FMO DATABASE

FMODB ID: 226GR

Calculation Name: 3ZIK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZIK

Chain ID: A

ChEMBL ID:

UniProt ID: Q75E93

Base Structure: X-ray

Registration Date: 2023-06-20

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	373
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5814737.59049
FMO2-HF: Nuclear repulsion	5665985.528811
FMO2-HF: Total energy	-148752.061679
FMO2-MP2: Total energy	-149184.445447

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:189:ARG)

Summations of interaction energy for fragment #1(A:189:ARG)

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.
-129.514	-129.235	29.174	-13.046	-16.405	-0.128

Interaction energy analysis for fragmet #1(A:189:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.875 / q_NPA : 0.917

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	191	PHE	0	0.027	0.005	3.305	0.644	2.892	0.020	-0.947	-1.322	0.002
4	A	192	ASN	0	-0.046	-0.023	1.945	-36.806	-38.188	13.459	-5.564	-6.513	-0.071
5	A	193	GLU	-1	-0.877	-0.927	4.879	-31.556	-31.294	-0.001	-0.021	-0.240	0.000
6	A	194	LEU	0	-0.054	-0.005	7.185	3.983	3.983	0.000	0.000	0.000	0.000
7	A	195	ARG	1	0.904	0.946	9.496	22.297	22.297	0.000	0.000	0.000	0.000
8	A	196	THR	0	-0.048	-0.047	12.777	1.398	1.398	0.000	0.000	0.000	0.000
9	A	197	MET	0	0.029	0.014	14.001	-1.109	-1.109	0.000	0.000	0.000	0.000
10	A	198	GLY	0	0.051	0.029	15.866	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	199	GLU	-1	-0.777	-0.865	11.835	-21.886	-21.886	0.000	0.000	0.000	0.000
12	A	200	THR	0	-0.039	-0.034	11.201	-1.402	-1.402	0.000	0.000	0.000	0.000
13	A	201	LEU	0	0.005	0.008	12.279	-0.356	-0.356	0.000	0.000	0.000	0.000
14	A	202	LYS	1	0.793	0.868	13.996	15.863	15.863	0.000	0.000	0.000	0.000
15	A	203	TYR	0	-0.040	-0.041	4.955	0.483	0.483	0.000	0.000	0.000	0.000
16	A	204	SER	0	-0.051	-0.042	11.253	-0.573	-0.573	0.000	0.000	0.000	0.000
17	A	205	GLU	-1	-0.791	-0.863	13.214	-14.357	-14.357	0.000	0.000	0.000	0.000
18	A	206	ASP	-1	-0.744	-0.846	14.701	-14.938	-14.938	0.000	0.000	0.000	0.000
19	A	207	LEU	0	0.002	0.000	12.832	0.452	0.452	0.000	0.000	0.000	0.000
20	A	208	ASP	-1	-0.773	-0.860	15.790	-16.934	-16.934	0.000	0.000	0.000	0.000
21	A	209	PHE	0	-0.036	-0.008	18.490	0.910	0.910	0.000	0.000	0.000	0.000
22	A	210	ILE	0	-0.034	-0.012	16.399	0.723	0.723	0.000	0.000	0.000	0.000
23	A	211	LEU	0	-0.017	-0.002	16.727	0.463	0.463	0.000	0.000	0.000	0.000
24	A	212	SER	0	-0.032	-0.008	20.890	0.622	0.622	0.000	0.000	0.000	0.000
25	A	213	ASP	-1	-0.822	-0.941	24.189	-10.883	-10.883	0.000	0.000	0.000	0.000
26	A	214	ASN	0	-0.060	-0.035	25.499	0.641	0.641	0.000	0.000	0.000	0.000
27	A	215	SER	0	-0.093	-0.046	22.886	0.298	0.298	0.000	0.000	0.000	0.000
28	A	216	MET	0	-0.054	-0.025	24.928	-0.160	-0.160	0.000	0.000	0.000	0.000
29	A	217	THR	0	-0.012	0.009	27.717	0.297	0.297	0.000	0.000	0.000	0.000
30	A	218	THR	0	0.019	0.017	30.149	0.399	0.399	0.000	0.000	0.000	0.000
31	A	219	PRO	0	0.062	0.017	29.770	-0.377	-0.377	0.000	0.000	0.000	0.000
32	A	220	GLU	-1	-0.918	-0.952	28.816	-9.941	-9.941	0.000	0.000	0.000	0.000
33	A	221	HIS	0	0.000	0.001	26.804	-0.372	-0.372	0.000	0.000	0.000	0.000
34	A	222	ARG	1	0.929	0.979	24.205	11.375	11.375	0.000	0.000	0.000	0.000
35	A	223	ARG	1	0.874	0.943	23.975	9.913	9.913	0.000	0.000	0.000	0.000
36	A	224	ASN	0	-0.043	-0.053	23.417	-0.498	-0.498	0.000	0.000	0.000	0.000
37	A	225	ASN	0	0.011	0.009	20.740	-0.816	-0.816	0.000	0.000	0.000	0.000
38	A	226	MET	0	0.007	0.023	19.270	-0.638	-0.638	0.000	0.000	0.000	0.000
39	A	227	LEU	0	-0.039	-0.021	18.989	-0.542	-0.542	0.000	0.000	0.000	0.000
40	A	228	ARG	1	0.732	0.834	15.921	14.473	14.473	0.000	0.000	0.000	0.000
41	A	229	LEU	0	0.069	0.043	13.742	-0.750	-0.750	0.000	0.000	0.000	0.000
42	A	230	CYS	0	-0.036	-0.015	14.131	-1.040	-1.040	0.000	0.000	0.000	0.000
43	A	231	LEU	0	-0.034	-0.018	14.715	-0.544	-0.544	0.000	0.000	0.000	0.000
44	A	232	ASP	-1	-0.857	-0.940	11.040	-19.185	-19.185	0.000	0.000	0.000	0.000
45	A	233	MET	0	-0.056	-0.041	9.947	-1.547	-1.547	0.000	0.000	0.000	0.000
46	A	234	MET	0	-0.055	-0.018	10.285	-1.443	-1.443	0.000	0.000	0.000	0.000
47	A	235	ASN	0	-0.006	0.009	10.084	0.346	0.346	0.000	0.000	0.000	0.000
48	A	236	ASN	0	-0.035	-0.024	4.444	1.219	1.282	-0.001	-0.004	-0.057	0.000
49	A	237	GLU	-1	-0.762	-0.867	4.088	-36.697	-36.544	0.000	-0.037	-0.115	0.000
50	A	238	ASP	-1	-0.821	-0.897	2.143	-47.870	-48.012	6.505	-2.752	-3.611	-0.006
51	A	239	LEU	0	0.057	0.049	3.457	0.430	0.534	0.024	0.095	-0.222	0.000
52	A	240	CYS	0	-0.041	-0.005	6.864	3.029	3.029	0.000	0.000	0.000	0.000
53	A	241	GLN	0	-0.030	-0.025	1.815	-30.208	-31.235	9.168	-3.816	-4.325	-0.053
54	A	242	TYR	0	-0.003	0.009	5.666	2.663	2.663	0.000	0.000	0.000	0.000
55	A	243	ILE	0	0.039	0.009	7.330	2.768	2.768	0.000	0.000	0.000	0.000
56	A	244	VAL	0	-0.005	-0.014	8.574	1.814	1.814	0.000	0.000	0.000	0.000
57	A	245	LYS	1	0.867	0.940	7.042	32.843	32.843	0.000	0.000	0.000	0.000
58	A	246	TYR	0	-0.042	-0.020	8.510	1.583	1.583	0.000	0.000	0.000	0.000
59	A	247	ARG	1	0.756	0.825	12.557	19.860	19.860	0.000	0.000	0.000	0.000
60	A	248	HIS	0	-0.031	-0.004	13.367	0.659	0.659	0.000	0.000	0.000	0.000
61	A	249	ARG	1	0.847	0.898	14.867	16.070	16.070	0.000	0.000	0.000	0.000
62	A	250	GLU	-1	-0.777	-0.837	17.776	-15.780	-15.780	0.000	0.000	0.000	0.000
63	A	251	VAL	0	0.052	0.015	14.338	0.687	0.687	0.000	0.000	0.000	0.000
64	A	252	TRP	0	0.010	0.014	17.619	0.482	0.482	0.000	0.000	0.000	0.000
65	A	253	GLU	-1	-0.758	-0.892	19.527	-12.334	-12.334	0.000	0.000	0.000	0.000
66	A	254	TRP	0	0.049	0.029	20.386	0.426	0.426	0.000	0.000	0.000	0.000
67	A	255	CYS	0	-0.039	-0.019	18.938	0.423	0.423	0.000	0.000	0.000	0.000
68	A	256	PHE	0	0.003	-0.013	20.514	0.585	0.585	0.000	0.000	0.000	0.000
69	A	257	GLN	0	-0.051	-0.013	24.640	0.775	0.775	0.000	0.000	0.000	0.000
70	A	258	GLY	0	0.023	0.016	27.147	0.461	0.461	0.000	0.000	0.000	0.000
71	A	259	THR	0	-0.023	-0.003	27.428	-0.421	-0.421	0.000	0.000	0.000	0.000
72	A	260	ASP	-1	-0.779	-0.883	29.888	-8.324	-8.324	0.000	0.000	0.000	0.000
73	A	261	PRO	0	0.042	0.033	31.929	-0.207	-0.207	0.000	0.000	0.000	0.000
74	A	262	LYS	1	0.880	0.916	33.250	8.260	8.260	0.000	0.000	0.000	0.000
75	A	263	GLN	0	-0.034	-0.004	30.326	-0.169	-0.169	0.000	0.000	0.000	0.000
76	A	264	LYS	1	0.803	0.896	29.726	8.308	8.308	0.000	0.000	0.000	0.000
77	A	265	VAL	0	-0.016	-0.013	25.853	-0.263	-0.263	0.000	0.000	0.000	0.000
78	A	266	THR	0	0.044	0.001	25.617	-0.449	-0.449	0.000	0.000	0.000	0.000
79	A	267	SER	0	0.050	0.025	25.143	-0.363	-0.363	0.000	0.000	0.000	0.000
80	A	268	LEU	0	-0.017	0.011	23.390	-0.241	-0.241	0.000	0.000	0.000	0.000
81	A	269	LEU	0	-0.036	-0.018	20.524	-0.461	-0.461	0.000	0.000	0.000	0.000
82	A	270	GLN	0	-0.004	-0.034	20.607	-0.346	-0.346	0.000	0.000	0.000	0.000
83	A	271	CYS	0	-0.062	-0.024	21.699	-0.230	-0.230	0.000	0.000	0.000	0.000
84	A	272	PHE	0	0.041	0.010	13.885	-0.368	-0.368	0.000	0.000	0.000	0.000
85	A	273	ILE	0	0.026	-0.006	16.173	-0.895	-0.895	0.000	0.000	0.000	0.000
86	A	274	ALA	0	-0.022	-0.016	17.015	-0.760	-0.760	0.000	0.000	0.000	0.000
87	A	275	ASP	-1	-0.748	-0.810	17.914	-15.647	-15.647	0.000	0.000	0.000	0.000
88	A	276	LYS	1	0.841	0.931	8.879	25.836	25.836	0.000	0.000	0.000	0.000
89	A	277	ILE	0	-0.020	-0.014	11.407	-1.994	-1.994	0.000	0.000	0.000	0.000
90	A	278	PRO	0	0.037	0.048	13.963	0.830	0.830	0.000	0.000	0.000	0.000
91	A	279	LEU	0	-0.016	-0.003	15.382	-0.909	-0.909	0.000	0.000	0.000	0.000
92	A	280	LEU	0	0.033	0.005	15.475	0.407	0.407	0.000	0.000	0.000	0.000
93	A	281	ARG	1	0.887	0.919	18.493	14.181	14.181	0.000	0.000	0.000	0.000
94	A	282	HIS	0	0.036	0.024	20.264	0.525	0.525	0.000	0.000	0.000	0.000
95	A	283	ASP	-1	-0.778	-0.855	20.936	-13.681	-13.681	0.000	0.000	0.000	0.000
96	A	284	LYS	1	0.949	0.959	23.058	11.940	11.940	0.000	0.000	0.000	0.000
97	A	285	ARG	1	0.746	0.836	21.306	13.918	13.918	0.000	0.000	0.000	0.000
98	A	286	TRP	0	-0.003	0.007	19.305	0.111	0.111	0.000	0.000	0.000	0.000
99	A	287	ALA	0	0.023	0.019	24.673	0.189	0.189	0.000	0.000	0.000	0.000
100	A	288	MET	0	-0.075	-0.026	25.357	0.125	0.125	0.000	0.000	0.000	0.000
101	A	289	LEU	0	-0.037	-0.002	23.466	0.178	0.178	0.000	0.000	0.000	0.000
102	A	290	SER	0	0.017	0.010	27.719	0.256	0.256	0.000	0.000	0.000	0.000
103	A	291	LEU	0	0.075	0.019	30.345	0.051	0.051	0.000	0.000	0.000	0.000
104	A	292	GLU	-1	-0.837	-0.923	32.758	-8.136	-8.136	0.000	0.000	0.000	0.000
105	A	293	ASN	0	-0.045	-0.024	34.688	0.330	0.330	0.000	0.000	0.000	0.000
106	A	294	PHE	0	-0.050	-0.031	26.867	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	295	ILE	0	0.021	0.012	27.456	0.025	0.025	0.000	0.000	0.000	0.000
108	A	296	LEU	0	0.058	0.035	31.134	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	297	PRO	0	-0.004	-0.005	34.616	0.101	0.101	0.000	0.000	0.000	0.000
110	A	298	LEU	0	-0.053	-0.023	28.846	0.056	0.056	0.000	0.000	0.000	0.000
111	A	299	ALA	0	-0.021	-0.009	31.908	0.020	0.020	0.000	0.000	0.000	0.000
112	A	300	THR	0	-0.040	-0.037	33.120	0.188	0.188	0.000	0.000	0.000	0.000
113	A	301	ASP	-1	-0.821	-0.890	35.451	-8.080	-8.080	0.000	0.000	0.000	0.000
114	A	302	GLU	-1	-0.802	-0.913	34.648	-8.314	-8.314	0.000	0.000	0.000	0.000
115	A	303	VAL	0	-0.072	-0.010	35.102	-0.089	-0.089	0.000	0.000	0.000	0.000
116	A	304	PHE	0	0.037	0.008	27.505	-0.182	-0.182	0.000	0.000	0.000	0.000
117	A	305	PRO	0	-0.033	-0.002	30.673	0.193	0.193	0.000	0.000	0.000	0.000
118	A	306	LYS	1	1.000	0.985	30.708	8.430	8.430	0.000	0.000	0.000	0.000
119	A	307	LYS	1	0.937	0.970	30.522	7.997	7.997	0.000	0.000	0.000	0.000
120	A	308	ILE	0	0.043	0.033	26.014	0.081	0.081	0.000	0.000	0.000	0.000
121	A	309	ALA	0	-0.012	-0.004	30.092	0.137	0.137	0.000	0.000	0.000	0.000
122	A	310	GLY	0	0.129	0.058	28.913	-0.290	-0.290	0.000	0.000	0.000	0.000
123	A	311	SER	0	0.035	0.006	26.888	0.142	0.142	0.000	0.000	0.000	0.000
124	A	312	ARG	1	0.995	0.981	24.871	10.211	10.211	0.000	0.000	0.000	0.000
125	A	313	LEU	0	0.018	0.022	20.608	-0.037	-0.037	0.000	0.000	0.000	0.000
126	A	314	VAL	0	0.051	0.034	23.083	-0.340	-0.340	0.000	0.000	0.000	0.000
127	A	315	LYS	1	0.870	0.933	24.238	9.090	9.090	0.000	0.000	0.000	0.000
128	A	316	LEU	0	-0.020	0.002	20.653	0.003	0.003	0.000	0.000	0.000	0.000
129	A	317	ASN	0	0.086	0.023	18.539	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	318	TYR	0	0.019	0.006	20.368	-0.388	-0.388	0.000	0.000	0.000	0.000
131	A	319	GLN	0	-0.009	-0.015	22.772	-0.232	-0.232	0.000	0.000	0.000	0.000
132	A	320	ASP	-1	-0.802	-0.889	17.100	-14.679	-14.679	0.000	0.000	0.000	0.000
133	A	321	LEU	0	0.027	0.024	16.942	-0.391	-0.391	0.000	0.000	0.000	0.000
134	A	322	LEU	0	-0.020	-0.022	19.365	-0.096	-0.096	0.000	0.000	0.000	0.000
135	A	323	ARG	1	0.785	0.883	20.599	12.679	12.679	0.000	0.000	0.000	0.000
136	A	324	LYS	1	0.828	0.903	14.272	16.750	16.750	0.000	0.000	0.000	0.000
137	A	325	LEU	0	-0.027	0.001	17.665	-0.562	-0.562	0.000	0.000	0.000	0.000
138	A	326	LYS	1	0.828	0.905	17.846	15.874	15.874	0.000	0.000	0.000	0.000
139	A	327	PHE	0	0.057	0.026	20.963	0.469	0.469	0.000	0.000	0.000	0.000
140	A	328	THR	0	-0.009	-0.009	23.821	-0.149	-0.149	0.000	0.000	0.000	0.000
141	A	329	ASN	0	-0.058	-0.054	25.805	0.472	0.472	0.000	0.000	0.000	0.000
142	A	330	THR	0	0.034	0.000	27.377	-0.308	-0.308	0.000	0.000	0.000	0.000
143	A	331	CYS	0	-0.025	0.038	28.412	-0.070	-0.070	0.000	0.000	0.000	0.000
144	A	332	GLU	-1	-0.688	-0.836	28.602	-10.045	-10.045	0.000	0.000	0.000	0.000
145	A	333	TYR	0	-0.041	-0.041	19.380	-0.196	-0.196	0.000	0.000	0.000	0.000
146	A	334	ALA	0	0.012	0.005	26.006	-0.300	-0.300	0.000	0.000	0.000	0.000
147	A	335	LEU	0	0.013	0.012	28.213	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	336	TYR	0	0.010	-0.010	19.904	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	337	ILE	0	-0.052	-0.022	21.908	-0.270	-0.270	0.000	0.000	0.000	0.000
150	A	338	TRP	0	0.046	0.005	25.122	-0.112	-0.112	0.000	0.000	0.000	0.000
151	A	339	ALA	0	0.025	0.013	27.868	0.012	0.012	0.000	0.000	0.000	0.000
152	A	340	THR	0	-0.036	-0.013	21.459	-0.104	-0.104	0.000	0.000	0.000	0.000
153	A	341	TYR	0	-0.078	-0.075	18.561	-0.638	-0.638	0.000	0.000	0.000	0.000
154	A	342	LEU	0	-0.052	-0.005	24.099	-0.040	-0.040	0.000	0.000	0.000	0.000
155	A	343	LEU	0	0.018	0.028	27.604	0.381	0.381	0.000	0.000	0.000	0.000
156	A	344	TYR	0	-0.016	-0.018	26.776	-0.110	-0.110	0.000	0.000	0.000	0.000
157	A	345	THR	0	-0.027	-0.014	31.342	0.059	0.059	0.000	0.000	0.000	0.000
158	A	346	GLU	-1	-0.912	-0.957	34.369	-7.819	-7.819	0.000	0.000	0.000	0.000
159	A	347	ALA	0	-0.024	0.006	35.967	-0.170	-0.170	0.000	0.000	0.000	0.000
160	A	348	VAL	0	-0.034	-0.019	35.128	0.009	0.009	0.000	0.000	0.000	0.000
161	A	349	TYR	0	-0.002	-0.016	37.727	0.138	0.138	0.000	0.000	0.000	0.000
162	A	350	GLY	0	0.006	0.011	40.352	-0.126	-0.126	0.000	0.000	0.000	0.000
163	A	351	ALA	0	-0.031	-0.023	37.895	0.019	0.019	0.000	0.000	0.000	0.000
164	A	352	VAL	0	0.018	0.021	39.758	-0.046	-0.046	0.000	0.000	0.000	0.000
165	A	353	PRO	0	0.028	0.006	41.953	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	354	ALA	0	-0.063	-0.020	40.231	0.044	0.044	0.000	0.000	0.000	0.000
167	A	355	LEU	0	0.019	0.006	35.736	-0.040	-0.040	0.000	0.000	0.000	0.000
168	A	356	ALA	0	0.043	0.039	39.855	0.000	0.000	0.000	0.000	0.000	0.000
169	A	357	ARG	1	0.909	0.964	43.304	7.038	7.038	0.000	0.000	0.000	0.000
170	A	358	LEU	0	-0.015	0.007	35.968	0.056	0.056	0.000	0.000	0.000	0.000
171	A	359	ILE	0	0.026	0.002	38.770	0.026	0.026	0.000	0.000	0.000	0.000
172	A	360	SER	0	-0.023	-0.018	41.210	0.087	0.087	0.000	0.000	0.000	0.000
173	A	361	ARG	1	0.868	0.931	43.785	6.689	6.689	0.000	0.000	0.000	0.000
174	A	362	GLY	0	0.057	0.046	39.894	0.047	0.047	0.000	0.000	0.000	0.000
175	A	363	GLN	0	-0.145	-0.090	38.617	0.096	0.096	0.000	0.000	0.000	0.000
176	A	364	LEU	0	0.025	0.023	33.500	-0.180	-0.180	0.000	0.000	0.000	0.000
177	A	365	LYS	1	0.786	0.868	29.450	9.948	9.948	0.000	0.000	0.000	0.000
178	A	366	ASP	-1	-0.798	-0.887	31.559	-9.385	-9.385	0.000	0.000	0.000	0.000
179	A	367	TRP	0	0.026	0.020	33.616	0.002	0.002	0.000	0.000	0.000	0.000
180	A	368	ASP	-1	-0.748	-0.875	34.032	-8.373	-8.373	0.000	0.000	0.000	0.000
181	A	369	THR	0	-0.043	-0.027	29.350	-0.130	-0.130	0.000	0.000	0.000	0.000
182	A	370	ALA	0	-0.005	-0.011	32.182	0.014	0.014	0.000	0.000	0.000	0.000
183	A	371	CYS	0	-0.056	-0.021	34.822	0.214	0.214	0.000	0.000	0.000	0.000
184	A	372	SER	0	0.046	0.027	33.164	0.057	0.057	0.000	0.000	0.000	0.000
185	A	373	LEU	0	-0.027	-0.004	30.896	0.024	0.024	0.000	0.000	0.000	0.000
186	A	374	LEU	0	-0.009	0.005	34.704	0.109	0.109	0.000	0.000	0.000	0.000
187	A	375	GLU	-1	-0.864	-0.953	37.781	-7.866	-7.866	0.000	0.000	0.000	0.000
188	A	376	ASN	0	-0.068	-0.043	34.214	0.202	0.202	0.000	0.000	0.000	0.000
189	A	377	ASN	0	-0.033	-0.016	35.530	0.059	0.059	0.000	0.000	0.000	0.000
190	A	378	ILE	0	-0.036	-0.001	38.964	0.191	0.191	0.000	0.000	0.000	0.000
191	A	379	VAL	0	0.015	0.000	41.541	-0.103	-0.103	0.000	0.000	0.000	0.000
192	A	380	ALA	0	0.005	-0.013	43.182	0.124	0.124	0.000	0.000	0.000	0.000
193	A	381	ALA	0	-0.012	-0.011	45.345	0.150	0.150	0.000	0.000	0.000	0.000
194	A	382	PRO	0	-0.024	0.006	47.537	-0.047	-0.047	0.000	0.000	0.000	0.000
195	A	383	SER	0	-0.010	-0.031	48.445	0.182	0.182	0.000	0.000	0.000	0.000
196	A	384	GLY	0	0.036	-0.004	50.646	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	385	SER	0	0.016	-0.005	49.570	0.050	0.050	0.000	0.000	0.000	0.000
198	A	386	ASP	-1	-0.809	-0.861	46.146	-6.800	-6.800	0.000	0.000	0.000	0.000
199	A	387	ILE	0	0.010	0.004	48.289	-0.056	-0.056	0.000	0.000	0.000	0.000
200	A	388	GLU	-1	-0.898	-0.945	50.977	-5.742	-5.742	0.000	0.000	0.000	0.000
201	A	389	GLU	-1	-0.887	-0.943	45.153	-6.952	-6.952	0.000	0.000	0.000	0.000
202	A	390	TYR	0	0.026	-0.007	43.314	-0.080	-0.080	0.000	0.000	0.000	0.000
203	A	391	ALA	0	0.059	0.040	48.053	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	392	GLN	0	0.021	0.012	48.656	-0.113	-0.113	0.000	0.000	0.000	0.000
205	A	393	ALA	0	-0.027	-0.015	45.355	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	394	PHE	0	0.026	0.009	47.280	-0.044	-0.044	0.000	0.000	0.000	0.000
207	A	395	GLN	0	-0.014	-0.017	49.318	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	396	THR	0	-0.130	-0.068	46.621	0.036	0.036	0.000	0.000	0.000	0.000
209	A	397	LEU	0	-0.035	-0.026	44.044	-0.091	-0.091	0.000	0.000	0.000	0.000
210	A	398	ALA	0	0.005	0.004	48.095	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	399	GLY	0	-0.005	0.000	51.274	0.110	0.110	0.000	0.000	0.000	0.000
212	A	400	LEU	0	-0.046	-0.011	45.149	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	401	SER	0	-0.003	0.001	46.841	0.083	0.083	0.000	0.000	0.000	0.000
214	A	402	ARG	1	0.908	0.908	47.902	5.622	5.622	0.000	0.000	0.000	0.000
215	A	403	GLU	-1	-0.873	-0.911	44.338	-6.801	-6.801	0.000	0.000	0.000	0.000
216	A	404	LYS	1	0.770	0.887	41.950	7.119	7.119	0.000	0.000	0.000	0.000
217	A	405	LEU	0	-0.005	-0.003	43.987	-0.118	-0.118	0.000	0.000	0.000	0.000
218	A	406	THR	0	-0.005	-0.023	44.737	0.028	0.028	0.000	0.000	0.000	0.000
219	A	407	ASN	0	-0.036	-0.021	37.717	-0.090	-0.090	0.000	0.000	0.000	0.000
220	A	408	GLU	-1	-0.798	-0.898	38.556	-7.962	-7.962	0.000	0.000	0.000	0.000
221	A	409	GLY	0	0.044	0.011	38.341	0.084	0.084	0.000	0.000	0.000	0.000
222	A	410	VAL	0	0.046	0.006	39.071	0.086	0.086	0.000	0.000	0.000	0.000
223	A	411	LEU	0	-0.028	-0.007	42.350	0.152	0.152	0.000	0.000	0.000	0.000
224	A	412	LYS	1	0.835	0.921	36.685	8.405	8.405	0.000	0.000	0.000	0.000
225	A	413	CYS	0	-0.050	-0.007	40.345	0.025	0.025	0.000	0.000	0.000	0.000
226	A	414	LEU	0	-0.001	-0.003	42.744	0.127	0.127	0.000	0.000	0.000	0.000
227	A	415	ILE	0	-0.005	0.019	45.176	0.155	0.155	0.000	0.000	0.000	0.000
228	A	416	LYS	1	0.842	0.913	39.845	7.803	7.803	0.000	0.000	0.000	0.000
229	A	417	LEU	0	-0.052	-0.028	45.001	0.055	0.055	0.000	0.000	0.000	0.000
230	A	418	THR	0	-0.013	-0.030	47.111	0.117	0.117	0.000	0.000	0.000	0.000
231	A	419	ASN	0	-0.016	0.008	46.365	0.196	0.196	0.000	0.000	0.000	0.000
232	A	420	HIS	0	-0.032	0.004	46.560	0.197	0.197	0.000	0.000	0.000	0.000
233	A	421	THR	0	0.025	-0.003	51.461	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	422	THR	0	-0.006	-0.012	54.981	0.016	0.016	0.000	0.000	0.000	0.000
235	A	423	VAL	0	-0.021	-0.006	50.014	0.035	0.035	0.000	0.000	0.000	0.000
236	A	424	LEU	0	-0.029	-0.007	53.351	0.015	0.015	0.000	0.000	0.000	0.000
237	A	425	GLU	-1	-0.844	-0.905	55.814	-5.366	-5.366	0.000	0.000	0.000	0.000
238	A	426	LEU	0	-0.032	-0.011	54.935	0.090	0.090	0.000	0.000	0.000	0.000
239	A	427	SER	0	-0.034	-0.033	54.756	-0.023	-0.023	0.000	0.000	0.000	0.000
240	A	428	ALA	0	0.038	0.019	57.281	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	429	ASP	-1	-0.913	-0.960	60.111	-5.092	-5.092	0.000	0.000	0.000	0.000
242	A	430	LEU	0	-0.030	-0.018	55.092	0.002	0.002	0.000	0.000	0.000	0.000
243	A	431	LEU	0	-0.012	0.007	55.676	-0.054	-0.054	0.000	0.000	0.000	0.000
244	A	432	PRO	0	0.019	0.004	57.771	-0.046	-0.046	0.000	0.000	0.000	0.000
245	A	433	SER	0	0.005	0.013	56.443	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	434	LEU	0	0.034	0.029	50.884	-0.060	-0.060	0.000	0.000	0.000	0.000
247	A	435	VAL	0	0.031	0.008	54.457	-0.070	-0.070	0.000	0.000	0.000	0.000
248	A	436	ARG	1	0.855	0.914	56.775	5.124	5.124	0.000	0.000	0.000	0.000
249	A	437	SER	0	-0.048	-0.043	52.862	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	438	LEU	0	0.002	0.012	49.935	-0.073	-0.073	0.000	0.000	0.000	0.000
251	A	439	ALA	0	0.030	0.017	53.255	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	440	MET	0	0.021	0.019	55.945	0.014	0.014	0.000	0.000	0.000	0.000
253	A	441	SER	0	-0.040	-0.025	50.000	-0.039	-0.039	0.000	0.000	0.000	0.000
254	A	442	VAL	0	0.012	-0.008	52.276	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	443	GLN	0	-0.041	-0.026	53.615	-0.023	-0.023	0.000	0.000	0.000	0.000
256	A	444	LEU	0	-0.054	-0.017	51.056	0.031	0.031	0.000	0.000	0.000	0.000
257	A	445	HIS	0	0.028	0.015	48.754	-0.027	-0.027	0.000	0.000	0.000	0.000
258	A	446	GLN	0	0.080	0.038	52.369	-0.034	-0.034	0.000	0.000	0.000	0.000
259	A	447	ASN	0	-0.051	-0.039	54.500	0.055	0.055	0.000	0.000	0.000	0.000
260	A	448	ASN	0	-0.054	-0.021	49.764	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	449	ILE	0	0.025	0.036	51.112	-0.095	-0.095	0.000	0.000	0.000	0.000
262	A	450	VAL	0	0.019	0.008	53.162	-0.038	-0.038	0.000	0.000	0.000	0.000
263	A	451	SER	0	0.013	0.001	51.654	-0.071	-0.071	0.000	0.000	0.000	0.000
264	A	452	SER	0	-0.024	-0.022	46.479	0.023	0.023	0.000	0.000	0.000	0.000
265	A	453	ILE	0	0.020	0.015	45.401	-0.042	-0.042	0.000	0.000	0.000	0.000
266	A	454	SER	0	-0.025	-0.010	42.873	-0.168	-0.168	0.000	0.000	0.000	0.000
267	A	455	GLU	-1	-0.870	-0.921	37.315	-8.252	-8.252	0.000	0.000	0.000	0.000
268	A	456	ILE	0	0.052	0.024	39.039	0.107	0.107	0.000	0.000	0.000	0.000
269	A	457	LYS	1	0.878	0.924	41.416	6.478	6.478	0.000	0.000	0.000	0.000
270	A	458	THR	0	-0.008	-0.008	43.990	0.198	0.198	0.000	0.000	0.000	0.000
271	A	459	ASN	0	0.001	-0.008	39.123	0.238	0.238	0.000	0.000	0.000	0.000
272	A	460	LEU	0	-0.023	0.008	43.413	0.084	0.084	0.000	0.000	0.000	0.000
273	A	461	LEU	0	-0.010	-0.009	45.229	0.115	0.115	0.000	0.000	0.000	0.000
274	A	462	ILE	0	0.008	0.005	45.218	0.120	0.120	0.000	0.000	0.000	0.000
275	A	463	LEU	0	0.007	0.009	41.668	0.074	0.074	0.000	0.000	0.000	0.000
276	A	464	GLN	0	0.011	0.012	46.370	0.163	0.163	0.000	0.000	0.000	0.000
277	A	465	LEU	0	-0.015	-0.006	49.425	0.135	0.135	0.000	0.000	0.000	0.000
278	A	466	GLY	0	0.031	0.017	48.930	0.100	0.100	0.000	0.000	0.000	0.000
279	A	467	LEU	0	-0.022	-0.016	48.225	0.063	0.063	0.000	0.000	0.000	0.000
280	A	468	LEU	0	-0.001	-0.010	50.427	0.106	0.106	0.000	0.000	0.000	0.000
281	A	469	LEU	0	-0.012	0.009	52.605	0.107	0.107	0.000	0.000	0.000	0.000
282	A	470	ASN	0	-0.015	-0.007	49.471	0.142	0.142	0.000	0.000	0.000	0.000
283	A	471	ILE	0	-0.008	0.011	53.376	0.053	0.053	0.000	0.000	0.000	0.000
284	A	472	VAL	0	-0.023	-0.032	56.198	0.090	0.090	0.000	0.000	0.000	0.000
285	A	473	SER	0	-0.046	-0.030	56.434	0.084	0.084	0.000	0.000	0.000	0.000
286	A	474	GLU	-1	-0.784	-0.844	55.771	-5.511	-5.511	0.000	0.000	0.000	0.000
287	A	475	ALA	0	-0.010	-0.007	58.955	0.059	0.059	0.000	0.000	0.000	0.000
288	A	476	THR	0	0.008	0.017	60.723	-0.018	-0.018	0.000	0.000	0.000	0.000
289	A	477	THR	0	-0.047	-0.031	61.430	0.062	0.062	0.000	0.000	0.000	0.000
290	A	478	ALA	0	0.046	0.014	64.052	-0.017	-0.017	0.000	0.000	0.000	0.000
291	A	479	ALA	0	0.043	0.016	64.890	0.004	0.004	0.000	0.000	0.000	0.000
292	A	480	SER	0	0.016	0.014	60.909	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	481	THR	0	-0.076	-0.027	62.929	-0.059	-0.059	0.000	0.000	0.000	0.000
294	A	482	GLU	-1	-0.916	-0.955	64.765	-4.557	-4.557	0.000	0.000	0.000	0.000
295	A	483	GLU	-1	-0.809	-0.887	60.797	-5.126	-5.126	0.000	0.000	0.000	0.000
296	A	484	LEU	0	0.004	-0.002	59.102	-0.034	-0.034	0.000	0.000	0.000	0.000
297	A	485	THR	0	-0.006	-0.006	62.238	0.012	0.012	0.000	0.000	0.000	0.000
298	A	486	ASN	0	-0.051	-0.026	61.992	-0.026	-0.026	0.000	0.000	0.000	0.000
299	A	487	PHE	0	0.061	0.027	56.759	-0.019	-0.019	0.000	0.000	0.000	0.000
300	A	488	GLY	0	0.081	0.039	61.955	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	489	ALA	0	-0.062	-0.029	64.521	0.055	0.055	0.000	0.000	0.000	0.000
302	A	490	VAL	0	0.017	0.025	58.641	0.015	0.015	0.000	0.000	0.000	0.000
303	A	491	PHE	0	0.021	0.014	62.081	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	492	ARG	1	0.986	0.995	63.412	4.645	4.645	0.000	0.000	0.000	0.000
305	A	493	SER	0	-0.068	-0.042	62.858	0.048	0.048	0.000	0.000	0.000	0.000
306	A	494	VAL	0	0.010	0.001	59.724	0.004	0.004	0.000	0.000	0.000	0.000
307	A	495	PHE	0	0.006	0.021	62.720	0.016	0.016	0.000	0.000	0.000	0.000
308	A	496	VAL	0	-0.016	-0.010	66.044	0.046	0.046	0.000	0.000	0.000	0.000
309	A	497	LYS	1	0.795	0.892	62.854	4.830	4.830	0.000	0.000	0.000	0.000
310	A	498	LYS	1	0.887	0.965	62.008	4.717	4.717	0.000	0.000	0.000	0.000
311	A	499	PRO	0	-0.031	-0.009	57.268	0.030	0.030	0.000	0.000	0.000	0.000
312	A	500	THR	0	-0.051	-0.047	56.847	0.087	0.087	0.000	0.000	0.000	0.000
313	A	501	GLU	-1	-0.881	-0.919	53.740	-5.766	-5.766	0.000	0.000	0.000	0.000
314	A	502	MET	0	-0.035	-0.012	55.339	-0.018	-0.018	0.000	0.000	0.000	0.000
315	A	503	SER	0	-0.008	0.005	50.755	-0.106	-0.106	0.000	0.000	0.000	0.000
316	A	504	PHE	0	0.099	0.037	47.868	0.057	0.057	0.000	0.000	0.000	0.000
317	A	505	VAL	0	-0.033	-0.015	48.481	0.035	0.035	0.000	0.000	0.000	0.000
318	A	506	LEU	0	0.005	-0.004	51.098	0.090	0.090	0.000	0.000	0.000	0.000
319	A	507	GLN	0	0.002	-0.003	52.946	0.001	0.001	0.000	0.000	0.000	0.000
320	A	508	LEU	0	0.011	0.010	49.768	0.082	0.082	0.000	0.000	0.000	0.000
321	A	509	PHE	0	-0.039	-0.023	53.746	0.077	0.077	0.000	0.000	0.000	0.000
322	A	510	LEU	0	-0.004	-0.007	55.972	0.102	0.102	0.000	0.000	0.000	0.000
323	A	511	LEU	0	0.015	0.024	54.698	0.086	0.086	0.000	0.000	0.000	0.000
324	A	512	VAL	0	-0.016	-0.018	54.708	0.065	0.065	0.000	0.000	0.000	0.000
325	A	513	TYR	0	-0.030	-0.011	57.858	0.097	0.097	0.000	0.000	0.000	0.000
326	A	514	ALA	0	0.052	0.035	61.070	0.093	0.093	0.000	0.000	0.000	0.000
327	A	515	TYR	0	-0.006	-0.012	58.671	0.074	0.074	0.000	0.000	0.000	0.000
328	A	516	SER	0	-0.085	-0.049	61.595	0.067	0.067	0.000	0.000	0.000	0.000
329	A	517	ALA	0	0.003	-0.003	63.387	0.074	0.074	0.000	0.000	0.000	0.000
330	A	518	GLY	0	0.022	0.015	65.999	0.083	0.083	0.000	0.000	0.000	0.000
331	A	519	ALA	0	-0.033	-0.016	64.894	0.069	0.069	0.000	0.000	0.000	0.000
332	A	520	ALA	0	-0.017	-0.016	66.970	0.054	0.054	0.000	0.000	0.000	0.000
333	A	521	GLY	0	-0.028	-0.001	69.036	0.066	0.066	0.000	0.000	0.000	0.000
334	A	522	VAL	0	-0.064	-0.040	68.705	0.074	0.074	0.000	0.000	0.000	0.000
335	A	523	GLN	0	0.013	0.004	70.888	-0.070	-0.070	0.000	0.000	0.000	0.000
336	A	524	LEU	0	-0.016	0.003	67.239	0.023	0.023	0.000	0.000	0.000	0.000
337	A	525	PRO	0	-0.009	0.007	71.930	0.056	0.056	0.000	0.000	0.000	0.000
338	A	526	PRO	0	0.044	-0.001	72.789	-0.058	-0.058	0.000	0.000	0.000	0.000
339	A	527	ALA	0	0.028	0.020	72.323	-0.044	-0.044	0.000	0.000	0.000	0.000
340	A	528	GLU	-1	-0.896	-0.962	68.994	-4.632	-4.632	0.000	0.000	0.000	0.000
341	A	529	ALA	0	0.017	0.005	68.009	-0.085	-0.085	0.000	0.000	0.000	0.000
342	A	530	ASP	-1	-0.852	-0.931	68.197	-4.524	-4.524	0.000	0.000	0.000	0.000
343	A	531	PHE	0	-0.058	-0.020	62.158	-0.054	-0.054	0.000	0.000	0.000	0.000
344	A	532	LEU	0	-0.001	-0.007	62.470	-0.077	-0.077	0.000	0.000	0.000	0.000
345	A	533	LYS	1	0.898	0.960	63.336	4.531	4.531	0.000	0.000	0.000	0.000
346	A	534	SER	0	0.000	-0.021	63.871	-0.079	-0.079	0.000	0.000	0.000	0.000
347	A	535	GLU	-1	-0.848	-0.939	59.680	-5.373	-5.373	0.000	0.000	0.000	0.000
348	A	536	LEU	0	-0.044	-0.020	58.886	-0.125	-0.125	0.000	0.000	0.000	0.000
349	A	537	GLU	-1	-0.922	-0.980	59.600	-4.904	-4.904	0.000	0.000	0.000	0.000
350	A	538	ALA	0	0.002	0.007	58.638	-0.052	-0.052	0.000	0.000	0.000	0.000
351	A	539	PHE	0	-0.008	0.002	51.909	-0.114	-0.114	0.000	0.000	0.000	0.000
352	A	540	ALA	0	-0.035	-0.016	55.017	-0.109	-0.109	0.000	0.000	0.000	0.000
353	A	541	THR	0	-0.108	-0.067	56.211	-0.025	-0.025	0.000	0.000	0.000	0.000
354	A	542	ASP	-1	-0.834	-0.896	51.377	-6.060	-6.060	0.000	0.000	0.000	0.000
355	A	543	VAL	0	-0.050	-0.026	47.310	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	544	SER	0	0.027	-0.002	48.560	-0.092	-0.092	0.000	0.000	0.000	0.000
357	A	545	SER	0	0.023	-0.002	49.127	-0.127	-0.127	0.000	0.000	0.000	0.000
358	A	546	TYR	0	-0.050	-0.021	46.987	0.039	0.039	0.000	0.000	0.000	0.000
359	A	547	ASN	0	-0.059	-0.030	43.261	-0.255	-0.255	0.000	0.000	0.000	0.000
360	A	548	HIS	0	0.034	0.024	45.180	0.024	0.024	0.000	0.000	0.000	0.000
361	A	549	ASN	0	0.017	-0.002	48.587	0.161	0.161	0.000	0.000	0.000	0.000
362	A	550	ILE	0	0.019	0.008	49.585	0.105	0.105	0.000	0.000	0.000	0.000
363	A	551	HIS	0	0.067	0.050	52.957	0.132	0.132	0.000	0.000	0.000	0.000
364	A	552	THR	0	-0.012	-0.006	54.635	0.125	0.125	0.000	0.000	0.000	0.000
365	A	553	ARG	1	0.795	0.876	51.981	5.986	5.986	0.000	0.000	0.000	0.000
366	A	554	ILE	0	0.059	0.036	55.264	0.091	0.091	0.000	0.000	0.000	0.000
367	A	555	THR	0	-0.019	-0.013	58.855	0.111	0.111	0.000	0.000	0.000	0.000
368	A	556	ARG	1	0.853	0.900	58.571	5.363	5.363	0.000	0.000	0.000	0.000
369	A	557	VAL	0	-0.024	-0.006	60.854	0.055	0.055	0.000	0.000	0.000	0.000
370	A	558	LEU	0	-0.008	-0.003	61.862	0.081	0.081	0.000	0.000	0.000	0.000
371	A	559	GLU	-1	-0.935	-0.960	64.982	-4.809	-4.809	0.000	0.000	0.000	0.000
372	A	560	THR	0	-0.076	-0.044	66.410	0.063	0.063	0.000	0.000	0.000	0.000
373	A	561	LEU	0	-0.053	-0.009	65.387	0.089	0.089	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:189:ARG)