FMO DATABASE

FMODB ID: K2R43

Calculation Name: 1WUE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WUE

Chain ID: A

ChEMBL ID:

UniProt ID: Q838J7

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6428710.819088
FMO2-HF: Nuclear repulsion	6282339.041922
FMO2-HF: Total energy	-146371.777167
FMO2-MP2: Total energy	-146802.039074

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:998:GLY)

Summations of interaction energy for fragment #1(A:998:GLY)

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.
-2.7	-0.658	0.335	-1.067	-1.31	-0.004

Interaction energy analysis for fragmet #1(A:998:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.027

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	1000	HIS	0	0.040	0.027	2.755	-0.624	1.418	0.335	-1.067	-1.310	-0.004
4	A	1001	MET	0	-0.078	-0.050	5.548	-0.139	-0.139	0.000	0.000	0.000	0.000
5	A	1002	ASN	0	-0.022	0.009	7.847	0.392	0.392	0.000	0.000	0.000	0.000
6	A	1003	ILE	0	0.035	0.002	9.379	0.076	0.076	0.000	0.000	0.000	0.000
7	A	1004	GLN	0	0.009	0.013	11.865	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	1005	SER	0	-0.088	-0.068	15.049	0.073	0.073	0.000	0.000	0.000	0.000
9	A	1006	ILE	0	0.034	0.026	18.196	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	1007	GLU	-1	-0.896	-0.886	20.705	-0.234	-0.234	0.000	0.000	0.000	0.000
11	A	1008	THR	0	-0.017	-0.003	24.130	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	1009	TYR	0	0.017	0.006	26.577	0.003	0.003	0.000	0.000	0.000	0.000
13	A	1010	GLN	0	-0.020	0.002	30.392	0.008	0.008	0.000	0.000	0.000	0.000
14	A	1011	VAL	0	0.009	-0.016	32.590	0.006	0.006	0.000	0.000	0.000	0.000
15	A	1012	ARG	1	0.762	0.868	35.337	0.090	0.090	0.000	0.000	0.000	0.000
16	A	1013	LEU	0	0.020	0.020	36.547	0.001	0.001	0.000	0.000	0.000	0.000
17	A	1014	PRO	0	0.026	0.017	39.868	0.003	0.003	0.000	0.000	0.000	0.000
18	A	1015	LEU	0	-0.027	-0.007	42.357	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	1016	LYS	1	0.831	0.916	44.984	0.070	0.070	0.000	0.000	0.000	0.000
20	A	1017	THR	0	-0.077	-0.045	47.362	0.004	0.004	0.000	0.000	0.000	0.000
21	A	1018	PRO	0	-0.009	0.001	47.632	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	1019	PHE	0	0.023	0.028	41.934	0.002	0.002	0.000	0.000	0.000	0.000
23	A	1020	VAL	0	-0.017	-0.013	47.796	0.001	0.001	0.000	0.000	0.000	0.000
24	A	1021	THR	0	0.023	-0.001	46.223	0.001	0.001	0.000	0.000	0.000	0.000
25	A	1022	SER	0	-0.025	-0.025	49.541	0.002	0.002	0.000	0.000	0.000	0.000
26	A	1023	TYR	0	-0.002	-0.010	46.838	0.001	0.001	0.000	0.000	0.000	0.000
27	A	1024	GLY	0	0.026	0.029	50.000	0.000	0.000	0.000	0.000	0.000	0.000
28	A	1025	ARG	1	0.917	0.967	49.369	0.052	0.052	0.000	0.000	0.000	0.000
29	A	1026	LEU	0	0.031	0.023	43.400	0.000	0.000	0.000	0.000	0.000	0.000
30	A	1027	GLU	-1	-0.959	-0.980	46.808	-0.061	-0.061	0.000	0.000	0.000	0.000
31	A	1028	GLU	-1	-0.834	-0.916	41.824	-0.080	-0.080	0.000	0.000	0.000	0.000
32	A	1029	LYS	1	0.825	0.930	36.211	0.107	0.107	0.000	0.000	0.000	0.000
33	A	1030	ALA	0	-0.003	-0.003	37.899	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	1031	PHE	0	-0.040	-0.034	32.075	0.001	0.001	0.000	0.000	0.000	0.000
35	A	1032	ASP	-1	-0.711	-0.818	29.933	-0.136	-0.136	0.000	0.000	0.000	0.000
36	A	1033	LEU	0	-0.023	-0.010	27.697	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	1034	PHE	0	-0.007	-0.022	23.223	0.002	0.002	0.000	0.000	0.000	0.000
38	A	1035	VAL	0	0.011	-0.001	21.141	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	1036	ILE	0	-0.008	0.002	15.993	0.005	0.005	0.000	0.000	0.000	0.000
40	A	1037	THR	0	0.029	0.020	16.245	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	1038	ASP	-1	-0.739	-0.864	11.003	-0.956	-0.956	0.000	0.000	0.000	0.000
42	A	1039	GLU	-1	-0.806	-0.929	8.384	-1.785	-1.785	0.000	0.000	0.000	0.000
43	A	1040	GLN	0	-0.100	-0.038	7.737	0.318	0.318	0.000	0.000	0.000	0.000
44	A	1041	GLY	0	-0.028	0.004	11.849	0.116	0.116	0.000	0.000	0.000	0.000
45	A	1042	ASN	0	-0.085	-0.029	12.133	0.208	0.208	0.000	0.000	0.000	0.000
46	A	1043	GLN	0	-0.014	-0.033	15.612	0.006	0.006	0.000	0.000	0.000	0.000
47	A	1044	GLY	0	-0.025	-0.003	18.279	0.018	0.018	0.000	0.000	0.000	0.000
48	A	1045	PHE	0	-0.041	-0.046	19.203	0.017	0.017	0.000	0.000	0.000	0.000
49	A	1046	GLY	0	0.056	0.032	22.866	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	1047	GLU	-1	-0.799	-0.900	24.535	-0.137	-0.137	0.000	0.000	0.000	0.000
51	A	1048	LEU	0	-0.025	0.001	28.115	0.001	0.001	0.000	0.000	0.000	0.000
52	A	1049	VAL	0	0.001	-0.020	30.028	0.007	0.007	0.000	0.000	0.000	0.000
53	A	1050	ALA	0	0.018	0.008	33.251	0.008	0.008	0.000	0.000	0.000	0.000
54	A	1051	PHE	0	0.028	0.023	35.289	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	1052	GLU	-1	-0.818	-0.910	38.747	-0.088	-0.088	0.000	0.000	0.000	0.000
56	A	1053	GLN	0	-0.046	-0.028	40.769	0.002	0.002	0.000	0.000	0.000	0.000
57	A	1054	PRO	0	-0.052	-0.013	41.310	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	1055	ASP	-1	-0.859	-0.931	42.381	-0.065	-0.065	0.000	0.000	0.000	0.000
59	A	1056	TYR	0	-0.092	-0.052	37.756	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	1057	VAL	0	0.036	0.006	36.685	0.002	0.002	0.000	0.000	0.000	0.000
61	A	1058	GLN	0	0.035	0.008	37.183	0.000	0.000	0.000	0.000	0.000	0.000
62	A	1059	GLU	-1	-0.749	-0.850	33.290	-0.099	-0.099	0.000	0.000	0.000	0.000
63	A	1060	THR	0	0.050	0.037	36.468	0.001	0.001	0.000	0.000	0.000	0.000
64	A	1061	LEU	0	-0.021	-0.016	33.487	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	1062	VAL	0	0.023	0.002	34.205	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	1063	THR	0	-0.026	-0.034	34.819	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	1064	GLU	-1	-0.739	-0.871	31.010	-0.125	-0.125	0.000	0.000	0.000	0.000
68	A	1065	ARG	1	0.859	0.903	30.150	0.113	0.113	0.000	0.000	0.000	0.000
69	A	1066	PHE	0	-0.036	-0.014	29.936	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	1067	ILE	0	0.004	-0.008	28.275	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	1068	ILE	0	-0.001	0.012	24.857	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	1069	GLN	0	-0.016	-0.011	25.129	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	1070	GLN	0	-0.062	-0.023	26.127	0.000	0.000	0.000	0.000	0.000	0.000
74	A	1071	HIS	0	-0.008	-0.014	25.951	0.001	0.001	0.000	0.000	0.000	0.000
75	A	1072	LEU	0	0.003	0.011	23.309	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	1073	ILE	0	0.023	0.015	20.393	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	1074	PRO	0	-0.010	-0.016	19.680	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	1075	LEU	0	0.060	0.031	19.311	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	1076	LEU	0	-0.046	-0.002	15.639	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	1077	LEU	0	-0.081	-0.046	15.054	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	1078	THR	0	-0.075	-0.046	15.024	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	1079	GLU	-1	-0.904	-0.942	12.233	-0.205	-0.205	0.000	0.000	0.000	0.000
83	A	1080	ALA	0	-0.064	-0.022	6.930	-0.088	-0.088	0.000	0.000	0.000	0.000
84	A	1081	ILE	0	0.003	-0.006	8.307	-0.074	-0.074	0.000	0.000	0.000	0.000
85	A	1082	GLU	-1	-0.858	-0.920	5.225	-1.321	-1.321	0.000	0.000	0.000	0.000
86	A	1083	GLN	0	-0.066	-0.042	8.802	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	1084	PRO	0	0.049	0.015	12.223	0.040	0.040	0.000	0.000	0.000	0.000
88	A	1085	GLN	0	-0.032	-0.016	15.087	0.054	0.054	0.000	0.000	0.000	0.000
89	A	1086	GLU	-1	-0.818	-0.914	11.327	-0.478	-0.478	0.000	0.000	0.000	0.000
90	A	1087	VAL	0	0.015	0.021	15.960	0.023	0.023	0.000	0.000	0.000	0.000
91	A	1088	SER	0	-0.031	-0.020	17.895	0.024	0.024	0.000	0.000	0.000	0.000
92	A	1089	THR	0	0.013	0.006	18.524	0.025	0.025	0.000	0.000	0.000	0.000
93	A	1090	ILE	0	0.017	0.024	15.694	0.023	0.023	0.000	0.000	0.000	0.000
94	A	1091	PHE	0	-0.019	-0.038	19.401	0.017	0.017	0.000	0.000	0.000	0.000
95	A	1092	GLU	-1	-0.966	-0.973	22.635	-0.083	-0.083	0.000	0.000	0.000	0.000
96	A	1093	GLU	-1	-0.981	-0.988	23.221	-0.110	-0.110	0.000	0.000	0.000	0.000
97	A	1094	VAL	0	-0.037	-0.003	25.509	0.010	0.010	0.000	0.000	0.000	0.000
98	A	1095	LYS	1	0.931	0.955	27.694	0.080	0.080	0.000	0.000	0.000	0.000
99	A	1096	GLY	0	0.012	0.000	31.019	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	1097	HIS	1	0.825	0.893	29.710	0.102	0.102	0.000	0.000	0.000	0.000
101	A	1098	TRP	0	0.030	0.038	29.147	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	1099	MET	0	0.020	0.010	28.646	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	1100	GLY	0	0.021	0.015	28.486	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	1101	LYS	1	0.847	0.929	24.882	0.121	0.121	0.000	0.000	0.000	0.000
105	A	1102	ALA	0	0.033	0.021	23.971	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	1103	ALA	0	-0.004	0.037	24.622	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	1104	LEU	0	0.003	-0.004	20.789	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	1105	GLU	-1	-0.739	-0.868	20.014	-0.266	-0.266	0.000	0.000	0.000	0.000
109	A	1106	THR	0	-0.026	-0.055	20.141	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	1107	ALA	0	0.025	0.022	20.403	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	1108	ILE	0	-0.005	0.002	14.723	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	1109	TRP	0	-0.026	-0.025	16.075	-0.065	-0.065	0.000	0.000	0.000	0.000
113	A	1110	ASP	-1	-0.770	-0.867	17.726	-0.333	-0.333	0.000	0.000	0.000	0.000
114	A	1111	LEU	0	-0.004	-0.006	13.334	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	1112	TYR	0	0.035	0.004	10.318	0.034	0.034	0.000	0.000	0.000	0.000
116	A	1113	ALA	0	-0.020	-0.013	13.857	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	1114	LYS	1	0.841	0.922	16.313	0.349	0.349	0.000	0.000	0.000	0.000
118	A	1115	ARG	1	0.861	0.936	6.707	2.222	2.222	0.000	0.000	0.000	0.000
119	A	1116	GLN	0	-0.111	-0.042	10.599	-0.180	-0.180	0.000	0.000	0.000	0.000
120	A	1117	GLN	0	-0.061	-0.027	13.577	0.148	0.148	0.000	0.000	0.000	0.000
121	A	1118	LYS	1	0.937	0.979	16.345	0.251	0.251	0.000	0.000	0.000	0.000
122	A	1119	SER	0	-0.019	-0.004	19.075	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	1120	LEU	0	0.016	-0.016	20.196	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	1121	THR	0	-0.012	-0.006	21.835	0.002	0.002	0.000	0.000	0.000	0.000
125	A	1122	GLU	-1	-0.926	-0.958	20.787	-0.150	-0.150	0.000	0.000	0.000	0.000
126	A	1123	PHE	0	-0.036	-0.019	15.854	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	1124	PHE	0	-0.047	-0.019	21.114	0.004	0.004	0.000	0.000	0.000	0.000
128	A	1125	GLY	0	0.035	0.031	24.018	0.014	0.014	0.000	0.000	0.000	0.000
129	A	1126	PRO	0	-0.016	-0.023	25.862	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	1127	THR	0	0.045	0.021	27.475	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	1128	ARG	1	0.818	0.905	30.162	0.074	0.074	0.000	0.000	0.000	0.000
132	A	1129	ARG	1	0.980	0.984	30.469	0.068	0.068	0.000	0.000	0.000	0.000
133	A	1130	LYS	1	0.971	0.977	33.421	0.057	0.057	0.000	0.000	0.000	0.000
134	A	1131	ILE	0	0.020	0.018	34.505	0.004	0.004	0.000	0.000	0.000	0.000
135	A	1132	PRO	0	-0.005	0.021	37.847	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	1133	VAL	0	0.007	0.002	38.688	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	1134	GLY	0	0.019	-0.017	41.313	0.004	0.004	0.000	0.000	0.000	0.000
138	A	1135	ILE	0	-0.062	-0.012	43.900	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	1136	SER	0	-0.006	-0.016	45.045	0.002	0.002	0.000	0.000	0.000	0.000
140	A	1137	LEU	0	-0.050	-0.028	47.732	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1138	GLY	0	0.019	0.010	51.309	0.000	0.000	0.000	0.000	0.000	0.000
142	A	1139	ILE	0	0.002	-0.007	52.711	0.001	0.001	0.000	0.000	0.000	0.000
143	A	1140	GLN	0	0.012	0.001	56.131	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1141	GLU	-1	-0.877	-0.934	59.001	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	1142	ASP	-1	-0.894	-0.933	62.305	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	1143	LEU	0	0.033	0.010	61.971	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	1144	PRO	0	-0.016	-0.006	62.395	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	1145	GLN	0	-0.021	0.000	59.500	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	1146	LEU	0	0.031	0.025	56.298	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	1147	LEU	0	0.016	-0.002	58.184	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	1148	LYS	1	0.947	0.975	59.618	0.032	0.032	0.000	0.000	0.000	0.000
152	A	1149	GLN	0	-0.007	-0.018	54.416	0.000	0.000	0.000	0.000	0.000	0.000
153	A	1150	VAL	0	0.019	0.019	54.581	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	1151	GLN	0	-0.005	-0.015	55.168	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1152	LEU	0	0.006	0.024	53.553	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	1153	ALA	0	-0.018	-0.022	50.784	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	1154	VAL	0	0.024	0.003	51.308	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	1155	GLU	-1	-0.964	-0.971	52.851	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	1156	LYS	1	0.866	0.926	49.715	0.046	0.046	0.000	0.000	0.000	0.000
160	A	1157	GLY	0	-0.005	0.007	48.695	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	1158	TYR	0	-0.058	-0.024	44.832	0.000	0.000	0.000	0.000	0.000	0.000
162	A	1159	GLN	0	0.000	-0.002	44.886	0.003	0.003	0.000	0.000	0.000	0.000
163	A	1160	ARG	1	0.825	0.920	42.727	0.059	0.059	0.000	0.000	0.000	0.000
164	A	1161	VAL	0	-0.006	-0.006	47.599	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	1162	LYS	1	0.854	0.915	43.249	0.063	0.063	0.000	0.000	0.000	0.000
166	A	1163	LEU	0	0.010	0.000	48.911	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	1164	LYS	1	0.939	0.989	50.270	0.048	0.048	0.000	0.000	0.000	0.000
168	A	1165	ILE	0	-0.037	-0.017	52.124	0.002	0.002	0.000	0.000	0.000	0.000
169	A	1166	ARG	1	0.921	0.962	54.142	0.036	0.036	0.000	0.000	0.000	0.000
170	A	1167	PRO	0	0.061	0.020	56.804	0.001	0.001	0.000	0.000	0.000	0.000
171	A	1168	GLY	0	-0.024	0.001	59.654	0.001	0.001	0.000	0.000	0.000	0.000
172	A	1169	TYR	0	-0.025	-0.028	57.036	0.000	0.000	0.000	0.000	0.000	0.000
173	A	1170	ASP	-1	-0.681	-0.824	57.984	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	1171	VAL	0	-0.047	-0.061	59.025	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1172	GLU	-1	-0.936	-0.960	61.223	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	1173	PRO	0	0.027	0.013	58.569	0.000	0.000	0.000	0.000	0.000	0.000
177	A	1174	VAL	0	0.002	0.004	56.056	0.000	0.000	0.000	0.000	0.000	0.000
178	A	1175	ALA	0	0.001	-0.010	58.610	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1176	LEU	0	-0.012	0.004	61.798	0.001	0.001	0.000	0.000	0.000	0.000
180	A	1177	ILE	0	0.013	-0.005	55.838	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1178	ARG	1	0.772	0.899	53.669	0.032	0.032	0.000	0.000	0.000	0.000
182	A	1179	GLN	0	-0.004	-0.001	59.348	0.001	0.001	0.000	0.000	0.000	0.000
183	A	1180	HIS	0	-0.062	-0.034	61.174	0.001	0.001	0.000	0.000	0.000	0.000
184	A	1181	PHE	0	-0.020	-0.011	56.476	0.000	0.000	0.000	0.000	0.000	0.000
185	A	1182	PRO	0	0.006	0.001	57.131	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	1183	ASN	0	-0.019	-0.021	54.990	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1184	LEU	0	-0.021	0.014	50.917	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	1185	PRO	0	0.021	0.014	48.338	0.001	0.001	0.000	0.000	0.000	0.000
189	A	1186	LEU	0	0.005	-0.001	50.106	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	1187	MET	0	-0.036	0.011	43.975	0.001	0.001	0.000	0.000	0.000	0.000
191	A	1188	VAL	0	0.011	-0.003	49.617	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1189	ASP	-1	-0.855	-0.921	46.847	-0.054	-0.054	0.000	0.000	0.000	0.000
193	A	1190	ALA	0	-0.017	0.006	49.223	0.001	0.001	0.000	0.000	0.000	0.000
194	A	1191	ASN	0	-0.025	-0.019	47.231	0.001	0.001	0.000	0.000	0.000	0.000
195	A	1192	SER	0	-0.039	-0.022	48.141	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	1193	ALA	0	-0.092	-0.041	50.328	0.001	0.001	0.000	0.000	0.000	0.000
197	A	1194	TYR	0	-0.046	-0.045	53.573	0.001	0.001	0.000	0.000	0.000	0.000
198	A	1195	THR	0	-0.022	-0.011	54.424	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	1196	LEU	0	0.074	0.042	55.020	0.001	0.001	0.000	0.000	0.000	0.000
200	A	1197	ALA	0	-0.045	-0.029	57.199	0.001	0.001	0.000	0.000	0.000	0.000
201	A	1198	ASP	-1	-0.852	-0.928	58.512	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	1199	LEU	0	0.040	0.019	57.699	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1200	PRO	0	0.017	-0.006	59.568	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1201	GLN	0	-0.063	-0.030	60.818	0.000	0.000	0.000	0.000	0.000	0.000
205	A	1202	LEU	0	0.062	0.033	55.224	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1203	GLN	0	0.023	0.009	57.721	0.000	0.000	0.000	0.000	0.000	0.000
207	A	1204	ARG	1	0.847	0.926	59.502	0.024	0.024	0.000	0.000	0.000	0.000
208	A	1205	LEU	0	0.046	0.009	55.443	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1206	ASP	-1	-0.739	-0.814	55.484	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	1207	HIS	0	-0.101	-0.043	57.406	0.001	0.001	0.000	0.000	0.000	0.000
211	A	1208	TYR	0	0.013	0.016	57.363	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1209	GLN	0	-0.018	-0.008	54.649	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	1210	LEU	0	0.020	0.016	52.051	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	1211	ALA	0	-0.045	-0.017	46.951	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1212	MET	0	-0.031	-0.003	43.100	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	1213	ILE	0	-0.004	0.005	48.510	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1214	GLU	-1	-0.895	-0.964	43.713	-0.059	-0.059	0.000	0.000	0.000	0.000
218	A	1215	GLN	0	0.078	0.038	44.061	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1216	PRO	0	0.015	-0.004	47.376	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1217	PHE	0	-0.007	-0.001	50.205	0.001	0.001	0.000	0.000	0.000	0.000
221	A	1218	ALA	0	0.068	0.031	48.958	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	1219	ALA	0	0.056	0.018	43.900	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1220	ASP	-1	-0.921	-0.960	43.689	-0.049	-0.049	0.000	0.000	0.000	0.000
224	A	1221	ASP	-1	-0.769	-0.875	44.836	-0.036	-0.036	0.000	0.000	0.000	0.000
225	A	1222	PHE	0	-0.018	-0.005	40.186	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1223	LEU	0	0.003	-0.014	46.335	0.002	0.002	0.000	0.000	0.000	0.000
227	A	1224	ASP	-1	-0.851	-0.919	49.730	-0.030	-0.030	0.000	0.000	0.000	0.000
228	A	1225	HIS	0	-0.058	-0.051	47.643	0.001	0.001	0.000	0.000	0.000	0.000
229	A	1226	ALA	0	0.018	0.022	48.550	0.001	0.001	0.000	0.000	0.000	0.000
230	A	1227	GLN	0	-0.091	-0.053	50.042	0.002	0.002	0.000	0.000	0.000	0.000
231	A	1228	LEU	0	0.025	0.023	52.440	0.001	0.001	0.000	0.000	0.000	0.000
232	A	1229	GLN	0	0.025	-0.012	48.195	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	1230	ARG	1	0.891	0.948	51.128	0.026	0.026	0.000	0.000	0.000	0.000
234	A	1231	GLU	-1	-0.958	-0.969	53.681	-0.020	-0.020	0.000	0.000	0.000	0.000
235	A	1232	LEU	0	-0.069	-0.023	53.368	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1233	LYS	1	0.866	0.919	53.335	0.023	0.023	0.000	0.000	0.000	0.000
237	A	1234	THR	0	-0.052	-0.065	51.001	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	1235	ARG	1	0.819	0.927	43.351	0.038	0.038	0.000	0.000	0.000	0.000
239	A	1236	ILE	0	0.035	0.045	46.882	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	1237	CYS	0	-0.063	-0.016	42.198	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	1238	LEU	0	0.038	0.024	41.741	0.001	0.001	0.000	0.000	0.000	0.000
242	A	1239	ASP	-1	-0.765	-0.879	39.523	-0.076	-0.076	0.000	0.000	0.000	0.000
243	A	1240	GLU	-1	-0.899	-0.944	38.993	-0.065	-0.065	0.000	0.000	0.000	0.000
244	A	1241	ASN	0	-0.001	-0.012	38.880	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	1242	ILE	0	-0.071	-0.017	35.214	0.001	0.001	0.000	0.000	0.000	0.000
246	A	1243	ARG	1	0.777	0.843	33.431	0.084	0.084	0.000	0.000	0.000	0.000
247	A	1244	SER	0	-0.025	-0.022	30.912	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	1245	LEU	0	0.021	0.004	29.918	0.006	0.006	0.000	0.000	0.000	0.000
249	A	1246	LYS	1	0.963	0.970	31.677	0.058	0.058	0.000	0.000	0.000	0.000
250	A	1247	ASP	-1	-0.804	-0.879	34.212	-0.062	-0.062	0.000	0.000	0.000	0.000
251	A	1248	CYS	0	-0.034	-0.010	35.028	0.003	0.003	0.000	0.000	0.000	0.000
252	A	1249	GLN	0	-0.011	-0.009	32.992	0.003	0.003	0.000	0.000	0.000	0.000
253	A	1250	VAL	0	0.001	0.008	37.544	0.004	0.004	0.000	0.000	0.000	0.000
254	A	1251	ALA	0	0.035	0.011	40.148	0.003	0.003	0.000	0.000	0.000	0.000
255	A	1252	LEU	0	-0.025	-0.007	40.076	0.003	0.003	0.000	0.000	0.000	0.000
256	A	1253	ALA	0	-0.033	-0.018	41.711	0.003	0.003	0.000	0.000	0.000	0.000
257	A	1254	LEU	0	-0.052	-0.024	43.425	0.003	0.003	0.000	0.000	0.000	0.000
258	A	1255	GLY	0	-0.015	0.000	45.229	0.002	0.002	0.000	0.000	0.000	0.000
259	A	1256	SER	0	-0.054	-0.055	44.443	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1257	CYS	0	-0.060	-0.015	42.142	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	1258	ARG	1	0.915	0.962	43.759	0.031	0.031	0.000	0.000	0.000	0.000
262	A	1259	SER	0	0.000	-0.051	41.671	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	1260	ILE	0	0.041	0.005	36.479	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1261	ASN	0	0.050	0.048	38.629	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	1262	LEU	0	0.012	-0.007	31.101	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	1263	LYS	1	0.875	0.943	33.845	0.077	0.077	0.000	0.000	0.000	0.000
267	A	1264	ILE	0	0.057	0.021	27.219	0.000	0.000	0.000	0.000	0.000	0.000
268	A	1265	PRO	0	0.017	-0.007	29.392	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	1266	ARG	1	0.787	0.879	30.526	0.079	0.079	0.000	0.000	0.000	0.000
270	A	1267	VAL	0	0.020	0.006	28.735	0.005	0.005	0.000	0.000	0.000	0.000
271	A	1268	GLY	0	-0.039	-0.006	27.583	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1269	GLY	0	0.009	0.004	24.553	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	1270	ILE	0	-0.011	-0.011	22.347	0.020	0.020	0.000	0.000	0.000	0.000
274	A	1271	HIS	0	0.025	0.017	20.662	0.016	0.016	0.000	0.000	0.000	0.000
275	A	1272	GLU	-1	-0.789	-0.897	23.142	-0.088	-0.088	0.000	0.000	0.000	0.000
276	A	1273	ALA	0	0.008	0.001	26.525	0.014	0.014	0.000	0.000	0.000	0.000
277	A	1274	LEU	0	-0.028	-0.021	22.828	0.012	0.012	0.000	0.000	0.000	0.000
278	A	1275	LYS	1	0.877	0.954	24.648	0.116	0.116	0.000	0.000	0.000	0.000
279	A	1276	ILE	0	0.011	0.010	27.834	0.010	0.010	0.000	0.000	0.000	0.000
280	A	1277	ALA	0	0.009	0.000	30.020	0.008	0.008	0.000	0.000	0.000	0.000
281	A	1278	ALA	0	-0.012	0.002	28.917	0.007	0.007	0.000	0.000	0.000	0.000
282	A	1279	PHE	0	0.086	0.038	31.019	0.007	0.007	0.000	0.000	0.000	0.000
283	A	1280	CYS	0	-0.052	-0.010	33.369	0.005	0.005	0.000	0.000	0.000	0.000
284	A	1281	GLN	0	-0.054	-0.031	33.987	0.006	0.006	0.000	0.000	0.000	0.000
285	A	1282	GLU	-1	-0.961	-0.976	31.471	-0.038	-0.038	0.000	0.000	0.000	0.000
286	A	1283	ASN	0	-0.110	-0.062	36.055	0.008	0.008	0.000	0.000	0.000	0.000
287	A	1284	ASP	-1	-0.928	-0.942	39.064	-0.029	-0.029	0.000	0.000	0.000	0.000
288	A	1285	LEU	0	-0.058	-0.023	38.175	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1286	LEU	0	-0.071	-0.039	38.924	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	1287	VAL	0	0.040	0.026	34.685	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	1288	TRP	0	-0.043	-0.054	37.439	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	1289	LEU	0	-0.003	0.006	32.295	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	1290	GLY	0	0.042	0.026	36.244	0.004	0.004	0.000	0.000	0.000	0.000
294	A	1291	GLY	0	-0.008	-0.006	36.255	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	1292	MET	0	-0.076	-0.049	35.464	0.003	0.003	0.000	0.000	0.000	0.000
296	A	1293	PHE	0	-0.053	-0.030	37.192	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	1294	GLU	-1	-0.762	-0.880	32.277	-0.113	-0.113	0.000	0.000	0.000	0.000
298	A	1295	SER	0	0.041	0.023	31.869	0.006	0.006	0.000	0.000	0.000	0.000
299	A	1296	GLY	0	0.027	-0.025	32.800	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	1297	VAL	0	-0.012	-0.003	26.610	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	1298	GLY	0	0.045	0.016	28.494	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	1299	ARG	1	0.781	0.895	30.075	0.108	0.108	0.000	0.000	0.000	0.000
303	A	1300	ALA	0	0.012	0.007	28.475	0.007	0.007	0.000	0.000	0.000	0.000
304	A	1301	LEU	0	0.027	0.020	24.944	0.001	0.001	0.000	0.000	0.000	0.000
305	A	1302	ASN	0	-0.024	-0.024	27.926	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1303	LEU	0	-0.023	-0.015	31.190	0.007	0.007	0.000	0.000	0.000	0.000
307	A	1304	GLN	0	0.011	-0.014	24.942	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	1305	PHE	0	-0.001	0.019	26.487	0.007	0.007	0.000	0.000	0.000	0.000
309	A	1306	ALA	0	0.008	0.003	29.036	0.009	0.009	0.000	0.000	0.000	0.000
310	A	1307	SER	0	-0.029	-0.023	29.959	0.010	0.010	0.000	0.000	0.000	0.000
311	A	1308	GLN	0	-0.024	0.008	28.565	0.013	0.013	0.000	0.000	0.000	0.000
312	A	1309	PRO	0	-0.041	-0.027	31.702	0.003	0.003	0.000	0.000	0.000	0.000
313	A	1310	THR	0	0.017	0.012	32.855	0.005	0.005	0.000	0.000	0.000	0.000
314	A	1311	PHE	0	-0.007	0.015	31.934	0.002	0.002	0.000	0.000	0.000	0.000
315	A	1312	SER	0	-0.010	-0.008	36.467	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	1313	PHE	0	0.016	-0.005	39.856	0.002	0.002	0.000	0.000	0.000	0.000
317	A	1314	PRO	0	0.013	0.010	40.099	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	1315	GLY	0	0.071	0.031	38.585	0.002	0.002	0.000	0.000	0.000	0.000
319	A	1316	ASP	-1	-0.853	-0.894	39.443	-0.065	-0.065	0.000	0.000	0.000	0.000
320	A	1317	ILE	0	0.009	0.010	34.650	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	1318	SER	0	0.011	-0.013	38.368	0.005	0.005	0.000	0.000	0.000	0.000
322	A	1319	ALA	0	0.060	0.020	38.447	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	1320	THR	0	0.031	-0.023	36.304	0.003	0.003	0.000	0.000	0.000	0.000
324	A	1321	GLU	-1	-0.819	-0.913	39.170	-0.083	-0.083	0.000	0.000	0.000	0.000
325	A	1322	ARG	1	0.811	0.929	42.486	0.068	0.068	0.000	0.000	0.000	0.000
326	A	1323	TYR	0	-0.032	-0.029	40.878	0.004	0.004	0.000	0.000	0.000	0.000
327	A	1324	PHE	0	0.003	0.006	38.470	0.001	0.001	0.000	0.000	0.000	0.000
328	A	1325	TYR	0	-0.029	-0.008	42.579	0.002	0.002	0.000	0.000	0.000	0.000
329	A	1326	GLU	-1	-0.794	-0.854	40.024	-0.086	-0.086	0.000	0.000	0.000	0.000
330	A	1327	ASP	-1	-0.700	-0.831	35.041	-0.121	-0.121	0.000	0.000	0.000	0.000
331	A	1328	ILE	0	-0.022	-0.006	31.286	0.002	0.002	0.000	0.000	0.000	0.000
332	A	1329	ILE	0	-0.035	0.000	30.261	-0.013	-0.013	0.000	0.000	0.000	0.000
333	A	1330	THR	0	-0.029	-0.042	30.554	0.009	0.009	0.000	0.000	0.000	0.000
334	A	1331	GLU	-1	-0.942	-0.963	32.736	-0.099	-0.099	0.000	0.000	0.000	0.000
335	A	1332	PRO	0	0.000	0.028	34.558	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	1333	PHE	0	-0.013	-0.023	31.834	0.002	0.002	0.000	0.000	0.000	0.000
337	A	1334	ILE	0	0.018	0.011	36.840	0.005	0.005	0.000	0.000	0.000	0.000
338	A	1335	LEU	0	-0.022	-0.024	38.899	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	1336	GLU	-1	-0.957	-0.985	41.635	-0.057	-0.057	0.000	0.000	0.000	0.000
340	A	1337	GLN	0	-0.049	-0.030	44.264	0.000	0.000	0.000	0.000	0.000	0.000
341	A	1338	GLY	0	0.036	0.028	44.983	0.001	0.001	0.000	0.000	0.000	0.000
342	A	1339	THR	0	-0.053	-0.025	39.752	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	1340	MET	0	-0.032	0.004	37.120	0.000	0.000	0.000	0.000	0.000	0.000
344	A	1341	THR	0	-0.027	-0.011	33.846	0.003	0.003	0.000	0.000	0.000	0.000
345	A	1342	VAL	0	-0.023	-0.003	29.751	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	1343	PRO	0	0.012	0.018	28.349	0.004	0.004	0.000	0.000	0.000	0.000
347	A	1344	GLN	0	-0.035	-0.020	27.336	0.005	0.005	0.000	0.000	0.000	0.000
348	A	1345	GLY	0	0.020	0.007	24.662	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	1346	LEU	0	0.008	-0.003	18.093	0.003	0.003	0.000	0.000	0.000	0.000
350	A	1347	GLY	0	0.047	0.031	20.367	0.001	0.001	0.000	0.000	0.000	0.000
351	A	1348	ILE	0	-0.010	-0.015	21.130	0.028	0.028	0.000	0.000	0.000	0.000
352	A	1349	GLY	0	-0.032	-0.004	24.005	0.020	0.020	0.000	0.000	0.000	0.000
353	A	1350	VAL	0	-0.019	0.000	25.660	0.018	0.018	0.000	0.000	0.000	0.000
354	A	1351	THR	0	0.000	-0.017	25.762	-0.024	-0.024	0.000	0.000	0.000	0.000
355	A	1352	LEU	0	0.012	0.020	26.117	0.016	0.016	0.000	0.000	0.000	0.000
356	A	1353	SER	0	0.019	0.015	29.017	0.002	0.002	0.000	0.000	0.000	0.000
357	A	1354	GLN	0	0.083	0.020	27.847	0.012	0.012	0.000	0.000	0.000	0.000
358	A	1355	THR	0	0.001	0.004	32.276	0.003	0.003	0.000	0.000	0.000	0.000
359	A	1356	ASN	0	-0.009	-0.043	35.683	0.007	0.007	0.000	0.000	0.000	0.000
360	A	1357	LEU	0	0.013	0.017	29.820	0.003	0.003	0.000	0.000	0.000	0.000
361	A	1358	LEU	0	-0.036	0.015	34.284	0.002	0.002	0.000	0.000	0.000	0.000
362	A	1359	LYS	1	0.792	0.882	36.329	0.095	0.095	0.000	0.000	0.000	0.000
363	A	1360	TYR	0	-0.071	-0.061	37.323	0.006	0.006	0.000	0.000	0.000	0.000
364	A	1361	SER	0	-0.041	-0.043	33.811	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	1362	GLN	0	0.018	0.027	34.819	0.000	0.000	0.000	0.000	0.000	0.000
366	A	1363	TYR	0	-0.077	-0.100	25.700	0.000	0.000	0.000	0.000	0.000	0.000
367	A	1364	GLN	0	0.008	-0.003	28.363	0.011	0.011	0.000	0.000	0.000	0.000
368	A	1365	LYS	1	0.893	0.952	21.111	0.266	0.266	0.000	0.000	0.000	0.000
369	A	1366	ILE	0	-0.036	-0.014	23.210	0.010	0.010	0.000	0.000	0.000	0.000
370	A	1367	MET	0	0.045	0.038	18.019	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:998:GLY)