FMO DATABASE

FMODB ID: 5GQMZ

Calculation Name: 2OQX-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid | s,s-(2-hydroxyethyl)thiocysteine | magnesium ion | chloride ion

Ligand 3-letter code: EPE | CME | MG | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OQX

Chain ID: A

ChEMBL ID:

UniProt ID: P0A853

Base Structure: X-ray

Registration Date: 2025-10-06

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	467
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8985148.504618
FMO2-HF: Nuclear repulsion	8800165.801994
FMO2-HF: Total energy	-184982.702624
FMO2-MP2: Total energy	-185516.589887

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:5:LYS)

Summations of interaction energy for fragment #1(A:5: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.
-298.365	-291.44	1.25	-3.371	-4.801	-0.03

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.818 / q_NPA : 1.903

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	7	LEU	0	-0.024	-0.009	2.688	-21.001	-16.378	0.873	-2.437	-3.059	-0.024
4	A	8	PRO	0	0.021	0.015	4.270	4.528	4.714	-0.001	-0.017	-0.168	0.000
332	A	336	ALA	0	-0.004	0.004	4.387	-3.172	-3.051	-0.001	-0.029	-0.090	0.000
333	A	337	GLN	0	-0.073	-0.048	4.757	-7.317	-7.278	-0.001	-0.012	-0.026	0.000
336	A	340	TYR	0	-0.064	-0.059	2.432	-9.476	-8.030	0.381	-0.679	-1.147	-0.005
337	A	341	LEU	0	0.010	0.004	4.105	5.188	5.344	-0.001	-0.040	-0.115	0.000
339	A	343	ASP	-1	-0.917	-0.961	3.915	-87.734	-87.380	0.000	-0.157	-0.196	-0.001
5	A	9	GLU	-1	-0.775	-0.877	6.733	-54.812	-54.812	0.000	0.000	0.000	0.000
6	A	10	PRO	0	-0.037	0.009	10.202	2.326	2.326	0.000	0.000	0.000	0.000
7	A	11	PHE	0	-0.013	-0.021	12.198	3.602	3.602	0.000	0.000	0.000	0.000
8	A	12	ARG	1	0.938	0.974	14.672	28.719	28.719	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.098	0.048	15.331	1.505	1.505	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.812	0.897	18.629	27.673	27.673	0.000	0.000	0.000	0.000
11	A	15	VAL	0	0.032	0.017	22.487	0.981	0.981	0.000	0.000	0.000	0.000
12	A	16	ILE	0	-0.012	-0.008	20.874	-1.333	-1.333	0.000	0.000	0.000	0.000
13	A	17	GLU	-1	-0.884	-0.933	23.445	-22.479	-22.479	0.000	0.000	0.000	0.000
14	A	18	PRO	0	-0.071	-0.046	24.392	-0.862	-0.862	0.000	0.000	0.000	0.000
15	A	19	VAL	0	0.050	0.048	23.580	0.718	0.718	0.000	0.000	0.000	0.000
16	A	20	LYS	1	0.801	0.905	25.330	19.142	19.142	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.896	0.956	21.421	26.953	26.953	0.000	0.000	0.000	0.000
18	A	22	THR	0	0.059	0.048	26.595	0.577	0.577	0.000	0.000	0.000	0.000
19	A	23	THR	0	0.014	-0.005	27.725	-0.612	-0.612	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.867	0.929	26.859	21.563	21.563	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.028	0.008	29.808	0.127	0.127	0.000	0.000	0.000	0.000
22	A	26	TYR	0	-0.032	-0.037	31.211	0.398	0.398	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.836	0.921	25.752	23.500	23.500	0.000	0.000	0.000	0.000
24	A	28	GLU	-1	-0.773	-0.885	30.605	-19.573	-19.573	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.919	-0.971	32.724	-16.023	-16.023	0.000	0.000	0.000	0.000
26	A	30	ALA	0	-0.016	0.004	31.598	0.366	0.366	0.000	0.000	0.000	0.000
27	A	31	ILE	0	0.012	0.009	29.626	0.224	0.224	0.000	0.000	0.000	0.000
28	A	32	ILE	0	0.014	0.009	32.466	0.373	0.373	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.885	0.949	36.103	16.797	16.797	0.000	0.000	0.000	0.000
30	A	34	SER	0	-0.016	-0.020	33.143	0.392	0.392	0.000	0.000	0.000	0.000
31	A	35	GLY	0	-0.051	-0.027	34.961	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	36	MET	0	0.006	-0.007	31.713	0.048	0.048	0.000	0.000	0.000	0.000
33	A	37	ASN	0	0.046	-0.010	31.231	-0.963	-0.963	0.000	0.000	0.000	0.000
34	A	38	PRO	0	0.061	0.019	26.754	0.200	0.200	0.000	0.000	0.000	0.000
35	A	39	PHE	0	-0.027	-0.017	27.910	-0.459	-0.459	0.000	0.000	0.000	0.000
36	A	40	LEU	0	-0.075	-0.027	30.464	0.321	0.321	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.033	0.016	28.011	0.292	0.292	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.854	-0.920	30.683	-18.232	-18.232	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.018	-0.033	27.429	-0.642	-0.642	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.891	-0.934	27.456	-19.821	-19.821	0.000	0.000	0.000	0.000
41	A	45	ASP	-1	-0.821	-0.893	28.459	-19.784	-19.784	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.053	-0.001	23.182	-0.272	-0.272	0.000	0.000	0.000	0.000
43	A	47	PHE	0	-0.028	-0.011	19.025	-0.242	-0.242	0.000	0.000	0.000	0.000
44	A	48	ILE	0	-0.024	-0.022	16.241	-1.190	-1.190	0.000	0.000	0.000	0.000
45	A	49	ASP	-1	-0.756	-0.864	19.913	-24.207	-24.207	0.000	0.000	0.000	0.000
46	A	50	LEU	0	-0.014	-0.004	15.652	-0.939	-0.939	0.000	0.000	0.000	0.000
47	A	51	LEU	0	-0.005	0.022	19.088	-0.120	-0.120	0.000	0.000	0.000	0.000
48	A	52	THR	0	0.018	-0.016	21.346	0.213	0.213	0.000	0.000	0.000	0.000
49	A	53	ASP	-1	-0.686	-0.783	17.976	-30.154	-30.154	0.000	0.000	0.000	0.000
50	A	54	SER	0	-0.067	-0.042	19.979	0.104	0.104	0.000	0.000	0.000	0.000
51	A	55	GLY	0	-0.004	0.004	23.450	0.846	0.846	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.023	-0.036	21.490	0.358	0.358	0.000	0.000	0.000	0.000
53	A	57	GLY	0	0.010	0.019	20.259	-0.817	-0.817	0.000	0.000	0.000	0.000
54	A	58	ALA	0	-0.002	0.008	19.617	1.427	1.427	0.000	0.000	0.000	0.000
55	A	59	VAL	0	-0.005	-0.003	21.418	-0.142	-0.142	0.000	0.000	0.000	0.000
56	A	60	THR	0	-0.007	-0.037	20.932	-0.168	-0.168	0.000	0.000	0.000	0.000
57	A	61	GLN	0	0.022	-0.012	23.166	1.028	1.028	0.000	0.000	0.000	0.000
58	A	62	SER	0	0.006	0.008	25.561	1.040	1.040	0.000	0.000	0.000	0.000
59	A	63	MET	0	-0.027	0.015	24.585	0.560	0.560	0.000	0.000	0.000	0.000
60	A	64	GLN	0	-0.008	-0.004	27.359	0.289	0.289	0.000	0.000	0.000	0.000
61	A	65	ALA	0	-0.002	-0.012	29.094	0.753	0.753	0.000	0.000	0.000	0.000
62	A	66	ALA	0	-0.028	-0.011	30.917	0.736	0.736	0.000	0.000	0.000	0.000
63	A	67	MET	0	0.003	0.021	31.749	0.345	0.345	0.000	0.000	0.000	0.000
64	A	68	MET	0	-0.030	-0.017	34.273	0.510	0.510	0.000	0.000	0.000	0.000
65	A	69	ARG	1	0.854	0.921	32.783	18.695	18.695	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.028	0.029	37.838	0.178	0.178	0.000	0.000	0.000	0.000
67	A	71	ASP	-1	-0.874	-0.924	39.257	-14.047	-14.047	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.762	-0.879	40.807	-15.908	-15.908	0.000	0.000	0.000	0.000
69	A	73	ALA	0	-0.030	0.001	43.922	0.282	0.282	0.000	0.000	0.000	0.000
70	A	74	TYR	0	0.009	-0.004	45.502	-0.245	-0.245	0.000	0.000	0.000	0.000
71	A	75	SER	0	-0.052	-0.030	46.542	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.018	0.000	46.789	0.142	0.142	0.000	0.000	0.000	0.000
73	A	77	SER	0	-0.011	-0.004	42.125	-0.168	-0.168	0.000	0.000	0.000	0.000
74	A	78	ARG	1	0.883	0.915	39.490	15.313	15.313	0.000	0.000	0.000	0.000
75	A	79	SER	0	-0.026	-0.040	37.825	-0.220	-0.220	0.000	0.000	0.000	0.000
76	A	80	TYR	0	-0.070	-0.039	37.464	-0.366	-0.366	0.000	0.000	0.000	0.000
77	A	81	TYR	0	0.008	-0.004	38.521	-0.245	-0.245	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.016	0.016	35.450	-0.238	-0.238	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.011	-0.005	32.239	-0.487	-0.487	0.000	0.000	0.000	0.000
80	A	84	ALA	0	0.010	0.000	34.067	-0.425	-0.425	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.813	-0.884	35.640	-17.033	-17.033	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.027	-0.035	30.549	-0.141	-0.141	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.019	-0.011	31.347	-0.593	-0.593	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.903	0.957	32.458	16.222	16.222	0.000	0.000	0.000	0.000
85	A	89	ASN	0	-0.062	-0.051	32.123	0.205	0.205	0.000	0.000	0.000	0.000
86	A	90	ILE	0	-0.057	-0.012	26.619	-0.405	-0.405	0.000	0.000	0.000	0.000
87	A	91	PHE	0	-0.013	-0.018	26.100	-0.205	-0.205	0.000	0.000	0.000	0.000
88	A	92	GLY	0	-0.040	-0.014	30.271	0.198	0.198	0.000	0.000	0.000	0.000
89	A	93	TYR	0	-0.105	-0.054	32.452	0.496	0.496	0.000	0.000	0.000	0.000
90	A	94	GLN	0	0.003	-0.007	35.574	-0.178	-0.178	0.000	0.000	0.000	0.000
91	A	95	TYR	0	-0.064	-0.038	38.588	0.240	0.240	0.000	0.000	0.000	0.000
92	A	96	THR	0	0.064	-0.001	35.669	-0.589	-0.589	0.000	0.000	0.000	0.000
93	A	97	ILE	0	0.008	0.008	37.209	0.489	0.489	0.000	0.000	0.000	0.000
94	A	98	PRO	0	0.006	-0.002	35.316	-0.415	-0.415	0.000	0.000	0.000	0.000
95	A	99	THR	0	-0.041	-0.021	34.269	0.294	0.294	0.000	0.000	0.000	0.000
96	A	100	HIS	0	0.052	0.032	34.993	-0.383	-0.383	0.000	0.000	0.000	0.000
97	A	101	GLN	0	0.042	0.034	36.051	-0.590	-0.590	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.001	-0.001	32.299	-0.245	-0.245	0.000	0.000	0.000	0.000
99	A	103	ARG	1	0.678	0.774	26.712	20.207	20.207	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.052	0.041	31.201	-0.184	-0.184	0.000	0.000	0.000	0.000
101	A	105	ALA	0	-0.002	-0.010	33.095	0.292	0.292	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.693	-0.806	31.927	-18.430	-18.430	0.000	0.000	0.000	0.000
103	A	107	GLN	0	0.010	-0.002	36.250	0.047	0.047	0.000	0.000	0.000	0.000
104	A	108	ILE	0	-0.049	-0.002	39.323	0.372	0.372	0.000	0.000	0.000	0.000
105	A	109	TYR	0	0.093	0.014	33.830	0.177	0.177	0.000	0.000	0.000	0.000
106	A	110	ILE	0	-0.032	0.009	36.160	0.193	0.193	0.000	0.000	0.000	0.000
107	A	111	PRO	0	0.016	0.009	40.256	0.231	0.231	0.000	0.000	0.000	0.000
108	A	112	VAL	0	-0.029	-0.007	42.832	0.309	0.309	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.006	-0.010	38.642	0.244	0.244	0.000	0.000	0.000	0.000
110	A	114	ILE	0	-0.006	-0.006	42.134	0.192	0.192	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.856	0.930	44.829	12.804	12.804	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.878	0.927	44.404	13.758	13.758	0.000	0.000	0.000	0.000
113	A	117	ARG	1	0.802	0.892	43.928	14.234	14.234	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.833	-0.879	47.407	-12.005	-12.005	0.000	0.000	0.000	0.000
115	A	119	GLN	0	-0.028	-0.035	50.359	0.265	0.265	0.000	0.000	0.000	0.000
116	A	120	GLU	-1	-0.879	-0.918	47.958	-12.852	-12.852	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.819	0.907	46.411	13.277	13.277	0.000	0.000	0.000	0.000
118	A	122	GLY	0	-0.005	0.018	51.003	0.033	0.033	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.062	-0.021	45.118	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	124	ASP	-1	-0.758	-0.837	49.398	-11.736	-11.736	0.000	0.000	0.000	0.000
121	A	125	ARG	1	0.874	0.869	47.664	12.404	12.404	0.000	0.000	0.000	0.000
122	A	126	SER	0	-0.118	-0.079	47.984	-0.147	-0.147	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.827	0.887	47.390	11.887	11.887	0.000	0.000	0.000	0.000
124	A	128	MET	0	-0.045	0.025	44.061	-0.222	-0.222	0.000	0.000	0.000	0.000
125	A	129	VAL	0	-0.006	-0.014	38.800	-0.169	-0.169	0.000	0.000	0.000	0.000
126	A	130	ALA	0	0.022	0.024	36.988	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	131	PHE	0	0.006	-0.006	34.454	-0.254	-0.254	0.000	0.000	0.000	0.000
128	A	132	SER	0	0.013	-0.007	29.469	-0.295	-0.295	0.000	0.000	0.000	0.000
129	A	133	ASN	0	-0.035	0.007	24.392	0.834	0.834	0.000	0.000	0.000	0.000
130	A	134	TYR	0	-0.017	-0.040	25.445	-0.259	-0.259	0.000	0.000	0.000	0.000
131	A	135	PHE	0	0.004	0.022	27.173	-0.425	-0.425	0.000	0.000	0.000	0.000
132	A	136	PHE	0	0.002	-0.009	22.921	-0.699	-0.699	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.871	-0.934	28.456	-20.175	-20.175	0.000	0.000	0.000	0.000
134	A	138	THR	0	-0.062	-0.054	30.690	0.412	0.412	0.000	0.000	0.000	0.000
135	A	139	THR	0	-0.001	-0.005	30.990	0.404	0.404	0.000	0.000	0.000	0.000
136	A	140	GLN	0	-0.030	0.002	32.720	0.107	0.107	0.000	0.000	0.000	0.000
137	A	141	GLY	0	0.015	0.007	34.505	0.547	0.547	0.000	0.000	0.000	0.000
138	A	142	HIS	0	-0.019	-0.038	35.139	0.850	0.850	0.000	0.000	0.000	0.000
139	A	143	SER	0	0.003	0.004	36.240	0.459	0.459	0.000	0.000	0.000	0.000
140	A	144	GLN	0	0.028	0.021	37.437	0.140	0.140	0.000	0.000	0.000	0.000
141	A	145	ILE	0	-0.044	-0.016	40.466	0.395	0.395	0.000	0.000	0.000	0.000
142	A	146	ASN	0	-0.066	-0.045	41.469	0.614	0.614	0.000	0.000	0.000	0.000
143	A	147	GLY	0	-0.001	0.006	43.868	0.268	0.268	0.000	0.000	0.000	0.000
144	A	148	CYS	0	-0.056	-0.021	40.258	0.146	0.146	0.000	0.000	0.000	0.000
145	A	149	THR	0	-0.013	0.001	39.602	-0.312	-0.312	0.000	0.000	0.000	0.000
146	A	150	VAL	0	0.016	0.005	34.679	-0.071	-0.071	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.776	0.847	34.940	15.311	15.311	0.000	0.000	0.000	0.000
148	A	152	ASN	0	0.037	0.028	29.340	-0.169	-0.169	0.000	0.000	0.000	0.000
149	A	153	VAL	0	0.020	0.008	31.043	0.077	0.077	0.000	0.000	0.000	0.000
150	A	154	TYR	0	0.042	0.020	25.509	-0.257	-0.257	0.000	0.000	0.000	0.000
151	A	155	ILE	0	-0.051	-0.013	22.208	0.614	0.614	0.000	0.000	0.000	0.000
152	A	156	LYS	1	0.974	0.978	25.558	18.902	18.902	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.818	-0.922	21.671	-23.119	-23.119	0.000	0.000	0.000	0.000
154	A	158	ALA	0	-0.039	0.007	21.169	-1.383	-1.383	0.000	0.000	0.000	0.000
155	A	159	PHE	0	0.007	-0.024	20.298	-1.413	-1.413	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.880	-0.918	21.736	-25.070	-25.070	0.000	0.000	0.000	0.000
157	A	161	THR	0	0.001	-0.004	17.245	-1.135	-1.135	0.000	0.000	0.000	0.000
158	A	162	GLY	0	0.018	0.013	17.000	0.881	0.881	0.000	0.000	0.000	0.000
159	A	163	VAL	0	-0.012	0.008	18.045	-0.256	-0.256	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.936	0.962	13.367	36.379	36.379	0.000	0.000	0.000	0.000
161	A	165	TYR	0	0.037	-0.005	16.323	1.246	1.246	0.000	0.000	0.000	0.000
162	A	166	ASP	-1	-0.899	-0.932	14.869	-36.556	-36.556	0.000	0.000	0.000	0.000
163	A	167	PHE	0	-0.008	-0.012	16.129	-1.236	-1.236	0.000	0.000	0.000	0.000
164	A	168	LYS	1	0.844	0.922	16.514	31.812	31.812	0.000	0.000	0.000	0.000
165	A	169	GLY	0	0.015	0.018	19.751	0.971	0.971	0.000	0.000	0.000	0.000
166	A	170	ASN	0	0.053	0.012	21.492	0.809	0.809	0.000	0.000	0.000	0.000
167	A	171	PHE	0	0.034	0.006	24.168	0.216	0.216	0.000	0.000	0.000	0.000
168	A	172	ASP	-1	-0.855	-0.940	27.954	-18.697	-18.697	0.000	0.000	0.000	0.000
169	A	173	LEU	0	-0.026	-0.017	29.632	0.503	0.503	0.000	0.000	0.000	0.000
170	A	174	GLU	-1	-0.866	-0.932	32.318	-16.430	-16.430	0.000	0.000	0.000	0.000
171	A	175	GLY	0	-0.051	-0.034	33.640	0.568	0.568	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.043	-0.023	32.886	0.336	0.336	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.777	-0.859	35.303	-14.834	-14.834	0.000	0.000	0.000	0.000
174	A	178	ARG	1	0.948	0.975	35.078	16.819	16.819	0.000	0.000	0.000	0.000
175	A	179	GLY	0	0.014	0.011	38.303	0.355	0.355	0.000	0.000	0.000	0.000
176	A	180	ILE	0	-0.014	-0.020	37.650	0.298	0.298	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.987	-0.985	41.138	-13.431	-13.431	0.000	0.000	0.000	0.000
178	A	182	GLU	-1	-0.868	-0.892	41.765	-14.245	-14.245	0.000	0.000	0.000	0.000
179	A	183	VAL	0	-0.026	-0.006	41.598	0.267	0.267	0.000	0.000	0.000	0.000
180	A	184	GLY	0	0.065	0.049	44.609	0.346	0.346	0.000	0.000	0.000	0.000
181	A	185	PRO	0	0.034	0.005	43.947	-0.100	-0.100	0.000	0.000	0.000	0.000
182	A	186	ASN	0	0.020	0.010	44.911	-0.299	-0.299	0.000	0.000	0.000	0.000
183	A	187	ASN	0	-0.022	-0.025	45.873	0.136	0.136	0.000	0.000	0.000	0.000
184	A	188	VAL	0	0.027	0.019	39.391	-0.216	-0.216	0.000	0.000	0.000	0.000
185	A	189	PRO	0	-0.029	-0.015	40.559	0.016	0.016	0.000	0.000	0.000	0.000
186	A	190	TYR	0	-0.020	-0.038	36.093	0.102	0.102	0.000	0.000	0.000	0.000
187	A	191	ILE	0	0.000	0.002	32.812	-0.052	-0.052	0.000	0.000	0.000	0.000
188	A	192	VAL	0	-0.030	-0.012	29.632	0.037	0.037	0.000	0.000	0.000	0.000
189	A	193	ALA	0	0.024	0.021	28.082	-0.291	-0.291	0.000	0.000	0.000	0.000
190	A	194	THR	0	-0.064	-0.046	24.259	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	195	ILE	0	0.006	0.011	22.117	-0.845	-0.845	0.000	0.000	0.000	0.000
192	A	196	THR	0	0.001	-0.032	16.687	-0.197	-0.197	0.000	0.000	0.000	0.000
193	A	197	SER	0	0.008	0.020	20.135	0.917	0.917	0.000	0.000	0.000	0.000
194	A	198	ASN	0	-0.015	-0.017	20.540	-2.182	-2.182	0.000	0.000	0.000	0.000
195	A	199	SER	0	0.006	0.015	22.241	-0.152	-0.152	0.000	0.000	0.000	0.000
196	A	200	ALA	0	0.026	0.007	19.075	-1.141	-1.141	0.000	0.000	0.000	0.000
197	A	201	GLY	0	0.030	0.023	17.082	-1.559	-1.559	0.000	0.000	0.000	0.000
198	A	202	GLY	0	-0.021	-0.012	16.592	-1.409	-1.409	0.000	0.000	0.000	0.000
199	A	203	GLN	0	-0.009	-0.010	14.818	-3.211	-3.211	0.000	0.000	0.000	0.000
200	A	204	PRO	0	0.015	0.004	15.315	1.683	1.683	0.000	0.000	0.000	0.000
201	A	205	VAL	0	-0.038	-0.014	18.229	0.453	0.453	0.000	0.000	0.000	0.000
202	A	206	SER	0	-0.041	-0.025	21.106	-0.306	-0.306	0.000	0.000	0.000	0.000
203	A	207	LEU	0	0.015	-0.012	22.244	1.133	1.133	0.000	0.000	0.000	0.000
204	A	208	ALA	0	-0.018	-0.011	24.748	1.110	1.110	0.000	0.000	0.000	0.000
205	A	209	ASN	0	-0.041	-0.011	25.208	0.839	0.839	0.000	0.000	0.000	0.000
206	A	210	LEU	0	0.050	0.018	24.884	0.831	0.831	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.861	0.935	28.196	21.481	21.481	0.000	0.000	0.000	0.000
208	A	212	ALA	0	-0.009	0.002	30.240	0.739	0.739	0.000	0.000	0.000	0.000
209	A	213	MET	0	-0.016	0.005	29.795	0.840	0.840	0.000	0.000	0.000	0.000
210	A	214	TYR	0	-0.013	-0.046	32.225	0.678	0.678	0.000	0.000	0.000	0.000
211	A	215	SER	0	-0.050	-0.014	34.130	0.729	0.729	0.000	0.000	0.000	0.000
212	A	216	ILE	0	0.002	-0.001	34.187	0.479	0.479	0.000	0.000	0.000	0.000
213	A	217	ALA	0	0.006	0.001	35.939	0.441	0.441	0.000	0.000	0.000	0.000
214	A	218	LYS	1	0.912	0.955	37.859	16.194	16.194	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.772	0.892	39.961	15.321	15.321	0.000	0.000	0.000	0.000
216	A	220	TYR	0	-0.023	-0.037	40.571	0.574	0.574	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.857	-0.920	42.741	-13.626	-13.626	0.000	0.000	0.000	0.000
218	A	222	ILE	0	-0.019	0.003	38.543	0.199	0.199	0.000	0.000	0.000	0.000
219	A	223	PRO	0	-0.019	-0.009	38.905	-0.355	-0.355	0.000	0.000	0.000	0.000
220	A	224	VAL	0	-0.004	0.010	32.613	-0.243	-0.243	0.000	0.000	0.000	0.000
221	A	225	VAL	0	0.023	0.005	32.364	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	226	MET	0	0.018	0.009	27.192	-0.503	-0.503	0.000	0.000	0.000	0.000
223	A	227	ASP	-1	-0.819	-0.877	26.824	-21.779	-21.779	0.000	0.000	0.000	0.000
224	A	228	SER	0	0.039	-0.008	25.363	-0.839	-0.839	0.000	0.000	0.000	0.000
225	A	229	ALA	0	-0.027	-0.012	24.005	-0.575	-0.575	0.000	0.000	0.000	0.000
226	A	230	ARG	1	0.793	0.894	17.612	29.824	29.824	0.000	0.000	0.000	0.000
227	A	231	PHE	0	0.083	0.033	19.763	-1.067	-1.067	0.000	0.000	0.000	0.000
228	A	232	ALA	0	0.008	0.023	19.203	-0.317	-0.317	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.795	-0.906	14.860	-38.321	-38.321	0.000	0.000	0.000	0.000
230	A	234	ASN	0	0.014	-0.002	15.625	-1.410	-1.410	0.000	0.000	0.000	0.000
231	A	235	ALA	0	0.011	0.004	17.983	-0.258	-0.258	0.000	0.000	0.000	0.000
232	A	236	TYR	0	0.026	0.011	9.786	-1.674	-1.674	0.000	0.000	0.000	0.000
233	A	237	PHE	0	-0.020	-0.028	10.623	-1.616	-1.616	0.000	0.000	0.000	0.000
234	A	238	ILE	0	-0.012	-0.004	14.746	-0.129	-0.129	0.000	0.000	0.000	0.000
235	A	239	LYS	1	0.829	0.900	15.740	34.116	34.116	0.000	0.000	0.000	0.000
236	A	240	GLN	0	-0.040	-0.016	8.607	1.077	1.077	0.000	0.000	0.000	0.000
237	A	241	ARG	1	0.826	0.910	10.580	41.480	41.480	0.000	0.000	0.000	0.000
238	A	242	GLU	-1	-0.743	-0.849	15.710	-24.886	-24.886	0.000	0.000	0.000	0.000
239	A	243	ALA	0	-0.008	-0.014	19.425	0.406	0.406	0.000	0.000	0.000	0.000
240	A	244	GLU	-1	-0.935	-0.955	20.357	-22.850	-22.850	0.000	0.000	0.000	0.000
241	A	245	TYR	0	0.032	-0.009	21.006	0.993	0.993	0.000	0.000	0.000	0.000
242	A	246	LYS	1	0.940	0.998	15.517	35.383	35.383	0.000	0.000	0.000	0.000
243	A	247	ASP	-1	-0.897	-0.956	17.926	-32.421	-32.421	0.000	0.000	0.000	0.000
244	A	248	TRP	0	-0.035	0.003	20.312	0.810	0.810	0.000	0.000	0.000	0.000
245	A	249	THR	0	-0.025	-0.036	20.070	-1.466	-1.466	0.000	0.000	0.000	0.000
246	A	250	ILE	0	0.043	0.025	16.711	0.380	0.380	0.000	0.000	0.000	0.000
247	A	251	GLU	-1	-0.794	-0.885	20.825	-26.879	-26.879	0.000	0.000	0.000	0.000
248	A	252	GLN	0	-0.002	0.007	24.360	0.292	0.292	0.000	0.000	0.000	0.000
249	A	253	ILE	0	0.019	0.018	19.800	0.960	0.960	0.000	0.000	0.000	0.000
250	A	254	THR	0	-0.018	-0.002	23.164	0.517	0.517	0.000	0.000	0.000	0.000
251	A	255	ARG	1	0.873	0.927	25.127	20.113	20.113	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.797	-0.857	26.620	-19.530	-19.530	0.000	0.000	0.000	0.000
253	A	257	THR	0	-0.030	-0.042	24.501	0.469	0.469	0.000	0.000	0.000	0.000
254	A	258	TYR	0	0.018	-0.021	25.376	0.075	0.075	0.000	0.000	0.000	0.000
255	A	259	LYS	1	0.863	0.937	29.786	20.183	20.183	0.000	0.000	0.000	0.000
256	A	260	TYR	0	-0.095	-0.082	28.966	0.945	0.945	0.000	0.000	0.000	0.000
257	A	261	ALA	0	0.029	0.017	31.216	-0.188	-0.188	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.785	-0.869	32.941	-16.391	-16.391	0.000	0.000	0.000	0.000
259	A	263	MET	0	-0.006	0.006	34.785	0.512	0.512	0.000	0.000	0.000	0.000
260	A	264	LEU	0	-0.039	0.004	29.795	-0.466	-0.466	0.000	0.000	0.000	0.000
261	A	265	ALA	0	0.041	0.021	30.814	0.606	0.606	0.000	0.000	0.000	0.000
262	A	266	MET	0	0.002	0.011	26.005	-0.713	-0.713	0.000	0.000	0.000	0.000
263	A	267	SER	0	0.026	0.018	26.526	0.759	0.759	0.000	0.000	0.000	0.000
264	A	268	ALA	0	0.027	0.004	26.265	-0.705	-0.705	0.000	0.000	0.000	0.000
265	A	269	LYS	1	0.863	0.956	25.450	20.017	20.017	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.792	0.861	20.988	26.320	26.320	0.000	0.000	0.000	0.000
267	A	271	ASP	-1	-0.729	-0.859	18.847	-31.908	-31.908	0.000	0.000	0.000	0.000
268	A	272	ALA	0	-0.037	-0.007	20.682	-0.356	-0.356	0.000	0.000	0.000	0.000
269	A	273	MET	0	-0.008	-0.002	18.407	0.464	0.464	0.000	0.000	0.000	0.000
270	A	274	VAL	0	0.009	0.012	23.052	0.533	0.533	0.000	0.000	0.000	0.000
271	A	275	PRO	0	0.028	0.013	26.257	-0.175	-0.175	0.000	0.000	0.000	0.000
272	A	276	MET	0	-0.044	-0.039	27.877	0.436	0.436	0.000	0.000	0.000	0.000
273	A	277	GLY	0	0.049	0.021	30.741	0.036	0.036	0.000	0.000	0.000	0.000
274	A	278	GLY	0	-0.024	-0.021	30.375	-0.586	-0.586	0.000	0.000	0.000	0.000
275	A	279	LEU	0	-0.017	0.001	29.800	0.501	0.501	0.000	0.000	0.000	0.000
276	A	280	LEU	0	0.023	0.020	32.503	-0.334	-0.334	0.000	0.000	0.000	0.000
277	A	281	CYS	0	-0.052	0.003	33.834	0.368	0.368	0.000	0.000	0.000	0.000
278	A	282	MET	0	0.015	0.012	35.430	-0.280	-0.280	0.000	0.000	0.000	0.000
279	A	283	LYS	1	0.858	0.952	34.807	17.346	17.346	0.000	0.000	0.000	0.000
280	A	284	ASP	-1	-0.763	-0.862	37.308	-15.326	-15.326	0.000	0.000	0.000	0.000
281	A	285	ASP	-1	-0.810	-0.891	40.912	-13.970	-13.970	0.000	0.000	0.000	0.000
282	A	286	SER	0	-0.092	-0.058	42.231	0.227	0.227	0.000	0.000	0.000	0.000
283	A	287	PHE	0	-0.008	-0.027	39.644	0.030	0.030	0.000	0.000	0.000	0.000
284	A	288	PHE	0	0.032	0.027	42.824	-0.139	-0.139	0.000	0.000	0.000	0.000
285	A	289	ASP	-1	-0.859	-0.929	45.029	-12.803	-12.803	0.000	0.000	0.000	0.000
286	A	290	VAL	0	0.005	0.007	41.071	0.033	0.033	0.000	0.000	0.000	0.000
287	A	291	TYR	0	0.016	-0.011	40.845	-0.055	-0.055	0.000	0.000	0.000	0.000
288	A	292	THR	0	-0.001	-0.006	42.869	0.025	0.025	0.000	0.000	0.000	0.000
289	A	293	GLU	-1	-0.864	-0.921	45.900	-12.885	-12.885	0.000	0.000	0.000	0.000
290	A	294	CYS	0	-0.038	-0.015	41.296	-0.068	-0.068	0.000	0.000	0.000	0.000
291	A	295	ARG	1	0.979	0.988	43.414	13.958	13.958	0.000	0.000	0.000	0.000
292	A	296	THR	0	-0.030	-0.023	44.352	0.186	0.186	0.000	0.000	0.000	0.000
293	A	297	LEU	0	-0.018	-0.005	44.342	0.115	0.115	0.000	0.000	0.000	0.000
294	A	298	CYS	0	-0.081	-0.051	41.770	-0.189	-0.189	0.000	0.000	0.000	0.000
295	A	299	VAL	0	0.005	0.025	44.071	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	300	VAL	0	-0.013	-0.018	47.433	0.147	0.147	0.000	0.000	0.000	0.000
297	A	301	GLN	0	-0.041	-0.023	42.581	-0.092	-0.092	0.000	0.000	0.000	0.000
298	A	302	GLU	-1	-0.893	-0.934	45.756	-13.660	-13.660	0.000	0.000	0.000	0.000
299	A	303	GLY	0	-0.017	-0.004	48.903	0.242	0.242	0.000	0.000	0.000	0.000
300	A	304	PHE	0	-0.063	-0.036	51.185	0.309	0.309	0.000	0.000	0.000	0.000
301	A	305	PRO	0	-0.027	-0.020	51.033	-0.229	-0.229	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.054	-0.008	47.464	0.007	0.007	0.000	0.000	0.000	0.000
303	A	307	TYR	0	0.012	-0.012	47.068	-0.077	-0.077	0.000	0.000	0.000	0.000
304	A	308	GLY	0	0.013	0.003	43.710	0.024	0.024	0.000	0.000	0.000	0.000
305	A	309	GLY	0	-0.002	0.001	40.427	0.076	0.076	0.000	0.000	0.000	0.000
306	A	310	LEU	0	-0.039	-0.022	34.066	-0.099	-0.099	0.000	0.000	0.000	0.000
307	A	311	GLU	-1	-0.878	-0.933	37.043	-16.994	-16.994	0.000	0.000	0.000	0.000
308	A	312	GLY	0	0.064	0.008	37.498	-0.483	-0.483	0.000	0.000	0.000	0.000
309	A	313	GLY	0	0.023	0.010	36.321	-0.392	-0.392	0.000	0.000	0.000	0.000
310	A	314	ALA	0	-0.026	-0.024	33.279	-0.729	-0.729	0.000	0.000	0.000	0.000
311	A	315	MET	0	-0.042	-0.007	32.883	-0.628	-0.628	0.000	0.000	0.000	0.000
312	A	316	GLU	-1	-0.773	-0.854	33.602	-17.844	-17.844	0.000	0.000	0.000	0.000
313	A	317	ARG	1	0.915	0.959	28.604	19.922	19.922	0.000	0.000	0.000	0.000
314	A	318	LEU	0	-0.014	-0.006	28.169	-0.921	-0.921	0.000	0.000	0.000	0.000
315	A	319	ALA	0	0.007	0.006	29.245	-0.561	-0.561	0.000	0.000	0.000	0.000
316	A	320	VAL	0	-0.010	0.010	26.278	-0.235	-0.235	0.000	0.000	0.000	0.000
317	A	321	GLY	0	0.033	-0.004	25.037	-0.836	-0.836	0.000	0.000	0.000	0.000
318	A	322	LEU	0	-0.032	-0.019	24.311	-1.108	-1.108	0.000	0.000	0.000	0.000
319	A	323	TYR	0	0.037	0.008	24.678	-0.318	-0.318	0.000	0.000	0.000	0.000
320	A	324	ASP	-1	-0.813	-0.891	21.830	-27.432	-27.432	0.000	0.000	0.000	0.000
321	A	325	GLY	0	-0.026	-0.009	19.943	-1.749	-1.749	0.000	0.000	0.000	0.000
322	A	326	MET	0	-0.051	-0.022	19.093	-1.298	-1.298	0.000	0.000	0.000	0.000
323	A	327	ASN	0	0.015	0.017	15.836	-2.756	-2.756	0.000	0.000	0.000	0.000
324	A	328	LEU	0	0.052	0.015	13.967	-1.474	-1.474	0.000	0.000	0.000	0.000
325	A	329	ASP	-1	-0.893	-0.944	11.787	-44.775	-44.775	0.000	0.000	0.000	0.000
326	A	330	TRP	0	-0.002	-0.018	11.057	-5.481	-5.481	0.000	0.000	0.000	0.000
327	A	331	LEU	0	-0.001	0.007	12.344	-2.606	-2.606	0.000	0.000	0.000	0.000
328	A	332	ALA	0	-0.002	-0.003	8.903	-2.410	-2.410	0.000	0.000	0.000	0.000
329	A	333	TYR	0	-0.097	-0.080	7.699	-5.319	-5.319	0.000	0.000	0.000	0.000
330	A	334	ARG	1	0.823	0.903	8.590	36.207	36.207	0.000	0.000	0.000	0.000
331	A	335	ILE	0	0.006	-0.004	7.802	-0.459	-0.459	0.000	0.000	0.000	0.000
334	A	338	VAL	0	-0.020	-0.018	7.224	0.879	0.879	0.000	0.000	0.000	0.000
335	A	339	GLN	0	-0.015	-0.015	5.041	-2.514	-2.514	0.000	0.000	0.000	0.000
338	A	342	VAL	0	-0.011	-0.009	7.677	4.883	4.883	0.000	0.000	0.000	0.000
340	A	344	GLY	0	0.038	0.015	6.588	3.921	3.921	0.000	0.000	0.000	0.000
341	A	345	LEU	0	-0.040	-0.030	8.059	5.319	5.319	0.000	0.000	0.000	0.000
342	A	346	GLU	-1	-0.959	-0.975	10.218	-40.675	-40.675	0.000	0.000	0.000	0.000
343	A	347	GLU	-1	-0.964	-0.970	9.105	-52.882	-52.882	0.000	0.000	0.000	0.000
344	A	348	ILE	0	-0.070	-0.023	11.443	3.217	3.217	0.000	0.000	0.000	0.000
345	A	349	GLY	0	0.007	-0.002	14.275	2.861	2.861	0.000	0.000	0.000	0.000
346	A	350	VAL	0	-0.061	-0.026	14.811	2.908	2.908	0.000	0.000	0.000	0.000
347	A	351	VAL	0	0.024	0.014	14.974	-1.329	-1.329	0.000	0.000	0.000	0.000
348	A	352	CYS	0	-0.002	0.007	14.707	0.631	0.631	0.000	0.000	0.000	0.000
349	A	353	GLN	0	0.008	0.009	17.167	0.708	0.708	0.000	0.000	0.000	0.000
350	A	354	GLN	0	-0.031	-0.042	17.817	-0.145	-0.145	0.000	0.000	0.000	0.000
351	A	355	ALA	0	0.014	-0.002	12.900	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	356	GLY	0	0.014	0.016	13.154	-0.173	-0.173	0.000	0.000	0.000	0.000
353	A	357	GLY	0	-0.012	-0.003	12.833	-1.524	-1.524	0.000	0.000	0.000	0.000
354	A	358	HIS	0	-0.113	-0.026	13.828	0.073	0.073	0.000	0.000	0.000	0.000
355	A	359	ALA	0	-0.012	-0.012	15.742	0.740	0.740	0.000	0.000	0.000	0.000
356	A	360	ALA	0	0.034	0.028	13.041	-0.935	-0.935	0.000	0.000	0.000	0.000
357	A	361	PHE	0	-0.014	-0.016	15.172	1.188	1.188	0.000	0.000	0.000	0.000
358	A	362	VAL	0	0.046	0.020	16.140	0.160	0.160	0.000	0.000	0.000	0.000
359	A	363	ASP	-1	-0.839	-0.919	18.552	-22.648	-22.648	0.000	0.000	0.000	0.000
360	A	364	ALA	0	0.030	0.008	21.547	-0.169	-0.169	0.000	0.000	0.000	0.000
361	A	365	GLY	0	0.008	0.014	23.753	0.557	0.557	0.000	0.000	0.000	0.000
362	A	366	LYS	1	0.833	0.903	21.549	24.942	24.942	0.000	0.000	0.000	0.000
363	A	367	LEU	0	-0.030	-0.006	19.920	-0.093	-0.093	0.000	0.000	0.000	0.000
364	A	368	LEU	0	-0.039	-0.021	23.300	0.113	0.113	0.000	0.000	0.000	0.000
365	A	369	PRO	0	0.011	0.010	26.444	0.671	0.671	0.000	0.000	0.000	0.000
366	A	370	HIS	0	-0.050	-0.028	28.674	0.508	0.508	0.000	0.000	0.000	0.000
367	A	371	ILE	0	-0.037	-0.006	29.281	0.648	0.648	0.000	0.000	0.000	0.000
368	A	372	PRO	0	-0.010	0.002	32.016	-0.289	-0.289	0.000	0.000	0.000	0.000
369	A	373	ALA	0	0.042	0.011	32.297	-0.201	-0.201	0.000	0.000	0.000	0.000
370	A	374	ASP	-1	-0.928	-0.976	33.308	-16.099	-16.099	0.000	0.000	0.000	0.000
371	A	375	GLN	0	-0.042	-0.011	34.898	0.056	0.056	0.000	0.000	0.000	0.000
372	A	376	PHE	0	0.005	0.003	31.125	-0.296	-0.296	0.000	0.000	0.000	0.000
373	A	377	PRO	0	0.096	0.046	27.504	-0.393	-0.393	0.000	0.000	0.000	0.000
374	A	378	ALA	0	0.011	-0.003	25.259	-0.684	-0.684	0.000	0.000	0.000	0.000
375	A	379	GLN	0	0.021	0.011	25.623	-1.133	-1.133	0.000	0.000	0.000	0.000
376	A	380	ALA	0	0.025	0.020	28.105	-0.155	-0.155	0.000	0.000	0.000	0.000
377	A	381	LEU	0	-0.006	0.006	20.906	-0.306	-0.306	0.000	0.000	0.000	0.000
378	A	382	ALA	0	-0.012	-0.004	23.631	-0.734	-0.734	0.000	0.000	0.000	0.000
379	A	383	CYS	0	-0.057	-0.020	24.684	0.026	0.026	0.000	0.000	0.000	0.000
380	A	384	GLU	-1	-0.855	-0.934	25.104	-21.616	-21.616	0.000	0.000	0.000	0.000
381	A	385	LEU	0	0.021	0.005	18.958	-0.390	-0.390	0.000	0.000	0.000	0.000
382	A	386	TYR	0	-0.038	-0.021	22.533	-0.254	-0.254	0.000	0.000	0.000	0.000
383	A	387	LYS	1	0.868	0.939	24.838	19.382	19.382	0.000	0.000	0.000	0.000
384	A	388	VAL	0	-0.023	-0.013	21.643	0.122	0.122	0.000	0.000	0.000	0.000
385	A	389	ALA	0	-0.033	-0.020	19.974	-0.115	-0.115	0.000	0.000	0.000	0.000
386	A	390	GLY	0	-0.014	-0.011	22.002	-0.456	-0.456	0.000	0.000	0.000	0.000
387	A	391	ILE	0	-0.015	-0.006	17.457	-0.248	-0.248	0.000	0.000	0.000	0.000
388	A	392	ARG	1	0.808	0.873	21.213	23.590	23.590	0.000	0.000	0.000	0.000
389	A	393	ALA	0	0.001	-0.001	19.943	-1.245	-1.245	0.000	0.000	0.000	0.000
390	A	394	VAL	0	-0.020	-0.003	21.822	1.128	1.128	0.000	0.000	0.000	0.000
391	A	395	GLU	-1	-0.768	-0.873	23.413	-20.897	-20.897	0.000	0.000	0.000	0.000
392	A	396	ILE	0	-0.057	-0.048	23.377	0.237	0.237	0.000	0.000	0.000	0.000
393	A	397	GLY	0	0.027	0.009	26.205	-0.361	-0.361	0.000	0.000	0.000	0.000
394	A	398	SER	0	-0.012	-0.046	28.596	0.700	0.700	0.000	0.000	0.000	0.000
395	A	399	PHE	0	-0.063	-0.015	30.595	0.772	0.772	0.000	0.000	0.000	0.000
396	A	400	LEU	0	-0.036	-0.025	28.174	0.601	0.601	0.000	0.000	0.000	0.000
397	A	401	LEU	0	-0.030	0.001	31.586	0.444	0.444	0.000	0.000	0.000	0.000
398	A	402	GLY	0	-0.005	0.006	33.397	0.478	0.478	0.000	0.000	0.000	0.000
399	A	403	ARG	1	0.794	0.845	36.668	14.501	14.501	0.000	0.000	0.000	0.000
400	A	404	ASP	-1	-0.761	-0.858	40.235	-13.764	-13.764	0.000	0.000	0.000	0.000
401	A	405	PRO	0	0.005	-0.010	41.646	0.347	0.347	0.000	0.000	0.000	0.000
402	A	406	LYS	1	0.935	0.967	44.760	13.184	13.184	0.000	0.000	0.000	0.000
403	A	407	THR	0	-0.070	-0.059	45.508	0.188	0.188	0.000	0.000	0.000	0.000
404	A	408	GLY	0	0.009	0.023	45.112	0.122	0.122	0.000	0.000	0.000	0.000
405	A	409	LYS	1	0.865	0.941	42.355	13.646	13.646	0.000	0.000	0.000	0.000
406	A	410	GLN	0	0.041	0.023	35.431	0.094	0.094	0.000	0.000	0.000	0.000
407	A	411	LEU	0	-0.015	-0.007	36.918	0.304	0.304	0.000	0.000	0.000	0.000
408	A	412	PRO	0	-0.019	-0.002	36.180	-0.279	-0.279	0.000	0.000	0.000	0.000
409	A	413	CYS	0	0.011	0.010	29.257	-0.122	-0.122	0.000	0.000	0.000	0.000
410	A	414	PRO	0	-0.028	-0.018	28.985	0.086	0.086	0.000	0.000	0.000	0.000
411	A	415	ALA	0	0.033	0.020	25.785	-0.159	-0.159	0.000	0.000	0.000	0.000
412	A	416	GLU	-1	-0.765	-0.852	27.021	-19.251	-19.251	0.000	0.000	0.000	0.000
413	A	417	LEU	0	0.000	-0.002	22.073	-0.880	-0.880	0.000	0.000	0.000	0.000
414	A	418	LEU	0	-0.006	-0.005	20.738	0.726	0.726	0.000	0.000	0.000	0.000
415	A	419	ARG	1	0.856	0.937	19.378	24.208	24.208	0.000	0.000	0.000	0.000
416	A	420	LEU	0	0.017	0.010	14.309	0.550	0.550	0.000	0.000	0.000	0.000
417	A	421	THR	0	-0.039	-0.039	16.052	-0.460	-0.460	0.000	0.000	0.000	0.000
418	A	422	ILE	0	0.082	0.028	10.798	0.421	0.421	0.000	0.000	0.000	0.000
419	A	423	PRO	0	-0.002	0.006	15.054	-0.456	-0.456	0.000	0.000	0.000	0.000
420	A	424	ARG	1	0.823	0.917	15.948	30.427	30.427	0.000	0.000	0.000	0.000
421	A	425	ALA	0	0.017	0.003	15.054	1.618	1.618	0.000	0.000	0.000	0.000
422	A	426	THR	0	-0.023	0.000	16.108	1.542	1.542	0.000	0.000	0.000	0.000
423	A	427	TYR	0	0.008	0.009	14.380	1.261	1.261	0.000	0.000	0.000	0.000
424	A	428	THR	0	0.031	0.009	11.497	-2.253	-2.253	0.000	0.000	0.000	0.000
425	A	429	GLN	0	0.018	-0.001	5.049	-3.550	-3.550	0.000	0.000	0.000	0.000
426	A	430	THR	0	0.039	0.013	9.072	0.574	0.574	0.000	0.000	0.000	0.000
427	A	431	HIS	0	0.004	0.022	11.877	0.828	0.828	0.000	0.000	0.000	0.000
428	A	432	MET	0	0.001	0.016	8.567	2.698	2.698	0.000	0.000	0.000	0.000
429	A	433	ASP	-1	-0.767	-0.862	8.595	-60.561	-60.561	0.000	0.000	0.000	0.000
430	A	434	PHE	0	-0.054	-0.030	11.216	3.345	3.345	0.000	0.000	0.000	0.000
431	A	435	ILE	0	-0.004	-0.006	12.927	2.483	2.483	0.000	0.000	0.000	0.000
432	A	436	ILE	0	0.016	0.015	8.384	2.211	2.211	0.000	0.000	0.000	0.000
433	A	437	GLU	-1	-0.867	-0.944	12.967	-32.702	-32.702	0.000	0.000	0.000	0.000
434	A	438	ALA	0	-0.017	-0.003	15.853	2.230	2.230	0.000	0.000	0.000	0.000
435	A	439	PHE	0	0.029	-0.010	15.413	1.976	1.976	0.000	0.000	0.000	0.000
436	A	440	LYS	1	0.899	0.977	16.006	32.703	32.703	0.000	0.000	0.000	0.000
437	A	441	HIS	0	0.014	-0.003	17.783	1.921	1.921	0.000	0.000	0.000	0.000
438	A	442	VAL	0	-0.038	-0.029	20.581	1.453	1.453	0.000	0.000	0.000	0.000
439	A	443	LYS	1	0.854	0.922	18.520	30.029	30.029	0.000	0.000	0.000	0.000
440	A	444	GLU	-1	-0.978	-0.981	21.573	-25.575	-25.575	0.000	0.000	0.000	0.000
441	A	445	ASN	0	-0.018	-0.006	23.490	1.509	1.509	0.000	0.000	0.000	0.000
442	A	446	ALA	0	0.050	0.031	24.466	0.867	0.867	0.000	0.000	0.000	0.000
443	A	447	ALA	0	-0.008	-0.018	26.311	0.481	0.481	0.000	0.000	0.000	0.000
444	A	448	ASN	0	-0.060	-0.031	29.622	1.161	1.161	0.000	0.000	0.000	0.000
445	A	449	ILE	0	-0.055	-0.005	25.573	0.369	0.369	0.000	0.000	0.000	0.000
446	A	450	LYS	1	0.905	0.964	30.039	16.778	16.778	0.000	0.000	0.000	0.000
447	A	451	GLY	0	0.058	0.026	31.810	-0.508	-0.508	0.000	0.000	0.000	0.000
448	A	452	LEU	0	-0.043	-0.032	31.168	0.217	0.217	0.000	0.000	0.000	0.000
449	A	453	THR	0	0.011	-0.002	35.068	0.346	0.346	0.000	0.000	0.000	0.000
450	A	454	PHE	0	0.019	-0.006	37.253	-0.086	-0.086	0.000	0.000	0.000	0.000
451	A	455	THR	0	-0.087	-0.048	40.067	0.303	0.303	0.000	0.000	0.000	0.000
452	A	456	TYR	0	-0.026	-0.014	40.499	0.537	0.537	0.000	0.000	0.000	0.000
453	A	457	GLU	-1	-0.755	-0.836	39.704	-15.355	-15.355	0.000	0.000	0.000	0.000
454	A	458	PRO	0	-0.025	0.010	39.197	0.429	0.429	0.000	0.000	0.000	0.000
455	A	459	LYS	1	0.939	0.955	41.332	13.057	13.057	0.000	0.000	0.000	0.000
456	A	460	VAL	0	0.036	0.018	39.765	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	461	LEU	0	0.000	-0.005	35.220	-0.028	-0.028	0.000	0.000	0.000	0.000
458	A	462	ARG	1	0.785	0.881	35.129	16.200	16.200	0.000	0.000	0.000	0.000
459	A	463	HIS	0	0.051	0.033	30.861	0.353	0.353	0.000	0.000	0.000	0.000
460	A	464	PHE	0	0.017	0.011	30.272	-0.374	-0.374	0.000	0.000	0.000	0.000
461	A	465	THR	0	0.010	-0.008	33.784	0.108	0.108	0.000	0.000	0.000	0.000
462	A	466	ALA	0	-0.012	-0.003	36.275	0.406	0.406	0.000	0.000	0.000	0.000
463	A	467	LYS	1	0.905	0.980	36.094	15.026	15.026	0.000	0.000	0.000	0.000
464	A	468	LEU	0	0.030	0.003	34.065	0.393	0.393	0.000	0.000	0.000	0.000
465	A	469	LYS	1	0.896	0.957	37.413	14.349	14.349	0.000	0.000	0.000	0.000
466	A	470	GLU	-1	-0.800	-0.910	33.518	-17.924	-17.924	0.000	0.000	0.000	0.000
467	A	471	VAL	-1	-0.931	-0.955	36.542	-15.340	-15.340	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)