	0	-0.001	0.008	46.424	-0.157	-0.157	0.000	0.000	0.000	0.000
118	A	229	PHE	0	-0.010	-0.004	47.468	-0.157	-0.157	0.000	0.000	0.000	0.000
119	A	230	GLY	0	0.038	0.016	47.718	-0.108	-0.108	0.000	0.000	0.000	0.000
120	A	231	TYR	0	0.019	0.001	41.660	-0.171	-0.171	0.000	0.000	0.000	0.000
121	A	232	GLN	0	-0.024	-0.031	42.862	-0.287	-0.287	0.000	0.000	0.000	0.000
122	A	233	PHE	0	-0.016	-0.001	42.001	-0.150	-0.150	0.000	0.000	0.000	0.000
123	A	234	LEU	0	-0.018	0.001	41.441	-0.104	-0.104	0.000	0.000	0.000	0.000
124	A	235	ASN	0	-0.036	-0.032	38.788	-0.413	-0.413	0.000	0.000	0.000	0.000
125	A	236	GLY	0	0.042	0.020	39.137	-0.058	-0.058	0.000	0.000	0.000	0.000
126	A	237	THR	0	-0.049	-0.030	36.668	-0.177	-0.177	0.000	0.000	0.000	0.000
127	A	238	ASN	0	0.041	0.022	36.662	-0.443	-0.443	0.000	0.000	0.000	0.000
128	A	239	PRO	0	-0.017	0.018	35.468	0.206	0.206	0.000	0.000	0.000	0.000
129	A	240	MET	0	-0.019	-0.005	33.930	-0.053	-0.053	0.000	0.000	0.000	0.000
130	A	241	LEU	0	-0.054	-0.016	37.915	0.050	0.050	0.000	0.000	0.000	0.000
131	A	242	LEU	0	-0.038	-0.009	41.570	0.145	0.145	0.000	0.000	0.000	0.000
132	A	243	ARG	1	0.948	0.982	41.459	7.113	7.113	0.000	0.000	0.000	0.000
133	A	244	HIS	0	-0.031	-0.023	44.321	0.086	0.086	0.000	0.000	0.000	0.000
134	A	245	SER	0	-0.062	-0.059	46.809	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	246	VAL	0	0.010	0.000	49.240	0.075	0.075	0.000	0.000	0.000	0.000
136	A	247	GLU	-1	-0.961	-0.974	51.556	-5.842	-5.842	0.000	0.000	0.000	0.000
137	A	248	LEU	0	0.001	-0.008	53.660	-0.055	-0.055	0.000	0.000	0.000	0.000
138	A	249	PRO	0	0.068	0.037	51.899	0.065	0.065	0.000	0.000	0.000	0.000
139	A	250	ALA	0	0.045	0.018	54.335	0.099	0.099	0.000	0.000	0.000	0.000
140	A	251	ARG	1	0.742	0.853	51.727	6.113	6.113	0.000	0.000	0.000	0.000
141	A	252	LEU	0	-0.012	-0.004	56.394	0.073	0.073	0.000	0.000	0.000	0.000
142	A	253	LYS	1	0.911	0.964	58.307	5.294	5.294	0.000	0.000	0.000	0.000
143	A	254	PHE	0	0.064	0.013	60.355	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	255	PRO	0	-0.020	-0.009	64.553	0.061	0.061	0.000	0.000	0.000	0.000
145	A	256	PRO	0	0.006	-0.006	67.705	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	257	GLY	0	-0.014	0.006	70.637	0.003	0.003	0.000	0.000	0.000	0.000
147	A	258	MET	0	-0.044	-0.017	64.139	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	259	GLU	-1	-0.796	-0.906	66.391	-4.627	-4.627	0.000	0.000	0.000	0.000
149	A	260	GLU	-1	-0.879	-0.922	66.068	-4.888	-4.888	0.000	0.000	0.000	0.000
150	A	261	LEU	0	-0.003	-0.002	60.323	-0.072	-0.072	0.000	0.000	0.000	0.000
151	A	262	GLN	0	-0.004	-0.012	62.288	-0.037	-0.037	0.000	0.000	0.000	0.000
152	A	263	ALA	0	0.017	0.018	62.924	-0.065	-0.065	0.000	0.000	0.000	0.000
153	A	264	GLN	0	-0.089	-0.063	61.254	-0.114	-0.114	0.000	0.000	0.000	0.000
154	A	265	LEU	0	-0.013	-0.021	57.101	-0.098	-0.098	0.000	0.000	0.000	0.000
155	A	266	GLU	-1	-0.824	-0.900	58.441	-5.375	-5.375	0.000	0.000	0.000	0.000
156	A	267	LYS	1	0.842	0.922	59.796	5.252	5.252	0.000	0.000	0.000	0.000
157	A	268	GLU	-1	-0.870	-0.930	55.416	-5.665	-5.665	0.000	0.000	0.000	0.000
158	A	269	LEU	0	-0.040	-0.004	54.391	-0.117	-0.117	0.000	0.000	0.000	0.000
159	A	270	GLN	0	-0.064	-0.047	55.537	-0.104	-0.104	0.000	0.000	0.000	0.000
160	A	271	GLY	0	-0.050	-0.018	56.364	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	272	GLY	0	0.007	0.012	52.491	-0.087	-0.087	0.000	0.000	0.000	0.000
162	A	273	THR	0	-0.035	-0.029	50.915	-0.144	-0.144	0.000	0.000	0.000	0.000
163	A	274	LEU	0	-0.018	-0.001	51.728	-0.038	-0.038	0.000	0.000	0.000	0.000
164	A	275	PHE	0	0.004	0.009	44.923	-0.122	-0.122	0.000	0.000	0.000	0.000
165	A	276	GLU	-1	-0.840	-0.901	47.855	-6.279	-6.279	0.000	0.000	0.000	0.000
166	A	277	ALA	0	0.023	0.006	46.507	-0.195	-0.195	0.000	0.000	0.000	0.000
167	A	278	ASP	-1	-0.745	-0.856	47.110	-6.186	-6.186	0.000	0.000	0.000	0.000
168	A	279	PHE	0	0.021	-0.015	45.873	-0.180	-0.180	0.000	0.000	0.000	0.000
169	A	280	SER	0	-0.008	-0.051	47.842	0.046	0.046	0.000	0.000	0.000	0.000
170	A	281	LEU	0	-0.042	-0.004	41.308	0.040	0.040	0.000	0.000	0.000	0.000
171	A	282	LEU	0	-0.009	-0.015	45.938	-0.066	-0.066	0.000	0.000	0.000	0.000
172	A	283	ASP	-1	-0.839	-0.910	48.155	-5.863	-5.863	0.000	0.000	0.000	0.000
173	A	284	GLY	0	-0.002	0.000	49.936	-0.085	-0.085	0.000	0.000	0.000	0.000
174	A	285	ILE	0	-0.049	-0.008	45.739	-0.069	-0.069	0.000	0.000	0.000	0.000
175	A	286	LYS	1	0.827	0.913	49.304	6.483	6.483	0.000	0.000	0.000	0.000
176	A	287	ALA	0	0.027	0.007	49.524	-0.124	-0.124	0.000	0.000	0.000	0.000
177	A	288	ASN	0	-0.062	-0.032	48.241	0.123	0.123	0.000	0.000	0.000	0.000
178	A	289	VAL	0	-0.014	-0.019	50.884	0.136	0.136	0.000	0.000	0.000	0.000
179	A	290	ILE	0	-0.001	0.024	49.915	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	291	LEU	0	0.006	-0.007	52.911	0.109	0.109	0.000	0.000	0.000	0.000
181	A	292	SER	0	-0.005	-0.011	55.350	0.108	0.108	0.000	0.000	0.000	0.000
182	A	293	SER	0	-0.023	0.003	56.172	0.118	0.118	0.000	0.000	0.000	0.000
183	A	294	GLN	0	-0.056	-0.023	55.238	-0.067	-0.067	0.000	0.000	0.000	0.000
184	A	295	GLN	0	-0.015	0.002	51.468	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	296	TYR	0	-0.023	-0.011	54.027	0.047	0.047	0.000	0.000	0.000	0.000
186	A	297	LEU	0	0.024	0.007	48.841	-0.102	-0.102	0.000	0.000	0.000	0.000
187	A	298	ALA	0	-0.011	0.001	51.997	0.142	0.142	0.000	0.000	0.000	0.000
188	A	299	VAL	0	-0.003	0.004	50.650	-0.129	-0.129	0.000	0.000	0.000	0.000
189	A	300	PRO	0	0.001	0.002	50.301	0.075	0.075	0.000	0.000	0.000	0.000
190	A	301	LEU	0	0.001	0.016	51.014	-0.111	-0.111	0.000	0.000	0.000	0.000
191	A	302	VAL	0	-0.056	-0.025	50.492	0.136	0.136	0.000	0.000	0.000	0.000
192	A	303	MET	0	0.040	0.045	51.106	-0.114	-0.114	0.000	0.000	0.000	0.000
193	A	304	LEU	0	-0.028	-0.034	48.719	0.085	0.085	0.000	0.000	0.000	0.000
194	A	305	LYS	1	0.972	0.995	51.817	5.560	5.560	0.000	0.000	0.000	0.000
195	A	306	LEU	0	-0.023	-0.011	46.957	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	307	GLN	0	-0.004	-0.016	50.702	0.202	0.202	0.000	0.000	0.000	0.000
197	A	308	PRO	0	0.053	0.008	51.395	-0.112	-0.112	0.000	0.000	0.000	0.000
198	A	309	ASP	-1	-0.843	-0.903	52.066	-6.074	-6.074	0.000	0.000	0.000	0.000
199	A	310	GLY	0	0.032	0.021	48.333	-0.073	-0.073	0.000	0.000	0.000	0.000
200	A	311	LYS	1	0.818	0.914	47.819	6.015	6.015	0.000	0.000	0.000	0.000
201	A	312	LEU	0	0.042	0.037	46.333	0.087	0.087	0.000	0.000	0.000	0.000
202	A	313	LEU	0	-0.043	-0.025	49.611	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	314	PRO	0	-0.023	-0.002	52.130	0.006	0.006	0.000	0.000	0.000	0.000
204	A	315	MET	0	-0.042	-0.009	53.906	0.065	0.065	0.000	0.000	0.000	0.000
205	A	316	VAL	0	0.008	-0.004	56.155	0.115	0.115	0.000	0.000	0.000	0.000
206	A	317	ILE	0	-0.037	-0.001	53.992	-0.134	-0.134	0.000	0.000	0.000	0.000
207	A	318	GLN	0	0.036	0.027	55.685	0.036	0.036	0.000	0.000	0.000	0.000
208	A	319	LEU	0	0.003	-0.007	55.026	-0.121	-0.121	0.000	0.000	0.000	0.000
209	A	320	GLN	0	0.027	0.008	55.320	-0.141	-0.141	0.000	0.000	0.000	0.000
210	A	321	LEU	0	0.053	0.032	52.499	0.041	0.041	0.000	0.000	0.000	0.000
211	A	322	PRO	0	-0.037	-0.015	56.661	0.085	0.085	0.000	0.000	0.000	0.000
212	A	323	ARG	1	0.830	0.889	55.279	5.545	5.545	0.000	0.000	0.000	0.000
213	A	324	GLU	-1	-0.871	-0.928	61.996	-4.865	-4.865	0.000	0.000	0.000	0.000
214	A	325	GLY	0	-0.014	0.005	64.851	0.077	0.077	0.000	0.000	0.000	0.000
215	A	326	SER	0	-0.082	-0.055	64.651	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	327	PRO	0	0.008	0.019	66.588	0.014	0.014	0.000	0.000	0.000	0.000
217	A	328	LEU	0	0.012	-0.001	63.643	-0.080	-0.080	0.000	0.000	0.000	0.000
218	A	329	PRO	0	-0.030	-0.012	59.722	0.046	0.046	0.000	0.000	0.000	0.000
219	A	330	PRO	0	-0.002	0.005	62.143	0.004	0.004	0.000	0.000	0.000	0.000
220	A	331	LEU	0	-0.009	0.007	59.681	-0.103	-0.103	0.000	0.000	0.000	0.000
221	A	332	PHE	0	-0.009	-0.014	58.893	0.094	0.094	0.000	0.000	0.000	0.000
222	A	333	LEU	0	0.026	0.004	59.445	-0.088	-0.088	0.000	0.000	0.000	0.000
223	A	334	PRO	0	0.029	0.013	58.853	0.036	0.036	0.000	0.000	0.000	0.000
224	A	335	THR	0	-0.003	-0.010	60.634	0.024	0.024	0.000	0.000	0.000	0.000
225	A	336	ASP	-1	-0.804	-0.868	62.807	-4.952	-4.952	0.000	0.000	0.000	0.000
226	A	337	PRO	0	0.032	0.006	64.475	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	338	PRO	0	0.033	0.014	62.666	-0.078	-0.078	0.000	0.000	0.000	0.000
228	A	339	MET	0	-0.029	-0.017	61.115	-0.120	-0.120	0.000	0.000	0.000	0.000
229	A	340	VAL	0	0.004	0.018	60.965	-0.082	-0.082	0.000	0.000	0.000	0.000
230	A	341	TRP	0	0.021	0.001	56.589	-0.098	-0.098	0.000	0.000	0.000	0.000
231	A	342	LEU	0	-0.029	-0.014	55.671	-0.117	-0.117	0.000	0.000	0.000	0.000
232	A	343	LEU	0	0.051	0.027	56.067	-0.126	-0.126	0.000	0.000	0.000	0.000
233	A	344	ALA	0	0.001	0.003	56.054	-0.099	-0.099	0.000	0.000	0.000	0.000
234	A	345	LYS	1	0.874	0.936	53.112	5.623	5.623	0.000	0.000	0.000	0.000
235	A	346	CYS	0	-0.052	-0.031	51.871	-0.147	-0.147	0.000	0.000	0.000	0.000
236	A	347	TRP	0	0.036	0.004	51.382	-0.163	-0.163	0.000	0.000	0.000	0.000
237	A	348	VAL	0	-0.001	0.025	48.887	-0.112	-0.112	0.000	0.000	0.000	0.000
238	A	349	ARG	1	0.807	0.882	43.854	6.851	6.851	0.000	0.000	0.000	0.000
239	A	350	SER	0	-0.042	-0.017	46.599	-0.139	-0.139	0.000	0.000	0.000	0.000
240	A	351	SER	0	0.000	-0.031	46.792	-0.096	-0.096	0.000	0.000	0.000	0.000
241	A	352	ASP	-1	-0.811	-0.880	42.910	-7.537	-7.537	0.000	0.000	0.000	0.000
242	A	353	PHE	0	0.018	0.009	42.000	-0.189	-0.189	0.000	0.000	0.000	0.000
243	A	354	GLN	0	-0.026	-0.016	41.740	-0.220	-0.220	0.000	0.000	0.000	0.000
244	A	355	LEU	0	-0.001	0.000	41.644	-0.142	-0.142	0.000	0.000	0.000	0.000
245	A	356	HIS	0	-0.013	0.004	35.620	0.000	0.000	0.000	0.000	0.000	0.000
246	A	357	GLU	-1	-0.777	-0.894	36.616	-8.817	-8.817	0.000	0.000	0.000	0.000
247	A	358	LEU	0	-0.051	-0.015	36.120	-0.263	-0.263	0.000	0.000	0.000	0.000
248	A	359	HIS	0	0.053	0.021	35.981	-0.372	-0.372	0.000	0.000	0.000	0.000
249	A	360	SER	0	-0.017	-0.029	34.466	-0.265	-0.265	0.000	0.000	0.000	0.000
250	A	361	HIS	0	0.005	0.014	31.155	-0.712	-0.712	0.000	0.000	0.000	0.000
251	A	362	LEU	0	-0.038	-0.012	31.292	-0.415	-0.415	0.000	0.000	0.000	0.000
252	A	363	LEU	0	-0.004	-0.004	31.218	-0.363	-0.363	0.000	0.000	0.000	0.000
253	A	364	ARG	1	0.838	0.891	30.593	9.128	9.128	0.000	0.000	0.000	0.000
254	A	365	GLY	0	0.089	0.054	28.048	-0.334	-0.334	0.000	0.000	0.000	0.000
255	A	366	HIS	1	0.788	0.894	27.197	10.353	10.353	0.000	0.000	0.000	0.000
256	A	367	LEU	0	-0.016	-0.003	26.721	-0.397	-0.397	0.000	0.000	0.000	0.000
257	A	368	MET	0	0.045	0.042	26.061	-0.424	-0.424	0.000	0.000	0.000	0.000
258	A	369	ALA	0	0.044	0.014	22.973	-0.474	-0.474	0.000	0.000	0.000	0.000
259	A	370	GLU	-1	-0.743	-0.819	22.295	-11.948	-11.948	0.000	0.000	0.000	0.000
260	A	371	VAL	0	-0.011	0.007	23.440	-0.405	-0.405	0.000	0.000	0.000	0.000
261	A	372	ILE	0	0.018	0.005	19.467	-0.425	-0.425	0.000	0.000	0.000	0.000
262	A	373	ALA	0	0.000	0.024	18.826	-0.730	-0.730	0.000	0.000	0.000	0.000
263	A	374	VAL	0	-0.002	-0.009	19.100	-0.746	-0.746	0.000	0.000	0.000	0.000
264	A	375	ALA	0	0.031	0.014	20.841	-0.210	-0.210	0.000	0.000	0.000	0.000
265	A	376	THR	0	-0.018	-0.026	14.947	-0.488	-0.488	0.000	0.000	0.000	0.000
266	A	377	MET	0	-0.034	-0.007	14.274	-1.251	-1.251	0.000	0.000	0.000	0.000
267	A	378	ARG	1	0.781	0.883	16.881	12.420	12.420	0.000	0.000	0.000	0.000
268	A	379	CYS	0	-0.080	-0.010	17.823	0.658	0.658	0.000	0.000	0.000	0.000
269	A	380	LEU	0	0.013	0.025	13.215	-0.267	-0.267	0.000	0.000	0.000	0.000
270	A	381	PRO	0	0.003	0.024	10.901	-0.550	-0.550	0.000	0.000	0.000	0.000
271	A	382	SER	0	-0.018	-0.057	7.399	-1.105	-1.105	0.000	0.000	0.000	0.000
272	A	383	ILE	0	-0.113	-0.049	5.646	-5.805	-5.805	0.000	0.000	0.000	0.000
273	A	384	HIS	0	0.050	0.009	6.782	-3.463	-3.463	0.000	0.000	0.000	0.000
274	A	385	PRO	0	-0.020	-0.012	8.619	-1.822	-1.822	0.000	0.000	0.000	0.000
275	A	386	ILE	0	0.021	0.006	9.656	-0.035	-0.035	0.000	0.000	0.000	0.000
276	A	387	PHE	0	0.053	0.023	8.941	0.618	0.618	0.000	0.000	0.000	0.000
278	A	389	LEU	0	-0.036	-0.003	8.488	-0.139	-0.139	0.000	0.000	0.000	0.000
279	A	390	LEU	0	-0.004	0.001	11.413	1.439	1.439	0.000	0.000	0.000	0.000
280	A	391	ILE	0	0.019	0.018	9.290	0.937	0.937	0.000	0.000	0.000	0.000
281	A	392	PRO	0	-0.023	-0.010	10.770	1.096	1.096	0.000	0.000	0.000	0.000
282	A	393	HIS	1	0.807	0.897	13.500	19.854	19.854	0.000	0.000	0.000	0.000
283	A	394	PHE	0	0.079	0.022	15.479	0.971	0.971	0.000	0.000	0.000	0.000
284	A	395	ARG	1	0.912	0.961	15.867	17.674	17.674	0.000	0.000	0.000	0.000
285	A	396	TYR	0	0.045	0.017	18.282	0.534	0.534	0.000	0.000	0.000	0.000
286	A	397	THR	0	0.015	0.004	21.275	0.476	0.476	0.000	0.000	0.000	0.000
287	A	398	MET	0	0.016	0.014	19.893	0.779	0.779	0.000	0.000	0.000	0.000
288	A	399	GLU	-1	-0.712	-0.825	23.943	-11.186	-11.186	0.000	0.000	0.000	0.000
289	A	400	ILE	0	-0.008	-0.001	25.729	0.596	0.596	0.000	0.000	0.000	0.000
290	A	401	ASN	0	0.008	-0.012	26.897	0.606	0.606	0.000	0.000	0.000	0.000
291	A	402	VAL	0	-0.015	0.001	27.994	0.435	0.435	0.000	0.000	0.000	0.000
292	A	403	ARG	1	0.862	0.923	28.926	10.847	10.847	0.000	0.000	0.000	0.000
293	A	404	ALA	0	0.008	0.003	31.457	0.383	0.383	0.000	0.000	0.000	0.000
294	A	405	ARG	1	0.820	0.867	28.183	10.752	10.752	0.000	0.000	0.000	0.000
295	A	406	ASN	0	-0.052	-0.030	33.150	0.446	0.446	0.000	0.000	0.000	0.000
296	A	407	GLY	0	-0.007	0.015	35.911	0.242	0.242	0.000	0.000	0.000	0.000
297	A	408	LEU	0	-0.036	-0.009	34.905	0.227	0.227	0.000	0.000	0.000	0.000
298	A	409	VAL	0	0.011	-0.014	35.914	0.232	0.232	0.000	0.000	0.000	0.000
299	A	410	SER	0	0.011	0.017	38.572	0.065	0.065	0.000	0.000	0.000	0.000
300	A	411	ASP	-1	-0.828	-0.898	39.803	-7.254	-7.254	0.000	0.000	0.000	0.000
301	A	412	LEU	0	-0.067	-0.042	43.075	-0.034	-0.034	0.000	0.000	0.000	0.000
302	A	413	GLY	0	0.043	0.042	41.159	0.016	0.016	0.000	0.000	0.000	0.000
303	A	414	ILE	0	-0.025	-0.029	39.795	0.192	0.192	0.000	0.000	0.000	0.000
304	A	415	PHE	0	0.036	-0.011	39.063	0.168	0.168	0.000	0.000	0.000	0.000
305	A	416	ASP	-1	-0.758	-0.874	43.124	-6.892	-6.892	0.000	0.000	0.000	0.000
306	A	417	GLN	0	-0.099	-0.040	44.459	0.243	0.243	0.000	0.000	0.000	0.000
307	A	418	VAL	0	-0.055	-0.036	45.095	0.178	0.178	0.000	0.000	0.000	0.000
308	A	419	VAL	0	-0.007	0.027	42.999	0.082	0.082	0.000	0.000	0.000	0.000
309	A	420	SER	0	0.016	0.012	46.450	0.051	0.051	0.000	0.000	0.000	0.000
310	A	421	THR	0	-0.010	-0.024	44.558	0.054	0.054	0.000	0.000	0.000	0.000
311	A	422	GLY	0	-0.016	0.006	45.152	-0.083	-0.083	0.000	0.000	0.000	0.000
312	A	423	GLY	0	0.029	0.000	46.155	0.156	0.156	0.000	0.000	0.000	0.000
313	A	424	GLY	0	-0.009	-0.012	44.576	0.119	0.119	0.000	0.000	0.000	0.000
314	A	425	GLY	0	0.001	0.012	45.053	-0.048	-0.048	0.000	0.000	0.000	0.000
315	A	426	HIS	0	0.016	-0.016	40.191	0.062	0.062	0.000	0.000	0.000	0.000
316	A	427	VAL	0	-0.006	-0.001	40.129	-0.171	-0.171	0.000	0.000	0.000	0.000
317	A	428	GLU	-1	-0.787	-0.866	41.094	-7.087	-7.087	0.000	0.000	0.000	0.000
318	A	429	LEU	0	-0.007	-0.001	41.032	-0.035	-0.035	0.000	0.000	0.000	0.000
319	A	430	LEU	0	-0.015	-0.010	35.789	-0.115	-0.115	0.000	0.000	0.000	0.000
320	A	431	ARG	1	0.828	0.907	37.927	7.283	7.283	0.000	0.000	0.000	0.000
321	A	432	ARG	1	0.793	0.882	39.762	6.697	6.697	0.000	0.000	0.000	0.000
322	A	433	ALA	0	0.003	-0.002	37.776	-0.025	-0.025	0.000	0.000	0.000	0.000
323	A	434	ALA	0	-0.012	-0.010	35.356	-0.159	-0.159	0.000	0.000	0.000	0.000
324	A	435	ALA	0	-0.020	-0.008	35.885	-0.163	-0.163	0.000	0.000	0.000	0.000
325	A	436	LEU	0	-0.023	-0.017	38.507	0.007	0.007	0.000	0.000	0.000	0.000
326	A	437	LEU	0	-0.046	-0.003	31.915	-0.053	-0.053	0.000	0.000	0.000	0.000
327	A	438	THR	0	0.054	0.017	34.608	-0.066	-0.066	0.000	0.000	0.000	0.000
328	A	439	TYR	0	-0.010	-0.014	26.204	-0.299	-0.299	0.000	0.000	0.000	0.000
329	A	440	SER	0	0.043	0.019	30.847	-0.285	-0.285	0.000	0.000	0.000	0.000
330	A	441	SER	0	0.000	-0.005	32.753	-0.129	-0.129	0.000	0.000	0.000	0.000
331	A	442	PHE	0	-0.027	-0.018	28.109	0.006	0.006	0.000	0.000	0.000	0.000
332	A	443	CYS	0	-0.023	0.001	28.514	-0.584	-0.584	0.000	0.000	0.000	0.000
333	A	444	PRO	0	-0.010	0.006	28.549	0.331	0.331	0.000	0.000	0.000	0.000
334	A	445	PRO	0	0.002	-0.017	29.710	0.316	0.316	0.000	0.000	0.000	0.000
335	A	446	ASP	-1	-0.884	-0.927	31.555	-9.548	-9.548	0.000	0.000	0.000	0.000
336	A	447	ASP	-1	-0.798	-0.882	33.551	-8.558	-8.558	0.000	0.000	0.000	0.000
337	A	448	LEU	0	-0.008	-0.008	34.164	0.292	0.292	0.000	0.000	0.000	0.000
338	A	449	ALA	0	-0.019	-0.002	36.958	0.267	0.267	0.000	0.000	0.000	0.000
339	A	450	ASP	-1	-0.856	-0.927	37.647	-8.095	-8.095	0.000	0.000	0.000	0.000
340	A	451	ARG	1	0.679	0.802	36.240	8.542	8.542	0.000	0.000	0.000	0.000
341	A	452	GLY	0	0.016	0.015	41.279	0.172	0.172	0.000	0.000	0.000	0.000
342	A	453	LEU	0	-0.008	-0.028	39.388	0.127	0.127	0.000	0.000	0.000	0.000
343	A	454	LEU	0	-0.013	-0.004	35.893	-0.088	-0.088	0.000	0.000	0.000	0.000
344	A	455	GLY	0	-0.007	-0.001	39.567	0.177	0.177	0.000	0.000	0.000	0.000
345	A	456	VAL	0	-0.011	0.006	41.487	0.191	0.191	0.000	0.000	0.000	0.000
346	A	457	GLU	-1	-0.942	-0.975	41.291	-7.504	-7.504	0.000	0.000	0.000	0.000
347	A	458	SER	0	-0.052	-0.039	41.745	-0.077	-0.077	0.000	0.000	0.000	0.000
348	A	459	SER	0	-0.028	0.005	38.937	-0.078	-0.078	0.000	0.000	0.000	0.000
349	A	460	PHE	0	0.011	-0.014	37.126	-0.117	-0.117	0.000	0.000	0.000	0.000
350	A	461	TYR	0	0.035	0.017	32.456	-0.366	-0.366	0.000	0.000	0.000	0.000
351	A	462	ALA	0	0.052	0.020	33.960	-0.306	-0.306	0.000	0.000	0.000	0.000
352	A	463	GLN	0	0.026	0.010	34.515	-0.231	-0.231	0.000	0.000	0.000	0.000
353	A	464	ASP	-1	-0.772	-0.859	31.149	-9.620	-9.620	0.000	0.000	0.000	0.000
354	A	465	ALA	0	0.001	0.004	29.683	-0.457	-0.457	0.000	0.000	0.000	0.000
355	A	466	LEU	0	0.004	0.018	29.052	-0.373	-0.373	0.000	0.000	0.000	0.000
356	A	467	ARG	1	0.927	0.948	28.717	9.346	9.346	0.000	0.000	0.000	0.000
357	A	468	LEU	0	0.001	-0.002	24.162	-0.493	-0.493	0.000	0.000	0.000	0.000
358	A	469	TRP	0	0.060	0.028	24.288	-0.713	-0.713	0.000	0.000	0.000	0.000
359	A	470	GLU	-1	-0.921	-0.953	24.314	-11.165	-11.165	0.000	0.000	0.000	0.000
360	A	471	VAL	0	-0.041	-0.015	21.594	-0.489	-0.489	0.000	0.000	0.000	0.000
361	A	472	ILE	0	-0.022	-0.015	19.282	-0.921	-0.921	0.000	0.000	0.000	0.000
362	A	473	SER	0	0.002	-0.011	19.616	-0.686	-0.686	0.000	0.000	0.000	0.000
363	A	474	ARG	1	0.853	0.914	20.566	12.048	12.048	0.000	0.000	0.000	0.000
364	A	475	TYR	0	-0.035	-0.010	11.951	-0.791	-0.791	0.000	0.000	0.000	0.000
365	A	476	VAL	0	-0.008	-0.008	15.827	-1.455	-1.455	0.000	0.000	0.000	0.000
366	A	477	GLU	-1	-0.908	-0.957	16.519	-14.712	-14.712	0.000	0.000	0.000	0.000
367	A	478	GLY	0	0.003	0.007	16.502	-0.291	-0.291	0.000	0.000	0.000	0.000
368	A	479	ILE	0	-0.029	-0.018	10.451	-1.414	-1.414	0.000	0.000	0.000	0.000
369	A	480	VAL	0	0.027	0.016	13.195	-1.322	-1.322	0.000	0.000	0.000	0.000
370	A	481	SER	0	0.009	-0.006	15.721	0.023	0.023	0.000	0.000	0.000	0.000
371	A	482	LEU	0	-0.053	-0.015	11.893	-0.105	-0.105	0.000	0.000	0.000	0.000
372	A	483	HIS	0	-0.087	-0.052	9.007	-4.198	-4.198	0.000	0.000	0.000	0.000
373	A	484	TYR	0	0.011	-0.023	13.176	-0.131	-0.131	0.000	0.000	0.000	0.000
374	A	485	LYS	1	0.866	0.943	14.177	21.560	21.560	0.000	0.000	0.000	0.000
375	A	486	THR	0	-0.017	-0.038	19.207	0.238	0.238	0.000	0.000	0.000	0.000
376	A	487	ASP	-1	-0.760	-0.870	21.538	-13.283	-13.283	0.000	0.000	0.000	0.000
377	A	488	GLU	-1	-0.878	-0.922	23.456	-12.642	-12.642	0.000	0.000	0.000	0.000
378	A	489	SER	0	0.013	-0.012	18.578	-0.517	-0.517	0.000	0.000	0.000	0.000
379	A	490	VAL	0	-0.012	-0.012	18.937	-0.897	-0.897	0.000	0.000	0.000	0.000
380	A	491	LYS	1	0.884	0.956	20.493	11.330	11.330	0.000	0.000	0.000	0.000
381	A	492	GLU	-1	-0.926	-0.969	20.834	-13.884	-13.884	0.000	0.000	0.000	0.000
382	A	493	ASP	-1	-0.757	-0.857	15.619	-19.723	-19.723	0.000	0.000	0.000	0.000
383	A	494	PHE	0	0.025	-0.010	18.653	0.119	0.119	0.000	0.000	0.000	0.000
384	A	495	GLU	-1	-0.796	-0.893	13.911	-20.434	-20.434	0.000	0.000	0.000	0.000
385	A	496	LEU	0	0.000	0.007	16.445	0.265	0.265	0.000	0.000	0.000	0.000
386	A	497	GLN	0	-0.031	-0.021	18.844	1.138	1.138	0.000	0.000	0.000	0.000
387	A	498	ALA	0	-0.005	0.002	20.788	0.565	0.565	0.000	0.000	0.000	0.000
388	A	499	TRP	0	-0.001	-0.024	18.534	0.318	0.318	0.000	0.000	0.000	0.000
389	A	500	CYS	0	-0.059	-0.011	20.684	0.558	0.558	0.000	0.000	0.000	0.000
390	A	501	ARG	1	0.881	0.935	23.150	11.059	11.059	0.000	0.000	0.000	0.000
391	A	502	GLU	-1	-0.723	-0.825	23.534	-12.272	-12.272	0.000	0.000	0.000	0.000
392	A	503	PHE	0	0.017	-0.006	23.222	0.290	0.290	0.000	0.000	0.000	0.000
393	A	504	THR	0	0.006	-0.018	25.205	0.356	0.356	0.000	0.000	0.000	0.000
394	A	505	GLU	-1	-0.869	-0.937	28.521	-9.723	-9.723	0.000	0.000	0.000	0.000
395	A	506	ILE	0	-0.051	-0.019	27.794	0.297	0.297	0.000	0.000	0.000	0.000
396	A	507	GLY	0	0.019	0.004	27.384	0.227	0.227	0.000	0.000	0.000	0.000
397	A	508	LEU	0	-0.031	-0.030	28.135	0.261	0.261	0.000	0.000	0.000	0.000
398	A	509	LEU	0	-0.055	-0.026	30.831	0.314	0.314	0.000	0.000	0.000	0.000
399	A	510	GLY	0	0.033	0.039	32.422	0.281	0.281	0.000	0.000	0.000	0.000
400	A	511	ALA	0	-0.011	-0.005	31.550	0.268	0.268	0.000	0.000	0.000	0.000
401	A	512	GLN	0	0.008	-0.005	32.524	-0.080	-0.080	0.000	0.000	0.000	0.000
402	A	513	ASP	-1	-0.918	-0.960	33.483	-8.351	-8.351	0.000	0.000	0.000	0.000
403	A	514	ARG	1	0.854	0.949	34.967	8.891	8.891	0.000	0.000	0.000	0.000
404	A	515	GLY	0	0.029	0.006	33.498	-0.110	-0.110	0.000	0.000	0.000	0.000
405	A	516	PHE	0	-0.022	-0.007	28.042	-0.353	-0.353	0.000	0.000	0.000	0.000
406	A	517	PRO	0	0.000	0.008	25.666	0.213	0.213	0.000	0.000	0.000	0.000
407	A	518	VAL	0	0.052	0.024	27.370	-0.196	-0.196	0.000	0.000	0.000	0.000
408	A	519	SER	0	-0.039	-0.029	25.373	0.144	0.144	0.000	0.000	0.000	0.000
409	A	520	LEU	0	-0.035	-0.011	20.666	0.140	0.140	0.000	0.000	0.000	0.000
410	A	521	GLN	0	0.014	-0.007	23.825	-0.091	-0.091	0.000	0.000	0.000	0.000
411	A	522	SER	0	0.044	0.020	24.912	0.120	0.120	0.000	0.000	0.000	0.000
412	A	523	LYS	1	0.881	0.926	19.572	15.382	15.382	0.000	0.000	0.000	0.000
413	A	524	GLU	-1	-0.914	-0.936	21.793	-11.517	-11.517	0.000	0.000	0.000	0.000
414	A	525	GLN	0	0.040	0.017	24.244	-0.325	-0.325	0.000	0.000	0.000	0.000
415	A	526	LEU	0	-0.009	0.003	17.004	-0.087	-0.087	0.000	0.000	0.000	0.000
416	A	527	CYS	0	-0.029	-0.018	20.004	-0.678	-0.678	0.000	0.000	0.000	0.000
417	A	528	HIS	0	0.067	0.063	21.035	-0.493	-0.493	0.000	0.000	0.000	0.000
418	A	529	PHE	0	0.069	0.031	21.250	-0.017	-0.017	0.000	0.000	0.000	0.000
419	A	530	VAL	0	0.016	-0.002	16.113	-0.190	-0.190	0.000	0.000	0.000	0.000
420	A	531	THR	0	-0.022	-0.022	19.479	-0.484	-0.484	0.000	0.000	0.000	0.000
421	A	532	MET	0	-0.004	0.017	21.419	-0.053	-0.053	0.000	0.000	0.000	0.000
422	A	533	CYS	0	-0.016	-0.002	19.615	0.127	0.127	0.000	0.000	0.000	0.000
423	A	534	ILE	0	0.019	0.004	15.676	0.014	0.014	0.000	0.000	0.000	0.000
424	A	535	PHE	0	0.035	0.031	19.803	0.206	0.206	0.000	0.000	0.000	0.000
425	A	536	THR	0	-0.037	-0.042	23.359	0.589	0.589	0.000	0.000	0.000	0.000
426	A	537	CYS	0	-0.083	-0.035	20.334	0.250	0.250	0.000	0.000	0.000	0.000
427	A	538	THR	0	-0.030	-0.035	19.974	-0.114	-0.114	0.000	0.000	0.000	0.000
428	A	539	GLY	0	0.034	0.023	23.232	0.485	0.485	0.000	0.000	0.000	0.000
429	A	540	GLN	0	0.018	0.043	26.182	0.812	0.812	0.000	0.000	0.000	0.000
430	A	541	HIS	0	0.033	0.026	26.047	0.547	0.547	0.000	0.000	0.000	0.000
431	A	542	SER	0	-0.018	-0.032	26.769	0.272	0.272	0.000	0.000	0.000	0.000
432	A	543	SER	0	-0.046	-0.044	28.673	0.434	0.434	0.000	0.000	0.000	0.000
433	A	544	ASN	0	0.032	0.006	31.399	0.633	0.633	0.000	0.000	0.000	0.000
434	A	545	HIS	1	0.825	0.921	30.265	10.383	10.383	0.000	0.000	0.000	0.000
435	A	546	LEU	0	-0.005	-0.006	29.293	0.257	0.257	0.000	0.000	0.000	0.000
436	A	547	GLY	0	0.026	0.019	33.158	0.173	0.173	0.000	0.000	0.000	0.000
437	A	548	GLN	0	-0.034	-0.025	33.640	0.373	0.373	0.000	0.000	0.000	0.000
438	A	549	LEU	0	0.009	-0.003	36.089	0.274	0.274	0.000	0.000	0.000	0.000
439	A	550	ASP	-1	-0.782	-0.831	38.129	-8.060	-8.060	0.000	0.000	0.000	0.000
440	A	551	TRP	0	0.010	-0.011	39.517	0.378	0.378	0.000	0.000	0.000	0.000
441	A	552	TYR	0	-0.021	-0.030	39.482	0.275	0.275	0.000	0.000	0.000	0.000
442	A	553	THR	0	0.016	0.013	41.120	0.169	0.169	0.000	0.000	0.000	0.000
443	A	554	TRP	0	0.032	0.013	43.783	0.155	0.155	0.000	0.000	0.000	0.000
444	A	555	VAL	0	0.009	0.004	46.431	0.051	0.051	0.000	0.000	0.000	0.000
445	A	556	PRO	0	-0.038	-0.017	47.969	-0.009	-0.009	0.000	0.000	0.000	0.000
446	A	557	ASN	0	-0.050	-0.033	45.217	0.179	0.179	0.000	0.000	0.000	0.000
447	A	558	ALA	0	-0.011	0.008	44.394	-0.099	-0.099	0.000	0.000	0.000	0.000
448	A	559	PRO	0	0.006	0.018	46.229	-0.068	-0.068	0.000	0.000	0.000	0.000
449	A	560	CYS	0	-0.004	0.031	45.144	0.055	0.055	0.000	0.000	0.000	0.000
450	A	561	THR	0	-0.009	-0.033	46.672	-0.016	-0.016	0.000	0.000	0.000	0.000
451	A	562	MET	0	0.013	0.021	50.028	0.049	0.049	0.000	0.000	0.000	0.000
452	A	563	ARG	1	0.810	0.891	53.609	5.633	5.633	0.000	0.000	0.000	0.000
453	A	564	LEU	0	-0.007	0.001	56.639	0.119	0.119	0.000	0.000	0.000	0.000
454	A	565	PRO	0	0.025	-0.001	57.767	-0.104	-0.104	0.000	0.000	0.000	0.000
455	A	566	PRO	0	-0.011	-0.002	56.004	0.038	0.038	0.000	0.000	0.000	0.000
456	A	567	PRO	0	-0.042	0.000	58.669	0.073	0.073	0.000	0.000	0.000	0.000
457	A	568	THR	0	0.013	-0.011	61.792	-0.032	-0.032	0.000	0.000	0.000	0.000
458	A	569	THR	0	-0.054	-0.039	64.385	0.027	0.027	0.000	0.000	0.000	0.000
459	A	570	LYS	1	0.779	0.850	64.017	4.898	4.898	0.000	0.000	0.000	0.000
460	A	571	ASP	-1	-0.791	-0.885	66.674	-4.612	-4.612	0.000	0.000	0.000	0.000
461	A	572	ALA	0	-0.051	-0.009	63.315	0.016	0.016	0.000	0.000	0.000	0.000
462	A	573	THR	0	0.009	-0.026	65.423	-0.006	-0.006	0.000	0.000	0.000	0.000
463	A	574	LEU	0	0.041	0.008	61.311	-0.101	-0.101	0.000	0.000	0.000	0.000
464	A	575	GLU	-1	-0.850	-0.915	62.310	-4.927	-4.927	0.000	0.000	0.000	0.000
465	A	576	THR	0	0.015	0.016	62.231	-0.031	-0.031	0.000	0.000	0.000	0.000
466	A	577	VAL	0	0.020	0.023	57.583	-0.088	-0.088	0.000	0.000	0.000	0.000
467	A	578	MET	0	-0.059	-0.020	57.487	-0.125	-0.125	0.000	0.000	0.000	0.000
468	A	579	ALA	0	-0.028	-0.011	58.919	-0.059	-0.059	0.000	0.000	0.000	0.000
469	A	580	THR	0	-0.028	-0.020	56.026	-0.035	-0.035	0.000	0.000	0.000	0.000
470	A	581	LEU	0	0.055	0.026	52.846	-0.118	-0.118	0.000	0.000	0.000	0.000
471	A	582	PRO	0	0.013	0.020	49.949	0.074	0.074	0.000	0.000	0.000	0.000
472	A	583	ASN	0	0.029	0.016	52.694	-0.028	-0.028	0.000	0.000	0.000	0.000
473	A	584	PHE	0	0.062	0.023	52.325	-0.129	-0.129	0.000	0.000	0.000	0.000
474	A	585	HIS	1	0.882	0.941	48.745	6.304	6.304	0.000	0.000	0.000	0.000
475	A	586	GLN	0	0.029	0.013	48.824	-0.090	-0.090	0.000	0.000	0.000	0.000
476	A	587	ALA	0	0.014	0.011	47.495	-0.164	-0.164	0.000	0.000	0.000	0.000
477	A	588	SER	0	0.006	-0.019	46.969	-0.143	-0.143	0.000	0.000	0.000	0.000
478	A	589	LEU	0	0.016	0.016	43.267	-0.148	-0.148	0.000	0.000	0.000	0.000
479	A	590	GLN	0	0.030	0.016	43.161	-0.104	-0.104	0.000	0.000	0.000	0.000
480	A	591	MET	0	-0.058	-0.012	42.126	-0.166	-0.166	0.000	0.000	0.000	0.000
481	A	592	SER	0	-0.046	-0.017	41.513	-0.198	-0.198	0.000	0.000	0.000	0.000
482	A	593	ILE	0	0.020	0.000	37.560	-0.238	-0.238	0.000	0.000	0.000	0.000
483	A	594	THR	0	-0.013	-0.022	37.299	-0.267	-0.267	0.000	0.000	0.000	0.000
484	A	595	TRP	0	-0.018	-0.004	37.275	-0.234	-0.234	0.000	0.000	0.000	0.000
485	A	596	GLN	0	-0.052	-0.039	33.687	-0.080	-0.080	0.000	0.000	0.000	0.000
486	A	597	LEU	0	-0.019	-0.016	32.189	-0.346	-0.346	0.000	0.000	0.000	0.000
487	A	598	GLY	0	0.018	0.016	32.302	-0.304	-0.304	0.000	0.000	0.000	0.000
488	A	599	ARG	1	0.741	0.857	31.048	9.662	9.662	0.000	0.000	0.000	0.000
489	A	600	CYS	0	-0.020	-0.021	31.181	-0.385	-0.385	0.000	0.000	0.000	0.000
490	A	601	GLN	0	0.042	0.021	27.002	-0.100	-0.100	0.000	0.000	0.000	0.000
491	A	602	PRO	0	-0.028	-0.014	27.056	-0.365	-0.365	0.000	0.000	0.000	0.000
492	A	603	THR	0	-0.007	-0.006	23.511	-0.283	-0.283	0.000	0.000	0.000	0.000
493	A	604	MET	0	-0.033	0.008	22.512	-0.364	-0.364	0.000	0.000	0.000	0.000
494	A	605	VAL	0	0.002	0.004	16.747	-0.360	-0.360	0.000	0.000	0.000	0.000
495	A	606	ALA	0	0.031	0.020	20.220	0.194	0.194	0.000	0.000	0.000	0.000
496	A	607	LEU	0	0.038	0.013	18.895	-1.075	-1.075	0.000	0.000	0.000	0.000
497	A	608	GLY	0	0.019	0.005	15.698	0.054	0.054	0.000	0.000	0.000	0.000
498	A	609	GLN	0	-0.071	-0.025	15.268	-1.714	-1.714	0.000	0.000	0.000	0.000
499	A	610	HIS	0	0.044	0.025	10.807	1.851	1.851	0.000	0.000	0.000	0.000
500	A	611	GLU	-1	-0.916	-0.970	12.959	-20.064	-20.064	0.000	0.000	0.000	0.000
501	A	612	GLU	-1	-0.919	-0.931	7.812	-31.008	-31.008	0.000	0.000	0.000	0.000
502	A	613	GLU	-1	-0.813	-0.913	4.900	-47.907	-47.907	0.000	0.000	0.000	0.000
507	A	618	PRO	0	0.039	0.004	6.852	1.342	1.342	0.000	0.000	0.000	0.000
508	A	619	GLY	0	0.036	0.023	10.257	1.709	1.709	0.000	0.000	0.000	0.000
509	A	620	PRO	0	0.031	-0.004	7.984	1.309	1.309	0.000	0.000	0.000	0.000
510	A	621	LYS	1	0.847	0.936	6.541	41.633	41.633	0.000	0.000	0.000	0.000
511	A	622	ALA	0	0.011	0.026	10.842	1.810	1.810	0.000	0.000	0.000	0.000
512	A	623	VAL	0	0.003	0.006	13.182	1.391	1.391	0.000	0.000	0.000	0.000
513	A	624	LEU	0	-0.011	-0.004	10.506	1.028	1.028	0.000	0.000	0.000	0.000
514	A	625	THR	0	-0.052	-0.036	13.693	1.052	1.052	0.000	0.000	0.000	0.000
515	A	626	LYS	1	0.911	0.944	16.142	15.101	15.101	0.000	0.000	0.000	0.000
516	A	627	PHE	0	0.004	0.005	15.923	0.818	0.818	0.000	0.000	0.000	0.000
517	A	628	ARG	1	0.889	0.933	13.093	21.869	21.869	0.000	0.000	0.000	0.000
518	A	629	GLU	-1	-0.935	-0.965	19.208	-14.269	-14.269	0.000	0.000	0.000	0.000
519	A	630	GLU	-1	-0.789	-0.881	21.726	-12.929	-12.929	0.000	0.000	0.000	0.000
520	A	631	LEU	0	0.003	0.006	19.655	0.715	0.715	0.000	0.000	0.000	0.000
521	A	632	ALA	0	0.003	-0.002	23.318	0.570	0.570	0.000	0.000	0.000	0.000
522	A	633	ALA	0	-0.049	-0.021	25.135	0.542	0.542	0.000	0.000	0.000	0.000
523	A	634	LEU	0	0.044	0.027	26.273	0.436	0.436	0.000	0.000	0.000	0.000
524	A	635	ASP	-1	-0.753	-0.838	26.856	-10.597	-10.597	0.000	0.000	0.000	0.000
525	A	636	LYS	1	0.982	0.992	28.837	10.550	10.550	0.000	0.000	0.000	0.000
526	A	637	ASP	-1	-0.912	-0.958	31.197	-9.501	-9.501	0.000	0.000	0.000	0.000
527	A	638	ILE	0	-0.062	-0.024	30.056	0.361	0.361	0.000	0.000	0.000	0.000
528	A	639	GLU	-1	-0.866	-0.912	33.065	-9.194	-9.194	0.000	0.000	0.000	0.000
529	A	640	VAL	0	-0.032	-0.027	34.860	0.353	0.353	0.000	0.000	0.000	0.000
530	A	641	ARG	1	0.748	0.849	34.896	9.109	9.109	0.000	0.000	0.000	0.000
531	A	642	ASN	0	0.002	-0.037	35.726	0.352	0.352	0.000	0.000	0.000	0.000
532	A	643	ALA	0	-0.024	-0.007	38.848	0.201	0.201	0.000	0.000	0.000	0.000
533	A	644	LYS	1	0.891	0.949	40.848	7.873	7.873	0.000	0.000	0.000	0.000
534	A	645	LEU	0	-0.049	-0.002	39.828	0.184	0.184	0.000	0.000	0.000	0.000
535	A	646	ALA	0	-0.021	-0.017	43.578	-0.006	-0.006	0.000	0.000	0.000	0.000
536	A	647	LEU	0	-0.037	-0.025	43.123	0.078	0.078	0.000	0.000	0.000	0.000
537	A	648	PRO	0	-0.011	0.001	38.538	-0.077	-0.077	0.000	0.000	0.000	0.000
538	A	649	TYR	0	0.049	0.042	33.791	-0.113	-0.113	0.000	0.000	0.000	0.000
539	A	650	GLU	-1	-0.741	-0.870	33.643	-9.369	-9.369	0.000	0.000	0.000	0.000
540	A	651	TYR	0	-0.067	-0.048	31.884	-0.302	-0.302	0.000	0.000	0.000	0.000
541	A	652	LEU	0	0.018	0.016	28.675	-0.294	-0.294	0.000	0.000	0.000	0.000
542	A	653	ARG	1	0.765	0.875	28.514	9.773	9.773	0.000	0.000	0.000	0.000
543	A	654	PRO	0	0.013	0.001	23.611	-0.154	-0.154	0.000	0.000	0.000	0.000
544	A	655	SER	0	-0.096	-0.069	24.140	-0.357	-0.357	0.000	0.000	0.000	0.000
545	A	656	ARG	1	0.795	0.875	26.094	9.792	9.792	0.000	0.000	0.000	0.000
546	A	657	VAL	0	-0.028	0.003	23.234	0.102	0.102	0.000	0.000	0.000	0.000
547	A	658	GLU	-1	-0.867	-0.949	22.793	-12.808	-12.808	0.000	0.000	0.000	0.000
548	A	659	ASN	0	-0.013	-0.024	15.150	0.211	0.211	0.000	0.000	0.000	0.000
549	A	660	SER	0	-0.001	0.001	18.544	-0.773	-0.773	0.000	0.000	0.000	0.000
550	A	661	VAL	0	0.036	0.027	20.407	0.513	0.513	0.000	0.000	0.000	0.000
551	A	662	ALA	0	0.021	0.025	22.260	0.031	0.031	0.000	0.000	0.000	0.000
552	A	663	ILE	-1	-0.877	-0.934	24.109	-10.343	-10.343	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:112:GLY)