FMO DATABASE

FMODB ID: QYZ9Y

Calculation Name: 5LPW-A-Xray372

Preferred Name:

Target Type:

Ligand Name: phosphothreonine

ligand 3-letter code: TPO

PDB ID: 5LPW

Chain ID: A

ChEMBL ID:

UniProt ID: O22476

Base Structure: X-ray

Registration Date: 2023-09-19

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	287
LigandCharge	TPO=-2,SEP=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4149862.452484
FMO2-HF: Nuclear repulsion	4033833.879656
FMO2-HF: Total energy	-116028.572828
FMO2-MP2: Total energy	-116358.739108

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:866:LYS)

Summations of interaction energy for fragment #1(A:866:LYS)

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.
-36.232	-33.181	0.214	-1.053	-2.214	0

Interaction energy analysis for fragmet #1(A:866:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.959 / q_NPA : 0.971

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	868	LEU	0	0.007	0.012	3.817	-6.556	-4.936	-0.014	-0.757	-0.849	0.002
4	A	869	ARG	1	0.915	0.962	4.950	45.086	45.086	0.000	0.000	0.000	0.000
5	A	870	LYS	1	0.981	0.995	7.536	18.970	18.970	0.000	0.000	0.000	0.000
6	A	871	LEU	0	-0.026	-0.009	8.716	0.143	0.143	0.000	0.000	0.000	0.000
7	A	872	ALA	0	0.035	0.015	12.182	1.475	1.475	0.000	0.000	0.000	0.000
8	A	873	PHE	0	0.092	0.005	15.665	-0.553	-0.553	0.000	0.000	0.000	0.000
9	A	874	ALA	0	-0.004	0.002	17.968	0.109	0.109	0.000	0.000	0.000	0.000
10	A	875	ASP	-1	-0.850	-0.936	14.282	-20.184	-20.184	0.000	0.000	0.000	0.000
11	A	876	LEU	0	0.032	0.010	12.414	-0.237	-0.237	0.000	0.000	0.000	0.000
12	A	877	LEU	0	0.010	0.035	16.013	0.387	0.387	0.000	0.000	0.000	0.000
13	A	878	GLN	0	-0.007	-0.014	16.510	-0.597	-0.597	0.000	0.000	0.000	0.000
14	A	879	ALA	0	-0.004	0.011	14.746	0.289	0.289	0.000	0.000	0.000	0.000
15	A	880	THR	0	-0.034	-0.013	16.764	0.300	0.300	0.000	0.000	0.000	0.000
16	A	881	ASN	0	-0.049	-0.017	19.047	0.688	0.688	0.000	0.000	0.000	0.000
17	A	882	GLY	0	-0.015	-0.031	22.004	0.630	0.630	0.000	0.000	0.000	0.000
18	A	883	PHE	0	-0.053	-0.027	18.667	0.401	0.401	0.000	0.000	0.000	0.000
19	A	884	HIS	0	0.031	0.024	22.650	0.273	0.273	0.000	0.000	0.000	0.000
20	A	885	ASN	0	0.049	0.000	23.638	-0.467	-0.467	0.000	0.000	0.000	0.000
21	A	886	ASP	-1	-0.917	-0.954	24.538	-11.892	-11.892	0.000	0.000	0.000	0.000
22	A	887	SER	0	-0.062	-0.031	19.427	-0.644	-0.644	0.000	0.000	0.000	0.000
23	A	888	LEU	0	-0.050	-0.006	20.014	-0.937	-0.937	0.000	0.000	0.000	0.000
24	A	889	ILE	0	-0.090	-0.062	17.201	0.176	0.176	0.000	0.000	0.000	0.000
25	A	890	GLY	0	0.044	0.018	21.754	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	891	SER	0	-0.026	0.004	22.399	-0.292	-0.292	0.000	0.000	0.000	0.000
27	A	892	GLY	0	0.035	0.032	24.839	0.342	0.342	0.000	0.000	0.000	0.000
28	A	893	GLY	0	-0.027	-0.011	25.529	-0.371	-0.371	0.000	0.000	0.000	0.000
29	A	894	PHE	0	0.007	0.002	22.441	0.224	0.224	0.000	0.000	0.000	0.000
30	A	895	GLY	0	0.007	-0.019	20.872	-0.211	-0.211	0.000	0.000	0.000	0.000
31	A	896	ASP	-1	-0.847	-0.921	21.639	-12.617	-12.617	0.000	0.000	0.000	0.000
32	A	897	VAL	0	-0.034	-0.019	16.573	-1.028	-1.028	0.000	0.000	0.000	0.000
33	A	898	TYR	0	-0.004	0.005	17.349	0.563	0.563	0.000	0.000	0.000	0.000
34	A	899	LYS	1	0.952	0.983	15.423	14.492	14.492	0.000	0.000	0.000	0.000
35	A	900	ALA	0	0.002	-0.005	13.949	0.993	0.993	0.000	0.000	0.000	0.000
36	A	901	ILE	0	-0.005	-0.004	11.858	-1.650	-1.650	0.000	0.000	0.000	0.000
37	A	902	LEU	0	-0.006	0.005	7.780	1.253	1.253	0.000	0.000	0.000	0.000
38	A	903	LYS	1	0.931	0.968	11.469	20.514	20.514	0.000	0.000	0.000	0.000
39	A	904	ASP	-1	-0.857	-0.871	7.359	-37.133	-37.133	0.000	0.000	0.000	0.000
40	A	905	GLY	0	0.007	-0.003	9.802	-1.148	-1.148	0.000	0.000	0.000	0.000
41	A	906	SER	0	-0.122	-0.119	6.190	-2.656	-2.656	0.000	0.000	0.000	0.000
42	A	907	ALA	0	0.018	0.020	7.821	3.182	3.182	0.000	0.000	0.000	0.000
43	A	908	VAL	0	-0.025	-0.026	7.566	-3.201	-3.201	0.000	0.000	0.000	0.000
44	A	909	ALA	0	-0.003	-0.001	10.084	2.585	2.585	0.000	0.000	0.000	0.000
45	A	910	ILE	0	-0.027	-0.024	12.036	-1.512	-1.512	0.000	0.000	0.000	0.000
46	A	911	LYS	1	0.913	0.951	14.253	18.457	18.457	0.000	0.000	0.000	0.000
47	A	912	LYS	1	0.886	0.931	16.567	12.919	12.919	0.000	0.000	0.000	0.000
48	A	913	LEU	0	-0.008	-0.016	17.822	0.400	0.400	0.000	0.000	0.000	0.000
49	A	914	ILE	0	0.024	0.023	20.884	0.402	0.402	0.000	0.000	0.000	0.000
50	A	915	HIS	0	0.006	0.003	24.614	-0.171	-0.171	0.000	0.000	0.000	0.000
51	A	916	VAL	0	0.016	0.015	23.240	-0.156	-0.156	0.000	0.000	0.000	0.000
52	A	917	SER	0	-0.033	-0.028	25.210	0.259	0.259	0.000	0.000	0.000	0.000
53	A	918	GLY	0	0.048	0.014	26.307	0.472	0.472	0.000	0.000	0.000	0.000
54	A	919	GLN	0	0.000	0.011	26.358	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	920	GLY	0	0.099	0.059	23.154	-0.417	-0.417	0.000	0.000	0.000	0.000
56	A	921	ASP	-1	-0.987	-1.011	21.444	-13.823	-13.823	0.000	0.000	0.000	0.000
57	A	922	ARG	1	0.959	0.987	20.528	12.214	12.214	0.000	0.000	0.000	0.000
58	A	923	GLU	-1	-0.872	-0.934	20.151	-13.646	-13.646	0.000	0.000	0.000	0.000
59	A	924	PHE	0	-0.018	-0.032	14.865	-1.024	-1.024	0.000	0.000	0.000	0.000
60	A	925	MET	0	-0.028	-0.035	16.100	-1.108	-1.108	0.000	0.000	0.000	0.000
61	A	926	ALA	0	0.013	0.033	16.955	-0.409	-0.409	0.000	0.000	0.000	0.000
62	A	927	GLU	-1	-0.732	-0.790	13.561	-19.709	-19.709	0.000	0.000	0.000	0.000
63	A	928	MET	0	-0.072	-0.040	11.877	-1.948	-1.948	0.000	0.000	0.000	0.000
64	A	929	GLU	-1	-0.999	-1.007	12.512	-15.762	-15.762	0.000	0.000	0.000	0.000
65	A	930	THR	0	0.000	-0.004	14.140	-0.058	-0.058	0.000	0.000	0.000	0.000
66	A	931	ILE	0	-0.007	0.001	9.744	-1.141	-1.141	0.000	0.000	0.000	0.000
67	A	932	GLY	0	-0.019	-0.016	8.673	-2.614	-2.614	0.000	0.000	0.000	0.000
68	A	933	LYS	1	0.853	0.930	8.399	18.158	18.158	0.000	0.000	0.000	0.000
69	A	934	ILE	0	-0.008	0.014	8.891	0.404	0.404	0.000	0.000	0.000	0.000
70	A	935	LYS	1	0.915	0.946	2.913	40.759	41.475	0.128	-0.133	-0.711	0.000
71	A	936	HIS	0	0.053	0.038	7.229	0.918	0.918	0.000	0.000	0.000	0.000
72	A	937	ARG	1	0.945	0.979	9.578	18.884	18.884	0.000	0.000	0.000	0.000
73	A	938	ASN	0	-0.021	-0.011	10.970	0.179	0.179	0.000	0.000	0.000	0.000
74	A	939	LEU	0	-0.008	0.013	10.401	1.477	1.477	0.000	0.000	0.000	0.000
75	A	940	VAL	0	0.008	0.003	9.517	-2.596	-2.596	0.000	0.000	0.000	0.000
76	A	941	PRO	0	-0.039	-0.004	4.937	0.015	0.015	0.000	0.000	0.000	0.000
77	A	942	LEU	0	0.046	0.015	6.917	-0.220	-0.220	0.000	0.000	0.000	0.000
78	A	943	LEU	0	-0.069	-0.044	2.868	-6.406	-5.714	0.101	-0.162	-0.633	-0.002
79	A	944	GLY	0	-0.020	-0.027	5.332	-2.293	-2.270	-0.001	-0.001	-0.021	0.000
80	A	945	TYR	0	0.011	0.013	8.072	2.647	2.647	0.000	0.000	0.000	0.000
81	A	946	CYS	0	-0.046	-0.005	11.678	0.200	0.200	0.000	0.000	0.000	0.000
82	A	947	LYS	1	0.905	0.971	15.103	15.945	15.945	0.000	0.000	0.000	0.000
83	A	948	VAL	0	-0.004	-0.007	17.741	0.196	0.196	0.000	0.000	0.000	0.000
84	A	949	GLY	0	0.024	0.017	20.727	0.147	0.147	0.000	0.000	0.000	0.000
85	A	950	ASP	-1	-0.901	-0.941	23.866	-11.125	-11.125	0.000	0.000	0.000	0.000
86	A	951	GLU	-1	-0.905	-0.955	21.047	-13.190	-13.190	0.000	0.000	0.000	0.000
87	A	952	ARG	1	0.922	0.962	18.583	13.341	13.341	0.000	0.000	0.000	0.000
88	A	953	LEU	0	0.005	0.008	15.636	0.084	0.084	0.000	0.000	0.000	0.000
89	A	954	LEU	0	-0.006	-0.001	12.460	-0.947	-0.947	0.000	0.000	0.000	0.000
90	A	955	VAL	0	-0.008	0.001	8.655	0.499	0.499	0.000	0.000	0.000	0.000
91	A	956	TYR	0	-0.025	-0.065	8.437	-3.052	-3.052	0.000	0.000	0.000	0.000
92	A	957	GLU	-1	-0.909	-0.960	6.209	-43.440	-43.440	0.000	0.000	0.000	0.000
93	A	958	PHE	0	-0.051	-0.016	8.204	3.191	3.191	0.000	0.000	0.000	0.000
94	A	959	MET	0	0.023	0.019	9.983	-0.827	-0.827	0.000	0.000	0.000	0.000
95	A	960	LYS	1	0.943	0.975	13.752	19.071	19.071	0.000	0.000	0.000	0.000
96	A	961	TYR	0	-0.069	-0.041	15.889	0.917	0.917	0.000	0.000	0.000	0.000
97	A	962	GLY	0	0.031	0.034	17.882	0.820	0.820	0.000	0.000	0.000	0.000
98	A	963	SER	0	0.003	0.002	18.810	-0.403	-0.403	0.000	0.000	0.000	0.000
99	A	964	LEU	0	0.035	0.000	20.829	0.412	0.412	0.000	0.000	0.000	0.000
100	A	965	GLU	-1	-0.834	-0.893	22.999	-11.090	-11.090	0.000	0.000	0.000	0.000
101	A	966	ASP	-1	-0.859	-0.940	23.481	-12.802	-12.802	0.000	0.000	0.000	0.000
102	A	967	VAL	0	-0.089	-0.040	22.887	0.344	0.344	0.000	0.000	0.000	0.000
103	A	968	LEU	0	-0.053	-0.040	26.079	0.369	0.369	0.000	0.000	0.000	0.000
104	A	969	HIS	0	-0.080	-0.026	28.637	0.826	0.826	0.000	0.000	0.000	0.000
105	A	970	ASP	-1	-0.866	-0.924	29.503	-10.314	-10.314	0.000	0.000	0.000	0.000
106	A	971	PRO	0	0.020	0.032	27.365	0.306	0.306	0.000	0.000	0.000	0.000
107	A	972	LYS	1	0.945	0.945	30.353	9.017	9.017	0.000	0.000	0.000	0.000
108	A	973	LYS	1	0.860	0.928	27.632	11.363	11.363	0.000	0.000	0.000	0.000
109	A	974	ALA	0	0.021	0.025	31.267	-0.112	-0.112	0.000	0.000	0.000	0.000
110	A	975	GLY	0	0.048	0.009	27.135	-0.272	-0.272	0.000	0.000	0.000	0.000
111	A	976	VAL	0	-0.018	-0.006	23.301	0.099	0.099	0.000	0.000	0.000	0.000
112	A	977	LYS	1	0.918	0.961	26.482	9.571	9.571	0.000	0.000	0.000	0.000
113	A	978	LEU	0	0.010	0.007	23.686	-0.185	-0.185	0.000	0.000	0.000	0.000
114	A	979	ASN	0	0.091	0.089	26.886	0.302	0.302	0.000	0.000	0.000	0.000
115	A	980	TRP	0	0.060	0.017	28.122	-0.577	-0.577	0.000	0.000	0.000	0.000
116	A	981	SER	0	-0.059	-0.057	27.660	-0.355	-0.355	0.000	0.000	0.000	0.000
117	A	982	THR	0	-0.017	-0.024	23.656	-0.435	-0.435	0.000	0.000	0.000	0.000
118	A	983	ARG	1	0.851	0.917	23.751	9.961	9.961	0.000	0.000	0.000	0.000
119	A	984	ARG	1	0.955	0.987	25.334	10.684	10.684	0.000	0.000	0.000	0.000
120	A	985	LYN	0	0.028	0.037	19.131	-0.086	-0.086	0.000	0.000	0.000	0.000
121	A	986	ILE	0	0.043	0.024	20.633	-0.619	-0.619	0.000	0.000	0.000	0.000
122	A	987	ALA	0	0.021	0.038	21.187	-0.413	-0.413	0.000	0.000	0.000	0.000
123	A	988	ILE	0	0.006	0.014	21.135	-0.119	-0.119	0.000	0.000	0.000	0.000
124	A	989	GLY	0	-0.023	-0.020	18.448	-0.326	-0.326	0.000	0.000	0.000	0.000
125	A	990	SER	0	0.008	-0.033	17.955	-0.369	-0.369	0.000	0.000	0.000	0.000
126	A	991	ALA	0	-0.008	0.000	19.356	-0.132	-0.132	0.000	0.000	0.000	0.000
127	A	992	ARG	1	0.843	0.903	16.836	16.140	16.140	0.000	0.000	0.000	0.000
128	A	993	GLY	0	0.010	0.005	15.619	-0.390	-0.390	0.000	0.000	0.000	0.000
129	A	994	LEU	0	0.048	0.013	16.531	-0.245	-0.245	0.000	0.000	0.000	0.000
130	A	995	ALA	0	-0.015	-0.001	19.365	0.305	0.305	0.000	0.000	0.000	0.000
131	A	996	PHE	0	0.013	-0.005	11.751	0.165	0.165	0.000	0.000	0.000	0.000
132	A	997	LEU	0	0.006	-0.010	14.894	-0.089	-0.089	0.000	0.000	0.000	0.000
133	A	998	HIS	0	-0.053	-0.036	17.577	0.578	0.578	0.000	0.000	0.000	0.000
134	A	999	HIS	0	-0.035	-0.012	20.103	0.892	0.892	0.000	0.000	0.000	0.000
135	A	1000	ASN	0	-0.059	-0.028	16.150	0.297	0.297	0.000	0.000	0.000	0.000
136	A	1001	CYS	0	-0.063	-0.001	15.053	-0.803	-0.803	0.000	0.000	0.000	0.000
137	A	1002	SER	0	0.016	0.038	17.054	0.863	0.863	0.000	0.000	0.000	0.000
138	A	1003	PRO	0	0.010	-0.023	18.292	-0.344	-0.344	0.000	0.000	0.000	0.000
139	A	1004	HIS	0	-0.036	-0.015	18.737	-0.300	-0.300	0.000	0.000	0.000	0.000
140	A	1005	ILE	0	-0.024	-0.015	15.262	-0.113	-0.113	0.000	0.000	0.000	0.000
141	A	1006	ILE	0	-0.012	0.000	19.571	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	1007	HIS	0	-0.074	-0.058	17.641	0.392	0.392	0.000	0.000	0.000	0.000
143	A	1008	ARG	1	0.865	0.917	20.813	11.362	11.362	0.000	0.000	0.000	0.000
144	A	1009	ASP	-1	-0.813	-0.903	22.315	-11.836	-11.836	0.000	0.000	0.000	0.000
145	A	1010	MET	0	-0.033	-0.001	20.788	-0.644	-0.644	0.000	0.000	0.000	0.000
146	A	1011	LYS	1	0.931	0.941	22.482	12.867	12.867	0.000	0.000	0.000	0.000
147	A	1012	SER	0	0.006	-0.003	22.518	-0.748	-0.748	0.000	0.000	0.000	0.000
148	A	1013	SER	0	0.038	0.014	22.597	-0.371	-0.371	0.000	0.000	0.000	0.000
149	A	1014	ASN	0	-0.047	-0.011	19.239	-0.819	-0.819	0.000	0.000	0.000	0.000
150	A	1015	VAL	0	-0.035	-0.018	18.230	-0.782	-0.782	0.000	0.000	0.000	0.000
151	A	1016	LEU	0	-0.004	0.000	14.214	0.369	0.369	0.000	0.000	0.000	0.000
152	A	1017	LEU	0	-0.005	-0.002	16.689	-0.167	-0.167	0.000	0.000	0.000	0.000
153	A	1018	ASP	-1	-0.757	-0.886	12.436	-22.358	-22.358	0.000	0.000	0.000	0.000
154	A	1019	GLU	-1	-0.960	-1.000	11.695	-24.557	-24.557	0.000	0.000	0.000	0.000
155	A	1020	ASN	0	-0.056	-0.027	13.708	1.941	1.941	0.000	0.000	0.000	0.000
156	A	1021	LEU	0	-0.055	-0.025	16.698	1.031	1.031	0.000	0.000	0.000	0.000
157	A	1022	GLU	-1	-0.892	-0.942	14.635	-18.713	-18.713	0.000	0.000	0.000	0.000
158	A	1023	ALA	0	-0.014	-0.008	15.777	-0.717	-0.717	0.000	0.000	0.000	0.000
159	A	1024	ARG	1	0.842	0.914	7.722	29.093	29.093	0.000	0.000	0.000	0.000
160	A	1025	VAL	0	0.020	0.009	14.316	0.366	0.366	0.000	0.000	0.000	0.000
161	A	1026	SER	0	0.001	-0.010	13.800	-1.882	-1.882	0.000	0.000	0.000	0.000
162	A	1027	ASP	-1	-0.860	-0.925	15.358	-14.495	-14.495	0.000	0.000	0.000	0.000
163	A	1028	PHE	0	0.019	0.000	14.119	0.473	0.473	0.000	0.000	0.000	0.000
164	A	1029	GLY	0	0.040	0.029	17.065	0.154	0.154	0.000	0.000	0.000	0.000
165	A	1030	MET	0	0.032	0.006	19.228	0.475	0.475	0.000	0.000	0.000	0.000
166	A	1031	ALA	0	-0.006	0.017	18.260	0.528	0.528	0.000	0.000	0.000	0.000
167	A	1032	ARG	1	0.829	0.905	20.378	12.345	12.345	0.000	0.000	0.000	0.000
168	A	1033	LEU	0	-0.003	-0.002	17.541	-0.268	-0.268	0.000	0.000	0.000	0.000
169	A	1034	MET	0	0.030	0.035	21.576	0.485	0.485	0.000	0.000	0.000	0.000
170	A	1035	SER	0	0.011	0.006	23.194	-0.532	-0.532	0.000	0.000	0.000	0.000
171	A	1036	ALA	0	0.028	0.003	23.966	0.113	0.113	0.000	0.000	0.000	0.000
172	A	1037	MET	0	-0.133	-0.073	25.719	0.181	0.181	0.000	0.000	0.000	0.000
173	A	1038	ASP	-1	-0.856	-0.907	28.309	-9.425	-9.425	0.000	0.000	0.000	0.000
174	A	1039	TPO	-2	-1.854	-1.913	28.804	-17.556	-17.556	0.000	0.000	0.000	0.000
175	A	1040	HIS	1	0.664	0.791	29.806	8.584	8.584	0.000	0.000	0.000	0.000
176	A	1041	LEU	0	0.021	-0.009	25.553	-0.108	-0.108	0.000	0.000	0.000	0.000
177	A	1042	SEP	-2	-1.743	-1.863	29.480	-17.096	-17.096	0.000	0.000	0.000	0.000
178	A	1043	VAL	0	-0.119	-0.054	27.990	-0.253	-0.253	0.000	0.000	0.000	0.000
179	A	1044	SEP	-2	-1.787	-1.896	28.128	-20.588	-20.588	0.000	0.000	0.000	0.000
180	A	1045	THR	0	-0.034	-0.028	30.246	0.188	0.188	0.000	0.000	0.000	0.000
181	A	1046	LEU	0	-0.030	-0.011	30.928	-0.184	-0.184	0.000	0.000	0.000	0.000
182	A	1047	ALA	0	-0.025	-0.014	26.864	-0.079	-0.079	0.000	0.000	0.000	0.000
183	A	1048	GLY	0	0.045	0.027	27.297	0.070	0.070	0.000	0.000	0.000	0.000
184	A	1049	THR	0	-0.019	-0.005	26.828	0.028	0.028	0.000	0.000	0.000	0.000
185	A	1050	PRO	0	0.029	0.001	29.432	0.121	0.121	0.000	0.000	0.000	0.000
186	A	1051	GLY	0	-0.013	-0.012	32.276	-0.090	-0.090	0.000	0.000	0.000	0.000
187	A	1052	TYR	0	-0.080	-0.098	27.534	-0.039	-0.039	0.000	0.000	0.000	0.000
188	A	1053	VAL	0	-0.017	0.003	30.218	-0.191	-0.191	0.000	0.000	0.000	0.000
189	A	1054	PRO	0	0.001	0.014	30.047	0.282	0.282	0.000	0.000	0.000	0.000
190	A	1055	PRO	0	0.008	0.008	33.009	0.074	0.074	0.000	0.000	0.000	0.000
191	A	1056	GLU	-1	-0.718	-0.852	33.304	-8.875	-8.875	0.000	0.000	0.000	0.000
192	A	1057	TYR	0	0.028	0.017	27.766	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	1058	TYR	0	-0.056	-0.025	34.353	-0.058	-0.058	0.000	0.000	0.000	0.000
194	A	1059	GLN	0	-0.086	-0.043	37.417	0.133	0.133	0.000	0.000	0.000	0.000
195	A	1060	SEP	-2	-1.747	-1.849	37.205	-15.830	-15.830	0.000	0.000	0.000	0.000
196	A	1061	PHE	0	-0.054	0.008	33.883	-0.219	-0.219	0.000	0.000	0.000	0.000
197	A	1062	ARG	1	0.933	0.962	32.224	7.934	7.934	0.000	0.000	0.000	0.000
198	A	1063	CYS	0	-0.100	-0.039	27.527	-0.237	-0.237	0.000	0.000	0.000	0.000
199	A	1064	SER	0	0.109	0.009	27.842	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	1065	THR	0	0.040	0.021	23.862	-0.034	-0.034	0.000	0.000	0.000	0.000
201	A	1066	LYS	1	0.887	0.931	26.107	9.333	9.333	0.000	0.000	0.000	0.000
202	A	1067	GLY	0	0.050	0.031	28.931	0.166	0.166	0.000	0.000	0.000	0.000
203	A	1068	ASP	-1	-0.732	-0.863	22.788	-12.824	-12.824	0.000	0.000	0.000	0.000
204	A	1069	VAL	0	-0.057	-0.033	25.679	-0.175	-0.175	0.000	0.000	0.000	0.000
205	A	1070	TYR	0	-0.013	0.008	27.299	0.162	0.162	0.000	0.000	0.000	0.000
206	A	1071	SER	0	-0.015	-0.011	26.094	0.062	0.062	0.000	0.000	0.000	0.000
207	A	1072	TYR	0	-0.020	-0.051	22.934	0.125	0.125	0.000	0.000	0.000	0.000
208	A	1073	GLY	0	0.017	0.002	25.981	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	1074	VAL	0	-0.018	-0.003	29.111	0.178	0.178	0.000	0.000	0.000	0.000
210	A	1075	VAL	0	0.029	0.030	23.818	0.088	0.088	0.000	0.000	0.000	0.000
211	A	1076	LEU	0	-0.031	-0.012	27.196	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1077	LEU	0	0.037	0.007	28.478	0.257	0.257	0.000	0.000	0.000	0.000
213	A	1078	GLU	-1	-0.777	-0.797	28.027	-10.911	-10.911	0.000	0.000	0.000	0.000
214	A	1079	LEU	0	-0.027	-0.004	24.756	0.074	0.074	0.000	0.000	0.000	0.000
215	A	1080	LEU	0	-0.026	0.001	29.231	0.196	0.196	0.000	0.000	0.000	0.000
216	A	1081	THR	0	-0.034	-0.065	32.635	0.237	0.237	0.000	0.000	0.000	0.000
217	A	1082	GLY	0	0.018	0.013	32.195	0.218	0.218	0.000	0.000	0.000	0.000
218	A	1083	LYS	1	0.864	0.941	33.244	8.462	8.462	0.000	0.000	0.000	0.000
219	A	1084	ARG	1	0.870	0.918	28.928	10.275	10.275	0.000	0.000	0.000	0.000
220	A	1085	PRO	0	0.009	0.004	30.367	0.369	0.369	0.000	0.000	0.000	0.000
221	A	1086	THR	0	-0.028	-0.005	33.490	0.297	0.297	0.000	0.000	0.000	0.000
222	A	1095	ASN	0	0.068	0.027	36.987	0.151	0.151	0.000	0.000	0.000	0.000
223	A	1096	LEU	0	-0.046	-0.023	33.511	0.199	0.199	0.000	0.000	0.000	0.000
224	A	1097	VAL	0	0.038	0.001	34.367	0.153	0.153	0.000	0.000	0.000	0.000
225	A	1098	GLY	0	0.024	0.023	37.117	0.144	0.144	0.000	0.000	0.000	0.000
226	A	1099	TRP	0	0.016	-0.003	39.904	0.152	0.152	0.000	0.000	0.000	0.000
227	A	1100	VAL	0	0.061	0.046	37.371	0.132	0.132	0.000	0.000	0.000	0.000
228	A	1101	LYS	1	0.846	0.921	37.786	8.222	8.222	0.000	0.000	0.000	0.000
229	A	1102	GLN	0	-0.007	-0.013	41.738	0.087	0.087	0.000	0.000	0.000	0.000
230	A	1103	HIS	0	-0.029	-0.030	43.183	0.238	0.238	0.000	0.000	0.000	0.000
231	A	1104	ALA	0	-0.066	-0.025	41.846	0.049	0.049	0.000	0.000	0.000	0.000
232	A	1105	LYS	1	0.857	0.944	43.868	7.057	7.057	0.000	0.000	0.000	0.000
233	A	1106	LEU	0	-0.021	0.001	46.976	0.163	0.163	0.000	0.000	0.000	0.000
234	A	1107	ARG	1	0.880	0.936	46.498	6.778	6.778	0.000	0.000	0.000	0.000
235	A	1108	ILE	0	0.067	0.022	41.841	-0.078	-0.078	0.000	0.000	0.000	0.000
236	A	1109	SER	0	0.039	0.020	42.046	-0.171	-0.171	0.000	0.000	0.000	0.000
237	A	1110	ASP	-1	-0.942	-0.965	42.745	-6.875	-6.875	0.000	0.000	0.000	0.000
238	A	1111	VAL	0	-0.011	-0.004	38.506	-0.039	-0.039	0.000	0.000	0.000	0.000
239	A	1112	PHE	0	-0.009	-0.003	35.889	-0.197	-0.197	0.000	0.000	0.000	0.000
240	A	1113	ASP	-1	-0.765	-0.884	33.616	-9.198	-9.198	0.000	0.000	0.000	0.000
241	A	1114	PRO	0	-0.017	-0.017	36.496	0.039	0.039	0.000	0.000	0.000	0.000
242	A	1115	GLU	-1	-0.830	-0.915	34.804	-8.549	-8.549	0.000	0.000	0.000	0.000
243	A	1116	LEU	0	-0.027	-0.005	31.635	-0.143	-0.143	0.000	0.000	0.000	0.000
244	A	1117	MET	0	-0.008	-0.006	35.518	0.031	0.031	0.000	0.000	0.000	0.000
245	A	1118	LYS	1	0.794	0.898	38.170	8.268	8.268	0.000	0.000	0.000	0.000
246	A	1119	GLU	-1	-0.894	-0.936	32.610	-9.905	-9.905	0.000	0.000	0.000	0.000
247	A	1120	ASP	-1	-0.812	-0.937	37.077	-8.004	-8.004	0.000	0.000	0.000	0.000
248	A	1121	PRO	0	-0.028	0.000	38.748	-0.113	-0.113	0.000	0.000	0.000	0.000
249	A	1122	ALA	0	0.009	0.018	40.000	0.099	0.099	0.000	0.000	0.000	0.000
250	A	1123	LEU	0	-0.023	-0.006	34.124	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	1124	GLU	-1	-0.893	-0.970	36.944	-7.579	-7.579	0.000	0.000	0.000	0.000
252	A	1125	ILE	0	-0.016	-0.002	38.735	0.009	0.009	0.000	0.000	0.000	0.000
253	A	1126	GLU	-1	-0.801	-0.929	32.724	-9.730	-9.730	0.000	0.000	0.000	0.000
254	A	1127	LEU	0	0.016	0.041	33.666	-0.228	-0.228	0.000	0.000	0.000	0.000
255	A	1128	LEU	0	0.035	0.023	35.562	-0.088	-0.088	0.000	0.000	0.000	0.000
256	A	1129	GLN	0	-0.018	-0.023	35.671	-0.117	-0.117	0.000	0.000	0.000	0.000
257	A	1130	HIS	0	-0.020	-0.035	29.481	-0.442	-0.442	0.000	0.000	0.000	0.000
258	A	1131	LEU	0	-0.005	-0.006	32.720	-0.169	-0.169	0.000	0.000	0.000	0.000
259	A	1132	LYS	1	0.888	0.934	35.214	7.841	7.841	0.000	0.000	0.000	0.000
260	A	1133	VAL	0	0.001	0.012	29.648	0.046	0.046	0.000	0.000	0.000	0.000
261	A	1134	ALA	0	0.020	0.011	31.483	-0.080	-0.080	0.000	0.000	0.000	0.000
262	A	1135	VAL	0	-0.027	-0.021	32.468	0.033	0.033	0.000	0.000	0.000	0.000
263	A	1136	ALA	0	-0.022	0.000	33.875	0.116	0.116	0.000	0.000	0.000	0.000
264	A	1137	CYS	0	-0.051	-0.031	29.841	-0.067	-0.067	0.000	0.000	0.000	0.000
265	A	1138	LEU	0	0.015	0.012	32.012	-0.023	-0.023	0.000	0.000	0.000	0.000
266	A	1139	ASP	-1	-0.799	-0.859	34.269	-7.583	-7.583	0.000	0.000	0.000	0.000
267	A	1140	ASP	-1	-0.830	-0.927	36.051	-8.007	-8.007	0.000	0.000	0.000	0.000
268	A	1141	ARG	1	0.770	0.861	37.962	7.486	7.486	0.000	0.000	0.000	0.000
269	A	1142	ALA	0	0.117	0.046	33.640	-0.097	-0.097	0.000	0.000	0.000	0.000
270	A	1143	TRP	0	0.029	-0.004	34.051	-0.187	-0.187	0.000	0.000	0.000	0.000
271	A	1144	ARG	1	0.846	0.938	35.937	7.509	7.509	0.000	0.000	0.000	0.000
272	A	1145	ARG	1	0.717	0.852	31.831	9.135	9.135	0.000	0.000	0.000	0.000
273	A	1146	PRO	0	0.035	0.030	30.468	0.010	0.010	0.000	0.000	0.000	0.000
274	A	1147	THR	0	0.061	0.014	26.895	-0.223	-0.223	0.000	0.000	0.000	0.000
275	A	1148	MET	0	0.072	0.038	23.014	0.237	0.237	0.000	0.000	0.000	0.000
276	A	1149	VAL	0	0.001	0.011	23.231	-0.214	-0.214	0.000	0.000	0.000	0.000
277	A	1150	GLN	0	0.018	0.009	25.161	0.031	0.031	0.000	0.000	0.000	0.000
278	A	1151	VAL	0	0.017	0.018	26.087	0.191	0.191	0.000	0.000	0.000	0.000
279	A	1152	MET	0	-0.033	-0.013	20.992	-0.040	-0.040	0.000	0.000	0.000	0.000
280	A	1153	ALA	0	-0.047	-0.023	25.555	0.052	0.052	0.000	0.000	0.000	0.000
281	A	1154	MET	0	0.021	0.006	28.323	0.197	0.197	0.000	0.000	0.000	0.000
282	A	1155	PHE	0	-0.004	-0.008	25.140	0.147	0.147	0.000	0.000	0.000	0.000
283	A	1156	LYS	1	0.885	0.944	26.727	10.985	10.985	0.000	0.000	0.000	0.000
284	A	1157	GLU	-1	-0.966	-0.995	28.835	-8.820	-8.820	0.000	0.000	0.000	0.000
285	A	1158	ILE	0	-0.070	-0.009	31.660	0.222	0.222	0.000	0.000	0.000	0.000
286	A	1159	GLN	0	-0.007	-0.002	29.943	0.363	0.363	0.000	0.000	0.000	0.000
287	A	1160	ALA	0	-0.038	-0.001	30.906	0.192	0.192	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:866:LYS)