FMO DATABASE

FMODB ID: LQ4Y9

Calculation Name: 1V02-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V02

Chain ID: A

ChEMBL ID:

UniProt ID: Q41290

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	483
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-10328569.011914
FMO2-HF: Nuclear repulsion	10134377.413063
FMO2-HF: Total energy	-194191.598851
FMO2-MP2: Total energy	-194756.917156

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:13:ARG)

Summations of interaction energy for fragment #1(A:13:ARG)

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.
-492.076	-485.479	28.587	-17.405	-17.778	-0.182

Interaction energy analysis for fragmet #1(A:13:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.699 / q_NPA : 1.834

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	15	SER	0	-0.005	-0.018	2.233	-28.901	-24.002	1.763	-3.566	-3.096	-0.045
4	A	16	PRO	0	0.000	-0.017	5.082	2.441	2.493	-0.001	-0.004	-0.047	0.000
7	A	19	ILE	0	-0.056	-0.017	3.717	-3.327	-3.204	-0.001	-0.032	-0.091	0.000
357	A	370	PRO	0	-0.058	-0.016	3.569	3.582	3.843	0.004	-0.061	-0.204	0.000
366	A	379	MET	0	-0.043	0.009	2.828	2.948	3.726	0.060	-0.247	-0.591	-0.003
415	A	428	ASP	-1	-0.782	-0.893	1.690	-196.435	-196.598	20.990	-11.188	-9.640	-0.137
416	A	429	TYR	0	0.021	-0.007	4.567	-1.003	-0.898	-0.001	-0.023	-0.080	0.000
418	A	431	GLN	0	-0.009	-0.001	4.041	-11.658	-11.506	-0.001	-0.040	-0.110	0.000
419	A	432	ARG	1	0.844	0.902	1.769	122.849	123.239	5.774	-2.244	-3.919	0.003
5	A	17	TRP	0	0.006	-0.003	6.983	2.053	2.053	0.000	0.000	0.000	0.000
6	A	18	GLU	-1	-0.867	-0.919	6.468	-72.580	-72.580	0.000	0.000	0.000	0.000
8	A	20	PRO	0	-0.006	-0.001	7.569	4.994	4.994	0.000	0.000	0.000	0.000
9	A	21	ARG	1	0.987	0.990	10.908	38.408	38.408	0.000	0.000	0.000	0.000
10	A	22	ARG	1	0.940	0.974	13.896	29.254	29.254	0.000	0.000	0.000	0.000
11	A	23	ASP	-1	-0.919	-0.963	16.965	-30.762	-30.762	0.000	0.000	0.000	0.000
12	A	24	TRP	0	-0.068	-0.028	10.738	0.031	0.031	0.000	0.000	0.000	0.000
13	A	25	PHE	0	-0.009	-0.003	14.236	0.377	0.377	0.000	0.000	0.000	0.000
14	A	26	PRO	0	0.025	0.011	19.531	0.771	0.771	0.000	0.000	0.000	0.000
15	A	27	PRO	0	0.034	0.012	22.792	-0.454	-0.454	0.000	0.000	0.000	0.000
16	A	28	SER	0	-0.009	-0.003	24.697	-0.393	-0.393	0.000	0.000	0.000	0.000
17	A	29	PHE	0	-0.054	-0.003	18.629	0.350	0.350	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.002	-0.002	22.457	-0.235	-0.235	0.000	0.000	0.000	0.000
19	A	31	PHE	0	-0.002	-0.019	15.220	-1.469	-1.469	0.000	0.000	0.000	0.000
20	A	32	GLY	0	0.095	0.029	19.240	1.405	1.405	0.000	0.000	0.000	0.000
21	A	33	ALA	0	-0.052	-0.019	18.647	-1.983	-1.983	0.000	0.000	0.000	0.000
22	A	34	ALA	0	0.030	0.009	20.210	1.577	1.577	0.000	0.000	0.000	0.000
23	A	35	THR	0	-0.045	-0.015	21.614	-0.569	-0.569	0.000	0.000	0.000	0.000
24	A	36	SER	0	0.029	0.001	24.306	0.227	0.227	0.000	0.000	0.000	0.000
25	A	37	ALA	0	0.024	0.022	27.255	-0.172	-0.172	0.000	0.000	0.000	0.000
26	A	38	TYR	0	-0.026	-0.034	29.581	0.122	0.122	0.000	0.000	0.000	0.000
27	A	39	GLN	0	0.016	0.004	22.762	0.211	0.211	0.000	0.000	0.000	0.000
28	A	40	ILE	0	0.022	0.000	25.360	-0.646	-0.646	0.000	0.000	0.000	0.000
29	A	41	GLU	-1	-0.775	-0.840	28.057	-18.449	-18.449	0.000	0.000	0.000	0.000
30	A	42	GLY	0	0.036	0.039	31.844	0.268	0.268	0.000	0.000	0.000	0.000
31	A	43	ALA	0	0.026	0.004	33.695	0.256	0.256	0.000	0.000	0.000	0.000
32	A	44	TRP	0	0.016	0.022	36.182	0.522	0.522	0.000	0.000	0.000	0.000
33	A	45	ASN	0	-0.026	-0.012	37.719	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	46	GLU	-1	-0.791	-0.875	40.046	-15.426	-15.426	0.000	0.000	0.000	0.000
35	A	47	ASP	-1	-0.834	-0.910	42.273	-14.535	-14.535	0.000	0.000	0.000	0.000
36	A	48	GLY	0	-0.035	-0.013	44.537	0.156	0.156	0.000	0.000	0.000	0.000
37	A	49	LYS	1	0.763	0.883	36.502	16.667	16.667	0.000	0.000	0.000	0.000
38	A	50	GLY	0	0.003	0.010	42.310	0.206	0.206	0.000	0.000	0.000	0.000
39	A	51	PRO	0	-0.028	-0.010	40.005	-0.432	-0.432	0.000	0.000	0.000	0.000
40	A	52	SER	0	0.029	-0.008	35.633	0.042	0.042	0.000	0.000	0.000	0.000
41	A	53	THR	0	0.022	-0.009	34.646	0.137	0.137	0.000	0.000	0.000	0.000
42	A	54	TRP	0	0.086	0.034	28.150	0.033	0.033	0.000	0.000	0.000	0.000
43	A	55	ASP	-1	-0.751	-0.843	33.783	-17.021	-17.021	0.000	0.000	0.000	0.000
44	A	56	HIS	0	-0.013	-0.009	36.364	0.100	0.100	0.000	0.000	0.000	0.000
45	A	57	PHE	0	0.012	0.007	30.370	0.333	0.333	0.000	0.000	0.000	0.000
46	A	58	CYS	0	-0.019	0.017	31.660	-0.132	-0.132	0.000	0.000	0.000	0.000
47	A	59	HIS	1	0.787	0.898	34.484	16.460	16.460	0.000	0.000	0.000	0.000
48	A	60	ASN	0	-0.097	-0.048	38.080	0.657	0.657	0.000	0.000	0.000	0.000
49	A	61	PHE	0	-0.003	0.010	35.486	0.304	0.304	0.000	0.000	0.000	0.000
50	A	62	PRO	0	0.066	0.034	33.930	-0.501	-0.501	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.938	-0.967	32.718	-17.096	-17.096	0.000	0.000	0.000	0.000
52	A	64	TRP	0	0.007	0.003	30.975	-0.396	-0.396	0.000	0.000	0.000	0.000
53	A	65	ILE	0	-0.043	-0.005	27.760	-0.641	-0.641	0.000	0.000	0.000	0.000
54	A	66	VAL	0	-0.024	-0.008	23.957	0.400	0.400	0.000	0.000	0.000	0.000
55	A	67	ASP	-1	-0.784	-0.868	26.852	-22.135	-22.135	0.000	0.000	0.000	0.000
56	A	68	ARG	1	0.781	0.883	28.631	17.820	17.820	0.000	0.000	0.000	0.000
57	A	69	SER	0	-0.067	-0.044	28.429	0.559	0.559	0.000	0.000	0.000	0.000
58	A	70	ASN	0	0.012	-0.025	31.167	-0.149	-0.149	0.000	0.000	0.000	0.000
59	A	71	GLY	0	0.080	0.059	30.649	-0.522	-0.522	0.000	0.000	0.000	0.000
60	A	72	ASP	-1	-0.894	-0.954	31.591	-17.026	-17.026	0.000	0.000	0.000	0.000
61	A	73	VAL	0	-0.013	-0.020	32.138	0.381	0.381	0.000	0.000	0.000	0.000
62	A	74	ALA	0	0.037	0.021	28.835	-0.200	-0.200	0.000	0.000	0.000	0.000
63	A	75	ALA	0	-0.004	-0.002	26.415	-0.454	-0.454	0.000	0.000	0.000	0.000
64	A	76	ASP	-1	-0.787	-0.882	28.542	-18.237	-18.237	0.000	0.000	0.000	0.000
65	A	77	SER	0	0.025	-0.009	28.909	0.321	0.321	0.000	0.000	0.000	0.000
66	A	78	TYR	0	-0.113	-0.070	31.589	0.191	0.191	0.000	0.000	0.000	0.000
67	A	79	HIS	1	0.715	0.808	34.953	17.457	17.457	0.000	0.000	0.000	0.000
68	A	80	MET	0	-0.033	-0.015	30.052	0.112	0.112	0.000	0.000	0.000	0.000
69	A	81	TYR	0	0.044	0.024	30.602	-0.341	-0.341	0.000	0.000	0.000	0.000
70	A	82	ALA	0	-0.010	-0.005	30.358	-0.446	-0.446	0.000	0.000	0.000	0.000
71	A	83	GLU	-1	-0.809	-0.870	27.743	-21.894	-21.894	0.000	0.000	0.000	0.000
72	A	84	ASP	-1	-0.753	-0.842	25.924	-23.493	-23.493	0.000	0.000	0.000	0.000
73	A	85	VAL	0	-0.011	-0.009	25.627	-0.911	-0.911	0.000	0.000	0.000	0.000
74	A	86	ARG	1	0.782	0.852	25.105	22.308	22.308	0.000	0.000	0.000	0.000
75	A	87	LEU	0	-0.005	-0.011	21.895	-0.802	-0.802	0.000	0.000	0.000	0.000
76	A	88	LEU	0	-0.005	-0.006	21.948	-1.297	-1.297	0.000	0.000	0.000	0.000
77	A	89	LYS	1	0.884	0.948	22.677	21.072	21.072	0.000	0.000	0.000	0.000
78	A	90	GLU	-1	-0.896	-0.938	22.196	-24.689	-24.689	0.000	0.000	0.000	0.000
79	A	91	MET	0	-0.070	-0.035	17.852	-1.635	-1.635	0.000	0.000	0.000	0.000
80	A	92	GLY	0	0.030	0.028	19.064	-1.151	-1.151	0.000	0.000	0.000	0.000
81	A	93	MET	0	-0.070	-0.016	16.893	-0.508	-0.508	0.000	0.000	0.000	0.000
82	A	94	ASP	-1	-0.797	-0.883	21.728	-25.750	-25.750	0.000	0.000	0.000	0.000
83	A	95	ALA	0	-0.039	-0.030	23.328	1.299	1.299	0.000	0.000	0.000	0.000
84	A	96	TYR	0	-0.017	-0.033	23.483	-0.904	-0.904	0.000	0.000	0.000	0.000
85	A	97	ARG	1	0.746	0.857	22.676	25.692	25.692	0.000	0.000	0.000	0.000
86	A	98	PHE	0	0.015	0.013	25.378	-0.503	-0.503	0.000	0.000	0.000	0.000
87	A	99	SER	-1	-0.714	-0.864	27.963	-20.826	-20.826	0.000	0.000	0.000	0.000
88	A	100	ILE	0	-0.056	-0.022	30.344	0.353	0.353	0.000	0.000	0.000	0.000
89	A	101	SER	-1	-0.629	-0.835	34.057	-16.893	-16.893	0.000	0.000	0.000	0.000
90	A	102	TRP	0	-0.003	-0.029	35.220	0.295	0.295	0.000	0.000	0.000	0.000
91	A	103	PRO	0	-0.036	-0.029	37.072	0.464	0.464	0.000	0.000	0.000	0.000
92	A	104	ARG	0	-0.132	-0.058	35.223	0.927	0.927	0.000	0.000	0.000	0.000
93	A	105	ILE	0	0.015	0.004	39.279	0.354	0.354	0.000	0.000	0.000	0.000
94	A	106	LEU	0	-0.003	0.003	41.788	0.456	0.456	0.000	0.000	0.000	0.000
95	A	107	PRO	0	0.000	0.015	43.373	-0.087	-0.087	0.000	0.000	0.000	0.000
96	A	108	LYS	1	0.907	0.943	44.706	12.314	12.314	0.000	0.000	0.000	0.000
97	A	109	GLY	0	0.023	0.007	42.845	0.111	0.111	0.000	0.000	0.000	0.000
98	A	110	THR	0	0.025	0.014	43.783	-0.085	-0.085	0.000	0.000	0.000	0.000
99	A	111	LEU	0	0.021	0.015	46.746	0.055	0.055	0.000	0.000	0.000	0.000
100	A	112	ALA	0	-0.018	-0.023	48.336	0.122	0.122	0.000	0.000	0.000	0.000
101	A	113	GLY	0	-0.046	-0.018	48.971	0.224	0.224	0.000	0.000	0.000	0.000
102	A	114	GLY	0	-0.038	-0.012	49.786	0.090	0.090	0.000	0.000	0.000	0.000
103	A	115	ILE	0	0.021	-0.002	45.350	-0.247	-0.247	0.000	0.000	0.000	0.000
104	A	116	ASN	0	-0.041	-0.021	43.591	0.425	0.425	0.000	0.000	0.000	0.000
105	A	117	GLU	-1	-0.802	-0.901	44.770	-13.768	-13.768	0.000	0.000	0.000	0.000
106	A	118	LYS	1	0.980	0.998	44.237	13.235	13.235	0.000	0.000	0.000	0.000
107	A	119	ARG	1	0.828	0.955	36.421	16.524	16.524	0.000	0.000	0.000	0.000
108	A	120	VAL	0	-0.013	-0.017	40.437	-0.415	-0.415	0.000	0.000	0.000	0.000
109	A	121	GLU	-1	-0.954	-0.986	41.341	-14.238	-14.238	0.000	0.000	0.000	0.000
110	A	122	TYR	0	-0.081	-0.033	33.257	-0.181	-0.181	0.000	0.000	0.000	0.000
111	A	123	TYR	0	0.006	-0.052	33.546	-0.086	-0.086	0.000	0.000	0.000	0.000
112	A	124	ASN	0	0.000	-0.001	36.748	-0.548	-0.548	0.000	0.000	0.000	0.000
113	A	125	LYS	1	0.938	0.977	37.917	15.303	15.303	0.000	0.000	0.000	0.000
114	A	126	LEU	0	0.009	0.017	30.451	-0.253	-0.253	0.000	0.000	0.000	0.000
115	A	127	ILE	0	-0.021	-0.022	33.372	-0.462	-0.462	0.000	0.000	0.000	0.000
116	A	128	ASP	-1	-0.901	-0.958	34.549	-16.189	-16.189	0.000	0.000	0.000	0.000
117	A	129	LEU	0	0.005	0.012	32.536	-0.139	-0.139	0.000	0.000	0.000	0.000
118	A	130	LEU	0	0.000	0.003	28.420	-0.488	-0.488	0.000	0.000	0.000	0.000
119	A	131	LEU	0	-0.025	-0.007	31.073	-0.326	-0.326	0.000	0.000	0.000	0.000
120	A	132	GLU	-1	-0.991	-0.982	33.594	-17.072	-17.072	0.000	0.000	0.000	0.000
121	A	133	ASN	0	-0.053	-0.039	29.122	-0.442	-0.442	0.000	0.000	0.000	0.000
122	A	134	GLY	0	-0.039	-0.011	29.300	-0.703	-0.703	0.000	0.000	0.000	0.000
123	A	135	ILE	0	-0.022	-0.002	25.612	-0.508	-0.508	0.000	0.000	0.000	0.000
124	A	136	GLU	-1	-0.822	-0.912	28.004	-18.534	-18.534	0.000	0.000	0.000	0.000
125	A	137	PRO	0	-0.004	0.000	28.195	-0.858	-0.858	0.000	0.000	0.000	0.000
126	A	138	TYR	0	-0.029	-0.036	27.192	0.361	0.361	0.000	0.000	0.000	0.000
127	A	139	ILE	0	0.027	0.022	28.827	-0.412	-0.412	0.000	0.000	0.000	0.000
128	A	140	THR	0	-0.053	-0.021	27.897	-0.090	-0.090	0.000	0.000	0.000	0.000
129	A	141	ILE	0	-0.048	-0.030	30.277	0.299	0.299	0.000	0.000	0.000	0.000
130	A	142	PHE	0	0.024	0.007	31.479	0.395	0.395	0.000	0.000	0.000	0.000
131	A	143	HIS	0	0.001	-0.001	24.127	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	144	TRP	0	0.010	-0.014	23.395	-0.074	-0.074	0.000	0.000	0.000	0.000
133	A	145	ASP	-1	-0.826	-0.906	30.832	-18.426	-18.426	0.000	0.000	0.000	0.000
134	A	146	THR	0	-0.042	-0.031	33.415	0.518	0.518	0.000	0.000	0.000	0.000
135	A	147	PRO	0	0.010	0.010	36.527	0.003	0.003	0.000	0.000	0.000	0.000
136	A	148	GLN	0	-0.016	-0.027	39.882	-0.262	-0.262	0.000	0.000	0.000	0.000
137	A	149	ALA	0	0.018	0.015	41.220	0.227	0.227	0.000	0.000	0.000	0.000
138	A	150	LEU	0	-0.008	0.000	41.401	0.304	0.304	0.000	0.000	0.000	0.000
139	A	151	VAL	0	-0.062	-0.024	39.459	0.074	0.074	0.000	0.000	0.000	0.000
140	A	152	ASP	-1	-0.866	-0.930	42.809	-13.619	-13.619	0.000	0.000	0.000	0.000
141	A	153	ALA	0	-0.072	-0.025	46.116	0.302	0.302	0.000	0.000	0.000	0.000
142	A	154	TYR	0	-0.089	-0.091	43.133	0.210	0.210	0.000	0.000	0.000	0.000
143	A	155	GLY	0	0.036	0.022	43.069	-0.089	-0.089	0.000	0.000	0.000	0.000
144	A	156	GLY	0	-0.002	0.000	40.159	-0.407	-0.407	0.000	0.000	0.000	0.000
145	A	157	PHE	0	0.042	-0.010	35.862	0.233	0.233	0.000	0.000	0.000	0.000
146	A	158	LEU	0	-0.026	-0.002	38.511	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	159	ASP	-1	-0.803	-0.876	41.086	-12.737	-12.737	0.000	0.000	0.000	0.000
148	A	160	GLU	-1	-0.829	-0.908	42.918	-13.251	-13.251	0.000	0.000	0.000	0.000
149	A	161	ARG	1	0.813	0.889	44.511	12.383	12.383	0.000	0.000	0.000	0.000
150	A	162	ILE	0	0.003	0.025	39.282	0.018	0.018	0.000	0.000	0.000	0.000
151	A	163	ILE	0	0.003	-0.001	41.376	-0.233	-0.233	0.000	0.000	0.000	0.000
152	A	164	LYS	1	0.802	0.914	42.709	12.774	12.774	0.000	0.000	0.000	0.000
153	A	165	ASP	-1	-0.780	-0.874	43.721	-13.430	-13.430	0.000	0.000	0.000	0.000
154	A	166	TYR	0	-0.013	-0.014	34.719	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	167	THR	0	-0.034	-0.039	40.766	-0.050	-0.050	0.000	0.000	0.000	0.000
156	A	168	ASP	-1	-0.863	-0.918	42.726	-13.066	-13.066	0.000	0.000	0.000	0.000
157	A	169	PHE	0	0.007	0.006	36.553	0.132	0.132	0.000	0.000	0.000	0.000
158	A	170	ALA	0	0.048	0.028	38.873	-0.156	-0.156	0.000	0.000	0.000	0.000
159	A	171	LYS	1	0.852	0.913	40.045	13.108	13.108	0.000	0.000	0.000	0.000
160	A	172	VAL	0	-0.003	-0.004	43.049	0.081	0.081	0.000	0.000	0.000	0.000
161	A	173	CYS	0	-0.035	-0.013	38.219	-0.109	-0.109	0.000	0.000	0.000	0.000
162	A	174	PHE	0	-0.010	-0.015	37.231	-0.133	-0.133	0.000	0.000	0.000	0.000
163	A	175	GLU	-1	-0.896	-0.937	41.357	-13.264	-13.264	0.000	0.000	0.000	0.000
164	A	176	LYS	1	0.758	0.887	42.455	13.851	13.851	0.000	0.000	0.000	0.000
165	A	177	PHE	0	0.053	0.026	38.329	-0.041	-0.041	0.000	0.000	0.000	0.000
166	A	178	GLY	0	0.019	0.016	39.367	-0.324	-0.324	0.000	0.000	0.000	0.000
167	A	179	LYS	1	0.798	0.902	40.489	14.656	14.656	0.000	0.000	0.000	0.000
168	A	180	THR	0	0.052	0.024	36.939	0.129	0.129	0.000	0.000	0.000	0.000
169	A	181	VAL	0	0.031	0.023	33.730	-0.474	-0.474	0.000	0.000	0.000	0.000
170	A	182	LYS	1	0.868	0.931	33.950	18.495	18.495	0.000	0.000	0.000	0.000
171	A	183	ASN	0	-0.015	0.012	30.428	0.045	0.045	0.000	0.000	0.000	0.000
172	A	184	TRP	0	0.030	0.009	31.908	-0.297	-0.297	0.000	0.000	0.000	0.000
173	A	185	LEU	0	-0.018	-0.015	26.365	-0.115	-0.115	0.000	0.000	0.000	0.000
174	A	186	THR	0	0.008	-0.009	30.515	0.075	0.075	0.000	0.000	0.000	0.000
175	A	187	PHE	0	0.040	0.009	30.542	0.353	0.353	0.000	0.000	0.000	0.000
176	A	188	ASN	0	0.116	0.075	23.515	-0.779	-0.779	0.000	0.000	0.000	0.000
177	A	189	GLU	-1	-0.880	-0.925	20.684	-26.765	-26.765	0.000	0.000	0.000	0.000
178	A	190	PRO	0	0.026	0.023	25.242	0.307	0.307	0.000	0.000	0.000	0.000
179	A	191	GLU	-1	-0.795	-0.871	24.337	-22.246	-22.246	0.000	0.000	0.000	0.000
180	A	192	THR	0	0.048	0.015	23.029	0.096	0.096	0.000	0.000	0.000	0.000
181	A	193	PHE	0	0.008	0.013	25.400	0.563	0.563	0.000	0.000	0.000	0.000
182	A	194	CYS	0	-0.039	-0.003	28.726	0.757	0.757	0.000	0.000	0.000	0.000
183	A	195	SER	0	-0.014	-0.058	26.778	0.809	0.809	0.000	0.000	0.000	0.000
184	A	196	VAL	0	-0.016	0.002	24.166	0.192	0.192	0.000	0.000	0.000	0.000
185	A	197	SER	0	-0.035	-0.015	27.614	-0.074	-0.074	0.000	0.000	0.000	0.000
186	A	198	TYR	0	-0.031	-0.016	30.770	0.829	0.829	0.000	0.000	0.000	0.000
187	A	199	GLY	0	0.008	0.009	30.895	0.471	0.471	0.000	0.000	0.000	0.000
188	A	200	THR	0	-0.007	-0.009	26.845	0.545	0.545	0.000	0.000	0.000	0.000
189	A	201	GLY	0	0.008	0.027	30.030	0.083	0.083	0.000	0.000	0.000	0.000
190	A	202	VAL	0	0.014	-0.003	25.435	0.208	0.208	0.000	0.000	0.000	0.000
191	A	203	LEU	0	-0.009	0.012	25.003	-0.199	-0.199	0.000	0.000	0.000	0.000
192	A	204	ALA	0	0.042	0.028	29.089	0.658	0.658	0.000	0.000	0.000	0.000
193	A	205	PRO	0	-0.071	-0.046	32.302	-0.195	-0.195	0.000	0.000	0.000	0.000
194	A	206	GLY	0	0.033	0.022	32.715	0.373	0.373	0.000	0.000	0.000	0.000
195	A	207	ARG	1	0.739	0.855	33.783	15.479	15.479	0.000	0.000	0.000	0.000
196	A	208	CYS	0	-0.025	0.027	31.729	-0.877	-0.877	0.000	0.000	0.000	0.000
197	A	209	SER	0	0.036	0.006	35.533	0.499	0.499	0.000	0.000	0.000	0.000
198	A	210	PRO	0	0.014	0.013	37.681	-0.210	-0.210	0.000	0.000	0.000	0.000
199	A	211	GLY	0	-0.048	-0.018	38.594	0.038	0.038	0.000	0.000	0.000	0.000
200	A	212	VAL	0	-0.038	-0.010	32.405	-0.336	-0.336	0.000	0.000	0.000	0.000
201	A	213	SER	0	-0.027	-0.024	31.687	0.446	0.446	0.000	0.000	0.000	0.000
202	A	215	ALA	0	0.039	0.031	33.601	0.424	0.424	0.000	0.000	0.000	0.000
203	A	216	VAL	0	-0.015	-0.009	35.734	0.577	0.577	0.000	0.000	0.000	0.000
204	A	217	PRO	0	0.016	0.008	37.400	0.037	0.037	0.000	0.000	0.000	0.000
205	A	218	THR	0	-0.049	-0.051	38.637	0.324	0.324	0.000	0.000	0.000	0.000
206	A	219	GLY	0	0.054	0.013	39.316	0.302	0.302	0.000	0.000	0.000	0.000
207	A	220	ASN	0	-0.009	-0.017	38.838	-0.117	-0.117	0.000	0.000	0.000	0.000
208	A	221	SER	0	0.043	0.004	33.544	0.050	0.050	0.000	0.000	0.000	0.000
209	A	222	LEU	0	0.001	0.006	33.963	-0.511	-0.511	0.000	0.000	0.000	0.000
210	A	223	SER	0	0.005	-0.013	36.347	0.118	0.118	0.000	0.000	0.000	0.000
211	A	224	GLU	-1	-0.770	-0.849	37.027	-15.321	-15.321	0.000	0.000	0.000	0.000
212	A	225	PRO	0	-0.007	-0.001	32.088	0.023	0.023	0.000	0.000	0.000	0.000
213	A	226	TYR	0	-0.017	-0.037	33.373	-0.444	-0.444	0.000	0.000	0.000	0.000
214	A	227	ILE	0	-0.034	-0.004	36.128	0.099	0.099	0.000	0.000	0.000	0.000
215	A	228	VAL	0	-0.001	0.007	33.837	0.120	0.120	0.000	0.000	0.000	0.000
216	A	229	ALA	0	0.052	0.013	33.070	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	230	HIS	0	-0.001	0.022	34.495	-0.301	-0.301	0.000	0.000	0.000	0.000
218	A	231	ASN	0	0.007	-0.019	37.915	0.342	0.342	0.000	0.000	0.000	0.000
219	A	232	LEU	0	0.002	0.020	31.813	0.121	0.121	0.000	0.000	0.000	0.000
220	A	233	LEU	0	-0.016	-0.008	32.840	-0.053	-0.053	0.000	0.000	0.000	0.000
221	A	234	ARG	1	0.768	0.858	36.247	14.073	14.073	0.000	0.000	0.000	0.000
222	A	235	ALA	0	0.012	0.010	37.890	0.190	0.190	0.000	0.000	0.000	0.000
223	A	236	HIS	1	0.824	0.913	33.731	17.765	17.765	0.000	0.000	0.000	0.000
224	A	237	ALA	0	0.042	0.014	36.785	0.009	0.009	0.000	0.000	0.000	0.000
225	A	238	GLU	-1	-0.853	-0.907	39.297	-13.478	-13.478	0.000	0.000	0.000	0.000
226	A	239	THR	0	0.020	-0.007	38.065	0.270	0.270	0.000	0.000	0.000	0.000
227	A	240	VAL	0	-0.010	0.006	36.266	0.012	0.012	0.000	0.000	0.000	0.000
228	A	241	ASP	-1	-0.832	-0.895	39.358	-13.431	-13.431	0.000	0.000	0.000	0.000
229	A	242	ILE	0	-0.016	-0.013	42.931	0.234	0.234	0.000	0.000	0.000	0.000
230	A	243	TYR	0	0.047	0.017	37.837	0.131	0.131	0.000	0.000	0.000	0.000
231	A	244	ASN	0	0.009	-0.015	39.592	-0.130	-0.130	0.000	0.000	0.000	0.000
232	A	245	LYS	1	0.783	0.890	42.479	13.399	13.399	0.000	0.000	0.000	0.000
233	A	246	TYR	0	-0.078	-0.039	45.195	0.301	0.301	0.000	0.000	0.000	0.000
234	A	247	HIS	0	-0.016	-0.014	41.957	0.007	0.007	0.000	0.000	0.000	0.000
235	A	248	LYS	1	0.806	0.911	37.746	16.201	16.201	0.000	0.000	0.000	0.000
236	A	249	GLY	0	0.012	0.010	41.018	-0.224	-0.224	0.000	0.000	0.000	0.000
237	A	250	ALA	0	-0.060	-0.040	42.353	0.120	0.120	0.000	0.000	0.000	0.000
238	A	251	ASP	-1	-0.929	-0.969	37.782	-16.200	-16.200	0.000	0.000	0.000	0.000
239	A	252	GLY	0	0.017	0.031	36.658	-0.561	-0.561	0.000	0.000	0.000	0.000
240	A	253	ARG	1	0.816	0.885	29.566	20.461	20.461	0.000	0.000	0.000	0.000
241	A	254	ILE	0	-0.007	-0.005	33.789	-0.241	-0.241	0.000	0.000	0.000	0.000
242	A	255	GLY	0	0.080	0.040	30.686	0.088	0.088	0.000	0.000	0.000	0.000
243	A	256	LEU	0	-0.099	-0.027	28.517	0.574	0.574	0.000	0.000	0.000	0.000
244	A	257	ALA	0	0.047	0.033	24.064	-0.469	-0.469	0.000	0.000	0.000	0.000
245	A	258	LEU	0	-0.013	-0.016	24.066	0.653	0.653	0.000	0.000	0.000	0.000
246	A	259	ASN	0	0.032	0.028	20.641	-0.274	-0.274	0.000	0.000	0.000	0.000
247	A	260	VAL	0	-0.035	-0.035	19.057	0.977	0.977	0.000	0.000	0.000	0.000
248	A	261	PHE	0	0.011	0.005	16.592	-1.699	-1.699	0.000	0.000	0.000	0.000
249	A	262	GLY	0	0.032	0.014	15.657	1.234	1.234	0.000	0.000	0.000	0.000
250	A	263	ARG	1	0.881	0.946	16.580	26.707	26.707	0.000	0.000	0.000	0.000
251	A	264	VAL	0	0.022	0.018	14.099	0.363	0.363	0.000	0.000	0.000	0.000
252	A	265	PRO	0	0.025	0.000	17.530	0.558	0.558	0.000	0.000	0.000	0.000
253	A	266	TYR	0	-0.008	0.004	19.026	-0.398	-0.398	0.000	0.000	0.000	0.000
254	A	267	THR	0	-0.009	-0.039	19.722	-0.195	-0.195	0.000	0.000	0.000	0.000
255	A	268	ASN	0	-0.023	-0.016	19.311	0.255	0.255	0.000	0.000	0.000	0.000
256	A	269	THR	0	0.001	-0.001	22.895	0.855	0.855	0.000	0.000	0.000	0.000
257	A	270	PHE	0	0.053	0.013	26.265	-0.306	-0.306	0.000	0.000	0.000	0.000
258	A	271	LEU	0	0.023	0.022	28.710	-0.060	-0.060	0.000	0.000	0.000	0.000
259	A	272	ASP	-1	-0.747	-0.852	23.255	-22.448	-22.448	0.000	0.000	0.000	0.000
260	A	273	GLN	0	-0.036	-0.015	23.568	0.050	0.050	0.000	0.000	0.000	0.000
261	A	274	GLN	0	0.011	0.003	25.119	0.042	0.042	0.000	0.000	0.000	0.000
262	A	275	ALA	0	-0.006	0.007	25.285	0.188	0.188	0.000	0.000	0.000	0.000
263	A	276	GLN	0	-0.025	-0.016	20.248	0.678	0.678	0.000	0.000	0.000	0.000
264	A	277	GLU	-1	-0.876	-0.937	23.488	-21.711	-21.711	0.000	0.000	0.000	0.000
265	A	278	ARG	1	0.792	0.869	26.160	19.291	19.291	0.000	0.000	0.000	0.000
266	A	279	SER	0	-0.010	-0.015	23.062	0.214	0.214	0.000	0.000	0.000	0.000
267	A	280	MET	0	-0.020	-0.003	21.217	-0.860	-0.860	0.000	0.000	0.000	0.000
268	A	281	ASP	-1	-0.821	-0.888	24.212	-19.637	-19.637	0.000	0.000	0.000	0.000
269	A	282	LYS	1	0.816	0.890	26.913	19.465	19.465	0.000	0.000	0.000	0.000
270	A	283	CYS	0	-0.052	-0.010	22.266	-0.236	-0.236	0.000	0.000	0.000	0.000
271	A	284	LEU	0	0.022	0.019	22.969	0.124	0.124	0.000	0.000	0.000	0.000
272	A	285	GLY	0	0.050	0.016	25.327	0.594	0.594	0.000	0.000	0.000	0.000
273	A	286	TRP	0	0.000	-0.025	28.530	0.666	0.666	0.000	0.000	0.000	0.000
274	A	287	PHE	0	0.030	-0.004	28.196	0.623	0.623	0.000	0.000	0.000	0.000
275	A	288	LEU	0	0.025	0.014	26.555	0.365	0.365	0.000	0.000	0.000	0.000
276	A	289	GLU	-1	-0.807	-0.897	29.894	-17.960	-17.960	0.000	0.000	0.000	0.000
277	A	290	PRO	0	-0.029	-0.008	32.573	0.490	0.490	0.000	0.000	0.000	0.000
278	A	291	VAL	0	0.029	0.017	31.561	0.425	0.425	0.000	0.000	0.000	0.000
279	A	292	VAL	0	-0.026	-0.001	31.077	0.227	0.227	0.000	0.000	0.000	0.000
280	A	293	ARG	1	0.790	0.880	34.364	16.672	16.672	0.000	0.000	0.000	0.000
281	A	294	GLY	0	0.039	0.033	37.153	0.446	0.446	0.000	0.000	0.000	0.000
282	A	295	ASP	-1	-0.851	-0.922	37.431	-14.937	-14.937	0.000	0.000	0.000	0.000
283	A	296	TYR	0	-0.010	-0.018	33.854	-0.582	-0.582	0.000	0.000	0.000	0.000
284	A	297	PRO	0	0.029	0.042	30.763	0.402	0.402	0.000	0.000	0.000	0.000
285	A	298	PHE	0	0.007	-0.002	33.797	0.285	0.285	0.000	0.000	0.000	0.000
286	A	299	SER	0	-0.049	-0.063	31.365	0.426	0.426	0.000	0.000	0.000	0.000
287	A	300	MET	0	0.021	0.028	31.498	0.041	0.041	0.000	0.000	0.000	0.000
288	A	301	ARG	1	0.803	0.872	34.334	15.336	15.336	0.000	0.000	0.000	0.000
289	A	302	VAL	0	-0.066	-0.030	36.593	0.410	0.410	0.000	0.000	0.000	0.000
290	A	303	SER	0	-0.038	-0.022	34.169	0.497	0.497	0.000	0.000	0.000	0.000
291	A	304	ALA	0	0.035	0.006	35.744	0.323	0.323	0.000	0.000	0.000	0.000
292	A	305	ARG	1	0.827	0.909	37.749	14.550	14.550	0.000	0.000	0.000	0.000
293	A	306	ASP	-1	-0.887	-0.946	40.920	-13.474	-13.474	0.000	0.000	0.000	0.000
294	A	307	ARG	1	0.734	0.845	35.876	15.949	15.949	0.000	0.000	0.000	0.000
295	A	308	VAL	0	-0.003	0.014	36.673	-0.319	-0.319	0.000	0.000	0.000	0.000
296	A	309	PRO	0	0.026	0.021	39.215	0.322	0.322	0.000	0.000	0.000	0.000
297	A	310	TYR	0	0.041	0.023	40.868	-0.341	-0.341	0.000	0.000	0.000	0.000
298	A	311	PHE	0	-0.006	0.008	37.259	0.140	0.140	0.000	0.000	0.000	0.000
299	A	312	LYS	1	0.880	0.936	43.353	13.235	13.235	0.000	0.000	0.000	0.000
300	A	313	GLU	-1	-0.887	-0.941	45.793	-12.230	-12.230	0.000	0.000	0.000	0.000
301	A	314	LYS	1	0.962	0.978	46.553	12.134	12.134	0.000	0.000	0.000	0.000
302	A	315	GLU	-1	-0.815	-0.900	43.076	-13.818	-13.818	0.000	0.000	0.000	0.000
303	A	316	GLN	0	-0.038	-0.032	41.553	-0.073	-0.073	0.000	0.000	0.000	0.000
304	A	317	GLU	-1	-0.936	-0.983	42.071	-13.047	-13.047	0.000	0.000	0.000	0.000
305	A	318	LYS	1	0.763	0.878	42.310	13.331	13.331	0.000	0.000	0.000	0.000
306	A	319	LEU	0	-0.025	0.002	36.724	-0.346	-0.346	0.000	0.000	0.000	0.000
307	A	320	VAL	0	0.006	0.023	37.537	-0.523	-0.523	0.000	0.000	0.000	0.000
308	A	321	GLY	0	0.020	0.023	36.171	0.247	0.247	0.000	0.000	0.000	0.000
309	A	322	SER	0	-0.090	-0.041	36.282	-0.218	-0.218	0.000	0.000	0.000	0.000
310	A	323	TYR	0	-0.046	-0.062	31.628	-0.336	-0.336	0.000	0.000	0.000	0.000
311	A	324	ASP	-1	-0.760	-0.848	33.432	-17.068	-17.068	0.000	0.000	0.000	0.000
312	A	325	MET	0	-0.078	-0.044	27.950	-0.193	-0.193	0.000	0.000	0.000	0.000
313	A	326	ILE	0	-0.031	-0.013	24.879	0.421	0.421	0.000	0.000	0.000	0.000
314	A	327	GLY	0	0.023	0.009	23.895	-0.745	-0.745	0.000	0.000	0.000	0.000
315	A	328	ILE	0	-0.050	-0.030	18.432	0.361	0.361	0.000	0.000	0.000	0.000
316	A	329	ASN	0	0.004	0.008	18.779	-1.058	-1.058	0.000	0.000	0.000	0.000
317	A	330	TYR	0	-0.025	-0.018	10.812	1.358	1.358	0.000	0.000	0.000	0.000
318	A	331	TYR	0	0.028	0.001	13.063	-2.748	-2.748	0.000	0.000	0.000	0.000
319	A	332	THR	0	-0.011	-0.025	10.618	-3.027	-3.027	0.000	0.000	0.000	0.000
320	A	333	SER	0	0.004	-0.018	12.257	2.787	2.787	0.000	0.000	0.000	0.000
321	A	334	THR	0	-0.031	0.004	13.651	-0.921	-0.921	0.000	0.000	0.000	0.000
322	A	335	PHE	0	-0.013	-0.011	13.526	0.010	0.010	0.000	0.000	0.000	0.000
323	A	336	SER	0	-0.037	-0.028	17.398	0.277	0.277	0.000	0.000	0.000	0.000
324	A	337	LYS	1	0.920	0.968	21.174	21.672	21.672	0.000	0.000	0.000	0.000
325	A	338	HIS	0	-0.009	-0.031	23.745	-0.043	-0.043	0.000	0.000	0.000	0.000
326	A	339	ILE	0	-0.037	-0.010	27.547	-0.066	-0.066	0.000	0.000	0.000	0.000
327	A	340	ASP	-1	-0.874	-0.920	30.330	-16.936	-16.936	0.000	0.000	0.000	0.000
328	A	341	LEU	0	0.003	0.004	33.955	0.104	0.104	0.000	0.000	0.000	0.000
329	A	342	SER	0	-0.027	-0.018	36.750	0.399	0.399	0.000	0.000	0.000	0.000
330	A	343	PRO	0	0.022	-0.006	39.013	-0.147	-0.147	0.000	0.000	0.000	0.000
331	A	344	ASN	0	-0.030	-0.007	37.970	0.316	0.316	0.000	0.000	0.000	0.000
332	A	345	ASN	0	-0.039	-0.018	32.678	-0.363	-0.363	0.000	0.000	0.000	0.000
333	A	346	SER	0	0.020	0.008	36.500	0.360	0.360	0.000	0.000	0.000	0.000
334	A	347	PRO	0	-0.027	-0.008	34.150	-0.165	-0.165	0.000	0.000	0.000	0.000
335	A	348	VAL	0	-0.020	-0.005	33.771	0.515	0.515	0.000	0.000	0.000	0.000
336	A	349	LEU	0	-0.020	-0.019	28.844	0.185	0.185	0.000	0.000	0.000	0.000
337	A	350	ASN	0	0.037	0.012	29.992	-0.222	-0.222	0.000	0.000	0.000	0.000
338	A	351	THR	0	0.017	0.009	26.346	-0.023	-0.023	0.000	0.000	0.000	0.000
339	A	352	ASP	-1	-0.781	-0.887	28.747	-19.218	-19.218	0.000	0.000	0.000	0.000
340	A	353	ASP	-1	-0.739	-0.805	30.597	-16.776	-16.776	0.000	0.000	0.000	0.000
341	A	354	ALA	0	0.019	0.023	27.707	0.311	0.311	0.000	0.000	0.000	0.000
342	A	355	TYR	0	-0.028	-0.016	29.369	-0.095	-0.095	0.000	0.000	0.000	0.000
343	A	356	ALA	0	0.020	0.014	25.185	-0.041	-0.041	0.000	0.000	0.000	0.000
344	A	357	SER	0	-0.030	-0.018	23.898	0.106	0.106	0.000	0.000	0.000	0.000
345	A	358	GLN	0	-0.008	-0.015	20.212	-1.401	-1.401	0.000	0.000	0.000	0.000
346	A	359	GLU	-1	-0.851	-0.886	18.563	-25.268	-25.268	0.000	0.000	0.000	0.000
347	A	360	THR	0	0.052	0.009	14.202	-0.831	-0.831	0.000	0.000	0.000	0.000
348	A	361	LYS	1	0.910	0.959	13.540	27.068	27.068	0.000	0.000	0.000	0.000
349	A	362	GLY	0	0.083	0.047	14.810	1.401	1.401	0.000	0.000	0.000	0.000
350	A	363	PRO	0	-0.061	-0.034	16.350	0.513	0.513	0.000	0.000	0.000	0.000
351	A	364	ASP	-1	-0.856	-0.920	14.479	-33.224	-33.224	0.000	0.000	0.000	0.000
352	A	365	GLY	0	-0.047	-0.017	16.963	-0.054	-0.054	0.000	0.000	0.000	0.000
353	A	366	ASN	0	-0.073	-0.048	11.270	-1.495	-1.495	0.000	0.000	0.000	0.000
354	A	367	ALA	0	0.001	-0.004	9.926	1.788	1.788	0.000	0.000	0.000	0.000
355	A	368	ILE	0	-0.011	-0.004	9.887	-2.384	-2.384	0.000	0.000	0.000	0.000
356	A	369	GLY	0	0.001	-0.001	6.551	-2.703	-2.703	0.000	0.000	0.000	0.000
358	A	371	PRO	0	0.053	0.026	6.719	-2.464	-2.464	0.000	0.000	0.000	0.000
359	A	372	THR	0	-0.053	-0.059	6.389	-3.532	-3.532	0.000	0.000	0.000	0.000
360	A	373	GLY	0	0.030	0.016	8.392	-1.204	-1.204	0.000	0.000	0.000	0.000
361	A	374	ASN	0	0.012	0.013	11.924	1.071	1.071	0.000	0.000	0.000	0.000
362	A	375	ALA	0	-0.023	-0.019	13.676	-1.290	-1.290	0.000	0.000	0.000	0.000
363	A	376	TRP	0	0.012	0.001	14.757	0.167	0.167	0.000	0.000	0.000	0.000
364	A	377	ILE	0	-0.018	0.014	9.748	-1.008	-1.008	0.000	0.000	0.000	0.000
365	A	378	ASN	0	-0.003	0.015	8.966	-4.466	-4.466	0.000	0.000	0.000	0.000
367	A	380	TYR	0	0.025	0.000	5.713	-5.312	-5.312	0.000	0.000	0.000	0.000
368	A	381	PRO	0	0.067	0.020	5.757	4.485	4.485	0.000	0.000	0.000	0.000
369	A	382	LYS	1	0.836	0.915	8.632	39.861	39.861	0.000	0.000	0.000	0.000
370	A	383	GLY	0	0.026	0.018	11.339	2.923	2.923	0.000	0.000	0.000	0.000
371	A	384	LEU	0	0.022	0.019	12.432	2.473	2.473	0.000	0.000	0.000	0.000
372	A	385	HIS	0	0.024	-0.003	13.807	2.805	2.805	0.000	0.000	0.000	0.000
373	A	386	ASP	-1	-0.838	-0.890	15.309	-32.754	-32.754	0.000	0.000	0.000	0.000
374	A	387	ILE	0	-0.007	0.015	16.202	2.103	2.103	0.000	0.000	0.000	0.000
375	A	388	LEU	0	0.025	0.013	17.194	1.687	1.687	0.000	0.000	0.000	0.000
376	A	389	MET	0	-0.011	-0.004	19.590	1.938	1.938	0.000	0.000	0.000	0.000
377	A	390	THR	0	-0.050	-0.024	21.361	1.633	1.633	0.000	0.000	0.000	0.000
378	A	391	MET	0	-0.007	-0.015	22.661	1.272	1.272	0.000	0.000	0.000	0.000
379	A	392	LYS	1	0.868	0.945	23.975	24.453	24.453	0.000	0.000	0.000	0.000
380	A	393	ASN	0	-0.048	-0.038	24.451	1.308	1.308	0.000	0.000	0.000	0.000
381	A	394	LYS	1	0.866	0.963	26.933	21.347	21.347	0.000	0.000	0.000	0.000
382	A	395	TYR	0	-0.067	-0.074	26.500	0.427	0.427	0.000	0.000	0.000	0.000
383	A	396	GLY	0	0.029	0.019	29.447	0.206	0.206	0.000	0.000	0.000	0.000
384	A	397	ASN	0	-0.059	-0.019	26.043	-0.459	-0.459	0.000	0.000	0.000	0.000
385	A	398	PRO	0	0.015	0.022	27.242	0.289	0.289	0.000	0.000	0.000	0.000
386	A	399	PRO	0	0.027	0.010	27.096	-0.799	-0.799	0.000	0.000	0.000	0.000
387	A	400	MET	0	-0.045	-0.017	22.763	-0.218	-0.218	0.000	0.000	0.000	0.000
388	A	401	TYR	0	0.038	0.034	22.507	0.417	0.417	0.000	0.000	0.000	0.000
389	A	402	ILE	0	-0.011	-0.001	15.888	0.164	0.164	0.000	0.000	0.000	0.000
390	A	403	THR	0	-0.003	-0.021	19.365	-0.263	-0.263	0.000	0.000	0.000	0.000
391	A	404	GLU	-1	-0.748	-0.841	18.190	-26.991	-26.991	0.000	0.000	0.000	0.000
392	A	405	ASN	0	0.004	-0.004	11.231	-2.518	-2.518	0.000	0.000	0.000	0.000
393	A	406	GLY	0	0.014	0.019	12.000	-0.265	-0.265	0.000	0.000	0.000	0.000
394	A	407	MET	0	-0.036	-0.006	8.702	-1.160	-1.160	0.000	0.000	0.000	0.000
395	A	408	GLY	0	0.091	0.062	12.098	0.611	0.611	0.000	0.000	0.000	0.000
396	A	409	ASP	-1	-0.853	-0.922	12.353	-46.872	-46.872	0.000	0.000	0.000	0.000
397	A	410	ILE	0	-0.029	-0.020	14.480	2.553	2.553	0.000	0.000	0.000	0.000
398	A	411	ASP	-1	-0.781	-0.884	17.256	-27.867	-27.867	0.000	0.000	0.000	0.000
399	A	412	LYS	1	0.910	0.945	20.477	28.118	28.118	0.000	0.000	0.000	0.000
400	A	413	GLY	0	0.002	0.015	23.691	1.078	1.078	0.000	0.000	0.000	0.000
401	A	414	ASP	-1	-0.974	-0.977	22.006	-25.627	-25.627	0.000	0.000	0.000	0.000
402	A	415	LEU	0	-0.014	-0.002	16.466	-0.636	-0.636	0.000	0.000	0.000	0.000
403	A	416	PRO	0	-0.020	-0.007	19.349	0.601	0.601	0.000	0.000	0.000	0.000
404	A	417	LYS	1	0.841	0.895	19.410	21.783	21.783	0.000	0.000	0.000	0.000
405	A	418	PRO	0	-0.008	-0.018	18.261	-1.183	-1.183	0.000	0.000	0.000	0.000
406	A	419	VAL	0	0.013	0.004	14.784	-1.799	-1.799	0.000	0.000	0.000	0.000
407	A	420	ALA	0	-0.005	0.000	14.606	-2.509	-2.509	0.000	0.000	0.000	0.000
408	A	421	LEU	0	0.010	0.009	15.542	-0.981	-0.981	0.000	0.000	0.000	0.000
409	A	422	GLU	-1	-0.891	-0.912	10.525	-47.288	-47.288	0.000	0.000	0.000	0.000
410	A	423	ASP	-1	-0.686	-0.798	10.761	-51.947	-51.947	0.000	0.000	0.000	0.000
411	A	424	HIS	0	-0.012	-0.035	5.065	-2.396	-2.396	0.000	0.000	0.000	0.000
412	A	425	THR	0	-0.034	-0.013	5.447	-13.581	-13.581	0.000	0.000	0.000	0.000
413	A	426	ARG	1	0.851	0.890	6.151	38.837	38.837	0.000	0.000	0.000	0.000
414	A	427	LEU	0	-0.040	0.001	5.353	-0.552	-0.552	0.000	0.000	0.000	0.000
417	A	430	ILE	0	0.057	0.038	6.121	2.826	2.826	0.000	0.000	0.000	0.000
420	A	433	HIS	0	-0.031	-0.024	7.318	7.898	7.898	0.000	0.000	0.000	0.000
421	A	434	LEU	0	0.022	0.022	9.825	3.913	3.913	0.000	0.000	0.000	0.000
422	A	435	SER	0	0.000	0.005	9.552	5.139	5.139	0.000	0.000	0.000	0.000
423	A	436	VAL	0	-0.003	-0.003	9.738	3.305	3.305	0.000	0.000	0.000	0.000
424	A	437	LEU	0	-0.003	0.010	12.430	3.600	3.600	0.000	0.000	0.000	0.000
425	A	438	LYS	1	0.810	0.901	14.594	34.842	34.842	0.000	0.000	0.000	0.000
426	A	439	GLN	0	0.001	-0.011	13.257	1.138	1.138	0.000	0.000	0.000	0.000
427	A	440	SER	0	-0.013	-0.026	15.974	2.186	2.186	0.000	0.000	0.000	0.000
428	A	441	ILE	0	-0.018	0.008	18.465	1.679	1.679	0.000	0.000	0.000	0.000
429	A	442	ASP	-1	-0.846	-0.896	19.420	-29.900	-29.900	0.000	0.000	0.000	0.000
430	A	443	LEU	0	-0.073	-0.033	18.898	1.398	1.398	0.000	0.000	0.000	0.000
431	A	444	GLY	0	-0.003	-0.007	22.479	1.123	1.123	0.000	0.000	0.000	0.000
432	A	445	ALA	0	-0.014	-0.013	21.370	1.070	1.070	0.000	0.000	0.000	0.000
433	A	446	ASP	-1	-0.786	-0.849	23.416	-22.870	-22.870	0.000	0.000	0.000	0.000
434	A	447	VAL	0	-0.042	-0.024	19.803	0.344	0.344	0.000	0.000	0.000	0.000
435	A	448	ARG	1	0.802	0.845	22.861	21.221	21.221	0.000	0.000	0.000	0.000
436	A	449	GLY	0	0.057	0.014	21.523	0.735	0.735	0.000	0.000	0.000	0.000
437	A	450	TYR	0	-0.080	-0.062	12.684	-0.477	-0.477	0.000	0.000	0.000	0.000
438	A	451	PHE	0	-0.023	-0.004	18.966	0.312	0.312	0.000	0.000	0.000	0.000
439	A	452	ALA	0	0.021	0.015	15.275	-0.592	-0.592	0.000	0.000	0.000	0.000
440	A	453	TRP	0	-0.047	-0.008	15.955	1.977	1.977	0.000	0.000	0.000	0.000
441	A	454	SER	0	-0.004	-0.020	15.620	-1.660	-1.660	0.000	0.000	0.000	0.000
442	A	455	LEU	0	0.014	0.003	18.109	-1.624	-1.624	0.000	0.000	0.000	0.000
443	A	456	LEU	0	0.014	0.004	19.984	-0.753	-0.753	0.000	0.000	0.000	0.000
444	A	457	ASP	-1	-0.752	-0.867	18.838	-32.819	-32.819	0.000	0.000	0.000	0.000
445	A	458	ASN	0	-0.057	-0.042	21.048	1.796	1.796	0.000	0.000	0.000	0.000
446	A	459	PHE	0	0.028	0.015	23.493	-0.304	-0.304	0.000	0.000	0.000	0.000
447	A	460	GLU	-1	-0.876	-0.925	19.420	-28.441	-28.441	0.000	0.000	0.000	0.000
448	A	461	TRP	0	0.009	-0.020	22.669	0.784	0.784	0.000	0.000	0.000	0.000
449	A	462	SER	0	0.024	-0.007	25.409	0.307	0.307	0.000	0.000	0.000	0.000
450	A	463	SER	0	-0.037	-0.036	20.388	0.807	0.807	0.000	0.000	0.000	0.000
451	A	464	GLY	0	0.009	0.025	23.378	-0.291	-0.291	0.000	0.000	0.000	0.000
452	A	465	TYR	0	-0.067	-0.072	23.753	-0.477	-0.477	0.000	0.000	0.000	0.000
453	A	466	THR	0	-0.112	-0.065	22.035	-1.084	-1.084	0.000	0.000	0.000	0.000
454	A	467	GLU	-1	-0.835	-0.899	17.342	-32.935	-32.935	0.000	0.000	0.000	0.000
455	A	468	ARG	1	0.782	0.868	17.525	29.244	29.244	0.000	0.000	0.000	0.000
456	A	469	PHE	0	0.049	0.006	14.715	-2.969	-2.969	0.000	0.000	0.000	0.000
457	A	470	GLY	0	-0.034	0.026	16.166	-0.964	-0.964	0.000	0.000	0.000	0.000
458	A	471	ILE	0	0.005	-0.004	13.934	-2.305	-2.305	0.000	0.000	0.000	0.000
459	A	472	VAL	0	-0.017	-0.009	15.960	-0.412	-0.412	0.000	0.000	0.000	0.000
460	A	473	TYR	0	-0.001	-0.008	18.870	0.434	0.434	0.000	0.000	0.000	0.000
461	A	474	VAL	0	-0.015	-0.001	20.273	0.971	0.971	0.000	0.000	0.000	0.000
462	A	475	ASP	-1	-0.745	-0.851	23.943	-23.462	-23.462	0.000	0.000	0.000	0.000
463	A	476	ARG	1	0.922	0.955	25.868	22.829	22.829	0.000	0.000	0.000	0.000
464	A	477	GLU	-1	-0.856	-0.913	28.062	-21.760	-21.760	0.000	0.000	0.000	0.000
465	A	478	ASN	0	-0.117	-0.069	28.805	1.321	1.321	0.000	0.000	0.000	0.000
466	A	479	GLY	0	0.011	0.002	30.689	-0.158	-0.158	0.000	0.000	0.000	0.000
467	A	480	CYS	0	-0.028	-0.005	28.420	0.055	0.055	0.000	0.000	0.000	0.000
468	A	481	GLU	-1	-0.928	-0.945	26.782	-22.359	-22.359	0.000	0.000	0.000	0.000
469	A	482	ARG	1	0.772	0.850	24.014	21.683	21.683	0.000	0.000	0.000	0.000
470	A	483	THR	0	-0.018	-0.002	19.582	0.477	0.477	0.000	0.000	0.000	0.000
471	A	484	MET	0	-0.050	-0.017	17.173	-1.462	-1.462	0.000	0.000	0.000	0.000
472	A	485	LYS	1	0.801	0.911	14.113	37.235	37.235	0.000	0.000	0.000	0.000
473	A	486	ARG	1	0.840	0.899	8.155	49.956	49.956	0.000	0.000	0.000	0.000
474	A	487	SER	0	-0.076	-0.083	10.172	-0.070	-0.070	0.000	0.000	0.000	0.000
475	A	488	ALA	0	0.062	0.031	11.099	0.351	0.351	0.000	0.000	0.000	0.000
476	A	489	ARG	1	0.877	0.939	13.430	32.480	32.480	0.000	0.000	0.000	0.000
477	A	490	TRP	0	0.047	0.021	9.229	-2.215	-2.215	0.000	0.000	0.000	0.000
478	A	491	LEU	0	-0.013	-0.022	11.540	0.613	0.613	0.000	0.000	0.000	0.000
479	A	492	GLN	0	0.028	0.024	13.868	0.759	0.759	0.000	0.000	0.000	0.000
480	A	493	GLU	-1	-0.965	-0.991	11.959	-42.589	-42.589	0.000	0.000	0.000	0.000
481	A	494	PHE	0	-0.132	-0.053	12.276	0.294	0.294	0.000	0.000	0.000	0.000
482	A	495	ASN	0	-0.049	-0.047	14.461	0.479	0.479	0.000	0.000	0.000	0.000
483	A	496	GLY	-1	-0.987	-0.968	18.081	-26.310	-26.310	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ARG)