FMO DATABASE

FMODB ID: Q1JJY

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	OptAll
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	-6092426.11671
FMO2-HF: Nuclear repulsion	5927506.440272
FMO2-HF: Total energy	-164919.676438
FMO2-MP2: Total energy	-165404.635963

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.
-24.148	-22.52	-0.018	-0.817	-0.793	0.001

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 : 0.947 / q_NPA : 0.954

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	0.037	0.053	3.864	2.599	4.227	-0.018	-0.817	-0.793	0.001
4	A	1353	ARG	1	0.851	0.920	5.940	26.658	26.658	0.000	0.000	0.000	0.000
5	A	1354	PRO	0	0.039	0.047	8.680	0.374	0.374	0.000	0.000	0.000	0.000
6	A	1355	HIS	0	0.005	-0.003	12.270	-0.726	-0.726	0.000	0.000	0.000	0.000
7	A	1356	LYS	1	0.931	0.956	14.264	12.167	12.167	0.000	0.000	0.000	0.000
8	A	1357	LYS	1	0.859	0.928	12.470	15.845	15.845	0.000	0.000	0.000	0.000
9	A	1358	LEU	0	0.048	0.020	14.889	0.616	0.616	0.000	0.000	0.000	0.000
10	A	1359	LYS	1	0.825	0.900	17.697	11.001	11.001	0.000	0.000	0.000	0.000
11	A	1360	GLN	0	-0.042	-0.021	15.231	-0.832	-0.832	0.000	0.000	0.000	0.000
12	A	1361	LEU	0	0.029	0.019	17.531	0.654	0.654	0.000	0.000	0.000	0.000
13	A	1362	HIS	0	-0.015	-0.003	18.365	-0.860	-0.860	0.000	0.000	0.000	0.000
14	A	1363	TRP	0	-0.014	-0.012	13.935	0.420	0.420	0.000	0.000	0.000	0.000
15	A	1364	GLU	-1	-0.900	-0.953	19.781	-12.056	-12.056	0.000	0.000	0.000	0.000
16	A	1365	LYS	1	0.817	0.913	15.032	17.522	17.522	0.000	0.000	0.000	0.000
17	A	1366	LEU	0	0.052	0.021	18.060	0.463	0.463	0.000	0.000	0.000	0.000
18	A	1367	ASP	-1	-0.897	-0.950	16.619	-16.722	-16.722	0.000	0.000	0.000	0.000
19	A	1368	CYS	0	-0.086	-0.022	15.421	-1.837	-1.837	0.000	0.000	0.000	0.000
20	A	1369	THR	0	-0.041	-0.051	12.782	0.329	0.329	0.000	0.000	0.000	0.000
21	A	1370	ASP	-1	-0.795	-0.883	16.038	-17.169	-17.169	0.000	0.000	0.000	0.000
22	A	1371	ASN	0	-0.033	-0.026	19.140	-0.355	-0.355	0.000	0.000	0.000	0.000
23	A	1372	SER	0	-0.010	-0.001	19.380	0.611	0.611	0.000	0.000	0.000	0.000
24	A	1373	ILE	0	0.014	0.001	19.329	-0.238	-0.238	0.000	0.000	0.000	0.000
25	A	1374	TRP	0	-0.006	0.005	15.366	-0.785	-0.785	0.000	0.000	0.000	0.000
26	A	1375	GLY	0	0.070	0.039	12.724	0.201	0.201	0.000	0.000	0.000	0.000
27	A	1376	THR	0	-0.056	-0.034	13.032	-1.201	-1.201	0.000	0.000	0.000	0.000
28	A	1377	GLY	0	0.042	0.015	10.163	0.359	0.359	0.000	0.000	0.000	0.000
29	A	1378	LYS	1	0.889	0.948	10.614	15.587	15.587	0.000	0.000	0.000	0.000
30	A	1379	ALA	0	0.045	0.018	11.327	0.172	0.172	0.000	0.000	0.000	0.000
31	A	1380	GLU	-1	-0.912	-0.954	5.896	-36.468	-36.468	0.000	0.000	0.000	0.000
32	A	1381	LYS	1	0.996	0.996	8.406	23.755	23.755	0.000	0.000	0.000	0.000
33	A	1382	PHE	0	0.000	-0.003	10.586	0.998	0.998	0.000	0.000	0.000	0.000
34	A	1383	ALA	0	-0.008	0.005	8.728	1.024	1.024	0.000	0.000	0.000	0.000
35	A	1384	ASP	-1	-0.867	-0.950	6.741	-29.203	-29.203	0.000	0.000	0.000	0.000
36	A	1385	ASP	-1	-0.823	-0.887	9.560	-14.563	-14.563	0.000	0.000	0.000	0.000
37	A	1386	LEU	0	0.002	-0.014	13.325	1.121	1.121	0.000	0.000	0.000	0.000
38	A	1387	TYR	0	-0.054	-0.028	10.245	0.684	0.684	0.000	0.000	0.000	0.000
39	A	1388	GLU	-1	-0.940	-0.968	11.844	-17.642	-17.642	0.000	0.000	0.000	0.000
40	A	1389	LYS	1	0.781	0.879	13.981	15.705	15.705	0.000	0.000	0.000	0.000
41	A	1390	GLY	0	0.016	0.016	15.799	0.726	0.726	0.000	0.000	0.000	0.000
42	A	1391	VAL	0	0.042	0.017	17.124	0.149	0.149	0.000	0.000	0.000	0.000
43	A	1392	LEU	0	-0.002	-0.006	11.293	0.291	0.291	0.000	0.000	0.000	0.000
44	A	1393	ALA	0	0.011	0.009	15.336	0.072	0.072	0.000	0.000	0.000	0.000
45	A	1394	ASP	-1	-0.838	-0.905	17.095	-11.309	-11.309	0.000	0.000	0.000	0.000
46	A	1395	LEU	0	-0.003	0.004	15.794	0.442	0.442	0.000	0.000	0.000	0.000
47	A	1396	GLU	-1	-0.818	-0.914	15.112	-14.471	-14.471	0.000	0.000	0.000	0.000
48	A	1397	LYS	1	0.756	0.856	17.812	12.130	12.130	0.000	0.000	0.000	0.000
49	A	1398	ALA	0	0.023	0.026	21.581	0.343	0.343	0.000	0.000	0.000	0.000
50	A	1399	PHE	0	0.019	-0.005	19.122	0.359	0.359	0.000	0.000	0.000	0.000
51	A	1400	ALA	0	0.029	0.033	19.678	-0.309	-0.309	0.000	0.000	0.000	0.000
52	A	1401	ALA	0	-0.014	-0.003	19.927	0.448	0.448	0.000	0.000	0.000	0.000
53	A	1402	ARG	1	0.871	0.930	21.710	10.953	10.953	0.000	0.000	0.000	0.000
54	A	1403	GLU	-1	-0.748	-0.853	24.537	-8.644	-8.644	0.000	0.000	0.000	0.000
55	A	1404	ILE	0	0.026	0.009	25.117	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	1405	LYS	1	0.994	0.981	26.390	9.856	9.856	0.000	0.000	0.000	0.000
57	A	1406	SER	0	0.024	0.036	29.622	0.225	0.225	0.000	0.000	0.000	0.000
58	A	1407	LEU	0	0.074	0.030	29.386	0.212	0.212	0.000	0.000	0.000	0.000
59	A	1408	ALA	0	-0.022	-0.013	30.728	0.198	0.198	0.000	0.000	0.000	0.000
60	A	1409	SER	0	-0.042	-0.024	32.761	0.210	0.210	0.000	0.000	0.000	0.000
61	A	1410	LYS	1	1.038	1.019	35.577	7.626	7.626	0.000	0.000	0.000	0.000
62	A	1411	ARG	1	0.898	0.933	33.415	8.099	8.099	0.000	0.000	0.000	0.000
63	A	1412	LYS	1	0.813	0.892	32.448	8.345	8.345	0.000	0.000	0.000	0.000
64	A	1413	GLU	-1	-0.865	-0.918	38.669	-6.622	-6.622	0.000	0.000	0.000	0.000
65	A	1414	ASP	-1	-0.820	-0.917	40.869	-6.407	-6.407	0.000	0.000	0.000	0.000
66	A	1415	LEU	0	-0.055	-0.020	39.760	0.071	0.071	0.000	0.000	0.000	0.000
67	A	1416	GLN	0	-0.056	-0.035	42.081	0.084	0.084	0.000	0.000	0.000	0.000
68	A	1417	LYS	1	0.811	0.931	44.100	6.546	6.546	0.000	0.000	0.000	0.000
69	A	1418	ILE	0	-0.006	0.012	47.717	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	1419	THR	0	-0.022	-0.045	49.278	-0.091	-0.091	0.000	0.000	0.000	0.000
71	A	1420	PHE	0	-0.075	-0.043	51.551	0.075	0.075	0.000	0.000	0.000	0.000
72	A	1421	LEU	0	-0.011	0.018	50.038	0.060	0.060	0.000	0.000	0.000	0.000
73	A	1422	SER	0	-0.003	0.005	52.197	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	1423	ARG	1	0.932	0.961	47.904	5.857	5.857	0.000	0.000	0.000	0.000
75	A	1424	ASP	-1	-0.795	-0.908	47.645	-5.832	-5.832	0.000	0.000	0.000	0.000
76	A	1425	ILE	0	0.033	0.011	48.429	-0.120	-0.120	0.000	0.000	0.000	0.000
77	A	1426	SER	0	0.025	0.009	47.315	-0.096	-0.096	0.000	0.000	0.000	0.000
78	A	1427	GLN	0	-0.050	-0.024	42.940	-0.088	-0.088	0.000	0.000	0.000	0.000
79	A	1428	GLN	0	-0.011	-0.017	44.177	-0.176	-0.176	0.000	0.000	0.000	0.000
80	A	1429	PHE	0	0.037	0.018	45.924	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	1430	GLY	0	-0.042	-0.006	42.329	-0.061	-0.061	0.000	0.000	0.000	0.000
82	A	1431	ILE	0	-0.014	-0.014	41.168	-0.141	-0.141	0.000	0.000	0.000	0.000
83	A	1432	ASN	0	0.007	-0.003	42.192	-0.168	-0.168	0.000	0.000	0.000	0.000
84	A	1433	LEU	0	0.036	0.021	43.705	0.049	0.049	0.000	0.000	0.000	0.000
85	A	1434	HIS	0	-0.024	-0.010	37.669	-0.199	-0.199	0.000	0.000	0.000	0.000
86	A	1435	MET	0	-0.004	0.026	38.368	-0.171	-0.171	0.000	0.000	0.000	0.000
87	A	1436	TYR	0	-0.014	-0.031	39.242	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	1437	SER	0	-0.036	-0.036	36.931	0.122	0.122	0.000	0.000	0.000	0.000
89	A	1438	SER	0	-0.070	-0.034	35.702	0.039	0.039	0.000	0.000	0.000	0.000
90	A	1439	LEU	0	-0.003	0.020	37.533	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	1440	SER	0	-0.025	-0.036	41.089	0.035	0.035	0.000	0.000	0.000	0.000
92	A	1441	VAL	0	0.073	0.025	43.294	0.003	0.003	0.000	0.000	0.000	0.000
93	A	1442	ALA	0	0.063	0.037	46.462	0.081	0.081	0.000	0.000	0.000	0.000
94	A	1443	ASP	-1	-0.860	-0.897	44.310	-6.392	-6.392	0.000	0.000	0.000	0.000
95	A	1444	LEU	0	-0.023	-0.012	44.250	0.014	0.014	0.000	0.000	0.000	0.000
96	A	1445	VAL	0	0.050	0.024	46.510	0.052	0.052	0.000	0.000	0.000	0.000
97	A	1446	LYS	1	0.929	0.958	46.387	6.257	6.257	0.000	0.000	0.000	0.000
98	A	1447	LYS	1	0.704	0.839	43.947	6.552	6.552	0.000	0.000	0.000	0.000
99	A	1448	ILE	0	0.008	0.005	48.456	0.054	0.054	0.000	0.000	0.000	0.000
100	A	1449	LEU	0	0.008	0.003	51.152	0.102	0.102	0.000	0.000	0.000	0.000
101	A	1450	ASN	0	-0.006	-0.011	50.164	0.202	0.202	0.000	0.000	0.000	0.000
102	A	1451	CYS	0	-0.074	-0.014	52.768	0.076	0.076	0.000	0.000	0.000	0.000
103	A	1452	ASP	-1	-0.761	-0.871	47.202	-6.133	-6.133	0.000	0.000	0.000	0.000
104	A	1453	ARG	1	0.928	0.948	48.218	5.879	5.879	0.000	0.000	0.000	0.000
105	A	1454	ASP	-1	-0.781	-0.870	43.962	-6.533	-6.533	0.000	0.000	0.000	0.000
106	A	1455	PHE	0	0.034	0.031	46.061	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	1456	LEU	0	0.004	0.002	47.834	0.042	0.042	0.000	0.000	0.000	0.000
108	A	1457	GLN	0	-0.035	-0.006	46.738	0.138	0.138	0.000	0.000	0.000	0.000
109	A	1458	THR	0	-0.011	-0.009	44.398	-0.161	-0.161	0.000	0.000	0.000	0.000
110	A	1459	PRO	0	0.050	0.010	47.067	0.022	0.022	0.000	0.000	0.000	0.000
111	A	1460	SER	0	0.031	0.022	45.248	0.091	0.091	0.000	0.000	0.000	0.000
112	A	1461	VAL	0	0.001	-0.006	45.673	0.028	0.028	0.000	0.000	0.000	0.000
113	A	1462	VAL	0	-0.007	0.004	48.564	0.082	0.082	0.000	0.000	0.000	0.000
114	A	1463	GLU	-1	-0.905	-0.944	51.311	-5.711	-5.711	0.000	0.000	0.000	0.000
115	A	1464	PHE	0	0.012	0.000	49.295	0.062	0.062	0.000	0.000	0.000	0.000
116	A	1465	LEU	0	-0.010	-0.016	50.693	0.062	0.062	0.000	0.000	0.000	0.000
117	A	1466	SER	0	0.002	-0.034	53.411	0.130	0.130	0.000	0.000	0.000	0.000
118	A	1467	LYS	1	0.785	0.907	50.984	5.855	5.855	0.000	0.000	0.000	0.000
119	A	1468	SER	0	0.025	0.011	56.354	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	1469	GLU	-1	-0.809	-0.893	53.410	-5.534	-5.534	0.000	0.000	0.000	0.000
121	A	1470	ILE	0	-0.068	-0.019	52.026	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	1471	ILE	0	-0.026	-0.017	55.650	0.019	0.019	0.000	0.000	0.000	0.000
123	A	1472	GLU	-1	-0.935	-0.974	58.772	-4.765	-4.765	0.000	0.000	0.000	0.000
124	A	1473	VAL	0	-0.001	0.011	59.434	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	1474	SER	0	-0.007	0.007	61.098	0.103	0.103	0.000	0.000	0.000	0.000
126	A	1475	VAL	0	0.066	0.009	63.109	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	1476	ASN	0	-0.018	-0.017	63.168	0.062	0.062	0.000	0.000	0.000	0.000
128	A	1477	LEU	0	0.017	0.030	57.339	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	1478	ALA	0	0.066	0.033	60.534	-0.037	-0.037	0.000	0.000	0.000	0.000
130	A	1479	ARG	1	0.880	0.929	62.844	4.429	4.429	0.000	0.000	0.000	0.000
131	A	1480	ASN	0	-0.026	-0.018	58.713	0.056	0.056	0.000	0.000	0.000	0.000
132	A	1481	TYR	0	-0.009	-0.046	53.725	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	1482	ALA	0	0.028	0.025	59.292	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	1483	PRO	0	-0.062	-0.034	60.223	0.017	0.017	0.000	0.000	0.000	0.000
135	A	1484	TYR	0	-0.028	-0.002	55.869	-0.043	-0.043	0.000	0.000	0.000	0.000
136	A	1485	SER	0	-0.014	-0.009	58.198	-0.091	-0.091	0.000	0.000	0.000	0.000
137	A	1486	THR	0	-0.049	-0.011	59.287	0.048	0.048	0.000	0.000	0.000	0.000
138	A	1487	ASP	-1	-0.905	-0.953	61.190	-4.525	-4.525	0.000	0.000	0.000	0.000
139	A	1488	TRP	0	-0.052	-0.061	57.238	-0.032	-0.032	0.000	0.000	0.000	0.000
140	A	1489	GLU	-1	-0.778	-0.851	63.724	-4.439	-4.439	0.000	0.000	0.000	0.000
141	A	1490	GLY	0	0.013	0.011	67.127	0.059	0.059	0.000	0.000	0.000	0.000
142	A	1491	VAL	0	-0.078	-0.036	62.793	0.021	0.021	0.000	0.000	0.000	0.000
143	A	1492	ARG	1	0.946	0.962	64.861	4.313	4.313	0.000	0.000	0.000	0.000
144	A	1493	ASN	0	-0.024	-0.019	60.282	-0.058	-0.058	0.000	0.000	0.000	0.000
145	A	1494	LEU	0	0.021	0.016	54.715	0.020	0.020	0.000	0.000	0.000	0.000
146	A	1495	GLU	-1	-0.897	-0.962	57.378	-5.162	-5.162	0.000	0.000	0.000	0.000
147	A	1496	ASP	-1	-0.905	-0.950	58.874	-4.565	-4.565	0.000	0.000	0.000	0.000
148	A	1497	ALA	0	0.019	0.023	60.282	0.074	0.074	0.000	0.000	0.000	0.000
149	A	1498	LYS	1	0.775	0.863	60.776	4.751	4.751	0.000	0.000	0.000	0.000
150	A	1499	PRO	0	0.013	0.034	61.462	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	1500	PRO	0	-0.020	-0.007	58.327	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	1501	GLU	-1	-0.878	-0.949	59.449	-4.714	-4.714	0.000	0.000	0.000	0.000
153	A	1502	LYS	1	0.793	0.881	55.693	5.274	5.274	0.000	0.000	0.000	0.000
154	A	1503	ASP	-1	-0.851	-0.940	52.408	-5.627	-5.627	0.000	0.000	0.000	0.000
155	A	1504	PRO	0	0.006	0.013	52.478	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	1505	ASN	0	-0.026	-0.023	48.537	-0.067	-0.067	0.000	0.000	0.000	0.000
157	A	1506	ASP	-1	-0.840	-0.916	48.604	-5.673	-5.673	0.000	0.000	0.000	0.000
158	A	1507	LEU	0	-0.035	-0.009	50.371	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	1508	GLN	0	-0.053	-0.011	45.612	-0.199	-0.199	0.000	0.000	0.000	0.000
160	A	1509	ARG	1	0.859	0.898	41.827	6.902	6.902	0.000	0.000	0.000	0.000
161	A	1510	ALA	0	-0.007	-0.003	45.875	0.055	0.055	0.000	0.000	0.000	0.000
162	A	1511	ASP	-1	-0.673	-0.814	47.572	-5.656	-5.656	0.000	0.000	0.000	0.000
163	A	1512	GLN	0	-0.021	-0.013	47.347	0.098	0.098	0.000	0.000	0.000	0.000
164	A	1513	ILE	0	-0.030	-0.012	46.705	0.054	0.054	0.000	0.000	0.000	0.000
165	A	1514	TYR	0	0.011	0.000	50.612	0.091	0.091	0.000	0.000	0.000	0.000
166	A	1515	LEU	0	-0.006	-0.001	53.418	0.087	0.087	0.000	0.000	0.000	0.000
167	A	1516	GLN	0	0.030	-0.005	52.526	0.081	0.081	0.000	0.000	0.000	0.000
168	A	1517	LEU	0	-0.027	-0.012	51.733	0.026	0.026	0.000	0.000	0.000	0.000
169	A	1518	MET	0	-0.020	-0.006	52.890	0.073	0.073	0.000	0.000	0.000	0.000
170	A	1519	VAL	0	-0.006	0.010	57.604	0.084	0.084	0.000	0.000	0.000	0.000
171	A	1520	ASN	0	0.000	0.001	58.087	0.042	0.042	0.000	0.000	0.000	0.000
172	A	1521	LEU	0	0.023	0.028	57.724	0.043	0.043	0.000	0.000	0.000	0.000
173	A	1522	GLU	-1	-0.902	-0.943	61.292	-4.671	-4.671	0.000	0.000	0.000	0.000
174	A	1523	SER	0	-0.091	-0.072	62.774	0.019	0.019	0.000	0.000	0.000	0.000
175	A	1524	TYR	0	-0.010	-0.025	60.356	0.066	0.066	0.000	0.000	0.000	0.000
176	A	1525	TRP	0	0.081	0.037	54.615	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	1526	GLY	0	0.049	0.019	60.662	-0.048	-0.048	0.000	0.000	0.000	0.000
178	A	1527	SER	0	-0.063	-0.048	62.457	0.013	0.013	0.000	0.000	0.000	0.000
179	A	1528	ARG	1	0.759	0.882	54.788	5.281	5.281	0.000	0.000	0.000	0.000
180	A	1529	MET	0	0.023	0.014	55.585	-0.091	-0.091	0.000	0.000	0.000	0.000
181	A	1530	ARG	1	0.925	0.981	59.062	4.602	4.602	0.000	0.000	0.000	0.000
182	A	1531	ALA	0	0.022	0.012	61.650	0.007	0.007	0.000	0.000	0.000	0.000
183	A	1532	LEU	0	-0.010	-0.014	55.022	-0.033	-0.033	0.000	0.000	0.000	0.000
184	A	1533	THR	0	0.016	-0.013	56.174	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	1534	VAL	0	0.044	0.047	57.845	-0.040	-0.040	0.000	0.000	0.000	0.000
186	A	1535	VAL	0	0.011	0.001	57.942	-0.038	-0.038	0.000	0.000	0.000	0.000
187	A	1536	THR	0	-0.059	-0.034	53.755	-0.041	-0.041	0.000	0.000	0.000	0.000
188	A	1537	SER	0	-0.100	-0.053	55.031	-0.140	-0.140	0.000	0.000	0.000	0.000
189	A	1538	TYR	0	0.014	-0.006	57.238	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	1539	GLU	-1	-0.797	-0.868	57.515	-4.965	-4.965	0.000	0.000	0.000	0.000
191	A	1540	ARG	1	0.752	0.829	53.813	5.409	5.409	0.000	0.000	0.000	0.000
192	A	1541	GLU	-1	-0.761	-0.875	57.542	-5.173	-5.173	0.000	0.000	0.000	0.000
193	A	1542	TYR	0	-0.007	0.003	60.186	0.034	0.034	0.000	0.000	0.000	0.000
194	A	1543	ASN	0	-0.043	-0.028	57.880	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	1544	GLU	-1	-0.817	-0.884	56.230	-5.343	-5.343	0.000	0.000	0.000	0.000
196	A	1545	LEU	0	-0.029	-0.010	60.335	0.042	0.042	0.000	0.000	0.000	0.000
197	A	1546	LEU	0	0.046	0.023	63.967	0.057	0.057	0.000	0.000	0.000	0.000
198	A	1547	ALA	0	-0.031	-0.014	60.938	0.035	0.035	0.000	0.000	0.000	0.000
199	A	1548	LYS	1	0.846	0.910	61.673	4.903	4.903	0.000	0.000	0.000	0.000
200	A	1549	LEU	0	0.008	0.010	64.465	0.023	0.023	0.000	0.000	0.000	0.000
201	A	1550	ARG	1	0.817	0.880	65.498	4.488	4.488	0.000	0.000	0.000	0.000
202	A	1551	LYS	1	0.777	0.875	60.944	5.018	5.018	0.000	0.000	0.000	0.000
203	A	1552	VAL	0	0.009	0.003	66.869	0.045	0.045	0.000	0.000	0.000	0.000
204	A	1553	ASP	-1	-0.719	-0.838	70.232	-4.332	-4.332	0.000	0.000	0.000	0.000
205	A	1554	LYS	1	0.913	0.972	65.620	4.698	4.698	0.000	0.000	0.000	0.000
206	A	1555	ALA	0	-0.003	0.004	70.326	0.037	0.037	0.000	0.000	0.000	0.000
207	A	1556	VAL	0	0.010	-0.009	72.037	0.051	0.051	0.000	0.000	0.000	0.000
208	A	1557	SER	0	-0.011	-0.014	74.082	0.062	0.062	0.000	0.000	0.000	0.000
209	A	1558	ALA	0	0.047	0.021	73.104	0.048	0.048	0.000	0.000	0.000	0.000
210	A	1559	LEU	0	-0.017	-0.020	75.064	0.037	0.037	0.000	0.000	0.000	0.000
211	A	1560	GLN	0	0.006	0.013	77.519	0.085	0.085	0.000	0.000	0.000	0.000
212	A	1561	GLU	-1	-0.945	-0.967	76.540	-4.024	-4.024	0.000	0.000	0.000	0.000
213	A	1562	SER	0	0.000	-0.012	77.346	0.018	0.018	0.000	0.000	0.000	0.000
214	A	1563	ASP	-1	-0.812	-0.904	79.372	-3.718	-3.718	0.000	0.000	0.000	0.000
215	A	1564	ASN	0	-0.066	-0.036	78.781	0.086	0.086	0.000	0.000	0.000	0.000
216	A	1565	LEU	0	-0.002	0.004	77.627	0.009	0.009	0.000	0.000	0.000	0.000
217	A	1566	ARG	1	0.764	0.855	80.331	3.827	3.827	0.000	0.000	0.000	0.000
218	A	1567	ASN	0	0.026	0.011	83.932	0.082	0.082	0.000	0.000	0.000	0.000
219	A	1568	VAL	0	-0.014	0.001	79.837	0.034	0.034	0.000	0.000	0.000	0.000
220	A	1569	PHE	0	-0.026	-0.028	80.155	0.015	0.015	0.000	0.000	0.000	0.000
221	A	1570	ASN	0	0.016	0.009	84.811	0.050	0.050	0.000	0.000	0.000	0.000
222	A	1571	VAL	0	-0.011	0.002	85.504	0.044	0.044	0.000	0.000	0.000	0.000
223	A	1572	ILE	0	-0.028	-0.015	81.948	0.023	0.023	0.000	0.000	0.000	0.000
224	A	1573	LEU	0	-0.024	-0.003	86.588	0.022	0.022	0.000	0.000	0.000	0.000
225	A	1574	ALA	0	-0.013	0.002	89.839	0.042	0.042	0.000	0.000	0.000	0.000
226	A	1575	VAL	0	-0.002	-0.010	87.870	0.034	0.034	0.000	0.000	0.000	0.000
227	A	1576	GLY	0	0.011	0.001	89.890	0.017	0.017	0.000	0.000	0.000	0.000
228	A	1577	ASN	0	0.005	-0.013	90.832	0.028	0.028	0.000	0.000	0.000	0.000
229	A	1578	PHE	0	-0.037	0.005	93.414	0.044	0.044	0.000	0.000	0.000	0.000
230	A	1579	MET	0	-0.040	-0.013	88.948	0.006	0.006	0.000	0.000	0.000	0.000
231	A	1580	ASN	0	-0.030	-0.005	92.149	0.001	0.001	0.000	0.000	0.000	0.000
232	A	1581	ASP	-1	-0.720	-0.809	95.422	-3.226	-3.226	0.000	0.000	0.000	0.000
233	A	1582	THR	0	0.032	-0.012	98.547	-0.022	-0.022	0.000	0.000	0.000	0.000
234	A	1583	SER	0	-0.109	-0.068	99.063	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	1584	LYS	1	0.798	0.868	93.889	3.291	3.291	0.000	0.000	0.000	0.000
236	A	1585	GLN	0	-0.074	-0.026	95.025	-0.036	-0.036	0.000	0.000	0.000	0.000
237	A	1586	ALA	0	-0.008	-0.007	93.257	0.013	0.013	0.000	0.000	0.000	0.000
238	A	1587	GLN	0	0.001	-0.006	94.942	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	1588	GLY	0	0.049	0.027	90.792	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	1589	PHE	0	-0.051	-0.024	84.065	0.021	0.021	0.000	0.000	0.000	0.000
241	A	1590	LYS	1	0.914	0.953	84.829	3.669	3.669	0.000	0.000	0.000	0.000
242	A	1591	LEU	0	0.095	0.051	79.119	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	1592	SER	0	0.000	0.004	80.946	-0.032	-0.032	0.000	0.000	0.000	0.000
244	A	1593	THR	0	-0.042	-0.033	82.152	0.001	0.001	0.000	0.000	0.000	0.000
245	A	1594	LEU	0	0.025	0.021	78.919	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	1595	GLN	0	-0.002	0.007	77.575	0.026	0.026	0.000	0.000	0.000	0.000
247	A	1596	ARG	1	0.865	0.919	78.707	3.772	3.772	0.000	0.000	0.000	0.000
248	A	1597	LEU	0	0.011	0.023	80.471	0.035	0.035	0.000	0.000	0.000	0.000
249	A	1598	THR	0	-0.004	-0.014	76.051	0.018	0.018	0.000	0.000	0.000	0.000
250	A	1599	PHE	0	-0.036	-0.030	78.128	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	1600	ILE	0	0.034	0.034	81.820	0.017	0.017	0.000	0.000	0.000	0.000
252	A	1601	LYS	1	0.866	0.931	80.183	3.872	3.872	0.000	0.000	0.000	0.000
253	A	1602	ASP	-1	-0.716	-0.819	83.640	-3.754	-3.754	0.000	0.000	0.000	0.000
254	A	1603	THR	0	0.016	0.005	85.988	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	1604	THR	0	-0.090	-0.062	83.680	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	1605	ASN	0	-0.098	-0.055	80.933	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	1606	SER	0	-0.043	-0.024	79.204	-0.063	-0.063	0.000	0.000	0.000	0.000
258	A	1607	MET	0	-0.016	0.009	77.978	-0.050	-0.050	0.000	0.000	0.000	0.000
259	A	1608	THR	0	-0.005	-0.013	78.213	0.072	0.072	0.000	0.000	0.000	0.000
260	A	1609	PHE	0	0.017	-0.009	80.925	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	1610	LEU	0	0.028	0.002	76.788	0.018	0.018	0.000	0.000	0.000	0.000
262	A	1611	ASN	0	-0.009	0.008	76.092	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	1612	TYR	0	0.042	0.031	79.595	0.006	0.006	0.000	0.000	0.000	0.000
264	A	1613	VAL	0	-0.015	0.002	81.666	0.017	0.017	0.000	0.000	0.000	0.000
265	A	1614	GLU	-1	-0.732	-0.825	76.443	-4.121	-4.121	0.000	0.000	0.000	0.000
266	A	1615	LYS	1	0.892	0.942	79.402	3.976	3.976	0.000	0.000	0.000	0.000
267	A	1616	ILE	0	-0.037	-0.011	81.487	0.023	0.023	0.000	0.000	0.000	0.000
268	A	1617	VAL	0	0.011	0.001	80.466	0.021	0.021	0.000	0.000	0.000	0.000
269	A	1618	ARG	1	0.722	0.799	76.360	4.122	4.122	0.000	0.000	0.000	0.000
270	A	1619	LEU	0	-0.027	-0.007	80.426	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	1620	ASN	0	-0.091	-0.041	83.369	0.080	0.080	0.000	0.000	0.000	0.000
272	A	1621	TYR	0	-0.035	-0.018	84.226	0.039	0.039	0.000	0.000	0.000	0.000
273	A	1622	PRO	0	0.032	0.019	79.873	-0.031	-0.031	0.000	0.000	0.000	0.000
274	A	1623	SER	0	0.038	0.018	79.156	-0.044	-0.044	0.000	0.000	0.000	0.000
275	A	1624	PHE	0	0.011	0.002	79.473	-0.019	-0.019	0.000	0.000	0.000	0.000
276	A	1625	ASN	0	0.013	-0.004	75.945	-0.067	-0.067	0.000	0.000	0.000	0.000
277	A	1626	ASP	-1	-0.854	-0.919	74.901	-4.233	-4.233	0.000	0.000	0.000	0.000
278	A	1627	PHE	0	-0.023	-0.011	74.456	-0.060	-0.060	0.000	0.000	0.000	0.000
279	A	1628	LEU	0	-0.060	-0.029	71.699	-0.053	-0.053	0.000	0.000	0.000	0.000
280	A	1629	SER	0	-0.007	-0.010	69.990	-0.097	-0.097	0.000	0.000	0.000	0.000
281	A	1630	GLU	-1	-0.795	-0.861	70.431	-4.129	-4.129	0.000	0.000	0.000	0.000
282	A	1631	LEU	0	0.010	0.004	72.188	-0.019	-0.019	0.000	0.000	0.000	0.000
283	A	1632	GLU	-1	-0.895	-0.943	65.978	-4.779	-4.779	0.000	0.000	0.000	0.000
284	A	1633	PRO	0	-0.010	-0.016	67.111	-0.065	-0.065	0.000	0.000	0.000	0.000
285	A	1634	VAL	0	0.015	0.000	68.194	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	1635	LEU	0	-0.035	-0.010	66.201	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	1636	ASP	-1	-0.856	-0.904	62.492	-5.015	-5.015	0.000	0.000	0.000	0.000
288	A	1637	VAL	0	0.003	0.009	64.313	-0.055	-0.055	0.000	0.000	0.000	0.000
289	A	1638	VAL	0	-0.030	-0.003	65.160	0.019	0.019	0.000	0.000	0.000	0.000
290	A	1639	LYS	1	0.883	0.936	59.748	5.083	5.083	0.000	0.000	0.000	0.000
291	A	1640	VAL	0	-0.016	-0.006	63.898	-0.061	-0.061	0.000	0.000	0.000	0.000
292	A	1641	SER	0	0.020	0.014	66.235	0.092	0.092	0.000	0.000	0.000	0.000
293	A	1642	ILE	0	0.063	0.032	68.850	-0.035	-0.035	0.000	0.000	0.000	0.000
294	A	1643	GLU	-1	-0.807	-0.892	71.115	-4.123	-4.123	0.000	0.000	0.000	0.000
295	A	1644	GLN	0	-0.072	-0.049	66.201	0.054	0.054	0.000	0.000	0.000	0.000
296	A	1645	LEU	0	0.003	0.014	66.288	-0.019	-0.019	0.000	0.000	0.000	0.000
297	A	1646	VAL	0	0.046	0.010	68.428	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	1647	ASN	0	-0.011	0.004	70.012	0.092	0.092	0.000	0.000	0.000	0.000
299	A	1648	ASP	-1	-0.771	-0.878	65.312	-4.723	-4.723	0.000	0.000	0.000	0.000
300	A	1649	CYS	0	-0.059	-0.020	67.185	-0.012	-0.012	0.000	0.000	0.000	0.000
301	A	1650	LYS	1	0.912	0.961	69.203	4.171	4.171	0.000	0.000	0.000	0.000
302	A	1651	ASP	-1	-0.902	-0.952	66.856	-4.459	-4.459	0.000	0.000	0.000	0.000
303	A	1652	PHE	0	-0.057	-0.010	62.754	-0.032	-0.032	0.000	0.000	0.000	0.000
304	A	1653	SER	0	0.024	-0.012	66.916	-0.041	-0.041	0.000	0.000	0.000	0.000
305	A	1654	GLN	0	-0.043	-0.027	70.107	0.047	0.047	0.000	0.000	0.000	0.000
306	A	1655	SER	0	-0.074	-0.045	65.012	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	1656	ILE	0	-0.005	0.002	65.879	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	1657	VAL	0	0.039	0.027	67.682	0.010	0.010	0.000	0.000	0.000	0.000
309	A	1658	ASN	0	-0.055	-0.030	68.372	0.084	0.084	0.000	0.000	0.000	0.000
310	A	1659	VAL	0	-0.041	0.003	64.238	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	1660	GLU	-1	-0.730	-0.836	67.400	-4.302	-4.302	0.000	0.000	0.000	0.000
312	A	1661	ARG	1	1.016	1.006	70.100	4.076	4.076	0.000	0.000	0.000	0.000
313	A	1662	SER	0	-0.110	-0.072	67.751	0.006	0.006	0.000	0.000	0.000	0.000
314	A	1663	VAL	0	0.016	-0.007	66.576	-0.015	-0.015	0.000	0.000	0.000	0.000
315	A	1664	GLU	-1	-0.945	-0.961	69.371	-4.100	-4.100	0.000	0.000	0.000	0.000
316	A	1665	ILE	0	-0.053	-0.034	73.110	0.047	0.047	0.000	0.000	0.000	0.000
317	A	1666	GLY	0	-0.001	0.005	71.688	0.029	0.029	0.000	0.000	0.000	0.000
318	A	1667	ASN	0	-0.015	-0.009	67.517	0.028	0.028	0.000	0.000	0.000	0.000
319	A	1668	LEU	0	-0.021	-0.012	63.539	-0.073	-0.073	0.000	0.000	0.000	0.000
320	A	1669	SER	0	-0.027	-0.009	67.415	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	1670	ASP	-1	-0.825	-0.887	70.496	-4.295	-4.295	0.000	0.000	0.000	0.000
322	A	1671	SER	0	-0.003	-0.018	66.033	-0.033	-0.033	0.000	0.000	0.000	0.000
323	A	1672	SER	0	-0.152	-0.089	66.072	-0.053	-0.053	0.000	0.000	0.000	0.000
324	A	1673	LYS	1	0.847	0.931	67.060	4.388	4.388	0.000	0.000	0.000	0.000
325	A	1674	PHE	0	-0.053	-0.021	62.030	-0.048	-0.048	0.000	0.000	0.000	0.000
326	A	1675	HIS	0	0.105	0.045	55.993	0.038	0.038	0.000	0.000	0.000	0.000
327	A	1676	PRO	0	-0.010	0.008	59.252	-0.024	-0.024	0.000	0.000	0.000	0.000
328	A	1677	LEU	0	-0.027	-0.012	52.988	-0.048	-0.048	0.000	0.000	0.000	0.000
329	A	1678	ASP	-1	-0.760	-0.840	56.071	-5.210	-5.210	0.000	0.000	0.000	0.000
330	A	1679	LYS	1	0.823	0.911	54.752	5.410	5.410	0.000	0.000	0.000	0.000
331	A	1680	VAL	0	0.049	0.016	57.928	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	1681	LEU	0	0.007	0.018	59.463	-0.013	-0.013	0.000	0.000	0.000	0.000
333	A	1682	ILE	0	-0.010	0.000	57.947	0.034	0.034	0.000	0.000	0.000	0.000
334	A	1683	LYS	1	0.883	0.952	55.230	5.292	5.292	0.000	0.000	0.000	0.000
335	A	1684	THR	0	-0.006	-0.022	59.133	0.006	0.006	0.000	0.000	0.000	0.000
336	A	1685	LEU	0	0.004	-0.001	61.979	0.032	0.032	0.000	0.000	0.000	0.000
337	A	1686	PRO	0	-0.030	-0.017	61.693	0.058	0.058	0.000	0.000	0.000	0.000
338	A	1687	VAL	0	0.035	0.029	59.537	0.012	0.012	0.000	0.000	0.000	0.000
339	A	1688	LEU	0	0.016	0.025	63.001	0.019	0.019	0.000	0.000	0.000	0.000
340	A	1689	PRO	0	0.033	0.021	65.971	0.036	0.036	0.000	0.000	0.000	0.000
341	A	1690	GLU	-1	-0.997	-0.994	62.125	-4.845	-4.845	0.000	0.000	0.000	0.000
342	A	1691	ALA	0	0.017	-0.008	63.504	0.012	0.012	0.000	0.000	0.000	0.000
343	A	1692	ARG	1	0.799	0.861	65.079	4.277	4.277	0.000	0.000	0.000	0.000
344	A	1693	LYS	1	0.901	0.956	67.992	4.484	4.484	0.000	0.000	0.000	0.000
345	A	1694	LYS	1	0.804	0.889	62.059	4.900	4.900	0.000	0.000	0.000	0.000
346	A	1695	GLY	0	0.049	0.016	66.948	0.001	0.001	0.000	0.000	0.000	0.000
347	A	1696	ASP	-1	-0.833	-0.925	68.900	-4.225	-4.225	0.000	0.000	0.000	0.000
348	A	1697	LEU	0	-0.036	-0.016	68.576	0.035	0.035	0.000	0.000	0.000	0.000
349	A	1698	LEU	0	-0.010	-0.001	66.774	0.020	0.020	0.000	0.000	0.000	0.000
350	A	1699	GLU	-1	-0.815	-0.893	69.809	-4.113	-4.113	0.000	0.000	0.000	0.000
351	A	1700	ASP	-1	-0.852	-0.923	72.839	-3.984	-3.984	0.000	0.000	0.000	0.000
352	A	1701	GLU	-1	-0.876	-0.921	70.596	-4.274	-4.274	0.000	0.000	0.000	0.000
353	A	1702	VAL	0	-0.012	-0.018	70.750	0.018	0.018	0.000	0.000	0.000	0.000
354	A	1703	LYS	1	0.763	0.867	73.415	4.074	4.074	0.000	0.000	0.000	0.000
355	A	1704	LEU	0	-0.001	0.010	75.842	0.059	0.059	0.000	0.000	0.000	0.000
356	A	1705	THR	0	0.017	-0.020	72.370	0.034	0.034	0.000	0.000	0.000	0.000
357	A	1706	ILE	0	-0.053	-0.030	75.478	0.012	0.012	0.000	0.000	0.000	0.000
358	A	1707	MET	0	-0.016	0.005	77.481	0.051	0.051	0.000	0.000	0.000	0.000
359	A	1708	GLU	-1	-0.924	-0.958	77.198	-3.982	-3.982	0.000	0.000	0.000	0.000
360	A	1709	PHE	0	-0.017	-0.020	74.929	0.017	0.017	0.000	0.000	0.000	0.000
361	A	1710	GLU	-1	-0.834	-0.911	78.150	-3.849	-3.849	0.000	0.000	0.000	0.000
362	A	1711	SER	0	0.014	0.023	81.148	0.058	0.058	0.000	0.000	0.000	0.000
363	A	1712	LEU	0	-0.041	0.004	77.572	0.037	0.037	0.000	0.000	0.000	0.000
364	A	1713	MET	0	-0.059	-0.024	79.564	0.002	0.002	0.000	0.000	0.000	0.000
365	A	1714	HIS	0	-0.029	-0.025	81.910	0.059	0.059	0.000	0.000	0.000	0.000
366	A	1715	THR	0	-0.063	-0.028	83.851	0.048	0.048	0.000	0.000	0.000	0.000
367	A	1716	TYR	0	-0.038	-0.026	81.088	0.029	0.029	0.000	0.000	0.000	0.000
368	A	1717	GLY	0	-0.016	0.004	84.393	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	1718	GLU	-1	-0.922	-0.962	81.083	-3.844	-3.844	0.000	0.000	0.000	0.000
370	A	1719	ASP	-1	-0.823	-0.904	84.105	-3.680	-3.680	0.000	0.000	0.000	0.000
371	A	1720	SER	0	0.012	-0.025	81.434	-0.030	-0.030	0.000	0.000	0.000	0.000
372	A	1721	GLY	0	0.039	0.023	81.523	-0.040	-0.040	0.000	0.000	0.000	0.000
373	A	1722	ASP	-1	-0.828	-0.931	80.880	-3.938	-3.938	0.000	0.000	0.000	0.000
374	A	1723	LYS	1	0.852	0.922	74.206	4.107	4.107	0.000	0.000	0.000	0.000
375	A	1724	PHE	0	-0.010	-0.014	75.107	-0.070	-0.070	0.000	0.000	0.000	0.000
376	A	1725	ALA	0	-0.015	0.017	76.751	-0.054	-0.054	0.000	0.000	0.000	0.000
377	A	1726	LYS	1	0.857	0.914	76.159	3.909	3.909	0.000	0.000	0.000	0.000
378	A	1727	ILE	0	-0.056	-0.021	71.157	-0.050	-0.050	0.000	0.000	0.000	0.000
379	A	1728	SER	0	-0.069	-0.062	72.629	-0.037	-0.037	0.000	0.000	0.000	0.000
380	A	1729	PHE	0	0.022	0.026	74.668	-0.015	-0.015	0.000	0.000	0.000	0.000
381	A	1730	PHE	0	0.089	0.023	71.289	0.007	0.007	0.000	0.000	0.000	0.000
382	A	1731	LYS	1	0.861	0.906	69.119	4.461	4.461	0.000	0.000	0.000	0.000
383	A	1732	LYS	1	0.849	0.928	72.169	3.987	3.987	0.000	0.000	0.000	0.000
384	A	1733	PHE	0	0.049	0.026	74.442	0.015	0.015	0.000	0.000	0.000	0.000
385	A	1734	ALA	0	0.011	0.007	69.394	-0.015	-0.015	0.000	0.000	0.000	0.000
386	A	1735	ASP	-1	-0.863	-0.912	70.611	-4.465	-4.465	0.000	0.000	0.000	0.000
387	A	1736	PHE	0	0.002	0.004	72.229	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	1737	ILE	0	0.045	0.021	70.454	0.006	0.006	0.000	0.000	0.000	0.000
389	A	1738	ASN	0	-0.008	-0.003	67.524	-0.046	-0.046	0.000	0.000	0.000	0.000
390	A	1739	GLU	-1	-0.781	-0.884	70.441	-4.331	-4.331	0.000	0.000	0.000	0.000
391	A	1740	TYR	0	0.031	0.018	73.177	0.017	0.017	0.000	0.000	0.000	0.000
392	A	1741	LYS	1	0.874	0.944	67.664	4.602	4.602	0.000	0.000	0.000	0.000
393	A	1742	LYS	1	0.802	0.895	70.061	4.324	4.324	0.000	0.000	0.000	0.000
394	A	1743	ALA	0	-0.005	-0.009	71.048	0.001	0.001	0.000	0.000	0.000	0.000
395	A	1744	GLN	0	-0.039	-0.033	72.518	-0.022	-0.022	0.000	0.000	0.000	0.000
396	A	1745	ALA	0	-0.010	0.000	69.096	0.004	0.004	0.000	0.000	0.000	0.000
397	A	1746	GLN	0	-0.007	-0.011	71.089	0.020	0.020	0.000	0.000	0.000	0.000
398	A	1747	ASN	0	-0.044	-0.047	73.244	0.030	0.030	0.000	0.000	0.000	0.000
399	A	1748	LEU	0	-0.016	-0.003	71.798	0.022	0.022	0.000	0.000	0.000	0.000
400	A	1749	ALA	0	0.007	0.005	70.668	-0.007	-0.007	0.000	0.000	0.000	0.000
401	A	1750	ALA	0	0.031	0.013	72.477	0.011	0.011	0.000	0.000	0.000	0.000
402	A	1751	GLU	-1	-0.751	-0.880	75.873	-4.054	-4.054	0.000	0.000	0.000	0.000
403	A	1752	GLU	-1	-0.891	-0.922	71.456	-4.376	-4.376	0.000	0.000	0.000	0.000
404	A	1753	GLU	-1	-0.895	-0.918	73.901	-4.286	-4.286	0.000	0.000	0.000	0.000
405	A	1754	GLU	-1	-0.885	-0.935	76.063	-3.921	-3.921	0.000	0.000	0.000	0.000
406	A	1755	ARG	1	0.800	0.884	74.243	4.270	4.270	0.000	0.000	0.000	0.000
407	A	1756	LEU	0	-0.053	-0.009	73.779	0.018	0.018	0.000	0.000	0.000	0.000
408	A	1757	TYR	0	-0.087	-0.091	75.350	0.027	0.027	0.000	0.000	0.000	0.000
409	A	1758	ILE	0	-0.027	-0.004	80.242	0.051	0.051	0.000	0.000	0.000	0.000
410	A	1759	LYS	1	0.891	0.968	77.107	4.167	4.167	0.000	0.000	0.000	0.000
411	A	1760	HIS	0	-0.019	-0.010	75.726	0.072	0.072	0.000	0.000	0.000	0.000

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