FMO DATABASE

FMODB ID: ZY11N

Calculation Name: 1UX5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UX5

Chain ID: A

ChEMBL ID:

UniProt ID: P41832

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	411
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6086717.629717
FMO2-HF: Nuclear repulsion	5921803.917458
FMO2-HF: Total energy	-164913.712259
FMO2-MP2: Total energy	-165399.541549

3D Structure

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:1350:LYS)

Summations of interaction energy for fragment #1(A:1350:LYS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-31.694	-30.344	-0.015	-0.598	-0.737	0.002

Interaction energy analysis for fragmet #1(A:1350:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.939 / q_NPA : 0.953

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	1352	PRO	0	0.008	0.044	3.828	3.036	4.386	-0.015	-0.598	-0.737	0.002
4	A	1353	ARG	1	0.893	0.935	4.852	27.005	27.005	0.000	0.000	0.000	0.000
5	A	1354	PRO	0	0.004	0.023	8.208	0.469	0.469	0.000	0.000	0.000	0.000
6	A	1355	HIS	0	0.014	-0.001	11.680	-0.751	-0.751	0.000	0.000	0.000	0.000
7	A	1356	LYS	1	0.889	0.942	13.841	12.362	12.362	0.000	0.000	0.000	0.000
8	A	1357	LYS	1	0.927	0.955	12.583	16.003	16.003	0.000	0.000	0.000	0.000
9	A	1358	LEU	0	0.059	0.038	14.130	0.600	0.600	0.000	0.000	0.000	0.000
10	A	1359	LYS	1	0.909	0.963	17.199	10.942	10.942	0.000	0.000	0.000	0.000
11	A	1360	GLN	0	-0.051	-0.029	14.802	-0.977	-0.977	0.000	0.000	0.000	0.000
12	A	1361	LEU	0	0.028	0.021	17.272	0.682	0.682	0.000	0.000	0.000	0.000
13	A	1362	HIS	0	-0.035	-0.024	17.966	-0.713	-0.713	0.000	0.000	0.000	0.000
14	A	1363	TRP	0	-0.017	0.004	13.329	0.415	0.415	0.000	0.000	0.000	0.000
15	A	1364	GLU	-1	-0.897	-0.951	19.657	-12.120	-12.120	0.000	0.000	0.000	0.000
16	A	1365	LYS	1	0.907	0.945	14.047	18.224	18.224	0.000	0.000	0.000	0.000
17	A	1366	LEU	0	0.022	0.021	17.592	0.417	0.417	0.000	0.000	0.000	0.000
18	A	1367	ASP	-1	-0.928	-0.978	16.461	-16.353	-16.353	0.000	0.000	0.000	0.000
19	A	1368	CYS	0	-0.049	-0.022	15.231	-2.024	-2.024	0.000	0.000	0.000	0.000
20	A	1369	THR	0	-0.036	0.020	13.643	0.431	0.431	0.000	0.000	0.000	0.000
21	A	1370	ASP	-1	-0.834	-0.923	15.859	-17.090	-17.090	0.000	0.000	0.000	0.000
22	A	1371	ASN	0	-0.047	-0.013	19.087	-0.507	-0.507	0.000	0.000	0.000	0.000
23	A	1372	SER	0	-0.031	-0.031	19.455	0.606	0.606	0.000	0.000	0.000	0.000
24	A	1373	ILE	0	0.012	-0.001	19.018	-0.345	-0.345	0.000	0.000	0.000	0.000
25	A	1374	TRP	0	-0.022	-0.006	15.174	-0.779	-0.779	0.000	0.000	0.000	0.000
26	A	1375	GLY	0	0.074	0.016	12.599	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	1376	THR	0	-0.023	-0.013	13.627	-0.259	-0.259	0.000	0.000	0.000	0.000
28	A	1377	GLY	0	0.029	0.009	9.982	0.040	0.040	0.000	0.000	0.000	0.000
29	A	1378	LYS	1	0.931	0.951	10.078	15.208	15.208	0.000	0.000	0.000	0.000
30	A	1379	ALA	0	0.036	0.023	10.654	0.172	0.172	0.000	0.000	0.000	0.000
31	A	1380	GLU	-1	-0.884	-0.945	5.245	-40.288	-40.288	0.000	0.000	0.000	0.000
32	A	1381	LYS	1	0.983	1.000	8.060	22.056	22.056	0.000	0.000	0.000	0.000
33	A	1382	PHE	0	-0.014	0.003	10.480	0.946	0.946	0.000	0.000	0.000	0.000
34	A	1383	ALA	0	-0.020	0.000	8.088	0.967	0.967	0.000	0.000	0.000	0.000
35	A	1384	ASP	-1	-0.876	-0.955	6.545	-30.384	-30.384	0.000	0.000	0.000	0.000
36	A	1385	ASP	-1	-0.868	-0.936	9.262	-14.985	-14.985	0.000	0.000	0.000	0.000
37	A	1386	LEU	0	-0.037	-0.039	13.001	1.075	1.075	0.000	0.000	0.000	0.000
38	A	1387	TYR	0	-0.048	-0.038	10.176	0.799	0.799	0.000	0.000	0.000	0.000
39	A	1388	GLU	-1	-0.945	-0.969	11.861	-17.985	-17.985	0.000	0.000	0.000	0.000
40	A	1389	LYS	1	0.855	0.932	13.787	15.180	15.180	0.000	0.000	0.000	0.000
41	A	1390	GLY	0	0.008	0.014	15.603	0.760	0.760	0.000	0.000	0.000	0.000
42	A	1391	VAL	0	0.054	0.032	16.459	0.204	0.204	0.000	0.000	0.000	0.000
43	A	1392	LEU	0	-0.044	-0.020	10.704	0.241	0.241	0.000	0.000	0.000	0.000
44	A	1393	ALA	0	0.020	0.012	14.868	0.163	0.163	0.000	0.000	0.000	0.000
45	A	1394	ASP	-1	-0.903	-0.948	16.772	-11.775	-11.775	0.000	0.000	0.000	0.000
46	A	1395	LEU	0	0.000	-0.011	16.062	0.430	0.430	0.000	0.000	0.000	0.000
47	A	1396	GLU	-1	-0.849	-0.916	14.792	-15.144	-15.144	0.000	0.000	0.000	0.000
48	A	1397	LYS	1	0.881	0.928	17.440	11.926	11.926	0.000	0.000	0.000	0.000
49	A	1398	ALA	0	-0.007	0.002	21.079	0.359	0.359	0.000	0.000	0.000	0.000
50	A	1399	PHE	0	-0.021	-0.015	19.063	0.385	0.385	0.000	0.000	0.000	0.000
51	A	1400	ALA	0	0.033	0.028	19.375	-0.352	-0.352	0.000	0.000	0.000	0.000
52	A	1401	ALA	0	-0.046	-0.030	19.869	0.427	0.427	0.000	0.000	0.000	0.000
53	A	1402	ARG	1	0.876	0.936	21.547	10.950	10.950	0.000	0.000	0.000	0.000
54	A	1403	GLU	-1	-0.834	-0.916	23.939	-8.925	-8.925	0.000	0.000	0.000	0.000
55	A	1404	ILE	0	-0.008	0.002	24.973	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	1405	LYS	1	0.987	0.971	25.811	10.026	10.026	0.000	0.000	0.000	0.000
57	A	1406	SER	0	0.018	0.017	29.051	0.305	0.305	0.000	0.000	0.000	0.000
58	A	1407	LEU	0	0.084	0.018	28.940	0.194	0.194	0.000	0.000	0.000	0.000
59	A	1408	ALA	0	0.002	0.006	30.224	0.195	0.195	0.000	0.000	0.000	0.000
60	A	1409	SER	0	-0.047	-0.024	32.215	0.229	0.229	0.000	0.000	0.000	0.000
61	A	1410	LYS	1	1.061	1.043	35.194	7.587	7.587	0.000	0.000	0.000	0.000
62	A	1411	ARG	1	0.948	0.975	33.567	8.144	8.144	0.000	0.000	0.000	0.000
63	A	1412	LYS	1	0.902	0.947	32.934	8.221	8.221	0.000	0.000	0.000	0.000
64	A	1413	GLU	-1	-0.899	-0.948	38.117	-6.783	-6.783	0.000	0.000	0.000	0.000
65	A	1414	ASP	-1	-0.966	-0.997	40.417	-6.465	-6.465	0.000	0.000	0.000	0.000
66	A	1415	LEU	0	-0.025	0.001	38.876	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	1416	GLN	0	-0.087	-0.056	42.289	0.063	0.063	0.000	0.000	0.000	0.000
68	A	1417	LYS	1	0.855	0.963	44.058	6.522	6.522	0.000	0.000	0.000	0.000
69	A	1418	ILE	0	0.000	0.030	47.364	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	1419	THR	0	-0.013	-0.008	48.837	-0.063	-0.063	0.000	0.000	0.000	0.000
71	A	1420	PHE	0	-0.054	-0.027	51.188	0.067	0.067	0.000	0.000	0.000	0.000
72	A	1421	LEU	0	-0.048	-0.004	50.300	0.068	0.068	0.000	0.000	0.000	0.000
73	A	1422	SER	0	-0.001	-0.006	51.377	-0.046	-0.046	0.000	0.000	0.000	0.000
74	A	1423	ARG	1	0.960	0.967	47.634	5.932	5.932	0.000	0.000	0.000	0.000
75	A	1424	ASP	-1	-0.862	-0.931	47.185	-5.948	-5.948	0.000	0.000	0.000	0.000
76	A	1425	ILE	0	0.030	0.011	47.976	-0.136	-0.136	0.000	0.000	0.000	0.000
77	A	1426	SER	0	0.047	0.019	47.069	-0.115	-0.115	0.000	0.000	0.000	0.000
78	A	1427	GLN	0	-0.030	-0.004	43.001	-0.083	-0.083	0.000	0.000	0.000	0.000
79	A	1428	GLN	0	-0.027	-0.032	43.874	-0.134	-0.134	0.000	0.000	0.000	0.000
80	A	1429	PHE	0	0.049	0.022	45.758	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	1430	GLY	0	-0.026	-0.010	41.770	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	1431	ILE	0	-0.014	-0.005	40.702	-0.147	-0.147	0.000	0.000	0.000	0.000
83	A	1432	ASN	0	-0.005	-0.010	41.444	-0.154	-0.154	0.000	0.000	0.000	0.000
84	A	1433	LEU	0	0.048	0.034	43.219	0.035	0.035	0.000	0.000	0.000	0.000
85	A	1434	HIS	0	0.003	0.018	36.841	-0.189	-0.189	0.000	0.000	0.000	0.000
86	A	1435	MET	0	0.001	0.041	38.078	-0.166	-0.166	0.000	0.000	0.000	0.000
87	A	1436	TYR	0	0.009	-0.029	39.132	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	1437	SER	0	-0.069	-0.082	36.232	0.072	0.072	0.000	0.000	0.000	0.000
89	A	1438	SER	0	-0.096	-0.046	35.280	0.042	0.042	0.000	0.000	0.000	0.000
90	A	1439	LEU	0	0.033	0.057	36.998	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	1440	SER	0	0.011	0.020	40.543	0.021	0.021	0.000	0.000	0.000	0.000
92	A	1441	VAL	0	0.066	0.018	42.804	0.027	0.027	0.000	0.000	0.000	0.000
93	A	1442	ALA	0	0.019	0.021	45.904	0.092	0.092	0.000	0.000	0.000	0.000
94	A	1443	ASP	-1	-0.870	-0.940	43.830	-6.425	-6.425	0.000	0.000	0.000	0.000
95	A	1444	LEU	0	-0.026	-0.013	44.128	0.020	0.020	0.000	0.000	0.000	0.000
96	A	1445	VAL	0	0.057	0.019	45.780	0.058	0.058	0.000	0.000	0.000	0.000
97	A	1446	LYS	1	0.951	0.973	48.443	6.053	6.053	0.000	0.000	0.000	0.000
98	A	1447	LYS	1	0.809	0.927	43.647	6.607	6.607	0.000	0.000	0.000	0.000
99	A	1448	ILE	0	-0.009	0.000	48.361	0.061	0.061	0.000	0.000	0.000	0.000
100	A	1449	LEU	0	-0.017	0.000	50.696	0.098	0.098	0.000	0.000	0.000	0.000
101	A	1450	ASN	0	0.019	-0.017	50.802	0.155	0.155	0.000	0.000	0.000	0.000
102	A	1451	CYS	0	-0.044	-0.032	52.258	0.047	0.047	0.000	0.000	0.000	0.000
103	A	1452	ASP	-1	-0.848	-0.919	47.332	-6.129	-6.129	0.000	0.000	0.000	0.000
104	A	1453	ARG	1	0.975	0.981	47.794	5.876	5.876	0.000	0.000	0.000	0.000
105	A	1454	ASP	-1	-0.836	-0.932	43.741	-6.552	-6.552	0.000	0.000	0.000	0.000
106	A	1455	PHE	0	0.016	0.035	45.825	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	1456	LEU	0	0.013	0.003	47.589	0.037	0.037	0.000	0.000	0.000	0.000
108	A	1457	GLN	0	-0.056	-0.030	46.428	0.125	0.125	0.000	0.000	0.000	0.000
109	A	1458	THR	0	-0.027	-0.006	44.439	-0.172	-0.172	0.000	0.000	0.000	0.000
110	A	1459	PRO	0	0.051	0.000	46.758	0.046	0.046	0.000	0.000	0.000	0.000
111	A	1460	SER	0	0.011	0.003	44.660	0.086	0.086	0.000	0.000	0.000	0.000
112	A	1461	VAL	0	-0.006	0.001	45.632	0.045	0.045	0.000	0.000	0.000	0.000
113	A	1462	VAL	0	0.019	0.012	48.318	0.088	0.088	0.000	0.000	0.000	0.000
114	A	1463	GLU	-1	-0.931	-0.943	51.218	-5.655	-5.655	0.000	0.000	0.000	0.000
115	A	1464	PHE	0	-0.008	-0.022	48.678	0.076	0.076	0.000	0.000	0.000	0.000
116	A	1465	LEU	0	-0.022	-0.016	50.174	0.066	0.066	0.000	0.000	0.000	0.000
117	A	1466	SER	0	0.002	-0.035	52.865	0.130	0.130	0.000	0.000	0.000	0.000
118	A	1467	LYS	1	0.917	0.979	49.528	5.969	5.969	0.000	0.000	0.000	0.000
119	A	1468	SER	0	0.038	0.016	55.693	0.005	0.005	0.000	0.000	0.000	0.000
120	A	1469	GLU	-1	-0.916	-0.962	54.788	-5.422	-5.422	0.000	0.000	0.000	0.000
121	A	1470	ILE	0	-0.074	-0.016	51.530	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	1471	ILE	0	-0.040	-0.026	55.349	0.018	0.018	0.000	0.000	0.000	0.000
123	A	1472	GLU	-1	-0.967	-0.983	58.160	-4.787	-4.787	0.000	0.000	0.000	0.000
124	A	1473	VAL	0	0.025	0.036	58.953	-0.067	-0.067	0.000	0.000	0.000	0.000
125	A	1474	SER	0	-0.019	-0.011	60.679	0.098	0.098	0.000	0.000	0.000	0.000
126	A	1475	VAL	0	0.083	0.015	62.903	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	1476	ASN	0	-0.041	-0.031	62.397	0.048	0.048	0.000	0.000	0.000	0.000
128	A	1477	LEU	0	0.026	0.031	56.935	0.000	0.000	0.000	0.000	0.000	0.000
129	A	1478	ALA	0	0.090	0.053	60.131	-0.050	-0.050	0.000	0.000	0.000	0.000
130	A	1479	ARG	1	0.922	0.958	62.231	4.470	4.470	0.000	0.000	0.000	0.000
131	A	1480	ASN	0	-0.028	-0.027	58.462	0.070	0.070	0.000	0.000	0.000	0.000
132	A	1481	TYR	0	-0.036	-0.054	53.079	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	1482	ALA	0	0.007	0.017	58.814	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	1483	PRO	0	-0.082	-0.046	59.581	0.015	0.015	0.000	0.000	0.000	0.000
135	A	1484	TYR	0	0.013	-0.007	55.687	0.031	0.031	0.000	0.000	0.000	0.000
136	A	1485	SER	0	-0.016	0.013	57.922	-0.074	-0.074	0.000	0.000	0.000	0.000
137	A	1486	THR	0	-0.033	-0.002	58.992	0.003	0.003	0.000	0.000	0.000	0.000
138	A	1487	ASP	-1	-0.853	-0.932	61.021	-4.540	-4.540	0.000	0.000	0.000	0.000
139	A	1488	TRP	0	-0.026	-0.049	57.059	-0.035	-0.035	0.000	0.000	0.000	0.000
140	A	1489	GLU	-1	-0.910	-0.936	63.325	-4.405	-4.405	0.000	0.000	0.000	0.000
141	A	1490	GLY	0	-0.049	-0.011	66.822	0.052	0.052	0.000	0.000	0.000	0.000
142	A	1491	VAL	0	-0.069	-0.026	62.077	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1492	ARG	1	0.976	0.981	64.260	4.319	4.319	0.000	0.000	0.000	0.000
144	A	1493	ASN	0	-0.041	-0.051	60.277	-0.073	-0.073	0.000	0.000	0.000	0.000
145	A	1494	LEU	0	0.035	0.010	54.469	0.016	0.016	0.000	0.000	0.000	0.000
146	A	1495	GLU	-1	-1.007	-1.003	57.002	-5.181	-5.181	0.000	0.000	0.000	0.000
147	A	1496	ASP	-1	-0.954	-0.974	58.581	-4.596	-4.596	0.000	0.000	0.000	0.000
148	A	1497	ALA	0	-0.019	0.023	60.243	0.062	0.062	0.000	0.000	0.000	0.000
149	A	1498	LYS	1	0.921	0.929	60.320	4.798	4.798	0.000	0.000	0.000	0.000
150	A	1499	PRO	0	0.001	0.019	61.308	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	1500	PRO	0	-0.030	0.002	58.264	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	1501	GLU	-1	-0.871	-0.937	59.497	-4.667	-4.667	0.000	0.000	0.000	0.000
153	A	1502	LYS	1	0.840	0.919	57.556	5.098	5.098	0.000	0.000	0.000	0.000
154	A	1503	ASP	-1	-0.811	-0.919	51.850	-5.668	-5.668	0.000	0.000	0.000	0.000
155	A	1504	PRO	0	0.007	0.009	51.784	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	1505	ASN	0	0.024	0.016	47.162	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	1506	ASP	-1	-0.877	-0.947	48.079	-5.801	-5.801	0.000	0.000	0.000	0.000
158	A	1507	LEU	0	-0.077	-0.052	49.732	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	1508	GLN	0	-0.051	-0.019	45.317	-0.173	-0.173	0.000	0.000	0.000	0.000
160	A	1509	ARG	1	0.886	0.926	41.484	6.942	6.942	0.000	0.000	0.000	0.000
161	A	1510	ALA	0	-0.004	-0.003	45.572	0.060	0.060	0.000	0.000	0.000	0.000
162	A	1511	ASP	-1	-0.651	-0.853	47.118	-5.727	-5.727	0.000	0.000	0.000	0.000
163	A	1512	GLN	0	-0.062	-0.036	46.551	0.125	0.125	0.000	0.000	0.000	0.000
164	A	1513	ILE	0	-0.033	-0.015	46.572	0.051	0.051	0.000	0.000	0.000	0.000
165	A	1514	TYR	0	-0.014	-0.019	50.150	0.094	0.094	0.000	0.000	0.000	0.000
166	A	1515	LEU	0	-0.021	-0.007	52.824	0.086	0.086	0.000	0.000	0.000	0.000
167	A	1516	GLN	0	0.022	-0.005	51.737	0.141	0.141	0.000	0.000	0.000	0.000
168	A	1517	LEU	0	-0.025	-0.019	51.636	0.040	0.040	0.000	0.000	0.000	0.000
169	A	1518	MET	0	-0.024	0.002	52.522	0.070	0.070	0.000	0.000	0.000	0.000
170	A	1519	VAL	0	0.016	0.029	57.170	0.081	0.081	0.000	0.000	0.000	0.000
171	A	1520	ASN	0	-0.027	-0.023	57.896	0.045	0.045	0.000	0.000	0.000	0.000
172	A	1521	LEU	0	0.047	0.042	56.821	0.045	0.045	0.000	0.000	0.000	0.000
173	A	1522	GLU	-1	-0.900	-0.941	60.739	-4.680	-4.680	0.000	0.000	0.000	0.000
174	A	1523	SER	0	-0.012	-0.001	62.311	0.037	0.037	0.000	0.000	0.000	0.000
175	A	1524	TYR	0	-0.109	-0.102	60.142	0.062	0.062	0.000	0.000	0.000	0.000
176	A	1525	TRP	0	0.099	0.050	54.175	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	1526	GLY	0	0.080	0.029	60.268	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	1527	SER	0	-0.039	-0.034	61.427	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	1528	ARG	1	0.818	0.938	54.734	5.317	5.317	0.000	0.000	0.000	0.000
180	A	1529	MET	0	0.012	0.014	54.871	-0.087	-0.087	0.000	0.000	0.000	0.000
181	A	1530	ARG	1	0.933	0.975	58.556	4.652	4.652	0.000	0.000	0.000	0.000
182	A	1531	ALA	0	0.016	0.024	61.194	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	1532	LEU	0	0.032	-0.014	55.098	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	1533	THR	0	-0.037	-0.031	56.246	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	1534	VAL	0	0.060	0.062	57.432	-0.039	-0.039	0.000	0.000	0.000	0.000
186	A	1535	VAL	0	-0.024	-0.005	57.687	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	1536	THR	0	-0.138	-0.073	53.655	-0.060	-0.060	0.000	0.000	0.000	0.000
188	A	1537	SER	0	-0.015	-0.029	54.773	-0.133	-0.133	0.000	0.000	0.000	0.000
189	A	1538	TYR	0	0.026	0.010	57.126	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	1539	GLU	-1	-0.958	-0.964	56.567	-5.120	-5.120	0.000	0.000	0.000	0.000
191	A	1540	ARG	1	0.956	0.962	53.440	5.513	5.513	0.000	0.000	0.000	0.000
192	A	1541	GLU	-1	-0.891	-0.946	57.198	-5.053	-5.053	0.000	0.000	0.000	0.000
193	A	1542	TYR	0	0.015	0.012	59.633	0.058	0.058	0.000	0.000	0.000	0.000
194	A	1543	ASN	0	-0.026	-0.014	58.018	-0.027	-0.027	0.000	0.000	0.000	0.000
195	A	1544	GLU	-1	-0.873	-0.941	56.027	-5.341	-5.341	0.000	0.000	0.000	0.000
196	A	1545	LEU	0	-0.027	-0.012	59.827	0.039	0.039	0.000	0.000	0.000	0.000
197	A	1546	LEU	0	0.037	0.020	63.471	0.053	0.053	0.000	0.000	0.000	0.000
198	A	1547	ALA	0	-0.024	-0.015	60.510	0.034	0.034	0.000	0.000	0.000	0.000
199	A	1548	LYS	1	0.906	0.943	60.797	5.007	5.007	0.000	0.000	0.000	0.000
200	A	1549	LEU	0	0.034	0.008	64.076	0.019	0.019	0.000	0.000	0.000	0.000
201	A	1550	ARG	1	0.852	0.948	64.956	4.565	4.565	0.000	0.000	0.000	0.000
202	A	1551	LYS	1	0.883	0.948	60.649	5.046	5.046	0.000	0.000	0.000	0.000
203	A	1552	VAL	0	0.027	0.000	66.367	0.037	0.037	0.000	0.000	0.000	0.000
204	A	1553	ASP	-1	-0.768	-0.870	69.620	-4.283	-4.283	0.000	0.000	0.000	0.000
205	A	1554	LYS	1	0.899	0.959	65.106	4.727	4.727	0.000	0.000	0.000	0.000
206	A	1555	ALA	0	-0.011	0.006	69.951	0.039	0.039	0.000	0.000	0.000	0.000
207	A	1556	VAL	0	0.018	-0.005	71.505	0.053	0.053	0.000	0.000	0.000	0.000
208	A	1557	SER	0	-0.028	-0.010	73.629	0.067	0.067	0.000	0.000	0.000	0.000
209	A	1558	ALA	0	0.061	0.027	72.598	0.049	0.049	0.000	0.000	0.000	0.000
210	A	1559	LEU	0	-0.021	-0.026	74.722	0.044	0.044	0.000	0.000	0.000	0.000
211	A	1560	GLN	0	-0.003	-0.005	77.017	0.080	0.080	0.000	0.000	0.000	0.000
212	A	1561	GLU	-1	-0.984	-0.990	76.169	-4.033	-4.033	0.000	0.000	0.000	0.000
213	A	1562	SER	0	-0.001	0.010	77.413	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1563	ASP	-1	-0.845	-0.925	79.306	-3.756	-3.756	0.000	0.000	0.000	0.000
215	A	1564	ASN	0	-0.031	-0.006	78.135	0.087	0.087	0.000	0.000	0.000	0.000
216	A	1565	LEU	0	-0.001	0.020	77.427	0.020	0.020	0.000	0.000	0.000	0.000
217	A	1566	ARG	1	0.873	0.917	80.092	3.844	3.844	0.000	0.000	0.000	0.000
218	A	1567	ASN	0	0.008	-0.001	83.572	0.087	0.087	0.000	0.000	0.000	0.000
219	A	1568	VAL	0	-0.015	-0.001	79.710	0.037	0.037	0.000	0.000	0.000	0.000
220	A	1569	PHE	0	-0.005	-0.022	80.013	0.023	0.023	0.000	0.000	0.000	0.000
221	A	1570	ASN	0	0.034	0.021	84.614	0.054	0.054	0.000	0.000	0.000	0.000
222	A	1571	VAL	0	-0.023	0.013	85.300	0.045	0.045	0.000	0.000	0.000	0.000
223	A	1572	ILE	0	-0.043	-0.033	81.822	0.026	0.026	0.000	0.000	0.000	0.000
224	A	1573	LEU	0	-0.020	-0.007	86.380	0.021	0.021	0.000	0.000	0.000	0.000
225	A	1574	ALA	0	-0.032	-0.001	89.554	0.040	0.040	0.000	0.000	0.000	0.000
226	A	1575	VAL	0	0.010	-0.004	87.776	0.034	0.034	0.000	0.000	0.000	0.000
227	A	1576	GLY	0	0.025	0.004	89.594	0.023	0.023	0.000	0.000	0.000	0.000
228	A	1577	ASN	0	-0.001	-0.010	90.533	0.029	0.029	0.000	0.000	0.000	0.000
229	A	1578	PHE	0	-0.071	-0.015	93.215	0.039	0.039	0.000	0.000	0.000	0.000
230	A	1579	MET	0	-0.047	-0.017	88.447	0.008	0.008	0.000	0.000	0.000	0.000
231	A	1580	ASN	0	-0.022	-0.003	91.523	0.008	0.008	0.000	0.000	0.000	0.000
232	A	1581	ASP	-1	-0.796	-0.872	95.031	-3.246	-3.246	0.000	0.000	0.000	0.000
233	A	1582	THR	0	0.034	-0.022	98.056	-0.021	-0.021	0.000	0.000	0.000	0.000
234	A	1583	SER	0	-0.099	-0.056	98.438	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	1584	LYS	1	0.893	0.947	92.894	3.336	3.336	0.000	0.000	0.000	0.000
236	A	1585	GLN	0	-0.075	-0.018	94.697	-0.036	-0.036	0.000	0.000	0.000	0.000
237	A	1586	ALA	0	-0.018	-0.016	92.767	0.007	0.007	0.000	0.000	0.000	0.000
238	A	1587	GLN	0	-0.001	-0.010	94.565	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	1588	GLY	0	0.046	0.028	90.648	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	1589	PHE	0	-0.045	-0.019	83.873	0.022	0.022	0.000	0.000	0.000	0.000
241	A	1590	LYS	1	0.992	0.996	85.008	3.602	3.602	0.000	0.000	0.000	0.000
242	A	1591	LEU	0	0.133	0.063	78.915	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	1592	SER	0	-0.034	-0.012	80.822	-0.025	-0.025	0.000	0.000	0.000	0.000
244	A	1593	THR	0	-0.060	-0.040	81.567	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	1594	LEU	0	0.031	0.024	78.193	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	1595	GLN	0	-0.038	-0.008	76.993	-0.018	-0.018	0.000	0.000	0.000	0.000
247	A	1596	ARG	1	0.901	0.944	78.499	3.760	3.760	0.000	0.000	0.000	0.000
248	A	1597	LEU	0	0.006	0.019	80.309	0.048	0.048	0.000	0.000	0.000	0.000
249	A	1598	THR	0	0.060	0.017	76.195	0.011	0.011	0.000	0.000	0.000	0.000
250	A	1599	PHE	0	-0.082	-0.054	77.499	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	1600	ILE	0	0.030	0.030	81.498	0.029	0.029	0.000	0.000	0.000	0.000
252	A	1601	LYS	1	0.922	0.970	79.713	3.907	3.907	0.000	0.000	0.000	0.000
253	A	1602	ASP	-1	-0.768	-0.889	83.331	-3.757	-3.757	0.000	0.000	0.000	0.000
254	A	1603	THR	0	0.031	0.018	85.347	-0.026	-0.026	0.000	0.000	0.000	0.000
255	A	1604	THR	0	-0.060	0.004	83.256	-0.030	-0.030	0.000	0.000	0.000	0.000
256	A	1605	ASN	0	-0.064	-0.054	80.559	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	1606	SER	0	-0.039	-0.022	79.043	-0.051	-0.051	0.000	0.000	0.000	0.000
258	A	1607	MET	0	-0.040	-0.005	78.529	-0.035	-0.035	0.000	0.000	0.000	0.000
259	A	1608	THR	0	0.022	0.030	77.989	0.048	0.048	0.000	0.000	0.000	0.000
260	A	1609	PHE	0	0.045	-0.010	80.719	0.005	0.005	0.000	0.000	0.000	0.000
261	A	1610	LEU	0	0.044	0.000	76.298	0.016	0.016	0.000	0.000	0.000	0.000
262	A	1611	ASN	0	-0.044	-0.023	76.013	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1612	TYR	0	0.035	0.010	79.349	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	1613	VAL	0	0.000	0.022	81.433	0.014	0.014	0.000	0.000	0.000	0.000
265	A	1614	GLU	-1	-0.728	-0.850	76.209	-4.119	-4.119	0.000	0.000	0.000	0.000
266	A	1615	LYS	1	0.929	0.965	79.490	3.986	3.986	0.000	0.000	0.000	0.000
267	A	1616	ILE	0	-0.063	-0.028	81.230	0.020	0.020	0.000	0.000	0.000	0.000
268	A	1617	VAL	0	-0.016	-0.015	80.308	0.024	0.024	0.000	0.000	0.000	0.000
269	A	1618	ARG	1	0.792	0.874	76.324	4.120	4.120	0.000	0.000	0.000	0.000
270	A	1619	LEU	0	-0.056	-0.037	80.155	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	1620	ASN	0	-0.066	-0.020	83.000	0.067	0.067	0.000	0.000	0.000	0.000
272	A	1621	TYR	0	-0.068	-0.029	83.825	0.044	0.044	0.000	0.000	0.000	0.000
273	A	1622	PRO	0	0.047	0.021	79.862	-0.032	-0.032	0.000	0.000	0.000	0.000
274	A	1623	SER	0	0.060	0.031	78.982	-0.040	-0.040	0.000	0.000	0.000	0.000
275	A	1624	PHE	0	0.033	0.020	78.821	-0.028	-0.028	0.000	0.000	0.000	0.000
276	A	1625	ASN	0	-0.012	-0.020	75.153	-0.093	-0.093	0.000	0.000	0.000	0.000
277	A	1626	ASP	-1	-0.844	-0.913	74.530	-4.215	-4.215	0.000	0.000	0.000	0.000
278	A	1627	PHE	0	-0.051	-0.039	73.839	-0.069	-0.069	0.000	0.000	0.000	0.000
279	A	1628	LEU	0	-0.063	-0.028	71.276	-0.050	-0.050	0.000	0.000	0.000	0.000
280	A	1629	SER	0	-0.020	-0.015	69.471	-0.081	-0.081	0.000	0.000	0.000	0.000
281	A	1630	GLU	-1	-0.828	-0.924	69.933	-4.158	-4.158	0.000	0.000	0.000	0.000
282	A	1631	LEU	0	-0.025	-0.010	71.667	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	1632	GLU	-1	-0.918	-0.957	65.670	-4.792	-4.792	0.000	0.000	0.000	0.000
284	A	1633	PRO	0	-0.001	0.000	67.014	-0.047	-0.047	0.000	0.000	0.000	0.000
285	A	1634	VAL	0	0.007	0.000	68.069	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	1635	LEU	0	-0.048	-0.028	65.827	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	1636	ASP	-1	-0.953	-0.976	62.605	-5.004	-5.004	0.000	0.000	0.000	0.000
288	A	1637	VAL	0	-0.071	-0.026	63.963	-0.065	-0.065	0.000	0.000	0.000	0.000
289	A	1638	VAL	0	0.009	0.004	64.663	0.008	0.008	0.000	0.000	0.000	0.000
290	A	1639	LYS	1	0.844	0.929	59.294	5.107	5.107	0.000	0.000	0.000	0.000
291	A	1640	VAL	0	0.017	0.004	63.232	-0.076	-0.076	0.000	0.000	0.000	0.000
292	A	1641	SER	0	0.003	0.024	65.745	0.084	0.084	0.000	0.000	0.000	0.000
293	A	1642	ILE	0	0.054	0.020	68.466	-0.033	-0.033	0.000	0.000	0.000	0.000
294	A	1643	GLU	-1	-0.885	-0.939	70.751	-4.140	-4.140	0.000	0.000	0.000	0.000
295	A	1644	GLN	0	-0.061	-0.039	64.883	0.073	0.073	0.000	0.000	0.000	0.000
296	A	1645	LEU	0	-0.019	-0.002	65.672	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	1646	VAL	0	0.047	0.007	67.851	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	1647	ASN	0	0.001	-0.041	69.488	0.069	0.069	0.000	0.000	0.000	0.000
299	A	1648	ASP	-1	-0.790	-0.897	64.935	-4.744	-4.744	0.000	0.000	0.000	0.000
300	A	1649	CYS	0	-0.129	0.012	66.692	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	1650	LYS	1	0.994	0.992	68.617	4.136	4.136	0.000	0.000	0.000	0.000
302	A	1651	ASP	-1	-0.897	-0.948	66.456	-4.505	-4.505	0.000	0.000	0.000	0.000
303	A	1652	PHE	0	-0.040	0.001	62.231	-0.026	-0.026	0.000	0.000	0.000	0.000
304	A	1653	SER	0	0.059	0.024	66.300	-0.038	-0.038	0.000	0.000	0.000	0.000
305	A	1654	GLN	0	-0.039	-0.018	69.347	0.047	0.047	0.000	0.000	0.000	0.000
306	A	1655	SER	0	-0.083	-0.059	64.636	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	1656	ILE	0	0.013	-0.007	65.260	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	1657	VAL	0	0.012	0.009	67.136	0.023	0.023	0.000	0.000	0.000	0.000
309	A	1658	ASN	0	-0.025	-0.019	68.046	0.066	0.066	0.000	0.000	0.000	0.000
310	A	1659	VAL	0	-0.035	-0.005	63.893	0.013	0.013	0.000	0.000	0.000	0.000
311	A	1660	GLU	-1	-0.760	-0.876	67.053	-4.329	-4.329	0.000	0.000	0.000	0.000
312	A	1661	ARG	1	0.992	1.008	69.741	4.106	4.106	0.000	0.000	0.000	0.000
313	A	1662	SER	0	-0.125	-0.082	67.329	0.001	0.001	0.000	0.000	0.000	0.000
314	A	1663	VAL	0	0.025	0.003	66.160	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	1664	GLU	-1	-0.920	-0.951	68.854	-4.158	-4.158	0.000	0.000	0.000	0.000
316	A	1665	ILE	0	-0.091	-0.049	72.536	0.057	0.057	0.000	0.000	0.000	0.000
317	A	1666	GLY	0	-0.018	0.007	70.989	0.024	0.024	0.000	0.000	0.000	0.000
318	A	1667	ASN	0	-0.062	-0.018	67.042	0.045	0.045	0.000	0.000	0.000	0.000
319	A	1668	LEU	0	-0.042	-0.030	63.283	-0.068	-0.068	0.000	0.000	0.000	0.000
320	A	1669	SER	0	-0.011	-0.017	67.185	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	1670	ASP	-1	-0.878	-0.946	69.784	-4.282	-4.282	0.000	0.000	0.000	0.000
322	A	1671	SER	0	-0.003	-0.022	65.904	-0.042	-0.042	0.000	0.000	0.000	0.000
323	A	1672	SER	0	-0.102	-0.032	65.643	-0.053	-0.053	0.000	0.000	0.000	0.000
324	A	1673	LYS	1	0.986	1.002	66.416	4.408	4.408	0.000	0.000	0.000	0.000
325	A	1674	PHE	0	-0.061	-0.016	61.888	-0.047	-0.047	0.000	0.000	0.000	0.000
326	A	1675	HIS	0	0.093	0.075	55.675	0.038	0.038	0.000	0.000	0.000	0.000
327	A	1676	PRO	0	0.008	0.001	58.608	-0.017	-0.017	0.000	0.000	0.000	0.000
328	A	1677	LEU	0	-0.065	-0.055	52.771	-0.033	-0.033	0.000	0.000	0.000	0.000
329	A	1678	ASP	-1	-0.810	-0.875	55.840	-5.201	-5.201	0.000	0.000	0.000	0.000
330	A	1679	LYS	1	0.903	0.978	54.359	5.461	5.461	0.000	0.000	0.000	0.000
331	A	1680	VAL	0	0.070	0.014	58.024	-0.030	-0.030	0.000	0.000	0.000	0.000
332	A	1681	LEU	0	0.024	0.008	59.253	-0.023	-0.023	0.000	0.000	0.000	0.000
333	A	1682	ILE	0	0.003	0.005	57.320	0.021	0.021	0.000	0.000	0.000	0.000
334	A	1683	LYS	1	0.906	0.959	54.865	5.354	5.354	0.000	0.000	0.000	0.000
335	A	1684	THR	0	0.007	-0.025	58.713	0.009	0.009	0.000	0.000	0.000	0.000
336	A	1685	LEU	0	0.000	0.024	61.449	0.017	0.017	0.000	0.000	0.000	0.000
337	A	1686	PRO	0	-0.059	-0.028	61.337	0.060	0.060	0.000	0.000	0.000	0.000
338	A	1687	VAL	0	0.043	0.029	59.413	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	1688	LEU	0	0.012	0.022	62.814	0.014	0.014	0.000	0.000	0.000	0.000
340	A	1689	PRO	0	0.042	0.029	65.705	0.033	0.033	0.000	0.000	0.000	0.000
341	A	1690	GLU	-1	-0.985	-1.003	62.302	-4.826	-4.826	0.000	0.000	0.000	0.000
342	A	1691	ALA	0	0.014	0.010	63.549	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	1692	ARG	1	0.879	0.919	64.996	4.272	4.272	0.000	0.000	0.000	0.000
344	A	1693	LYS	1	0.909	0.965	67.607	4.470	4.470	0.000	0.000	0.000	0.000
345	A	1694	LYS	1	0.885	0.945	61.673	4.923	4.923	0.000	0.000	0.000	0.000
346	A	1695	GLY	0	0.026	0.009	66.831	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1696	ASP	-1	-0.859	-0.938	68.790	-4.223	-4.223	0.000	0.000	0.000	0.000
348	A	1697	LEU	0	-0.044	-0.022	67.652	0.016	0.016	0.000	0.000	0.000	0.000
349	A	1698	LEU	0	-0.002	0.003	66.774	0.016	0.016	0.000	0.000	0.000	0.000
350	A	1699	GLU	-1	-0.963	-0.979	69.504	-4.074	-4.074	0.000	0.000	0.000	0.000
351	A	1700	ASP	-1	-0.906	-0.955	72.685	-4.056	-4.056	0.000	0.000	0.000	0.000
352	A	1701	GLU	-1	-0.874	-0.941	70.173	-4.273	-4.273	0.000	0.000	0.000	0.000
353	A	1702	VAL	0	-0.017	-0.015	70.358	0.024	0.024	0.000	0.000	0.000	0.000
354	A	1703	LYS	1	0.900	0.940	72.867	4.006	4.006	0.000	0.000	0.000	0.000
355	A	1704	LEU	0	-0.002	0.008	75.672	0.065	0.065	0.000	0.000	0.000	0.000
356	A	1705	THR	0	0.054	0.011	72.248	0.021	0.021	0.000	0.000	0.000	0.000
357	A	1706	ILE	0	-0.092	-0.047	75.084	0.023	0.023	0.000	0.000	0.000	0.000
358	A	1707	MET	0	-0.030	-0.007	76.943	0.053	0.053	0.000	0.000	0.000	0.000
359	A	1708	GLU	-1	-0.900	-0.956	76.616	-4.020	-4.020	0.000	0.000	0.000	0.000
360	A	1709	PHE	0	-0.010	-0.018	74.620	0.018	0.018	0.000	0.000	0.000	0.000
361	A	1710	GLU	-1	-0.920	-0.974	77.778	-3.862	-3.862	0.000	0.000	0.000	0.000
362	A	1711	SER	0	-0.056	-0.027	80.646	0.056	0.056	0.000	0.000	0.000	0.000
363	A	1712	LEU	0	-0.021	0.003	77.177	0.034	0.034	0.000	0.000	0.000	0.000
364	A	1713	MET	0	-0.043	-0.014	78.959	0.010	0.010	0.000	0.000	0.000	0.000
365	A	1714	HIS	0	0.003	0.000	81.652	0.038	0.038	0.000	0.000	0.000	0.000
366	A	1715	THR	0	-0.018	0.009	83.474	0.052	0.052	0.000	0.000	0.000	0.000
367	A	1716	TYR	0	-0.070	-0.038	80.702	0.024	0.024	0.000	0.000	0.000	0.000
368	A	1717	GLY	0	-0.037	-0.008	84.232	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	1718	GLU	-1	-0.983	-1.004	80.825	-3.825	-3.825	0.000	0.000	0.000	0.000
370	A	1719	ASP	-1	-0.842	-0.929	83.758	-3.670	-3.670	0.000	0.000	0.000	0.000
371	A	1720	SER	0	0.014	0.013	81.338	-0.046	-0.046	0.000	0.000	0.000	0.000
372	A	1721	GLY	0	0.020	0.007	81.268	-0.039	-0.039	0.000	0.000	0.000	0.000
373	A	1722	ASP	-1	-0.903	-0.958	80.441	-3.916	-3.916	0.000	0.000	0.000	0.000
374	A	1723	LYS	1	0.939	0.965	73.403	4.131	4.131	0.000	0.000	0.000	0.000
375	A	1724	PHE	0	-0.010	-0.013	74.151	-0.067	-0.067	0.000	0.000	0.000	0.000
376	A	1725	ALA	0	-0.005	-0.004	76.380	-0.052	-0.052	0.000	0.000	0.000	0.000
377	A	1726	LYS	1	0.950	0.971	76.122	3.924	3.924	0.000	0.000	0.000	0.000
378	A	1727	ILE	0	-0.059	-0.026	71.088	-0.053	-0.053	0.000	0.000	0.000	0.000
379	A	1728	SER	0	-0.083	-0.039	72.228	-0.046	-0.046	0.000	0.000	0.000	0.000
380	A	1729	PHE	0	0.046	0.035	74.138	-0.013	-0.013	0.000	0.000	0.000	0.000
381	A	1730	PHE	0	0.086	0.019	71.102	0.004	0.004	0.000	0.000	0.000	0.000
382	A	1731	LYS	1	0.886	0.967	68.338	4.488	4.488	0.000	0.000	0.000	0.000
383	A	1732	LYS	1	0.932	0.972	71.601	3.999	3.999	0.000	0.000	0.000	0.000
384	A	1733	PHE	0	0.042	0.025	74.093	0.006	0.006	0.000	0.000	0.000	0.000
385	A	1734	ALA	0	0.024	0.015	69.044	-0.014	-0.014	0.000	0.000	0.000	0.000
386	A	1735	ASP	-1	-0.905	-0.975	70.179	-4.474	-4.474	0.000	0.000	0.000	0.000
387	A	1736	PHE	0	0.008	0.007	71.754	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	1737	ILE	0	0.049	0.029	70.149	0.003	0.003	0.000	0.000	0.000	0.000
389	A	1738	ASN	0	-0.036	-0.021	67.356	-0.054	-0.054	0.000	0.000	0.000	0.000
390	A	1739	GLU	-1	-0.936	-0.972	70.000	-4.331	-4.331	0.000	0.000	0.000	0.000
391	A	1740	TYR	0	-0.003	0.002	72.769	0.016	0.016	0.000	0.000	0.000	0.000
392	A	1741	LYS	1	0.984	0.994	66.316	4.672	4.672	0.000	0.000	0.000	0.000
393	A	1742	LYS	1	0.938	0.977	69.564	4.465	4.465	0.000	0.000	0.000	0.000
394	A	1743	ALA	0	0.004	-0.001	70.695	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	1744	GLN	0	-0.054	-0.048	72.235	-0.038	-0.038	0.000	0.000	0.000	0.000
396	A	1745	ALA	0	-0.045	-0.015	68.953	-0.002	-0.002	0.000	0.000	0.000	0.000
397	A	1746	GLN	0	0.010	-0.012	70.942	0.055	0.055	0.000	0.000	0.000	0.000
398	A	1747	ASN	0	-0.060	-0.031	72.974	0.032	0.032	0.000	0.000	0.000	0.000
399	A	1748	LEU	0	0.022	0.015	71.419	0.030	0.030	0.000	0.000	0.000	0.000
400	A	1749	ALA	0	-0.004	0.014	70.800	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	1750	ALA	0	0.036	0.012	72.432	0.021	0.021	0.000	0.000	0.000	0.000
402	A	1751	GLU	-1	-0.802	-0.911	75.754	-4.035	-4.035	0.000	0.000	0.000	0.000
403	A	1752	GLU	-1	-1.006	-1.014	70.597	-4.499	-4.499	0.000	0.000	0.000	0.000
404	A	1753	GLU	-1	-0.940	-0.968	73.040	-4.315	-4.315	0.000	0.000	0.000	0.000
405	A	1754	GLU	-1	-0.937	-0.978	75.503	-3.913	-3.913	0.000	0.000	0.000	0.000
406	A	1755	ARG	1	0.901	0.960	74.386	4.242	4.242	0.000	0.000	0.000	0.000
407	A	1756	LEU	0	-0.071	-0.014	73.609	0.016	0.016	0.000	0.000	0.000	0.000
408	A	1757	TYR	0	-0.012	-0.019	75.399	0.034	0.034	0.000	0.000	0.000	0.000
409	A	1758	ILE	0	-0.025	-0.001	79.907	0.043	0.043	0.000	0.000	0.000	0.000
410	A	1759	LYS	1	0.879	0.956	76.365	4.202	4.202	0.000	0.000	0.000	0.000
411	A	1760	HIS	0	-0.019	-0.009	75.891	0.076	0.076	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1350:LYS)