FMO DATABASE

FMODB ID: Z2MMN

Calculation Name: 2YIN-A-Xray316

Preferred Name: Dedicator of cytokinesis protein 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2YIN

Chain ID: A

ChEMBL ID: CHEMBL4105810

UniProt ID: Q92608

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	415
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7341927.762594
FMO2-HF: Nuclear repulsion	7168231.95637
FMO2-HF: Total energy	-173695.806225
FMO2-MP2: Total energy	-174196.348026

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:1195:ACE )

Summations of interaction energy for fragment #1(A:1195:ACE )

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.
4.901	2.993	8.782	-4.624	-2.25	-0.016

Interaction energy analysis for fragmet #1(A:1195:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.079 / q_NPA : 0.019

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	1197	LYS	1	1.011	1.018	3.737	0.133	1.416	-0.007	-0.586	-0.690	0.000
4	A	1198	ASP	-1	-0.789	-0.919	4.797	-0.370	-0.200	0.000	-0.009	-0.161	0.000
5	A	1199	ASN	0	-0.007	0.001	4.456	0.773	1.005	0.000	-0.060	-0.172	0.000
6	A	1200	ARG	1	0.951	0.973	6.959	0.914	0.914	0.000	0.000	0.000	0.000
7	A	1201	MET	0	0.053	0.064	9.180	0.183	0.183	0.000	0.000	0.000	0.000
8	A	1202	SER	0	0.035	0.023	9.578	0.148	0.148	0.000	0.000	0.000	0.000
9	A	1203	CYS	0	-0.055	-0.017	11.155	0.123	0.123	0.000	0.000	0.000	0.000
10	A	1204	THR	0	-0.009	-0.061	12.893	0.087	0.087	0.000	0.000	0.000	0.000
11	A	1205	VAL	0	0.027	0.022	14.641	0.053	0.053	0.000	0.000	0.000	0.000
12	A	1206	ASN	0	-0.016	-0.001	14.054	0.069	0.069	0.000	0.000	0.000	0.000
13	A	1207	LEU	0	-0.018	-0.014	16.617	0.034	0.034	0.000	0.000	0.000	0.000
14	A	1208	LEU	0	-0.025	0.004	18.924	0.027	0.027	0.000	0.000	0.000	0.000
15	A	1209	ASN	0	-0.018	-0.031	19.556	0.034	0.034	0.000	0.000	0.000	0.000
16	A	1210	PHE	0	0.043	0.032	21.676	0.017	0.017	0.000	0.000	0.000	0.000
17	A	1211	TYR	0	-0.029	-0.033	21.303	0.018	0.018	0.000	0.000	0.000	0.000
18	A	1212	LYS	1	0.864	0.931	24.026	0.141	0.141	0.000	0.000	0.000	0.000
19	A	1213	ASP	-1	-0.862	-0.908	25.706	-0.120	-0.120	0.000	0.000	0.000	0.000
20	A	1214	ASN	0	-0.049	-0.032	27.728	0.004	0.004	0.000	0.000	0.000	0.000
21	A	1215	ASN	0	0.013	0.016	29.694	0.005	0.005	0.000	0.000	0.000	0.000
22	A	1216	ARG	1	0.879	0.964	27.495	0.112	0.112	0.000	0.000	0.000	0.000
23	A	1217	GLU	-1	-0.849	-0.962	27.860	-0.087	-0.087	0.000	0.000	0.000	0.000
24	A	1218	GLU	-1	-0.888	-0.937	28.509	-0.093	-0.093	0.000	0.000	0.000	0.000
25	A	1219	MET	0	-0.069	-0.046	24.702	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	1220	TYR	0	0.024	0.011	23.963	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	1221	ILE	0	0.097	0.035	23.812	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	1222	ARG	1	0.953	0.989	21.999	0.154	0.154	0.000	0.000	0.000	0.000
29	A	1223	TYR	0	-0.048	-0.055	17.645	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	1224	LEU	0	-0.004	0.038	19.602	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	1225	TYR	0	-0.016	-0.044	20.357	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	1226	LYS	1	0.903	0.964	17.301	0.203	0.203	0.000	0.000	0.000	0.000
33	A	1227	LEU	0	-0.008	-0.003	14.615	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	1228	ARG	1	0.923	0.949	15.961	0.087	0.087	0.000	0.000	0.000	0.000
35	A	1229	ASP	-1	-0.874	-0.938	17.609	-0.105	-0.105	0.000	0.000	0.000	0.000
36	A	1230	LEU	0	-0.044	-0.017	11.174	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	1231	HIS	0	-0.027	-0.020	13.076	0.027	0.027	0.000	0.000	0.000	0.000
38	A	1232	LEU	0	-0.039	-0.020	14.914	0.034	0.034	0.000	0.000	0.000	0.000
39	A	1233	ASP	-1	-0.922	-0.933	12.897	-0.114	-0.114	0.000	0.000	0.000	0.000
40	A	1234	CYS	0	-0.119	-0.063	10.413	0.033	0.033	0.000	0.000	0.000	0.000
41	A	1235	ASP	-1	-0.876	-0.930	12.877	0.072	0.072	0.000	0.000	0.000	0.000
42	A	1236	ASN	0	-0.139	-0.073	12.138	0.048	0.048	0.000	0.000	0.000	0.000
43	A	1237	TYR	0	0.078	0.014	16.387	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	1238	THR	0	0.016	0.016	20.052	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	1239	GLU	-1	-0.897	-0.955	15.630	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	1240	ALA	0	0.001	-0.012	18.677	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	1241	ALA	0	-0.033	-0.016	19.700	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	1242	TYR	0	-0.015	-0.034	21.372	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	1243	THR	0	-0.092	-0.030	18.427	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	1244	LEU	0	0.078	0.028	21.868	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	1245	LEU	0	-0.007	0.005	24.764	0.002	0.002	0.000	0.000	0.000	0.000
52	A	1246	LEU	0	-0.051	-0.021	22.321	0.000	0.000	0.000	0.000	0.000	0.000
53	A	1247	HIS	0	0.031	0.037	26.347	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	1248	THR	0	0.018	0.005	28.277	0.002	0.002	0.000	0.000	0.000	0.000
55	A	1249	TRP	0	0.005	0.017	29.929	0.005	0.005	0.000	0.000	0.000	0.000
56	A	1250	LEU	0	-0.039	-0.026	29.611	0.001	0.001	0.000	0.000	0.000	0.000
57	A	1251	LEU	0	-0.053	0.000	32.555	0.003	0.003	0.000	0.000	0.000	0.000
58	A	1252	LYS	1	0.818	0.879	35.248	0.042	0.042	0.000	0.000	0.000	0.000
59	A	1253	TRP	0	0.038	0.007	36.838	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	1254	SER	0	-0.059	-0.065	40.991	0.002	0.002	0.000	0.000	0.000	0.000
61	A	1255	ASP	-1	-0.849	-0.942	42.408	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	1256	GLU	-1	-0.702	-0.775	42.203	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	1257	NME	0	-0.082	-0.030	41.781	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	1270	ACE	0	-0.001	-0.012	39.762	0.000	0.000	0.000	0.000	0.000	0.000
65	A	1271	GLN	0	-0.026	-0.038	34.852	0.003	0.003	0.000	0.000	0.000	0.000
66	A	1272	THR	0	-0.058	-0.028	39.034	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	1273	HIS	0	0.047	0.011	37.947	0.000	0.000	0.000	0.000	0.000	0.000
68	A	1274	ARG	1	0.972	0.973	37.710	0.025	0.025	0.000	0.000	0.000	0.000
69	A	1275	GLN	0	0.088	0.084	38.629	0.000	0.000	0.000	0.000	0.000	0.000
70	A	1276	LEU	0	0.017	0.023	32.318	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	1277	LYS	1	0.843	0.924	33.925	0.040	0.040	0.000	0.000	0.000	0.000
72	A	1278	GLU	-1	-0.909	-0.953	34.141	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	1279	THR	0	-0.019	-0.015	33.274	0.000	0.000	0.000	0.000	0.000	0.000
74	A	1280	LEU	0	-0.013	-0.014	28.976	0.000	0.000	0.000	0.000	0.000	0.000
75	A	1281	TYR	0	-0.098	-0.112	29.927	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	1282	GLU	-1	-0.897	-0.934	31.494	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	1283	THR	0	-0.064	-0.052	26.946	0.002	0.002	0.000	0.000	0.000	0.000
78	A	1284	ILE	0	-0.052	-0.021	26.507	0.002	0.002	0.000	0.000	0.000	0.000
79	A	1285	ILE	0	-0.006	-0.005	27.304	0.004	0.004	0.000	0.000	0.000	0.000
80	A	1286	GLY	0	0.023	0.021	28.699	0.005	0.005	0.000	0.000	0.000	0.000
81	A	1287	TYR	0	-0.042	-0.022	23.354	0.001	0.001	0.000	0.000	0.000	0.000
82	A	1288	PHE	0	0.034	-0.001	24.218	0.007	0.007	0.000	0.000	0.000	0.000
83	A	1289	ASP	-1	-0.871	-0.923	26.219	0.009	0.009	0.000	0.000	0.000	0.000
84	A	1290	LYS	1	0.931	0.972	23.607	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	1291	GLY	0	-0.074	-0.050	22.508	0.007	0.007	0.000	0.000	0.000	0.000
86	A	1292	LYS	1	0.896	0.953	23.434	-0.035	-0.035	0.000	0.000	0.000	0.000
87	A	1293	MET	0	-0.056	-0.006	23.688	0.001	0.001	0.000	0.000	0.000	0.000
88	A	1294	TRP	0	0.071	0.014	27.192	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	1295	GLU	-1	-0.812	-0.897	30.110	0.001	0.001	0.000	0.000	0.000	0.000
90	A	1296	GLU	-1	-0.824	-0.908	27.267	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	1297	ALA	0	0.002	0.015	29.979	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	1298	ILE	0	0.015	0.003	31.309	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	1299	SER	0	-0.074	-0.038	32.393	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	1300	LEU	0	0.063	0.031	29.681	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	1301	CYS	0	-0.057	-0.026	34.129	0.000	0.000	0.000	0.000	0.000	0.000
96	A	1302	LYS	1	0.939	0.967	36.801	0.012	0.012	0.000	0.000	0.000	0.000
97	A	1303	GLU	-1	-0.816	-0.854	35.400	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	1304	LEU	0	-0.037	-0.015	35.559	0.000	0.000	0.000	0.000	0.000	0.000
99	A	1305	ALA	0	-0.003	-0.013	39.461	0.001	0.001	0.000	0.000	0.000	0.000
100	A	1306	GLU	-1	-0.917	-0.948	42.110	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	1307	GLN	0	0.063	0.039	41.172	0.000	0.000	0.000	0.000	0.000	0.000
102	A	1308	TYR	0	-0.046	-0.016	40.086	0.001	0.001	0.000	0.000	0.000	0.000
103	A	1309	GLU	-1	-0.924	-0.979	45.350	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	1310	MET	0	-0.083	-0.046	47.502	0.000	0.000	0.000	0.000	0.000	0.000
105	A	1311	GLU	-1	-0.926	-0.944	45.726	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	1312	ILE	0	-0.110	-0.061	44.400	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	1313	PHE	0	-0.063	-0.023	48.459	0.001	0.001	0.000	0.000	0.000	0.000
108	A	1314	ASP	-1	-0.797	-0.898	45.785	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	1315	TYR	0	0.012	-0.022	46.668	0.001	0.001	0.000	0.000	0.000	0.000
110	A	1316	GLU	-1	-0.914	-0.943	47.460	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	1317	LEU	0	0.034	0.032	41.779	0.001	0.001	0.000	0.000	0.000	0.000
112	A	1318	LEU	0	-0.043	0.004	42.814	0.000	0.000	0.000	0.000	0.000	0.000
113	A	1319	SER	0	-0.067	-0.058	44.122	0.001	0.001	0.000	0.000	0.000	0.000
114	A	1320	GLN	0	0.064	0.030	41.031	0.002	0.002	0.000	0.000	0.000	0.000
115	A	1321	ASN	0	-0.021	0.001	38.772	0.002	0.002	0.000	0.000	0.000	0.000
116	A	1322	LEU	0	0.014	-0.004	40.037	0.001	0.001	0.000	0.000	0.000	0.000
117	A	1323	ILE	0	-0.026	-0.005	40.737	0.002	0.002	0.000	0.000	0.000	0.000
118	A	1324	GLN	0	0.069	0.015	34.509	0.004	0.004	0.000	0.000	0.000	0.000
119	A	1325	GLN	0	-0.070	-0.049	37.304	0.002	0.002	0.000	0.000	0.000	0.000
120	A	1326	ALA	0	-0.004	0.004	38.619	0.001	0.001	0.000	0.000	0.000	0.000
121	A	1327	LYS	1	0.951	0.988	33.816	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	1328	PHE	0	-0.041	0.027	32.657	0.002	0.002	0.000	0.000	0.000	0.000
123	A	1329	TYR	0	0.012	-0.011	35.422	0.001	0.001	0.000	0.000	0.000	0.000
124	A	1330	GLU	-1	-0.880	-0.915	37.869	0.012	0.012	0.000	0.000	0.000	0.000
125	A	1331	SER	0	-0.045	-0.082	33.289	0.002	0.002	0.000	0.000	0.000	0.000
126	A	1332	ILE	0	-0.044	-0.016	33.216	0.003	0.003	0.000	0.000	0.000	0.000
127	A	1333	MET	0	-0.054	-0.036	34.680	0.002	0.002	0.000	0.000	0.000	0.000
128	A	1334	LYS	1	0.904	0.961	36.877	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	1335	ILE	0	-0.013	0.007	30.699	0.003	0.003	0.000	0.000	0.000	0.000
130	A	1336	LEU	0	-0.019	-0.003	31.484	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	1337	ARG	1	0.793	0.878	26.752	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	1338	PRO	0	-0.013	0.004	23.861	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	1339	LYS	1	0.932	0.970	24.132	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	1340	PRO	0	-0.016	0.004	20.237	0.009	0.009	0.000	0.000	0.000	0.000
135	A	1341	ASP	-1	-0.902	-0.950	19.207	0.084	0.084	0.000	0.000	0.000	0.000
136	A	1342	TYR	0	0.007	-0.025	18.366	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	1343	PHE	0	-0.023	-0.005	14.321	0.007	0.007	0.000	0.000	0.000	0.000
138	A	1344	ALA	0	0.023	0.016	16.275	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	1345	VAL	0	0.012	-0.018	11.639	0.023	0.023	0.000	0.000	0.000	0.000
140	A	1346	GLY	0	-0.014	-0.008	14.591	-0.038	-0.038	0.000	0.000	0.000	0.000
141	A	1347	TYR	0	-0.029	-0.010	8.840	0.036	0.036	0.000	0.000	0.000	0.000
142	A	1348	TYR	0	-0.006	-0.008	13.912	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	1349	GLY	0	0.106	0.068	15.707	0.016	0.016	0.000	0.000	0.000	0.000
144	A	1350	GLN	0	-0.039	-0.046	16.236	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	1351	GLY	0	-0.003	0.023	13.824	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	1352	PHE	0	-0.070	-0.041	9.572	-0.055	-0.055	0.000	0.000	0.000	0.000
147	A	1353	PRO	0	0.046	0.026	10.100	0.017	0.017	0.000	0.000	0.000	0.000
148	A	1354	SER	0	0.032	-0.012	13.143	0.027	0.027	0.000	0.000	0.000	0.000
149	A	1355	PHE	0	0.014	-0.011	8.871	0.063	0.063	0.000	0.000	0.000	0.000
150	A	1356	LEU	0	0.038	0.022	8.327	0.018	0.018	0.000	0.000	0.000	0.000
151	A	1357	ARG	1	0.895	0.986	13.077	0.173	0.173	0.000	0.000	0.000	0.000
152	A	1358	ASN	0	-0.018	-0.044	15.668	0.025	0.025	0.000	0.000	0.000	0.000
153	A	1359	LYS	1	0.878	0.972	15.751	0.178	0.178	0.000	0.000	0.000	0.000
154	A	1360	VAL	0	0.021	0.015	15.813	0.011	0.011	0.000	0.000	0.000	0.000
155	A	1361	PHE	0	0.001	0.013	13.860	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	1362	ILE	0	-0.016	0.004	15.929	0.032	0.032	0.000	0.000	0.000	0.000
157	A	1363	TYR	0	0.016	0.002	9.245	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	1364	ARG	1	0.885	0.937	14.975	0.007	0.007	0.000	0.000	0.000	0.000
159	A	1365	GLY	0	-0.021	-0.008	15.010	0.009	0.009	0.000	0.000	0.000	0.000
160	A	1366	LYS	1	0.878	0.919	12.843	-0.119	-0.119	0.000	0.000	0.000	0.000
161	A	1367	GLU	-1	-0.854	-0.942	16.314	0.063	0.063	0.000	0.000	0.000	0.000
162	A	1368	TYR	0	-0.039	-0.028	18.865	0.011	0.011	0.000	0.000	0.000	0.000
163	A	1369	GLU	-1	-0.854	-0.907	12.262	0.273	0.273	0.000	0.000	0.000	0.000
164	A	1370	ARG	1	0.975	0.991	16.979	-0.159	-0.159	0.000	0.000	0.000	0.000
165	A	1371	ARG	1	0.959	0.966	15.715	-0.129	-0.129	0.000	0.000	0.000	0.000
166	A	1372	GLU	-1	-0.900	-0.951	14.870	0.213	0.213	0.000	0.000	0.000	0.000
167	A	1373	ASP	-1	-0.850	-0.929	13.725	0.327	0.327	0.000	0.000	0.000	0.000
168	A	1374	PHE	0	-0.025	-0.001	10.902	0.114	0.114	0.000	0.000	0.000	0.000
169	A	1375	GLN	0	-0.016	-0.023	9.960	0.085	0.085	0.000	0.000	0.000	0.000
170	A	1376	MET	0	-0.010	0.006	10.465	0.081	0.081	0.000	0.000	0.000	0.000
171	A	1377	GLN	0	0.014	-0.005	6.851	0.298	0.298	0.000	0.000	0.000	0.000
172	A	1378	LEU	0	-0.017	-0.009	5.935	0.635	0.635	0.000	0.000	0.000	0.000
173	A	1379	MET	0	-0.027	-0.023	6.475	0.037	0.037	0.000	0.000	0.000	0.000
174	A	1380	THR	0	0.008	0.005	4.860	-0.141	-0.141	0.000	0.000	0.000	0.000
175	A	1381	GLN	0	-0.115	-0.036	2.057	1.848	-1.582	8.783	-4.192	-1.161	-0.015
176	A	1382	PHE	0	-0.065	-0.038	3.247	-1.075	-1.238	0.006	0.223	-0.066	-0.001
177	A	1383	PRO	0	0.034	0.022	6.196	-0.045	-0.045	0.000	0.000	0.000	0.000
178	A	1384	ASN	0	0.007	0.005	9.142	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	1385	ALA	0	-0.056	-0.017	9.984	-0.056	-0.056	0.000	0.000	0.000	0.000
180	A	1386	GLU	-1	-0.946	-0.961	11.618	0.149	0.149	0.000	0.000	0.000	0.000
181	A	1387	LYS	1	0.924	0.946	14.129	-0.219	-0.219	0.000	0.000	0.000	0.000
182	A	1388	MET	0	0.037	0.019	15.494	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	1389	ASN	0	-0.025	-0.025	18.602	0.022	0.022	0.000	0.000	0.000	0.000
184	A	1390	THR	0	-0.034	-0.007	21.530	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	1391	THR	0	0.024	0.007	21.445	0.002	0.002	0.000	0.000	0.000	0.000
186	A	1392	SER	0	-0.011	-0.011	22.975	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	1393	ALA	0	0.029	0.025	23.568	0.001	0.001	0.000	0.000	0.000	0.000
188	A	1394	PRO	0	-0.001	0.016	20.698	0.002	0.002	0.000	0.000	0.000	0.000
189	A	1395	GLY	0	0.044	0.016	23.558	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	1396	ASP	-1	-0.857	-0.945	24.344	-0.035	-0.035	0.000	0.000	0.000	0.000
191	A	1397	ASP	-1	-0.850	-0.917	24.885	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	1398	VAL	0	-0.026	-0.017	20.096	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	1399	LYS	1	0.856	0.934	20.648	0.027	0.027	0.000	0.000	0.000	0.000
194	A	1400	ASN	0	-0.115	-0.064	20.849	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	1401	ALA	0	0.007	0.032	20.394	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	1402	PRO	0	0.015	0.003	19.160	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	1403	GLY	0	0.009	0.005	16.002	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	1404	GLN	0	-0.017	-0.008	9.068	0.050	0.050	0.000	0.000	0.000	0.000
199	A	1405	TYR	0	0.052	0.025	13.791	0.035	0.035	0.000	0.000	0.000	0.000
200	A	1406	ILE	0	0.023	0.009	9.390	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	1407	GLN	0	-0.046	-0.020	13.855	0.017	0.017	0.000	0.000	0.000	0.000
202	A	1408	CYS	0	-0.011	-0.001	13.584	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	1409	PHE	0	-0.030	-0.015	16.075	0.008	0.008	0.000	0.000	0.000	0.000
204	A	1410	THR	0	0.019	0.007	19.007	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	1411	VAL	0	-0.045	-0.015	20.196	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	1412	GLN	0	0.031	-0.010	22.652	0.005	0.005	0.000	0.000	0.000	0.000
207	A	1413	PRO	0	-0.007	0.006	24.096	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	1414	VAL	0	-0.047	-0.017	26.005	0.002	0.002	0.000	0.000	0.000	0.000
209	A	1415	LEU	0	-0.026	-0.014	29.323	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	1416	ASP	-1	-0.816	-0.873	30.104	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	1417	GLU	-1	-0.911	-0.960	32.040	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	1418	HIS	0	-0.033	-0.031	31.793	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	1419	PRO	0	0.016	-0.010	36.868	0.002	0.002	0.000	0.000	0.000	0.000
214	A	1420	ARG	1	0.927	0.969	35.057	0.011	0.011	0.000	0.000	0.000	0.000
215	A	1421	PHE	0	0.001	-0.018	35.640	0.001	0.001	0.000	0.000	0.000	0.000
216	A	1422	LYS	1	0.894	0.980	40.025	0.011	0.011	0.000	0.000	0.000	0.000
217	A	1423	ASN	0	0.029	0.001	42.692	0.001	0.001	0.000	0.000	0.000	0.000
218	A	1424	LYS	1	0.909	0.966	44.049	0.004	0.004	0.000	0.000	0.000	0.000
219	A	1425	PRO	0	0.043	0.043	44.354	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1426	VAL	0	0.005	-0.022	38.993	0.000	0.000	0.000	0.000	0.000	0.000
221	A	1427	PRO	0	0.021	0.014	40.148	0.001	0.001	0.000	0.000	0.000	0.000
222	A	1428	ASP	-1	-0.790	-0.925	37.500	0.016	0.016	0.000	0.000	0.000	0.000
223	A	1429	GLN	0	-0.052	-0.023	35.001	0.002	0.002	0.000	0.000	0.000	0.000
224	A	1430	ILE	0	-0.009	-0.015	34.610	0.000	0.000	0.000	0.000	0.000	0.000
225	A	1431	ILE	0	-0.007	0.016	34.460	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1432	ASN	0	0.030	-0.001	32.336	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	1433	PHE	0	0.004	0.012	26.796	0.002	0.002	0.000	0.000	0.000	0.000
228	A	1434	TYR	0	0.067	0.020	28.711	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1435	LYS	1	0.893	0.959	29.395	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	1436	SER	0	-0.007	-0.002	25.406	0.002	0.002	0.000	0.000	0.000	0.000
231	A	1437	ASN	0	-0.029	-0.005	24.372	0.003	0.003	0.000	0.000	0.000	0.000
232	A	1438	TYR	0	0.066	0.039	24.893	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	1439	VAL	0	-0.006	0.037	23.702	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	1440	GLN	0	-0.007	-0.030	24.316	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	1441	ARG	1	0.947	0.982	25.362	0.009	0.009	0.000	0.000	0.000	0.000
236	A	1442	PHE	0	0.019	0.001	22.211	0.006	0.006	0.000	0.000	0.000	0.000
237	A	1443	HIS	0	0.068	0.035	25.590	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	1444	TYR	0	0.006	0.014	24.218	0.006	0.006	0.000	0.000	0.000	0.000
239	A	1445	SER	0	-0.002	0.002	26.292	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	1446	ARG	1	0.970	0.991	27.389	-0.028	-0.028	0.000	0.000	0.000	0.000
241	A	1447	PRO	0	0.019	0.027	29.947	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	1448	VAL	0	-0.047	-0.035	32.707	0.002	0.002	0.000	0.000	0.000	0.000
243	A	1449	ARG	1	0.890	0.943	35.061	-0.035	-0.035	0.000	0.000	0.000	0.000
244	A	1450	ARG	1	0.868	0.932	36.656	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	1451	GLY	0	0.037	0.034	41.149	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1452	THR	0	0.027	-0.006	43.664	0.002	0.002	0.000	0.000	0.000	0.000
247	A	1453	VAL	0	-0.022	-0.020	41.656	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1454	ASP	-1	-0.889	-0.927	45.008	0.021	0.021	0.000	0.000	0.000	0.000
249	A	1455	PRO	0	-0.026	-0.005	45.229	0.001	0.001	0.000	0.000	0.000	0.000
250	A	1456	GLU	-1	-0.880	-0.961	45.205	0.027	0.027	0.000	0.000	0.000	0.000
251	A	1457	ASN	0	-0.060	-0.042	45.603	0.001	0.001	0.000	0.000	0.000	0.000
252	A	1458	GLU	-1	-0.826	-0.913	39.341	0.036	0.036	0.000	0.000	0.000	0.000
253	A	1459	PHE	0	0.013	-0.013	39.386	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	1460	ALA	0	0.031	0.017	42.557	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	1461	SER	0	-0.042	-0.006	42.419	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	1462	MET	0	-0.056	-0.033	36.532	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1463	TRP	0	0.041	0.023	38.044	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	1464	ILE	0	0.010	0.014	32.603	0.003	0.003	0.000	0.000	0.000	0.000
259	A	1465	GLU	-1	-0.868	-0.891	31.646	0.010	0.010	0.000	0.000	0.000	0.000
260	A	1466	ARG	1	0.862	0.898	30.367	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	1467	THR	0	-0.008	0.003	25.764	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	1468	SER	0	-0.065	-0.041	27.724	0.002	0.002	0.000	0.000	0.000	0.000
263	A	1469	PHE	0	0.024	-0.009	22.308	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	1470	VAL	0	0.012	0.014	24.961	0.004	0.004	0.000	0.000	0.000	0.000
265	A	1471	THR	0	-0.003	-0.016	20.497	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	1472	ALA	0	0.023	0.016	21.855	0.004	0.004	0.000	0.000	0.000	0.000
267	A	1473	TYR	0	0.002	0.005	21.037	0.003	0.003	0.000	0.000	0.000	0.000
268	A	1474	LYS	1	0.849	0.908	22.429	0.030	0.030	0.000	0.000	0.000	0.000
269	A	1475	LEU	0	-0.020	0.022	17.750	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	1476	PRO	0	-0.023	-0.030	20.214	0.010	0.010	0.000	0.000	0.000	0.000
271	A	1477	GLY	0	0.069	0.031	19.606	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	1478	ILE	0	0.026	0.014	17.881	0.001	0.001	0.000	0.000	0.000	0.000
273	A	1479	LEU	0	-0.021	-0.013	12.674	-0.031	-0.031	0.000	0.000	0.000	0.000
274	A	1480	ARG	1	0.938	0.979	12.398	0.003	0.003	0.000	0.000	0.000	0.000
275	A	1481	TRP	0	-0.001	0.003	9.373	0.045	0.045	0.000	0.000	0.000	0.000
276	A	1482	PHE	0	-0.009	-0.006	14.712	-0.031	-0.031	0.000	0.000	0.000	0.000
277	A	1483	GLU	-1	-0.848	-0.925	17.266	-0.126	-0.126	0.000	0.000	0.000	0.000
278	A	1484	VAL	0	-0.064	-0.049	18.067	0.012	0.012	0.000	0.000	0.000	0.000
279	A	1485	VAL	0	-0.001	-0.002	20.878	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	1486	HIS	0	-0.036	-0.016	23.754	0.003	0.003	0.000	0.000	0.000	0.000
281	A	1487	MET	0	0.008	-0.008	23.767	0.003	0.003	0.000	0.000	0.000	0.000
282	A	1488	SER	0	-0.052	-0.010	27.079	0.000	0.000	0.000	0.000	0.000	0.000
283	A	1489	GLN	0	0.025	0.001	29.689	0.003	0.003	0.000	0.000	0.000	0.000
284	A	1490	THR	0	-0.019	-0.008	31.542	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	1491	THR	0	-0.046	-0.039	33.985	0.002	0.002	0.000	0.000	0.000	0.000
286	A	1492	ILE	0	-0.024	-0.002	35.632	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	1493	SER	0	0.005	-0.028	38.224	0.002	0.002	0.000	0.000	0.000	0.000
288	A	1494	PRO	0	0.028	0.014	41.060	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1495	LEU	0	0.020	0.026	42.195	0.001	0.001	0.000	0.000	0.000	0.000
290	A	1496	GLU	-1	-0.817	-0.903	40.718	0.010	0.010	0.000	0.000	0.000	0.000
291	A	1497	ASN	0	-0.002	-0.011	36.523	0.001	0.001	0.000	0.000	0.000	0.000
292	A	1498	ALA	0	0.014	0.014	39.712	0.002	0.002	0.000	0.000	0.000	0.000
293	A	1499	ILE	0	0.012	0.009	42.348	0.001	0.001	0.000	0.000	0.000	0.000
294	A	1500	GLU	-1	-0.823	-0.883	36.360	0.020	0.020	0.000	0.000	0.000	0.000
295	A	1501	THR	0	-0.061	-0.030	38.420	0.002	0.002	0.000	0.000	0.000	0.000
296	A	1502	MET	0	-0.019	-0.006	39.415	0.001	0.001	0.000	0.000	0.000	0.000
297	A	1503	SER	0	-0.007	-0.014	40.081	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	1504	THR	0	-0.019	-0.011	35.355	0.001	0.001	0.000	0.000	0.000	0.000
299	A	1505	ALA	0	-0.036	-0.007	38.512	0.001	0.001	0.000	0.000	0.000	0.000
300	A	1506	ASN	0	0.050	0.005	40.605	0.002	0.002	0.000	0.000	0.000	0.000
301	A	1507	GLU	-1	-0.937	-0.967	37.693	0.018	0.018	0.000	0.000	0.000	0.000
302	A	1508	LYS	1	0.945	0.961	34.636	-0.037	-0.037	0.000	0.000	0.000	0.000
303	A	1509	ILE	0	-0.020	0.008	39.172	0.001	0.001	0.000	0.000	0.000	0.000
304	A	1510	LEU	0	0.005	-0.002	42.655	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1511	MET	0	-0.010	-0.004	36.549	0.001	0.001	0.000	0.000	0.000	0.000
306	A	1512	MET	0	0.010	0.024	37.616	0.001	0.001	0.000	0.000	0.000	0.000
307	A	1513	ILE	0	-0.033	-0.027	41.327	0.000	0.000	0.000	0.000	0.000	0.000
308	A	1514	ASN	0	0.002	0.012	42.463	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	1515	GLN	0	-0.026	-0.021	37.792	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	1516	TYR	0	-0.054	-0.085	40.619	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1517	GLN	0	-0.070	-0.034	44.262	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	1518	SER	0	-0.075	-0.019	42.555	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	1519	ASP	-1	-0.791	-0.893	41.366	0.024	0.024	0.000	0.000	0.000	0.000
314	A	1520	GLU	-1	-0.927	-0.996	44.333	0.019	0.019	0.000	0.000	0.000	0.000
315	A	1521	THR	0	-0.067	-0.033	41.805	0.001	0.001	0.000	0.000	0.000	0.000
316	A	1522	LEU	0	-0.079	-0.019	38.560	0.003	0.003	0.000	0.000	0.000	0.000
317	A	1523	PRO	0	0.035	0.021	38.591	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	1524	ILE	0	0.086	0.074	41.357	0.001	0.001	0.000	0.000	0.000	0.000
319	A	1525	ASN	0	0.008	0.027	40.158	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	1526	PRO	0	-0.023	-0.025	37.098	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1527	LEU	0	0.030	0.024	39.143	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1528	SER	0	0.009	-0.016	42.308	0.000	0.000	0.000	0.000	0.000	0.000
323	A	1529	MET	0	-0.058	-0.030	36.071	0.000	0.000	0.000	0.000	0.000	0.000
324	A	1530	LEU	0	-0.030	-0.002	38.864	0.000	0.000	0.000	0.000	0.000	0.000
325	A	1531	LEU	0	0.006	-0.001	41.066	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	1532	ASN	0	0.057	0.017	44.572	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	1533	GLY	0	-0.018	0.006	42.176	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	1534	ILE	0	-0.034	-0.014	41.355	0.000	0.000	0.000	0.000	0.000	0.000
329	A	1535	VAL	0	-0.062	-0.028	44.715	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	1536	ASP	-1	-0.904	-0.973	47.144	0.026	0.026	0.000	0.000	0.000	0.000
331	A	1537	PRO	0	-0.051	0.009	44.525	0.002	0.002	0.000	0.000	0.000	0.000
332	A	1538	ALA	0	0.012	-0.005	45.646	0.000	0.000	0.000	0.000	0.000	0.000
333	A	1539	VAL	0	-0.053	-0.016	40.799	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1540	MET	0	0.000	-0.003	39.269	0.001	0.001	0.000	0.000	0.000	0.000
335	A	1541	GLY	0	-0.041	-0.046	42.889	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	1542	GLY	0	0.144	0.082	45.021	0.000	0.000	0.000	0.000	0.000	0.000
337	A	1543	PHE	0	-0.024	-0.027	46.082	0.000	0.000	0.000	0.000	0.000	0.000
338	A	1544	ALA	0	0.051	0.031	47.329	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	1545	LYS	1	0.879	0.950	44.947	-0.028	-0.028	0.000	0.000	0.000	0.000
340	A	1546	TYR	0	0.032	0.006	41.260	0.000	0.000	0.000	0.000	0.000	0.000
341	A	1547	GLU	-1	-0.821	-0.917	47.877	0.016	0.016	0.000	0.000	0.000	0.000
342	A	1548	LYS	1	0.888	0.956	50.215	-0.020	-0.020	0.000	0.000	0.000	0.000
343	A	1549	ALA	0	-0.090	-0.055	47.777	0.000	0.000	0.000	0.000	0.000	0.000
344	A	1550	PHE	0	-0.005	-0.007	44.743	0.000	0.000	0.000	0.000	0.000	0.000
345	A	1551	PHE	0	-0.007	-0.001	50.868	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	1552	THR	0	0.021	0.040	53.880	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	1553	GLU	-1	-0.864	-0.952	56.258	0.009	0.009	0.000	0.000	0.000	0.000
348	A	1554	GLU	-1	-0.993	-1.020	55.614	0.012	0.012	0.000	0.000	0.000	0.000
349	A	1555	TYR	0	-0.021	-0.005	48.343	0.000	0.000	0.000	0.000	0.000	0.000
350	A	1556	VAL	0	-0.008	-0.014	53.731	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	1557	ARG	1	0.909	0.979	55.754	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	1558	ASP	-1	-0.949	-0.981	53.290	0.009	0.009	0.000	0.000	0.000	0.000
353	A	1559	HIS	1	0.837	0.931	49.215	-0.010	-0.010	0.000	0.000	0.000	0.000
354	A	1560	PRO	0	0.020	0.030	52.820	0.000	0.000	0.000	0.000	0.000	0.000
355	A	1561	GLU	-1	-0.835	-0.942	49.503	0.006	0.006	0.000	0.000	0.000	0.000
356	A	1562	ASP	-1	-0.918	-0.962	48.541	0.008	0.008	0.000	0.000	0.000	0.000
357	A	1563	GLN	0	-0.036	-0.025	50.684	0.001	0.001	0.000	0.000	0.000	0.000
358	A	1564	ASP	-1	-0.910	-0.958	50.973	0.005	0.005	0.000	0.000	0.000	0.000
359	A	1565	LYS	1	0.916	0.955	45.193	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	1566	LEU	0	-0.002	-0.004	49.240	0.001	0.001	0.000	0.000	0.000	0.000
361	A	1567	THR	0	0.011	0.010	51.312	0.001	0.001	0.000	0.000	0.000	0.000
362	A	1568	HIS	0	0.081	0.054	44.852	0.001	0.001	0.000	0.000	0.000	0.000
363	A	1569	LEU	0	-0.008	-0.009	46.578	0.001	0.001	0.000	0.000	0.000	0.000
364	A	1570	LYS	1	0.856	0.927	48.708	-0.010	-0.010	0.000	0.000	0.000	0.000
365	A	1571	ASP	-1	-0.841	-0.915	50.462	0.010	0.010	0.000	0.000	0.000	0.000
366	A	1572	LEU	0	-0.030	-0.015	44.560	0.001	0.001	0.000	0.000	0.000	0.000
367	A	1573	ILE	0	0.012	0.018	48.511	0.001	0.001	0.000	0.000	0.000	0.000
368	A	1574	ALA	0	0.018	0.009	50.119	0.000	0.000	0.000	0.000	0.000	0.000
369	A	1575	TRP	0	-0.036	-0.020	46.934	0.000	0.000	0.000	0.000	0.000	0.000
370	A	1576	GLN	0	0.018	0.006	45.430	0.001	0.001	0.000	0.000	0.000	0.000
371	A	1577	ILE	0	0.016	0.015	48.660	0.001	0.001	0.000	0.000	0.000	0.000
372	A	1578	PRO	0	-0.037	-0.026	51.557	0.000	0.000	0.000	0.000	0.000	0.000
373	A	1579	PHE	0	-0.009	-0.022	45.880	0.000	0.000	0.000	0.000	0.000	0.000
374	A	1580	LEU	0	0.003	0.009	46.411	0.001	0.001	0.000	0.000	0.000	0.000
375	A	1581	GLY	0	0.044	0.027	49.186	0.000	0.000	0.000	0.000	0.000	0.000
376	A	1582	ALA	0	-0.064	-0.023	49.665	0.000	0.000	0.000	0.000	0.000	0.000
377	A	1583	GLY	0	0.061	0.011	47.514	0.000	0.000	0.000	0.000	0.000	0.000
378	A	1584	ILE	0	0.010	-0.001	48.330	0.001	0.001	0.000	0.000	0.000	0.000
379	A	1585	LYS	1	0.914	0.960	50.857	-0.016	-0.016	0.000	0.000	0.000	0.000
380	A	1586	ILE	0	-0.052	-0.027	47.390	0.000	0.000	0.000	0.000	0.000	0.000
381	A	1587	HIS	0	0.017	0.000	46.448	0.002	0.002	0.000	0.000	0.000	0.000
382	A	1588	GLU	-1	-0.964	-0.987	49.483	0.018	0.018	0.000	0.000	0.000	0.000
383	A	1589	LYS	1	0.902	0.956	52.402	-0.017	-0.017	0.000	0.000	0.000	0.000
384	A	1590	ARG	1	0.819	0.933	45.499	-0.023	-0.023	0.000	0.000	0.000	0.000
385	A	1591	VAL	0	0.001	0.013	48.716	0.002	0.002	0.000	0.000	0.000	0.000
386	A	1592	SER	0	-0.030	-0.031	48.787	0.000	0.000	0.000	0.000	0.000	0.000
387	A	1593	ASP	-1	-0.793	-0.924	50.610	0.022	0.022	0.000	0.000	0.000	0.000
388	A	1594	ASN	0	-0.049	0.001	48.627	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	1595	LEU	0	-0.014	-0.015	46.375	0.000	0.000	0.000	0.000	0.000	0.000
390	A	1596	ARG	1	0.941	0.987	50.888	-0.020	-0.020	0.000	0.000	0.000	0.000
391	A	1597	PRO	0	0.039	0.027	53.498	0.000	0.000	0.000	0.000	0.000	0.000
392	A	1598	PHE	0	-0.025	-0.018	46.178	0.000	0.000	0.000	0.000	0.000	0.000
393	A	1599	HIS	0	0.000	0.004	51.252	0.001	0.001	0.000	0.000	0.000	0.000
394	A	1600	ASP	-1	-0.848	-0.934	52.095	0.020	0.020	0.000	0.000	0.000	0.000
395	A	1601	ARG	1	0.920	0.957	51.848	-0.025	-0.025	0.000	0.000	0.000	0.000
396	A	1602	MET	0	-0.015	-0.006	47.838	0.000	0.000	0.000	0.000	0.000	0.000
397	A	1603	GLU	-1	-0.796	-0.898	52.057	0.018	0.018	0.000	0.000	0.000	0.000
398	A	1604	GLU	-1	-0.956	-0.960	54.874	0.019	0.019	0.000	0.000	0.000	0.000
399	A	1605	CYS	0	-0.051	-0.013	51.766	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	1606	PHE	0	0.040	0.040	52.141	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	1607	LYS	1	0.860	0.916	53.942	-0.018	-0.018	0.000	0.000	0.000	0.000
402	A	1608	ASN	0	-0.036	-0.041	56.823	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	1609	LEU	0	0.010	-0.004	50.644	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	1610	LYS	1	0.885	0.955	55.286	-0.015	-0.015	0.000	0.000	0.000	0.000
405	A	1611	MET	0	-0.006	0.004	56.700	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	1612	LYS	1	0.847	0.919	57.015	-0.018	-0.018	0.000	0.000	0.000	0.000
407	A	1613	VAL	0	0.039	0.017	53.156	0.000	0.000	0.000	0.000	0.000	0.000
408	A	1614	GLU	-1	-0.902	-0.961	56.568	0.012	0.012	0.000	0.000	0.000	0.000
409	A	1615	LYS	1	0.850	0.968	58.957	-0.013	-0.013	0.000	0.000	0.000	0.000
410	A	1616	GLU	-1	-0.856	-0.934	57.098	0.011	0.011	0.000	0.000	0.000	0.000
411	A	1617	TYR	0	-0.029	0.005	54.180	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	1618	GLY	0	0.026	-0.010	57.512	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	1619	VAL	0	0.044	0.016	57.396	0.001	0.001	0.000	0.000	0.000	0.000
414	A	1620	ARG	1	0.769	0.879	53.124	-0.011	-0.011	0.000	0.000	0.000	0.000
415	A	1621	NME	0	0.021	0.014	54.560	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1195:ACE )