FMO DATABASE

FMODB ID: 167NZ

Calculation Name: 4P1T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P1T

Chain ID: A

ChEMBL ID:

UniProt ID: Q6UDW7

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptHSide
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	646
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15783959.105137
FMO2-HF: Nuclear repulsion	15509261.911515
FMO2-HF: Total energy	-274697.193622
FMO2-MP2: Total energy	-275481.831039

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:1218:SER)

Summations of interaction energy for fragment #1(A:1218:SER)

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.
-2.754	-1.09	-0.019	-0.734	-0.911	0

Interaction energy analysis for fragmet #1(A:1218:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.015

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].
3	A	1220	ASP	-1	-0.836	-0.918	3.885	-0.162	1.502	-0.019	-0.734	-0.911
4	A	1221	LEU	0	-0.052	-0.026	6.810	-0.150	-0.150	0.000	0.000	0.000
5	A	1222	GLN	0	0.042	0.013	9.368	0.356	0.356	0.000	0.000	0.000
6	A	1223	ALA	0	0.085	0.056	9.982	0.020	0.020	0.000	0.000	0.000
7	A	1224	THR	0	0.002	0.007	11.848	-0.086	-0.086	0.000	0.000	0.000
8	A	1225	ASN	0	-0.045	-0.037	13.926	-0.189	-0.189	0.000	0.000	0.000
9	A	1226	TYR	0	0.033	0.017	16.931	-0.009	-0.009	0.000	0.000	0.000
10	A	1227	ILE	0	0.031	0.032	17.200	-0.033	-0.033	0.000	0.000	0.000
11	A	1228	ARG	1	0.927	0.938	21.154	-0.147	-0.147	0.000	0.000	0.000
12	A	1229	GLY	0	-0.035	-0.026	24.730	-0.001	-0.001	0.000	0.000	0.000
13	A	1230	CYS	0	-0.113	-0.010	20.838	-0.034	-0.034	0.000	0.000	0.000
14	A	1231	GLN	0	0.027	0.011	22.943	0.042	0.042	0.000	0.000	0.000
15	A	1232	SER	0	-0.012	-0.040	24.260	-0.001	-0.001	0.000	0.000	0.000
16	A	1233	LYS	1	0.773	0.885	22.921	-0.310	-0.310	0.000	0.000	0.000
17	A	1234	THR	0	-0.030	-0.035	26.597	-0.004	-0.004	0.000	0.000	0.000
18	A	1235	TYR	0	0.020	0.014	25.576	-0.005	-0.005	0.000	0.000	0.000
19	A	1236	ASP	-1	-0.764	-0.873	30.299	0.162	0.162	0.000	0.000	0.000
20	A	1237	GLY	0	-0.030	-0.011	32.121	-0.006	-0.006	0.000	0.000	0.000
21	A	1238	LYS	1	0.858	0.947	31.388	-0.138	-0.138	0.000	0.000	0.000
22	A	1239	ILE	0	0.058	0.050	25.862	-0.007	-0.007	0.000	0.000	0.000
23	A	1240	PHE	0	0.008	0.018	30.413	-0.009	-0.009	0.000	0.000	0.000
24	A	1241	PRO	0	0.001	-0.010	31.418	0.013	0.013	0.000	0.000	0.000
25	A	1242	GLY	0	-0.026	0.001	33.322	-0.012	-0.012	0.000	0.000	0.000
26	A	1243	LYS	1	0.990	0.960	34.722	-0.121	-0.121	0.000	0.000	0.000
27	A	1244	GLY	0	-0.023	-0.004	36.563	-0.005	-0.005	0.000	0.000	0.000
28	A	1245	GLY	0	-0.023	-0.019	35.098	0.010	0.010	0.000	0.000	0.000
29	A	1246	GLU	-1	-0.835	-0.919	34.505	0.132	0.132	0.000	0.000	0.000
30	A	1247	LYS	1	0.817	0.927	30.972	-0.152	-0.152	0.000	0.000	0.000
31	A	1248	GLN	0	0.005	-0.008	35.091	0.000	0.000	0.000	0.000	0.000
32	A	1249	TRP	0	0.028	0.010	32.085	-0.001	-0.001	0.000	0.000	0.000
33	A	1250	ILE	0	-0.033	-0.004	36.501	-0.006	-0.006	0.000	0.000	0.000
34	A	1251	CYS	0	-0.019	-0.002	36.407	-0.003	-0.003	0.000	0.000	0.000
35	A	1252	LYS	1	0.902	0.958	40.385	-0.064	-0.064	0.000	0.000	0.000
36	A	1253	ASP	-1	-0.794	-0.890	41.359	0.048	0.048	0.000	0.000	0.000
37	A	1254	THR	0	-0.072	-0.045	39.867	0.003	0.003	0.000	0.000	0.000
38	A	1255	ILE	0	0.032	0.016	41.499	-0.001	-0.001	0.000	0.000	0.000
39	A	1256	ILE	0	-0.037	-0.011	36.908	-0.001	-0.001	0.000	0.000	0.000
40	A	1257	HIS	1	0.878	0.919	34.473	-0.088	-0.088	0.000	0.000	0.000
41	A	1258	GLY	0	0.045	0.041	37.068	-0.001	-0.001	0.000	0.000	0.000
42	A	1259	ASP	-1	-0.800	-0.890	39.800	0.039	0.039	0.000	0.000	0.000
43	A	1260	THR	0	-0.035	-0.027	37.625	0.000	0.000	0.000	0.000	0.000
44	A	1261	ASN	0	-0.039	-0.037	38.013	-0.002	-0.002	0.000	0.000	0.000
45	A	1262	GLY	0	-0.002	-0.009	40.206	-0.002	-0.002	0.000	0.000	0.000
46	A	1263	ALA	0	0.015	0.013	35.767	0.002	0.002	0.000	0.000	0.000
47	A	1265	ILE	0	0.006	0.000	32.300	0.003	0.003	0.000	0.000	0.000
48	A	1266	PRO	0	0.073	0.037	29.761	-0.001	-0.001	0.000	0.000	0.000
49	A	1267	PRO	0	-0.022	-0.013	31.139	0.004	0.004	0.000	0.000	0.000
50	A	1268	ARG	1	0.809	0.868	23.722	-0.189	-0.189	0.000	0.000	0.000
51	A	1269	THR	0	-0.020	-0.019	26.649	0.011	0.011	0.000	0.000	0.000
52	A	1270	GLN	0	-0.073	-0.053	27.817	0.005	0.005	0.000	0.000	0.000
53	A	1271	ASN	0	0.005	0.014	27.017	-0.005	-0.005	0.000	0.000	0.000
54	A	1272	LEU	0	0.054	0.052	22.225	0.023	0.023	0.000	0.000	0.000
55	A	1274	VAL	0	0.022	0.019	21.703	0.004	0.004	0.000	0.000	0.000
56	A	1275	GLY	0	0.055	-0.003	22.412	-0.005	-0.005	0.000	0.000	0.000
57	A	1276	GLU	-1	-0.871	-0.943	19.077	0.195	0.195	0.000	0.000	0.000
58	A	1277	LEU	0	0.013	0.024	20.792	-0.026	-0.026	0.000	0.000	0.000
59	A	1278	TRP	0	-0.058	-0.028	24.667	-0.018	-0.018	0.000	0.000	0.000
60	A	1279	ASP	-1	-0.821	-0.861	27.803	0.124	0.124	0.000	0.000	0.000
61	A	1280	LYS	1	0.974	1.001	28.101	-0.164	-0.164	0.000	0.000	0.000
62	A	1281	SER	0	-0.035	-0.025	32.831	-0.007	-0.007	0.000	0.000	0.000
63	A	1282	TYR	0	0.011	0.002	35.373	-0.008	-0.008	0.000	0.000	0.000
64	A	1283	GLY	0	0.029	0.024	38.121	0.002	0.002	0.000	0.000	0.000
65	A	1284	GLY	0	0.057	0.031	34.582	0.003	0.003	0.000	0.000	0.000
66	A	1285	ARG	1	0.812	0.888	33.059	-0.082	-0.082	0.000	0.000	0.000
67	A	1286	SER	0	0.027	0.007	29.408	0.011	0.011	0.000	0.000	0.000
68	A	1287	ASN	0	-0.063	-0.047	26.809	-0.010	-0.010	0.000	0.000	0.000
69	A	1288	ILE	0	0.002	0.008	23.432	-0.006	-0.006	0.000	0.000	0.000
70	A	1289	LYS	1	0.926	0.976	27.313	-0.030	-0.030	0.000	0.000	0.000
71	A	1290	GLN	0	0.009	-0.002	29.455	-0.006	-0.006	0.000	0.000	0.000
72	A	1291	ASP	-1	-0.755	-0.842	23.527	0.040	0.040	0.000	0.000	0.000
73	A	1292	THR	0	-0.007	-0.022	22.181	-0.016	-0.016	0.000	0.000	0.000
74	A	1293	LYS	1	0.965	0.952	19.601	0.215	0.215	0.000	0.000	0.000
75	A	1294	GLU	-1	-0.796	-0.880	16.609	-0.234	-0.234	0.000	0.000	0.000
76	A	1295	LEU	0	-0.017	-0.008	17.480	0.013	0.013	0.000	0.000	0.000
77	A	1296	LEU	0	0.020	0.015	19.805	0.034	0.034	0.000	0.000	0.000
78	A	1297	LYS	1	0.877	0.942	13.273	0.256	0.256	0.000	0.000	0.000
79	A	1298	GLU	-1	-0.947	-0.965	14.053	0.063	0.063	0.000	0.000	0.000
80	A	1299	LYS	1	0.861	0.926	15.912	-0.009	-0.009	0.000	0.000	0.000
81	A	1300	ILE	0	-0.007	-0.005	17.404	0.043	0.043	0.000	0.000	0.000
82	A	1301	LYS	1	0.864	0.917	8.576	0.046	0.046	0.000	0.000	0.000
83	A	1302	ASN	0	-0.043	-0.032	13.819	0.170	0.170	0.000	0.000	0.000
84	A	1303	ALA	0	-0.036	-0.017	15.182	0.063	0.063	0.000	0.000	0.000
85	A	1304	ILE	0	0.035	0.017	14.175	0.023	0.023	0.000	0.000	0.000
86	A	1305	HIS	0	-0.006	0.001	9.642	0.271	0.271	0.000	0.000	0.000
87	A	1306	LYS	1	0.850	0.927	13.452	-0.429	-0.429	0.000	0.000	0.000
88	A	1307	GLU	-1	-0.751	-0.885	16.473	0.290	0.290	0.000	0.000	0.000
89	A	1308	THR	0	-0.047	-0.028	13.833	0.027	0.027	0.000	0.000	0.000
90	A	1309	GLU	-1	-0.794	-0.902	14.025	0.814	0.814	0.000	0.000	0.000
91	A	1310	LEU	0	-0.048	-0.029	16.270	-0.039	-0.039	0.000	0.000	0.000
92	A	1311	LEU	0	-0.015	-0.007	19.182	-0.039	-0.039	0.000	0.000	0.000
93	A	1312	TYR	0	-0.036	-0.028	16.854	0.010	0.010	0.000	0.000	0.000
94	A	1313	GLU	-1	-0.839	-0.892	19.005	0.338	0.338	0.000	0.000	0.000
95	A	1314	TYR	0	-0.036	-0.033	21.718	-0.031	-0.031	0.000	0.000	0.000
96	A	1315	HIS	0	-0.045	-0.043	22.223	-0.054	-0.054	0.000	0.000	0.000
97	A	1316	ASP	-1	-0.869	-0.921	21.300	0.411	0.411	0.000	0.000	0.000
98	A	1317	THR	0	-0.064	-0.042	23.390	-0.026	-0.026	0.000	0.000	0.000
99	A	1318	GLY	0	0.005	0.014	26.441	-0.021	-0.021	0.000	0.000	0.000
100	A	1319	THR	0	-0.037	-0.022	27.873	-0.028	-0.028	0.000	0.000	0.000
101	A	1320	ALA	0	0.016	0.028	26.804	-0.020	-0.020	0.000	0.000	0.000
102	A	1321	ILE	0	-0.041	-0.024	28.832	0.000	0.000	0.000	0.000	0.000
103	A	1322	ILE	0	0.010	0.012	26.932	-0.004	-0.004	0.000	0.000	0.000
104	A	1323	SER	0	-0.011	-0.011	26.208	0.004	0.004	0.000	0.000	0.000
105	A	1324	LYS	1	0.810	0.910	28.059	-0.174	-0.174	0.000	0.000	0.000
106	A	1325	ASN	0	0.044	0.018	31.754	0.007	0.007	0.000	0.000	0.000
107	A	1326	ASP	-1	-0.851	-0.944	33.702	0.123	0.123	0.000	0.000	0.000
108	A	1327	LYS	1	0.836	0.892	37.111	-0.097	-0.097	0.000	0.000	0.000
109	A	1328	LYS	1	0.898	0.952	34.347	-0.135	-0.135	0.000	0.000	0.000
110	A	1329	GLY	0	0.046	0.030	35.129	0.007	0.007	0.000	0.000	0.000
111	A	1330	GLN	0	0.023	0.017	30.232	-0.009	-0.009	0.000	0.000	0.000
112	A	1331	LYS	1	0.954	0.949	30.754	-0.147	-0.147	0.000	0.000	0.000
113	A	1332	GLY	0	-0.011	-0.020	30.706	-0.010	-0.010	0.000	0.000	0.000
114	A	1333	LYN	0	-0.040	0.020	28.063	-0.009	-0.009	0.000	0.000	0.000
115	A	1334	ASN	0	-0.069	-0.057	22.449	0.030	0.030	0.000	0.000	0.000
116	A	1335	ASP	-1	-0.902	-0.930	21.398	0.281	0.281	0.000	0.000	0.000
117	A	1336	PRO	0	-0.002	-0.005	21.826	0.002	0.002	0.000	0.000	0.000
118	A	1337	ASN	0	0.010	0.018	16.530	-0.025	-0.025	0.000	0.000	0.000
119	A	1338	GLY	0	0.039	0.009	18.519	-0.016	-0.016	0.000	0.000	0.000
120	A	1339	LEU	0	-0.029	-0.020	15.064	0.041	0.041	0.000	0.000	0.000
121	A	1340	PRO	0	0.043	0.031	19.144	-0.040	-0.040	0.000	0.000	0.000
122	A	1341	LYS	1	0.924	0.956	22.187	-0.171	-0.171	0.000	0.000	0.000
123	A	1342	GLY	0	0.036	-0.002	24.160	-0.004	-0.004	0.000	0.000	0.000
124	A	1343	PHE	0	0.002	0.015	15.165	0.000	0.000	0.000	0.000	0.000
125	A	1344	CYS	0	-0.040	-0.008	14.285	-0.029	-0.029	0.000	0.000	0.000
126	A	1345	HIS	0	-0.005	-0.010	19.552	-0.008	-0.008	0.000	0.000	0.000
127	A	1346	ALA	0	-0.003	0.013	22.025	-0.016	-0.016	0.000	0.000	0.000
128	A	1347	VAL	0	0.026	0.004	15.812	-0.011	-0.011	0.000	0.000	0.000
129	A	1348	GLN	0	-0.050	-0.034	18.545	-0.028	-0.028	0.000	0.000	0.000
130	A	1349	ARG	1	0.826	0.894	20.069	-0.184	-0.184	0.000	0.000	0.000
131	A	1350	SER	0	-0.003	-0.014	20.533	-0.028	-0.028	0.000	0.000	0.000
132	A	1351	PHE	0	-0.013	0.005	15.503	-0.009	-0.009	0.000	0.000	0.000
133	A	1352	ILE	0	-0.009	-0.003	19.561	-0.026	-0.026	0.000	0.000	0.000
134	A	1353	ASP	-1	-0.703	-0.804	22.915	0.122	0.122	0.000	0.000	0.000
135	A	1354	TYR	0	-0.046	-0.049	19.567	-0.002	-0.002	0.000	0.000	0.000
136	A	1355	LYS	1	0.890	0.952	21.457	-0.042	-0.042	0.000	0.000	0.000
137	A	1356	ASN	0	-0.033	-0.041	22.781	-0.017	-0.017	0.000	0.000	0.000
138	A	1357	MET	0	-0.056	-0.006	24.322	-0.001	-0.001	0.000	0.000	0.000
139	A	1358	ILE	0	-0.059	-0.026	21.657	-0.008	-0.008	0.000	0.000	0.000
140	A	1359	LEU	0	-0.049	-0.007	24.705	-0.018	-0.018	0.000	0.000	0.000
141	A	1360	GLY	0	-0.005	0.001	27.446	0.007	0.007	0.000	0.000	0.000
142	A	1361	THR	0	-0.015	-0.024	29.723	-0.001	-0.001	0.000	0.000	0.000
143	A	1362	SER	0	-0.019	-0.004	32.603	0.002	0.002	0.000	0.000	0.000
144	A	1363	VAL	0	-0.040	-0.003	33.258	0.003	0.003	0.000	0.000	0.000
145	A	1364	ASN	0	0.001	0.004	32.676	0.003	0.003	0.000	0.000	0.000
146	A	1365	ILE	0	0.056	0.014	27.057	0.001	0.001	0.000	0.000	0.000
147	A	1366	TYR	0	-0.106	-0.075	27.065	0.004	0.004	0.000	0.000	0.000
148	A	1367	GLU	-1	-0.808	-0.933	32.503	0.097	0.097	0.000	0.000	0.000
149	A	1368	HIS	0	-0.037	-0.029	34.819	-0.010	-0.010	0.000	0.000	0.000
150	A	1369	ILE	0	-0.047	-0.022	27.929	-0.005	-0.005	0.000	0.000	0.000
151	A	1370	GLY	0	0.142	0.084	31.533	-0.003	-0.003	0.000	0.000	0.000
152	A	1371	LYS	1	0.864	0.930	33.362	-0.057	-0.057	0.000	0.000	0.000
153	A	1372	LEU	0	-0.017	-0.013	26.085	-0.006	-0.006	0.000	0.000	0.000
154	A	1373	GLN	0	0.073	0.032	29.105	0.001	0.001	0.000	0.000	0.000
155	A	1374	GLU	-1	-0.853	-0.909	30.174	-0.003	-0.003	0.000	0.000	0.000
156	A	1375	ASP	-1	-0.801	-0.892	30.142	0.010	0.010	0.000	0.000	0.000
157	A	1376	ILE	0	-0.007	-0.010	25.167	-0.008	-0.008	0.000	0.000	0.000
158	A	1377	LYS	1	0.858	0.926	27.486	-0.009	-0.009	0.000	0.000	0.000
159	A	1378	LYS	1	0.806	0.914	29.451	-0.005	-0.005	0.000	0.000	0.000
160	A	1379	ILE	0	-0.093	-0.051	24.357	-0.010	-0.010	0.000	0.000	0.000
161	A	1380	ILE	0	-0.031	-0.022	23.069	-0.015	-0.015	0.000	0.000	0.000
162	A	1381	GLU	-1	-0.860	-0.931	26.515	-0.067	-0.067	0.000	0.000	0.000
163	A	1382	LYS	1	0.837	0.935	26.880	0.047	0.047	0.000	0.000	0.000
164	A	1383	GLY	0	-0.031	-0.014	25.418	-0.006	-0.006	0.000	0.000	0.000
165	A	1384	THR	0	-0.040	-0.028	22.622	-0.005	-0.005	0.000	0.000	0.000
166	A	1385	PRO	0	-0.002	0.021	24.519	0.000	0.000	0.000	0.000	0.000
167	A	1399	GLU	-1	-0.845	-0.907	30.078	-0.044	-0.044	0.000	0.000	0.000
168	A	1400	ASN	0	0.027	-0.002	25.915	-0.008	-0.008	0.000	0.000	0.000
169	A	1401	VAL	0	0.026	0.013	24.942	-0.012	-0.012	0.000	0.000	0.000
170	A	1402	ASN	0	-0.002	-0.034	24.387	0.009	0.009	0.000	0.000	0.000
171	A	1403	ALA	0	-0.023	0.001	24.222	-0.003	-0.003	0.000	0.000	0.000
172	A	1404	TRP	0	-0.011	-0.014	19.231	-0.008	-0.008	0.000	0.000	0.000
173	A	1405	TRP	0	-0.003	-0.033	18.318	-0.014	-0.014	0.000	0.000	0.000
174	A	1406	LYS	1	0.977	0.998	19.063	0.166	0.166	0.000	0.000	0.000
175	A	1407	GLY	0	-0.045	-0.022	17.898	-0.013	-0.013	0.000	0.000	0.000
176	A	1408	ILE	0	-0.017	-0.014	15.330	-0.042	-0.042	0.000	0.000	0.000
177	A	1409	GLU	-1	-0.831	-0.901	14.462	0.013	0.013	0.000	0.000	0.000
178	A	1410	ARG	1	0.850	0.893	8.670	0.252	0.252	0.000	0.000	0.000
179	A	1411	GLU	-1	-0.781	-0.883	9.626	-0.177	-0.177	0.000	0.000	0.000
180	A	1412	MET	0	-0.053	-0.024	10.579	0.178	0.178	0.000	0.000	0.000
181	A	1413	TRP	0	0.026	0.020	11.902	0.120	0.120	0.000	0.000	0.000
182	A	1414	ASP	-1	-0.785	-0.865	6.972	0.071	0.071	0.000	0.000	0.000
183	A	1415	ALA	0	-0.032	-0.003	7.860	0.458	0.458	0.000	0.000	0.000
184	A	1416	VAL	0	-0.008	-0.005	10.004	0.166	0.166	0.000	0.000	0.000
185	A	1417	ARG	1	0.779	0.870	7.018	-0.061	-0.061	0.000	0.000	0.000
186	A	1419	ALA	0	0.008	0.005	6.413	0.383	0.383	0.000	0.000	0.000
187	A	1420	ILE	0	-0.015	-0.007	9.712	-0.116	-0.116	0.000	0.000	0.000
188	A	1421	THR	0	0.026	0.007	5.581	0.062	0.062	0.000	0.000	0.000
189	A	1422	LYS	1	0.732	0.871	8.398	-1.292	-1.292	0.000	0.000	0.000
190	A	1423	ILE	0	0.003	0.013	10.247	-0.157	-0.157	0.000	0.000	0.000
191	A	1424	ASN	0	-0.029	0.025	10.131	-0.248	-0.248	0.000	0.000	0.000
192	A	1425	LYS	1	0.967	0.969	6.363	-3.528	-3.528	0.000	0.000	0.000
193	A	1426	LYS	1	0.915	0.972	12.686	-0.784	-0.784	0.000	0.000	0.000
194	A	1427	ASN	0	-0.041	-0.016	15.717	-0.158	-0.158	0.000	0.000	0.000
195	A	1428	ASN	0	0.016	0.020	16.648	0.030	0.030	0.000	0.000	0.000
196	A	1429	ASN	0	-0.031	-0.033	18.079	-0.041	-0.041	0.000	0.000	0.000
197	A	1430	GLY	0	0.024	0.029	17.549	-0.045	-0.045	0.000	0.000	0.000
198	A	1431	ILE	0	-0.017	-0.020	12.596	0.091	0.091	0.000	0.000	0.000
199	A	1432	PHE	0	-0.021	-0.012	11.636	-0.045	-0.045	0.000	0.000	0.000
200	A	1433	ASN	0	-0.089	-0.076	8.454	0.140	0.140	0.000	0.000	0.000
201	A	1434	GLY	0	0.005	0.001	7.796	0.205	0.205	0.000	0.000	0.000
202	A	1435	ASP	-1	-0.788	-0.878	9.576	0.150	0.150	0.000	0.000	0.000
203	A	1436	GLU	-1	-0.752	-0.865	12.124	0.659	0.659	0.000	0.000	0.000
204	A	1438	GLY	0	0.033	0.020	15.442	-0.044	-0.044	0.000	0.000	0.000
205	A	1439	VAL	0	0.020	0.009	11.285	0.062	0.062	0.000	0.000	0.000
206	A	1440	SER	0	-0.043	-0.034	12.143	-0.033	-0.033	0.000	0.000	0.000
207	A	1441	PRO	0	0.002	0.007	14.270	0.045	0.045	0.000	0.000	0.000
208	A	1442	PRO	0	-0.066	-0.033	16.662	-0.030	-0.030	0.000	0.000	0.000
209	A	1443	THR	0	-0.008	-0.024	20.352	-0.025	-0.025	0.000	0.000	0.000
210	A	1444	GLY	0	0.056	0.040	22.626	0.000	0.000	0.000	0.000	0.000
211	A	1445	ASN	0	-0.046	-0.041	25.683	-0.004	-0.004	0.000	0.000	0.000
212	A	1446	ASP	-1	-0.800	-0.895	24.578	0.084	0.084	0.000	0.000	0.000
213	A	1447	GLU	-1	-0.844	-0.900	24.504	0.004	0.004	0.000	0.000	0.000
214	A	1448	ASP	-1	-0.752	-0.807	25.905	0.038	0.038	0.000	0.000	0.000
215	A	1449	GLN	0	0.090	0.030	28.425	0.012	0.012	0.000	0.000	0.000
216	A	1450	SER	0	-0.064	-0.053	29.589	0.006	0.006	0.000	0.000	0.000
217	A	1451	VAL	0	0.031	0.011	30.240	0.004	0.004	0.000	0.000	0.000
218	A	1452	SER	0	-0.011	0.011	25.885	0.010	0.010	0.000	0.000	0.000
219	A	1453	TRP	0	-0.034	-0.066	28.176	0.005	0.005	0.000	0.000	0.000
220	A	1454	PHE	0	0.004	0.005	30.778	0.003	0.003	0.000	0.000	0.000
221	A	1455	LYS	1	0.875	0.929	27.025	-0.095	-0.095	0.000	0.000	0.000
222	A	1456	GLU	-1	-0.874	-0.909	28.067	0.173	0.173	0.000	0.000	0.000
223	A	1457	TRP	0	-0.050	-0.033	30.350	0.002	0.002	0.000	0.000	0.000
224	A	1458	GLY	0	0.043	0.006	33.883	-0.002	-0.002	0.000	0.000	0.000
225	A	1459	GLU	-1	-0.781	-0.869	27.981	0.173	0.173	0.000	0.000	0.000
226	A	1460	GLN	0	0.016	0.004	32.082	-0.006	-0.006	0.000	0.000	0.000
227	A	1461	PHE	0	0.026	0.021	33.512	-0.002	-0.002	0.000	0.000	0.000
228	A	1462	CYS	0	-0.096	-0.057	35.269	-0.009	-0.009	0.000	0.000	0.000
229	A	1463	ILE	0	0.036	0.022	30.623	-0.002	-0.002	0.000	0.000	0.000
230	A	1464	GLU	-1	-0.869	-0.920	35.092	0.111	0.111	0.000	0.000	0.000
231	A	1465	ARG	1	0.797	0.880	37.664	-0.079	-0.079	0.000	0.000	0.000
232	A	1466	LEU	0	0.028	0.023	36.629	-0.005	-0.005	0.000	0.000	0.000
233	A	1467	ARG	1	0.855	0.939	35.674	-0.132	-0.132	0.000	0.000	0.000
234	A	1468	TYR	0	-0.047	-0.037	40.072	-0.004	-0.004	0.000	0.000	0.000
235	A	1469	GLU	-1	-0.776	-0.826	42.973	0.072	0.072	0.000	0.000	0.000
236	A	1470	GLN	0	-0.008	-0.007	41.684	-0.001	-0.001	0.000	0.000	0.000
237	A	1471	ASN	0	-0.054	-0.042	43.034	-0.005	-0.005	0.000	0.000	0.000
238	A	1472	ILE	0	0.000	-0.005	45.824	-0.003	-0.003	0.000	0.000	0.000
239	A	1473	ARG	1	0.736	0.827	45.570	-0.072	-0.072	0.000	0.000	0.000
240	A	1474	GLU	-1	-0.787	-0.866	45.041	0.086	0.086	0.000	0.000	0.000
241	A	1475	ALA	0	-0.080	-0.036	48.953	-0.002	-0.002	0.000	0.000	0.000
242	A	1476	CYS	0	-0.052	-0.013	51.834	-0.001	-0.001	0.000	0.000	0.000
243	A	1477	THR	0	0.055	0.034	51.105	-0.003	-0.003	0.000	0.000	0.000
244	A	1478	ILE	0	-0.049	0.001	50.636	-0.001	-0.001	0.000	0.000	0.000
245	A	1486	CYS	0	-0.097	-0.064	58.071	0.001	0.001	0.000	0.000	0.000
246	A	1487	ILE	0	0.006	0.013	59.840	-0.001	-0.001	0.000	0.000	0.000
247	A	1488	ASN	0	-0.002	0.004	63.507	0.000	0.000	0.000	0.000	0.000
248	A	1489	SER	0	0.003	0.002	65.960	-0.001	-0.001	0.000	0.000	0.000
249	A	1490	LYS	1	0.822	0.903	67.048	-0.035	-0.035	0.000	0.000	0.000
250	A	1491	SER	0	0.049	0.029	69.207	0.000	0.000	0.000	0.000	0.000
251	A	1492	GLY	0	0.028	0.006	71.566	0.000	0.000	0.000	0.000	0.000
252	A	1493	GLN	0	0.014	0.027	66.849	0.001	0.001	0.000	0.000	0.000
253	A	1494	GLY	0	-0.016	-0.015	67.700	0.000	0.000	0.000	0.000	0.000
254	A	1495	ASP	-1	-0.764	-0.887	64.726	0.036	0.036	0.000	0.000	0.000
255	A	1496	LYS	1	0.895	0.932	60.381	-0.043	-0.043	0.000	0.000	0.000
256	A	1497	ILE	0	0.060	0.035	56.050	0.000	0.000	0.000	0.000	0.000
257	A	1498	GLN	0	0.006	-0.014	59.816	-0.001	-0.001	0.000	0.000	0.000
258	A	1499	GLY	0	0.015	0.019	58.317	0.000	0.000	0.000	0.000	0.000
259	A	1500	ALA	0	0.008	-0.002	52.911	0.001	0.001	0.000	0.000	0.000
260	A	1502	LYS	1	0.921	0.943	53.470	-0.050	-0.050	0.000	0.000	0.000
261	A	1503	ARG	1	0.936	0.959	52.259	-0.064	-0.064	0.000	0.000	0.000
262	A	1504	LYS	1	0.912	0.949	47.408	-0.076	-0.076	0.000	0.000	0.000
263	A	1505	CYS	0	-0.063	-0.009	48.955	0.003	0.003	0.000	0.000	0.000
264	A	1506	GLU	-1	-0.790	-0.879	50.682	0.053	0.053	0.000	0.000	0.000
265	A	1507	LYN	0	-0.037	0.002	46.674	0.000	0.000	0.000	0.000	0.000
266	A	1508	TYR	0	0.022	0.022	43.951	0.003	0.003	0.000	0.000	0.000
267	A	1509	LYS	1	0.879	0.937	47.310	-0.050	-0.050	0.000	0.000	0.000
268	A	1510	LYS	1	0.787	0.875	47.217	-0.075	-0.075	0.000	0.000	0.000
269	A	1511	TYR	0	-0.017	-0.042	38.617	-0.003	-0.003	0.000	0.000	0.000
270	A	1512	ILE	0	0.010	0.006	44.495	0.001	0.001	0.000	0.000	0.000
271	A	1513	SER	0	-0.061	-0.051	46.449	-0.002	-0.002	0.000	0.000	0.000
272	A	1514	GLU	-1	-0.901	-0.908	44.574	0.074	0.074	0.000	0.000	0.000
273	A	1515	LYS	1	0.910	0.948	37.319	-0.098	-0.098	0.000	0.000	0.000
274	A	1516	LYS	1	0.795	0.871	42.979	-0.045	-0.045	0.000	0.000	0.000
275	A	1517	GLN	0	-0.067	-0.029	44.411	-0.004	-0.004	0.000	0.000	0.000
276	A	1518	GLU	-1	-0.778	-0.903	38.940	0.085	0.085	0.000	0.000	0.000
277	A	1519	TRP	0	0.028	0.027	39.489	0.001	0.001	0.000	0.000	0.000
278	A	1520	ASP	-1	-0.803	-0.887	42.118	0.045	0.045	0.000	0.000	0.000
279	A	1521	LYS	1	0.833	0.934	41.978	-0.055	-0.055	0.000	0.000	0.000
280	A	1522	GLN	0	0.007	-0.035	36.215	0.000	0.000	0.000	0.000	0.000
281	A	1523	LYS	1	0.884	0.932	39.594	-0.038	-0.038	0.000	0.000	0.000
282	A	1524	THR	0	-0.004	-0.009	41.946	-0.004	-0.004	0.000	0.000	0.000
283	A	1525	LYS	1	0.900	0.962	36.152	-0.047	-0.047	0.000	0.000	0.000
284	A	1526	TYR	0	-0.040	-0.021	34.861	-0.003	-0.003	0.000	0.000	0.000
285	A	1527	GLU	-1	-0.711	-0.853	39.011	0.032	0.032	0.000	0.000	0.000
286	A	1528	ASN	0	-0.094	-0.038	41.708	-0.006	-0.006	0.000	0.000	0.000
287	A	1529	LYS	1	0.802	0.885	34.001	-0.028	-0.028	0.000	0.000	0.000
288	A	1530	TYR	0	-0.102	-0.068	33.162	-0.005	-0.005	0.000	0.000	0.000
289	A	1531	VAL	0	0.079	0.046	39.270	0.002	0.002	0.000	0.000	0.000
290	A	1532	GLY	0	-0.039	-0.016	41.666	-0.002	-0.002	0.000	0.000	0.000
291	A	1533	LYS	1	0.898	0.951	33.468	-0.028	-0.028	0.000	0.000	0.000
292	A	1534	SER	0	0.043	0.034	40.351	0.002	0.002	0.000	0.000	0.000
293	A	1535	ALA	0	-0.011	-0.022	38.705	0.002	0.002	0.000	0.000	0.000
294	A	1536	SER	0	-0.028	-0.049	38.153	0.006	0.006	0.000	0.000	0.000
295	A	1537	ASP	-1	-0.794	-0.867	38.300	0.040	0.040	0.000	0.000	0.000
296	A	1538	LEU	0	-0.047	-0.010	32.163	0.003	0.003	0.000	0.000	0.000
297	A	1539	LEU	0	-0.056	-0.012	33.484	0.008	0.008	0.000	0.000	0.000
298	A	1540	LYS	1	0.852	0.913	34.346	-0.048	-0.048	0.000	0.000	0.000
299	A	1541	GLU	-1	-1.022	-0.983	33.187	0.044	0.044	0.000	0.000	0.000
300	A	1542	ASN	0	-0.036	-0.040	29.088	0.009	0.009	0.000	0.000	0.000
301	A	1543	TYR	0	0.048	0.021	27.265	0.008	0.008	0.000	0.000	0.000
302	A	1544	PRO	0	0.053	0.029	30.621	-0.008	-0.008	0.000	0.000	0.000
303	A	1545	GLU	-1	-0.808	-0.906	31.202	0.132	0.132	0.000	0.000	0.000
304	A	1547	ILE	0	0.008	0.013	36.548	-0.008	-0.008	0.000	0.000	0.000
305	A	1548	SER	0	0.038	0.027	39.222	-0.004	-0.004	0.000	0.000	0.000
306	A	1549	ALA	0	-0.014	0.010	40.417	-0.002	-0.002	0.000	0.000	0.000
307	A	1550	ASN	0	0.040	0.011	42.283	-0.003	-0.003	0.000	0.000	0.000
308	A	1551	PHE	0	0.035	0.002	38.498	0.000	0.000	0.000	0.000	0.000
309	A	1552	ASP	-1	-0.757	-0.809	44.596	0.036	0.036	0.000	0.000	0.000
310	A	1553	PHE	0	-0.017	0.005	47.985	-0.001	-0.001	0.000	0.000	0.000
311	A	1554	ILE	0	-0.070	-0.030	43.615	0.000	0.000	0.000	0.000	0.000
312	A	1555	PHE	0	-0.053	-0.039	42.453	0.000	0.000	0.000	0.000	0.000
313	A	1556	ASN	0	0.038	0.018	48.068	-0.004	-0.004	0.000	0.000	0.000
314	A	1557	ASP	-1	-0.808	-0.930	51.294	0.041	0.041	0.000	0.000	0.000
315	A	1558	ASN	0	-0.021	-0.006	53.997	-0.001	-0.001	0.000	0.000	0.000
316	A	1559	ILE	0	-0.003	-0.007	57.017	0.002	0.002	0.000	0.000	0.000
317	A	1560	GLU	-1	-0.804	-0.912	59.348	0.028	0.028	0.000	0.000	0.000
318	A	1561	TYR	0	0.023	0.010	54.711	0.000	0.000	0.000	0.000	0.000
319	A	1562	LYS	1	0.870	0.955	53.326	-0.039	-0.039	0.000	0.000	0.000
320	A	1563	THR	0	-0.103	-0.040	56.474	0.001	0.001	0.000	0.000	0.000
321	A	1564	TYR	0	-0.012	-0.015	58.883	0.000	0.000	0.000	0.000	0.000
322	A	1565	TYR	0	0.000	0.002	54.484	0.001	0.001	0.000	0.000	0.000
323	A	1566	PRO	0	-0.016	0.009	54.836	0.002	0.002	0.000	0.000	0.000
324	A	1567	TYR	0	-0.027	-0.051	51.439	0.001	0.001	0.000	0.000	0.000
325	A	1568	GLY	0	0.047	0.022	50.321	0.003	0.003	0.000	0.000	0.000
326	A	1569	ASP	-1	-0.769	-0.863	45.435	0.062	0.062	0.000	0.000	0.000
327	A	1570	TYR	0	0.009	-0.041	43.462	-0.001	-0.001	0.000	0.000	0.000
328	A	1571	SER	0	-0.059	-0.045	50.086	0.000	0.000	0.000	0.000	0.000
329	A	1572	SER	0	0.026	-0.001	53.064	0.000	0.000	0.000	0.000	0.000
330	A	1573	ILE	0	0.042	0.041	49.855	-0.001	-0.001	0.000	0.000	0.000
331	A	1575	SER	0	-0.006	-0.009	54.925	-0.001	-0.001	0.000	0.000	0.000
332	A	1577	GLU	-1	-0.888	-0.942	61.367	0.040	0.040	0.000	0.000	0.000
333	A	1578	GLN	0	-0.051	-0.025	61.968	0.000	0.000	0.000	0.000	0.000
334	A	1579	VAL	0	-0.014	0.003	59.041	-0.001	-0.001	0.000	0.000	0.000
335	A	1580	LYS	1	0.806	0.887	62.375	-0.028	-0.028	0.000	0.000	0.000
336	A	1581	TYR	0	-0.053	-0.040	65.487	0.000	0.000	0.000	0.000	0.000
337	A	1582	TYR	0	-0.010	-0.022	66.977	-0.001	-0.001	0.000	0.000	0.000
338	A	1583	LYS	1	0.926	0.967	69.800	-0.022	-0.022	0.000	0.000	0.000
339	A	1584	TYR	0	0.071	0.031	72.977	0.000	0.000	0.000	0.000	0.000
340	A	1585	ASN	0	-0.043	-0.025	75.276	0.001	0.001	0.000	0.000	0.000
341	A	1586	ASN	0	-0.037	0.003	74.339	0.000	0.000	0.000	0.000	0.000
342	A	1587	ALA	0	0.040	0.010	76.899	0.000	0.000	0.000	0.000	0.000
343	A	1588	GLU	-1	-0.820	-0.888	75.508	0.026	0.026	0.000	0.000	0.000
344	A	1589	LYS	1	0.849	0.895	70.742	-0.027	-0.027	0.000	0.000	0.000
345	A	1590	LYS	1	0.859	0.944	72.298	-0.021	-0.021	0.000	0.000	0.000
346	A	1591	ASN	0	0.010	-0.002	67.195	0.002	0.002	0.000	0.000	0.000
347	A	1592	ASN	0	0.022	0.028	64.525	-0.001	-0.001	0.000	0.000	0.000
348	A	1593	LYS	1	0.882	0.972	64.888	-0.020	-0.020	0.000	0.000	0.000
349	A	1594	LEU	0	-0.068	-0.053	60.630	-0.001	-0.001	0.000	0.000	0.000
350	A	1595	LEU	0	-0.012	-0.018	61.879	0.001	0.001	0.000	0.000	0.000
351	A	1596	CYS	0	-0.060	-0.012	56.990	0.002	0.002	0.000	0.000	0.000
352	A	1597	TYR	0	-0.051	-0.052	52.219	0.000	0.000	0.000	0.000	0.000
353	A	1598	GLU	-1	-0.931	-0.971	58.917	0.020	0.020	0.000	0.000	0.000
354	A	1599	LYS	1	0.789	0.894	60.230	-0.020	-0.020	0.000	0.000	0.000
355	A	1600	ASP	-1	-0.795	-0.894	57.966	0.014	0.014	0.000	0.000	0.000
356	A	1601	ASN	0	-0.035	-0.018	60.420	0.000	0.000	0.000	0.000	0.000
357	A	1602	ASP	-1	-0.964	-0.973	60.216	0.009	0.009	0.000	0.000	0.000
358	A	1603	MET	0	-0.050	0.015	55.297	-0.001	-0.001	0.000	0.000	0.000
359	A	1604	THR	0	-0.030	-0.015	53.202	-0.001	-0.001	0.000	0.000	0.000
360	A	1605	TRP	0	-0.022	-0.024	54.556	0.001	0.001	0.000	0.000	0.000
361	A	1606	SER	0	0.016	0.020	48.983	-0.001	-0.001	0.000	0.000	0.000
362	A	1607	LYS	1	0.873	0.924	43.997	0.001	0.001	0.000	0.000	0.000
363	A	1608	LYN	0	-0.002	0.018	41.282	-0.001	-0.001	0.000	0.000	0.000
364	A	1609	TYR	0	-0.021	-0.059	42.601	0.000	0.000	0.000	0.000	0.000
365	A	1610	ILE	0	0.000	0.014	44.528	0.001	0.001	0.000	0.000	0.000
366	A	1611	LYS	1	0.793	0.888	44.255	-0.015	-0.015	0.000	0.000	0.000
367	A	1612	LYS	1	0.887	0.932	39.793	-0.028	-0.028	0.000	0.000	0.000
368	A	1613	LEU	0	0.018	-0.001	40.804	-0.003	-0.003	0.000	0.000	0.000
369	A	1614	GLU	-1	-0.798	-0.876	44.537	0.017	0.017	0.000	0.000	0.000
370	A	1615	ASN	0	-0.035	-0.033	46.115	-0.004	-0.004	0.000	0.000	0.000
371	A	1616	GLY	0	0.063	0.023	44.437	0.000	0.000	0.000	0.000	0.000
372	A	1617	ARG	1	0.916	0.961	44.966	0.005	0.005	0.000	0.000	0.000
373	A	1618	SER	0	0.015	0.024	43.449	-0.001	-0.001	0.000	0.000	0.000
374	A	1619	LEU	0	0.033	0.022	45.359	0.000	0.000	0.000	0.000	0.000
375	A	1620	GLU	-1	-0.838	-0.905	43.901	-0.002	-0.002	0.000	0.000	0.000
376	A	1621	GLY	0	-0.014	-0.004	46.626	-0.002	-0.002	0.000	0.000	0.000
377	A	1622	VAL	0	-0.032	-0.027	49.823	0.000	0.000	0.000	0.000	0.000
378	A	1623	TYR	0	-0.013	-0.017	50.029	0.001	0.001	0.000	0.000	0.000
379	A	1624	VAL	0	-0.015	-0.011	50.436	0.000	0.000	0.000	0.000	0.000
380	A	1625	PRO	0	0.030	0.019	53.416	0.000	0.000	0.000	0.000	0.000
381	A	1626	PRO	0	0.074	0.022	56.086	0.002	0.002	0.000	0.000	0.000
382	A	1627	ARG	1	0.801	0.867	57.336	-0.012	-0.012	0.000	0.000	0.000
383	A	1628	ARG	1	0.808	0.926	51.678	-0.020	-0.020	0.000	0.000	0.000
384	A	1629	GLN	0	-0.032	-0.054	52.180	0.001	0.001	0.000	0.000	0.000
385	A	1630	GLN	0	-0.039	-0.015	54.332	0.003	0.003	0.000	0.000	0.000
386	A	1631	LEU	0	0.032	0.026	52.596	-0.001	-0.001	0.000	0.000	0.000
387	A	1633	LEU	0	-0.002	-0.014	52.757	0.001	0.001	0.000	0.000	0.000
388	A	1634	TYR	0	0.023	-0.003	53.244	0.001	0.001	0.000	0.000	0.000
389	A	1635	GLU	-1	-0.750	-0.874	53.919	0.037	0.037	0.000	0.000	0.000
390	A	1636	LEU	0	-0.010	-0.013	54.173	0.001	0.001	0.000	0.000	0.000
391	A	1637	PHE	0	0.008	0.022	45.307	0.001	0.001	0.000	0.000	0.000
392	A	1638	PRO	0	0.037	0.018	50.333	0.002	0.002	0.000	0.000	0.000
393	A	1639	ILE	0	-0.031	0.005	51.666	0.003	0.003	0.000	0.000	0.000
394	A	1640	ILE	0	-0.006	-0.002	48.544	0.001	0.001	0.000	0.000	0.000
395	A	1641	ILE	0	-0.009	0.010	46.454	0.002	0.002	0.000	0.000	0.000
396	A	1642	LYS	1	0.834	0.932	48.450	-0.043	-0.043	0.000	0.000	0.000
397	A	1643	ASN	0	-0.055	-0.036	50.575	0.003	0.003	0.000	0.000	0.000
398	A	1644	GLU	-1	-0.872	-0.928	44.799	0.072	0.072	0.000	0.000	0.000
399	A	1645	GLU	-1	-0.891	-0.952	48.086	0.053	0.053	0.000	0.000	0.000
400	A	1646	GLY	0	0.023	0.004	49.836	-0.002	-0.002	0.000	0.000	0.000
401	A	1647	MET	0	-0.023	-0.008	51.700	-0.002	-0.002	0.000	0.000	0.000
402	A	1648	GLU	-1	-0.912	-0.971	54.867	0.033	0.033	0.000	0.000	0.000
403	A	1649	LYS	1	0.954	0.955	56.783	-0.040	-0.040	0.000	0.000	0.000
404	A	1650	ALA	0	0.009	0.019	53.374	-0.001	-0.001	0.000	0.000	0.000
405	A	1651	LYS	1	0.888	0.956	54.787	-0.039	-0.039	0.000	0.000	0.000
406	A	1652	GLU	-1	-0.900	-0.949	57.513	0.034	0.034	0.000	0.000	0.000
407	A	1653	GLU	-1	-0.827	-0.924	57.076	0.041	0.041	0.000	0.000	0.000
408	A	1654	LEU	0	-0.034	0.010	54.370	-0.001	-0.001	0.000	0.000	0.000
409	A	1655	LEU	0	0.069	0.032	57.878	-0.001	-0.001	0.000	0.000	0.000
410	A	1656	GLU	-1	-0.787	-0.875	61.382	0.026	0.026	0.000	0.000	0.000
411	A	1657	THR	0	0.000	-0.028	57.383	-0.001	-0.001	0.000	0.000	0.000
412	A	1658	LEU	0	-0.015	-0.006	58.721	-0.001	-0.001	0.000	0.000	0.000
413	A	1659	GLN	0	0.023	0.021	60.851	-0.002	-0.002	0.000	0.000	0.000
414	A	1660	ILE	0	0.018	0.019	62.344	-0.001	-0.001	0.000	0.000	0.000
415	A	1661	VAL	0	-0.045	-0.014	58.068	-0.001	-0.001	0.000	0.000	0.000
416	A	1662	ALA	0	0.005	-0.002	61.391	-0.001	-0.001	0.000	0.000	0.000
417	A	1663	GLU	-1	-0.791	-0.870	63.969	0.021	0.021	0.000	0.000	0.000
418	A	1664	ARG	1	0.832	0.884	60.063	-0.031	-0.031	0.000	0.000	0.000
419	A	1665	GLU	-1	-0.773	-0.856	61.476	0.019	0.019	0.000	0.000	0.000
420	A	1666	ALA	0	0.018	0.010	63.891	-0.001	-0.001	0.000	0.000	0.000
421	A	1667	TYR	0	-0.120	-0.086	67.387	-0.001	-0.001	0.000	0.000	0.000
422	A	1668	TYR	0	0.021	-0.016	64.305	-0.001	-0.001	0.000	0.000	0.000
423	A	1669	LEU	0	-0.024	-0.001	63.436	-0.001	-0.001	0.000	0.000	0.000
424	A	1670	TRP	0	0.025	0.011	66.942	-0.001	-0.001	0.000	0.000	0.000
425	A	1671	LYS	1	0.912	0.960	69.131	-0.018	-0.018	0.000	0.000	0.000
426	A	1672	GLN	0	-0.010	0.008	62.631	0.000	0.000	0.000	0.000	0.000
427	A	1673	TYR	0	0.014	-0.020	64.426	-0.001	-0.001	0.000	0.000	0.000
428	A	1674	ASN	0	-0.012	0.004	70.009	-0.001	-0.001	0.000	0.000	0.000
429	A	1675	PRO	0	-0.019	-0.018	71.611	-0.001	-0.001	0.000	0.000	0.000
430	A	1676	THR	0	-0.030	-0.002	69.107	-0.001	-0.001	0.000	0.000	0.000
431	A	1677	GLY	0	-0.054	-0.027	72.057	-0.001	-0.001	0.000	0.000	0.000
432	A	1678	LYS	1	0.856	0.929	72.765	-0.006	-0.006	0.000	0.000	0.000
433	A	1679	GLY	0	0.047	0.035	77.770	0.000	0.000	0.000	0.000	0.000
434	A	1680	ILE	0	0.086	0.032	79.092	0.000	0.000	0.000	0.000	0.000
435	A	1681	ASP	-1	-0.882	-0.948	79.472	0.008	0.008	0.000	0.000	0.000
436	A	1682	ASP	-1	-0.886	-0.944	76.768	0.006	0.006	0.000	0.000	0.000
437	A	1683	ALA	0	0.018	0.023	75.345	0.000	0.000	0.000	0.000	0.000
438	A	1684	ASN	0	0.069	0.024	74.214	0.000	0.000	0.000	0.000	0.000
439	A	1685	LYS	1	0.785	0.877	74.393	-0.008	-0.008	0.000	0.000	0.000
440	A	1686	LYS	1	0.901	0.936	70.865	-0.005	-0.005	0.000	0.000	0.000
441	A	1687	ALA	0	0.008	0.016	70.147	0.000	0.000	0.000	0.000	0.000
442	A	1688	CYS	0	-0.120	-0.052	69.956	0.001	0.001	0.000	0.000	0.000
443	A	1689	CYS	0	-0.063	-0.027	68.496	0.000	0.000	0.000	0.000	0.000
444	A	1690	ALA	0	0.048	0.045	65.439	0.000	0.000	0.000	0.000	0.000
445	A	1691	ILE	0	-0.006	-0.002	64.824	0.001	0.001	0.000	0.000	0.000
446	A	1692	ARG	1	0.866	0.926	65.833	-0.010	-0.010	0.000	0.000	0.000
447	A	1693	GLY	0	0.000	0.010	63.654	0.000	0.000	0.000	0.000	0.000
448	A	1694	SER	0	0.028	-0.024	61.089	0.000	0.000	0.000	0.000	0.000
449	A	1695	PHE	0	0.012	0.013	61.378	0.001	0.001	0.000	0.000	0.000
450	A	1696	TYR	0	-0.008	-0.032	62.125	0.000	0.000	0.000	0.000	0.000
451	A	1697	ASP	-1	-0.759	-0.848	57.620	0.014	0.014	0.000	0.000	0.000
452	A	1698	LEU	0	0.006	-0.003	57.262	0.001	0.001	0.000	0.000	0.000
453	A	1699	GLU	-1	-0.760	-0.869	58.115	0.016	0.016	0.000	0.000	0.000
454	A	1700	ASP	-1	-0.817	-0.909	55.984	0.015	0.015	0.000	0.000	0.000
455	A	1701	ILE	0	-0.037	-0.018	52.766	0.001	0.001	0.000	0.000	0.000
456	A	1702	ILE	0	0.017	0.016	53.372	0.002	0.002	0.000	0.000	0.000
457	A	1703	LYS	1	0.835	0.915	54.713	-0.015	-0.015	0.000	0.000	0.000
458	A	1704	GLY	0	0.047	0.024	51.915	0.000	0.000	0.000	0.000	0.000
459	A	1705	ASN	0	-0.111	-0.061	51.324	0.000	0.000	0.000	0.000	0.000
460	A	1706	ASP	-1	-0.814	-0.889	51.999	0.018	0.018	0.000	0.000	0.000
461	A	1707	LEU	0	-0.042	-0.031	49.979	0.000	0.000	0.000	0.000	0.000
462	A	1708	VAL	0	-0.021	-0.014	48.173	-0.001	-0.001	0.000	0.000	0.000
463	A	1709	HIS	0	0.032	0.051	44.860	0.002	0.002	0.000	0.000	0.000
464	A	1710	ASP	-1	-0.733	-0.878	44.934	0.030	0.030	0.000	0.000	0.000
465	A	1711	GLU	-1	-0.884	-0.935	44.616	0.043	0.043	0.000	0.000	0.000
466	A	1712	TYR	0	-0.077	-0.070	46.160	0.004	0.004	0.000	0.000	0.000
467	A	1713	THR	0	0.017	-0.038	48.047	0.002	0.002	0.000	0.000	0.000
468	A	1714	LYS	1	0.926	0.980	39.236	-0.047	-0.047	0.000	0.000	0.000
469	A	1715	TYR	0	0.012	0.001	42.860	0.000	0.000	0.000	0.000	0.000
470	A	1716	ILE	0	0.057	0.029	45.272	0.001	0.001	0.000	0.000	0.000
471	A	1717	ASP	-1	-0.821	-0.892	46.658	0.030	0.030	0.000	0.000	0.000
472	A	1718	SER	0	-0.057	-0.038	43.233	0.001	0.001	0.000	0.000	0.000
473	A	1719	LYS	1	0.869	0.929	45.188	-0.056	-0.056	0.000	0.000	0.000
474	A	1720	LEU	0	-0.050	-0.005	47.411	0.000	0.000	0.000	0.000	0.000
475	A	1721	ASN	0	0.020	0.003	46.108	-0.003	-0.003	0.000	0.000	0.000
476	A	1722	GLU	-1	-0.877	-0.908	44.669	0.059	0.059	0.000	0.000	0.000
477	A	1723	ILE	0	-0.043	-0.030	47.368	0.000	0.000	0.000	0.000	0.000
478	A	1724	PHE	0	-0.064	-0.043	51.014	-0.001	-0.001	0.000	0.000	0.000
479	A	1725	GLY	0	0.024	0.027	49.638	-0.002	-0.002	0.000	0.000	0.000
480	A	1726	SER	0	-0.040	-0.034	47.943	0.002	0.002	0.000	0.000	0.000
481	A	1727	SER	0	-0.010	-0.024	43.097	0.001	0.001	0.000	0.000	0.000
482	A	1728	ASP	-1	-0.938	-0.941	45.261	0.036	0.036	0.000	0.000	0.000
483	A	1729	THR	0	-0.020	0.001	47.771	-0.003	-0.003	0.000	0.000	0.000
484	A	1730	ASN	0	0.011	0.003	46.627	-0.001	-0.001	0.000	0.000	0.000
485	A	1731	ASP	-1	-0.880	-0.953	46.530	0.024	0.024	0.000	0.000	0.000
486	A	1732	ILE	0	-0.028	-0.013	48.442	-0.001	-0.001	0.000	0.000	0.000
487	A	1733	ASP	-1	-0.862	-0.940	51.657	0.023	0.023	0.000	0.000	0.000
488	A	1734	THR	0	0.004	0.011	49.015	0.001	0.001	0.000	0.000	0.000
489	A	1735	LYS	1	0.852	0.923	49.047	-0.023	-0.023	0.000	0.000	0.000
490	A	1736	ARG	1	0.827	0.868	53.292	-0.019	-0.019	0.000	0.000	0.000
491	A	1737	ALA	0	0.041	0.045	54.207	0.000	0.000	0.000	0.000	0.000
492	A	1738	ARG	1	0.738	0.859	49.581	-0.029	-0.029	0.000	0.000	0.000
493	A	1739	THR	0	-0.026	-0.037	56.194	-0.001	-0.001	0.000	0.000	0.000
494	A	1740	ASP	-1	-0.836	-0.879	58.913	0.018	0.018	0.000	0.000	0.000
495	A	1741	TRP	0	0.017	0.005	58.329	-0.001	-0.001	0.000	0.000	0.000
496	A	1742	TRP	0	-0.010	-0.008	60.128	0.000	0.000	0.000	0.000	0.000
497	A	1743	GLU	-1	-0.841	-0.930	61.918	0.015	0.015	0.000	0.000	0.000
498	A	1744	ASN	0	-0.081	-0.034	63.881	0.000	0.000	0.000	0.000	0.000
499	A	1745	GLU	-1	-0.857	-0.953	65.764	0.025	0.025	0.000	0.000	0.000
500	A	1746	ALA	0	-0.004	0.026	67.154	0.000	0.000	0.000	0.000	0.000
501	A	1747	ILE	0	0.009	-0.020	68.104	-0.001	-0.001	0.000	0.000	0.000
502	A	1748	THR	0	-0.022	0.001	71.253	-0.001	-0.001	0.000	0.000	0.000
503	A	1749	ASN	0	-0.023	-0.009	74.907	0.000	0.000	0.000	0.000	0.000
504	A	1750	GLY	0	0.045	0.014	75.222	0.000	0.000	0.000	0.000	0.000
505	A	1751	PRO	0	-0.004	0.004	71.150	-0.001	-0.001	0.000	0.000	0.000
506	A	1752	ASP	-1	-0.786	-0.865	73.091	0.019	0.019	0.000	0.000	0.000
507	A	1753	ARG	1	0.852	0.907	73.709	-0.018	-0.018	0.000	0.000	0.000
508	A	1754	LYS	1	0.785	0.896	71.407	-0.019	-0.019	0.000	0.000	0.000
509	A	1755	THR	0	0.065	0.036	67.492	0.001	0.001	0.000	0.000	0.000
510	A	1756	ILE	0	0.041	0.029	61.911	0.000	0.000	0.000	0.000	0.000
511	A	1757	ARG	1	0.769	0.887	64.588	-0.015	-0.015	0.000	0.000	0.000
512	A	1758	GLN	0	-0.018	-0.043	65.778	0.000	0.000	0.000	0.000	0.000
513	A	1759	LEU	0	0.024	0.019	67.117	0.000	0.000	0.000	0.000	0.000
514	A	1760	VAL	0	0.018	0.006	62.946	0.000	0.000	0.000	0.000	0.000
515	A	1761	TRP	0	-0.031	-0.031	66.196	0.000	0.000	0.000	0.000	0.000
516	A	1762	ASP	-1	-0.862	-0.932	68.966	0.017	0.017	0.000	0.000	0.000
517	A	1763	ALA	0	-0.045	-0.028	67.337	0.000	0.000	0.000	0.000	0.000
518	A	1764	MET	0	-0.028	0.007	64.018	0.000	0.000	0.000	0.000	0.000
519	A	1765	GLN	0	-0.008	0.002	69.104	-0.001	-0.001	0.000	0.000	0.000
520	A	1766	SER	0	-0.021	-0.010	71.276	-0.001	-0.001	0.000	0.000	0.000
521	A	1767	GLY	0	0.049	0.033	69.874	0.000	0.000	0.000	0.000	0.000
522	A	1768	VAL	0	-0.001	-0.002	70.882	0.000	0.000	0.000	0.000	0.000
523	A	1769	ARG	1	0.842	0.930	73.122	-0.015	-0.015	0.000	0.000	0.000
524	A	1770	TYR	0	-0.013	-0.008	71.137	-0.001	-0.001	0.000	0.000	0.000
525	A	1771	ALA	0	0.023	0.015	72.197	0.000	0.000	0.000	0.000	0.000
526	A	1772	VAL	0	-0.085	-0.042	74.194	0.000	0.000	0.000	0.000	0.000
527	A	1773	GLU	-1	-0.888	-0.930	77.586	0.014	0.014	0.000	0.000	0.000
528	A	1774	GLU	-1	-0.836	-0.898	73.488	0.018	0.018	0.000	0.000	0.000
529	A	1775	LYS	1	0.724	0.855	75.048	-0.014	-0.014	0.000	0.000	0.000
530	A	1776	ASN	0	-0.054	-0.016	79.676	-0.001	-0.001	0.000	0.000	0.000
531	A	1777	GLU	-1	-0.810	-0.894	78.659	0.011	0.011	0.000	0.000	0.000
532	A	1778	ASN	0	0.024	-0.001	82.108	0.001	0.001	0.000	0.000	0.000
533	A	1779	PHE	0	0.031	-0.003	75.657	0.000	0.000	0.000	0.000	0.000
534	A	1780	PRO	0	-0.004	-0.001	76.603	-0.001	-0.001	0.000	0.000	0.000
535	A	1781	LEU	0	0.072	0.024	78.909	0.000	0.000	0.000	0.000	0.000
536	A	1783	MET	0	0.022	0.017	71.209	0.000	0.000	0.000	0.000	0.000
537	A	1784	GLY	0	-0.030	0.016	75.341	0.001	0.001	0.000	0.000	0.000
538	A	1785	VAL	0	-0.012	-0.015	75.321	-0.001	-0.001	0.000	0.000	0.000
539	A	1786	GLU	-1	-0.947	-0.956	74.938	0.014	0.014	0.000	0.000	0.000
540	A	1787	HIS	0	0.022	0.016	70.290	0.001	0.001	0.000	0.000	0.000
541	A	1788	ILE	0	0.018	0.015	68.191	-0.001	-0.001	0.000	0.000	0.000
542	A	1789	GLY	0	-0.017	-0.007	70.041	0.000	0.000	0.000	0.000	0.000
543	A	1790	ILE	0	0.048	0.018	65.419	0.001	0.001	0.000	0.000	0.000
544	A	1791	ALA	0	-0.011	0.005	62.731	-0.001	-0.001	0.000	0.000	0.000
545	A	1792	LYS	1	0.904	0.958	63.366	-0.005	-0.005	0.000	0.000	0.000
546	A	1793	PRO	0	0.033	0.010	58.477	0.001	0.001	0.000	0.000	0.000
547	A	1794	GLN	0	0.055	-0.007	54.456	-0.001	-0.001	0.000	0.000	0.000
548	A	1795	PHE	0	0.019	0.020	54.986	-0.001	-0.001	0.000	0.000	0.000
549	A	1796	ILE	0	-0.001	-0.010	56.825	-0.001	-0.001	0.000	0.000	0.000
550	A	1797	ARG	1	0.743	0.855	58.853	-0.013	-0.013	0.000	0.000	0.000
551	A	1798	TRP	0	0.064	-0.009	52.661	-0.001	-0.001	0.000	0.000	0.000
552	A	1799	LEU	0	-0.050	-0.021	58.593	-0.001	-0.001	0.000	0.000	0.000
553	A	1800	GLU	-1	-0.755	-0.850	60.217	0.003	0.003	0.000	0.000	0.000
554	A	1801	GLU	-1	-0.836	-0.904	60.820	0.010	0.010	0.000	0.000	0.000
555	A	1802	TRP	0	-0.063	-0.051	57.279	-0.001	-0.001	0.000	0.000	0.000
556	A	1803	THR	0	-0.037	-0.035	61.247	-0.001	-0.001	0.000	0.000	0.000
557	A	1804	ASN	0	0.042	0.005	64.243	-0.001	-0.001	0.000	0.000	0.000
558	A	1805	GLU	-1	-0.837	-0.888	61.165	0.005	0.005	0.000	0.000	0.000
559	A	1806	PHE	0	0.006	-0.006	62.428	-0.001	-0.001	0.000	0.000	0.000
560	A	1807	CYS	0	-0.027	-0.020	64.571	-0.001	-0.001	0.000	0.000	0.000
561	A	1808	GLU	-1	-0.804	-0.889	68.250	0.003	0.003	0.000	0.000	0.000
562	A	1809	LYS	1	0.961	0.968	61.938	-0.005	-0.005	0.000	0.000	0.000
563	A	1810	TYR	0	0.015	0.005	65.833	-0.001	-0.001	0.000	0.000	0.000
564	A	1811	THR	0	-0.062	-0.046	67.872	-0.001	-0.001	0.000	0.000	0.000
565	A	1812	LYS	1	0.920	0.980	68.470	-0.003	-0.003	0.000	0.000	0.000
566	A	1813	TYR	0	-0.007	-0.014	64.228	0.000	0.000	0.000	0.000	0.000
567	A	1814	PHE	0	0.008	0.002	68.988	0.000	0.000	0.000	0.000	0.000
568	A	1815	GLU	-1	-0.844	-0.916	70.539	-0.001	-0.001	0.000	0.000	0.000
569	A	1816	ASP	-1	-0.837	-0.927	71.724	0.001	0.001	0.000	0.000	0.000
570	A	1817	MET	0	-0.072	-0.028	69.423	0.000	0.000	0.000	0.000	0.000
571	A	1818	LYS	1	0.874	0.935	72.182	0.002	0.002	0.000	0.000	0.000
572	A	1819	SER	0	-0.019	-0.008	74.966	0.000	0.000	0.000	0.000	0.000
573	A	1820	LYS	1	0.878	0.940	71.988	0.001	0.001	0.000	0.000	0.000
574	A	1821	CYS	0	-0.013	0.014	71.389	0.000	0.000	0.000	0.000	0.000
575	A	1836	ILE	0	0.055	0.006	71.902	0.000	0.000	0.000	0.000	0.000
576	A	1837	GLU	-1	-0.752	-0.868	71.392	-0.001	-0.001	0.000	0.000	0.000
577	A	1839	LYS	1	0.958	0.980	66.067	0.009	0.009	0.000	0.000	0.000
578	A	1840	LYS	1	0.942	0.966	66.345	0.001	0.001	0.000	0.000	0.000
579	A	1841	ALA	0	0.017	0.028	66.547	0.001	0.001	0.000	0.000	0.000
580	A	1842	CYS	0	-0.028	-0.029	66.181	0.000	0.000	0.000	0.000	0.000
581	A	1843	ALA	0	-0.003	0.004	62.552	0.000	0.000	0.000	0.000	0.000
582	A	1844	ASN	0	-0.030	-0.020	61.941	0.001	0.001	0.000	0.000	0.000
583	A	1845	TYR	0	0.007	-0.001	62.814	0.000	0.000	0.000	0.000	0.000
584	A	1846	ALA	0	-0.001	-0.009	61.038	0.000	0.000	0.000	0.000	0.000
585	A	1847	ASN	0	-0.012	-0.002	57.513	-0.001	-0.001	0.000	0.000	0.000
586	A	1848	TRP	0	-0.006	0.009	58.124	0.000	0.000	0.000	0.000	0.000
587	A	1849	LEU	0	0.017	-0.008	59.154	0.000	0.000	0.000	0.000	0.000
588	A	1850	ASN	0	-0.017	-0.002	55.429	-0.001	-0.001	0.000	0.000	0.000
589	A	1851	PRO	0	0.038	0.009	53.843	-0.001	-0.001	0.000	0.000	0.000
590	A	1852	LYS	1	0.868	0.959	55.063	-0.002	-0.002	0.000	0.000	0.000
591	A	1853	ARG	1	0.911	0.976	56.204	0.010	0.010	0.000	0.000	0.000
592	A	1854	ILE	0	-0.037	-0.011	50.284	-0.001	-0.001	0.000	0.000	0.000
593	A	1855	GLU	-1	-0.789	-0.888	52.927	0.002	0.002	0.000	0.000	0.000
594	A	1856	TRP	0	0.015	0.010	54.507	0.000	0.000	0.000	0.000	0.000
595	A	1857	ASN	0	-0.020	0.016	52.351	0.000	0.000	0.000	0.000	0.000
596	A	1858	GLY	0	0.049	0.024	51.667	-0.001	-0.001	0.000	0.000	0.000
597	A	1859	MET	0	0.044	0.047	52.420	0.000	0.000	0.000	0.000	0.000
598	A	1860	SER	0	-0.045	-0.051	55.241	0.000	0.000	0.000	0.000	0.000
599	A	1861	ASN	0	-0.003	-0.022	52.192	-0.001	-0.001	0.000	0.000	0.000
600	A	1862	TYR	0	-0.008	0.011	49.913	-0.001	-0.001	0.000	0.000	0.000
601	A	1863	TYR	0	0.005	-0.008	53.526	0.000	0.000	0.000	0.000	0.000
602	A	1864	ASN	0	-0.045	-0.044	56.135	0.000	0.000	0.000	0.000	0.000
603	A	1865	LYS	1	0.820	0.932	46.975	0.008	0.008	0.000	0.000	0.000
604	A	1866	ILE	0	-0.034	-0.024	52.927	0.000	0.000	0.000	0.000	0.000
605	A	1867	TYR	0	-0.004	-0.008	55.028	0.001	0.001	0.000	0.000	0.000
606	A	1868	ARG	1	0.887	0.933	57.878	0.008	0.008	0.000	0.000	0.000
607	A	1869	LYS	1	0.913	0.975	53.032	0.013	0.013	0.000	0.000	0.000
608	A	1870	SER	0	0.036	0.029	53.629	0.001	0.001	0.000	0.000	0.000
609	A	1882	MET	0	-0.043	-0.018	58.767	0.000	0.000	0.000	0.000	0.000
610	A	1883	ILE	0	0.033	0.007	57.451	0.001	0.001	0.000	0.000	0.000
611	A	1884	MET	0	-0.013	-0.005	62.138	0.001	0.001	0.000	0.000	0.000
612	A	1885	ALA	0	0.077	0.059	62.477	0.001	0.001	0.000	0.000	0.000
613	A	1886	PRO	0	-0.011	-0.003	64.526	-0.001	-0.001	0.000	0.000	0.000
614	A	1887	THR	0	-0.002	-0.028	63.581	0.000	0.000	0.000	0.000	0.000
615	A	1888	VAL	0	0.033	0.018	59.762	0.001	0.001	0.000	0.000	0.000
616	A	1889	ILE	0	-0.002	0.010	62.879	0.001	0.001	0.000	0.000	0.000
617	A	1890	ASP	-1	-0.800	-0.909	65.900	-0.006	-0.006	0.000	0.000	0.000
618	A	1891	TYR	0	-0.044	-0.047	64.760	0.001	0.001	0.000	0.000	0.000
619	A	1892	LEU	0	0.052	0.002	62.806	0.001	0.001	0.000	0.000	0.000
620	A	1893	ASN	0	-0.019	-0.012	67.230	0.001	0.001	0.000	0.000	0.000
621	A	1894	LYS	1	0.836	0.946	70.550	0.004	0.004	0.000	0.000	0.000
622	A	1895	ARG	1	0.734	0.850	67.183	-0.003	-0.003	0.000	0.000	0.000
623	A	1896	CYS	0	-0.023	0.004	68.274	0.001	0.001	0.000	0.000	0.000
624	A	1897	HIS	0	-0.067	-0.019	71.380	0.000	0.000	0.000	0.000	0.000
625	A	1898	GLY	0	0.037	0.023	74.913	0.000	0.000	0.000	0.000	0.000
626	A	1899	GLU	-1	-0.896	-0.958	75.675	0.002	0.002	0.000	0.000	0.000
627	A	1900	ILE	0	-0.030	0.009	71.019	0.000	0.000	0.000	0.000	0.000
628	A	1901	ASN	0	-0.009	-0.019	74.579	0.001	0.001	0.000	0.000	0.000
629	A	1902	GLY	0	0.048	0.016	73.857	0.000	0.000	0.000	0.000	0.000
630	A	1903	ASN	0	0.034	-0.001	72.267	0.001	0.001	0.000	0.000	0.000
631	A	1904	TYR	0	0.008	0.014	65.159	-0.001	-0.001	0.000	0.000	0.000
632	A	1905	ILE	0	-0.005	0.003	70.579	-0.001	-0.001	0.000	0.000	0.000
633	A	1908	SER	0	0.018	0.027	69.973	0.000	0.000	0.000	0.000	0.000
634	A	1910	LYS	1	0.916	0.972	72.375	0.000	0.000	0.000	0.000	0.000
635	A	1911	ASN	0	-0.002	-0.003	72.002	0.000	0.000	0.000	0.000	0.000
636	A	1912	ILE	0	0.028	0.026	71.645	0.000	0.000	0.000	0.000	0.000
637	A	1913	GLY	0	0.097	0.029	67.898	-0.001	-0.001	0.000	0.000	0.000
638	A	1914	ALA	0	-0.053	-0.034	67.387	-0.001	-0.001	0.000	0.000	0.000
639	A	1915	TYR	0	0.007	0.007	68.998	-0.001	-0.001	0.000	0.000	0.000
640	A	1916	GLN	0	0.025	0.016	62.605	0.000	0.000	0.000	0.000	0.000
641	A	1917	THR	0	0.029	0.012	61.940	0.000	0.000	0.000	0.000	0.000
642	A	1918	THR	0	-0.007	0.009	62.486	-0.001	-0.001	0.000	0.000	0.000
643	A	1919	SER	0	-0.036	-0.007	64.168	-0.001	-0.001	0.000	0.000	0.000
644	A	1920	GLY	0	0.007	-0.005	60.907	0.000	0.000	0.000	0.000	0.000
645	A	1921	THR	0	-0.068	-0.058	58.235	-0.001	-0.001	0.000	0.000	0.000
646	A	1922	VAL	0	0.003	0.017	57.016	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1218:SER)