FMO DATABASE

FMODB ID: 4LN1N

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	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	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6427991.807332
FMO2-HF: Nuclear repulsion	6281617.720849
FMO2-HF: Total energy	-146374.086483
FMO2-MP2: Total energy	-146804.081169

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.
-4.43	-1.638	0.26	-1.504	-1.548	-0.002

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 : -0.001 / q_NPA : 0.000

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	0.063	0.027	3.102	-1.341	1.422	0.261	-1.500	-1.524	-0.002
4	A	1001	MET	0	-0.076	-0.036	5.554	-0.120	-0.120	0.000	0.000	0.000	0.000
5	A	1002	ASN	0	-0.025	-0.007	7.810	0.439	0.439	0.000	0.000	0.000	0.000
6	A	1003	ILE	0	0.020	0.001	9.384	0.028	0.028	0.000	0.000	0.000	0.000
7	A	1004	GLN	0	-0.022	-0.001	12.463	0.083	0.083	0.000	0.000	0.000	0.000
8	A	1005	SER	0	-0.127	-0.067	15.052	0.066	0.066	0.000	0.000	0.000	0.000
9	A	1006	ILE	0	0.065	0.028	18.083	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	1007	GLU	-1	-0.846	-0.890	20.710	-0.208	-0.208	0.000	0.000	0.000	0.000
11	A	1008	THR	0	-0.012	-0.009	24.135	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	1009	TYR	0	0.021	0.006	26.360	0.014	0.014	0.000	0.000	0.000	0.000
13	A	1010	GLN	0	-0.014	0.004	30.397	0.002	0.002	0.000	0.000	0.000	0.000
14	A	1011	VAL	0	-0.007	-0.024	32.553	0.007	0.007	0.000	0.000	0.000	0.000
15	A	1012	ARG	1	0.731	0.832	35.343	0.095	0.095	0.000	0.000	0.000	0.000
16	A	1013	LEU	0	0.011	0.017	36.885	0.002	0.002	0.000	0.000	0.000	0.000
17	A	1014	PRO	0	0.030	0.014	39.874	0.003	0.003	0.000	0.000	0.000	0.000
18	A	1015	LEU	0	-0.023	0.002	42.542	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	1016	LYS	1	0.776	0.872	44.753	0.106	0.106	0.000	0.000	0.000	0.000
20	A	1017	THR	0	-0.075	-0.046	47.370	0.004	0.004	0.000	0.000	0.000	0.000
21	A	1018	PRO	0	-0.019	-0.003	47.633	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	1019	PHE	0	0.031	0.028	41.891	0.001	0.001	0.000	0.000	0.000	0.000
23	A	1020	VAL	0	-0.005	-0.007	47.803	0.003	0.003	0.000	0.000	0.000	0.000
24	A	1021	THR	0	0.026	0.016	46.155	0.001	0.001	0.000	0.000	0.000	0.000
25	A	1022	SER	0	-0.020	-0.019	49.547	0.002	0.002	0.000	0.000	0.000	0.000
26	A	1023	TYR	0	-0.002	-0.012	47.214	0.004	0.004	0.000	0.000	0.000	0.000
27	A	1024	GLY	0	0.018	0.024	50.006	0.001	0.001	0.000	0.000	0.000	0.000
28	A	1025	ARG	1	0.849	0.911	49.375	0.062	0.062	0.000	0.000	0.000	0.000
29	A	1026	LEU	0	0.033	0.019	43.227	0.001	0.001	0.000	0.000	0.000	0.000
30	A	1027	GLU	-1	-0.886	-0.931	46.814	-0.070	-0.070	0.000	0.000	0.000	0.000
31	A	1028	GLU	-1	-0.830	-0.902	41.743	-0.090	-0.090	0.000	0.000	0.000	0.000
32	A	1029	LYS	1	0.827	0.914	36.021	0.133	0.133	0.000	0.000	0.000	0.000
33	A	1030	ALA	0	0.002	0.006	37.950	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	1031	PHE	0	-0.018	-0.021	32.211	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	1032	ASP	-1	-0.721	-0.815	30.115	-0.133	-0.133	0.000	0.000	0.000	0.000
36	A	1033	LEU	0	-0.013	0.000	27.747	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	1034	PHE	0	-0.007	-0.020	23.262	0.013	0.013	0.000	0.000	0.000	0.000
38	A	1035	VAL	0	-0.006	-0.010	21.240	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	1036	ILE	0	-0.003	0.007	15.944	0.025	0.025	0.000	0.000	0.000	0.000
40	A	1037	THR	0	0.052	0.027	16.280	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	1038	ASP	-1	-0.748	-0.856	11.083	-1.189	-1.189	0.000	0.000	0.000	0.000
42	A	1039	GLU	-1	-0.782	-0.908	8.066	-1.828	-1.828	0.000	0.000	0.000	0.000
43	A	1040	GLN	0	-0.115	-0.050	7.680	0.246	0.246	0.000	0.000	0.000	0.000
44	A	1041	GLY	0	-0.031	0.004	11.873	0.104	0.104	0.000	0.000	0.000	0.000
45	A	1042	ASN	0	-0.073	-0.031	12.144	0.185	0.185	0.000	0.000	0.000	0.000
46	A	1043	GLN	0	-0.012	-0.033	15.680	0.032	0.032	0.000	0.000	0.000	0.000
47	A	1044	GLY	0	-0.017	0.009	18.286	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	1045	PHE	0	-0.041	-0.050	19.209	0.037	0.037	0.000	0.000	0.000	0.000
49	A	1046	GLY	0	0.056	0.035	22.873	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	1047	GLU	-1	-0.800	-0.880	24.541	-0.173	-0.173	0.000	0.000	0.000	0.000
51	A	1048	LEU	0	-0.018	0.005	28.122	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	1049	VAL	0	-0.001	-0.023	30.035	0.009	0.009	0.000	0.000	0.000	0.000
53	A	1050	ALA	0	0.016	0.016	33.257	0.008	0.008	0.000	0.000	0.000	0.000
54	A	1051	PHE	0	0.040	0.027	35.295	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	1052	GLU	-1	-0.806	-0.887	38.753	-0.093	-0.093	0.000	0.000	0.000	0.000
56	A	1053	GLN	0	-0.043	-0.037	40.775	0.004	0.004	0.000	0.000	0.000	0.000
57	A	1054	PRO	0	-0.039	-0.009	41.333	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	1055	ASP	-1	-0.886	-0.935	42.387	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	1056	TYR	0	-0.080	-0.051	37.715	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	1057	VAL	0	0.015	-0.006	36.712	0.001	0.001	0.000	0.000	0.000	0.000
61	A	1058	GLN	0	0.042	0.015	37.252	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	1059	GLU	-1	-0.765	-0.858	33.224	-0.112	-0.112	0.000	0.000	0.000	0.000
63	A	1060	THR	0	0.046	0.029	36.456	0.001	0.001	0.000	0.000	0.000	0.000
64	A	1061	LEU	0	-0.037	-0.017	33.516	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	1062	VAL	0	0.033	0.003	34.210	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	1063	THR	0	-0.019	-0.024	34.825	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	1064	GLU	-1	-0.741	-0.864	31.018	-0.121	-0.121	0.000	0.000	0.000	0.000
68	A	1065	ARG	1	0.853	0.892	30.156	0.110	0.110	0.000	0.000	0.000	0.000
69	A	1066	PHE	0	-0.028	-0.010	29.941	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	1067	ILE	0	0.005	-0.007	28.402	0.002	0.002	0.000	0.000	0.000	0.000
71	A	1068	ILE	0	0.002	0.012	24.947	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	1069	GLN	0	0.005	0.006	25.134	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	1070	GLN	0	-0.080	-0.027	26.131	0.012	0.012	0.000	0.000	0.000	0.000
74	A	1071	HIS	0	-0.004	-0.014	25.952	0.004	0.004	0.000	0.000	0.000	0.000
75	A	1072	LEU	0	0.006	0.012	23.306	0.000	0.000	0.000	0.000	0.000	0.000
76	A	1073	ILE	0	0.023	0.013	20.380	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	1074	PRO	0	-0.011	-0.013	19.685	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	1075	LEU	0	0.042	0.025	19.315	0.004	0.004	0.000	0.000	0.000	0.000
79	A	1076	LEU	0	-0.045	-0.011	15.757	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	1077	LEU	0	-0.066	-0.040	15.080	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	1078	THR	0	-0.083	-0.044	15.027	0.036	0.036	0.000	0.000	0.000	0.000
82	A	1079	GLU	-1	-0.896	-0.942	12.220	0.056	0.056	0.000	0.000	0.000	0.000
83	A	1080	ALA	0	-0.068	-0.020	6.979	-0.104	-0.104	0.000	0.000	0.000	0.000
84	A	1081	ILE	0	-0.012	-0.014	8.311	-0.112	-0.112	0.000	0.000	0.000	0.000
85	A	1082	GLU	-1	-0.840	-0.904	4.832	-2.604	-2.575	-0.001	-0.004	-0.024	0.000
86	A	1083	GLN	0	-0.035	-0.017	8.808	-0.215	-0.215	0.000	0.000	0.000	0.000
87	A	1084	PRO	0	0.047	0.022	12.222	0.098	0.098	0.000	0.000	0.000	0.000
88	A	1085	GLN	0	-0.040	-0.021	15.198	0.088	0.088	0.000	0.000	0.000	0.000
89	A	1086	GLU	-1	-0.802	-0.900	11.449	-0.572	-0.572	0.000	0.000	0.000	0.000
90	A	1087	VAL	0	0.013	0.016	15.966	0.054	0.054	0.000	0.000	0.000	0.000
91	A	1088	SER	0	-0.025	-0.022	17.901	0.040	0.040	0.000	0.000	0.000	0.000
92	A	1089	THR	0	0.001	-0.001	18.520	0.033	0.033	0.000	0.000	0.000	0.000
93	A	1090	ILE	0	0.023	0.025	16.045	0.033	0.033	0.000	0.000	0.000	0.000
94	A	1091	PHE	0	-0.004	-0.030	19.406	0.025	0.025	0.000	0.000	0.000	0.000
95	A	1092	GLU	-1	-0.951	-0.955	22.640	-0.095	-0.095	0.000	0.000	0.000	0.000
96	A	1093	GLU	-1	-0.938	-0.982	23.504	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	1094	VAL	0	0.010	0.019	25.374	0.012	0.012	0.000	0.000	0.000	0.000
98	A	1095	LYS	1	0.832	0.923	27.699	0.066	0.066	0.000	0.000	0.000	0.000
99	A	1096	GLY	0	0.020	0.005	31.024	0.001	0.001	0.000	0.000	0.000	0.000
100	A	1097	HIS	1	0.826	0.883	29.774	0.092	0.092	0.000	0.000	0.000	0.000
101	A	1098	TRP	0	0.035	0.038	29.153	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	1099	MET	0	0.010	0.004	28.652	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	1100	GLY	0	0.027	0.014	28.492	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	1101	LYS	1	0.817	0.905	24.887	0.127	0.127	0.000	0.000	0.000	0.000
105	A	1102	ALA	0	0.028	0.018	23.977	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	1103	ALA	0	-0.008	0.030	24.628	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	1104	LEU	0	0.000	-0.001	20.821	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	1105	GLU	-1	-0.721	-0.852	20.012	-0.369	-0.369	0.000	0.000	0.000	0.000
109	A	1106	THR	0	-0.023	-0.051	20.148	-0.043	-0.043	0.000	0.000	0.000	0.000
110	A	1107	ALA	0	0.017	0.020	20.398	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	1108	ILE	0	-0.004	-0.002	14.650	-0.057	-0.057	0.000	0.000	0.000	0.000
112	A	1109	TRP	0	-0.016	-0.019	16.082	-0.117	-0.117	0.000	0.000	0.000	0.000
113	A	1110	ASP	-1	-0.757	-0.844	17.726	-0.505	-0.505	0.000	0.000	0.000	0.000
114	A	1111	LEU	0	-0.001	-0.005	13.396	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	1112	TYR	0	0.005	-0.023	10.703	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	1113	ALA	0	-0.021	-0.008	13.857	-0.087	-0.087	0.000	0.000	0.000	0.000
117	A	1114	LYS	1	0.800	0.878	16.313	0.460	0.460	0.000	0.000	0.000	0.000
118	A	1115	ARG	1	0.827	0.908	6.301	2.899	2.899	0.000	0.000	0.000	0.000
119	A	1116	GLN	0	-0.063	-0.025	10.522	-0.330	-0.330	0.000	0.000	0.000	0.000
120	A	1117	GLN	0	-0.092	-0.043	13.636	0.181	0.181	0.000	0.000	0.000	0.000
121	A	1118	LYS	1	0.871	0.932	16.565	0.627	0.627	0.000	0.000	0.000	0.000
122	A	1119	SER	0	0.003	0.002	19.138	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	1120	LEU	0	0.031	-0.012	20.232	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	1121	THR	0	-0.004	0.007	21.835	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	1122	GLU	-1	-0.917	-0.936	20.765	-0.440	-0.440	0.000	0.000	0.000	0.000
126	A	1123	PHE	0	-0.019	-0.015	15.905	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	1124	PHE	0	-0.040	-0.017	21.114	0.015	0.015	0.000	0.000	0.000	0.000
128	A	1125	GLY	0	0.038	0.033	24.013	0.028	0.028	0.000	0.000	0.000	0.000
129	A	1126	PRO	0	-0.018	-0.026	25.862	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	1127	THR	0	0.037	0.016	27.402	0.005	0.005	0.000	0.000	0.000	0.000
131	A	1128	ARG	1	0.789	0.884	30.162	0.162	0.162	0.000	0.000	0.000	0.000
132	A	1129	ARG	1	0.974	0.979	30.080	0.207	0.207	0.000	0.000	0.000	0.000
133	A	1130	LYS	1	0.900	0.944	33.421	0.137	0.137	0.000	0.000	0.000	0.000
134	A	1131	ILE	0	0.019	0.016	34.368	0.002	0.002	0.000	0.000	0.000	0.000
135	A	1132	PRO	0	-0.004	0.024	37.847	0.000	0.000	0.000	0.000	0.000	0.000
136	A	1133	VAL	0	-0.008	-0.010	38.662	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	1134	GLY	0	0.029	-0.004	41.313	0.006	0.006	0.000	0.000	0.000	0.000
138	A	1135	ILE	0	-0.069	-0.014	43.900	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	1136	SER	0	0.009	-0.006	45.043	0.002	0.002	0.000	0.000	0.000	0.000
140	A	1137	LEU	0	-0.040	-0.014	47.732	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1138	GLY	0	0.007	0.002	51.309	0.001	0.001	0.000	0.000	0.000	0.000
142	A	1139	ILE	0	-0.006	-0.006	52.718	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1140	GLN	0	0.021	0.003	56.138	0.001	0.001	0.000	0.000	0.000	0.000
144	A	1141	GLU	-1	-0.869	-0.924	59.008	-0.050	-0.050	0.000	0.000	0.000	0.000
145	A	1142	ASP	-1	-0.876	-0.927	62.320	-0.049	-0.049	0.000	0.000	0.000	0.000
146	A	1143	LEU	0	0.038	0.016	61.666	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	1144	PRO	0	-0.011	-0.002	62.395	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	1145	GLN	0	-0.050	-0.025	59.876	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	1146	LEU	0	0.029	0.030	56.082	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	1147	LEU	0	0.006	-0.009	58.184	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	1148	LYS	1	0.967	0.983	59.618	0.056	0.056	0.000	0.000	0.000	0.000
152	A	1149	GLN	0	-0.010	-0.015	54.888	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1150	VAL	0	0.012	0.010	54.571	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	1151	GLN	0	-0.005	-0.008	55.168	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	1152	LEU	0	-0.024	0.009	53.888	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	1153	ALA	0	-0.010	-0.015	50.814	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	1154	VAL	0	0.026	0.003	51.308	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	1155	GLU	-1	-0.955	-0.966	52.851	-0.067	-0.067	0.000	0.000	0.000	0.000
159	A	1156	LYS	1	0.875	0.933	49.730	0.080	0.080	0.000	0.000	0.000	0.000
160	A	1157	GLY	0	0.002	0.010	48.696	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	1158	TYR	0	-0.049	-0.021	44.658	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	1159	GLN	0	-0.006	-0.005	44.897	0.002	0.002	0.000	0.000	0.000	0.000
163	A	1160	ARG	1	0.805	0.891	42.987	0.105	0.105	0.000	0.000	0.000	0.000
164	A	1161	VAL	0	-0.016	-0.010	47.599	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	1162	LYS	1	0.794	0.898	43.971	0.097	0.097	0.000	0.000	0.000	0.000
166	A	1163	LEU	0	0.023	0.006	48.911	0.000	0.000	0.000	0.000	0.000	0.000
167	A	1164	LYS	1	0.895	0.958	50.000	0.070	0.070	0.000	0.000	0.000	0.000
168	A	1165	ILE	0	-0.042	-0.024	52.130	0.002	0.002	0.000	0.000	0.000	0.000
169	A	1166	ARG	1	0.949	0.971	54.148	0.051	0.051	0.000	0.000	0.000	0.000
170	A	1167	PRO	0	0.061	0.027	56.756	0.001	0.001	0.000	0.000	0.000	0.000
171	A	1168	GLY	0	-0.032	0.000	59.660	0.001	0.001	0.000	0.000	0.000	0.000
172	A	1169	TYR	0	-0.049	-0.042	56.985	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	1170	ASP	-1	-0.691	-0.826	57.981	-0.053	-0.053	0.000	0.000	0.000	0.000
174	A	1171	VAL	0	-0.043	-0.056	59.025	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	1172	GLU	-1	-0.929	-0.953	61.223	-0.046	-0.046	0.000	0.000	0.000	0.000
176	A	1173	PRO	0	0.039	0.012	58.499	0.000	0.000	0.000	0.000	0.000	0.000
177	A	1174	VAL	0	-0.007	-0.001	55.988	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	1175	ALA	0	0.001	0.001	58.610	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	1176	LEU	0	0.006	0.008	61.821	0.000	0.000	0.000	0.000	0.000	0.000
180	A	1177	ILE	0	0.012	0.000	55.860	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1178	ARG	1	0.730	0.854	53.588	0.065	0.065	0.000	0.000	0.000	0.000
182	A	1179	GLN	0	-0.013	0.000	59.348	0.001	0.001	0.000	0.000	0.000	0.000
183	A	1180	HIS	0	-0.071	-0.048	61.295	0.002	0.002	0.000	0.000	0.000	0.000
184	A	1181	PHE	0	-0.004	-0.004	56.479	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	1182	PRO	0	0.001	0.002	57.131	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	1183	ASN	0	-0.015	-0.015	55.033	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1184	LEU	0	-0.013	0.017	51.351	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	1185	PRO	0	0.025	0.017	48.324	0.002	0.002	0.000	0.000	0.000	0.000
189	A	1186	LEU	0	0.005	0.008	50.106	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	1187	MET	0	-0.044	0.006	43.693	0.002	0.002	0.000	0.000	0.000	0.000
191	A	1188	VAL	0	0.019	0.005	49.617	0.001	0.001	0.000	0.000	0.000	0.000
192	A	1189	ASP	-1	-0.823	-0.910	46.725	-0.085	-0.085	0.000	0.000	0.000	0.000
193	A	1190	ALA	0	0.006	0.006	49.229	0.002	0.002	0.000	0.000	0.000	0.000
194	A	1191	ASN	0	-0.013	-0.001	47.499	0.002	0.002	0.000	0.000	0.000	0.000
195	A	1192	SER	0	-0.032	-0.017	48.143	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1193	ALA	0	-0.087	-0.037	50.335	0.003	0.003	0.000	0.000	0.000	0.000
197	A	1194	TYR	0	-0.059	-0.060	53.580	0.002	0.002	0.000	0.000	0.000	0.000
198	A	1195	THR	0	-0.039	-0.034	54.430	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1196	LEU	0	0.052	0.024	55.319	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1197	ALA	0	-0.020	-0.012	57.197	0.001	0.001	0.000	0.000	0.000	0.000
201	A	1198	ASP	-1	-0.823	-0.890	58.535	-0.044	-0.044	0.000	0.000	0.000	0.000
202	A	1199	LEU	0	0.031	0.019	57.406	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	1200	PRO	0	0.027	0.000	59.567	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1201	GLN	0	-0.076	-0.042	60.658	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	1202	LEU	0	0.064	0.037	55.294	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1203	GLN	0	0.036	0.007	57.721	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	1204	ARG	1	0.831	0.913	59.501	0.041	0.041	0.000	0.000	0.000	0.000
208	A	1205	LEU	0	0.046	0.012	55.397	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1206	ASP	-1	-0.772	-0.851	55.519	-0.057	-0.057	0.000	0.000	0.000	0.000
210	A	1207	HIS	0	-0.061	-0.025	57.405	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	1208	TYR	0	0.049	0.027	57.441	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1209	GLN	0	-0.017	0.005	54.629	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	1210	LEU	0	0.041	0.027	52.114	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	1211	ALA	0	-0.043	-0.015	46.972	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1212	MET	0	-0.024	-0.023	43.185	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	1213	ILE	0	0.000	0.001	48.510	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1214	GLU	-1	-0.790	-0.893	43.137	-0.097	-0.097	0.000	0.000	0.000	0.000
218	A	1215	GLN	0	0.022	0.003	44.139	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1216	PRO	0	0.037	0.010	47.382	0.001	0.001	0.000	0.000	0.000	0.000
220	A	1217	PHE	0	-0.001	0.006	50.208	0.003	0.003	0.000	0.000	0.000	0.000
221	A	1218	ALA	0	0.066	0.033	49.031	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	1219	ALA	0	0.059	0.028	43.978	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	1220	ASP	-1	-0.904	-0.952	43.695	-0.063	-0.063	0.000	0.000	0.000	0.000
224	A	1221	ASP	-1	-0.752	-0.869	44.842	-0.054	-0.054	0.000	0.000	0.000	0.000
225	A	1222	PHE	0	-0.032	-0.009	40.227	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	1223	LEU	0	-0.001	-0.012	46.334	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1224	ASP	-1	-0.864	-0.936	49.728	-0.045	-0.045	0.000	0.000	0.000	0.000
228	A	1225	HIS	0	-0.053	-0.050	47.914	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1226	ALA	0	-0.005	0.012	48.508	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1227	GLN	0	-0.078	-0.040	50.041	0.002	0.002	0.000	0.000	0.000	0.000
231	A	1228	LEU	0	0.027	0.015	52.523	0.001	0.001	0.000	0.000	0.000	0.000
232	A	1229	GLN	0	0.002	-0.009	48.329	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	1230	ARG	1	0.872	0.938	50.177	0.048	0.048	0.000	0.000	0.000	0.000
234	A	1231	GLU	-1	-0.955	-0.963	53.680	-0.041	-0.041	0.000	0.000	0.000	0.000
235	A	1232	LEU	0	-0.066	-0.010	53.148	0.001	0.001	0.000	0.000	0.000	0.000
236	A	1233	LYS	1	0.862	0.929	53.335	0.050	0.050	0.000	0.000	0.000	0.000
237	A	1234	THR	0	-0.066	-0.060	51.127	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	1235	ARG	1	0.803	0.910	43.715	0.085	0.085	0.000	0.000	0.000	0.000
239	A	1236	ILE	0	0.043	0.034	47.038	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	1237	CYS	0	-0.036	-0.014	42.794	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	1238	LEU	0	0.037	0.029	41.797	0.003	0.003	0.000	0.000	0.000	0.000
242	A	1239	ASP	-1	-0.735	-0.836	39.519	-0.115	-0.115	0.000	0.000	0.000	0.000
243	A	1240	GLU	-1	-0.873	-0.934	38.999	-0.092	-0.092	0.000	0.000	0.000	0.000
244	A	1241	ASN	0	-0.014	-0.016	38.886	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	1242	ILE	0	-0.068	-0.020	35.258	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1243	ARG	1	0.794	0.862	33.519	0.103	0.103	0.000	0.000	0.000	0.000
247	A	1244	SER	0	-0.035	-0.038	31.038	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	1245	LEU	0	0.051	0.018	30.067	0.008	0.008	0.000	0.000	0.000	0.000
249	A	1246	LYS	1	0.927	0.953	31.799	0.090	0.090	0.000	0.000	0.000	0.000
250	A	1247	ASP	-1	-0.786	-0.866	34.210	-0.091	-0.091	0.000	0.000	0.000	0.000
251	A	1248	CYS	0	-0.020	-0.004	34.833	0.003	0.003	0.000	0.000	0.000	0.000
252	A	1249	GLN	0	-0.011	-0.006	33.422	0.007	0.007	0.000	0.000	0.000	0.000
253	A	1250	VAL	0	-0.005	0.002	37.543	0.006	0.006	0.000	0.000	0.000	0.000
254	A	1251	ALA	0	0.039	0.014	40.143	0.004	0.004	0.000	0.000	0.000	0.000
255	A	1252	LEU	0	-0.028	-0.007	40.043	0.004	0.004	0.000	0.000	0.000	0.000
256	A	1253	ALA	0	-0.028	-0.014	41.710	0.004	0.004	0.000	0.000	0.000	0.000
257	A	1254	LEU	0	-0.037	-0.013	43.424	0.005	0.005	0.000	0.000	0.000	0.000
258	A	1255	GLY	0	-0.003	0.000	45.228	0.003	0.003	0.000	0.000	0.000	0.000
259	A	1256	SER	0	-0.050	-0.048	44.453	0.001	0.001	0.000	0.000	0.000	0.000
260	A	1257	CYS	0	-0.060	-0.016	42.108	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1258	ARG	1	0.892	0.943	43.734	0.065	0.065	0.000	0.000	0.000	0.000
262	A	1259	SER	0	-0.032	-0.034	41.677	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	1260	ILE	0	0.057	0.010	36.443	0.003	0.003	0.000	0.000	0.000	0.000
264	A	1261	ASN	0	0.038	0.021	38.688	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	1262	LEU	0	-0.003	-0.007	31.159	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1263	LYS	1	0.833	0.908	33.855	0.112	0.112	0.000	0.000	0.000	0.000
267	A	1264	ILE	0	0.051	0.017	27.102	0.003	0.003	0.000	0.000	0.000	0.000
268	A	1265	PRO	0	0.024	-0.003	29.399	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	1266	ARG	1	0.782	0.869	30.532	0.123	0.123	0.000	0.000	0.000	0.000
270	A	1267	VAL	0	0.011	0.001	28.912	0.009	0.009	0.000	0.000	0.000	0.000
271	A	1268	GLY	0	-0.030	0.001	27.589	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1269	GLY	0	0.002	0.001	24.564	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	1270	ILE	0	-0.017	-0.020	22.306	0.022	0.022	0.000	0.000	0.000	0.000
274	A	1271	HIS	0	0.017	0.018	20.612	0.025	0.025	0.000	0.000	0.000	0.000
275	A	1272	GLU	-1	-0.778	-0.884	23.142	-0.147	-0.147	0.000	0.000	0.000	0.000
276	A	1273	ALA	0	0.027	0.012	26.524	0.016	0.016	0.000	0.000	0.000	0.000
277	A	1274	LEU	0	-0.034	-0.022	22.760	0.013	0.013	0.000	0.000	0.000	0.000
278	A	1275	LYS	1	0.836	0.918	24.794	0.192	0.192	0.000	0.000	0.000	0.000
279	A	1276	ILE	0	0.010	0.011	27.833	0.014	0.014	0.000	0.000	0.000	0.000
280	A	1277	ALA	0	0.015	0.004	30.008	0.011	0.011	0.000	0.000	0.000	0.000
281	A	1278	ALA	0	-0.018	0.002	28.898	0.009	0.009	0.000	0.000	0.000	0.000
282	A	1279	PHE	0	0.087	0.042	31.018	0.011	0.011	0.000	0.000	0.000	0.000
283	A	1280	CYS	0	-0.059	-0.028	33.369	0.011	0.011	0.000	0.000	0.000	0.000
284	A	1281	GLN	0	-0.047	-0.028	33.950	0.004	0.004	0.000	0.000	0.000	0.000
285	A	1282	GLU	-1	-0.964	-0.978	31.452	-0.123	-0.123	0.000	0.000	0.000	0.000
286	A	1283	ASN	0	-0.100	-0.056	36.055	0.013	0.013	0.000	0.000	0.000	0.000
287	A	1284	ASP	-1	-0.924	-0.942	39.064	-0.084	-0.084	0.000	0.000	0.000	0.000
288	A	1285	LEU	0	-0.060	-0.025	38.164	0.005	0.005	0.000	0.000	0.000	0.000
289	A	1286	LEU	0	-0.036	-0.020	38.924	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	1287	VAL	0	0.029	0.035	34.747	0.003	0.003	0.000	0.000	0.000	0.000
291	A	1288	TRP	0	-0.037	-0.042	37.463	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	1289	LEU	0	0.007	0.008	32.264	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1290	GLY	0	0.035	0.022	36.244	0.006	0.006	0.000	0.000	0.000	0.000
294	A	1291	GLY	0	-0.004	-0.003	36.261	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	1292	MET	0	-0.079	-0.056	35.460	0.006	0.006	0.000	0.000	0.000	0.000
296	A	1293	PHE	0	-0.052	-0.026	37.199	0.001	0.001	0.000	0.000	0.000	0.000
297	A	1294	GLU	-1	-0.753	-0.869	32.604	-0.155	-0.155	0.000	0.000	0.000	0.000
298	A	1295	SER	0	0.031	0.003	31.841	0.005	0.005	0.000	0.000	0.000	0.000
299	A	1296	GLY	0	0.030	-0.028	32.806	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	1297	VAL	0	-0.013	-0.004	26.559	-0.012	-0.012	0.000	0.000	0.000	0.000
301	A	1298	GLY	0	0.039	0.016	28.501	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	1299	ARG	1	0.741	0.860	30.081	0.156	0.156	0.000	0.000	0.000	0.000
303	A	1300	ALA	0	0.009	0.006	28.512	0.004	0.004	0.000	0.000	0.000	0.000
304	A	1301	LEU	0	0.026	0.018	24.764	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	1302	ASN	0	-0.023	-0.026	27.926	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	1303	LEU	0	-0.010	-0.006	31.190	0.005	0.005	0.000	0.000	0.000	0.000
307	A	1304	GLN	0	0.006	-0.018	25.024	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	1305	PHE	0	0.001	0.016	26.262	0.001	0.001	0.000	0.000	0.000	0.000
309	A	1306	ALA	0	0.015	0.007	29.036	0.008	0.008	0.000	0.000	0.000	0.000
310	A	1307	SER	0	-0.027	-0.016	29.916	0.011	0.011	0.000	0.000	0.000	0.000
311	A	1308	GLN	0	-0.017	0.010	28.669	0.010	0.010	0.000	0.000	0.000	0.000
312	A	1309	PRO	0	-0.032	-0.021	31.702	0.011	0.011	0.000	0.000	0.000	0.000
313	A	1310	THR	0	0.013	0.011	32.746	0.009	0.009	0.000	0.000	0.000	0.000
314	A	1311	PHE	0	-0.008	0.019	31.867	0.009	0.009	0.000	0.000	0.000	0.000
315	A	1312	SER	0	-0.009	-0.004	36.467	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	1313	PHE	0	0.011	-0.012	39.856	0.005	0.005	0.000	0.000	0.000	0.000
317	A	1314	PRO	0	0.007	0.009	40.099	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	1315	GLY	0	0.076	0.041	38.583	0.005	0.005	0.000	0.000	0.000	0.000
319	A	1316	ASP	-1	-0.889	-0.934	39.471	-0.106	-0.106	0.000	0.000	0.000	0.000
320	A	1317	ILE	0	-0.006	-0.002	34.527	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	1318	SER	0	0.011	-0.012	38.368	0.007	0.007	0.000	0.000	0.000	0.000
322	A	1319	ALA	0	0.054	0.024	38.447	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	1320	THR	0	0.037	-0.009	36.332	0.004	0.004	0.000	0.000	0.000	0.000
324	A	1321	GLU	-1	-0.837	-0.926	39.170	-0.125	-0.125	0.000	0.000	0.000	0.000
325	A	1322	ARG	1	0.842	0.935	42.492	0.104	0.104	0.000	0.000	0.000	0.000
326	A	1323	TYR	0	-0.018	-0.012	40.874	0.008	0.008	0.000	0.000	0.000	0.000
327	A	1324	PHE	0	0.036	0.021	38.714	0.004	0.004	0.000	0.000	0.000	0.000
328	A	1325	TYR	0	-0.016	0.005	42.586	0.001	0.001	0.000	0.000	0.000	0.000
329	A	1326	GLU	-1	-0.769	-0.830	39.985	-0.114	-0.114	0.000	0.000	0.000	0.000
330	A	1327	ASP	-1	-0.690	-0.826	34.927	-0.169	-0.169	0.000	0.000	0.000	0.000
331	A	1328	ILE	0	-0.015	-0.018	31.265	0.005	0.005	0.000	0.000	0.000	0.000
332	A	1329	ILE	0	-0.031	0.000	30.192	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	1330	THR	0	-0.043	-0.044	30.978	0.013	0.013	0.000	0.000	0.000	0.000
334	A	1331	GLU	-1	-0.923	-0.947	32.581	-0.166	-0.166	0.000	0.000	0.000	0.000
335	A	1332	PRO	0	-0.010	0.015	34.688	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	1333	PHE	0	-0.008	-0.015	31.907	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	1334	ILE	0	0.007	0.003	36.844	0.009	0.009	0.000	0.000	0.000	0.000
338	A	1335	LEU	0	-0.018	-0.021	38.899	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	1336	GLU	-1	-0.908	-0.955	41.635	-0.123	-0.123	0.000	0.000	0.000	0.000
340	A	1337	GLN	0	-0.043	-0.040	44.264	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	1338	GLY	0	0.046	0.032	44.983	0.001	0.001	0.000	0.000	0.000	0.000
342	A	1339	THR	0	-0.048	-0.020	40.079	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	1340	MET	0	-0.024	0.007	36.946	0.002	0.002	0.000	0.000	0.000	0.000
344	A	1341	THR	0	-0.026	-0.014	33.919	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	1342	VAL	0	-0.022	-0.003	29.776	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	1343	PRO	0	0.017	0.024	28.231	0.001	0.001	0.000	0.000	0.000	0.000
347	A	1344	GLN	0	-0.045	-0.024	27.374	-0.015	-0.015	0.000	0.000	0.000	0.000
348	A	1345	GLY	0	0.016	0.004	24.868	0.004	0.004	0.000	0.000	0.000	0.000
349	A	1346	LEU	0	0.002	-0.007	18.238	0.003	0.003	0.000	0.000	0.000	0.000
350	A	1347	GLY	0	0.037	0.028	20.379	0.020	0.020	0.000	0.000	0.000	0.000
351	A	1348	ILE	0	-0.007	-0.018	21.130	0.029	0.029	0.000	0.000	0.000	0.000
352	A	1349	GLY	0	-0.027	0.002	24.030	0.031	0.031	0.000	0.000	0.000	0.000
353	A	1350	VAL	0	-0.018	-0.008	25.783	0.028	0.028	0.000	0.000	0.000	0.000
354	A	1351	THR	0	0.015	0.002	25.878	-0.032	-0.032	0.000	0.000	0.000	0.000
355	A	1352	LEU	0	0.006	0.009	26.028	0.021	0.021	0.000	0.000	0.000	0.000
356	A	1353	SER	0	0.021	0.012	29.084	0.003	0.003	0.000	0.000	0.000	0.000
357	A	1354	GLN	0	0.057	0.011	27.768	0.018	0.018	0.000	0.000	0.000	0.000
358	A	1355	THR	0	-0.001	0.001	32.304	0.006	0.006	0.000	0.000	0.000	0.000
359	A	1356	ASN	0	0.009	-0.018	35.802	0.012	0.012	0.000	0.000	0.000	0.000
360	A	1357	LEU	0	0.020	0.018	29.955	0.005	0.005	0.000	0.000	0.000	0.000
361	A	1358	LEU	0	-0.041	0.003	34.290	0.006	0.006	0.000	0.000	0.000	0.000
362	A	1359	LYS	1	0.763	0.864	36.334	0.120	0.120	0.000	0.000	0.000	0.000
363	A	1360	TYR	0	-0.069	-0.059	37.390	0.008	0.008	0.000	0.000	0.000	0.000
364	A	1361	SER	0	-0.038	-0.033	33.733	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	1362	GLN	0	-0.005	0.016	34.823	0.006	0.006	0.000	0.000	0.000	0.000
366	A	1363	TYR	0	-0.037	-0.041	25.795	0.002	0.002	0.000	0.000	0.000	0.000
367	A	1364	GLN	0	-0.005	-0.015	28.451	0.014	0.014	0.000	0.000	0.000	0.000
368	A	1365	LYS	1	0.865	0.939	21.432	0.197	0.197	0.000	0.000	0.000	0.000
369	A	1366	ILE	0	-0.045	-0.017	23.430	0.018	0.018	0.000	0.000	0.000	0.000
370	A	1367	MET	0	0.048	0.029	16.326	-0.012	-0.012	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:998:GLY)