FMO DATABASE

FMODB ID: YZ182

Calculation Name: 3KG8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KG8

Chain ID: A

ChEMBL ID:

UniProt ID: Q6DNE3

Base Structure: X-ray

Registration Date: 2023-06-22

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	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4282885.225086
FMO2-HF: Nuclear repulsion	4168656.957651
FMO2-HF: Total energy	-114228.267435
FMO2-MP2: Total energy	-114563.830087

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:943:THR)

Summations of interaction energy for fragment #1(A:943:THR)

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.
-0.564	0.938	-0.021	-0.572	-0.908	0.001

Interaction energy analysis for fragmet #1(A:943:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / 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	945	LEU	0	-0.022	0.001	3.818	1.356	2.801	-0.019	-0.557	-0.870	0.001
4	A	946	HIS	0	0.077	0.033	6.168	0.520	0.520	0.000	0.000	0.000	0.000
5	A	947	PRO	0	-0.049	-0.005	8.532	-0.215	-0.215	0.000	0.000	0.000	0.000
6	A	948	LEU	0	0.004	-0.004	9.863	-0.083	-0.083	0.000	0.000	0.000	0.000
7	A	949	ILE	0	-0.028	0.011	8.698	-0.085	-0.085	0.000	0.000	0.000	0.000
8	A	950	ASN	0	-0.013	-0.010	4.242	0.500	0.591	-0.001	-0.009	-0.081	0.000
9	A	951	GLN	0	0.024	0.006	5.136	-1.464	-1.498	-0.001	-0.006	0.043	0.000
10	A	952	LYS	1	0.963	0.998	7.394	1.105	1.105	0.000	0.000	0.000	0.000
11	A	953	PHE	0	-0.025	-0.020	10.302	-0.091	-0.091	0.000	0.000	0.000	0.000
12	A	954	GLN	0	0.027	-0.001	12.821	0.088	0.088	0.000	0.000	0.000	0.000
13	A	955	SER	0	0.034	0.012	15.790	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	956	PRO	0	0.012	0.004	18.528	0.024	0.024	0.000	0.000	0.000	0.000
15	A	957	LEU	0	-0.027	-0.019	21.404	0.030	0.030	0.000	0.000	0.000	0.000
16	A	958	SER	0	-0.037	-0.005	19.917	0.010	0.010	0.000	0.000	0.000	0.000
17	A	959	LYS	1	0.946	0.969	22.048	0.221	0.221	0.000	0.000	0.000	0.000
18	A	960	GLU	-1	-0.910	-0.959	20.961	-0.273	-0.273	0.000	0.000	0.000	0.000
19	A	961	ILE	0	-0.076	-0.022	16.103	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	962	PHE	0	0.033	0.017	14.859	0.038	0.038	0.000	0.000	0.000	0.000
21	A	963	PHE	0	-0.011	-0.009	11.687	-0.114	-0.114	0.000	0.000	0.000	0.000
22	A	964	GLU	-1	-0.808	-0.881	9.617	-0.922	-0.922	0.000	0.000	0.000	0.000
23	A	965	SER	0	-0.023	-0.043	9.092	-0.327	-0.327	0.000	0.000	0.000	0.000
24	A	966	TYR	0	-0.004	-0.001	6.647	0.046	0.046	0.000	0.000	0.000	0.000
25	A	967	PHE	0	-0.014	-0.007	11.041	0.122	0.122	0.000	0.000	0.000	0.000
26	A	968	SER	0	0.108	0.045	13.609	0.013	0.013	0.000	0.000	0.000	0.000
27	A	969	THR	0	0.014	0.003	15.088	0.021	0.021	0.000	0.000	0.000	0.000
28	A	970	GLU	-1	-0.941	-0.962	13.687	0.239	0.239	0.000	0.000	0.000	0.000
29	A	971	ASN	0	-0.045	-0.023	9.957	0.194	0.194	0.000	0.000	0.000	0.000
30	A	972	LEU	0	-0.091	-0.047	11.820	0.084	0.084	0.000	0.000	0.000	0.000
31	A	973	PRO	0	0.049	0.021	14.219	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	974	PHE	0	0.043	0.010	15.422	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	975	LEU	0	-0.005	0.001	16.621	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	976	ALA	0	-0.009	-0.008	20.017	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	977	ASP	-1	-0.828	-0.864	22.313	0.116	0.116	0.000	0.000	0.000	0.000
36	A	978	HIS	0	-0.032	-0.018	23.930	0.000	0.000	0.000	0.000	0.000	0.000
37	A	979	ILE	0	-0.011	0.011	25.184	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	980	VAL	0	0.026	-0.001	27.698	0.002	0.002	0.000	0.000	0.000	0.000
39	A	981	TYR	0	-0.047	-0.042	30.137	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	982	GLU	-1	-0.941	-0.973	30.590	0.004	0.004	0.000	0.000	0.000	0.000
41	A	983	GLN	0	0.003	0.011	26.923	0.001	0.001	0.000	0.000	0.000	0.000
42	A	984	VAL	0	0.014	0.017	20.825	0.005	0.005	0.000	0.000	0.000	0.000
43	A	985	VAL	0	0.000	0.005	23.826	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	986	VAL	0	-0.019	-0.011	19.132	0.013	0.013	0.000	0.000	0.000	0.000
45	A	987	PRO	0	0.019	0.031	21.927	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	988	GLY	0	0.078	0.019	22.905	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	989	ALA	0	0.013	0.006	23.715	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	990	SER	0	-0.015	-0.017	18.342	0.001	0.001	0.000	0.000	0.000	0.000
49	A	991	HIS	0	0.049	0.013	18.955	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	992	ILE	0	0.018	0.027	20.098	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	993	SER	0	-0.023	-0.035	18.470	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	994	LEU	0	0.001	-0.002	13.432	0.005	0.005	0.000	0.000	0.000	0.000
53	A	995	LEU	0	-0.018	-0.005	16.404	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	996	LEU	0	0.012	0.004	18.962	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	997	ALA	0	-0.014	0.014	13.370	0.013	0.013	0.000	0.000	0.000	0.000
56	A	998	ALA	0	0.028	0.007	14.310	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	999	ALA	0	-0.002	-0.001	15.525	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	1000	SER	0	-0.059	-0.022	14.554	0.025	0.025	0.000	0.000	0.000	0.000
59	A	1001	LEU	0	-0.015	-0.005	10.148	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	1002	THR	0	-0.118	-0.053	13.850	-0.070	-0.070	0.000	0.000	0.000	0.000
61	A	1003	PHE	0	-0.016	-0.023	17.038	0.004	0.004	0.000	0.000	0.000	0.000
62	A	1004	ALA	0	0.000	0.003	18.428	0.011	0.011	0.000	0.000	0.000	0.000
63	A	1005	ALA	0	-0.031	-0.015	20.279	0.024	0.024	0.000	0.000	0.000	0.000
64	A	1006	THR	0	0.045	0.010	20.927	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	1007	GLU	-1	-0.937	-0.943	21.973	0.016	0.016	0.000	0.000	0.000	0.000
66	A	1008	CYS	0	-0.098	-0.057	22.440	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	1009	GLN	0	0.036	0.014	24.923	0.019	0.019	0.000	0.000	0.000	0.000
68	A	1010	ILE	0	-0.041	-0.028	23.117	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	1011	GLU	-1	-0.934	-0.988	26.873	-0.054	-0.054	0.000	0.000	0.000	0.000
70	A	1012	ASP	-1	-0.945	-0.973	29.581	-0.085	-0.085	0.000	0.000	0.000	0.000
71	A	1013	ILE	0	-0.046	-0.018	26.629	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	1014	LEU	0	0.001	-0.007	28.571	0.012	0.012	0.000	0.000	0.000	0.000
73	A	1015	PHE	0	0.008	-0.008	25.101	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	1016	PRO	0	-0.051	-0.008	26.743	0.008	0.008	0.000	0.000	0.000	0.000
75	A	1017	GLN	0	0.047	0.021	26.639	0.003	0.003	0.000	0.000	0.000	0.000
76	A	1018	ALA	0	0.034	0.041	25.858	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	1019	LEU	0	-0.036	-0.014	18.397	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	1020	ALA	0	0.014	0.006	23.157	0.015	0.015	0.000	0.000	0.000	0.000
79	A	1021	ILE	0	-0.056	-0.036	17.682	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	1022	PRO	0	0.030	0.014	21.439	0.018	0.018	0.000	0.000	0.000	0.000
81	A	1023	GLU	-1	-0.891	-0.960	21.625	0.010	0.010	0.000	0.000	0.000	0.000
82	A	1024	GLN	0	-0.081	-0.042	19.684	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	1025	GLY	0	0.038	0.046	19.007	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	1026	VAL	0	-0.036	-0.040	12.903	0.011	0.011	0.000	0.000	0.000	0.000
85	A	1027	ARG	1	0.901	0.971	15.884	0.190	0.190	0.000	0.000	0.000	0.000
86	A	1028	THR	0	0.025	0.021	12.715	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	1029	VAL	0	-0.031	-0.018	13.470	0.072	0.072	0.000	0.000	0.000	0.000
88	A	1030	GLN	0	-0.042	-0.045	13.505	-0.044	-0.044	0.000	0.000	0.000	0.000
89	A	1031	VAL	0	-0.031	-0.003	15.119	0.089	0.089	0.000	0.000	0.000	0.000
90	A	1032	VAL	0	0.009	0.003	16.654	-0.067	-0.067	0.000	0.000	0.000	0.000
91	A	1033	LEU	0	-0.015	-0.009	18.615	0.049	0.049	0.000	0.000	0.000	0.000
92	A	1034	THR	0	0.011	-0.003	21.128	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	1035	PRO	0	-0.030	-0.011	23.838	0.019	0.019	0.000	0.000	0.000	0.000
94	A	1036	GLN	0	-0.005	-0.001	25.912	0.015	0.015	0.000	0.000	0.000	0.000
95	A	1037	ASN	0	-0.009	-0.011	29.018	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	1038	ASN	0	-0.046	-0.012	28.585	0.002	0.002	0.000	0.000	0.000	0.000
97	A	1039	SER	0	0.005	-0.017	26.462	0.007	0.007	0.000	0.000	0.000	0.000
98	A	1040	PHE	0	0.014	0.019	21.663	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	1041	SER	0	0.042	0.029	25.260	0.019	0.019	0.000	0.000	0.000	0.000
100	A	1042	PHE	0	-0.032	-0.023	21.680	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	1043	GLN	0	0.016	0.002	21.996	0.032	0.032	0.000	0.000	0.000	0.000
102	A	1044	VAL	0	-0.014	0.009	18.250	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	1045	ILE	0	-0.003	0.001	18.627	0.042	0.042	0.000	0.000	0.000	0.000
104	A	1046	SER	0	-0.034	-0.066	18.102	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	1047	PHE	0	0.003	-0.019	15.846	0.036	0.036	0.000	0.000	0.000	0.000
106	A	1048	ASP	-1	-0.919	-0.959	17.743	-0.217	-0.217	0.000	0.000	0.000	0.000
107	A	1049	ASP	-1	-0.909	-0.955	14.544	-0.476	-0.476	0.000	0.000	0.000	0.000
108	A	1050	SER	0	-0.021	-0.002	17.120	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	1051	LEU	0	-0.040	-0.010	18.738	0.031	0.031	0.000	0.000	0.000	0.000
110	A	1064	HIS	0	-0.040	-0.042	22.161	0.006	0.006	0.000	0.000	0.000	0.000
111	A	1065	ILE	0	0.016	0.012	18.796	0.005	0.005	0.000	0.000	0.000	0.000
112	A	1066	SER	0	-0.042	-0.022	22.745	0.002	0.002	0.000	0.000	0.000	0.000
113	A	1067	ASP	-1	-0.904	-0.937	24.788	-0.142	-0.142	0.000	0.000	0.000	0.000
114	A	1068	TRP	0	-0.040	-0.027	22.288	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	1069	ALA	0	-0.021	0.007	22.790	0.022	0.022	0.000	0.000	0.000	0.000
116	A	1070	VAL	0	0.027	0.004	22.745	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	1071	HIS	0	-0.025	-0.003	20.631	0.000	0.000	0.000	0.000	0.000	0.000
118	A	1072	ALA	0	0.014	0.001	22.863	0.020	0.020	0.000	0.000	0.000	0.000
119	A	1073	THR	0	-0.023	-0.006	24.118	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	1074	GLY	0	0.084	0.046	26.382	0.017	0.017	0.000	0.000	0.000	0.000
121	A	1075	LYS	1	0.899	0.962	26.899	0.072	0.072	0.000	0.000	0.000	0.000
122	A	1076	LEU	0	-0.004	0.012	21.086	0.010	0.010	0.000	0.000	0.000	0.000
123	A	1077	SER	0	-0.016	-0.026	25.233	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	1078	VAL	0	0.026	0.031	24.242	0.005	0.005	0.000	0.000	0.000	0.000
125	A	1079	ALA	0	0.006	0.021	26.314	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	1080	ASN	0	-0.030	-0.023	28.531	0.000	0.000	0.000	0.000	0.000	0.000
127	A	1081	ALA	0	0.049	0.024	30.121	0.002	0.002	0.000	0.000	0.000	0.000
128	A	1082	GLU	-1	-0.933	-0.991	31.212	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	1083	GLN	0	-0.044	-0.017	34.096	0.001	0.001	0.000	0.000	0.000	0.000
130	A	1084	SER	0	-0.041	-0.017	35.892	0.002	0.002	0.000	0.000	0.000	0.000
131	A	1085	LEU	0	-0.010	0.022	36.415	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	1086	ILE	0	-0.023	-0.027	38.144	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	1087	PRO	0	0.024	0.011	38.713	0.004	0.004	0.000	0.000	0.000	0.000
134	A	1088	LEU	0	0.054	0.030	36.395	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	1089	GLU	-1	-0.900	-0.966	40.002	0.046	0.046	0.000	0.000	0.000	0.000
136	A	1090	GLU	-1	-0.952	-0.988	43.173	0.023	0.023	0.000	0.000	0.000	0.000
137	A	1091	ILE	0	-0.005	0.010	39.374	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	1092	GLN	0	-0.041	-0.039	39.873	0.002	0.002	0.000	0.000	0.000	0.000
139	A	1093	ALA	0	-0.038	0.007	43.397	0.000	0.000	0.000	0.000	0.000	0.000
140	A	1094	ARG	1	0.899	0.963	43.477	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	1095	CYS	0	-0.061	-0.013	43.339	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	1096	SER	0	0.038	0.016	45.073	0.003	0.003	0.000	0.000	0.000	0.000
143	A	1097	GLN	0	-0.014	-0.005	47.230	0.001	0.001	0.000	0.000	0.000	0.000
144	A	1098	LYS	1	0.885	0.956	41.385	-0.053	-0.053	0.000	0.000	0.000	0.000
145	A	1099	ILE	0	0.014	0.004	41.564	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	1100	ASP	-1	-0.837	-0.930	40.302	0.055	0.055	0.000	0.000	0.000	0.000
147	A	1101	SER	0	0.005	0.013	35.992	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	1102	ALA	0	-0.037	-0.030	37.498	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	1103	GLU	-1	-0.910	-0.955	38.742	0.027	0.027	0.000	0.000	0.000	0.000
150	A	1104	ILE	0	0.008	0.007	35.043	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	1105	TYR	0	-0.017	-0.033	31.667	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	1106	GLN	0	-0.044	-0.011	35.768	0.002	0.002	0.000	0.000	0.000	0.000
153	A	1107	HIS	0	0.023	0.017	37.845	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	1108	LEU	0	0.007	-0.001	32.409	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	1109	TRP	0	0.022	0.021	32.333	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	1110	ASP	-1	-0.884	-0.942	36.236	0.019	0.019	0.000	0.000	0.000	0.000
157	A	1111	ARG	1	0.761	0.880	37.032	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	1112	GLN	0	-0.080	-0.036	35.033	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	1113	ILE	0	0.001	0.002	30.357	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	1114	HIS	0	0.015	0.006	30.820	0.005	0.005	0.000	0.000	0.000	0.000
161	A	1115	LEU	0	0.005	0.012	27.837	0.003	0.003	0.000	0.000	0.000	0.000
162	A	1116	GLY	0	0.034	-0.003	27.136	0.003	0.003	0.000	0.000	0.000	0.000
163	A	1117	GLN	0	-0.038	-0.039	25.969	0.005	0.005	0.000	0.000	0.000	0.000
164	A	1118	SER	0	-0.076	-0.083	22.053	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	1119	PHE	0	0.013	-0.011	22.244	0.001	0.001	0.000	0.000	0.000	0.000
166	A	1120	ARG	1	0.832	0.937	26.157	-0.075	-0.075	0.000	0.000	0.000	0.000
167	A	1121	TRP	0	0.071	0.021	22.222	0.012	0.012	0.000	0.000	0.000	0.000
168	A	1122	ILE	0	-0.025	-0.007	28.731	0.003	0.003	0.000	0.000	0.000	0.000
169	A	1123	GLU	-1	-0.933	-0.970	32.113	0.099	0.099	0.000	0.000	0.000	0.000
170	A	1124	GLN	0	-0.085	-0.062	34.459	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	1125	VAL	0	0.044	0.019	37.227	0.000	0.000	0.000	0.000	0.000	0.000
172	A	1126	TRP	0	-0.028	-0.012	38.321	0.001	0.001	0.000	0.000	0.000	0.000
173	A	1127	LEU	0	0.011	-0.002	42.348	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	1128	GLY	0	0.039	0.008	44.583	0.002	0.002	0.000	0.000	0.000	0.000
175	A	1129	GLU	-1	-0.983	-0.981	46.748	0.009	0.009	0.000	0.000	0.000	0.000
176	A	1130	GLY	0	-0.031	-0.016	45.803	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	1131	GLU	-1	-0.823	-0.877	42.640	0.016	0.016	0.000	0.000	0.000	0.000
178	A	1132	VAL	0	-0.025	-0.018	38.528	0.002	0.002	0.000	0.000	0.000	0.000
179	A	1133	LEU	0	0.022	0.013	37.587	0.000	0.000	0.000	0.000	0.000	0.000
180	A	1134	CYS	0	-0.040	-0.019	34.618	0.001	0.001	0.000	0.000	0.000	0.000
181	A	1135	GLN	0	0.058	0.054	33.871	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1136	MET	0	-0.055	-0.031	29.084	0.001	0.001	0.000	0.000	0.000	0.000
183	A	1137	LYS	1	0.964	0.967	28.304	-0.124	-0.124	0.000	0.000	0.000	0.000
184	A	1138	VAL	0	0.006	0.025	22.256	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	1139	PRO	0	-0.017	0.001	23.803	0.004	0.004	0.000	0.000	0.000	0.000
186	A	1140	LYS	1	0.978	0.969	23.814	-0.122	-0.122	0.000	0.000	0.000	0.000
187	A	1141	THR	0	-0.022	-0.012	21.817	0.018	0.018	0.000	0.000	0.000	0.000
188	A	1142	ILE	0	-0.050	-0.002	18.291	0.031	0.031	0.000	0.000	0.000	0.000
189	A	1143	LEU	0	0.013	0.003	16.943	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	1144	ASN	0	-0.005	-0.018	11.438	0.091	0.091	0.000	0.000	0.000	0.000
191	A	1145	THR	0	0.037	0.010	15.174	0.046	0.046	0.000	0.000	0.000	0.000
192	A	1146	THR	0	0.067	0.044	15.696	0.010	0.010	0.000	0.000	0.000	0.000
193	A	1147	LYS	1	0.916	0.960	9.521	-1.322	-1.322	0.000	0.000	0.000	0.000
194	A	1148	TYR	0	-0.042	-0.022	13.617	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	1149	GLN	0	0.058	0.056	15.100	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	1150	LEU	0	0.095	0.034	18.770	0.008	0.008	0.000	0.000	0.000	0.000
197	A	1151	HIS	0	0.024	0.063	17.075	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	1152	PRO	0	0.046	0.012	17.496	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	1153	THR	0	0.011	-0.003	20.574	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	1154	LEU	0	-0.026	0.014	22.670	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	1155	VAL	0	0.009	-0.008	22.905	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	1156	ASP	-1	-0.843	-0.934	24.833	0.009	0.009	0.000	0.000	0.000	0.000
203	A	1157	SER	0	0.010	0.015	26.682	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	1158	CYS	0	-0.003	0.001	28.307	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	1159	PHE	0	-0.007	0.015	27.065	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	1160	GLN	0	-0.030	-0.038	28.705	0.001	0.001	0.000	0.000	0.000	0.000
207	A	1161	SER	0	-0.011	-0.013	32.710	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	1162	ILE	0	0.021	0.006	34.824	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1163	ILE	0	-0.002	-0.003	35.450	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	1164	ALA	0	0.005	-0.007	38.018	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1165	LEU	0	-0.056	-0.013	40.308	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1166	VAL	0	-0.092	-0.046	40.107	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	1167	LEU	0	-0.041	-0.011	40.671	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	1168	ASP	-1	-0.892	-0.935	43.758	0.015	0.015	0.000	0.000	0.000	0.000
215	A	1169	GLN	0	-0.048	-0.014	44.752	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	1170	SER	0	-0.023	-0.016	47.124	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1171	GLY	0	-0.018	-0.016	47.476	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	1172	ASN	0	-0.001	-0.001	44.384	0.004	0.004	0.000	0.000	0.000	0.000
219	A	1173	LYS	1	1.031	0.997	44.035	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	1174	ASN	0	-0.021	0.002	40.883	0.003	0.003	0.000	0.000	0.000	0.000
221	A	1175	GLU	-1	-0.977	-0.997	39.624	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	1176	THR	0	-0.008	-0.007	35.945	0.003	0.003	0.000	0.000	0.000	0.000
223	A	1177	PHE	0	-0.019	-0.004	37.479	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	1178	VAL	0	-0.006	0.001	31.695	0.003	0.003	0.000	0.000	0.000	0.000
225	A	1179	PRO	0	0.008	-0.002	29.690	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	1180	PHE	0	-0.043	-0.021	31.686	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	1181	SER	0	0.026	0.000	31.810	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	1182	ILE	0	-0.059	-0.017	28.534	0.008	0.008	0.000	0.000	0.000	0.000
229	A	1183	ASP	-1	-0.883	-0.925	31.882	-0.051	-0.051	0.000	0.000	0.000	0.000
230	A	1184	LYS	1	0.932	0.962	30.996	0.028	0.028	0.000	0.000	0.000	0.000
231	A	1185	PHE	0	0.007	0.017	25.136	0.009	0.009	0.000	0.000	0.000	0.000
232	A	1186	THR	0	-0.015	-0.016	27.718	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	1187	PHE	0	0.001	-0.005	21.317	0.011	0.011	0.000	0.000	0.000	0.000
234	A	1188	TYR	0	0.007	-0.002	25.453	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	1189	ASN	0	-0.010	-0.016	23.915	0.012	0.012	0.000	0.000	0.000	0.000
236	A	1190	SER	0	0.002	-0.006	20.305	0.007	0.007	0.000	0.000	0.000	0.000
237	A	1191	SER	0	0.001	-0.003	22.472	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1192	ASP	-1	-0.962	-0.979	22.691	0.254	0.254	0.000	0.000	0.000	0.000
239	A	1193	ASN	0	-0.032	0.006	23.764	0.018	0.018	0.000	0.000	0.000	0.000
240	A	1194	ASP	-1	-0.901	-0.952	25.182	0.207	0.207	0.000	0.000	0.000	0.000
241	A	1195	LEU	0	-0.079	-0.036	26.848	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	1196	LEU	0	-0.015	-0.008	26.008	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	1197	TRP	0	0.021	0.012	30.576	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	1198	CYS	0	0.000	0.007	32.039	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	1199	TYR	0	-0.086	-0.094	33.848	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	1200	THR	0	0.025	-0.007	35.622	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	1201	CYS	0	-0.014	0.004	38.013	0.001	0.001	0.000	0.000	0.000	0.000
248	A	1202	GLY	0	0.049	0.017	40.555	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	1203	SER	0	-0.030	-0.015	42.255	0.003	0.003	0.000	0.000	0.000	0.000
250	A	1204	LYN	0	0.007	0.001	43.441	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	1205	ASP	-1	-0.911	-0.952	44.115	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	1206	LYS	1	0.929	0.948	45.904	0.007	0.007	0.000	0.000	0.000	0.000
253	A	1207	GLN	0	-0.051	-0.005	48.635	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1208	SER	0	0.008	0.000	45.727	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1209	GLY	0	0.038	0.016	46.035	0.000	0.000	0.000	0.000	0.000	0.000
256	A	1210	GLU	-1	-0.923	-0.971	42.940	-0.021	-0.021	0.000	0.000	0.000	0.000
257	A	1211	LYS	1	0.890	0.960	40.800	0.031	0.031	0.000	0.000	0.000	0.000
258	A	1212	PHE	0	0.013	0.013	39.060	0.003	0.003	0.000	0.000	0.000	0.000
259	A	1213	LYS	1	0.914	0.979	38.067	0.028	0.028	0.000	0.000	0.000	0.000
260	A	1214	ALA	0	-0.004	-0.015	36.989	0.004	0.004	0.000	0.000	0.000	0.000
261	A	1215	ASP	-1	-0.821	-0.879	36.703	-0.015	-0.015	0.000	0.000	0.000	0.000
262	A	1216	ILE	0	-0.038	-0.043	32.586	0.004	0.004	0.000	0.000	0.000	0.000
263	A	1217	GLN	0	-0.021	-0.012	33.488	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	1218	LEU	0	0.010	0.006	27.089	0.004	0.004	0.000	0.000	0.000	0.000
265	A	1219	PHE	0	-0.014	-0.010	30.873	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1220	ASP	-1	-0.767	-0.905	29.811	0.113	0.113	0.000	0.000	0.000	0.000
267	A	1221	GLN	0	-0.062	-0.032	31.070	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	1222	HIS	0	-0.053	-0.036	31.721	0.002	0.002	0.000	0.000	0.000	0.000
269	A	1223	GLY	0	0.032	0.021	34.468	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	1224	GLN	0	-0.021	-0.012	31.032	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	1225	LEU	0	0.013	0.010	31.710	0.005	0.005	0.000	0.000	0.000	0.000
272	A	1226	VAL	0	0.009	0.011	25.694	0.001	0.001	0.000	0.000	0.000	0.000
273	A	1227	ALA	0	-0.044	-0.043	26.688	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	1228	GLN	0	0.013	0.013	28.682	0.005	0.005	0.000	0.000	0.000	0.000
275	A	1229	VAL	0	-0.048	-0.014	29.889	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	1230	ILE	0	0.023	0.016	32.323	0.004	0.004	0.000	0.000	0.000	0.000
277	A	1231	GLY	0	0.042	0.000	34.600	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	1232	PHE	0	-0.020	-0.014	31.015	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	1233	GLU	-1	-0.837	-0.941	34.662	-0.032	-0.032	0.000	0.000	0.000	0.000
280	A	1234	GLY	0	0.023	0.018	34.840	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	1235	ARG	1	0.840	0.905	36.241	0.044	0.044	0.000	0.000	0.000	0.000
282	A	1236	LYS	1	0.940	0.995	37.460	0.008	0.008	0.000	0.000	0.000	0.000
283	A	1237	ALA	0	0.025	0.013	36.448	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	1238	ASN	0	0.046	0.027	37.861	0.004	0.004	0.000	0.000	0.000	0.000
285	A	1239	PRO	0	0.052	0.018	33.082	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	1240	LYS	1	0.969	0.985	33.053	0.014	0.014	0.000	0.000	0.000	0.000
287	A	1241	ILE	0	-0.045	-0.026	34.105	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	1242	LEU	0	-0.035	-0.007	28.924	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	1243	LEU	0	-0.037	-0.010	29.003	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	1244	MET	0	-0.037	-0.005	27.336	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:943:THR)