FMO DATABASE

FMODB ID: 7GVGK

Calculation Name: 3OKZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OKZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8E703

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptAll
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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4289350.362052
FMO2-HF: Nuclear repulsion	4173109.995835
FMO2-HF: Total energy	-116240.366217
FMO2-MP2: Total energy	-116579.970536

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:48:LYS)

Summations of interaction energy for fragment #1(A:48: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.
-45.691	-39.662	32.025	-17.678	-20.377	-0.225

Interaction energy analysis for fragmet #1(A:48:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.817 / q_NPA : 0.914

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	50	LYS	1	0.843	0.923	3.850	38.886	40.751	-0.017	-0.887	-0.961	0.002
4	A	51	SER	0	-0.064	-0.040	6.336	5.367	5.367	0.000	0.000	0.000	0.000
5	A	52	HIS	1	0.921	0.945	6.680	28.604	28.604	0.000	0.000	0.000	0.000
6	A	53	ALA	0	0.048	0.034	10.149	1.487	1.487	0.000	0.000	0.000	0.000
7	A	54	ILE	0	0.004	0.004	8.881	1.523	1.523	0.000	0.000	0.000	0.000
8	A	55	GLU	-1	-0.806	-0.904	8.241	-33.175	-33.175	0.000	0.000	0.000	0.000
9	A	56	GLU	-1	-0.946	-0.970	12.504	-19.397	-19.397	0.000	0.000	0.000	0.000
10	A	57	THR	0	-0.055	-0.020	15.366	1.478	1.478	0.000	0.000	0.000	0.000
11	A	58	LYS	1	0.886	0.963	15.768	17.180	17.180	0.000	0.000	0.000	0.000
12	A	59	PRO	0	-0.046	-0.026	16.092	-1.047	-1.047	0.000	0.000	0.000	0.000
13	A	60	PHE	0	-0.033	-0.001	11.445	-0.951	-0.951	0.000	0.000	0.000	0.000
14	A	61	SER	0	0.026	-0.023	13.306	0.889	0.889	0.000	0.000	0.000	0.000
15	A	62	ILE	0	-0.013	-0.015	9.089	-2.464	-2.464	0.000	0.000	0.000	0.000
16	A	63	LEU	0	0.014	0.030	10.829	1.792	1.792	0.000	0.000	0.000	0.000
17	A	64	LEU	0	-0.012	-0.004	11.206	-2.658	-2.658	0.000	0.000	0.000	0.000
18	A	65	MET	0	-0.029	-0.018	12.624	1.301	1.301	0.000	0.000	0.000	0.000
19	A	66	GLY	0	0.022	0.023	13.823	-0.984	-0.984	0.000	0.000	0.000	0.000
20	A	67	VAL	0	-0.042	-0.035	13.127	0.530	0.530	0.000	0.000	0.000	0.000
21	A	68	ASP	-1	-0.788	-0.886	16.474	-13.743	-13.743	0.000	0.000	0.000	0.000
22	A	69	THR	0	-0.062	-0.054	15.096	-0.145	-0.145	0.000	0.000	0.000	0.000
23	A	70	GLY	0	0.020	0.029	18.238	0.248	0.248	0.000	0.000	0.000	0.000
24	A	71	SER	0	0.040	0.009	21.521	-0.290	-0.290	0.000	0.000	0.000	0.000
25	A	72	GLU	-1	-0.809	-0.879	22.517	-12.368	-12.368	0.000	0.000	0.000	0.000
26	A	73	HIS	0	-0.020	0.010	16.578	-0.880	-0.880	0.000	0.000	0.000	0.000
27	A	74	ARG	1	0.825	0.886	17.455	11.389	11.389	0.000	0.000	0.000	0.000
28	A	75	LYS	1	0.917	0.946	18.222	14.512	14.512	0.000	0.000	0.000	0.000
29	A	76	SER	0	0.042	0.018	14.791	-0.438	-0.438	0.000	0.000	0.000	0.000
30	A	77	LYS	1	0.905	0.964	12.500	21.594	21.594	0.000	0.000	0.000	0.000
31	A	78	TRP	0	-0.058	-0.028	9.989	-0.398	-0.398	0.000	0.000	0.000	0.000
32	A	79	SER	0	0.041	0.018	12.109	-0.685	-0.685	0.000	0.000	0.000	0.000
33	A	80	GLY	0	0.053	0.023	14.912	0.512	0.512	0.000	0.000	0.000	0.000
34	A	81	ASN	0	0.031	0.015	17.902	0.092	0.092	0.000	0.000	0.000	0.000
35	A	82	SER	0	0.046	0.016	16.728	-0.648	-0.648	0.000	0.000	0.000	0.000
36	A	83	ASP	-1	-0.765	-0.861	17.772	-12.855	-12.855	0.000	0.000	0.000	0.000
37	A	84	SER	0	-0.037	-0.028	18.612	0.562	0.562	0.000	0.000	0.000	0.000
38	A	85	MET	0	0.016	0.010	16.405	-1.513	-1.513	0.000	0.000	0.000	0.000
39	A	86	ILE	0	-0.009	-0.005	16.764	1.124	1.124	0.000	0.000	0.000	0.000
40	A	87	LEU	0	0.014	0.028	14.557	-1.445	-1.445	0.000	0.000	0.000	0.000
41	A	88	VAL	0	-0.008	-0.010	15.119	1.397	1.397	0.000	0.000	0.000	0.000
42	A	89	THR	0	-0.042	-0.020	15.562	-0.686	-0.686	0.000	0.000	0.000	0.000
43	A	90	ILE	0	0.048	0.021	14.550	0.906	0.906	0.000	0.000	0.000	0.000
44	A	91	ASN	0	-0.029	-0.030	17.671	-0.397	-0.397	0.000	0.000	0.000	0.000
45	A	92	PRO	0	0.113	0.061	18.570	0.827	0.827	0.000	0.000	0.000	0.000
46	A	93	LYS	1	0.853	0.925	21.348	13.906	13.906	0.000	0.000	0.000	0.000
47	A	94	THR	0	-0.112	-0.065	23.841	0.609	0.609	0.000	0.000	0.000	0.000
48	A	95	ASN	0	0.016	0.011	23.675	-0.127	-0.127	0.000	0.000	0.000	0.000
49	A	96	LYS	1	0.816	0.909	23.093	13.168	13.168	0.000	0.000	0.000	0.000
50	A	97	THR	0	0.039	-0.010	19.052	-1.114	-1.114	0.000	0.000	0.000	0.000
51	A	98	THR	0	-0.123	-0.057	20.482	0.982	0.982	0.000	0.000	0.000	0.000
52	A	99	MET	0	0.034	0.017	18.678	-0.874	-0.874	0.000	0.000	0.000	0.000
53	A	100	THR	0	-0.003	-0.005	20.219	1.160	1.160	0.000	0.000	0.000	0.000
54	A	101	SER	0	0.022	0.021	20.272	-0.650	-0.650	0.000	0.000	0.000	0.000
55	A	102	LEU	0	-0.043	-0.025	17.482	0.500	0.500	0.000	0.000	0.000	0.000
56	A	103	GLU	-1	-0.750	-0.862	21.564	-11.937	-11.937	0.000	0.000	0.000	0.000
57	A	104	ARG	1	0.795	0.878	21.730	12.929	12.929	0.000	0.000	0.000	0.000
58	A	105	ASP	-1	-0.817	-0.921	23.685	-10.911	-10.911	0.000	0.000	0.000	0.000
59	A	106	VAL	0	-0.065	-0.033	24.217	0.416	0.416	0.000	0.000	0.000	0.000
60	A	107	LEU	0	0.034	0.025	25.102	-0.396	-0.396	0.000	0.000	0.000	0.000
61	A	108	ILE	0	-0.066	-0.039	20.351	-0.058	-0.058	0.000	0.000	0.000	0.000
62	A	109	LYS	1	0.837	0.911	23.485	10.947	10.947	0.000	0.000	0.000	0.000
63	A	110	LEU	0	-0.022	-0.003	19.243	-0.584	-0.584	0.000	0.000	0.000	0.000
64	A	111	SER	0	-0.003	-0.032	16.387	0.594	0.594	0.000	0.000	0.000	0.000
65	A	112	GLY	0	0.021	-0.013	14.293	-0.922	-0.922	0.000	0.000	0.000	0.000
66	A	113	PRO	0	0.024	0.028	13.137	0.740	0.740	0.000	0.000	0.000	0.000
67	A	114	LYS	1	0.991	0.986	15.142	12.933	12.933	0.000	0.000	0.000	0.000
68	A	115	ASN	0	-0.054	-0.017	16.420	1.165	1.165	0.000	0.000	0.000	0.000
69	A	116	ASN	0	0.021	-0.015	16.285	0.338	0.338	0.000	0.000	0.000	0.000
70	A	117	GLY	0	0.035	0.024	19.111	0.234	0.234	0.000	0.000	0.000	0.000
71	A	118	GLN	0	-0.007	-0.015	20.714	0.609	0.609	0.000	0.000	0.000	0.000
72	A	119	THR	0	-0.034	-0.028	17.936	-0.157	-0.157	0.000	0.000	0.000	0.000
73	A	120	GLY	0	-0.007	0.003	20.248	0.503	0.503	0.000	0.000	0.000	0.000
74	A	121	VAL	0	-0.023	-0.003	22.925	0.601	0.601	0.000	0.000	0.000	0.000
75	A	122	GLU	-1	-0.863	-0.912	23.818	-10.702	-10.702	0.000	0.000	0.000	0.000
76	A	123	ALA	0	0.023	0.010	23.878	0.302	0.302	0.000	0.000	0.000	0.000
77	A	124	LYS	1	0.875	0.954	25.103	10.267	10.267	0.000	0.000	0.000	0.000
78	A	125	LEU	0	0.013	0.008	18.493	-0.480	-0.480	0.000	0.000	0.000	0.000
79	A	126	ASN	0	-0.034	-0.024	19.791	-0.704	-0.704	0.000	0.000	0.000	0.000
80	A	127	ALA	0	0.013	0.003	19.801	-0.480	-0.480	0.000	0.000	0.000	0.000
81	A	128	ALA	0	0.017	0.028	16.385	-0.296	-0.296	0.000	0.000	0.000	0.000
82	A	129	TYR	0	-0.049	-0.055	11.497	-0.322	-0.322	0.000	0.000	0.000	0.000
83	A	130	ALA	0	-0.021	-0.004	15.717	-0.343	-0.343	0.000	0.000	0.000	0.000
84	A	131	SER	0	-0.013	-0.008	18.195	0.404	0.404	0.000	0.000	0.000	0.000
85	A	132	GLY	0	0.038	0.012	15.183	0.230	0.230	0.000	0.000	0.000	0.000
86	A	133	GLY	0	-0.015	0.011	12.215	-1.317	-1.317	0.000	0.000	0.000	0.000
87	A	134	ALA	0	0.009	-0.019	8.006	0.381	0.381	0.000	0.000	0.000	0.000
88	A	135	GLU	-1	-0.914	-0.946	8.786	-24.527	-24.527	0.000	0.000	0.000	0.000
89	A	136	MET	0	0.025	0.033	9.664	0.417	0.417	0.000	0.000	0.000	0.000
90	A	137	ALA	0	-0.006	0.007	12.350	0.878	0.878	0.000	0.000	0.000	0.000
91	A	138	LEU	0	-0.003	-0.009	7.201	0.550	0.550	0.000	0.000	0.000	0.000
92	A	139	MET	0	-0.039	-0.006	10.846	0.610	0.610	0.000	0.000	0.000	0.000
93	A	140	THR	0	0.058	0.023	12.791	1.240	1.240	0.000	0.000	0.000	0.000
94	A	141	VAL	0	-0.012	-0.007	13.923	0.910	0.910	0.000	0.000	0.000	0.000
95	A	142	GLN	0	-0.015	-0.008	10.987	-0.746	-0.746	0.000	0.000	0.000	0.000
96	A	143	ASP	-1	-0.793	-0.871	14.930	-14.322	-14.322	0.000	0.000	0.000	0.000
97	A	144	LEU	0	-0.048	0.000	18.102	0.833	0.833	0.000	0.000	0.000	0.000
98	A	145	LEU	0	-0.020	-0.027	17.194	0.866	0.866	0.000	0.000	0.000	0.000
99	A	146	ASP	-1	-0.839	-0.907	19.354	-13.141	-13.141	0.000	0.000	0.000	0.000
100	A	147	ILE	0	-0.044	-0.033	15.853	0.277	0.277	0.000	0.000	0.000	0.000
101	A	148	ASN	0	0.003	0.006	12.427	-1.045	-1.045	0.000	0.000	0.000	0.000
102	A	149	VAL	0	0.013	-0.001	10.687	0.577	0.577	0.000	0.000	0.000	0.000
103	A	150	ASP	-1	-0.834	-0.885	9.485	-24.653	-24.653	0.000	0.000	0.000	0.000
104	A	151	TYR	0	0.011	0.001	5.791	-2.774	-2.774	0.000	0.000	0.000	0.000
105	A	152	PHE	0	0.025	-0.016	5.793	2.996	2.996	0.000	0.000	0.000	0.000
106	A	153	MET	0	-0.038	-0.006	6.601	-6.196	-6.196	0.000	0.000	0.000	0.000
107	A	154	GLN	0	0.040	0.043	7.693	5.955	5.955	0.000	0.000	0.000	0.000
108	A	155	ILE	0	0.017	0.000	10.184	-1.896	-1.896	0.000	0.000	0.000	0.000
109	A	156	ASN	0	0.015	0.024	13.028	1.016	1.016	0.000	0.000	0.000	0.000
110	A	157	MET	0	0.042	0.015	15.702	0.305	0.305	0.000	0.000	0.000	0.000
111	A	158	GLN	0	-0.004	-0.001	18.522	0.675	0.675	0.000	0.000	0.000	0.000
112	A	159	GLY	0	0.043	0.009	15.809	0.194	0.194	0.000	0.000	0.000	0.000
113	A	160	LEU	0	-0.041	-0.019	16.848	-0.107	-0.107	0.000	0.000	0.000	0.000
114	A	161	VAL	0	0.021	0.019	18.960	0.458	0.458	0.000	0.000	0.000	0.000
115	A	162	ASP	-1	-0.806	-0.902	18.402	-15.371	-15.371	0.000	0.000	0.000	0.000
116	A	163	LEU	0	-0.034	-0.019	15.839	0.335	0.335	0.000	0.000	0.000	0.000
117	A	164	VAL	0	-0.005	-0.003	19.226	0.415	0.415	0.000	0.000	0.000	0.000
118	A	165	ASN	0	0.045	0.018	22.685	0.880	0.880	0.000	0.000	0.000	0.000
119	A	166	ALA	0	-0.019	-0.002	20.516	0.440	0.440	0.000	0.000	0.000	0.000
120	A	167	VAL	0	-0.041	-0.006	21.358	0.102	0.102	0.000	0.000	0.000	0.000
121	A	168	GLY	0	0.002	0.008	24.002	0.494	0.494	0.000	0.000	0.000	0.000
122	A	169	GLY	0	0.062	0.042	26.155	0.535	0.535	0.000	0.000	0.000	0.000
123	A	170	ILE	0	-0.058	-0.035	25.167	0.010	0.010	0.000	0.000	0.000	0.000
124	A	171	THR	0	0.016	-0.006	28.159	0.234	0.234	0.000	0.000	0.000	0.000
125	A	172	VAL	0	-0.017	0.010	29.423	-0.259	-0.259	0.000	0.000	0.000	0.000
126	A	173	THR	0	0.041	0.013	32.287	0.220	0.220	0.000	0.000	0.000	0.000
127	A	174	ASN	0	-0.020	-0.005	35.312	-0.164	-0.164	0.000	0.000	0.000	0.000
128	A	175	LYS	1	0.754	0.856	34.867	9.206	9.206	0.000	0.000	0.000	0.000
129	A	176	PHE	0	-0.003	0.007	35.508	0.091	0.091	0.000	0.000	0.000	0.000
130	A	177	ASP	-1	-0.883	-0.940	40.526	-7.187	-7.187	0.000	0.000	0.000	0.000
131	A	178	PHE	0	-0.012	-0.006	38.091	0.142	0.142	0.000	0.000	0.000	0.000
132	A	179	PRO	0	0.022	0.007	38.503	-0.194	-0.194	0.000	0.000	0.000	0.000
133	A	180	ILE	0	-0.049	-0.005	32.388	-0.102	-0.102	0.000	0.000	0.000	0.000
134	A	181	SER	0	-0.003	-0.020	33.728	-0.116	-0.116	0.000	0.000	0.000	0.000
135	A	182	ILE	0	0.058	0.020	28.734	-0.048	-0.048	0.000	0.000	0.000	0.000
136	A	183	ALA	0	0.002	0.008	32.975	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	184	ALA	0	0.031	0.018	34.952	0.127	0.127	0.000	0.000	0.000	0.000
138	A	185	ASN	0	-0.084	-0.047	32.849	0.059	0.059	0.000	0.000	0.000	0.000
139	A	186	GLU	-1	-0.794	-0.888	27.714	-11.391	-11.391	0.000	0.000	0.000	0.000
140	A	187	PRO	0	0.031	0.024	31.892	-0.061	-0.061	0.000	0.000	0.000	0.000
141	A	188	GLU	-1	-0.890	-0.944	29.710	-10.022	-10.022	0.000	0.000	0.000	0.000
142	A	189	TYR	0	-0.007	0.003	24.524	0.001	0.001	0.000	0.000	0.000	0.000
143	A	190	LYS	1	0.814	0.886	30.729	9.306	9.306	0.000	0.000	0.000	0.000
144	A	191	ALA	0	-0.028	0.007	30.745	0.216	0.216	0.000	0.000	0.000	0.000
145	A	192	VAL	0	0.054	0.018	32.895	-0.061	-0.061	0.000	0.000	0.000	0.000
146	A	193	VAL	0	-0.065	-0.034	31.969	-0.149	-0.149	0.000	0.000	0.000	0.000
147	A	194	GLU	-1	-0.804	-0.909	35.110	-7.876	-7.876	0.000	0.000	0.000	0.000
148	A	195	PRO	0	0.026	0.023	38.176	-0.206	-0.206	0.000	0.000	0.000	0.000
149	A	196	GLY	0	0.043	0.040	39.881	0.090	0.090	0.000	0.000	0.000	0.000
150	A	197	THR	0	-0.082	-0.064	36.097	-0.187	-0.187	0.000	0.000	0.000	0.000
151	A	198	HIS	0	0.022	0.014	35.215	0.063	0.063	0.000	0.000	0.000	0.000
152	A	199	LYS	1	0.780	0.890	30.034	10.114	10.114	0.000	0.000	0.000	0.000
153	A	200	ILE	0	-0.024	-0.002	28.850	0.140	0.140	0.000	0.000	0.000	0.000
154	A	201	ASN	0	0.014	-0.011	28.264	-0.641	-0.641	0.000	0.000	0.000	0.000
155	A	202	GLY	0	0.024	-0.010	24.569	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	203	GLU	-1	-0.859	-0.939	25.299	-11.983	-11.983	0.000	0.000	0.000	0.000
157	A	204	GLN	0	0.010	0.000	27.170	-0.072	-0.072	0.000	0.000	0.000	0.000
158	A	205	ALA	0	-0.024	-0.008	25.142	0.094	0.094	0.000	0.000	0.000	0.000
159	A	206	LEU	0	0.014	0.028	22.494	-0.213	-0.213	0.000	0.000	0.000	0.000
160	A	207	VAL	0	0.043	0.027	25.126	0.013	0.013	0.000	0.000	0.000	0.000
161	A	208	TYR	0	-0.058	-0.062	28.011	0.193	0.193	0.000	0.000	0.000	0.000
162	A	209	SER	0	-0.083	-0.058	24.268	-0.113	-0.113	0.000	0.000	0.000	0.000
163	A	210	ARG	1	0.750	0.825	22.583	12.320	12.320	0.000	0.000	0.000	0.000
164	A	211	MET	0	-0.003	0.035	27.256	0.064	0.064	0.000	0.000	0.000	0.000
165	A	212	ARG	1	0.831	0.880	28.187	10.327	10.327	0.000	0.000	0.000	0.000
166	A	213	TYR	0	0.022	-0.012	30.683	0.056	0.056	0.000	0.000	0.000	0.000
167	A	214	ASP	-1	-0.822	-0.905	35.397	-8.413	-8.413	0.000	0.000	0.000	0.000
168	A	215	ASP	-1	-0.774	-0.872	33.872	-9.154	-9.154	0.000	0.000	0.000	0.000
169	A	216	PRO	0	0.023	0.013	36.062	-0.127	-0.127	0.000	0.000	0.000	0.000
170	A	217	GLU	-1	-0.896	-0.926	33.808	-9.125	-9.125	0.000	0.000	0.000	0.000
171	A	218	GLY	0	0.038	0.026	33.055	-0.310	-0.310	0.000	0.000	0.000	0.000
172	A	219	ASP	-1	-0.748	-0.870	26.085	-12.030	-12.030	0.000	0.000	0.000	0.000
173	A	220	TYR	0	-0.003	0.005	28.007	-0.675	-0.675	0.000	0.000	0.000	0.000
174	A	221	GLY	0	0.050	0.022	29.404	-0.230	-0.230	0.000	0.000	0.000	0.000
175	A	222	ARG	1	0.814	0.905	24.373	12.091	12.091	0.000	0.000	0.000	0.000
176	A	223	GLN	0	-0.007	-0.028	23.909	-0.879	-0.879	0.000	0.000	0.000	0.000
177	A	224	LYS	1	0.880	0.950	25.352	10.008	10.008	0.000	0.000	0.000	0.000
178	A	225	ARG	1	0.824	0.888	27.155	10.013	10.013	0.000	0.000	0.000	0.000
179	A	226	GLN	0	0.004	0.019	22.193	-0.520	-0.520	0.000	0.000	0.000	0.000
180	A	227	ARG	1	0.863	0.932	22.351	12.008	12.008	0.000	0.000	0.000	0.000
181	A	228	GLU	-1	-0.797	-0.854	23.568	-10.856	-10.856	0.000	0.000	0.000	0.000
182	A	229	VAL	0	0.037	0.017	22.214	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	230	ILE	0	0.013	0.007	17.690	-0.299	-0.299	0.000	0.000	0.000	0.000
184	A	231	GLN	0	0.033	0.025	20.960	-0.226	-0.226	0.000	0.000	0.000	0.000
185	A	232	LYS	1	0.759	0.862	23.119	10.734	10.734	0.000	0.000	0.000	0.000
186	A	233	VAL	0	0.045	0.025	19.352	0.197	0.197	0.000	0.000	0.000	0.000
187	A	234	LEU	0	0.020	0.020	17.160	-0.095	-0.095	0.000	0.000	0.000	0.000
188	A	235	LYS	1	0.907	0.940	20.929	11.601	11.601	0.000	0.000	0.000	0.000
189	A	236	LYS	1	0.838	0.930	23.412	12.281	12.281	0.000	0.000	0.000	0.000
190	A	237	ILE	0	0.033	0.008	17.445	0.169	0.169	0.000	0.000	0.000	0.000
191	A	238	LEU	0	-0.006	0.000	18.811	0.183	0.183	0.000	0.000	0.000	0.000
192	A	239	ALA	0	0.038	0.017	22.184	0.242	0.242	0.000	0.000	0.000	0.000
193	A	240	LEU	0	-0.004	0.004	22.721	0.406	0.406	0.000	0.000	0.000	0.000
194	A	241	ASN	0	-0.051	-0.020	23.877	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	242	SER	0	0.055	0.040	22.799	0.036	0.036	0.000	0.000	0.000	0.000
196	A	243	ILE	0	0.061	0.031	16.074	-0.457	-0.457	0.000	0.000	0.000	0.000
197	A	244	SER	0	-0.004	-0.007	18.792	-0.846	-0.846	0.000	0.000	0.000	0.000
198	A	245	SER	0	0.020	-0.005	20.679	-0.050	-0.050	0.000	0.000	0.000	0.000
199	A	246	TYR	0	-0.020	-0.020	16.780	-0.588	-0.588	0.000	0.000	0.000	0.000
200	A	247	LYS	1	0.949	0.977	15.178	17.307	17.307	0.000	0.000	0.000	0.000
201	A	248	LYS	1	0.930	0.987	16.052	13.493	13.493	0.000	0.000	0.000	0.000
202	A	249	ILE	0	0.041	0.031	17.131	-0.316	-0.316	0.000	0.000	0.000	0.000
203	A	250	LEU	0	0.001	-0.010	11.776	-0.402	-0.402	0.000	0.000	0.000	0.000
204	A	251	SER	0	-0.075	-0.053	13.432	-0.824	-0.824	0.000	0.000	0.000	0.000
205	A	252	ALA	0	-0.002	0.002	15.139	0.061	0.061	0.000	0.000	0.000	0.000
206	A	253	VAL	0	0.023	0.016	13.004	0.101	0.101	0.000	0.000	0.000	0.000
207	A	254	SER	0	0.018	0.011	11.361	-1.638	-1.638	0.000	0.000	0.000	0.000
208	A	255	ASN	0	-0.009	-0.002	11.001	-2.518	-2.518	0.000	0.000	0.000	0.000
209	A	256	ASN	0	-0.032	-0.010	13.193	-0.141	-0.141	0.000	0.000	0.000	0.000
210	A	257	MET	0	0.010	0.007	7.819	1.157	1.157	0.000	0.000	0.000	0.000
211	A	258	GLN	0	0.034	0.024	3.848	1.130	1.331	0.000	-0.025	-0.176	0.000
212	A	259	THR	0	-0.030	-0.029	4.040	2.904	3.194	-0.001	-0.098	-0.191	0.000
213	A	260	ASN	0	0.033	-0.001	2.160	-32.902	-30.888	5.761	-3.152	-4.623	-0.039
214	A	261	ILE	0	-0.004	0.012	1.940	-24.805	-25.706	9.618	-4.287	-4.431	-0.058
215	A	262	GLU	-1	-0.728	-0.891	2.076	-140.724	-138.353	16.664	-9.225	-9.810	-0.130
216	A	263	ILE	0	-0.048	-0.023	3.681	6.978	7.167	0.000	-0.004	-0.185	0.000
217	A	264	SER	0	0.035	0.039	6.529	4.427	4.427	0.000	0.000	0.000	0.000
218	A	265	SER	0	0.006	-0.008	8.697	2.094	2.094	0.000	0.000	0.000	0.000
219	A	266	LYS	1	0.951	0.957	11.845	17.454	17.454	0.000	0.000	0.000	0.000
220	A	267	THR	0	0.059	0.038	8.367	0.089	0.089	0.000	0.000	0.000	0.000
221	A	268	ILE	0	-0.029	-0.027	11.458	0.561	0.561	0.000	0.000	0.000	0.000
222	A	269	PRO	0	0.021	0.015	14.186	0.617	0.617	0.000	0.000	0.000	0.000
223	A	270	ASN	0	0.012	0.015	12.892	0.764	0.764	0.000	0.000	0.000	0.000
224	A	271	LEU	0	0.013	0.001	9.912	0.253	0.253	0.000	0.000	0.000	0.000
225	A	272	LEU	0	-0.024	-0.023	14.012	0.830	0.830	0.000	0.000	0.000	0.000
226	A	273	ALA	0	0.011	0.027	17.432	0.904	0.904	0.000	0.000	0.000	0.000
227	A	274	TYR	0	-0.026	-0.034	14.668	0.157	0.157	0.000	0.000	0.000	0.000
228	A	275	LYS	1	0.802	0.896	18.342	13.814	13.814	0.000	0.000	0.000	0.000
229	A	276	ASP	-1	-0.846	-0.930	19.975	-13.134	-13.134	0.000	0.000	0.000	0.000
230	A	277	SER	0	0.013	-0.001	20.320	0.361	0.361	0.000	0.000	0.000	0.000
231	A	278	LEU	0	-0.075	-0.009	17.003	0.111	0.111	0.000	0.000	0.000	0.000
232	A	279	GLU	-1	-0.825	-0.902	21.428	-12.851	-12.851	0.000	0.000	0.000	0.000
233	A	280	HIS	0	-0.060	-0.014	24.438	0.647	0.647	0.000	0.000	0.000	0.000
234	A	281	ILE	0	0.002	0.002	21.400	-0.354	-0.354	0.000	0.000	0.000	0.000
235	A	282	LYS	1	0.905	0.958	24.355	11.499	11.499	0.000	0.000	0.000	0.000
236	A	283	SER	0	0.003	-0.035	24.297	-0.681	-0.681	0.000	0.000	0.000	0.000
237	A	284	TYR	0	-0.049	-0.028	24.397	0.778	0.778	0.000	0.000	0.000	0.000
238	A	285	GLN	0	-0.031	-0.044	25.112	-0.465	-0.465	0.000	0.000	0.000	0.000
239	A	286	LEU	0	-0.033	0.001	22.588	0.317	0.317	0.000	0.000	0.000	0.000
240	A	287	LYS	1	0.904	0.950	25.580	9.294	9.294	0.000	0.000	0.000	0.000
241	A	288	GLY	0	-0.001	0.003	28.476	-0.035	-0.035	0.000	0.000	0.000	0.000
242	A	289	GLU	-1	-0.880	-0.943	30.603	-9.056	-9.056	0.000	0.000	0.000	0.000
243	A	290	ASP	-1	-0.841	-0.910	33.496	-9.122	-9.122	0.000	0.000	0.000	0.000
244	A	291	ALA	0	-0.008	-0.002	33.983	0.207	0.207	0.000	0.000	0.000	0.000
245	A	292	THR	0	-0.039	-0.029	35.277	-0.100	-0.100	0.000	0.000	0.000	0.000
246	A	293	LEU	0	-0.007	0.016	32.084	0.095	0.095	0.000	0.000	0.000	0.000
247	A	294	SER	0	0.024	0.001	36.305	0.176	0.176	0.000	0.000	0.000	0.000
248	A	295	ASP	-1	-0.848	-0.886	33.151	-9.054	-9.054	0.000	0.000	0.000	0.000
249	A	296	GLY	0	0.028	0.009	36.428	-0.033	-0.033	0.000	0.000	0.000	0.000
250	A	297	GLY	0	-0.023	-0.007	33.489	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	298	SER	0	0.035	0.012	32.630	0.087	0.087	0.000	0.000	0.000	0.000
252	A	299	TYR	0	-0.087	-0.078	28.761	-0.633	-0.633	0.000	0.000	0.000	0.000
253	A	300	GLN	0	-0.020	-0.009	28.598	0.246	0.246	0.000	0.000	0.000	0.000
254	A	301	ILE	0	0.030	0.019	29.168	-0.336	-0.336	0.000	0.000	0.000	0.000
255	A	302	LEU	0	0.003	0.001	25.006	0.133	0.133	0.000	0.000	0.000	0.000
256	A	303	THR	0	0.042	0.036	29.651	0.005	0.005	0.000	0.000	0.000	0.000
257	A	304	LYS	1	0.814	0.878	30.320	8.617	8.617	0.000	0.000	0.000	0.000
258	A	305	LYS	1	0.939	0.965	30.543	8.341	8.341	0.000	0.000	0.000	0.000
259	A	306	HIS	0	0.030	0.024	28.707	-0.339	-0.339	0.000	0.000	0.000	0.000
260	A	307	LEU	0	0.048	0.028	23.436	-0.280	-0.280	0.000	0.000	0.000	0.000
261	A	308	LEU	0	0.011	0.015	26.044	-0.457	-0.457	0.000	0.000	0.000	0.000
262	A	309	ALA	0	0.006	-0.002	27.235	-0.257	-0.257	0.000	0.000	0.000	0.000
263	A	310	VAL	0	-0.021	-0.011	23.399	-0.276	-0.276	0.000	0.000	0.000	0.000
264	A	311	GLN	0	0.022	-0.001	22.123	-0.312	-0.312	0.000	0.000	0.000	0.000
265	A	312	ASN	0	-0.013	-0.029	23.004	-0.790	-0.790	0.000	0.000	0.000	0.000
266	A	313	ARG	1	0.854	0.945	23.565	12.671	12.671	0.000	0.000	0.000	0.000
267	A	314	ILE	0	0.030	0.003	18.871	-0.179	-0.179	0.000	0.000	0.000	0.000
268	A	315	LYS	1	0.792	0.882	20.637	12.906	12.906	0.000	0.000	0.000	0.000
269	A	316	LYS	1	0.890	0.946	21.672	10.921	10.921	0.000	0.000	0.000	0.000
270	A	317	GLU	-1	-0.805	-0.888	21.422	-12.871	-12.871	0.000	0.000	0.000	0.000
271	A	318	LEU	0	-0.031	0.007	16.438	-0.457	-0.457	0.000	0.000	0.000	0.000
272	A	319	ASP	-1	-0.798	-0.888	19.230	-14.557	-14.557	0.000	0.000	0.000	0.000
273	A	320	LYS	1	0.876	0.956	14.848	20.075	20.075	0.000	0.000	0.000	0.000
274	A	321	LYS	1	0.982	0.982	21.363	12.203	12.203	0.000	0.000	0.000	0.000
275	A	322	ARG	1	0.910	0.960	23.588	11.922	11.922	0.000	0.000	0.000	0.000
276	A	323	SER	0	0.083	0.052	24.655	0.239	0.239	0.000	0.000	0.000	0.000
277	A	324	LYS	1	0.878	0.942	27.115	10.359	10.359	0.000	0.000	0.000	0.000
278	A	325	THR	0	0.066	0.038	29.063	0.221	0.221	0.000	0.000	0.000	0.000
279	A	326	LEU	0	-0.038	-0.020	25.840	-0.308	-0.308	0.000	0.000	0.000	0.000
280	A	327	LYS	1	0.901	0.967	20.123	13.836	13.836	0.000	0.000	0.000	0.000
281	A	328	THR	0	-0.022	-0.027	22.451	-0.268	-0.268	0.000	0.000	0.000	0.000
282	A	329	SER	0	0.020	0.017	20.672	0.151	0.151	0.000	0.000	0.000	0.000
283	A	330	ALA	0	0.020	-0.003	22.931	0.138	0.138	0.000	0.000	0.000	0.000
284	A	331	ILE	0	0.000	0.012	24.783	0.216	0.216	0.000	0.000	0.000	0.000
285	A	332	LEU	0	-0.041	-0.023	27.999	-0.046	-0.046	0.000	0.000	0.000	0.000
286	A	333	TYR	0	0.027	0.000	30.598	0.275	0.275	0.000	0.000	0.000	0.000
287	A	334	GLU	-1	-0.774	-0.911	33.671	-8.877	-8.877	0.000	0.000	0.000	0.000
288	A	335	ASP	-1	-0.788	-0.892	32.768	-8.831	-8.831	0.000	0.000	0.000	0.000
289	A	336	TYR	0	-0.016	-0.003	33.197	0.070	0.070	0.000	0.000	0.000	0.000
290	A	337	TYR	0	-0.010	-0.008	35.107	0.167	0.167	0.000	0.000	0.000	0.000
291	A	338	GLY	0	-0.016	0.003	37.978	0.212	0.212	0.000	0.000	0.000	0.000
292	A	339	LEU	0	-0.054	-0.034	38.827	0.197	0.197	0.000	0.000	0.000	0.000
293	A	340	GLU	-1	-0.850	-0.949	36.915	-7.809	-7.809	0.000	0.000	0.000	0.000
294	A	341	HIS	0	-0.060	-0.014	40.017	0.056	0.056	0.000	0.000	0.000	0.000
295	A	342	HIS	0	-0.057	-0.017	35.976	0.080	0.080	0.000	0.000	0.000	0.000
296	A	343	HIS	0	0.024	0.013	40.263	0.163	0.163	0.000	0.000	0.000	0.000
297	A	344	HIS	1	0.885	0.960	38.463	7.466	7.466	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:48:LYS)