FMO DATABASE

FMODB ID: RQGY8

Calculation Name: 1QW9-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 4-nitrophenyl alpha-l-arabinofuranoside

Ligand 3-letter code: KHP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QW9

Chain ID: A

ChEMBL ID:

UniProt ID: Q9XBQ3

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	497
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10531156.874495
FMO2-HF: Nuclear repulsion	10331794.900916
FMO2-HF: Total energy	-199361.97358
FMO2-MP2: Total energy	-199941.789855

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.
-591.656	-579.612	19.317	-15.93	-15.43	-0.202

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 : 1.666 / q_NPA : 1.831

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	THR	0	-0.021	-0.011	3.204	-4.404	-2.277	0.117	-0.761	-1.483	-0.004
4	A	8	MET	0	0.023	0.014	5.072	4.123	4.131	-0.001	-0.003	-0.004	0.000
391	A	395	PRO	0	-0.055	-0.011	3.064	7.449	8.011	0.044	-0.178	-0.428	-0.001
430	A	434	LEU	0	-0.036	-0.019	1.966	-24.627	-24.664	3.426	-1.196	-2.193	-0.021
431	A	435	LEU	0	-0.027	-0.011	2.664	0.552	2.497	0.405	-0.816	-1.534	-0.006
432	A	436	LEU	0	0.024	0.007	2.166	-32.615	-29.701	5.544	-4.807	-3.650	-0.054
433	A	437	GLU	-1	-0.863	-0.931	1.800	-164.056	-159.531	9.782	-8.169	-6.138	-0.116
5	A	9	ILE	0	-0.020	-0.005	8.837	-0.864	-0.864	0.000	0.000	0.000	0.000
6	A	10	ILE	0	-0.037	-0.021	12.130	1.530	1.530	0.000	0.000	0.000	0.000
7	A	11	GLU	-1	-0.825	-0.910	14.953	-28.574	-28.574	0.000	0.000	0.000	0.000
8	A	12	LYS	1	0.955	0.983	17.997	25.511	25.511	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.896	-0.954	21.328	-22.974	-22.974	0.000	0.000	0.000	0.000
10	A	14	PHE	0	-0.070	-0.026	19.039	0.665	0.665	0.000	0.000	0.000	0.000
11	A	15	LYS	1	0.862	0.924	20.467	22.971	22.971	0.000	0.000	0.000	0.000
12	A	16	ILE	0	-0.047	-0.007	20.275	0.228	0.228	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.022	-0.026	24.123	1.096	1.096	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.888	-0.942	26.194	-21.975	-21.975	0.000	0.000	0.000	0.000
15	A	19	ILE	0	-0.062	-0.028	23.862	0.252	0.252	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.801	-0.876	28.402	-17.528	-17.528	0.000	0.000	0.000	0.000
17	A	21	LYS	1	1.001	0.983	30.623	16.662	16.662	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.773	0.861	31.608	16.648	16.648	0.000	0.000	0.000	0.000
19	A	23	ILE	0	-0.013	0.005	26.056	0.216	0.216	0.000	0.000	0.000	0.000
20	A	24	TYR	0	-0.039	-0.034	24.902	-0.657	-0.657	0.000	0.000	0.000	0.000
21	A	25	GLY	0	0.080	0.036	29.912	0.465	0.465	0.000	0.000	0.000	0.000
22	A	26	SER	0	-0.062	-0.046	31.949	-0.399	-0.399	0.000	0.000	0.000	0.000
23	A	27	PHE	0	-0.024	-0.021	34.334	0.362	0.362	0.000	0.000	0.000	0.000
24	A	28	ILE	0	0.008	0.014	37.311	-0.208	-0.208	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.771	-0.881	40.266	-14.285	-14.285	0.000	0.000	0.000	0.000
26	A	30	HIS	0	-0.029	-0.017	42.495	-0.112	-0.112	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.029	-0.015	40.232	0.231	0.231	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.028	0.011	43.236	-0.201	-0.201	0.000	0.000	0.000	0.000
29	A	33	ARG	1	0.759	0.845	40.697	14.844	14.844	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.018	0.027	40.735	-0.170	-0.170	0.000	0.000	0.000	0.000
31	A	35	VAL	0	0.010	0.001	41.931	-0.070	-0.070	0.000	0.000	0.000	0.000
32	A	36	TYR	0	-0.018	-0.040	45.232	0.034	0.034	0.000	0.000	0.000	0.000
33	A	37	GLY	0	-0.038	-0.027	46.019	-0.078	-0.078	0.000	0.000	0.000	0.000
34	A	38	GLY	0	0.045	0.043	42.216	-0.277	-0.277	0.000	0.000	0.000	0.000
35	A	39	ILE	0	0.003	-0.003	41.603	0.028	0.028	0.000	0.000	0.000	0.000
36	A	40	TYR	0	-0.060	-0.049	43.861	0.144	0.144	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.807	-0.910	46.897	-13.055	-13.055	0.000	0.000	0.000	0.000
38	A	42	PRO	0	0.035	0.015	49.345	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	43	GLY	0	-0.049	-0.010	52.539	0.164	0.164	0.000	0.000	0.000	0.000
40	A	44	HIS	0	-0.015	0.008	45.282	0.228	0.228	0.000	0.000	0.000	0.000
41	A	45	PRO	0	-0.029	-0.018	48.484	0.093	0.093	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.039	-0.027	43.798	-0.136	-0.136	0.000	0.000	0.000	0.000
43	A	47	ALA	0	-0.003	0.006	47.369	-0.279	-0.279	0.000	0.000	0.000	0.000
44	A	48	ASP	-1	-0.796	-0.904	48.911	-12.471	-12.471	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.977	-0.997	50.795	-11.366	-11.366	0.000	0.000	0.000	0.000
46	A	50	ASN	0	-0.077	-0.031	51.733	0.405	0.405	0.000	0.000	0.000	0.000
47	A	51	GLY	0	-0.012	0.003	51.822	0.038	0.038	0.000	0.000	0.000	0.000
48	A	52	PHE	0	-0.030	-0.039	46.626	-0.195	-0.195	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.742	0.845	42.701	14.217	14.217	0.000	0.000	0.000	0.000
50	A	54	GLN	0	0.007	-0.009	43.571	-0.078	-0.078	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.794	-0.888	40.797	-14.970	-14.970	0.000	0.000	0.000	0.000
52	A	56	VAL	0	-0.002	-0.012	39.234	-0.511	-0.511	0.000	0.000	0.000	0.000
53	A	57	ILE	0	-0.008	0.006	39.052	-0.392	-0.392	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.795	-0.881	38.501	-15.598	-15.598	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.024	0.000	34.184	-0.590	-0.590	0.000	0.000	0.000	0.000
56	A	60	VAL	0	0.047	0.025	34.300	-0.667	-0.667	0.000	0.000	0.000	0.000
57	A	61	LYS	1	0.835	0.904	35.056	14.878	14.878	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.833	-0.899	31.052	-19.652	-19.652	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.038	-0.010	29.284	-0.729	-0.729	0.000	0.000	0.000	0.000
60	A	64	GLN	0	-0.028	0.002	31.023	-0.774	-0.774	0.000	0.000	0.000	0.000
61	A	65	VAL	0	0.030	0.025	32.696	-0.167	-0.167	0.000	0.000	0.000	0.000
62	A	66	PRO	0	-0.060	-0.023	32.642	0.592	0.592	0.000	0.000	0.000	0.000
63	A	67	ILE	0	0.009	0.016	35.165	0.473	0.473	0.000	0.000	0.000	0.000
64	A	68	ILE	0	0.000	-0.001	36.337	-0.457	-0.457	0.000	0.000	0.000	0.000
65	A	69	ARG	1	0.787	0.889	37.772	16.271	16.271	0.000	0.000	0.000	0.000
66	A	70	TYR	0	0.036	0.022	39.870	0.043	0.043	0.000	0.000	0.000	0.000
67	A	71	PRO	0	0.007	0.004	43.225	0.070	0.070	0.000	0.000	0.000	0.000
68	A	72	GLY	0	0.006	-0.015	42.724	0.082	0.082	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.024	0.026	40.895	-0.120	-0.120	0.000	0.000	0.000	0.000
70	A	74	ASN	0	-0.012	-0.019	41.408	0.214	0.214	0.000	0.000	0.000	0.000
71	A	75	PHE	0	0.036	0.025	44.177	0.325	0.325	0.000	0.000	0.000	0.000
72	A	76	VAL	0	-0.023	-0.012	45.325	0.351	0.351	0.000	0.000	0.000	0.000
73	A	77	SER	0	-0.006	-0.025	46.241	0.264	0.264	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.000	-0.005	49.009	0.238	0.238	0.000	0.000	0.000	0.000
75	A	79	TYR	0	-0.023	0.020	50.496	0.277	0.277	0.000	0.000	0.000	0.000
76	A	80	ASN	0	-0.068	-0.052	52.401	0.033	0.033	0.000	0.000	0.000	0.000
77	A	81	TRP	0	0.022	0.017	53.074	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.748	-0.848	54.454	-10.880	-10.880	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.778	-0.855	56.296	-10.603	-10.603	0.000	0.000	0.000	0.000
80	A	84	GLY	0	0.028	0.018	54.314	0.027	0.027	0.000	0.000	0.000	0.000
81	A	85	VAL	0	-0.045	-0.011	55.034	-0.132	-0.132	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.017	0.013	57.549	0.156	0.156	0.000	0.000	0.000	0.000
83	A	87	PRO	0	0.022	-0.006	59.919	-0.159	-0.159	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.893	0.936	55.571	11.265	11.265	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.917	-0.933	60.878	-9.322	-9.322	0.000	0.000	0.000	0.000
86	A	90	GLN	0	-0.078	-0.059	63.861	0.010	0.010	0.000	0.000	0.000	0.000
87	A	91	ARG	1	0.751	0.873	54.968	11.106	11.106	0.000	0.000	0.000	0.000
88	A	92	PRO	0	-0.061	-0.007	59.595	0.043	0.043	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.985	0.987	57.457	10.478	10.478	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.779	0.852	55.265	10.702	10.702	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.007	0.001	54.925	-0.101	-0.101	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.774	-0.894	48.218	-12.708	-12.708	0.000	0.000	0.000	0.000
93	A	97	LEU	0	-0.050	-0.043	51.185	0.009	0.009	0.000	0.000	0.000	0.000
94	A	98	ALA	0	-0.049	-0.008	45.702	-0.059	-0.059	0.000	0.000	0.000	0.000
95	A	99	TRP	0	0.009	-0.025	40.170	-0.264	-0.264	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.900	0.970	46.546	11.900	11.900	0.000	0.000	0.000	0.000
97	A	101	SER	0	0.061	0.039	48.236	0.115	0.115	0.000	0.000	0.000	0.000
98	A	102	VAL	0	-0.081	-0.042	50.767	0.211	0.211	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.727	-0.823	50.143	-12.394	-12.394	0.000	0.000	0.000	0.000
100	A	104	THR	0	-0.031	-0.045	52.973	0.245	0.245	0.000	0.000	0.000	0.000
101	A	105	ASN	0	-0.024	-0.020	53.641	0.023	0.023	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.877	-0.905	53.949	-11.362	-11.362	0.000	0.000	0.000	0.000
103	A	107	ILE	0	-0.004	0.013	48.474	0.024	0.024	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.045	0.011	51.392	0.036	0.036	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.021	-0.010	49.790	-0.156	-0.156	0.000	0.000	0.000	0.000
106	A	110	ASN	0	0.024	0.009	50.109	-0.315	-0.315	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.704	-0.828	51.240	-11.672	-11.672	0.000	0.000	0.000	0.000
108	A	112	PHE	0	0.017	0.007	41.940	-0.251	-0.251	0.000	0.000	0.000	0.000
109	A	113	MET	0	-0.005	0.000	46.395	-0.371	-0.371	0.000	0.000	0.000	0.000
110	A	114	ASP	-1	-0.860	-0.907	47.471	-12.268	-12.268	0.000	0.000	0.000	0.000
111	A	115	TRP	0	0.017	0.001	39.544	-0.296	-0.296	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.016	0.003	42.816	-0.291	-0.291	0.000	0.000	0.000	0.000
113	A	117	LYS	1	0.953	0.971	42.878	12.228	12.228	0.000	0.000	0.000	0.000
114	A	118	MET	0	-0.065	-0.028	44.761	-0.040	-0.040	0.000	0.000	0.000	0.000
115	A	119	VAL	0	-0.023	-0.013	39.234	-0.233	-0.233	0.000	0.000	0.000	0.000
116	A	120	GLY	0	-0.051	-0.008	39.353	-0.409	-0.409	0.000	0.000	0.000	0.000
117	A	121	ALA	0	-0.041	-0.007	38.683	-0.264	-0.264	0.000	0.000	0.000	0.000
118	A	122	GLU	-1	-0.933	-0.980	39.330	-15.172	-15.172	0.000	0.000	0.000	0.000
119	A	123	VAL	0	0.008	-0.015	40.766	-0.244	-0.244	0.000	0.000	0.000	0.000
120	A	124	ASN	0	-0.010	-0.002	38.317	0.383	0.383	0.000	0.000	0.000	0.000
121	A	125	MET	0	0.046	0.029	41.790	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	126	ALA	0	0.005	0.014	43.821	0.046	0.046	0.000	0.000	0.000	0.000
123	A	127	VAL	0	-0.028	-0.012	45.687	0.326	0.326	0.000	0.000	0.000	0.000
124	A	128	ASN	0	0.002	-0.022	48.430	-0.243	-0.243	0.000	0.000	0.000	0.000
125	A	129	LEU	0	-0.047	-0.028	48.268	0.225	0.225	0.000	0.000	0.000	0.000
126	A	130	GLY	0	0.054	0.048	50.632	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.020	-0.017	51.156	0.150	0.150	0.000	0.000	0.000	0.000
128	A	132	ARG	1	0.745	0.848	53.723	11.223	11.223	0.000	0.000	0.000	0.000
129	A	133	GLY	0	0.055	0.005	54.057	-0.130	-0.130	0.000	0.000	0.000	0.000
130	A	134	ILE	0	0.000	-0.008	54.605	0.013	0.013	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.852	-0.891	55.925	-10.373	-10.373	0.000	0.000	0.000	0.000
132	A	136	ALA	0	0.039	0.018	55.497	0.006	0.006	0.000	0.000	0.000	0.000
133	A	137	ALA	0	0.034	0.017	52.335	-0.093	-0.093	0.000	0.000	0.000	0.000
134	A	138	ARG	1	0.865	0.916	53.899	10.275	10.275	0.000	0.000	0.000	0.000
135	A	139	ASN	0	-0.005	-0.015	56.220	0.015	0.015	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.033	0.029	50.911	0.048	0.048	0.000	0.000	0.000	0.000
137	A	141	VAL	0	0.040	0.017	51.393	-0.080	-0.080	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.824	-0.888	53.838	-10.334	-10.334	0.000	0.000	0.000	0.000
139	A	143	TYR	0	-0.013	-0.025	55.068	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	144	CYS	0	-0.048	-0.003	51.662	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	145	ASN	0	-0.034	-0.047	49.578	-0.050	-0.050	0.000	0.000	0.000	0.000
142	A	146	HIS	0	-0.019	-0.002	53.789	-0.146	-0.146	0.000	0.000	0.000	0.000
143	A	147	PRO	0	-0.016	-0.017	57.435	0.022	0.022	0.000	0.000	0.000	0.000
144	A	148	SER	0	0.025	0.018	59.245	0.060	0.060	0.000	0.000	0.000	0.000
145	A	149	GLY	0	-0.034	-0.014	62.842	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	150	SER	0	-0.063	-0.052	62.403	0.042	0.042	0.000	0.000	0.000	0.000
147	A	151	TYR	0	0.012	0.015	64.174	0.001	0.001	0.000	0.000	0.000	0.000
148	A	152	TYR	0	0.024	-0.007	59.736	0.015	0.015	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.015	-0.007	59.805	-0.082	-0.082	0.000	0.000	0.000	0.000
150	A	154	ASP	-1	-0.786	-0.910	60.825	-9.845	-9.845	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.056	-0.016	61.518	0.043	0.043	0.000	0.000	0.000	0.000
152	A	156	ARG	1	0.777	0.868	55.778	11.025	11.025	0.000	0.000	0.000	0.000
153	A	157	ILE	0	-0.050	-0.020	59.765	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	158	ALA	0	-0.043	-0.023	61.866	0.039	0.039	0.000	0.000	0.000	0.000
155	A	159	HIS	0	-0.009	0.004	59.654	-0.070	-0.070	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.015	0.018	59.969	-0.109	-0.109	0.000	0.000	0.000	0.000
157	A	161	TYR	0	-0.061	-0.048	53.636	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	162	LYS	1	0.936	0.974	57.853	10.297	10.297	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.884	-0.951	55.297	-10.881	-10.881	0.000	0.000	0.000	0.000
160	A	164	PRO	0	-0.072	-0.023	54.198	-0.082	-0.082	0.000	0.000	0.000	0.000
161	A	165	HIS	0	0.027	-0.007	50.095	-0.233	-0.233	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.838	0.931	49.236	11.669	11.669	0.000	0.000	0.000	0.000
163	A	167	ILE	0	0.052	0.036	45.794	-0.243	-0.243	0.000	0.000	0.000	0.000
164	A	168	LYS	1	0.926	0.991	42.853	14.401	14.401	0.000	0.000	0.000	0.000
165	A	169	THR	0	0.003	-0.021	39.873	0.056	0.056	0.000	0.000	0.000	0.000
166	A	170	TRP	0	0.010	-0.009	43.190	0.144	0.144	0.000	0.000	0.000	0.000
167	A	171	CYS	0	-0.053	-0.018	41.064	-0.365	-0.365	0.000	0.000	0.000	0.000
168	A	172	LEU	0	0.010	-0.002	43.590	0.422	0.422	0.000	0.000	0.000	0.000
169	A	173	GLY	0	0.034	0.026	45.594	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	174	ASN	0	0.070	0.015	40.855	-0.616	-0.616	0.000	0.000	0.000	0.000
171	A	175	ALA	0	-0.006	0.000	39.658	0.280	0.280	0.000	0.000	0.000	0.000
172	A	176	MET	0	-0.017	-0.005	41.798	0.224	0.224	0.000	0.000	0.000	0.000
173	A	177	ASP	-1	-0.706	-0.828	40.126	-14.866	-14.866	0.000	0.000	0.000	0.000
174	A	178	GLY	0	0.039	0.025	42.344	0.084	0.084	0.000	0.000	0.000	0.000
175	A	179	PRO	0	-0.032	-0.021	42.931	0.257	0.257	0.000	0.000	0.000	0.000
176	A	180	TRP	0	-0.016	-0.006	39.231	0.291	0.291	0.000	0.000	0.000	0.000
177	A	181	GLN	0	-0.031	0.005	43.207	0.268	0.268	0.000	0.000	0.000	0.000
178	A	182	ILE	0	0.015	-0.001	46.551	0.319	0.319	0.000	0.000	0.000	0.000
179	A	183	GLY	0	-0.001	-0.012	49.651	-0.047	-0.047	0.000	0.000	0.000	0.000
180	A	184	HIS	0	-0.052	-0.028	46.465	0.099	0.099	0.000	0.000	0.000	0.000
181	A	185	LYS	1	0.819	0.918	47.953	12.230	12.230	0.000	0.000	0.000	0.000
182	A	186	THR	0	0.035	-0.015	47.373	-0.325	-0.325	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.044	0.018	44.785	0.054	0.054	0.000	0.000	0.000	0.000
184	A	188	VAL	0	-0.015	-0.003	46.473	0.002	0.002	0.000	0.000	0.000	0.000
185	A	189	GLU	-1	-0.839	-0.897	49.878	-11.753	-11.753	0.000	0.000	0.000	0.000
186	A	190	TYR	0	-0.032	-0.018	43.663	0.063	0.063	0.000	0.000	0.000	0.000
187	A	191	GLY	0	0.065	0.024	47.591	0.000	0.000	0.000	0.000	0.000	0.000
188	A	192	ARG	1	0.808	0.887	48.371	11.645	11.645	0.000	0.000	0.000	0.000
189	A	193	ILE	0	-0.023	-0.014	50.785	0.147	0.147	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.040	0.025	47.283	0.086	0.086	0.000	0.000	0.000	0.000
191	A	195	CYS	0	-0.003	0.004	49.408	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.831	-0.892	51.021	-11.209	-11.209	0.000	0.000	0.000	0.000
193	A	197	ALA	0	0.012	0.000	50.994	0.156	0.156	0.000	0.000	0.000	0.000
194	A	198	ALA	0	0.052	0.021	48.766	0.056	0.056	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.764	0.882	50.593	11.269	11.269	0.000	0.000	0.000	0.000
196	A	200	VAL	0	-0.013	-0.011	53.845	0.075	0.075	0.000	0.000	0.000	0.000
197	A	201	MET	0	0.000	0.014	48.593	0.092	0.092	0.000	0.000	0.000	0.000
198	A	202	LYS	1	0.901	0.962	48.766	12.570	12.570	0.000	0.000	0.000	0.000
199	A	203	TRP	0	-0.061	-0.039	52.740	0.132	0.132	0.000	0.000	0.000	0.000
200	A	204	VAL	0	-0.031	0.005	55.630	0.196	0.196	0.000	0.000	0.000	0.000
201	A	205	ASP	-1	-0.755	-0.852	51.649	-12.265	-12.265	0.000	0.000	0.000	0.000
202	A	206	PRO	0	-0.037	-0.025	51.869	-0.227	-0.227	0.000	0.000	0.000	0.000
203	A	207	THR	0	-0.102	-0.062	49.125	-0.264	-0.264	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.022	0.000	47.079	-0.350	-0.350	0.000	0.000	0.000	0.000
205	A	209	GLU	-1	-0.804	-0.860	40.658	-15.660	-15.660	0.000	0.000	0.000	0.000
206	A	210	LEU	0	-0.051	-0.031	44.216	0.105	0.105	0.000	0.000	0.000	0.000
207	A	211	VAL	0	0.039	0.012	38.769	-0.266	-0.266	0.000	0.000	0.000	0.000
208	A	212	VAL	0	-0.018	-0.009	41.031	0.372	0.372	0.000	0.000	0.000	0.000
209	A	213	CYS	0	0.003	0.003	39.965	-0.463	-0.463	0.000	0.000	0.000	0.000
210	A	214	GLY	0	0.040	0.019	37.357	0.275	0.275	0.000	0.000	0.000	0.000
211	A	215	SER	0	-0.064	-0.063	36.395	0.388	0.388	0.000	0.000	0.000	0.000
212	A	216	SER	0	-0.081	-0.078	36.428	-0.439	-0.439	0.000	0.000	0.000	0.000
213	A	217	ASN	0	-0.013	-0.020	32.780	-0.592	-0.592	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.933	0.975	27.601	21.340	21.340	0.000	0.000	0.000	0.000
215	A	219	ASN	0	-0.036	-0.024	30.801	-0.126	-0.126	0.000	0.000	0.000	0.000
216	A	220	MET	0	-0.037	0.001	34.039	0.361	0.361	0.000	0.000	0.000	0.000
217	A	221	PRO	0	-0.013	-0.024	37.695	-0.109	-0.109	0.000	0.000	0.000	0.000
218	A	222	THR	0	0.032	0.033	39.893	0.115	0.115	0.000	0.000	0.000	0.000
219	A	223	PHE	0	0.004	0.008	32.164	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	224	ALA	0	0.005	0.006	35.471	0.051	0.051	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.960	-0.995	37.331	-13.877	-13.877	0.000	0.000	0.000	0.000
222	A	226	TRP	0	-0.016	-0.004	39.874	0.518	0.518	0.000	0.000	0.000	0.000
223	A	227	GLU	-1	-0.713	-0.854	36.288	-16.077	-16.077	0.000	0.000	0.000	0.000
224	A	228	ALA	0	-0.002	0.003	39.696	0.182	0.182	0.000	0.000	0.000	0.000
225	A	229	THR	0	-0.059	-0.042	41.457	0.398	0.398	0.000	0.000	0.000	0.000
226	A	230	VAL	0	0.035	0.009	42.620	0.361	0.361	0.000	0.000	0.000	0.000
227	A	231	LEU	0	0.010	0.038	39.099	0.264	0.264	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.835	-0.901	43.620	-12.988	-12.988	0.000	0.000	0.000	0.000
229	A	233	HIS	0	-0.009	0.004	46.352	0.457	0.457	0.000	0.000	0.000	0.000
230	A	234	THR	0	-0.026	-0.042	45.359	0.142	0.142	0.000	0.000	0.000	0.000
231	A	235	TYR	0	-0.043	-0.037	40.808	0.005	0.005	0.000	0.000	0.000	0.000
232	A	236	ASP	-1	-0.893	-0.956	45.358	-13.278	-13.278	0.000	0.000	0.000	0.000
233	A	237	HIS	0	-0.074	-0.047	47.790	0.028	0.028	0.000	0.000	0.000	0.000
234	A	238	VAL	0	0.030	0.009	43.182	0.104	0.104	0.000	0.000	0.000	0.000
235	A	239	ASP	-1	-0.855	-0.929	41.537	-14.361	-14.361	0.000	0.000	0.000	0.000
236	A	240	TYR	0	-0.031	-0.053	36.334	-0.602	-0.602	0.000	0.000	0.000	0.000
237	A	241	ILE	0	-0.029	-0.001	35.979	0.458	0.458	0.000	0.000	0.000	0.000
238	A	242	SER	0	-0.063	-0.043	35.932	-0.421	-0.421	0.000	0.000	0.000	0.000
239	A	243	LEU	0	-0.003	0.001	30.177	0.040	0.040	0.000	0.000	0.000	0.000
240	A	244	HIS	1	0.798	0.910	33.090	16.844	16.844	0.000	0.000	0.000	0.000
241	A	245	GLN	0	0.002	-0.003	27.208	0.206	0.206	0.000	0.000	0.000	0.000
242	A	246	TYR	0	-0.016	-0.024	29.437	-0.225	-0.225	0.000	0.000	0.000	0.000
243	A	247	TYR	0	-0.002	-0.002	24.149	-0.248	-0.248	0.000	0.000	0.000	0.000
244	A	248	GLY	0	0.036	-0.012	26.309	0.550	0.550	0.000	0.000	0.000	0.000
245	A	249	ASN	0	-0.027	-0.002	22.021	0.477	0.477	0.000	0.000	0.000	0.000
246	A	250	ARG	1	0.880	0.918	25.259	19.132	19.132	0.000	0.000	0.000	0.000
247	A	251	ASP	-1	-0.877	-0.940	25.094	-21.970	-21.970	0.000	0.000	0.000	0.000
248	A	252	ASN	0	-0.064	-0.037	24.465	-0.437	-0.437	0.000	0.000	0.000	0.000
249	A	253	ASP	-1	-0.792	-0.877	19.518	-28.508	-28.508	0.000	0.000	0.000	0.000
250	A	254	THR	0	-0.034	-0.054	16.805	0.046	0.046	0.000	0.000	0.000	0.000
251	A	255	ALA	0	0.052	0.030	15.246	-1.027	-1.027	0.000	0.000	0.000	0.000
252	A	256	ASN	0	-0.003	0.000	16.201	-1.852	-1.852	0.000	0.000	0.000	0.000
253	A	257	TYR	0	-0.072	-0.053	18.957	0.338	0.338	0.000	0.000	0.000	0.000
254	A	258	LEU	0	0.021	-0.002	14.299	0.354	0.354	0.000	0.000	0.000	0.000
255	A	259	ALA	0	0.028	0.037	16.300	-1.311	-1.311	0.000	0.000	0.000	0.000
256	A	260	LEU	0	0.002	0.010	17.182	0.453	0.453	0.000	0.000	0.000	0.000
257	A	261	SER	0	-0.013	-0.002	17.204	0.730	0.730	0.000	0.000	0.000	0.000
258	A	262	LEU	0	0.014	0.002	15.457	0.358	0.358	0.000	0.000	0.000	0.000
259	A	263	GLU	-1	-0.808	-0.895	19.529	-21.349	-21.349	0.000	0.000	0.000	0.000
260	A	264	MET	0	-0.015	0.005	22.646	0.696	0.696	0.000	0.000	0.000	0.000
261	A	265	ASP	-1	-0.773	-0.857	20.737	-27.116	-27.116	0.000	0.000	0.000	0.000
262	A	266	ASP	-1	-0.909	-0.953	22.857	-21.935	-21.935	0.000	0.000	0.000	0.000
263	A	267	PHE	0	-0.019	-0.006	25.115	1.086	1.086	0.000	0.000	0.000	0.000
264	A	268	ILE	0	0.010	-0.003	24.957	0.868	0.868	0.000	0.000	0.000	0.000
265	A	269	ARG	1	0.827	0.890	21.325	27.244	27.244	0.000	0.000	0.000	0.000
266	A	270	SER	0	0.001	0.005	28.069	0.853	0.853	0.000	0.000	0.000	0.000
267	A	271	VAL	0	-0.007	-0.011	30.862	0.708	0.708	0.000	0.000	0.000	0.000
268	A	272	VAL	0	0.002	0.005	29.970	0.604	0.604	0.000	0.000	0.000	0.000
269	A	273	ALA	0	0.011	0.009	31.984	0.576	0.576	0.000	0.000	0.000	0.000
270	A	274	ILE	0	-0.025	-0.005	33.748	0.644	0.644	0.000	0.000	0.000	0.000
271	A	275	ALA	0	0.030	0.010	36.063	0.601	0.601	0.000	0.000	0.000	0.000
272	A	276	ASP	-1	-0.787	-0.870	34.218	-17.373	-17.373	0.000	0.000	0.000	0.000
273	A	277	TYR	0	0.002	0.006	37.476	0.590	0.590	0.000	0.000	0.000	0.000
274	A	278	VAL	0	-0.020	-0.006	39.634	0.497	0.497	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.865	0.948	38.463	16.101	16.101	0.000	0.000	0.000	0.000
276	A	280	ALA	0	-0.014	-0.013	40.580	0.377	0.377	0.000	0.000	0.000	0.000
277	A	281	LYS	1	0.789	0.892	42.494	13.869	13.869	0.000	0.000	0.000	0.000
278	A	282	LYS	1	0.806	0.876	45.270	13.463	13.463	0.000	0.000	0.000	0.000
279	A	283	ARG	1	0.911	0.965	45.152	13.238	13.238	0.000	0.000	0.000	0.000
280	A	284	SER	0	0.025	0.032	43.963	0.070	0.070	0.000	0.000	0.000	0.000
281	A	285	LYS	1	0.912	0.944	43.066	13.636	13.636	0.000	0.000	0.000	0.000
282	A	286	LYS	1	0.912	0.972	41.592	13.795	13.795	0.000	0.000	0.000	0.000
283	A	287	THR	0	0.002	0.008	35.547	0.195	0.195	0.000	0.000	0.000	0.000
284	A	288	ILE	0	-0.006	0.032	37.515	-0.043	-0.043	0.000	0.000	0.000	0.000
285	A	289	HIS	0	0.019	0.016	33.699	-0.848	-0.848	0.000	0.000	0.000	0.000
286	A	290	LEU	0	0.009	0.000	30.691	0.415	0.415	0.000	0.000	0.000	0.000
287	A	291	SER	0	0.025	0.008	33.385	-0.319	-0.319	0.000	0.000	0.000	0.000
288	A	292	PHE	0	0.029	0.008	27.736	0.252	0.252	0.000	0.000	0.000	0.000
289	A	293	ASP	-1	-0.802	-0.916	31.786	-16.827	-16.827	0.000	0.000	0.000	0.000
290	A	294	GLU	-1	-0.793	-0.876	33.354	-15.808	-15.808	0.000	0.000	0.000	0.000
291	A	295	TRP	0	0.028	0.008	24.950	-0.602	-0.602	0.000	0.000	0.000	0.000
292	A	296	ASN	0	0.026	0.023	27.829	-0.770	-0.770	0.000	0.000	0.000	0.000
293	A	297	VAL	0	-0.030	-0.009	24.682	0.031	0.031	0.000	0.000	0.000	0.000
294	A	298	TRP	0	-0.036	-0.013	27.718	0.527	0.527	0.000	0.000	0.000	0.000
295	A	299	TYR	0	-0.071	-0.050	26.537	-0.104	-0.104	0.000	0.000	0.000	0.000
296	A	300	HIS	1	0.811	0.913	27.253	20.751	20.751	0.000	0.000	0.000	0.000
297	A	301	SER	0	0.034	-0.001	32.469	0.400	0.400	0.000	0.000	0.000	0.000
298	A	302	ASN	0	-0.016	-0.005	34.600	0.142	0.142	0.000	0.000	0.000	0.000
299	A	303	GLU	-1	-0.808	-0.898	37.254	-14.809	-14.809	0.000	0.000	0.000	0.000
300	A	304	ALA	0	-0.006	0.002	39.236	0.380	0.380	0.000	0.000	0.000	0.000
301	A	305	ASP	-1	-0.774	-0.896	39.320	-14.845	-14.845	0.000	0.000	0.000	0.000
302	A	306	LYS	1	0.755	0.864	39.882	15.139	15.139	0.000	0.000	0.000	0.000
303	A	307	LEU	0	-0.044	-0.015	44.093	0.301	0.301	0.000	0.000	0.000	0.000
304	A	308	ILE	0	-0.043	-0.006	44.770	0.244	0.244	0.000	0.000	0.000	0.000
305	A	309	GLU	-1	-0.896	-0.947	47.577	-11.540	-11.540	0.000	0.000	0.000	0.000
306	A	310	PRO	0	-0.042	-0.024	51.051	-0.094	-0.094	0.000	0.000	0.000	0.000
307	A	311	TRP	0	-0.072	-0.059	52.270	0.175	0.175	0.000	0.000	0.000	0.000
308	A	312	THR	0	0.024	0.027	50.660	0.123	0.123	0.000	0.000	0.000	0.000
309	A	313	VAL	0	-0.024	-0.023	51.742	-0.043	-0.043	0.000	0.000	0.000	0.000
310	A	314	ALA	0	-0.016	0.001	47.558	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	315	PRO	0	0.027	0.030	46.393	-0.121	-0.121	0.000	0.000	0.000	0.000
312	A	316	PRO	0	-0.010	0.003	42.375	-0.154	-0.154	0.000	0.000	0.000	0.000
313	A	317	LEU	0	-0.025	-0.014	41.794	-0.191	-0.191	0.000	0.000	0.000	0.000
314	A	318	LEU	0	-0.007	-0.020	37.141	-0.119	-0.119	0.000	0.000	0.000	0.000
315	A	319	GLU	-1	-0.773	-0.843	36.271	-15.427	-15.427	0.000	0.000	0.000	0.000
316	A	320	ASP	-1	-0.750	-0.848	31.165	-18.560	-18.560	0.000	0.000	0.000	0.000
317	A	321	ILE	0	-0.006	0.013	31.087	-0.149	-0.149	0.000	0.000	0.000	0.000
318	A	322	TYR	0	-0.075	-0.051	26.762	-0.220	-0.220	0.000	0.000	0.000	0.000
319	A	323	ASN	0	0.015	-0.007	23.714	-0.414	-0.414	0.000	0.000	0.000	0.000
320	A	324	PHE	0	0.031	0.030	16.610	0.183	0.183	0.000	0.000	0.000	0.000
321	A	325	GLU	-1	-0.735	-0.833	19.067	-26.567	-26.567	0.000	0.000	0.000	0.000
322	A	326	ASP	-1	-0.728	-0.862	20.073	-23.239	-23.239	0.000	0.000	0.000	0.000
323	A	327	ALA	0	-0.022	-0.004	21.109	-0.026	-0.026	0.000	0.000	0.000	0.000
324	A	328	LEU	0	0.005	0.019	14.987	-0.530	-0.530	0.000	0.000	0.000	0.000
325	A	329	LEU	0	0.021	0.027	17.665	-0.922	-0.922	0.000	0.000	0.000	0.000
326	A	330	VAL	0	0.031	0.000	19.620	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	331	GLY	0	0.019	0.000	18.438	0.241	0.241	0.000	0.000	0.000	0.000
328	A	332	CYS	0	-0.040	-0.025	15.828	-1.059	-1.059	0.000	0.000	0.000	0.000
329	A	333	MET	0	-0.021	-0.004	17.844	0.267	0.267	0.000	0.000	0.000	0.000
330	A	334	LEU	0	-0.014	0.007	21.158	0.592	0.592	0.000	0.000	0.000	0.000
331	A	335	ILE	0	0.009	0.005	15.243	0.441	0.441	0.000	0.000	0.000	0.000
332	A	336	THR	0	-0.036	-0.035	19.226	-0.375	-0.375	0.000	0.000	0.000	0.000
333	A	337	LEU	0	-0.023	-0.011	21.012	0.791	0.791	0.000	0.000	0.000	0.000
334	A	338	MET	0	-0.025	0.001	20.780	-0.058	-0.058	0.000	0.000	0.000	0.000
335	A	339	LYS	1	0.838	0.922	16.089	34.978	34.978	0.000	0.000	0.000	0.000
336	A	340	HIS	1	0.805	0.884	21.614	25.571	25.571	0.000	0.000	0.000	0.000
337	A	341	ALA	0	0.105	0.069	25.049	1.045	1.045	0.000	0.000	0.000	0.000
338	A	342	ASP	-1	-0.864	-0.922	26.723	-21.787	-21.787	0.000	0.000	0.000	0.000
339	A	343	ARG	1	0.713	0.805	28.457	19.606	19.606	0.000	0.000	0.000	0.000
340	A	344	VAL	0	-0.004	0.001	28.019	0.776	0.776	0.000	0.000	0.000	0.000
341	A	345	LYS	1	0.791	0.901	30.012	19.359	19.359	0.000	0.000	0.000	0.000
342	A	346	ILE	0	0.037	0.014	32.548	0.089	0.089	0.000	0.000	0.000	0.000
343	A	347	ALA	0	-0.050	-0.025	29.569	-0.295	-0.295	0.000	0.000	0.000	0.000
344	A	348	CYS	0	-0.101	-0.039	31.544	0.229	0.229	0.000	0.000	0.000	0.000
345	A	349	LEU	0	0.036	0.036	27.884	0.022	0.022	0.000	0.000	0.000	0.000
346	A	350	ALA	0	-0.016	-0.007	31.000	0.662	0.662	0.000	0.000	0.000	0.000
347	A	351	GLN	0	0.020	0.002	32.666	-0.065	-0.065	0.000	0.000	0.000	0.000
348	A	352	LEU	0	0.021	0.009	33.890	-0.393	-0.393	0.000	0.000	0.000	0.000
349	A	353	VAL	0	-0.002	-0.015	35.372	-0.211	-0.211	0.000	0.000	0.000	0.000
350	A	354	ASN	0	-0.028	-0.035	37.125	0.078	0.078	0.000	0.000	0.000	0.000
351	A	355	VAL	0	0.008	0.001	36.737	-0.275	-0.275	0.000	0.000	0.000	0.000
352	A	356	ILE	0	-0.043	-0.034	32.787	-0.233	-0.233	0.000	0.000	0.000	0.000
353	A	357	ALA	0	0.041	0.058	32.792	-0.389	-0.389	0.000	0.000	0.000	0.000
354	A	358	PRO	0	-0.021	-0.011	29.574	-0.332	-0.332	0.000	0.000	0.000	0.000
355	A	359	ILE	0	-0.002	-0.003	31.016	-0.230	-0.230	0.000	0.000	0.000	0.000
356	A	360	MET	0	-0.006	0.029	34.116	0.230	0.230	0.000	0.000	0.000	0.000
357	A	361	THR	0	0.008	-0.021	36.565	-0.040	-0.040	0.000	0.000	0.000	0.000
358	A	362	GLU	-1	-0.860	-0.924	40.152	-14.938	-14.938	0.000	0.000	0.000	0.000
359	A	363	LYS	1	0.933	0.962	42.531	12.492	12.492	0.000	0.000	0.000	0.000
360	A	364	ASN	0	-0.054	-0.051	46.245	0.059	0.059	0.000	0.000	0.000	0.000
361	A	365	GLY	0	-0.003	0.026	44.292	0.093	0.093	0.000	0.000	0.000	0.000
362	A	366	PRO	0	0.014	0.012	39.580	0.063	0.063	0.000	0.000	0.000	0.000
363	A	367	ALA	0	0.049	0.028	38.592	0.001	0.001	0.000	0.000	0.000	0.000
364	A	368	TRP	0	-0.030	-0.019	31.548	-0.350	-0.350	0.000	0.000	0.000	0.000
365	A	369	LYS	1	0.828	0.917	29.967	19.479	19.479	0.000	0.000	0.000	0.000
366	A	370	GLN	0	0.014	-0.002	29.328	-0.640	-0.640	0.000	0.000	0.000	0.000
367	A	371	THR	0	-0.024	-0.037	24.133	-0.129	-0.129	0.000	0.000	0.000	0.000
368	A	372	ILE	0	0.015	-0.001	24.433	-0.930	-0.930	0.000	0.000	0.000	0.000
369	A	373	TYR	0	-0.043	-0.034	25.512	-0.343	-0.343	0.000	0.000	0.000	0.000
370	A	374	TYR	0	0.031	-0.001	23.566	0.037	0.037	0.000	0.000	0.000	0.000
371	A	375	PRO	0	0.006	0.020	20.458	-0.235	-0.235	0.000	0.000	0.000	0.000
372	A	376	PHE	0	0.055	0.009	22.249	-0.336	-0.336	0.000	0.000	0.000	0.000
373	A	377	MET	0	-0.012	0.004	25.451	0.329	0.329	0.000	0.000	0.000	0.000
374	A	378	HIS	0	0.006	0.001	21.249	-0.648	-0.648	0.000	0.000	0.000	0.000
375	A	379	ALA	0	0.022	0.007	22.384	-0.191	-0.191	0.000	0.000	0.000	0.000
376	A	380	SER	0	-0.008	-0.006	23.481	0.341	0.341	0.000	0.000	0.000	0.000
377	A	381	VAL	0	-0.032	-0.010	26.340	0.421	0.421	0.000	0.000	0.000	0.000
378	A	382	TYR	0	-0.036	-0.030	22.423	0.178	0.178	0.000	0.000	0.000	0.000
379	A	383	GLY	0	0.019	0.027	23.207	-0.594	-0.594	0.000	0.000	0.000	0.000
380	A	384	ARG	1	0.789	0.888	24.029	21.006	21.006	0.000	0.000	0.000	0.000
381	A	385	GLY	0	0.077	0.048	26.558	-0.247	-0.247	0.000	0.000	0.000	0.000
382	A	386	VAL	0	0.015	0.007	23.958	0.023	0.023	0.000	0.000	0.000	0.000
383	A	387	ALA	0	0.026	0.025	22.046	-1.149	-1.149	0.000	0.000	0.000	0.000
384	A	388	LEU	0	-0.022	-0.012	18.512	0.806	0.806	0.000	0.000	0.000	0.000
385	A	389	HIS	0	0.023	-0.006	17.723	-0.044	-0.044	0.000	0.000	0.000	0.000
386	A	390	PRO	0	-0.029	-0.008	13.948	-1.192	-1.192	0.000	0.000	0.000	0.000
387	A	391	VAL	0	-0.006	0.006	11.805	0.086	0.086	0.000	0.000	0.000	0.000
388	A	392	ILE	0	0.022	-0.006	8.263	-2.586	-2.586	0.000	0.000	0.000	0.000
389	A	393	SER	0	-0.048	-0.007	6.301	3.336	3.336	0.000	0.000	0.000	0.000
390	A	394	SER	0	0.037	-0.019	5.818	-11.202	-11.202	0.000	0.000	0.000	0.000
392	A	396	LYS	1	0.915	0.967	6.023	53.573	53.573	0.000	0.000	0.000	0.000
393	A	397	TYR	0	-0.034	-0.025	9.428	-1.486	-1.486	0.000	0.000	0.000	0.000
394	A	398	ASP	-1	-0.830	-0.907	12.057	-33.037	-33.037	0.000	0.000	0.000	0.000
395	A	399	SER	0	-0.052	-0.052	15.871	-0.599	-0.599	0.000	0.000	0.000	0.000
396	A	400	LYS	1	0.808	0.895	18.049	22.996	22.996	0.000	0.000	0.000	0.000
397	A	401	ASP	-1	-0.837	-0.897	21.542	-22.286	-22.286	0.000	0.000	0.000	0.000
398	A	402	PHE	0	-0.020	-0.011	18.359	0.432	0.432	0.000	0.000	0.000	0.000
399	A	403	THR	0	0.037	0.019	17.421	-0.136	-0.136	0.000	0.000	0.000	0.000
400	A	404	ASP	-1	-0.961	-0.978	13.757	-36.674	-36.674	0.000	0.000	0.000	0.000
401	A	405	VAL	0	0.007	0.009	12.922	-1.253	-1.253	0.000	0.000	0.000	0.000
402	A	406	PRO	0	-0.027	-0.016	9.789	-3.536	-3.536	0.000	0.000	0.000	0.000
403	A	407	TYR	0	0.029	0.012	5.913	0.887	0.887	0.000	0.000	0.000	0.000
404	A	408	LEU	0	-0.026	0.003	7.046	0.880	0.880	0.000	0.000	0.000	0.000
405	A	409	GLU	-1	-0.814	-0.887	8.666	-33.948	-33.948	0.000	0.000	0.000	0.000
406	A	410	SER	0	-0.040	-0.050	11.351	-0.906	-0.906	0.000	0.000	0.000	0.000
407	A	411	ILE	0	-0.020	-0.007	13.357	0.900	0.900	0.000	0.000	0.000	0.000
408	A	412	ALA	0	0.013	0.010	15.645	-0.845	-0.845	0.000	0.000	0.000	0.000
409	A	413	VAL	0	0.007	0.006	17.404	1.040	1.040	0.000	0.000	0.000	0.000
410	A	414	TYR	0	-0.052	-0.053	21.161	-0.749	-0.749	0.000	0.000	0.000	0.000
411	A	415	ASN	0	-0.036	-0.037	22.991	1.389	1.389	0.000	0.000	0.000	0.000
412	A	416	GLU	-1	-0.840	-0.903	26.378	-21.276	-21.276	0.000	0.000	0.000	0.000
413	A	417	GLU	-1	-0.966	-0.981	28.251	-17.954	-17.954	0.000	0.000	0.000	0.000
414	A	418	LYS	1	0.904	0.947	27.870	21.677	21.677	0.000	0.000	0.000	0.000
415	A	419	GLU	-1	-0.959	-0.959	26.822	-21.108	-21.108	0.000	0.000	0.000	0.000
416	A	420	GLU	-1	-0.862	-0.922	23.659	-24.754	-24.754	0.000	0.000	0.000	0.000
417	A	421	VAL	0	-0.031	-0.021	18.041	0.035	0.035	0.000	0.000	0.000	0.000
418	A	422	THR	0	-0.022	-0.003	18.865	-0.515	-0.515	0.000	0.000	0.000	0.000
419	A	423	ILE	0	-0.021	-0.012	12.479	0.097	0.097	0.000	0.000	0.000	0.000
420	A	424	PHE	0	0.027	0.010	15.551	0.191	0.191	0.000	0.000	0.000	0.000
421	A	425	ALA	0	0.008	-0.001	10.462	-1.743	-1.743	0.000	0.000	0.000	0.000
422	A	426	VAL	0	0.012	0.002	12.395	0.867	0.867	0.000	0.000	0.000	0.000
423	A	427	ASN	0	-0.047	-0.024	7.167	-5.152	-5.152	0.000	0.000	0.000	0.000
424	A	428	ARG	1	0.794	0.847	9.396	42.929	42.929	0.000	0.000	0.000	0.000
425	A	429	ASP	-1	-0.846	-0.917	6.914	-55.456	-55.456	0.000	0.000	0.000	0.000
426	A	430	MET	0	-0.009	-0.013	9.279	2.182	2.182	0.000	0.000	0.000	0.000
427	A	431	GLU	-1	-1.001	-0.988	10.593	-36.034	-36.034	0.000	0.000	0.000	0.000
428	A	432	ASP	-1	-0.898	-0.958	6.214	-59.300	-59.300	0.000	0.000	0.000	0.000
429	A	433	ALA	0	-0.045	-0.024	6.849	1.049	1.049	0.000	0.000	0.000	0.000
434	A	438	CYS	0	-0.008	-0.005	5.762	0.771	0.771	0.000	0.000	0.000	0.000
435	A	439	ASP	-1	-0.851	-0.925	9.347	-41.028	-41.028	0.000	0.000	0.000	0.000
436	A	440	VAL	0	0.037	0.011	11.319	1.519	1.519	0.000	0.000	0.000	0.000
437	A	441	ARG	1	0.849	0.904	11.728	44.009	44.009	0.000	0.000	0.000	0.000
438	A	442	SER	0	0.022	0.042	16.909	0.985	0.985	0.000	0.000	0.000	0.000
439	A	443	PHE	0	-0.083	-0.051	17.098	1.657	1.657	0.000	0.000	0.000	0.000
440	A	444	GLU	-1	-0.788	-0.888	19.855	-28.099	-28.099	0.000	0.000	0.000	0.000
441	A	445	ASP	-1	-0.948	-0.980	22.299	-23.823	-23.823	0.000	0.000	0.000	0.000
442	A	446	TYR	0	0.048	0.051	19.849	-0.276	-0.276	0.000	0.000	0.000	0.000
443	A	447	ARG	1	0.854	0.937	19.449	25.908	25.908	0.000	0.000	0.000	0.000
444	A	448	VAL	0	0.017	0.004	15.237	0.232	0.232	0.000	0.000	0.000	0.000
445	A	449	ILE	0	-0.096	-0.047	18.454	1.283	1.283	0.000	0.000	0.000	0.000
446	A	450	GLU	-1	-0.788	-0.879	19.767	-25.260	-25.260	0.000	0.000	0.000	0.000
447	A	451	HIS	0	-0.010	0.001	11.408	-0.634	-0.634	0.000	0.000	0.000	0.000
448	A	452	ILE	0	-0.037	-0.009	16.866	0.482	0.482	0.000	0.000	0.000	0.000
449	A	453	VAL	0	0.014	0.004	14.678	-1.916	-1.916	0.000	0.000	0.000	0.000
450	A	454	LEU	0	-0.039	-0.010	17.013	2.158	2.158	0.000	0.000	0.000	0.000
451	A	455	GLU	-1	-0.814	-0.915	15.097	-38.475	-38.475	0.000	0.000	0.000	0.000
452	A	456	HIS	0	0.012	-0.004	17.241	1.330	1.330	0.000	0.000	0.000	0.000
453	A	457	ASP	-1	-0.822	-0.886	17.581	-32.430	-32.430	0.000	0.000	0.000	0.000
454	A	458	ASN	0	-0.042	-0.016	19.114	-0.164	-0.164	0.000	0.000	0.000	0.000
455	A	459	VAL	0	0.075	0.025	17.863	0.694	0.694	0.000	0.000	0.000	0.000
456	A	460	LYS	1	0.802	0.880	20.731	24.472	24.472	0.000	0.000	0.000	0.000
457	A	461	GLN	0	-0.073	-0.030	23.895	0.980	0.980	0.000	0.000	0.000	0.000
458	A	462	THR	0	0.009	0.007	25.236	-0.569	-0.569	0.000	0.000	0.000	0.000
459	A	463	ASN	0	-0.035	-0.014	27.231	-0.400	-0.400	0.000	0.000	0.000	0.000
460	A	464	SER	0	-0.027	-0.031	29.853	0.449	0.449	0.000	0.000	0.000	0.000
461	A	465	ALA	0	0.028	0.019	33.724	-0.211	-0.211	0.000	0.000	0.000	0.000
462	A	466	GLN	0	-0.038	-0.021	36.720	-0.256	-0.256	0.000	0.000	0.000	0.000
463	A	467	SER	0	-0.032	-0.010	32.482	-0.195	-0.195	0.000	0.000	0.000	0.000
464	A	468	SER	0	0.020	0.009	29.193	-0.041	-0.041	0.000	0.000	0.000	0.000
465	A	469	PRO	0	-0.022	-0.007	26.649	-0.371	-0.371	0.000	0.000	0.000	0.000
466	A	470	VAL	0	-0.004	0.011	22.300	-1.020	-1.020	0.000	0.000	0.000	0.000
467	A	471	VAL	0	0.011	0.005	24.156	0.622	0.622	0.000	0.000	0.000	0.000
468	A	472	PRO	0	-0.038	-0.023	21.387	-0.774	-0.774	0.000	0.000	0.000	0.000
469	A	473	HIS	0	-0.035	-0.017	16.946	2.297	2.297	0.000	0.000	0.000	0.000
470	A	474	ARG	1	0.840	0.881	19.872	24.905	24.905	0.000	0.000	0.000	0.000
471	A	475	ASN	0	-0.030	-0.007	18.840	0.728	0.728	0.000	0.000	0.000	0.000
472	A	476	GLY	0	0.022	0.017	14.662	-0.983	-0.983	0.000	0.000	0.000	0.000
473	A	477	ASP	-1	-0.816	-0.882	10.805	-52.432	-52.432	0.000	0.000	0.000	0.000
474	A	478	ALA	0	-0.015	-0.005	11.773	-1.410	-1.410	0.000	0.000	0.000	0.000
475	A	479	GLN	0	-0.035	-0.013	11.561	4.364	4.364	0.000	0.000	0.000	0.000
476	A	480	LEU	0	-0.013	-0.009	12.267	-3.289	-3.289	0.000	0.000	0.000	0.000
477	A	481	SER	0	-0.007	-0.011	11.987	3.716	3.716	0.000	0.000	0.000	0.000
478	A	482	ASP	-1	-0.917	-0.959	11.073	-48.426	-48.426	0.000	0.000	0.000	0.000
479	A	483	ARG	1	0.838	0.916	13.358	28.505	28.505	0.000	0.000	0.000	0.000
480	A	484	LYS	1	0.925	0.971	6.615	57.878	57.878	0.000	0.000	0.000	0.000
481	A	485	VAL	0	0.035	0.017	11.099	1.406	1.406	0.000	0.000	0.000	0.000
482	A	486	SER	0	-0.036	-0.021	7.314	-7.684	-7.684	0.000	0.000	0.000	0.000
483	A	487	ALA	0	0.020	0.007	7.238	6.347	6.347	0.000	0.000	0.000	0.000
484	A	488	THR	0	-0.047	-0.057	6.716	-12.651	-12.651	0.000	0.000	0.000	0.000
485	A	489	LEU	0	-0.024	-0.006	6.800	6.763	6.763	0.000	0.000	0.000	0.000
486	A	490	PRO	0	0.044	0.019	7.889	-5.564	-5.564	0.000	0.000	0.000	0.000
487	A	491	LYS	1	0.889	0.974	9.661	36.425	36.425	0.000	0.000	0.000	0.000
488	A	492	LEU	0	-0.040	-0.017	10.507	3.447	3.447	0.000	0.000	0.000	0.000
489	A	493	SER	0	0.021	-0.002	11.089	2.261	2.261	0.000	0.000	0.000	0.000
490	A	494	TRP	0	-0.030	-0.009	12.782	-2.265	-2.265	0.000	0.000	0.000	0.000
491	A	495	ASN	0	-0.003	-0.011	11.802	0.825	0.825	0.000	0.000	0.000	0.000
492	A	496	VAL	0	0.006	-0.002	14.467	-0.021	-0.021	0.000	0.000	0.000	0.000
493	A	497	ILE	0	-0.004	0.009	11.375	0.737	0.737	0.000	0.000	0.000	0.000
494	A	498	ARG	1	0.791	0.884	15.913	26.052	26.052	0.000	0.000	0.000	0.000
495	A	499	LEU	0	0.000	-0.013	15.452	-0.864	-0.864	0.000	0.000	0.000	0.000
496	A	500	GLY	0	0.051	0.021	19.646	0.896	0.896	0.000	0.000	0.000	0.000
497	A	501	LYS	0	0.009	0.007	22.990	0.189	0.189	0.000	0.000	0.000	0.000

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