FMO DATABASE

FMODB ID: 2MYZR

Calculation Name: 5H7N-B-Xray547

Preferred Name: Maltose/maltodextrin-binding periplasmic protein

Target Type: SINGLE PROTEIN

Ligand Name: alpha-d-glucopyranose | sulfate ion | di(hydroxyethyl)ether | 1,2-ethanediol

Ligand 3-letter code: GLC | SO4 | PEG | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5H7N

Chain ID: B

ChEMBL ID: CHEMBL4295571

UniProt ID: P0AEX9

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	460
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8297341.380348
FMO2-HF: Nuclear repulsion	8122156.082225
FMO2-HF: Total energy	-175185.298122
FMO2-MP2: Total energy	-175703.660309

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-593.813	-592.844	37.138	-20.279	-17.828	-0.263

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.597 / q_NPA : 1.778

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	4	GLU	-1	-0.917	-0.953	2.750	-75.602	-72.523	0.507	-1.561	-2.025	-0.015
54	A	55	GLY	0	0.000	0.010	3.751	-5.737	-5.070	0.008	-0.267	-0.408	-0.001
55	A	56	ASP	-1	-0.863	-0.938	1.789	-238.324	-241.276	27.723	-13.943	-10.828	-0.184
56	A	57	GLY	0	0.038	0.001	4.100	12.245	12.420	0.000	-0.042	-0.132	0.000
269	A	270	ALA	0	0.003	0.007	2.617	-2.137	-1.460	0.245	-0.332	-0.590	-0.002
270	A	271	SER	0	-0.047	-0.041	1.864	-44.952	-46.239	8.601	-3.997	-3.317	-0.060
271	A	272	PRO	0	-0.031	-0.012	2.894	6.836	7.446	0.054	-0.137	-0.528	-0.001
4	A	5	GLU	-1	-0.912	-0.953	5.528	-77.125	-77.125	0.000	0.000	0.000	0.000
5	A	6	GLY	0	-0.009	0.000	7.348	4.411	4.411	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.830	0.924	9.033	56.847	56.847	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.019	0.014	9.760	-2.232	-2.232	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.049	-0.018	9.023	2.885	2.885	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.015	0.010	10.926	-1.663	-1.663	0.000	0.000	0.000	0.000
10	A	11	TRP	0	-0.058	-0.040	9.923	0.970	0.970	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.038	0.014	15.117	0.811	0.811	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.016	-0.008	18.791	-0.816	-0.816	0.000	0.000	0.000	0.000
13	A	14	GLY	0	-0.025	-0.020	21.516	0.487	0.487	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.826	-0.909	23.276	-23.980	-23.980	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.885	0.952	23.906	25.346	25.346	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.034	0.032	25.866	-0.102	-0.102	0.000	0.000	0.000	0.000
17	A	18	TYR	0	0.001	-0.021	21.443	-0.841	-0.841	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.022	-0.015	22.707	-1.826	-1.826	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.069	0.036	25.071	-0.128	-0.128	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.005	-0.004	18.767	-0.269	-0.269	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.003	-0.010	20.813	-1.023	-1.023	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-1.020	-1.004	21.853	-22.765	-22.765	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.025	0.021	21.623	0.141	0.141	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.010	-0.013	19.268	-0.510	-0.510	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.940	0.964	20.002	25.154	25.154	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.913	0.975	22.464	22.984	22.984	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.050	0.024	15.663	0.353	0.353	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.905	-0.938	18.905	-33.301	-33.301	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.887	0.940	20.092	22.306	22.306	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.860	-0.923	23.209	-23.532	-23.532	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.036	-0.033	18.928	-0.254	-0.254	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.025	-0.002	19.488	-0.548	-0.548	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.042	-0.016	13.623	-1.785	-1.785	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.976	0.989	14.537	38.889	38.889	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.023	0.025	13.950	-3.382	-3.382	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.079	-0.044	13.376	0.660	0.660	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.017	0.022	14.641	-2.194	-2.194	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.904	-0.945	11.908	-48.030	-48.030	0.000	0.000	0.000	0.000
39	A	40	HIS	1	0.927	0.962	16.122	29.989	29.989	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.034	-0.008	13.581	2.082	2.082	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.794	-0.900	16.541	-28.064	-28.064	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.918	0.951	17.425	26.529	26.529	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.003	0.022	15.365	-1.888	-1.888	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.802	-0.915	15.071	-34.430	-34.430	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.868	-0.897	16.778	-29.603	-29.603	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.852	0.915	12.440	36.261	36.261	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.024	0.015	9.341	-3.590	-3.590	0.000	0.000	0.000	0.000
48	A	49	PRO	0	0.000	-0.001	10.423	-4.397	-4.397	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.013	-0.002	11.204	-2.744	-2.744	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.002	0.007	7.068	-2.830	-2.830	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.028	0.025	6.282	-9.794	-9.794	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.016	-0.010	6.522	-5.373	-5.373	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.085	-0.038	5.897	3.927	3.927	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.029	0.000	6.694	-6.724	-6.724	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.704	-0.828	7.000	-77.398	-77.398	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.026	-0.006	8.553	2.656	2.656	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.006	0.004	12.145	-0.159	-0.159	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.009	-0.004	14.123	1.657	1.657	0.000	0.000	0.000	0.000
62	A	63	TRP	0	-0.008	-0.012	17.954	-0.431	-0.431	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.041	0.034	20.204	0.469	0.469	0.000	0.000	0.000	0.000
64	A	65	HIS	0	0.003	-0.010	21.481	-1.684	-1.684	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.828	-0.926	22.197	-25.958	-25.958	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.875	0.945	18.582	30.099	30.099	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.012	-0.009	17.191	-1.328	-1.328	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.079	0.036	17.718	-1.349	-1.349	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.017	-0.008	19.007	-0.185	-0.185	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.011	-0.031	13.710	-1.116	-1.116	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.014	0.008	14.255	-2.107	-2.107	0.000	0.000	0.000	0.000
72	A	73	GLN	0	0.004	0.008	16.037	0.358	0.358	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.048	-0.024	13.956	0.026	0.026	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.007	0.007	12.578	-2.461	-2.461	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.025	-0.014	9.350	-3.454	-3.454	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.046	-0.011	9.702	-3.625	-3.625	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.024	-0.016	9.943	0.599	0.599	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.917	-0.964	11.700	-27.907	-27.907	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.048	-0.013	14.754	-1.040	-1.040	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.013	-0.010	16.686	1.467	1.467	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.002	0.023	19.361	0.270	0.270	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.035	0.013	21.888	0.765	0.765	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.046	0.020	25.086	0.071	0.071	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.062	0.030	28.361	0.095	0.095	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.043	-0.017	23.384	0.262	0.262	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.005	-0.018	24.558	0.418	0.418	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.864	-0.925	27.210	-18.527	-18.527	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.859	0.934	27.787	21.616	21.616	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.012	0.016	24.584	0.134	0.134	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.019	-0.024	29.265	0.378	0.378	0.000	0.000	0.000	0.000
91	A	92	PRO	0	-0.011	-0.004	29.760	-0.633	-0.633	0.000	0.000	0.000	0.000
92	A	93	PHE	0	0.059	0.027	29.362	-0.621	-0.621	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.024	-0.022	27.051	-0.654	-0.654	0.000	0.000	0.000	0.000
94	A	95	TRP	0	0.004	-0.022	21.599	-1.504	-1.504	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.866	-0.926	25.044	-20.806	-20.806	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.011	0.020	26.187	-0.403	-0.403	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.002	0.010	20.810	-0.698	-0.698	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.828	0.913	21.130	21.002	21.002	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.010	-0.016	19.984	0.958	0.958	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.032	-0.023	21.515	0.333	0.333	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.005	-0.004	23.195	-0.164	-0.164	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.928	0.980	18.605	27.567	27.567	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.007	0.012	20.214	0.193	0.193	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.008	-0.002	16.286	-1.286	-1.286	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.000	-0.010	15.843	-2.173	-2.173	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.028	-0.045	16.243	1.078	1.078	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.017	0.013	19.997	-0.636	-0.636	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.014	-0.021	20.658	0.173	0.173	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.010	0.004	24.544	0.900	0.900	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.023	-0.005	27.203	-0.656	-0.656	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.867	-0.944	26.852	-22.925	-22.925	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.022	-0.003	30.799	-0.052	-0.052	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.025	0.002	33.574	0.188	0.188	0.000	0.000	0.000	0.000
114	A	115	SER	0	0.029	0.006	35.808	0.467	0.467	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.023	-0.009	39.261	-0.142	-0.142	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.016	-0.004	38.059	0.144	0.144	0.000	0.000	0.000	0.000
117	A	118	TYR	0	-0.013	-0.010	42.660	0.024	0.024	0.000	0.000	0.000	0.000
118	A	119	ASN	0	0.081	0.030	46.218	0.095	0.095	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.896	0.949	48.200	13.594	13.594	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.834	-0.918	51.177	-12.265	-12.265	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.119	-0.053	49.451	0.216	0.216	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.025	-0.022	50.330	0.216	0.216	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.019	0.013	52.149	-0.171	-0.171	0.000	0.000	0.000	0.000
124	A	125	ASN	0	-0.052	-0.025	53.354	-0.127	-0.127	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.003	0.017	48.979	0.030	0.030	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.019	0.016	49.018	0.179	0.179	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.908	0.943	49.374	12.651	12.651	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.092	-0.036	50.234	-0.122	-0.122	0.000	0.000	0.000	0.000
129	A	130	TRP	0	0.055	-0.004	42.473	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.801	-0.919	49.272	-12.486	-12.486	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.800	-0.872	52.545	-11.921	-11.921	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.005	0.008	47.658	0.120	0.120	0.000	0.000	0.000	0.000
133	A	134	PRO	0	0.000	-0.009	51.486	0.033	0.033	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.024	0.004	53.662	0.156	0.156	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.057	0.015	52.258	0.088	0.088	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.716	-0.841	50.727	-12.671	-12.671	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.962	0.983	53.122	10.693	10.693	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.954	-0.979	56.641	-10.643	-10.643	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.055	-0.025	51.456	0.108	0.108	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.805	0.906	49.536	12.761	12.761	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.062	-0.022	54.946	0.083	0.083	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.890	0.943	55.863	11.200	11.200	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.016	0.004	54.093	-0.084	-0.084	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.839	0.923	50.120	12.452	12.452	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.040	0.014	46.556	0.132	0.132	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.005	-0.004	49.212	-0.051	-0.051	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.031	-0.015	43.095	-0.116	-0.116	0.000	0.000	0.000	0.000
148	A	149	MET	0	-0.021	0.009	41.623	0.189	0.189	0.000	0.000	0.000	0.000
149	A	150	PHE	0	0.047	0.009	38.089	-0.100	-0.100	0.000	0.000	0.000	0.000
150	A	151	ASN	0	0.015	0.012	31.597	0.351	0.351	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.004	-0.012	36.034	0.009	0.009	0.000	0.000	0.000	0.000
152	A	153	GLN	0	-0.044	-0.029	32.264	-0.270	-0.270	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.860	-0.932	28.639	-22.850	-22.850	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.037	-0.006	30.215	0.589	0.589	0.000	0.000	0.000	0.000
155	A	156	TYR	0	-0.017	-0.013	29.959	0.576	0.576	0.000	0.000	0.000	0.000
156	A	157	PHE	0	0.033	0.001	30.793	0.306	0.306	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.002	0.005	35.107	0.514	0.514	0.000	0.000	0.000	0.000
158	A	159	TRP	0	0.021	0.014	34.921	0.483	0.483	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.006	0.010	36.312	0.369	0.369	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.004	0.014	39.012	0.353	0.353	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.045	-0.016	37.950	0.336	0.336	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.067	0.023	38.474	0.272	0.272	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.034	0.004	40.605	0.213	0.213	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.851	-0.918	43.754	-12.838	-12.838	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.040	0.023	43.440	0.219	0.219	0.000	0.000	0.000	0.000
166	A	167	GLY	0	-0.012	0.025	40.693	-0.054	-0.054	0.000	0.000	0.000	0.000
167	A	168	TYR	0	-0.060	-0.049	37.542	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.004	0.003	32.331	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	170	PHE	0	0.009	-0.022	29.506	-0.060	-0.060	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.807	0.904	34.700	15.672	15.672	0.000	0.000	0.000	0.000
171	A	172	TYR	0	0.016	0.007	33.424	-0.029	-0.029	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.007	-0.013	36.883	0.562	0.562	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.009	-0.003	37.277	-0.358	-0.358	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.010	0.020	35.356	-0.161	-0.161	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.847	0.919	29.648	19.307	19.307	0.000	0.000	0.000	0.000
176	A	177	TYR	0	0.042	0.015	30.119	0.217	0.217	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.805	-0.899	32.961	-16.932	-16.932	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.027	-0.032	30.001	0.013	0.013	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.849	0.922	33.390	16.314	16.314	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.810	-0.851	36.593	-15.219	-15.219	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.002	0.000	34.378	-0.270	-0.270	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.039	0.025	36.951	0.510	0.510	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.018	-0.018	35.575	0.179	0.179	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.832	-0.934	38.971	-14.322	-14.322	0.000	0.000	0.000	0.000
185	A	186	ASN	0	-0.030	-0.009	42.236	0.589	0.589	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.035	-0.005	44.399	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.045	0.035	45.465	0.159	0.159	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.037	0.010	41.152	-0.036	-0.036	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.787	0.898	42.916	13.891	13.891	0.000	0.000	0.000	0.000
190	A	191	ALA	0	-0.007	0.017	45.613	0.100	0.100	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.041	0.019	44.228	0.134	0.134	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.007	-0.010	40.438	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.035	-0.035	43.733	0.056	0.056	0.000	0.000	0.000	0.000
194	A	195	PHE	0	0.009	0.010	47.356	0.149	0.149	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.013	0.004	40.503	0.064	0.064	0.000	0.000	0.000	0.000
196	A	197	VAL	0	0.015	0.004	43.869	0.007	0.007	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.820	-0.912	46.062	-12.522	-12.522	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.021	-0.008	46.437	0.268	0.268	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.042	-0.003	42.716	0.068	0.068	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.843	0.915	47.093	12.989	12.989	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.077	-0.042	50.141	0.386	0.386	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.919	0.965	49.249	12.884	12.884	0.000	0.000	0.000	0.000
203	A	204	HIS	0	-0.037	-0.032	49.431	0.127	0.127	0.000	0.000	0.000	0.000
204	A	205	MET	0	-0.022	-0.003	43.292	-0.225	-0.225	0.000	0.000	0.000	0.000
205	A	206	ASN	0	-0.009	-0.007	42.741	0.137	0.137	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.074	0.041	40.817	-0.302	-0.302	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.889	-0.943	38.164	-16.155	-16.155	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.085	-0.044	37.337	-0.269	-0.269	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.780	-0.867	32.943	-18.938	-18.938	0.000	0.000	0.000	0.000
210	A	211	TYR	0	-0.044	-0.026	31.573	0.314	0.314	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.047	-0.028	32.392	0.345	0.345	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.004	-0.007	34.258	0.507	0.507	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.016	0.001	37.208	0.499	0.499	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.857	-0.923	33.761	-18.642	-18.642	0.000	0.000	0.000	0.000
215	A	216	ALA	0	-0.010	-0.005	37.462	0.355	0.355	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.027	0.011	39.126	0.402	0.402	0.000	0.000	0.000	0.000
217	A	218	PHE	0	-0.032	-0.012	40.791	0.493	0.493	0.000	0.000	0.000	0.000
218	A	219	ASN	0	0.057	0.015	37.583	0.551	0.551	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.832	0.913	41.755	14.724	14.724	0.000	0.000	0.000	0.000
220	A	221	GLY	0	-0.001	0.013	44.360	0.370	0.370	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.891	-0.939	44.483	-13.786	-13.786	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.018	-0.021	43.549	0.240	0.240	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.002	0.000	46.716	-0.045	-0.045	0.000	0.000	0.000	0.000
224	A	225	MET	0	-0.027	-0.017	45.293	0.024	0.024	0.000	0.000	0.000	0.000
225	A	226	THR	0	0.000	-0.018	39.696	-0.279	-0.279	0.000	0.000	0.000	0.000
226	A	227	ILE	0	0.007	0.006	37.615	0.166	0.166	0.000	0.000	0.000	0.000
227	A	228	ASN	0	0.030	-0.008	33.957	-0.824	-0.824	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.051	0.020	32.694	0.370	0.370	0.000	0.000	0.000	0.000
229	A	230	PRO	0	-0.003	-0.004	31.980	0.067	0.067	0.000	0.000	0.000	0.000
230	A	231	TRP	0	0.041	0.030	29.405	0.117	0.117	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.022	-0.013	31.413	-0.030	-0.030	0.000	0.000	0.000	0.000
232	A	233	TRP	0	0.018	0.002	34.169	0.338	0.338	0.000	0.000	0.000	0.000
233	A	234	SER	0	0.055	0.012	33.265	0.519	0.519	0.000	0.000	0.000	0.000
234	A	235	ASN	0	-0.047	-0.030	32.409	0.211	0.211	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.031	0.000	36.278	0.441	0.441	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.808	-0.860	38.833	-15.908	-15.908	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.104	-0.046	36.992	0.216	0.216	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.064	-0.041	40.128	0.343	0.343	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.010	-0.021	42.507	0.141	0.141	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.046	-0.007	44.405	0.362	0.362	0.000	0.000	0.000	0.000
241	A	242	ASN	0	0.008	0.006	45.851	-0.406	-0.406	0.000	0.000	0.000	0.000
242	A	243	TYR	0	-0.043	-0.054	40.680	0.152	0.152	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.056	-0.023	45.815	0.209	0.209	0.000	0.000	0.000	0.000
244	A	245	VAL	0	0.014	0.006	39.774	-0.157	-0.157	0.000	0.000	0.000	0.000
245	A	246	THR	0	-0.025	-0.021	43.076	0.264	0.264	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.003	0.008	42.892	-0.318	-0.318	0.000	0.000	0.000	0.000
247	A	248	LEU	0	-0.009	-0.018	38.972	0.231	0.231	0.000	0.000	0.000	0.000
248	A	249	PRO	0	-0.006	0.009	43.606	0.233	0.233	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.041	-0.020	45.690	-0.188	-0.188	0.000	0.000	0.000	0.000
250	A	251	PHE	0	0.010	-0.006	46.853	0.077	0.077	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.828	0.890	48.802	12.546	12.546	0.000	0.000	0.000	0.000
252	A	253	GLY	0	-0.014	-0.004	51.720	0.102	0.102	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.038	-0.008	46.962	-0.156	-0.156	0.000	0.000	0.000	0.000
254	A	255	PRO	0	0.010	-0.005	44.291	-0.081	-0.081	0.000	0.000	0.000	0.000
255	A	256	SER	0	0.017	-0.007	41.569	-0.126	-0.126	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.841	0.933	39.271	14.578	14.578	0.000	0.000	0.000	0.000
257	A	258	PRO	0	0.003	0.004	35.333	-0.299	-0.299	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.011	-0.004	31.107	-0.038	-0.038	0.000	0.000	0.000	0.000
259	A	260	VAL	0	-0.020	-0.005	31.436	-0.265	-0.265	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.018	0.001	27.658	-0.429	-0.429	0.000	0.000	0.000	0.000
261	A	262	VAL	0	0.005	-0.005	24.988	0.644	0.644	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.030	0.019	22.360	-1.328	-1.328	0.000	0.000	0.000	0.000
263	A	264	SER	0	0.013	-0.034	20.419	0.733	0.733	0.000	0.000	0.000	0.000
264	A	265	ALA	0	-0.002	-0.002	16.877	-1.074	-1.074	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.035	0.018	14.695	0.696	0.696	0.000	0.000	0.000	0.000
266	A	267	ILE	0	0.009	0.003	9.588	-1.876	-1.876	0.000	0.000	0.000	0.000
267	A	268	ASN	0	-0.014	-0.013	5.681	1.793	1.793	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.019	0.005	6.998	-3.761	-3.761	0.000	0.000	0.000	0.000
272	A	273	ASN	0	0.015	-0.006	5.576	10.402	10.402	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.829	0.901	6.136	70.854	70.854	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.828	-0.921	10.281	-45.155	-45.155	0.000	0.000	0.000	0.000
275	A	276	LEU	0	0.047	0.023	11.191	2.250	2.250	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.000	-0.008	11.394	2.177	2.177	0.000	0.000	0.000	0.000
277	A	278	LYS	1	0.839	0.905	13.387	32.622	32.622	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.962	-0.979	15.929	-30.314	-30.314	0.000	0.000	0.000	0.000
279	A	280	PHE	0	0.000	-0.002	16.071	1.618	1.618	0.000	0.000	0.000	0.000
280	A	281	LEU	0	-0.020	-0.016	15.613	1.615	1.615	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.803	-0.870	19.030	-26.762	-26.762	0.000	0.000	0.000	0.000
282	A	283	ASN	0	-0.028	-0.020	21.228	1.974	1.974	0.000	0.000	0.000	0.000
283	A	284	TYR	0	-0.084	-0.052	21.046	0.604	0.604	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.020	0.000	20.235	0.944	0.944	0.000	0.000	0.000	0.000
285	A	286	LEU	0	-0.031	-0.017	22.024	0.954	0.954	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.015	-0.016	24.843	0.985	0.985	0.000	0.000	0.000	0.000
287	A	288	ASP	-1	-0.795	-0.886	27.728	-19.537	-19.537	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.899	-0.955	29.913	-19.661	-19.661	0.000	0.000	0.000	0.000
289	A	290	GLY	0	-0.036	-0.004	25.937	-0.306	-0.306	0.000	0.000	0.000	0.000
290	A	291	LEU	0	-0.016	-0.020	25.365	-0.629	-0.629	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.939	-0.966	27.876	-18.294	-18.294	0.000	0.000	0.000	0.000
292	A	293	ALA	0	-0.031	-0.013	26.928	0.193	0.193	0.000	0.000	0.000	0.000
293	A	294	VAL	0	-0.060	-0.028	24.141	-0.095	-0.095	0.000	0.000	0.000	0.000
294	A	295	ASN	0	0.055	0.023	27.145	0.042	0.042	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.932	0.969	30.539	18.852	18.852	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.862	-0.913	27.225	-22.927	-22.927	0.000	0.000	0.000	0.000
297	A	298	LYS	1	0.868	0.940	28.093	22.604	22.604	0.000	0.000	0.000	0.000
298	A	299	PRO	0	-0.024	0.004	29.865	-0.528	-0.528	0.000	0.000	0.000	0.000
299	A	300	LEU	0	0.021	-0.009	26.210	-0.405	-0.405	0.000	0.000	0.000	0.000
300	A	301	GLY	0	-0.026	-0.004	29.960	-0.263	-0.263	0.000	0.000	0.000	0.000
301	A	302	ALA	0	0.013	0.016	32.730	0.046	0.046	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.005	-0.016	29.431	-0.823	-0.823	0.000	0.000	0.000	0.000
303	A	304	ALA	0	-0.020	-0.024	26.743	0.499	0.499	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.023	-0.011	28.044	0.275	0.275	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.887	0.933	29.723	18.503	18.503	0.000	0.000	0.000	0.000
306	A	307	SER	0	-0.061	-0.058	32.366	0.343	0.343	0.000	0.000	0.000	0.000
307	A	308	TYR	0	0.053	0.027	30.891	0.220	0.220	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.785	-0.900	33.348	-17.688	-17.688	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.913	-0.941	35.022	-16.037	-16.037	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.876	-0.915	37.258	-14.837	-14.837	0.000	0.000	0.000	0.000
311	A	312	LEU	0	-0.007	-0.011	33.128	0.345	0.345	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.010	-0.002	37.510	0.307	0.307	0.000	0.000	0.000	0.000
313	A	314	LYS	1	0.743	0.871	39.526	15.364	15.364	0.000	0.000	0.000	0.000
314	A	315	ASP	-1	-0.800	-0.873	39.823	-15.538	-15.538	0.000	0.000	0.000	0.000
315	A	316	PRO	0	-0.004	-0.023	41.580	-0.137	-0.137	0.000	0.000	0.000	0.000
316	A	317	ARG	1	0.807	0.891	38.782	16.339	16.339	0.000	0.000	0.000	0.000
317	A	318	ILE	0	0.001	0.031	35.357	-0.287	-0.287	0.000	0.000	0.000	0.000
318	A	319	ALA	0	0.035	0.017	38.630	-0.116	-0.116	0.000	0.000	0.000	0.000
319	A	320	ALA	0	-0.008	-0.002	41.515	0.041	0.041	0.000	0.000	0.000	0.000
320	A	321	THR	0	-0.040	-0.033	34.758	-0.214	-0.214	0.000	0.000	0.000	0.000
321	A	322	MET	0	0.019	0.007	35.849	-0.430	-0.430	0.000	0.000	0.000	0.000
322	A	323	GLU	-1	-0.855	-0.930	38.589	-13.815	-13.815	0.000	0.000	0.000	0.000
323	A	324	ASN	0	-0.024	-0.021	38.767	0.406	0.406	0.000	0.000	0.000	0.000
324	A	325	ALA	0	-0.001	-0.011	35.316	-0.136	-0.136	0.000	0.000	0.000	0.000
325	A	326	GLN	0	-0.071	-0.035	36.966	-0.156	-0.156	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.818	0.916	39.746	14.313	14.313	0.000	0.000	0.000	0.000
327	A	328	GLY	0	-0.010	0.006	37.111	0.184	0.184	0.000	0.000	0.000	0.000
328	A	329	GLU	-1	-0.945	-0.963	34.690	-16.900	-16.900	0.000	0.000	0.000	0.000
329	A	330	ILE	0	-0.010	-0.007	29.569	-0.461	-0.461	0.000	0.000	0.000	0.000
330	A	331	MET	0	-0.050	0.004	26.538	0.186	0.186	0.000	0.000	0.000	0.000
331	A	332	PRO	0	0.026	0.015	28.125	-0.366	-0.366	0.000	0.000	0.000	0.000
332	A	333	ASN	0	-0.003	-0.012	22.871	-0.172	-0.172	0.000	0.000	0.000	0.000
333	A	334	ILE	0	-0.027	-0.003	22.936	-1.091	-1.091	0.000	0.000	0.000	0.000
334	A	335	PRO	0	0.040	0.011	21.226	0.127	0.127	0.000	0.000	0.000	0.000
335	A	336	GLN	0	0.006	0.000	22.907	-0.457	-0.457	0.000	0.000	0.000	0.000
336	A	337	MET	0	0.033	0.026	25.139	0.979	0.979	0.000	0.000	0.000	0.000
337	A	338	SER	0	-0.007	0.001	22.401	-0.181	-0.181	0.000	0.000	0.000	0.000
338	A	339	ALA	0	-0.038	-0.016	24.472	0.240	0.240	0.000	0.000	0.000	0.000
339	A	340	PHE	0	0.018	0.012	27.211	0.707	0.707	0.000	0.000	0.000	0.000
340	A	341	TRP	0	0.025	0.000	25.823	1.261	1.261	0.000	0.000	0.000	0.000
341	A	342	TYR	0	-0.027	-0.046	22.273	0.535	0.535	0.000	0.000	0.000	0.000
342	A	343	ALA	0	-0.042	-0.002	28.802	0.598	0.598	0.000	0.000	0.000	0.000
343	A	344	VAL	0	0.034	0.007	32.139	0.625	0.625	0.000	0.000	0.000	0.000
344	A	345	ARG	1	0.912	0.957	29.162	21.770	21.770	0.000	0.000	0.000	0.000
345	A	346	THR	0	-0.046	-0.025	31.946	0.371	0.371	0.000	0.000	0.000	0.000
346	A	347	ALA	0	-0.010	-0.001	34.198	0.508	0.508	0.000	0.000	0.000	0.000
347	A	348	VAL	0	0.014	0.005	36.241	0.552	0.552	0.000	0.000	0.000	0.000
348	A	349	ILE	0	0.032	0.025	32.878	0.456	0.456	0.000	0.000	0.000	0.000
349	A	350	ASN	0	-0.042	-0.025	37.193	0.318	0.318	0.000	0.000	0.000	0.000
350	A	351	ALA	0	-0.015	0.002	39.391	0.432	0.432	0.000	0.000	0.000	0.000
351	A	352	ALA	0	0.002	-0.003	39.969	0.417	0.417	0.000	0.000	0.000	0.000
352	A	353	SER	0	-0.049	-0.050	39.852	0.329	0.329	0.000	0.000	0.000	0.000
353	A	354	GLY	0	-0.018	-0.003	42.078	0.240	0.240	0.000	0.000	0.000	0.000
354	A	355	ARG	1	0.904	0.968	36.910	16.620	16.620	0.000	0.000	0.000	0.000
355	A	356	GLN	0	-0.031	-0.016	40.111	-0.344	-0.344	0.000	0.000	0.000	0.000
356	A	357	THR	0	0.045	0.021	44.025	-0.011	-0.011	0.000	0.000	0.000	0.000
357	A	358	VAL	0	0.064	0.020	44.074	-0.312	-0.312	0.000	0.000	0.000	0.000
358	A	359	ASP	-1	-0.856	-0.933	43.773	-13.623	-13.623	0.000	0.000	0.000	0.000
359	A	360	ALA	0	-0.025	-0.012	44.319	-0.213	-0.213	0.000	0.000	0.000	0.000
360	A	361	ALA	0	-0.030	-0.003	40.372	-0.349	-0.349	0.000	0.000	0.000	0.000
361	A	362	LEU	0	0.002	0.005	39.448	-0.505	-0.505	0.000	0.000	0.000	0.000
362	A	363	ALA	0	0.070	0.040	39.754	-0.358	-0.358	0.000	0.000	0.000	0.000
363	A	364	ALA	0	-0.011	0.007	38.400	-0.255	-0.255	0.000	0.000	0.000	0.000
364	A	365	ALA	0	-0.008	-0.007	35.505	-0.498	-0.498	0.000	0.000	0.000	0.000
365	A	366	GLN	0	0.026	-0.011	35.244	-0.620	-0.620	0.000	0.000	0.000	0.000
366	A	367	THR	0	-0.035	-0.024	36.434	-0.209	-0.209	0.000	0.000	0.000	0.000
367	A	368	ASN	0	-0.034	-0.027	32.861	-0.222	-0.222	0.000	0.000	0.000	0.000
368	A	369	ALA	0	0.017	0.011	31.355	-0.688	-0.688	0.000	0.000	0.000	0.000
369	A	370	ALA	0	0.048	0.029	31.552	-0.520	-0.520	0.000	0.000	0.000	0.000
370	A	371	ARG	1	0.852	0.920	30.878	19.209	19.209	0.000	0.000	0.000	0.000
371	A	372	ALA	0	0.005	-0.002	27.791	-0.459	-0.459	0.000	0.000	0.000	0.000
372	A	373	ALA	0	0.016	0.007	27.665	-0.877	-0.877	0.000	0.000	0.000	0.000
373	A	374	ALA	0	0.016	0.002	28.765	-0.383	-0.383	0.000	0.000	0.000	0.000
374	A	375	LEU	0	-0.001	0.001	25.965	-0.218	-0.218	0.000	0.000	0.000	0.000
375	A	376	CYS	0	-0.007	0.010	23.873	-0.847	-0.847	0.000	0.000	0.000	0.000
376	A	377	ARG	1	0.801	0.890	24.945	18.318	18.318	0.000	0.000	0.000	0.000
377	A	378	LEU	0	-0.007	-0.005	27.181	-0.116	-0.116	0.000	0.000	0.000	0.000
378	A	379	SER	0	-0.015	-0.037	22.684	-0.237	-0.237	0.000	0.000	0.000	0.000
379	A	380	THR	0	0.010	0.007	22.210	-0.164	-0.164	0.000	0.000	0.000	0.000
380	A	381	TYR	0	-0.041	-0.050	23.824	0.047	0.047	0.000	0.000	0.000	0.000
381	A	382	LEU	0	-0.058	-0.028	25.237	0.370	0.370	0.000	0.000	0.000	0.000
382	A	383	GLU	-1	-0.937	-0.980	19.600	-29.711	-29.711	0.000	0.000	0.000	0.000
383	A	384	GLU	-1	-0.801	-0.848	21.486	-23.894	-23.894	0.000	0.000	0.000	0.000
384	A	385	LEU	0	-0.047	-0.002	24.075	1.000	1.000	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.877	-0.936	23.657	-22.998	-22.998	0.000	0.000	0.000	0.000
386	A	387	ALA	0	-0.009	-0.021	22.190	0.462	0.462	0.000	0.000	0.000	0.000
387	A	388	VAL	0	-0.052	-0.033	24.201	0.484	0.484	0.000	0.000	0.000	0.000
388	A	389	GLU	-1	-0.743	-0.859	27.751	-20.206	-20.206	0.000	0.000	0.000	0.000
389	A	390	LEU	0	0.054	0.025	23.822	0.670	0.670	0.000	0.000	0.000	0.000
390	A	391	LYS	1	0.946	0.969	25.673	22.949	22.949	0.000	0.000	0.000	0.000
391	A	392	LYS	1	0.947	0.971	29.349	17.942	17.942	0.000	0.000	0.000	0.000
392	A	393	PHE	0	0.048	0.031	30.081	0.558	0.558	0.000	0.000	0.000	0.000
393	A	394	LYS	1	0.826	0.899	25.168	23.823	23.823	0.000	0.000	0.000	0.000
394	A	395	LEU	0	-0.054	-0.029	31.827	0.498	0.498	0.000	0.000	0.000	0.000
395	A	396	TYR	0	-0.029	-0.010	34.915	0.708	0.708	0.000	0.000	0.000	0.000
396	A	397	LEU	0	0.044	0.034	33.691	0.502	0.502	0.000	0.000	0.000	0.000
397	A	398	GLY	0	-0.017	0.013	35.830	0.216	0.216	0.000	0.000	0.000	0.000
398	A	399	THR	0	-0.150	-0.104	37.205	0.574	0.574	0.000	0.000	0.000	0.000
399	A	400	ALA	0	0.000	0.010	38.981	0.457	0.457	0.000	0.000	0.000	0.000
400	A	401	THR	0	-0.060	-0.045	40.932	-0.097	-0.097	0.000	0.000	0.000	0.000
401	A	402	GLU	-1	-0.800	-0.905	41.618	-14.672	-14.672	0.000	0.000	0.000	0.000
402	A	403	LEU	0	-0.055	-0.025	44.519	0.279	0.279	0.000	0.000	0.000	0.000
403	A	404	GLY	0	-0.001	0.000	47.016	-0.074	-0.074	0.000	0.000	0.000	0.000
404	A	405	GLU	-1	-0.878	-0.936	40.945	-15.889	-15.889	0.000	0.000	0.000	0.000
405	A	406	GLY	0	-0.006	0.000	42.803	0.198	0.198	0.000	0.000	0.000	0.000
406	A	407	LYS	1	0.947	0.970	39.984	14.399	14.399	0.000	0.000	0.000	0.000
407	A	408	ILE	0	0.026	0.019	33.457	-0.087	-0.087	0.000	0.000	0.000	0.000
408	A	409	PRO	0	0.012	0.002	35.132	0.105	0.105	0.000	0.000	0.000	0.000
409	A	410	TRP	0	0.060	0.017	30.710	-0.524	-0.524	0.000	0.000	0.000	0.000
410	A	411	GLY	0	0.003	-0.004	31.532	-0.592	-0.592	0.000	0.000	0.000	0.000
411	A	412	SER	0	-0.014	-0.003	30.144	-0.400	-0.400	0.000	0.000	0.000	0.000
412	A	413	MET	0	0.036	0.019	29.017	-0.694	-0.694	0.000	0.000	0.000	0.000
413	A	414	GLU	-1	-0.904	-0.933	27.636	-22.825	-22.825	0.000	0.000	0.000	0.000
414	A	415	LYS	1	0.861	0.896	23.749	23.064	23.064	0.000	0.000	0.000	0.000
415	A	416	ALA	0	0.026	0.044	23.144	-1.163	-1.163	0.000	0.000	0.000	0.000
416	A	417	GLY	0	0.055	0.028	21.075	0.129	0.129	0.000	0.000	0.000	0.000
417	A	418	PRO	0	0.033	0.007	20.332	0.978	0.978	0.000	0.000	0.000	0.000
418	A	419	LEU	0	0.062	0.031	20.526	1.008	1.008	0.000	0.000	0.000	0.000
419	A	420	GLU	-1	-0.919	-0.954	23.326	-23.398	-23.398	0.000	0.000	0.000	0.000
420	A	421	MET	0	-0.018	-0.006	25.254	1.239	1.239	0.000	0.000	0.000	0.000
421	A	422	ALA	0	0.027	0.018	26.400	1.005	1.005	0.000	0.000	0.000	0.000
422	A	423	GLN	0	0.061	0.038	26.931	1.642	1.642	0.000	0.000	0.000	0.000
423	A	424	LEU	0	-0.014	-0.004	28.782	0.977	0.977	0.000	0.000	0.000	0.000
424	A	425	LEU	0	-0.011	-0.004	30.972	0.824	0.824	0.000	0.000	0.000	0.000
425	A	426	ILE	0	0.000	0.005	30.215	0.696	0.696	0.000	0.000	0.000	0.000
426	A	427	THR	0	-0.098	-0.069	31.841	0.428	0.428	0.000	0.000	0.000	0.000
427	A	428	HIS	1	0.751	0.903	34.517	16.704	16.704	0.000	0.000	0.000	0.000
428	A	429	PHE	0	0.080	0.031	36.137	0.226	0.226	0.000	0.000	0.000	0.000
429	A	430	GLY	0	0.047	0.044	36.991	0.368	0.368	0.000	0.000	0.000	0.000
430	A	431	PRO	0	-0.024	-0.039	34.353	-0.170	-0.170	0.000	0.000	0.000	0.000
431	A	432	GLU	-1	-0.891	-0.941	35.632	-15.086	-15.086	0.000	0.000	0.000	0.000
432	A	433	GLU	-1	-0.844	-0.930	38.369	-15.204	-15.204	0.000	0.000	0.000	0.000
433	A	434	ALA	0	-0.020	-0.004	33.762	-0.096	-0.096	0.000	0.000	0.000	0.000
434	A	435	TRP	0	-0.043	-0.028	30.942	-0.525	-0.525	0.000	0.000	0.000	0.000
435	A	436	ARG	1	0.885	0.943	35.286	14.861	14.861	0.000	0.000	0.000	0.000
436	A	437	LEU	0	0.017	0.011	37.049	0.061	0.061	0.000	0.000	0.000	0.000
437	A	438	ALA	0	-0.034	0.000	32.347	-0.073	-0.073	0.000	0.000	0.000	0.000
438	A	439	LEU	0	0.032	0.019	34.303	-0.049	-0.049	0.000	0.000	0.000	0.000
439	A	440	SER	0	-0.033	-0.017	36.061	0.143	0.143	0.000	0.000	0.000	0.000
440	A	441	THR	0	-0.060	-0.047	34.199	0.309	0.309	0.000	0.000	0.000	0.000
441	A	442	PHE	0	0.015	-0.011	30.050	-0.171	-0.171	0.000	0.000	0.000	0.000
442	A	443	GLU	-1	-0.845	-0.922	34.093	-15.922	-15.922	0.000	0.000	0.000	0.000
443	A	444	ARG	1	0.891	0.950	37.451	15.484	15.484	0.000	0.000	0.000	0.000
444	A	445	ILE	0	-0.089	-0.042	31.075	0.142	0.142	0.000	0.000	0.000	0.000
445	A	446	ASN	0	-0.043	-0.015	33.607	-0.055	-0.055	0.000	0.000	0.000	0.000
446	A	447	ARG	1	0.774	0.851	26.790	20.930	20.930	0.000	0.000	0.000	0.000
447	A	448	LYS	1	0.907	0.939	33.132	16.454	16.454	0.000	0.000	0.000	0.000
448	A	449	ASP	-1	-0.852	-0.894	30.218	-19.467	-19.467	0.000	0.000	0.000	0.000
449	A	450	LEU	0	-0.006	0.001	28.115	-0.006	-0.006	0.000	0.000	0.000	0.000
450	A	451	TRP	0	0.028	0.019	32.109	0.104	0.104	0.000	0.000	0.000	0.000
451	A	452	GLU	-1	-0.810	-0.908	35.620	-16.338	-16.338	0.000	0.000	0.000	0.000
452	A	453	ARG	1	0.700	0.810	26.588	21.870	21.870	0.000	0.000	0.000	0.000
453	A	454	GLY	0	0.044	0.018	33.559	-0.009	-0.009	0.000	0.000	0.000	0.000
454	A	455	GLN	0	0.006	-0.012	34.266	0.225	0.225	0.000	0.000	0.000	0.000
455	A	456	ARG	1	0.905	0.962	33.021	17.763	17.763	0.000	0.000	0.000	0.000
456	A	457	GLU	-1	-0.846	-0.901	30.535	-19.933	-19.933	0.000	0.000	0.000	0.000
457	A	458	ASP	-1	-0.740	-0.831	35.397	-17.167	-17.167	0.000	0.000	0.000	0.000
458	A	459	LEU	0	-0.043	-0.005	38.104	0.440	0.440	0.000	0.000	0.000	0.000
459	A	460	VAL	0	0.005	0.001	40.876	-0.034	-0.034	0.000	0.000	0.000	0.000
460	A	461	ARG	0	-0.029	-0.006	42.901	-0.416	-0.416	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:2:LYS)