FMO DATABASE

FMODB ID: MZK1Z

Calculation Name: 2FR0-A-Xray549

Preferred Name:

Target Type:

Ligand Name: nadph dihydro-nicotinamide-adenine-dinucleotide phosphate

Ligand 3-letter code: NDP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FR0

Chain ID: A

ChEMBL ID:

UniProt ID: Q03131

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	468
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8211351.126949
FMO2-HF: Nuclear repulsion	8039818.090233
FMO2-HF: Total energy	-171533.036717
FMO2-MP2: Total energy	-172039.077296

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:1448:ASP)

Summations of interaction energy for fragment #1(A:1448:ASP)

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.
-47.6	-46.405	18.562	-8.963	-10.796	0.072

Interaction energy analysis for fragmet #1(A:1448:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.011

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	1450	VAL	0	0.037	0.022	2.121	-9.058	-7.722	6.618	-3.288	-4.666	0.037
4	A	1451	SER	0	-0.084	-0.058	1.832	-27.812	-28.591	11.914	-5.287	-5.849	0.032
5	A	1452	ALA	0	0.011	0.008	3.848	-5.616	-4.978	0.030	-0.388	-0.281	0.003
6	A	1453	LEU	0	-0.014	-0.001	5.922	-0.459	-0.459	0.000	0.000	0.000	0.000
7	A	1454	ARG	1	0.796	0.891	5.891	-6.756	-6.756	0.000	0.000	0.000	0.000
8	A	1455	TYR	0	0.025	0.014	8.917	-1.308	-1.308	0.000	0.000	0.000	0.000
9	A	1456	ARG	1	0.853	0.907	12.524	-0.375	-0.375	0.000	0.000	0.000	0.000
10	A	1457	ILE	0	-0.015	0.001	15.740	-0.291	-0.291	0.000	0.000	0.000	0.000
11	A	1458	GLU	-1	-0.824	-0.890	18.757	0.407	0.407	0.000	0.000	0.000	0.000
12	A	1459	TRP	0	0.037	0.018	21.408	-0.103	-0.103	0.000	0.000	0.000	0.000
13	A	1460	ARG	1	0.836	0.910	19.196	0.267	0.267	0.000	0.000	0.000	0.000
14	A	1461	PRO	0	-0.002	0.001	25.594	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	1462	THR	0	-0.038	-0.031	28.694	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	1463	GLY	0	-0.002	-0.010	30.842	0.038	0.038	0.000	0.000	0.000	0.000
17	A	1464	ALA	0	-0.010	0.008	33.672	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	1465	GLY	0	-0.005	-0.017	35.991	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	1466	GLU	-1	-0.972	-1.000	37.612	-0.224	-0.224	0.000	0.000	0.000	0.000
20	A	1467	PRO	0	0.014	0.018	41.405	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	1468	ALA	0	0.007	0.009	42.711	0.009	0.009	0.000	0.000	0.000	0.000
22	A	1469	ARG	1	0.870	0.947	45.673	0.099	0.099	0.000	0.000	0.000	0.000
23	A	1470	LEU	0	-0.015	0.000	45.250	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	1471	ASP	-1	-0.903	-0.962	48.539	-0.099	-0.099	0.000	0.000	0.000	0.000
25	A	1472	GLY	0	0.019	0.026	50.444	0.003	0.003	0.000	0.000	0.000	0.000
26	A	1473	THR	0	-0.063	-0.042	52.735	0.008	0.008	0.000	0.000	0.000	0.000
27	A	1474	TRP	0	0.062	0.035	43.062	0.000	0.000	0.000	0.000	0.000	0.000
28	A	1475	LEU	0	-0.022	-0.010	48.825	0.006	0.006	0.000	0.000	0.000	0.000
29	A	1476	VAL	0	0.020	0.007	47.387	0.001	0.001	0.000	0.000	0.000	0.000
30	A	1477	ALA	0	-0.008	0.000	45.859	0.003	0.003	0.000	0.000	0.000	0.000
31	A	1478	LYS	1	0.840	0.918	46.307	-0.104	-0.104	0.000	0.000	0.000	0.000
32	A	1479	TYR	0	0.037	-0.006	44.814	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	1480	ALA	0	0.003	-0.013	49.991	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	1481	GLY	0	-0.031	0.002	53.174	0.008	0.008	0.000	0.000	0.000	0.000
35	A	1482	THR	0	0.001	-0.012	47.400	0.013	0.013	0.000	0.000	0.000	0.000
36	A	1483	ALA	0	-0.008	-0.006	46.311	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	1484	ASP	-1	-0.834	-0.908	48.212	0.111	0.111	0.000	0.000	0.000	0.000
38	A	1485	GLU	-1	-0.888	-0.946	49.416	0.126	0.126	0.000	0.000	0.000	0.000
39	A	1486	THR	0	0.015	-0.010	43.999	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	1487	SER	0	-0.012	0.001	47.390	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	1488	THR	0	-0.048	-0.025	49.531	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	1489	ALA	0	0.024	0.011	47.544	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	1490	ALA	0	-0.016	-0.016	46.079	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	1491	ARG	1	0.847	0.920	47.520	-0.052	-0.052	0.000	0.000	0.000	0.000
45	A	1492	GLU	-1	-0.907	-0.947	50.687	0.037	0.037	0.000	0.000	0.000	0.000
46	A	1493	ALA	0	0.005	0.020	46.626	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	1494	LEU	0	-0.009	-0.012	45.598	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	1495	GLU	-1	-0.861	-0.947	49.158	0.002	0.002	0.000	0.000	0.000	0.000
49	A	1496	SER	0	-0.076	-0.051	50.797	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	1497	ALA	0	-0.055	-0.019	47.883	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	1498	GLY	0	-0.045	-0.022	49.858	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	1499	ALA	0	0.015	0.025	50.469	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	1500	ARG	1	0.907	0.941	52.518	0.027	0.027	0.000	0.000	0.000	0.000
54	A	1501	VAL	0	0.061	0.040	50.921	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	1502	ARG	1	0.906	0.974	53.164	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	1503	GLU	-1	-0.891	-0.949	51.921	0.075	0.075	0.000	0.000	0.000	0.000
57	A	1504	LEU	0	-0.064	-0.040	49.034	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	1505	VAL	0	0.035	0.014	50.658	0.008	0.008	0.000	0.000	0.000	0.000
59	A	1506	VAL	0	-0.019	-0.004	47.635	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	1507	ASP	-1	-0.869	-0.929	50.775	0.128	0.128	0.000	0.000	0.000	0.000
61	A	1508	ALA	0	-0.038	-0.032	48.313	0.003	0.003	0.000	0.000	0.000	0.000
62	A	1509	ARG	1	0.804	0.876	43.464	-0.252	-0.252	0.000	0.000	0.000	0.000
63	A	1510	CYS	0	-0.033	0.009	47.948	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	1511	GLY	0	0.020	0.023	47.516	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	1512	ARG	1	0.878	0.911	43.806	-0.082	-0.082	0.000	0.000	0.000	0.000
66	A	1513	ASP	-1	-0.899	-0.952	48.044	0.062	0.062	0.000	0.000	0.000	0.000
67	A	1514	GLU	-1	-0.865	-0.925	51.645	0.085	0.085	0.000	0.000	0.000	0.000
68	A	1515	LEU	0	0.020	-0.003	47.505	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	1516	ALA	0	0.015	0.002	50.093	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	1517	GLU	-1	-0.970	-0.977	51.499	0.011	0.011	0.000	0.000	0.000	0.000
71	A	1518	ARG	1	0.815	0.882	53.732	-0.084	-0.084	0.000	0.000	0.000	0.000
72	A	1519	LEU	0	-0.002	0.002	48.518	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	1520	ARG	1	0.932	0.962	52.233	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	1521	SER	0	-0.100	-0.043	55.377	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	1522	VAL	0	-0.079	-0.039	52.799	0.001	0.001	0.000	0.000	0.000	0.000
76	A	1523	GLY	0	-0.015	0.000	56.292	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	1524	GLU	-1	-0.913	-0.965	53.511	-0.062	-0.062	0.000	0.000	0.000	0.000
78	A	1525	VAL	0	-0.054	-0.035	48.608	0.007	0.007	0.000	0.000	0.000	0.000
79	A	1526	ALA	0	0.011	0.008	48.332	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	1527	GLY	0	0.029	0.003	45.310	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	1528	VAL	0	-0.030	-0.018	44.527	0.010	0.010	0.000	0.000	0.000	0.000
82	A	1529	LEU	0	0.018	0.009	41.742	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	1530	SER	0	-0.008	-0.006	41.160	0.009	0.009	0.000	0.000	0.000	0.000
84	A	1531	LEU	0	0.012	-0.010	41.749	0.005	0.005	0.000	0.000	0.000	0.000
85	A	1532	LEU	0	0.012	0.011	42.555	0.013	0.013	0.000	0.000	0.000	0.000
86	A	1533	ALA	0	-0.020	-0.011	38.499	0.015	0.015	0.000	0.000	0.000	0.000
87	A	1534	VAL	0	-0.059	-0.030	39.981	0.016	0.016	0.000	0.000	0.000	0.000
88	A	1535	ASP	-1	-0.863	-0.934	42.470	0.192	0.192	0.000	0.000	0.000	0.000
89	A	1536	GLU	-1	-0.747	-0.824	40.695	0.276	0.276	0.000	0.000	0.000	0.000
90	A	1537	ALA	0	0.011	0.000	42.477	0.016	0.016	0.000	0.000	0.000	0.000
91	A	1538	GLU	-1	-0.873	-0.943	38.711	0.363	0.363	0.000	0.000	0.000	0.000
92	A	1539	PRO	0	-0.024	0.000	41.704	0.010	0.010	0.000	0.000	0.000	0.000
93	A	1540	GLU	-1	-0.905	-0.962	41.925	0.396	0.396	0.000	0.000	0.000	0.000
94	A	1541	GLU	-1	-0.956	-0.967	42.098	0.302	0.302	0.000	0.000	0.000	0.000
95	A	1542	ALA	0	-0.010	-0.001	37.976	0.034	0.034	0.000	0.000	0.000	0.000
96	A	1543	PRO	0	0.024	0.013	34.640	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	1544	LEU	0	-0.005	-0.019	32.392	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	1545	ALA	0	-0.001	0.003	36.729	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	1546	LEU	0	-0.002	0.021	37.078	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	1547	ALA	0	0.013	0.015	40.713	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	1548	SER	0	0.003	-0.028	39.790	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	1549	LEU	0	-0.013	0.004	35.622	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	1550	ALA	0	-0.005	-0.016	38.998	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	1551	ASP	-1	-0.735	-0.833	41.894	0.152	0.152	0.000	0.000	0.000	0.000
105	A	1552	THR	0	-0.017	-0.021	38.260	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	1553	LEU	0	-0.046	-0.022	36.744	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	1554	SER	0	-0.017	-0.011	40.696	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	1555	LEU	0	0.017	0.001	43.445	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	1556	VAL	0	0.011	0.011	38.957	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	1557	GLN	0	-0.035	-0.037	40.828	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	1558	ALA	0	-0.014	0.016	44.059	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	1559	MET	0	-0.012	-0.009	43.937	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	1560	VAL	0	-0.038	-0.011	42.123	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	1561	SER	0	-0.039	-0.033	45.406	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	1562	ALA	0	-0.066	-0.028	48.632	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	1563	GLU	-1	-0.976	-0.978	48.224	-0.070	-0.070	0.000	0.000	0.000	0.000
117	A	1564	LEU	0	0.004	-0.005	47.808	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	1565	GLY	0	-0.019	-0.002	45.736	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	1566	CYS	0	-0.058	-0.001	44.587	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	1567	PRO	0	0.012	0.010	40.245	0.011	0.011	0.000	0.000	0.000	0.000
121	A	1568	LEU	0	-0.036	-0.028	40.081	0.011	0.011	0.000	0.000	0.000	0.000
122	A	1569	TRP	0	0.013	0.012	35.472	0.002	0.002	0.000	0.000	0.000	0.000
123	A	1570	THR	0	-0.020	-0.016	36.884	0.013	0.013	0.000	0.000	0.000	0.000
124	A	1571	VAL	0	-0.008	0.002	37.075	0.001	0.001	0.000	0.000	0.000	0.000
125	A	1572	THR	0	-0.028	-0.021	34.446	0.011	0.011	0.000	0.000	0.000	0.000
126	A	1573	GLU	-1	-0.777	-0.888	36.997	0.230	0.230	0.000	0.000	0.000	0.000
127	A	1574	SER	0	-0.014	-0.001	33.942	0.026	0.026	0.000	0.000	0.000	0.000
128	A	1575	ALA	0	-0.005	-0.008	32.479	0.046	0.046	0.000	0.000	0.000	0.000
129	A	1576	VAL	0	-0.063	-0.034	27.963	0.052	0.052	0.000	0.000	0.000	0.000
130	A	1577	ALA	0	0.002	0.016	26.638	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	1578	THR	0	-0.056	-0.055	26.440	0.016	0.016	0.000	0.000	0.000	0.000
132	A	1579	GLY	0	0.025	-0.001	25.242	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	1580	PRO	0	-0.041	-0.035	23.352	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	1581	PHE	0	0.014	0.022	26.148	0.039	0.039	0.000	0.000	0.000	0.000
135	A	1582	GLU	-1	-0.804	-0.853	29.240	0.328	0.328	0.000	0.000	0.000	0.000
136	A	1583	ARG	1	0.818	0.884	29.607	-0.582	-0.582	0.000	0.000	0.000	0.000
137	A	1584	VAL	0	-0.002	0.007	28.491	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	1585	ARG	1	0.842	0.925	31.570	-0.299	-0.299	0.000	0.000	0.000	0.000
139	A	1586	ASN	0	0.045	0.013	34.592	0.056	0.056	0.000	0.000	0.000	0.000
140	A	1587	ALA	0	0.004	0.006	30.029	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	1588	ALA	0	-0.022	-0.012	31.173	0.004	0.004	0.000	0.000	0.000	0.000
142	A	1589	HIS	0	0.026	0.003	33.722	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	1590	GLY	0	0.043	0.023	29.846	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	1591	ALA	0	-0.030	-0.024	29.944	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	1592	LEU	0	0.021	0.009	31.637	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	1593	TRP	0	-0.016	-0.024	28.963	-0.038	-0.038	0.000	0.000	0.000	0.000
147	A	1594	GLY	0	-0.045	-0.019	27.825	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	1595	VAL	0	0.005	-0.005	28.845	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	1596	GLY	0	0.056	0.027	31.749	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	1597	ARG	1	0.806	0.902	25.343	-0.334	-0.334	0.000	0.000	0.000	0.000
151	A	1598	VAL	0	-0.045	-0.006	28.570	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	1599	ILE	0	-0.001	-0.008	30.637	-0.041	-0.041	0.000	0.000	0.000	0.000
153	A	1600	ALA	0	-0.003	0.004	31.058	-0.031	-0.031	0.000	0.000	0.000	0.000
154	A	1601	LEU	0	-0.032	-0.013	27.111	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	1602	GLU	-1	-0.814	-0.918	31.656	0.019	0.019	0.000	0.000	0.000	0.000
156	A	1603	ASN	0	-0.039	-0.025	34.663	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	1604	PRO	0	-0.002	0.001	33.668	0.015	0.015	0.000	0.000	0.000	0.000
158	A	1605	ALA	0	0.001	0.006	35.834	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	1606	VAL	0	0.024	0.023	39.296	0.008	0.008	0.000	0.000	0.000	0.000
160	A	1607	TRP	0	0.020	0.017	33.490	0.034	0.034	0.000	0.000	0.000	0.000
161	A	1608	GLY	0	0.042	0.025	36.561	-0.030	-0.030	0.000	0.000	0.000	0.000
162	A	1609	GLY	0	0.014	-0.011	34.243	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	1610	LEU	0	-0.087	-0.023	30.947	0.021	0.021	0.000	0.000	0.000	0.000
164	A	1611	VAL	0	0.033	0.006	33.552	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	1612	ASP	-1	-0.760	-0.848	32.734	0.327	0.327	0.000	0.000	0.000	0.000
166	A	1613	VAL	0	-0.006	-0.002	34.667	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	1614	PRO	0	0.009	-0.004	36.964	0.030	0.030	0.000	0.000	0.000	0.000
168	A	1615	ALA	0	0.020	0.005	37.996	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	1616	GLY	0	0.008	0.011	39.978	0.004	0.004	0.000	0.000	0.000	0.000
170	A	1617	SER	0	-0.114	-0.074	41.241	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	1618	VAL	0	0.061	0.020	42.600	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	1619	ALA	0	-0.014	-0.003	43.863	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	1620	GLU	-1	-0.820	-0.899	38.551	0.120	0.120	0.000	0.000	0.000	0.000
174	A	1621	LEU	0	0.058	0.033	40.738	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	1622	ALA	0	0.041	0.017	42.227	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	1623	ARG	1	0.836	0.919	41.246	-0.082	-0.082	0.000	0.000	0.000	0.000
177	A	1624	HIS	0	-0.040	-0.024	38.971	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	1625	LEU	0	0.000	0.016	40.870	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	1626	ALA	0	0.019	0.009	42.136	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	1627	ALA	0	0.006	0.001	40.338	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	1628	VAL	0	-0.049	-0.023	36.691	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	1629	VAL	0	-0.033	-0.017	38.218	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	1630	SER	0	-0.023	-0.022	40.546	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	1631	GLY	0	0.017	0.018	37.498	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	1632	GLY	0	0.001	0.005	37.071	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	1633	ALA	0	-0.063	-0.027	32.169	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	1634	GLY	0	0.017	0.006	31.602	-0.038	-0.038	0.000	0.000	0.000	0.000
188	A	1635	GLU	-1	-0.774	-0.835	28.794	-0.245	-0.245	0.000	0.000	0.000	0.000
189	A	1636	ASP	-1	-0.785	-0.867	29.637	-0.090	-0.090	0.000	0.000	0.000	0.000
190	A	1637	GLN	0	-0.008	-0.022	26.913	0.124	0.124	0.000	0.000	0.000	0.000
191	A	1638	LEU	0	0.003	0.010	29.346	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	1639	ALA	0	0.017	0.020	30.578	0.032	0.032	0.000	0.000	0.000	0.000
193	A	1640	LEU	0	-0.044	-0.020	32.264	-0.036	-0.036	0.000	0.000	0.000	0.000
194	A	1641	ARG	1	0.813	0.865	31.785	-0.264	-0.264	0.000	0.000	0.000	0.000
195	A	1642	ALA	0	0.001	-0.007	35.899	-0.028	-0.028	0.000	0.000	0.000	0.000
196	A	1643	ASP	-1	-0.923	-0.947	33.591	0.164	0.164	0.000	0.000	0.000	0.000
197	A	1644	GLY	0	0.009	0.004	33.795	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	1645	VAL	0	-0.024	0.000	33.010	0.028	0.028	0.000	0.000	0.000	0.000
199	A	1646	TYR	0	-0.029	-0.032	27.915	-0.037	-0.037	0.000	0.000	0.000	0.000
200	A	1647	GLY	0	0.036	0.021	28.085	0.026	0.026	0.000	0.000	0.000	0.000
201	A	1648	ARG	1	0.806	0.917	22.567	-0.307	-0.307	0.000	0.000	0.000	0.000
202	A	1649	ARG	1	0.765	0.862	20.940	0.206	0.206	0.000	0.000	0.000	0.000
203	A	1650	TRP	0	0.000	-0.011	15.210	0.203	0.203	0.000	0.000	0.000	0.000
204	A	1651	VAL	0	-0.002	-0.007	15.150	-0.217	-0.217	0.000	0.000	0.000	0.000
205	A	1652	ARG	1	0.881	0.923	8.605	3.841	3.841	0.000	0.000	0.000	0.000
206	A	1653	ALA	0	-0.057	-0.022	10.469	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	1654	ALA	0	0.005	0.002	8.873	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	1655	ALA	0	0.020	0.004	6.549	1.449	1.449	0.000	0.000	0.000	0.000
209	A	1656	PRO	0	0.010	-0.007	7.104	-1.293	-1.293	0.000	0.000	0.000	0.000
210	A	1657	ALA	0	-0.070	-0.027	10.287	0.072	0.072	0.000	0.000	0.000	0.000
211	A	1658	THR	0	-0.030	-0.019	12.207	-0.730	-0.730	0.000	0.000	0.000	0.000
212	A	1659	ASP	-1	-0.899	-0.939	13.970	2.833	2.833	0.000	0.000	0.000	0.000
213	A	1660	ASP	-1	-0.965	-0.975	16.557	2.263	2.263	0.000	0.000	0.000	0.000
214	A	1661	GLU	-1	-0.871	-0.911	13.543	4.593	4.593	0.000	0.000	0.000	0.000
215	A	1662	TRP	0	-0.029	-0.036	15.549	-0.356	-0.356	0.000	0.000	0.000	0.000
216	A	1663	LYS	1	0.983	0.978	16.426	-1.803	-1.803	0.000	0.000	0.000	0.000
217	A	1664	PRO	0	-0.013	0.015	18.684	-0.235	-0.235	0.000	0.000	0.000	0.000
218	A	1665	THR	0	-0.010	-0.022	21.641	-0.092	-0.092	0.000	0.000	0.000	0.000
219	A	1666	GLY	0	0.020	0.037	25.256	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	1667	THR	0	0.002	-0.018	27.985	0.031	0.031	0.000	0.000	0.000	0.000
221	A	1668	VAL	0	-0.033	-0.008	22.303	0.045	0.045	0.000	0.000	0.000	0.000
222	A	1669	LEU	0	0.015	0.015	25.737	-0.057	-0.057	0.000	0.000	0.000	0.000
223	A	1670	VAL	0	-0.019	-0.013	22.804	0.115	0.115	0.000	0.000	0.000	0.000
224	A	1671	THR	0	0.016	-0.001	25.259	-0.092	-0.092	0.000	0.000	0.000	0.000
225	A	1672	GLY	0	0.033	0.001	25.439	0.065	0.065	0.000	0.000	0.000	0.000
226	A	1673	GLY	0	-0.028	-0.008	24.835	0.048	0.048	0.000	0.000	0.000	0.000
227	A	1674	THR	0	0.015	0.017	25.817	0.031	0.031	0.000	0.000	0.000	0.000
228	A	1675	GLY	0	0.013	0.016	26.291	-0.090	-0.090	0.000	0.000	0.000	0.000
229	A	1676	GLY	0	-0.025	-0.014	23.358	0.093	0.093	0.000	0.000	0.000	0.000
230	A	1677	VAL	0	0.026	0.011	18.232	0.092	0.092	0.000	0.000	0.000	0.000
231	A	1678	GLY	0	0.070	0.031	19.832	0.222	0.222	0.000	0.000	0.000	0.000
232	A	1679	GLY	0	0.072	0.033	21.922	0.110	0.110	0.000	0.000	0.000	0.000
233	A	1680	GLN	0	-0.055	-0.030	17.164	0.233	0.233	0.000	0.000	0.000	0.000
234	A	1681	ILE	0	-0.023	-0.012	16.118	0.311	0.311	0.000	0.000	0.000	0.000
235	A	1682	ALA	0	0.034	0.020	18.422	0.171	0.171	0.000	0.000	0.000	0.000
236	A	1683	ARG	1	0.853	0.897	18.833	-1.397	-1.397	0.000	0.000	0.000	0.000
237	A	1684	TRP	0	-0.083	-0.040	13.108	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	1685	LEU	0	0.011	0.001	16.570	0.144	0.144	0.000	0.000	0.000	0.000
239	A	1686	ALA	0	0.032	0.019	19.203	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	1687	ARG	1	0.937	0.966	14.455	-3.118	-3.118	0.000	0.000	0.000	0.000
241	A	1688	ARG	1	0.734	0.860	14.841	-3.823	-3.823	0.000	0.000	0.000	0.000
242	A	1689	GLY	0	-0.010	0.007	17.425	0.004	0.004	0.000	0.000	0.000	0.000
243	A	1690	ALA	0	-0.024	-0.022	21.020	-0.125	-0.125	0.000	0.000	0.000	0.000
244	A	1691	PRO	0	-0.037	-0.013	22.853	-0.096	-0.096	0.000	0.000	0.000	0.000
245	A	1692	HIS	0	0.031	0.023	26.464	-0.128	-0.128	0.000	0.000	0.000	0.000
246	A	1693	LEU	0	-0.002	0.007	23.199	0.105	0.105	0.000	0.000	0.000	0.000
247	A	1694	LEU	0	0.044	0.016	27.221	-0.106	-0.106	0.000	0.000	0.000	0.000
248	A	1695	LEU	0	-0.034	-0.007	25.333	0.061	0.061	0.000	0.000	0.000	0.000
249	A	1696	VAL	0	0.036	0.012	28.640	-0.084	-0.084	0.000	0.000	0.000	0.000
250	A	1697	SER	0	-0.027	-0.035	29.560	0.024	0.024	0.000	0.000	0.000	0.000
251	A	1698	ARG	1	0.974	0.981	31.991	-0.579	-0.579	0.000	0.000	0.000	0.000
252	A	1699	SER	0	0.012	0.018	34.309	-0.027	-0.027	0.000	0.000	0.000	0.000
253	A	1700	GLY	0	0.024	0.016	33.533	-0.021	-0.021	0.000	0.000	0.000	0.000
254	A	1701	PRO	0	-0.025	-0.031	33.786	0.023	0.023	0.000	0.000	0.000	0.000
255	A	1702	ASP	-1	-0.915	-0.943	35.671	0.516	0.516	0.000	0.000	0.000	0.000
256	A	1703	ALA	0	-0.081	-0.037	31.845	-0.026	-0.026	0.000	0.000	0.000	0.000
257	A	1704	ASP	-1	-0.879	-0.950	32.682	0.545	0.545	0.000	0.000	0.000	0.000
258	A	1705	GLY	0	0.019	0.015	30.158	0.051	0.051	0.000	0.000	0.000	0.000
259	A	1706	ALA	0	-0.022	-0.014	30.116	0.066	0.066	0.000	0.000	0.000	0.000
260	A	1707	GLY	0	-0.013	-0.009	31.047	0.041	0.041	0.000	0.000	0.000	0.000
261	A	1708	GLU	-1	-0.965	-0.982	27.627	0.815	0.815	0.000	0.000	0.000	0.000
262	A	1709	LEU	0	-0.004	-0.001	24.517	0.076	0.076	0.000	0.000	0.000	0.000
263	A	1710	VAL	0	0.023	0.006	27.018	0.095	0.095	0.000	0.000	0.000	0.000
264	A	1711	ALA	0	0.007	0.009	29.029	0.046	0.046	0.000	0.000	0.000	0.000
265	A	1712	GLU	-1	-0.841	-0.898	22.222	1.463	1.463	0.000	0.000	0.000	0.000
266	A	1713	LEU	0	-0.022	-0.015	22.760	0.126	0.126	0.000	0.000	0.000	0.000
267	A	1714	GLU	-1	-0.861	-0.923	25.488	1.032	1.032	0.000	0.000	0.000	0.000
268	A	1715	ALA	0	-0.067	-0.028	26.925	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	1716	LEU	0	-0.100	-0.054	20.543	0.072	0.072	0.000	0.000	0.000	0.000
270	A	1717	GLY	0	-0.032	0.000	23.296	0.126	0.126	0.000	0.000	0.000	0.000
271	A	1718	ALA	0	-0.001	0.001	24.249	0.028	0.028	0.000	0.000	0.000	0.000
272	A	1719	ARG	1	0.900	0.957	26.348	-1.047	-1.047	0.000	0.000	0.000	0.000
273	A	1720	THR	0	-0.025	-0.032	27.731	0.083	0.083	0.000	0.000	0.000	0.000
274	A	1721	THR	0	-0.033	-0.004	29.777	-0.098	-0.098	0.000	0.000	0.000	0.000
275	A	1722	VAL	0	-0.009	-0.009	30.524	0.065	0.065	0.000	0.000	0.000	0.000
276	A	1723	ALA	0	0.014	0.005	32.664	-0.056	-0.056	0.000	0.000	0.000	0.000
277	A	1724	ALA	0	0.008	0.003	34.019	0.029	0.029	0.000	0.000	0.000	0.000
278	A	1725	CYS	0	-0.031	-0.019	34.879	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	1726	ASP	-1	-0.858	-0.905	34.719	0.617	0.617	0.000	0.000	0.000	0.000
280	A	1727	VAL	0	0.031	0.009	30.647	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	1728	THR	0	-0.078	-0.060	34.012	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	1729	ASP	-1	-0.858	-0.905	36.516	0.485	0.485	0.000	0.000	0.000	0.000
283	A	1730	ARG	1	0.832	0.896	38.399	-0.570	-0.570	0.000	0.000	0.000	0.000
284	A	1731	GLU	-1	-0.774	-0.852	39.579	0.542	0.542	0.000	0.000	0.000	0.000
285	A	1732	SER	0	0.047	0.006	38.922	0.016	0.016	0.000	0.000	0.000	0.000
286	A	1733	VAL	0	-0.030	-0.019	33.996	0.038	0.038	0.000	0.000	0.000	0.000
287	A	1734	ARG	1	0.803	0.868	36.454	-0.515	-0.515	0.000	0.000	0.000	0.000
288	A	1735	GLU	-1	-0.956	-0.983	38.912	0.539	0.539	0.000	0.000	0.000	0.000
289	A	1736	LEU	0	-0.042	-0.020	32.652	0.017	0.017	0.000	0.000	0.000	0.000
290	A	1737	LEU	0	-0.042	-0.030	32.223	0.039	0.039	0.000	0.000	0.000	0.000
291	A	1738	GLY	0	-0.008	-0.002	35.773	0.018	0.018	0.000	0.000	0.000	0.000
292	A	1739	GLY	0	-0.014	0.003	38.132	-0.024	-0.024	0.000	0.000	0.000	0.000
293	A	1740	ILE	0	-0.098	-0.044	31.878	0.025	0.025	0.000	0.000	0.000	0.000
294	A	1741	GLY	0	0.026	0.022	35.800	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	1742	ASP	-1	-0.899	-0.965	35.767	0.761	0.761	0.000	0.000	0.000	0.000
296	A	1743	ASP	-1	-0.955	-0.979	36.035	0.879	0.879	0.000	0.000	0.000	0.000
297	A	1744	VAL	0	-0.128	-0.049	31.948	0.072	0.072	0.000	0.000	0.000	0.000
298	A	1745	PRO	0	0.075	0.053	31.675	0.027	0.027	0.000	0.000	0.000	0.000
299	A	1746	LEU	0	-0.011	-0.015	28.157	0.078	0.078	0.000	0.000	0.000	0.000
300	A	1747	SER	0	0.032	0.009	25.381	0.032	0.032	0.000	0.000	0.000	0.000
301	A	1748	ALA	0	-0.012	-0.007	22.529	0.093	0.093	0.000	0.000	0.000	0.000
302	A	1749	VAL	0	0.017	0.014	24.252	-0.084	-0.084	0.000	0.000	0.000	0.000
303	A	1750	PHE	0	0.002	-0.001	17.700	0.132	0.132	0.000	0.000	0.000	0.000
304	A	1751	HIS	0	0.009	0.005	22.665	-0.070	-0.070	0.000	0.000	0.000	0.000
305	A	1752	ALA	0	0.011	-0.001	21.973	0.013	0.013	0.000	0.000	0.000	0.000
306	A	1753	ALA	0	-0.043	-0.010	23.862	-0.081	-0.081	0.000	0.000	0.000	0.000
307	A	1754	ALA	0	-0.038	-0.032	26.178	-0.018	-0.018	0.000	0.000	0.000	0.000
308	A	1755	THR	0	-0.034	-0.018	28.124	0.001	0.001	0.000	0.000	0.000	0.000
309	A	1756	LEU	0	-0.046	-0.008	27.250	0.026	0.026	0.000	0.000	0.000	0.000
310	A	1757	ASP	-1	-0.886	-0.960	29.837	0.336	0.336	0.000	0.000	0.000	0.000
311	A	1758	ASP	-1	-0.894	-0.950	30.153	0.231	0.231	0.000	0.000	0.000	0.000
312	A	1759	GLY	0	-0.066	-0.048	32.736	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	1760	THR	0	-0.019	-0.006	34.256	0.013	0.013	0.000	0.000	0.000	0.000
314	A	1761	VAL	0	0.029	0.001	34.856	0.024	0.024	0.000	0.000	0.000	0.000
315	A	1762	ASP	-1	-0.877	-0.909	37.313	0.043	0.043	0.000	0.000	0.000	0.000
316	A	1763	THR	0	-0.037	-0.026	39.034	0.013	0.013	0.000	0.000	0.000	0.000
317	A	1764	LEU	0	-0.033	0.000	34.571	0.028	0.028	0.000	0.000	0.000	0.000
318	A	1765	THR	0	0.062	0.022	39.053	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	1766	GLY	0	0.073	0.024	38.913	0.019	0.019	0.000	0.000	0.000	0.000
320	A	1767	GLU	-1	-0.938	-0.957	39.284	0.257	0.257	0.000	0.000	0.000	0.000
321	A	1768	ARG	1	0.907	0.955	36.785	-0.203	-0.203	0.000	0.000	0.000	0.000
322	A	1769	ILE	0	0.040	0.021	33.887	0.024	0.024	0.000	0.000	0.000	0.000
323	A	1770	GLU	-1	-0.776	-0.835	35.228	0.449	0.449	0.000	0.000	0.000	0.000
324	A	1771	ARG	1	0.918	0.952	36.564	-0.275	-0.275	0.000	0.000	0.000	0.000
325	A	1772	ALA	0	-0.016	0.003	34.776	0.016	0.016	0.000	0.000	0.000	0.000
326	A	1773	SER	0	-0.008	-0.018	31.466	0.045	0.045	0.000	0.000	0.000	0.000
327	A	1774	ARG	1	0.822	0.879	32.037	-0.350	-0.350	0.000	0.000	0.000	0.000
328	A	1775	ALA	0	0.041	0.009	31.416	0.030	0.030	0.000	0.000	0.000	0.000
329	A	1776	LYS	1	0.897	0.972	24.217	-0.925	-0.925	0.000	0.000	0.000	0.000
330	A	1777	VAL	0	0.039	0.016	29.284	0.056	0.056	0.000	0.000	0.000	0.000
331	A	1778	LEU	0	0.003	-0.009	31.433	0.017	0.017	0.000	0.000	0.000	0.000
332	A	1779	GLY	0	0.013	0.017	31.392	0.006	0.006	0.000	0.000	0.000	0.000
333	A	1780	ALA	0	0.010	0.010	28.129	0.034	0.034	0.000	0.000	0.000	0.000
334	A	1781	ARG	1	0.894	0.948	29.726	-0.520	-0.520	0.000	0.000	0.000	0.000
335	A	1782	ASN	0	-0.007	-0.019	32.970	-0.026	-0.026	0.000	0.000	0.000	0.000
336	A	1783	LEU	0	0.030	0.012	28.356	0.006	0.006	0.000	0.000	0.000	0.000
337	A	1784	HIS	0	0.007	0.026	30.161	0.077	0.077	0.000	0.000	0.000	0.000
338	A	1785	GLU	-1	-0.885	-0.943	31.343	0.604	0.604	0.000	0.000	0.000	0.000
339	A	1786	LEU	0	-0.051	-0.022	34.521	-0.028	-0.028	0.000	0.000	0.000	0.000
340	A	1787	THR	0	-0.032	-0.039	30.188	0.026	0.026	0.000	0.000	0.000	0.000
341	A	1788	ARG	1	0.901	0.967	31.982	-0.669	-0.669	0.000	0.000	0.000	0.000
342	A	1789	GLU	-1	-0.901	-0.955	33.111	0.744	0.744	0.000	0.000	0.000	0.000
343	A	1790	LEU	0	-0.049	-0.014	31.948	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	1791	ASP	-1	-0.921	-0.952	30.494	1.194	1.194	0.000	0.000	0.000	0.000
345	A	1792	LEU	0	-0.060	-0.031	26.211	0.077	0.077	0.000	0.000	0.000	0.000
346	A	1793	THR	0	-0.010	-0.010	22.738	0.090	0.090	0.000	0.000	0.000	0.000
347	A	1794	ALA	0	-0.018	-0.012	20.200	0.138	0.138	0.000	0.000	0.000	0.000
348	A	1795	PHE	0	0.007	-0.004	22.043	-0.134	-0.134	0.000	0.000	0.000	0.000
349	A	1796	VAL	0	-0.001	0.001	17.879	0.013	0.013	0.000	0.000	0.000	0.000
350	A	1797	LEU	0	0.021	0.006	21.002	-0.105	-0.105	0.000	0.000	0.000	0.000
351	A	1798	PHE	0	-0.021	-0.013	18.233	0.160	0.160	0.000	0.000	0.000	0.000
352	A	1799	SER	0	-0.002	-0.033	20.107	-0.230	-0.230	0.000	0.000	0.000	0.000
353	A	1800	SER	0	-0.008	-0.010	19.936	0.078	0.078	0.000	0.000	0.000	0.000
354	A	1801	PHE	0	0.049	0.025	18.457	-0.068	-0.068	0.000	0.000	0.000	0.000
355	A	1802	ALA	0	-0.025	-0.012	20.037	-0.126	-0.126	0.000	0.000	0.000	0.000
356	A	1803	SER	0	-0.008	-0.018	22.997	-0.067	-0.067	0.000	0.000	0.000	0.000
357	A	1804	ALA	0	0.015	0.013	19.213	-0.077	-0.077	0.000	0.000	0.000	0.000
358	A	1805	PHE	0	0.016	-0.010	18.028	-0.057	-0.057	0.000	0.000	0.000	0.000
359	A	1806	GLY	0	0.030	0.048	22.696	-0.071	-0.071	0.000	0.000	0.000	0.000
360	A	1807	ALA	0	0.015	-0.019	24.646	-0.073	-0.073	0.000	0.000	0.000	0.000
361	A	1808	PRO	0	0.037	0.022	26.664	0.051	0.051	0.000	0.000	0.000	0.000
362	A	1809	GLY	0	-0.027	-0.005	29.435	0.002	0.002	0.000	0.000	0.000	0.000
363	A	1810	LEU	0	-0.016	-0.007	25.162	0.051	0.051	0.000	0.000	0.000	0.000
364	A	1811	GLY	0	0.042	0.019	29.288	0.046	0.046	0.000	0.000	0.000	0.000
365	A	1812	GLY	0	0.039	0.005	31.853	0.010	0.010	0.000	0.000	0.000	0.000
366	A	1813	TYR	0	0.028	0.006	23.624	0.068	0.068	0.000	0.000	0.000	0.000
367	A	1814	ALA	0	-0.004	0.010	26.893	0.077	0.077	0.000	0.000	0.000	0.000
368	A	1815	PRO	0	0.011	0.000	27.696	0.067	0.067	0.000	0.000	0.000	0.000
369	A	1816	GLY	0	0.045	0.019	29.463	0.033	0.033	0.000	0.000	0.000	0.000
370	A	1817	ASN	0	-0.087	-0.057	23.814	0.172	0.172	0.000	0.000	0.000	0.000
371	A	1818	ALA	0	0.054	0.022	25.238	0.072	0.072	0.000	0.000	0.000	0.000
372	A	1819	TYR	0	-0.012	0.006	26.761	0.027	0.027	0.000	0.000	0.000	0.000
373	A	1820	LEU	0	-0.018	-0.018	24.011	0.029	0.029	0.000	0.000	0.000	0.000
374	A	1821	ASP	-1	-0.753	-0.837	22.306	1.039	1.039	0.000	0.000	0.000	0.000
375	A	1822	GLY	0	0.023	0.029	24.134	0.026	0.026	0.000	0.000	0.000	0.000
376	A	1823	LEU	0	-0.004	-0.004	27.424	0.015	0.015	0.000	0.000	0.000	0.000
377	A	1824	ALA	0	0.010	0.002	22.732	0.016	0.016	0.000	0.000	0.000	0.000
378	A	1825	GLN	0	-0.004	-0.034	24.096	-0.008	-0.008	0.000	0.000	0.000	0.000
379	A	1826	GLN	0	-0.088	-0.032	25.929	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	1827	ARG	1	0.881	0.929	26.769	-1.170	-1.170	0.000	0.000	0.000	0.000
381	A	1828	ARG	1	0.803	0.896	19.753	-1.734	-1.734	0.000	0.000	0.000	0.000
382	A	1829	SER	0	-0.020	-0.021	26.424	-0.035	-0.035	0.000	0.000	0.000	0.000
383	A	1830	ASP	-1	-0.880	-0.903	29.487	0.666	0.666	0.000	0.000	0.000	0.000
384	A	1831	GLY	0	-0.013	-0.003	28.960	-0.013	-0.013	0.000	0.000	0.000	0.000
385	A	1832	LEU	0	-0.011	0.003	28.353	0.046	0.046	0.000	0.000	0.000	0.000
386	A	1833	PRO	0	0.012	0.017	23.965	0.058	0.058	0.000	0.000	0.000	0.000
387	A	1834	ALA	0	-0.002	-0.019	23.056	-0.093	-0.093	0.000	0.000	0.000	0.000
388	A	1835	THR	0	-0.014	0.002	16.646	0.080	0.080	0.000	0.000	0.000	0.000
389	A	1836	ALA	0	-0.017	0.001	19.974	-0.049	-0.049	0.000	0.000	0.000	0.000
390	A	1837	VAL	0	0.016	0.004	14.524	0.052	0.052	0.000	0.000	0.000	0.000
391	A	1838	ALA	0	0.002	0.002	16.834	-0.184	-0.184	0.000	0.000	0.000	0.000
392	A	1839	TRP	0	-0.002	0.000	12.398	0.216	0.216	0.000	0.000	0.000	0.000
393	A	1840	GLY	0	0.046	0.015	14.898	-0.351	-0.351	0.000	0.000	0.000	0.000
394	A	1841	THR	0	0.000	-0.008	16.322	0.155	0.155	0.000	0.000	0.000	0.000
395	A	1842	TRP	0	-0.003	-0.006	15.176	0.214	0.214	0.000	0.000	0.000	0.000
396	A	1843	ALA	0	0.004	-0.003	15.933	-0.183	-0.183	0.000	0.000	0.000	0.000
397	A	1844	GLY	0	0.014	0.004	17.082	-0.110	-0.110	0.000	0.000	0.000	0.000
398	A	1845	SER	0	0.012	0.008	18.906	0.089	0.089	0.000	0.000	0.000	0.000
399	A	1846	GLY	0	0.044	0.021	21.160	-0.109	-0.109	0.000	0.000	0.000	0.000
400	A	1847	MET	0	-0.080	-0.036	20.273	-0.057	-0.057	0.000	0.000	0.000	0.000
401	A	1848	ALA	0	0.006	-0.009	24.195	-0.056	-0.056	0.000	0.000	0.000	0.000
402	A	1849	GLU	-1	-0.934	-0.950	25.101	-0.154	-0.154	0.000	0.000	0.000	0.000
403	A	1850	GLY	0	0.079	0.039	27.202	0.022	0.022	0.000	0.000	0.000	0.000
404	A	1851	PRO	0	-0.043	-0.002	30.190	-0.046	-0.046	0.000	0.000	0.000	0.000
405	A	1852	VAL	0	0.065	0.033	25.724	-0.046	-0.046	0.000	0.000	0.000	0.000
406	A	1853	ALA	0	0.076	0.024	22.640	-0.050	-0.050	0.000	0.000	0.000	0.000
407	A	1854	ASP	-1	-0.761	-0.878	22.871	-0.317	-0.317	0.000	0.000	0.000	0.000
408	A	1855	ARG	1	0.848	0.910	24.126	0.063	0.063	0.000	0.000	0.000	0.000
409	A	1856	PHE	0	0.026	0.008	21.302	-0.082	-0.082	0.000	0.000	0.000	0.000
410	A	1857	ARG	1	0.847	0.914	18.974	0.092	0.092	0.000	0.000	0.000	0.000
411	A	1858	ARG	1	0.749	0.858	19.375	0.215	0.215	0.000	0.000	0.000	0.000
412	A	1859	HIS	0	0.034	0.010	21.934	-0.161	-0.161	0.000	0.000	0.000	0.000
413	A	1860	GLY	0	0.028	0.021	17.806	-0.014	-0.014	0.000	0.000	0.000	0.000
414	A	1861	VAL	0	-0.018	0.007	16.482	-0.138	-0.138	0.000	0.000	0.000	0.000
415	A	1862	ILE	0	-0.044	-0.025	14.009	-0.008	-0.008	0.000	0.000	0.000	0.000
416	A	1863	GLU	-1	-0.851	-0.904	14.992	0.127	0.127	0.000	0.000	0.000	0.000
417	A	1864	MET	0	-0.020	0.011	11.152	0.061	0.061	0.000	0.000	0.000	0.000
418	A	1865	PRO	0	0.043	0.021	10.308	-0.033	-0.033	0.000	0.000	0.000	0.000
419	A	1866	PRO	0	0.021	0.017	11.551	0.732	0.732	0.000	0.000	0.000	0.000
420	A	1867	GLU	-1	-0.890	-0.948	11.251	3.358	3.358	0.000	0.000	0.000	0.000
421	A	1868	THR	0	-0.067	-0.050	5.815	1.854	1.854	0.000	0.000	0.000	0.000
422	A	1869	ALA	0	0.033	0.023	7.906	1.737	1.737	0.000	0.000	0.000	0.000
423	A	1870	CYS	0	-0.023	-0.021	10.463	0.083	0.083	0.000	0.000	0.000	0.000
424	A	1871	ARG	1	0.934	0.976	6.819	-7.834	-7.834	0.000	0.000	0.000	0.000
425	A	1872	ALA	0	0.015	0.001	7.056	1.245	1.245	0.000	0.000	0.000	0.000
426	A	1873	LEU	0	-0.023	-0.002	7.946	-0.799	-0.799	0.000	0.000	0.000	0.000
427	A	1874	GLN	0	-0.056	-0.045	10.122	-0.807	-0.807	0.000	0.000	0.000	0.000
428	A	1875	ASN	0	0.039	0.002	5.356	-2.253	-2.253	0.000	0.000	0.000	0.000
429	A	1876	ALA	0	-0.005	0.002	9.434	-0.752	-0.752	0.000	0.000	0.000	0.000
430	A	1877	LEU	0	-0.062	-0.026	12.044	-0.737	-0.737	0.000	0.000	0.000	0.000
431	A	1878	ASP	-1	-0.761	-0.863	11.791	5.322	5.322	0.000	0.000	0.000	0.000
432	A	1879	ARG	1	0.835	0.917	10.778	-3.663	-3.663	0.000	0.000	0.000	0.000
433	A	1880	ALA	0	0.029	0.030	14.421	-0.456	-0.456	0.000	0.000	0.000	0.000
434	A	1881	GLU	-1	-0.770	-0.856	12.297	3.554	3.554	0.000	0.000	0.000	0.000
435	A	1882	VAL	0	0.024	0.010	16.464	0.033	0.033	0.000	0.000	0.000	0.000
436	A	1883	CYS	0	-0.019	-0.006	18.566	-0.032	-0.032	0.000	0.000	0.000	0.000
437	A	1884	PRO	0	-0.029	0.009	13.064	-0.129	-0.129	0.000	0.000	0.000	0.000
438	A	1885	ILE	0	0.001	-0.003	13.715	-0.132	-0.132	0.000	0.000	0.000	0.000
439	A	1886	VAL	0	-0.021	-0.006	9.665	0.500	0.500	0.000	0.000	0.000	0.000
440	A	1887	ILE	0	0.030	-0.014	11.238	-0.269	-0.269	0.000	0.000	0.000	0.000
441	A	1888	ASP	-1	-0.782	-0.860	11.223	-2.358	-2.358	0.000	0.000	0.000	0.000
442	A	1889	VAL	0	0.009	0.007	12.046	0.137	0.137	0.000	0.000	0.000	0.000
443	A	1890	ARG	1	0.768	0.844	11.379	2.161	2.161	0.000	0.000	0.000	0.000
444	A	1891	TRP	0	0.073	0.012	12.346	0.436	0.436	0.000	0.000	0.000	0.000
445	A	1892	ASP	-1	-0.874	-0.917	15.951	-2.351	-2.351	0.000	0.000	0.000	0.000
446	A	1893	ARG	1	0.841	0.909	16.050	1.749	1.749	0.000	0.000	0.000	0.000
447	A	1894	PHE	0	-0.006	0.011	18.094	0.166	0.166	0.000	0.000	0.000	0.000
448	A	1895	LEU	0	0.029	0.020	19.285	0.178	0.178	0.000	0.000	0.000	0.000
449	A	1896	LEU	0	-0.026	0.005	21.697	0.127	0.127	0.000	0.000	0.000	0.000
450	A	1897	ALA	0	-0.028	-0.009	23.357	0.087	0.087	0.000	0.000	0.000	0.000
451	A	1898	TYR	0	-0.060	-0.046	23.101	0.067	0.067	0.000	0.000	0.000	0.000
452	A	1899	THR	0	-0.035	-0.048	24.578	0.050	0.050	0.000	0.000	0.000	0.000
453	A	1900	ALA	0	-0.033	0.001	27.085	0.011	0.011	0.000	0.000	0.000	0.000
454	A	1901	GLN	0	-0.039	-0.021	29.509	-0.013	-0.013	0.000	0.000	0.000	0.000
455	A	1902	ARG	1	0.790	0.878	30.464	0.193	0.193	0.000	0.000	0.000	0.000
456	A	1903	PRO	0	0.006	0.021	28.883	-0.041	-0.041	0.000	0.000	0.000	0.000
457	A	1904	THR	0	0.016	-0.011	24.443	0.058	0.058	0.000	0.000	0.000	0.000
458	A	1905	ARG	1	0.958	0.973	25.259	0.307	0.307	0.000	0.000	0.000	0.000
459	A	1906	LEU	0	-0.061	-0.017	21.909	0.009	0.009	0.000	0.000	0.000	0.000
460	A	1907	PHE	0	0.012	-0.020	18.701	0.070	0.070	0.000	0.000	0.000	0.000
461	A	1908	ASP	-1	-0.804	-0.890	19.212	-0.751	-0.751	0.000	0.000	0.000	0.000
462	A	1909	GLU	-1	-0.897	-0.964	17.984	-0.637	-0.637	0.000	0.000	0.000	0.000
463	A	1910	ILE	0	-0.106	-0.028	13.652	-0.131	-0.131	0.000	0.000	0.000	0.000
464	A	1911	ASP	-1	-0.823	-0.924	11.686	-3.924	-3.924	0.000	0.000	0.000	0.000
465	A	1912	ASP	-1	-0.863	-0.923	10.494	-4.937	-4.937	0.000	0.000	0.000	0.000
466	A	1913	ALA	0	-0.048	-0.017	14.007	0.114	0.114	0.000	0.000	0.000	0.000
467	A	1914	ARG	1	0.924	0.967	17.100	1.514	1.514	0.000	0.000	0.000	0.000
468	A	1915	ARG	0	-0.106	-0.050	12.281	1.747	1.747	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1448:ASP)