FMO DATABASE

FMODB ID: 4QZ2N

Calculation Name: 1VCO-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VCO

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIA8

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	539
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-11154797.606541
FMO2-HF: Nuclear repulsion	10947465.945815
FMO2-HF: Total energy	-207331.660726
FMO2-MP2: Total energy	-207947.964758

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:10:ARG)

Summations of interaction energy for fragment #1(A:10: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.
-261.17	-258.594	12.672	-7.798	-7.45	-0.102

Interaction energy analysis for fragmet #1(A:10:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.717 / q_NPA : 1.837

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	12	ARG	1	0.813	0.895	3.869	55.805	57.021	-0.010	-0.488	-0.719	0.000
34	A	43	TYR	0	-0.033	-0.005	2.685	-7.445	-6.762	0.158	-0.166	-0.674	-0.001
137	A	146	GLU	-1	-0.829	-0.902	1.816	-162.547	-162.031	12.525	-7.119	-5.922	-0.101
268	A	277	LEU	0	-0.100	-0.042	3.829	-6.932	-6.771	-0.001	-0.025	-0.135	0.000
4	A	13	LYS	1	0.804	0.904	5.331	76.834	76.834	0.000	0.000	0.000	0.000
5	A	14	TYR	0	0.015	0.001	8.478	2.603	2.603	0.000	0.000	0.000	0.000
6	A	15	VAL	0	-0.012	-0.011	11.954	0.979	0.979	0.000	0.000	0.000	0.000
7	A	16	PHE	0	0.030	0.020	14.522	1.031	1.031	0.000	0.000	0.000	0.000
8	A	17	ILE	0	-0.002	0.005	17.653	0.919	0.919	0.000	0.000	0.000	0.000
9	A	18	THR	0	0.058	0.032	20.699	1.264	1.264	0.000	0.000	0.000	0.000
10	A	19	GLY	0	0.053	0.016	24.361	0.094	0.094	0.000	0.000	0.000	0.000
11	A	20	GLY	0	0.014	-0.008	27.623	0.098	0.098	0.000	0.000	0.000	0.000
12	A	21	VAL	0	-0.062	-0.027	30.665	0.105	0.105	0.000	0.000	0.000	0.000
13	A	22	VAL	0	0.007	-0.002	33.163	0.551	0.551	0.000	0.000	0.000	0.000
14	A	23	SER	0	0.085	0.048	32.180	-0.490	-0.490	0.000	0.000	0.000	0.000
15	A	24	SER	0	-0.017	-0.002	31.363	-0.782	-0.782	0.000	0.000	0.000	0.000
16	A	25	LEU	0	-0.016	-0.014	28.953	0.209	0.209	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.047	0.017	28.385	-0.109	-0.109	0.000	0.000	0.000	0.000
18	A	27	LYS	1	0.773	0.873	24.071	23.006	23.006	0.000	0.000	0.000	0.000
19	A	28	GLY	0	0.153	0.101	23.297	-0.991	-0.991	0.000	0.000	0.000	0.000
20	A	29	ILE	0	0.015	0.009	22.396	-1.098	-1.098	0.000	0.000	0.000	0.000
21	A	30	LEU	0	-0.018	0.011	20.742	-0.709	-0.709	0.000	0.000	0.000	0.000
22	A	31	THR	0	-0.015	-0.043	18.256	-1.572	-1.572	0.000	0.000	0.000	0.000
23	A	32	SER	0	-0.003	-0.013	17.505	-1.779	-1.779	0.000	0.000	0.000	0.000
24	A	33	SER	0	-0.032	-0.030	17.763	-0.920	-0.920	0.000	0.000	0.000	0.000
25	A	34	LEU	0	-0.009	-0.002	13.756	-0.842	-0.842	0.000	0.000	0.000	0.000
26	A	35	GLY	0	0.055	0.016	13.458	-2.484	-2.484	0.000	0.000	0.000	0.000
27	A	36	ALA	0	0.004	0.002	13.095	-2.172	-2.172	0.000	0.000	0.000	0.000
28	A	37	LEU	0	-0.080	-0.038	14.094	-1.140	-1.140	0.000	0.000	0.000	0.000
29	A	38	LEU	0	-0.007	0.003	9.079	-1.782	-1.782	0.000	0.000	0.000	0.000
30	A	39	ARG	1	0.952	0.969	9.215	37.241	37.241	0.000	0.000	0.000	0.000
31	A	40	ALA	0	-0.042	-0.008	10.849	-0.567	-0.567	0.000	0.000	0.000	0.000
32	A	41	ARG	1	0.669	0.798	8.615	43.171	43.171	0.000	0.000	0.000	0.000
33	A	42	GLY	0	-0.004	0.004	7.904	-3.475	-3.475	0.000	0.000	0.000	0.000
35	A	44	ARG	0	-0.059	-0.039	5.219	11.629	11.629	0.000	0.000	0.000	0.000
36	A	45	VAL	0	-0.033	-0.019	7.235	-2.996	-2.996	0.000	0.000	0.000	0.000
37	A	46	THR	0	0.027	-0.004	9.631	3.147	3.147	0.000	0.000	0.000	0.000
38	A	47	ALA	0	0.003	0.001	13.010	-0.964	-0.964	0.000	0.000	0.000	0.000
39	A	48	ILE	0	-0.015	0.001	16.140	0.766	0.766	0.000	0.000	0.000	0.000
40	A	49	LYS	1	0.807	0.931	19.102	22.581	22.581	0.000	0.000	0.000	0.000
41	A	50	ILE	0	-0.012	-0.006	22.029	0.469	0.469	0.000	0.000	0.000	0.000
42	A	51	ASP	-1	-0.750	-0.899	24.771	-21.729	-21.729	0.000	0.000	0.000	0.000
43	A	52	PRO	0	-0.057	-0.023	28.405	0.223	0.223	0.000	0.000	0.000	0.000
44	A	53	TYR	0	0.080	0.071	30.427	0.574	0.574	0.000	0.000	0.000	0.000
45	A	54	VAL	0	0.016	-0.022	33.082	-0.449	-0.449	0.000	0.000	0.000	0.000
46	A	55	ASN	0	0.002	0.017	34.344	0.058	0.058	0.000	0.000	0.000	0.000
47	A	56	VAL	0	0.005	0.012	32.100	-0.591	-0.591	0.000	0.000	0.000	0.000
48	A	57	ASP	-1	-0.841	-0.920	30.699	-20.227	-20.227	0.000	0.000	0.000	0.000
49	A	58	ALA	0	0.026	0.000	31.733	0.568	0.568	0.000	0.000	0.000	0.000
50	A	59	GLY	0	0.054	0.037	33.526	0.416	0.416	0.000	0.000	0.000	0.000
51	A	60	THR	0	-0.104	-0.054	35.667	0.381	0.381	0.000	0.000	0.000	0.000
52	A	61	MET	0	-0.052	-0.014	34.026	0.353	0.353	0.000	0.000	0.000	0.000
53	A	62	ARG	0	0.042	0.015	38.316	-0.243	-0.243	0.000	0.000	0.000	0.000
54	A	63	PRO	0	-0.036	-0.020	37.010	-0.147	-0.147	0.000	0.000	0.000	0.000
55	A	64	TYR	0	0.015	0.007	36.570	-0.378	-0.378	0.000	0.000	0.000	0.000
56	A	65	GLU	-1	-0.883	-0.953	38.634	-14.040	-14.040	0.000	0.000	0.000	0.000
57	A	66	HIS	0	-0.085	-0.054	39.156	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	67	GLY	0	0.023	0.020	35.490	-0.340	-0.340	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.835	-0.877	30.643	-19.203	-19.203	0.000	0.000	0.000	0.000
60	A	69	VAL	0	-0.009	0.015	32.412	-0.596	-0.596	0.000	0.000	0.000	0.000
61	A	70	PHE	0	-0.028	0.008	24.816	0.254	0.254	0.000	0.000	0.000	0.000
62	A	71	VAL	0	0.018	0.010	29.110	0.198	0.198	0.000	0.000	0.000	0.000
63	A	72	THR	0	-0.034	-0.022	23.874	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	73	ALA	0	0.034	0.012	23.354	0.820	0.820	0.000	0.000	0.000	0.000
65	A	74	ASP	-1	-0.808	-0.884	24.517	-23.997	-23.997	0.000	0.000	0.000	0.000
66	A	75	GLY	0	0.020	0.005	26.369	0.542	0.542	0.000	0.000	0.000	0.000
67	A	76	ALA	0	-0.073	-0.030	27.017	0.643	0.643	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.859	-0.936	28.937	-17.940	-17.940	0.000	0.000	0.000	0.000
69	A	78	THR	0	-0.033	-0.034	25.828	-0.109	-0.109	0.000	0.000	0.000	0.000
70	A	79	ASP	-1	-0.803	-0.917	27.367	-20.793	-20.793	0.000	0.000	0.000	0.000
71	A	80	LEU	0	0.026	0.011	27.330	-0.735	-0.735	0.000	0.000	0.000	0.000
72	A	81	ASP	-1	-0.868	-0.935	24.007	-23.128	-23.128	0.000	0.000	0.000	0.000
73	A	82	ILE	0	-0.024	-0.007	22.152	-1.167	-1.167	0.000	0.000	0.000	0.000
74	A	83	GLY	0	0.067	0.038	22.563	-0.759	-0.759	0.000	0.000	0.000	0.000
75	A	84	HIS	0	-0.022	-0.012	23.484	-0.539	-0.539	0.000	0.000	0.000	0.000
76	A	85	TYR	0	-0.018	-0.043	18.679	-1.080	-1.080	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.721	-0.831	18.681	-26.898	-26.898	0.000	0.000	0.000	0.000
78	A	87	ARG	1	0.813	0.895	19.953	21.610	21.610	0.000	0.000	0.000	0.000
79	A	88	PHE	0	-0.047	-0.041	18.697	0.162	0.162	0.000	0.000	0.000	0.000
80	A	89	LEU	0	-0.026	-0.004	13.396	-1.397	-1.397	0.000	0.000	0.000	0.000
81	A	90	ASP	-1	-0.813	-0.858	15.290	-30.232	-30.232	0.000	0.000	0.000	0.000
82	A	91	MET	0	-0.041	-0.009	13.259	-1.552	-1.552	0.000	0.000	0.000	0.000
83	A	92	ASP	-1	-0.786	-0.878	17.395	-25.021	-25.021	0.000	0.000	0.000	0.000
84	A	93	LEU	0	-0.056	-0.019	16.893	-1.497	-1.497	0.000	0.000	0.000	0.000
85	A	94	SER	0	-0.038	-0.031	20.222	0.929	0.929	0.000	0.000	0.000	0.000
86	A	95	ARG	1	0.954	0.944	22.431	21.318	21.318	0.000	0.000	0.000	0.000
87	A	96	GLY	0	-0.009	0.006	21.402	0.296	0.296	0.000	0.000	0.000	0.000
88	A	97	ASN	0	-0.009	-0.006	17.215	0.013	0.013	0.000	0.000	0.000	0.000
89	A	98	ASN	0	-0.024	-0.014	20.840	0.710	0.710	0.000	0.000	0.000	0.000
90	A	99	LEU	0	0.005	0.026	22.064	0.609	0.609	0.000	0.000	0.000	0.000
91	A	100	THR	0	0.030	-0.007	25.357	0.107	0.107	0.000	0.000	0.000	0.000
92	A	101	THR	0	-0.018	-0.039	29.029	-0.491	-0.491	0.000	0.000	0.000	0.000
93	A	102	GLY	0	0.041	0.028	31.376	0.195	0.195	0.000	0.000	0.000	0.000
94	A	103	GLN	0	-0.072	-0.054	27.092	-0.539	-0.539	0.000	0.000	0.000	0.000
95	A	104	VAL	0	0.006	0.023	26.771	0.023	0.023	0.000	0.000	0.000	0.000
96	A	105	TYR	0	0.037	0.001	29.440	0.256	0.256	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.006	0.016	32.861	0.402	0.402	0.000	0.000	0.000	0.000
98	A	107	SER	0	-0.005	-0.015	29.033	0.267	0.267	0.000	0.000	0.000	0.000
99	A	108	VAL	0	-0.006	-0.001	29.012	0.146	0.146	0.000	0.000	0.000	0.000
100	A	109	ILE	0	0.036	0.010	31.386	0.406	0.406	0.000	0.000	0.000	0.000
101	A	110	GLN	0	-0.029	-0.027	33.352	0.044	0.044	0.000	0.000	0.000	0.000
102	A	111	LYS	1	0.885	0.946	25.316	23.889	23.889	0.000	0.000	0.000	0.000
103	A	112	GLU	-1	-0.895	-0.921	32.559	-16.133	-16.133	0.000	0.000	0.000	0.000
104	A	113	ARG	1	0.838	0.895	35.257	16.020	16.020	0.000	0.000	0.000	0.000
105	A	114	ARG	1	0.794	0.872	31.406	19.452	19.452	0.000	0.000	0.000	0.000
106	A	115	GLY	0	0.014	0.017	36.445	0.055	0.055	0.000	0.000	0.000	0.000
107	A	116	GLU	-1	-0.815	-0.882	30.812	-19.691	-19.691	0.000	0.000	0.000	0.000
108	A	117	TYR	0	0.010	-0.001	28.064	-0.498	-0.498	0.000	0.000	0.000	0.000
109	A	118	LEU	0	-0.019	-0.018	31.244	0.124	0.124	0.000	0.000	0.000	0.000
110	A	119	SER	0	-0.024	-0.011	34.520	0.323	0.323	0.000	0.000	0.000	0.000
111	A	120	GLN	0	-0.025	0.015	30.456	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	121	THR	0	-0.023	-0.019	35.627	0.228	0.228	0.000	0.000	0.000	0.000
113	A	122	VAL	0	0.007	0.007	32.219	-0.499	-0.499	0.000	0.000	0.000	0.000
114	A	123	GLN	0	-0.033	-0.024	32.592	0.538	0.538	0.000	0.000	0.000	0.000
115	A	124	VAL	0	0.020	-0.004	30.834	-0.552	-0.552	0.000	0.000	0.000	0.000
116	A	125	ILE	0	0.005	0.025	27.805	-0.801	-0.801	0.000	0.000	0.000	0.000
117	A	126	PRO	0	0.024	0.007	26.255	0.798	0.798	0.000	0.000	0.000	0.000
118	A	127	HIS	0	0.090	0.040	26.664	-0.717	-0.717	0.000	0.000	0.000	0.000
119	A	128	ILE	0	-0.018	0.008	27.452	-0.486	-0.486	0.000	0.000	0.000	0.000
120	A	129	THR	0	-0.058	-0.044	24.711	-0.598	-0.598	0.000	0.000	0.000	0.000
121	A	130	ASP	-1	-0.820	-0.913	22.626	-27.224	-27.224	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.781	-0.853	22.408	-25.067	-25.067	0.000	0.000	0.000	0.000
123	A	132	ILE	0	-0.030	-0.024	22.183	-0.766	-0.766	0.000	0.000	0.000	0.000
124	A	133	LYS	1	0.821	0.906	18.985	27.948	27.948	0.000	0.000	0.000	0.000
125	A	134	GLU	-1	-0.931	-0.972	18.278	-28.749	-28.749	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.808	0.893	18.744	23.020	23.020	0.000	0.000	0.000	0.000
127	A	136	ILE	0	0.003	0.001	15.965	-1.103	-1.103	0.000	0.000	0.000	0.000
128	A	137	ARG	1	0.755	0.849	13.964	36.551	36.551	0.000	0.000	0.000	0.000
129	A	138	LYS	1	0.912	0.976	14.444	26.480	26.480	0.000	0.000	0.000	0.000
130	A	139	VAL	0	0.019	0.014	16.256	-1.367	-1.367	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.011	-0.007	12.196	-1.287	-1.287	0.000	0.000	0.000	0.000
132	A	141	GLU	-1	-0.843	-0.895	9.715	-60.929	-60.929	0.000	0.000	0.000	0.000
133	A	142	GLU	-1	-0.917	-0.967	12.985	-32.512	-32.512	0.000	0.000	0.000	0.000
134	A	143	GLN	0	-0.021	0.005	13.722	-0.599	-0.599	0.000	0.000	0.000	0.000
135	A	144	LYS	1	0.953	0.969	9.242	44.222	44.222	0.000	0.000	0.000	0.000
136	A	145	ALA	0	0.009	0.017	8.249	-5.047	-5.047	0.000	0.000	0.000	0.000
138	A	147	ILE	0	-0.013	-0.016	5.800	-0.430	-0.430	0.000	0.000	0.000	0.000
139	A	148	VAL	0	0.013	0.011	8.204	3.146	3.146	0.000	0.000	0.000	0.000
140	A	149	VAL	0	-0.020	-0.011	11.986	0.557	0.557	0.000	0.000	0.000	0.000
141	A	150	VAL	0	0.015	0.007	14.841	1.437	1.437	0.000	0.000	0.000	0.000
142	A	151	GLU	-1	-0.745	-0.821	18.135	-24.767	-24.767	0.000	0.000	0.000	0.000
143	A	152	VAL	0	0.004	-0.002	21.350	0.466	0.466	0.000	0.000	0.000	0.000
144	A	153	GLY	0	0.008	0.007	24.516	0.477	0.477	0.000	0.000	0.000	0.000
145	A	154	GLY	0	0.070	0.033	27.551	0.029	0.029	0.000	0.000	0.000	0.000
146	A	155	THR	0	-0.122	-0.075	29.876	-0.374	-0.374	0.000	0.000	0.000	0.000
147	A	156	VAL	0	-0.013	-0.015	27.897	0.265	0.265	0.000	0.000	0.000	0.000
148	A	157	GLY	0	-0.022	-0.018	30.918	0.365	0.365	0.000	0.000	0.000	0.000
149	A	158	ASP	-1	-0.817	-0.853	33.216	-18.822	-18.822	0.000	0.000	0.000	0.000
150	A	159	ILE	0	0.029	-0.007	34.333	-0.247	-0.247	0.000	0.000	0.000	0.000
151	A	160	GLU	-1	-0.930	-0.956	33.069	-18.791	-18.791	0.000	0.000	0.000	0.000
152	A	161	SER	0	-0.011	-0.049	28.956	-0.712	-0.712	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.019	-0.001	28.651	-0.907	-0.907	0.000	0.000	0.000	0.000
154	A	163	PRO	0	0.018	-0.003	29.081	-0.540	-0.540	0.000	0.000	0.000	0.000
155	A	164	PHE	0	0.034	0.014	25.085	-0.939	-0.939	0.000	0.000	0.000	0.000
156	A	165	LEU	0	-0.026	-0.012	24.240	-1.246	-1.246	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.748	-0.830	24.454	-24.801	-24.801	0.000	0.000	0.000	0.000
158	A	167	ALA	0	0.000	-0.004	23.074	-0.865	-0.865	0.000	0.000	0.000	0.000
159	A	168	ILE	0	-0.018	-0.009	19.969	-1.424	-1.424	0.000	0.000	0.000	0.000
160	A	169	ARG	1	0.805	0.903	19.526	22.980	22.980	0.000	0.000	0.000	0.000
161	A	170	GLN	0	-0.021	-0.018	20.342	-1.439	-1.439	0.000	0.000	0.000	0.000
162	A	171	PHE	0	0.012	0.008	14.426	-0.729	-0.729	0.000	0.000	0.000	0.000
163	A	172	ARG	1	0.749	0.857	15.042	32.081	32.081	0.000	0.000	0.000	0.000
164	A	173	PHE	0	-0.046	-0.016	15.532	-0.799	-0.799	0.000	0.000	0.000	0.000
165	A	174	ASP	-1	-0.809	-0.903	15.275	-34.322	-34.322	0.000	0.000	0.000	0.000
166	A	175	GLU	-1	-0.815	-0.901	10.716	-50.407	-50.407	0.000	0.000	0.000	0.000
167	A	176	GLY	0	0.002	0.021	10.293	-4.743	-4.743	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.833	-0.934	12.023	-37.879	-37.879	0.000	0.000	0.000	0.000
169	A	178	GLY	0	-0.022	0.000	10.586	-3.545	-3.545	0.000	0.000	0.000	0.000
170	A	179	ASN	0	-0.044	-0.030	7.234	-10.314	-10.314	0.000	0.000	0.000	0.000
171	A	180	THR	0	0.026	0.008	9.886	0.449	0.449	0.000	0.000	0.000	0.000
172	A	181	LEU	0	-0.001	0.017	13.293	1.721	1.721	0.000	0.000	0.000	0.000
173	A	182	TYR	0	-0.023	-0.030	15.556	0.116	0.116	0.000	0.000	0.000	0.000
174	A	183	LEU	0	0.021	0.009	18.543	0.866	0.866	0.000	0.000	0.000	0.000
175	A	184	HIS	1	0.795	0.881	20.470	23.293	23.293	0.000	0.000	0.000	0.000
176	A	185	LEU	0	0.030	0.025	24.219	0.065	0.065	0.000	0.000	0.000	0.000
177	A	186	THR	0	-0.018	-0.031	25.986	0.228	0.228	0.000	0.000	0.000	0.000
178	A	187	LEU	0	0.017	0.018	29.727	-0.036	-0.036	0.000	0.000	0.000	0.000
179	A	188	VAL	0	-0.032	-0.026	32.062	0.184	0.184	0.000	0.000	0.000	0.000
180	A	189	PRO	0	-0.009	0.005	34.593	0.052	0.052	0.000	0.000	0.000	0.000
181	A	190	TYR	0	-0.060	-0.032	37.750	-0.158	-0.158	0.000	0.000	0.000	0.000
182	A	191	LEU	0	-0.032	-0.019	39.487	0.178	0.178	0.000	0.000	0.000	0.000
183	A	192	GLU	-1	-0.822	-0.924	41.864	-14.559	-14.559	0.000	0.000	0.000	0.000
184	A	193	THR	0	-0.011	0.009	44.360	0.142	0.142	0.000	0.000	0.000	0.000
185	A	194	SER	0	-0.019	-0.023	45.623	0.179	0.179	0.000	0.000	0.000	0.000
186	A	195	GLU	-1	-0.789	-0.860	43.166	-14.177	-14.177	0.000	0.000	0.000	0.000
187	A	196	GLU	-1	-0.794	-0.876	41.070	-14.187	-14.187	0.000	0.000	0.000	0.000
188	A	197	PHE	0	0.033	0.002	34.990	-0.102	-0.102	0.000	0.000	0.000	0.000
189	A	198	LYS	1	0.787	0.876	38.324	14.169	14.169	0.000	0.000	0.000	0.000
190	A	199	THR	0	0.052	0.010	34.584	-0.110	-0.110	0.000	0.000	0.000	0.000
191	A	200	LYS	1	0.950	0.979	35.314	14.682	14.682	0.000	0.000	0.000	0.000
192	A	201	PRO	0	0.044	0.028	35.805	-0.190	-0.190	0.000	0.000	0.000	0.000
193	A	202	THR	0	0.059	0.040	30.181	-0.537	-0.537	0.000	0.000	0.000	0.000
194	A	203	GLN	0	-0.032	-0.008	32.064	-0.208	-0.208	0.000	0.000	0.000	0.000
195	A	204	HIS	0	0.040	0.010	33.799	-0.575	-0.575	0.000	0.000	0.000	0.000
196	A	205	SER	0	0.029	0.041	31.420	-0.454	-0.454	0.000	0.000	0.000	0.000
197	A	206	VAL	0	0.006	-0.002	27.986	-0.495	-0.495	0.000	0.000	0.000	0.000
198	A	207	ALA	0	-0.038	-0.018	30.201	-0.392	-0.392	0.000	0.000	0.000	0.000
199	A	208	THR	0	0.006	-0.010	32.779	0.115	0.115	0.000	0.000	0.000	0.000
200	A	209	LEU	0	-0.008	-0.004	25.516	-0.095	-0.095	0.000	0.000	0.000	0.000
201	A	210	ARG	1	0.865	0.942	28.243	19.906	19.906	0.000	0.000	0.000	0.000
202	A	211	GLY	0	-0.029	0.002	29.628	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	212	VAL	0	-0.020	-0.007	27.848	0.274	0.274	0.000	0.000	0.000	0.000
204	A	213	GLY	0	0.024	0.013	27.237	-0.590	-0.590	0.000	0.000	0.000	0.000
205	A	214	ILE	0	-0.037	-0.025	22.872	-1.025	-1.025	0.000	0.000	0.000	0.000
206	A	215	GLN	0	-0.010	-0.014	23.503	1.889	1.889	0.000	0.000	0.000	0.000
207	A	216	PRO	0	-0.032	-0.009	22.106	-1.088	-1.088	0.000	0.000	0.000	0.000
208	A	217	ASP	-1	-0.710	-0.833	18.222	-31.828	-31.828	0.000	0.000	0.000	0.000
209	A	218	ILE	0	-0.027	-0.015	16.448	0.105	0.105	0.000	0.000	0.000	0.000
210	A	219	LEU	0	-0.023	-0.011	20.696	0.604	0.604	0.000	0.000	0.000	0.000
211	A	220	VAL	0	0.004	0.005	22.103	-0.195	-0.195	0.000	0.000	0.000	0.000
212	A	221	LEU	0	-0.003	-0.007	24.917	0.585	0.585	0.000	0.000	0.000	0.000
213	A	222	ARG	1	0.896	0.944	28.703	19.408	19.408	0.000	0.000	0.000	0.000
214	A	223	SER	0	-0.008	-0.023	30.340	0.697	0.697	0.000	0.000	0.000	0.000
215	A	224	ALA	0	0.025	0.020	33.179	-0.304	-0.304	0.000	0.000	0.000	0.000
216	A	225	ARG	1	0.876	0.936	34.453	14.687	14.687	0.000	0.000	0.000	0.000
217	A	226	PRO	0	0.008	-0.009	30.430	-0.245	-0.245	0.000	0.000	0.000	0.000
218	A	227	VAL	0	0.036	0.013	30.582	0.572	0.572	0.000	0.000	0.000	0.000
219	A	228	PRO	0	0.033	0.017	31.150	-0.567	-0.567	0.000	0.000	0.000	0.000
220	A	229	GLU	-1	-0.914	-0.958	29.757	-19.571	-19.571	0.000	0.000	0.000	0.000
221	A	230	GLU	-1	-0.857	-0.936	31.731	-17.542	-17.542	0.000	0.000	0.000	0.000
222	A	231	VAL	0	-0.036	-0.017	33.841	0.088	0.088	0.000	0.000	0.000	0.000
223	A	232	ARG	1	0.896	0.935	26.822	20.827	20.827	0.000	0.000	0.000	0.000
224	A	233	ARG	1	0.971	0.996	29.763	18.411	18.411	0.000	0.000	0.000	0.000
225	A	234	LYS	1	0.936	0.963	31.255	16.374	16.374	0.000	0.000	0.000	0.000
226	A	235	VAL	0	0.002	-0.011	29.246	0.088	0.088	0.000	0.000	0.000	0.000
227	A	236	ALA	0	-0.003	0.022	28.000	-0.165	-0.165	0.000	0.000	0.000	0.000
228	A	237	LEU	0	-0.016	-0.012	29.067	-0.274	-0.274	0.000	0.000	0.000	0.000
229	A	238	PHE	0	-0.007	0.016	31.803	0.232	0.232	0.000	0.000	0.000	0.000
230	A	239	THR	0	-0.056	-0.063	28.134	-0.216	-0.216	0.000	0.000	0.000	0.000
231	A	240	ASN	0	-0.015	-0.005	27.278	0.046	0.046	0.000	0.000	0.000	0.000
232	A	241	VAL	0	-0.015	0.024	22.780	-0.813	-0.813	0.000	0.000	0.000	0.000
233	A	242	ARG	1	0.976	0.989	19.137	29.348	29.348	0.000	0.000	0.000	0.000
234	A	243	PRO	0	0.071	0.002	24.114	-0.516	-0.516	0.000	0.000	0.000	0.000
235	A	244	GLY	0	-0.032	-0.006	22.550	0.154	0.154	0.000	0.000	0.000	0.000
236	A	245	HIS	0	-0.047	-0.027	17.448	-1.527	-1.527	0.000	0.000	0.000	0.000
237	A	246	VAL	0	0.003	0.013	21.544	-0.095	-0.095	0.000	0.000	0.000	0.000
238	A	247	PHE	0	0.026	0.016	19.530	0.425	0.425	0.000	0.000	0.000	0.000
239	A	248	SER	0	-0.015	-0.009	24.757	0.927	0.927	0.000	0.000	0.000	0.000
240	A	249	SER	0	0.019	0.003	26.058	-0.872	-0.872	0.000	0.000	0.000	0.000
241	A	250	PRO	0	0.006	0.012	27.667	0.472	0.472	0.000	0.000	0.000	0.000
242	A	251	THR	0	-0.056	-0.029	30.083	-0.331	-0.331	0.000	0.000	0.000	0.000
243	A	252	VAL	0	-0.047	-0.020	28.284	0.149	0.149	0.000	0.000	0.000	0.000
244	A	253	GLU	-1	-0.871	-0.923	31.721	-16.255	-16.255	0.000	0.000	0.000	0.000
245	A	254	HIS	0	0.035	0.018	29.524	-0.367	-0.367	0.000	0.000	0.000	0.000
246	A	255	LEU	0	0.023	-0.001	26.450	-0.596	-0.596	0.000	0.000	0.000	0.000
247	A	256	TYR	0	-0.050	-0.053	24.190	-0.700	-0.700	0.000	0.000	0.000	0.000
248	A	257	GLU	-1	-0.780	-0.898	24.201	-19.745	-19.745	0.000	0.000	0.000	0.000
249	A	258	VAL	0	-0.024	0.000	22.878	-0.304	-0.304	0.000	0.000	0.000	0.000
250	A	259	PRO	0	0.042	0.007	18.911	-0.590	-0.590	0.000	0.000	0.000	0.000
251	A	260	LEU	0	0.021	0.010	20.369	-0.682	-0.682	0.000	0.000	0.000	0.000
252	A	261	LEU	0	0.007	0.011	22.421	-0.215	-0.215	0.000	0.000	0.000	0.000
253	A	262	LEU	0	-0.003	0.005	19.983	0.112	0.112	0.000	0.000	0.000	0.000
254	A	263	GLU	-1	-0.757	-0.868	15.718	-35.113	-35.113	0.000	0.000	0.000	0.000
255	A	264	GLU	-1	-0.959	-0.971	19.180	-22.828	-22.828	0.000	0.000	0.000	0.000
256	A	265	GLN	0	0.029	0.006	22.351	0.180	0.180	0.000	0.000	0.000	0.000
257	A	266	GLY	0	-0.021	-0.009	18.603	0.039	0.039	0.000	0.000	0.000	0.000
258	A	267	LEU	0	-0.018	-0.004	16.814	-1.156	-1.156	0.000	0.000	0.000	0.000
259	A	268	GLY	0	0.042	0.023	13.900	-1.478	-1.478	0.000	0.000	0.000	0.000
260	A	269	ARG	1	0.940	0.968	12.934	27.046	27.046	0.000	0.000	0.000	0.000
261	A	270	ALA	0	-0.091	-0.024	14.135	-0.917	-0.917	0.000	0.000	0.000	0.000
262	A	271	VAL	0	0.023	0.002	11.037	-0.988	-0.988	0.000	0.000	0.000	0.000
263	A	272	GLU	-1	-0.764	-0.875	8.918	-47.826	-47.826	0.000	0.000	0.000	0.000
264	A	273	ARG	1	0.917	0.942	9.674	32.026	32.026	0.000	0.000	0.000	0.000
265	A	274	ALA	0	-0.052	-0.020	12.156	-0.141	-0.141	0.000	0.000	0.000	0.000
266	A	275	LEU	0	-0.017	0.004	8.459	0.023	0.023	0.000	0.000	0.000	0.000
267	A	276	GLY	0	-0.012	-0.011	8.466	-6.081	-6.081	0.000	0.000	0.000	0.000
269	A	278	GLU	-1	-0.894	-0.942	6.472	-41.104	-41.104	0.000	0.000	0.000	0.000
270	A	279	ALA	0	-0.065	-0.036	7.794	-2.163	-2.163	0.000	0.000	0.000	0.000
271	A	280	VAL	0	-0.032	-0.018	7.309	0.851	0.851	0.000	0.000	0.000	0.000
272	A	281	ILE	0	-0.014	-0.015	10.502	2.000	2.000	0.000	0.000	0.000	0.000
273	A	282	PRO	0	-0.012	0.009	13.110	-0.793	-0.793	0.000	0.000	0.000	0.000
274	A	283	ASN	0	0.033	0.025	14.070	3.632	3.632	0.000	0.000	0.000	0.000
275	A	284	LEU	0	-0.001	-0.012	16.240	0.100	0.100	0.000	0.000	0.000	0.000
276	A	285	SER	0	-0.010	-0.018	18.828	1.381	1.381	0.000	0.000	0.000	0.000
277	A	286	PHE	0	0.040	0.024	20.319	1.028	1.028	0.000	0.000	0.000	0.000
278	A	287	TRP	0	0.031	0.013	17.569	1.616	1.616	0.000	0.000	0.000	0.000
279	A	288	GLN	0	-0.018	-0.018	22.565	1.134	1.134	0.000	0.000	0.000	0.000
280	A	289	GLU	-1	-0.839	-0.902	24.812	-18.646	-18.646	0.000	0.000	0.000	0.000
281	A	290	ALA	0	-0.014	0.002	25.340	0.757	0.757	0.000	0.000	0.000	0.000
282	A	291	VAL	0	-0.007	-0.016	26.133	0.742	0.742	0.000	0.000	0.000	0.000
283	A	292	ARG	1	0.852	0.923	27.151	20.753	20.753	0.000	0.000	0.000	0.000
284	A	293	VAL	0	0.010	0.003	30.166	0.663	0.663	0.000	0.000	0.000	0.000
285	A	294	LEU	0	-0.029	-0.016	29.407	0.433	0.433	0.000	0.000	0.000	0.000
286	A	295	LYS	1	0.782	0.889	30.625	19.074	19.074	0.000	0.000	0.000	0.000
287	A	296	HIS	0	-0.038	-0.011	33.870	0.730	0.730	0.000	0.000	0.000	0.000
288	A	297	PRO	0	-0.015	0.006	35.950	-0.205	-0.205	0.000	0.000	0.000	0.000
289	A	298	GLU	-1	-0.875	-0.935	37.259	-15.431	-15.431	0.000	0.000	0.000	0.000
290	A	299	ARG	1	0.955	0.983	39.804	14.411	14.411	0.000	0.000	0.000	0.000
291	A	300	THR	0	-0.009	-0.021	40.220	-0.383	-0.383	0.000	0.000	0.000	0.000
292	A	301	VAL	0	0.050	0.060	40.761	0.351	0.351	0.000	0.000	0.000	0.000
293	A	302	LYS	1	0.853	0.923	42.231	12.580	12.580	0.000	0.000	0.000	0.000
294	A	303	ILE	0	-0.005	0.005	40.060	0.168	0.168	0.000	0.000	0.000	0.000
295	A	304	ALA	0	0.002	0.002	43.782	-0.016	-0.016	0.000	0.000	0.000	0.000
296	A	305	ILE	0	-0.032	-0.008	39.328	-0.214	-0.214	0.000	0.000	0.000	0.000
297	A	306	ALA	0	0.051	0.031	43.677	0.166	0.166	0.000	0.000	0.000	0.000
298	A	307	GLY	0	0.007	-0.002	44.007	-0.087	-0.087	0.000	0.000	0.000	0.000
299	A	308	LYS	1	0.784	0.902	44.365	13.709	13.709	0.000	0.000	0.000	0.000
300	A	309	TYR	-1	-0.772	-0.884	41.760	-13.983	-13.983	0.000	0.000	0.000	0.000
301	A	310	VAL	0	-0.027	-0.005	43.787	-0.033	-0.033	0.000	0.000	0.000	0.000
302	A	311	LYS	1	0.787	0.884	39.161	15.436	15.436	0.000	0.000	0.000	0.000
303	A	312	MET	0	0.026	0.035	38.146	-0.272	-0.272	0.000	0.000	0.000	0.000
304	A	313	PRO	0	-0.053	-0.033	36.437	-0.356	-0.356	0.000	0.000	0.000	0.000
305	A	314	ASP	-1	-0.793	-0.890	34.330	-16.709	-16.709	0.000	0.000	0.000	0.000
306	A	315	ALA	0	0.023	0.030	34.852	-0.384	-0.384	0.000	0.000	0.000	0.000
307	A	316	TYR	-1	-0.733	-0.887	36.140	-14.761	-14.761	0.000	0.000	0.000	0.000
308	A	317	LEU	0	0.000	0.012	29.429	-0.168	-0.168	0.000	0.000	0.000	0.000
309	A	318	SER	0	-0.021	-0.076	29.435	-0.634	-0.634	0.000	0.000	0.000	0.000
310	A	319	LEU	0	-0.018	0.010	30.846	-0.191	-0.191	0.000	0.000	0.000	0.000
311	A	320	LEU	0	0.021	0.006	33.954	0.048	0.048	0.000	0.000	0.000	0.000
312	A	321	GLU	-1	-0.787	-0.859	27.426	-21.232	-21.232	0.000	0.000	0.000	0.000
313	A	322	ALA	0	-0.034	-0.013	30.332	-0.233	-0.233	0.000	0.000	0.000	0.000
314	A	323	LEU	0	0.025	0.004	31.281	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	324	ARG	1	0.878	0.944	28.747	19.522	19.522	0.000	0.000	0.000	0.000
316	A	325	HIS	1	0.792	0.883	26.978	20.958	20.958	0.000	0.000	0.000	0.000
317	A	326	ALA	0	0.027	0.015	29.752	-0.140	-0.140	0.000	0.000	0.000	0.000
318	A	327	GLY	0	0.043	0.029	32.822	0.296	0.296	0.000	0.000	0.000	0.000
319	A	328	ILE	0	-0.006	-0.008	28.181	0.067	0.067	0.000	0.000	0.000	0.000
320	A	329	LYS	1	0.923	0.962	29.849	18.713	18.713	0.000	0.000	0.000	0.000
321	A	330	ASN	0	-0.065	-0.037	31.641	0.388	0.388	0.000	0.000	0.000	0.000
322	A	331	ARG	1	0.828	0.914	32.715	17.274	17.274	0.000	0.000	0.000	0.000
323	A	332	ALA	0	0.014	0.018	35.207	0.335	0.335	0.000	0.000	0.000	0.000
324	A	333	ARG	1	0.855	0.921	36.108	15.281	15.281	0.000	0.000	0.000	0.000
325	A	334	VAL	0	0.001	-0.004	36.869	0.346	0.346	0.000	0.000	0.000	0.000
326	A	335	GLU	-1	-0.876	-0.926	38.311	-15.428	-15.428	0.000	0.000	0.000	0.000
327	A	336	VAL	0	-0.010	-0.012	39.017	0.190	0.190	0.000	0.000	0.000	0.000
328	A	337	LYS	1	0.816	0.906	42.053	12.164	12.164	0.000	0.000	0.000	0.000
329	A	338	TRP	0	0.036	-0.030	39.330	-0.037	-0.037	0.000	0.000	0.000	0.000
330	A	339	VAL	0	-0.028	-0.014	45.607	0.308	0.308	0.000	0.000	0.000	0.000
331	A	340	ASP	-1	-0.791	-0.878	47.745	-12.451	-12.451	0.000	0.000	0.000	0.000
332	A	341	ALA	0	-0.033	-0.011	48.118	0.223	0.223	0.000	0.000	0.000	0.000
333	A	342	GLU	0	-0.071	-0.068	50.035	0.176	0.176	0.000	0.000	0.000	0.000
334	A	343	SER	-1	-0.674	-0.797	53.354	-11.342	-11.342	0.000	0.000	0.000	0.000
335	A	344	LEU	0	-0.115	-0.049	55.584	0.201	0.201	0.000	0.000	0.000	0.000
336	A	345	GLU	-1	-0.917	-0.948	54.902	-10.737	-10.737	0.000	0.000	0.000	0.000
337	A	346	ALA	0	-0.014	-0.008	53.202	0.094	0.094	0.000	0.000	0.000	0.000
338	A	347	ALA	0	0.021	0.026	55.285	-0.035	-0.035	0.000	0.000	0.000	0.000
339	A	348	ASP	0	-0.034	-0.028	58.527	0.003	0.003	0.000	0.000	0.000	0.000
340	A	349	LEU	0	0.069	0.028	53.144	-0.166	-0.166	0.000	0.000	0.000	0.000
341	A	350	GLU	0	-0.073	-0.035	55.723	-0.068	-0.068	0.000	0.000	0.000	0.000
342	A	351	GLU	-1	-0.756	-0.855	56.425	-10.661	-10.661	0.000	0.000	0.000	0.000
343	A	352	ALA	0	0.021	0.007	53.137	-0.196	-0.196	0.000	0.000	0.000	0.000
344	A	353	PHE	0	-0.002	-0.022	49.270	-0.280	-0.280	0.000	0.000	0.000	0.000
345	A	354	ARG	1	0.877	0.939	52.218	10.643	10.643	0.000	0.000	0.000	0.000
346	A	355	ASP	-1	-0.864	-0.922	49.557	-12.518	-12.518	0.000	0.000	0.000	0.000
347	A	356	VAL	0	-0.039	-0.014	46.887	-0.265	-0.265	0.000	0.000	0.000	0.000
348	A	357	SER	0	0.030	0.005	45.588	0.246	0.246	0.000	0.000	0.000	0.000
349	A	358	GLY	0	0.035	0.016	44.514	-0.097	-0.097	0.000	0.000	0.000	0.000
350	A	359	ILE	0	-0.040	-0.016	45.350	-0.061	-0.061	0.000	0.000	0.000	0.000
351	A	360	LEU	0	0.012	0.006	38.420	-0.139	-0.139	0.000	0.000	0.000	0.000
352	A	361	VAL	0	-0.001	0.003	43.124	0.163	0.163	0.000	0.000	0.000	0.000
353	A	362	PRO	0	-0.001	-0.001	40.030	-0.220	-0.220	0.000	0.000	0.000	0.000
354	A	363	GLY	0	0.040	0.007	39.699	0.345	0.345	0.000	0.000	0.000	0.000
355	A	364	GLY	0	0.024	-0.002	40.792	0.173	0.173	0.000	0.000	0.000	0.000
356	A	365	PHE	0	-0.015	-0.001	39.664	0.021	0.021	0.000	0.000	0.000	0.000
357	A	366	GLY	0	0.003	0.010	45.045	0.166	0.166	0.000	0.000	0.000	0.000
358	A	367	VAL	0	0.013	-0.018	48.845	-0.090	-0.090	0.000	0.000	0.000	0.000
359	A	368	ARG	1	0.884	0.939	47.172	12.953	12.953	0.000	0.000	0.000	0.000
360	A	369	GLY	0	0.069	0.036	49.483	-0.276	-0.276	0.000	0.000	0.000	0.000
361	A	370	ILE	0	-0.028	0.002	48.282	-0.067	-0.067	0.000	0.000	0.000	0.000
362	A	371	GLU	-1	-0.770	-0.870	51.286	-11.180	-11.180	0.000	0.000	0.000	0.000
363	A	372	GLY	0	0.037	0.012	53.322	0.127	0.127	0.000	0.000	0.000	0.000
364	A	373	LYS	1	0.817	0.907	44.516	13.633	13.633	0.000	0.000	0.000	0.000
365	A	374	VAL	0	-0.001	0.000	50.256	-0.061	-0.061	0.000	0.000	0.000	0.000
366	A	375	ARG	1	0.712	0.818	52.797	11.228	11.228	0.000	0.000	0.000	0.000
367	A	376	ALA	0	-0.026	-0.009	49.611	0.051	0.051	0.000	0.000	0.000	0.000
368	A	377	ALA	0	0.018	0.004	49.470	-0.058	-0.058	0.000	0.000	0.000	0.000
369	A	378	GLN	0	-0.024	-0.006	50.756	-0.020	-0.020	0.000	0.000	0.000	0.000
370	A	379	TYR	0	0.004	-0.013	53.148	0.090	0.090	0.000	0.000	0.000	0.000
371	A	380	ALA	0	0.012	0.009	49.237	0.061	0.061	0.000	0.000	0.000	0.000
372	A	381	ARG	1	0.764	0.855	51.374	11.128	11.128	0.000	0.000	0.000	0.000
373	A	382	GLU	-1	-0.887	-0.937	52.830	-10.526	-10.526	0.000	0.000	0.000	0.000
374	A	383	ARG	1	0.844	0.918	54.506	10.729	10.729	0.000	0.000	0.000	0.000
375	A	384	LYS	1	0.836	0.909	52.456	11.206	11.206	0.000	0.000	0.000	0.000
376	A	385	ILE	0	0.028	0.028	48.401	-0.136	-0.136	0.000	0.000	0.000	0.000
377	A	386	PRO	0	-0.018	-0.001	44.664	-0.053	-0.053	0.000	0.000	0.000	0.000
378	A	387	TYR	0	-0.010	-0.011	45.541	0.041	0.041	0.000	0.000	0.000	0.000
379	A	388	LEU	0	-0.012	-0.008	37.519	-0.181	-0.181	0.000	0.000	0.000	0.000
380	A	389	GLY	0	-0.008	-0.008	42.222	0.023	0.023	0.000	0.000	0.000	0.000
381	A	390	ILE	0	-0.039	-0.022	36.617	-0.179	-0.179	0.000	0.000	0.000	0.000
382	A	391	CYS	0	-0.003	0.017	38.148	0.258	0.258	0.000	0.000	0.000	0.000
383	A	392	LEU	0	0.012	0.023	40.101	0.380	0.380	0.000	0.000	0.000	0.000
384	A	393	GLY	0	0.020	-0.005	42.439	0.389	0.389	0.000	0.000	0.000	0.000
385	A	394	LEU	0	-0.042	-0.001	42.122	0.299	0.299	0.000	0.000	0.000	0.000
386	A	395	GLN	0	0.016	-0.012	44.255	0.226	0.226	0.000	0.000	0.000	0.000
387	A	396	ILE	0	-0.009	-0.004	46.712	0.318	0.318	0.000	0.000	0.000	0.000
388	A	397	ALA	0	0.014	0.014	47.187	0.307	0.307	0.000	0.000	0.000	0.000
389	A	398	VAL	0	-0.012	-0.007	47.646	0.258	0.258	0.000	0.000	0.000	0.000
390	A	399	ILE	0	-0.019	-0.004	50.203	0.269	0.269	0.000	0.000	0.000	0.000
391	A	400	GLU	-1	-0.762	-0.844	52.246	-11.062	-11.062	0.000	0.000	0.000	0.000
392	A	401	PHE	0	0.028	0.011	52.466	0.233	0.233	0.000	0.000	0.000	0.000
393	A	402	ALA	0	0.025	0.005	54.176	0.229	0.229	0.000	0.000	0.000	0.000
394	A	403	ARG	1	0.681	0.815	55.967	11.321	11.321	0.000	0.000	0.000	0.000
395	A	404	ASN	0	-0.070	-0.055	57.299	0.358	0.358	0.000	0.000	0.000	0.000
396	A	405	VAL	0	-0.050	-0.009	56.187	0.108	0.108	0.000	0.000	0.000	0.000
397	A	406	ALA	0	-0.018	-0.010	57.153	0.138	0.138	0.000	0.000	0.000	0.000
398	A	407	GLY	0	0.003	0.022	59.155	0.122	0.122	0.000	0.000	0.000	0.000
399	A	408	LEU	0	-0.031	-0.010	57.038	0.165	0.165	0.000	0.000	0.000	0.000
400	A	409	LYS	1	0.945	0.945	59.996	9.298	9.298	0.000	0.000	0.000	0.000
401	A	410	GLY	0	0.025	0.007	60.840	0.057	0.057	0.000	0.000	0.000	0.000
402	A	411	ALA	0	0.019	0.034	56.346	-0.082	-0.082	0.000	0.000	0.000	0.000
403	A	412	ASN	0	0.056	0.010	53.794	-0.240	-0.240	0.000	0.000	0.000	0.000
404	A	413	SER	0	0.041	0.034	48.918	-0.040	-0.040	0.000	0.000	0.000	0.000
405	A	414	THR	0	0.002	-0.030	51.697	0.065	0.065	0.000	0.000	0.000	0.000
406	A	415	GLU	-1	-0.871	-0.940	46.611	-13.535	-13.535	0.000	0.000	0.000	0.000
407	A	416	PHE	0	-0.099	-0.068	47.402	0.052	0.052	0.000	0.000	0.000	0.000
408	A	417	ASP	-1	-0.842	-0.935	53.117	-10.552	-10.552	0.000	0.000	0.000	0.000
409	A	418	PRO	0	-0.045	-0.027	54.790	-0.008	-0.008	0.000	0.000	0.000	0.000
410	A	419	HIS	0	-0.039	-0.013	56.508	0.085	0.085	0.000	0.000	0.000	0.000
411	A	420	THR	0	0.003	0.021	56.272	0.184	0.184	0.000	0.000	0.000	0.000
412	A	421	PRO	0	-0.060	-0.030	59.608	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	422	HIS	0	0.012	0.002	58.211	-0.081	-0.081	0.000	0.000	0.000	0.000
414	A	423	PRO	0	0.066	0.055	54.462	-0.158	-0.158	0.000	0.000	0.000	0.000
415	A	424	VAL	0	-0.009	-0.020	52.493	-0.137	-0.137	0.000	0.000	0.000	0.000
416	A	425	ILE	0	-0.053	-0.004	47.630	-0.259	-0.259	0.000	0.000	0.000	0.000
417	A	426	ASP	-1	-0.803	-0.872	49.113	-11.960	-11.960	0.000	0.000	0.000	0.000
418	A	427	LEU	0	-0.028	-0.022	46.524	-0.370	-0.370	0.000	0.000	0.000	0.000
419	A	428	MET	0	-0.019	0.012	40.986	0.121	0.121	0.000	0.000	0.000	0.000
420	A	429	PRO	0	0.016	0.006	45.609	0.147	0.147	0.000	0.000	0.000	0.000
421	A	430	GLU	-1	-0.873	-0.938	47.362	-12.975	-12.975	0.000	0.000	0.000	0.000
422	A	431	GLN	0	-0.050	-0.030	48.351	-0.137	-0.137	0.000	0.000	0.000	0.000
423	A	432	LEU	0	-0.056	-0.017	44.383	-0.090	-0.090	0.000	0.000	0.000	0.000
424	A	433	GLU	0	0.056	-0.016	42.684	-0.634	-0.634	0.000	0.000	0.000	0.000
425	A	434	VAL	0	0.013	0.011	43.920	-0.251	-0.251	0.000	0.000	0.000	0.000
426	A	435	GLU	-1	-0.871	-0.930	38.469	-16.405	-16.405	0.000	0.000	0.000	0.000
427	A	436	GLY	0	-0.004	0.005	39.499	-0.469	-0.469	0.000	0.000	0.000	0.000
428	A	437	LEU	0	-0.014	-0.018	35.841	-0.414	-0.414	0.000	0.000	0.000	0.000
429	A	438	GLY	0	0.040	0.035	40.423	0.117	0.117	0.000	0.000	0.000	0.000
430	A	439	GLY	0	0.020	0.009	42.595	-0.254	-0.254	0.000	0.000	0.000	0.000
431	A	440	THR	0	-0.071	-0.046	38.839	-0.112	-0.112	0.000	0.000	0.000	0.000
432	A	441	MET	0	-0.030	-0.018	37.158	0.462	0.462	0.000	0.000	0.000	0.000
433	A	442	ARG	1	0.761	0.876	36.713	15.806	15.806	0.000	0.000	0.000	0.000
434	A	443	LEU	0	0.002	0.002	32.657	-0.032	-0.032	0.000	0.000	0.000	0.000
435	A	444	GLY	0	0.071	0.032	29.430	-0.101	-0.101	0.000	0.000	0.000	0.000
436	A	445	ASP	-1	-0.839	-0.933	25.985	-21.886	-21.886	0.000	0.000	0.000	0.000
437	A	446	TRP	0	-0.045	-0.024	29.304	0.440	0.440	0.000	0.000	0.000	0.000
438	A	447	PRO	0	-0.003	0.006	31.831	-0.186	-0.186	0.000	0.000	0.000	0.000
439	A	448	MET	0	0.028	0.019	32.760	0.640	0.640	0.000	0.000	0.000	0.000
440	A	449	ARG	1	0.889	0.928	34.433	16.001	16.001	0.000	0.000	0.000	0.000
441	A	450	ILE	0	-0.027	-0.006	34.635	0.392	0.392	0.000	0.000	0.000	0.000
442	A	451	LYS	1	0.872	0.930	38.403	13.966	13.966	0.000	0.000	0.000	0.000
443	A	452	PRO	0	0.038	0.015	40.195	0.023	0.023	0.000	0.000	0.000	0.000
444	A	453	GLY	0	-0.027	-0.012	41.555	0.345	0.345	0.000	0.000	0.000	0.000
445	A	454	THR	0	-0.069	-0.031	41.704	0.146	0.146	0.000	0.000	0.000	0.000
446	A	455	LEU	0	-0.020	-0.011	40.860	-0.283	-0.283	0.000	0.000	0.000	0.000
447	A	456	LEU	0	0.010	-0.014	36.748	-0.398	-0.398	0.000	0.000	0.000	0.000
448	A	457	HIS	0	-0.002	0.000	37.425	-0.250	-0.250	0.000	0.000	0.000	0.000
449	A	458	ARG	1	0.817	0.891	37.083	14.438	14.438	0.000	0.000	0.000	0.000
450	A	459	LEU	0	-0.071	-0.009	35.889	-0.264	-0.264	0.000	0.000	0.000	0.000
451	A	460	TYR	0	-0.063	-0.074	30.895	-0.377	-0.377	0.000	0.000	0.000	0.000
452	A	461	GLY	0	-0.012	0.010	32.037	-0.572	-0.572	0.000	0.000	0.000	0.000
453	A	462	LYS	1	0.887	0.939	27.408	20.291	20.291	0.000	0.000	0.000	0.000
454	A	463	GLU	-1	-0.857	-0.936	33.487	-15.751	-15.751	0.000	0.000	0.000	0.000
455	A	464	GLU	-1	-0.875	-0.924	31.969	-17.537	-17.537	0.000	0.000	0.000	0.000
456	A	465	VAL	0	-0.079	-0.040	29.853	-0.731	-0.731	0.000	0.000	0.000	0.000
457	A	466	LEU	0	-0.005	0.006	25.699	0.247	0.247	0.000	0.000	0.000	0.000
458	A	467	GLU	-1	-0.810	-0.900	28.780	-19.976	-19.976	0.000	0.000	0.000	0.000
459	A	468	ARG	1	0.757	0.861	23.367	24.027	24.027	0.000	0.000	0.000	0.000
460	A	469	HIS	1	0.777	0.887	30.859	17.689	17.689	0.000	0.000	0.000	0.000
461	A	470	ARG	1	0.912	0.942	33.646	17.116	17.116	0.000	0.000	0.000	0.000
462	A	471	HIS	0	0.034	0.040	36.332	-0.111	-0.111	0.000	0.000	0.000	0.000
463	A	472	ARG	1	0.934	0.966	39.957	14.393	14.393	0.000	0.000	0.000	0.000
464	A	473	TYR	0	0.009	0.023	42.736	0.145	0.145	0.000	0.000	0.000	0.000
465	A	474	GLU	-1	-0.726	-0.886	41.744	-15.458	-15.458	0.000	0.000	0.000	0.000
466	A	475	VAL	0	-0.003	-0.005	45.233	0.309	0.309	0.000	0.000	0.000	0.000
467	A	476	ASN	0	0.000	-0.003	47.615	-0.163	-0.163	0.000	0.000	0.000	0.000
468	A	477	PRO	0	0.041	-0.002	48.125	0.170	0.170	0.000	0.000	0.000	0.000
469	A	478	LEU	0	-0.030	-0.008	50.597	0.131	0.131	0.000	0.000	0.000	0.000
470	A	479	TYR	0	0.018	-0.004	53.302	0.188	0.188	0.000	0.000	0.000	0.000
471	A	480	VAL	0	-0.032	0.005	48.815	0.068	0.068	0.000	0.000	0.000	0.000
472	A	481	ASP	-1	-0.780	-0.884	51.775	-11.274	-11.274	0.000	0.000	0.000	0.000
473	A	482	GLY	0	-0.059	-0.032	54.150	0.197	0.197	0.000	0.000	0.000	0.000
474	A	483	LEU	0	-0.001	-0.007	51.719	0.131	0.131	0.000	0.000	0.000	0.000
475	A	484	GLU	-1	-0.898	-0.961	49.348	-12.428	-12.428	0.000	0.000	0.000	0.000
476	A	485	ARG	1	0.797	0.895	53.322	10.979	10.979	0.000	0.000	0.000	0.000
477	A	486	ALA	0	-0.017	0.007	56.593	0.166	0.166	0.000	0.000	0.000	0.000
478	A	487	GLY	0	-0.006	-0.001	54.839	0.072	0.072	0.000	0.000	0.000	0.000
479	A	488	LEU	0	-0.071	-0.022	48.996	-0.181	-0.181	0.000	0.000	0.000	0.000
480	A	489	VAL	0	0.003	-0.004	46.150	0.024	0.024	0.000	0.000	0.000	0.000
481	A	490	VAL	0	0.059	0.028	44.495	-0.278	-0.278	0.000	0.000	0.000	0.000
482	A	491	SER	0	-0.010	-0.008	42.101	-0.126	-0.126	0.000	0.000	0.000	0.000
483	A	492	ALA	0	0.007	0.000	38.545	-0.361	-0.361	0.000	0.000	0.000	0.000
484	A	493	THR	0	-0.011	0.004	39.901	0.382	0.382	0.000	0.000	0.000	0.000
485	A	494	THR	0	0.004	0.014	36.246	-0.354	-0.354	0.000	0.000	0.000	0.000
486	A	495	PRO	0	-0.080	-0.043	35.715	0.447	0.447	0.000	0.000	0.000	0.000
487	A	496	GLY	0	0.047	0.029	38.001	0.295	0.295	0.000	0.000	0.000	0.000
488	A	497	MET	0	-0.068	-0.043	31.900	-0.696	-0.696	0.000	0.000	0.000	0.000
489	A	498	ARG	1	0.801	0.887	33.771	17.386	17.386	0.000	0.000	0.000	0.000
490	A	499	GLY	0	0.073	0.045	36.548	0.243	0.243	0.000	0.000	0.000	0.000
491	A	500	ARG	0	-0.016	0.041	38.343	0.771	0.771	0.000	0.000	0.000	0.000
492	A	501	GLY	0	0.040	-0.009	39.411	-0.329	-0.329	0.000	0.000	0.000	0.000
493	A	502	ALA	0	-0.022	-0.019	41.024	-0.102	-0.102	0.000	0.000	0.000	0.000
494	A	503	GLY	0	0.000	-0.004	41.710	0.371	0.371	0.000	0.000	0.000	0.000
495	A	504	LEU	0	-0.016	0.006	41.555	0.282	0.282	0.000	0.000	0.000	0.000
496	A	505	VAL	0	-0.016	-0.008	41.946	-0.284	-0.284	0.000	0.000	0.000	0.000
497	A	506	GLU	-1	-0.794	-0.892	36.724	-16.576	-16.576	0.000	0.000	0.000	0.000
498	A	507	ALA	0	-0.024	-0.017	39.289	-0.275	-0.275	0.000	0.000	0.000	0.000
499	A	508	ILE	0	-0.027	-0.004	41.318	0.248	0.248	0.000	0.000	0.000	0.000
500	A	509	GLU	-1	-0.702	-0.857	43.155	-14.268	-14.268	0.000	0.000	0.000	0.000
501	A	510	LEU	0	0.004	0.000	46.071	0.284	0.284	0.000	0.000	0.000	0.000
502	A	511	LYS	1	0.986	0.992	48.968	11.655	11.655	0.000	0.000	0.000	0.000
503	A	512	ASP	-1	-0.884	-0.929	50.534	-11.114	-11.114	0.000	0.000	0.000	0.000
504	A	513	HIS	0	-0.026	-0.020	48.647	0.050	0.050	0.000	0.000	0.000	0.000
505	A	514	PRO	0	0.014	0.031	47.948	-0.164	-0.164	0.000	0.000	0.000	0.000
506	A	515	PHE	0	-0.037	-0.028	39.762	-0.366	-0.366	0.000	0.000	0.000	0.000
507	A	516	PHE	0	0.034	0.020	45.719	0.031	0.031	0.000	0.000	0.000	0.000
508	A	517	LEU	0	0.004	0.003	38.856	-0.035	-0.035	0.000	0.000	0.000	0.000
509	A	518	GLY	0	0.043	0.016	41.766	0.032	0.032	0.000	0.000	0.000	0.000
510	A	519	LEU	0	0.004	-0.013	35.916	-0.043	-0.043	0.000	0.000	0.000	0.000
511	A	520	GLN	0	-0.004	-0.003	39.354	0.097	0.097	0.000	0.000	0.000	0.000
512	A	521	SER	0	-0.004	0.004	33.819	0.072	0.072	0.000	0.000	0.000	0.000
513	A	522	HIS	0	-0.013	-0.025	32.983	0.692	0.692	0.000	0.000	0.000	0.000
514	A	523	PRO	0	0.018	0.022	31.339	-0.678	-0.678	0.000	0.000	0.000	0.000
515	A	524	GLU	-1	-0.825	-0.911	30.533	-18.109	-18.109	0.000	0.000	0.000	0.000
516	A	525	PHE	0	-0.036	-0.020	27.971	-0.646	-0.646	0.000	0.000	0.000	0.000
517	A	526	LYS	1	0.830	0.925	24.476	22.462	22.462	0.000	0.000	0.000	0.000
518	A	527	SER	0	-0.021	0.010	25.544	-0.582	-0.582	0.000	0.000	0.000	0.000
519	A	528	ARG	1	0.808	0.871	20.360	26.588	26.588	0.000	0.000	0.000	0.000
520	A	529	PRO	0	-0.035	-0.018	22.291	0.722	0.722	0.000	0.000	0.000	0.000
521	A	530	MET	0	-0.022	-0.014	17.600	0.281	0.281	0.000	0.000	0.000	0.000
522	A	531	ARG	1	0.802	0.854	19.930	26.603	26.603	0.000	0.000	0.000	0.000
523	A	532	PRO	0	0.008	0.011	24.752	0.015	0.015	0.000	0.000	0.000	0.000
524	A	533	SER	0	0.008	0.004	28.220	0.206	0.206	0.000	0.000	0.000	0.000
525	A	534	PRO	0	0.028	0.011	30.063	0.449	0.449	0.000	0.000	0.000	0.000
526	A	535	PRO	0	0.044	0.015	32.904	0.497	0.497	0.000	0.000	0.000	0.000
527	A	536	PHE	0	0.066	0.016	32.972	0.458	0.458	0.000	0.000	0.000	0.000
528	A	537	VAL	0	-0.028	-0.014	31.793	0.214	0.214	0.000	0.000	0.000	0.000
529	A	538	GLY	0	0.038	0.016	34.911	0.297	0.297	0.000	0.000	0.000	0.000
530	A	539	PHE	0	-0.003	0.007	38.228	0.338	0.338	0.000	0.000	0.000	0.000
531	A	540	VAL	0	-0.003	-0.011	36.434	0.330	0.330	0.000	0.000	0.000	0.000
532	A	541	GLU	-1	-0.838	-0.889	38.467	-14.925	-14.925	0.000	0.000	0.000	0.000
533	A	542	ALA	0	-0.011	-0.010	40.069	0.353	0.353	0.000	0.000	0.000	0.000
534	A	543	ALA	0	0.000	0.004	42.073	0.341	0.341	0.000	0.000	0.000	0.000
535	A	544	LEU	0	-0.072	-0.059	39.217	0.239	0.239	0.000	0.000	0.000	0.000
536	A	545	ALA	0	-0.026	-0.010	43.533	0.206	0.206	0.000	0.000	0.000	0.000
537	A	546	TYR	0	0.010	0.009	45.955	0.297	0.297	0.000	0.000	0.000	0.000
538	A	547	GLN	0	-0.132	-0.079	45.492	0.016	0.016	0.000	0.000	0.000	0.000
539	A	548	GLU	-2	-1.907	-1.926	47.443	-24.253	-24.253	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ARG)