FMO DATABASE

FMODB ID: LZVL9

Calculation Name: 4D7K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4D7K

Chain ID: A

ChEMBL ID:

UniProt ID: K4RFM2

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	335
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4698495.467972
FMO2-HF: Nuclear repulsion	4570889.220952
FMO2-HF: Total energy	-127606.24702
FMO2-MP2: Total energy	-127981.436084

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:11:ARG)

Summations of interaction energy for fragment #1(A:11: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.
-110.542	-108.377	6.332	-3.749	-4.748	-0.025

Interaction energy analysis for fragmet #1(A:11:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.964 / q_NPA : 0.981

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	13	ALA	0	0.076	0.025	3.803	1.192	3.073	-0.003	-0.995	-0.883	0.005
4	A	14	ALA	0	0.024	0.011	6.638	2.201	2.201	0.000	0.000	0.000	0.000
5	A	15	GLN	0	0.039	0.009	2.046	-10.372	-10.658	6.325	-2.619	-3.420	-0.031
6	A	16	ARG	1	0.982	0.992	3.851	35.911	36.481	0.010	-0.135	-0.445	0.001
7	A	17	LEU	0	0.016	0.014	5.713	1.633	1.633	0.000	0.000	0.000	0.000
8	A	18	TYR	0	-0.019	-0.012	7.918	1.899	1.899	0.000	0.000	0.000	0.000
9	A	19	GLN	0	-0.028	-0.035	6.715	0.134	0.134	0.000	0.000	0.000	0.000
10	A	20	TYR	0	0.074	0.042	8.728	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	21	ASN	0	-0.048	-0.018	11.454	1.557	1.557	0.000	0.000	0.000	0.000
12	A	22	VAL	0	-0.018	-0.019	11.380	1.213	1.213	0.000	0.000	0.000	0.000
13	A	23	ASP	-1	-0.790	-0.892	11.253	-19.878	-19.878	0.000	0.000	0.000	0.000
14	A	24	LEU	0	-0.011	0.013	13.971	0.823	0.823	0.000	0.000	0.000	0.000
15	A	25	LYS	1	0.880	0.931	16.086	15.154	15.154	0.000	0.000	0.000	0.000
16	A	26	VAL	0	0.029	0.019	15.249	0.717	0.717	0.000	0.000	0.000	0.000
17	A	27	ALA	0	0.044	0.025	18.045	0.578	0.578	0.000	0.000	0.000	0.000
18	A	28	PHE	0	-0.010	-0.008	19.817	0.556	0.556	0.000	0.000	0.000	0.000
19	A	29	VAL	0	-0.050	-0.017	21.005	0.577	0.577	0.000	0.000	0.000	0.000
20	A	30	LEU	0	0.015	0.000	19.311	0.506	0.506	0.000	0.000	0.000	0.000
21	A	31	TYR	0	0.004	0.013	23.373	0.439	0.439	0.000	0.000	0.000	0.000
22	A	32	ALA	0	-0.010	-0.011	25.871	0.430	0.430	0.000	0.000	0.000	0.000
23	A	33	VAL	0	-0.004	-0.008	25.445	0.388	0.388	0.000	0.000	0.000	0.000
24	A	34	ALA	0	0.033	0.015	27.510	0.339	0.339	0.000	0.000	0.000	0.000
25	A	35	LYS	1	0.744	0.866	29.217	9.293	9.293	0.000	0.000	0.000	0.000
26	A	36	LEU	0	-0.037	-0.012	30.876	0.303	0.303	0.000	0.000	0.000	0.000
27	A	37	HIS	0	-0.036	-0.014	32.568	0.267	0.267	0.000	0.000	0.000	0.000
28	A	38	LEU	0	0.006	0.001	29.829	0.138	0.138	0.000	0.000	0.000	0.000
29	A	39	PRO	0	0.007	0.000	28.513	0.095	0.095	0.000	0.000	0.000	0.000
30	A	40	ASP	-1	-0.863	-0.954	30.990	-8.730	-8.730	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.044	-0.019	34.557	0.219	0.219	0.000	0.000	0.000	0.000
32	A	42	LEU	0	-0.053	-0.021	30.558	0.138	0.138	0.000	0.000	0.000	0.000
33	A	43	ALA	0	-0.043	-0.015	33.903	-0.120	-0.120	0.000	0.000	0.000	0.000
34	A	44	ASP	-1	-0.923	-0.944	34.938	-7.694	-7.694	0.000	0.000	0.000	0.000
35	A	45	GLY	0	-0.052	-0.027	35.427	0.152	0.152	0.000	0.000	0.000	0.000
36	A	46	PRO	0	-0.024	-0.008	33.882	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	47	ARG	1	0.916	0.966	34.539	7.750	7.750	0.000	0.000	0.000	0.000
38	A	48	THR	0	0.062	0.033	34.764	-0.214	-0.214	0.000	0.000	0.000	0.000
39	A	49	THR	0	-0.003	-0.025	33.696	-0.057	-0.057	0.000	0.000	0.000	0.000
40	A	50	ALA	0	-0.027	-0.014	35.394	0.041	0.041	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.876	-0.940	38.687	-7.126	-7.126	0.000	0.000	0.000	0.000
42	A	52	LEU	0	0.016	0.007	32.906	0.068	0.068	0.000	0.000	0.000	0.000
43	A	53	ALA	0	-0.033	-0.007	36.837	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	54	ALA	0	-0.021	-0.006	37.952	0.070	0.070	0.000	0.000	0.000	0.000
45	A	55	ALA	0	-0.036	-0.014	38.472	0.101	0.101	0.000	0.000	0.000	0.000
46	A	56	THR	0	-0.030	-0.009	34.908	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	57	GLY	0	-0.010	0.015	38.181	0.022	0.022	0.000	0.000	0.000	0.000
48	A	58	SER	0	-0.041	-0.039	35.411	-0.083	-0.083	0.000	0.000	0.000	0.000
49	A	59	ASP	-1	-0.865	-0.952	35.942	-7.746	-7.746	0.000	0.000	0.000	0.000
50	A	60	PRO	0	0.050	0.010	35.415	-0.249	-0.249	0.000	0.000	0.000	0.000
51	A	61	SER	0	-0.070	-0.024	34.211	-0.331	-0.331	0.000	0.000	0.000	0.000
52	A	62	ARG	1	0.940	0.939	30.786	8.520	8.520	0.000	0.000	0.000	0.000
53	A	63	LEU	0	0.066	0.061	30.403	-0.325	-0.325	0.000	0.000	0.000	0.000
54	A	64	ARG	1	0.884	0.922	30.054	8.178	8.178	0.000	0.000	0.000	0.000
55	A	65	ARG	1	0.859	0.930	26.822	9.370	9.370	0.000	0.000	0.000	0.000
56	A	66	LEU	0	0.021	0.021	25.624	-0.387	-0.387	0.000	0.000	0.000	0.000
57	A	67	LEU	0	0.017	0.005	25.548	-0.368	-0.368	0.000	0.000	0.000	0.000
58	A	68	ARG	1	0.967	0.980	24.065	9.904	9.904	0.000	0.000	0.000	0.000
59	A	69	ALA	0	-0.053	-0.017	21.770	-0.428	-0.428	0.000	0.000	0.000	0.000
60	A	70	ALA	0	0.041	0.009	20.850	-0.553	-0.553	0.000	0.000	0.000	0.000
61	A	71	ALA	0	-0.033	-0.005	21.803	-0.286	-0.286	0.000	0.000	0.000	0.000
62	A	72	GLY	0	-0.029	-0.008	19.343	-0.348	-0.348	0.000	0.000	0.000	0.000
63	A	73	ALA	0	-0.050	-0.020	16.910	-0.686	-0.686	0.000	0.000	0.000	0.000
64	A	74	ASP	-1	-0.909	-0.949	16.987	-15.414	-15.414	0.000	0.000	0.000	0.000
65	A	75	ALA	0	-0.037	-0.014	19.630	0.144	0.144	0.000	0.000	0.000	0.000
66	A	76	LEU	0	-0.056	-0.041	22.395	0.518	0.518	0.000	0.000	0.000	0.000
67	A	77	ARG	1	0.859	0.907	23.734	10.109	10.109	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.919	-0.967	25.190	-10.357	-10.357	0.000	0.000	0.000	0.000
69	A	79	VAL	0	-0.015	-0.009	27.754	-0.078	-0.078	0.000	0.000	0.000	0.000
70	A	80	PRO	0	-0.026	-0.024	31.099	0.120	0.120	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.911	-0.952	33.851	-7.612	-7.612	0.000	0.000	0.000	0.000
72	A	82	ASP	-1	-0.826	-0.881	33.265	-8.382	-8.382	0.000	0.000	0.000	0.000
73	A	83	SER	0	0.011	0.004	33.056	0.214	0.214	0.000	0.000	0.000	0.000
74	A	84	PHE	0	-0.016	-0.009	27.209	-0.316	-0.316	0.000	0.000	0.000	0.000
75	A	85	GLU	-1	-0.783	-0.879	29.317	-9.134	-9.134	0.000	0.000	0.000	0.000
76	A	86	LEU	0	0.012	0.010	28.000	-0.384	-0.384	0.000	0.000	0.000	0.000
77	A	87	ALA	0	-0.021	0.005	23.245	0.040	0.040	0.000	0.000	0.000	0.000
78	A	88	PRO	0	0.007	-0.025	22.765	0.153	0.153	0.000	0.000	0.000	0.000
79	A	89	MET	0	0.035	0.021	18.440	0.017	0.017	0.000	0.000	0.000	0.000
80	A	90	GLY	0	0.057	0.024	22.642	0.129	0.129	0.000	0.000	0.000	0.000
81	A	91	ASP	-1	-0.840	-0.922	25.388	-9.546	-9.546	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.039	-0.015	23.271	0.320	0.320	0.000	0.000	0.000	0.000
83	A	93	LEU	0	-0.029	-0.005	23.682	0.093	0.093	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.890	0.947	27.671	9.458	9.458	0.000	0.000	0.000	0.000
85	A	95	SER	0	-0.008	-0.023	31.323	-0.153	-0.153	0.000	0.000	0.000	0.000
86	A	96	GLY	0	-0.029	-0.009	33.679	0.039	0.039	0.000	0.000	0.000	0.000
87	A	97	HIS	0	-0.034	0.010	29.446	0.194	0.194	0.000	0.000	0.000	0.000
88	A	98	PRO	0	-0.004	-0.010	32.514	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	99	ARG	1	0.922	0.951	25.884	11.114	11.114	0.000	0.000	0.000	0.000
90	A	100	SER	0	-0.017	0.004	28.005	-0.467	-0.467	0.000	0.000	0.000	0.000
91	A	101	MET	0	0.072	0.030	21.780	-0.183	-0.183	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.913	0.965	25.861	8.974	8.974	0.000	0.000	0.000	0.000
93	A	103	GLY	0	-0.002	-0.001	28.176	0.039	0.039	0.000	0.000	0.000	0.000
94	A	104	MET	0	-0.007	-0.017	23.088	-0.190	-0.190	0.000	0.000	0.000	0.000
95	A	105	THR	0	-0.054	-0.022	22.765	-0.449	-0.449	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.081	-0.053	24.628	0.092	0.092	0.000	0.000	0.000	0.000
97	A	107	PHE	0	0.046	0.024	27.700	0.180	0.180	0.000	0.000	0.000	0.000
98	A	108	PHE	0	0.012	-0.005	24.219	0.212	0.212	0.000	0.000	0.000	0.000
99	A	109	ALA	0	-0.014	-0.010	24.328	-0.290	-0.290	0.000	0.000	0.000	0.000
100	A	110	GLU	-1	-0.777	-0.849	26.120	-8.975	-8.975	0.000	0.000	0.000	0.000
101	A	111	PRO	0	-0.010	0.004	29.478	-0.176	-0.176	0.000	0.000	0.000	0.000
102	A	112	ASP	-1	-0.887	-0.954	31.079	-8.516	-8.516	0.000	0.000	0.000	0.000
103	A	113	VAL	0	0.001	0.008	27.726	0.018	0.018	0.000	0.000	0.000	0.000
104	A	114	LEU	0	-0.025	-0.017	23.793	-0.276	-0.276	0.000	0.000	0.000	0.000
105	A	115	ALA	0	-0.045	-0.035	27.100	-0.208	-0.208	0.000	0.000	0.000	0.000
106	A	116	ALA	0	-0.020	0.002	29.535	0.061	0.061	0.000	0.000	0.000	0.000
107	A	117	TYR	0	-0.034	-0.084	23.451	0.109	0.109	0.000	0.000	0.000	0.000
108	A	118	GLY	0	-0.041	-0.008	25.130	-0.351	-0.351	0.000	0.000	0.000	0.000
109	A	119	ASP	-1	-0.857	-0.923	26.628	-9.378	-9.378	0.000	0.000	0.000	0.000
110	A	120	LEU	0	0.013	0.016	23.237	0.166	0.166	0.000	0.000	0.000	0.000
111	A	121	VAL	0	-0.031	-0.022	26.024	0.009	0.009	0.000	0.000	0.000	0.000
112	A	122	GLU	-1	-0.885	-0.955	28.155	-8.899	-8.899	0.000	0.000	0.000	0.000
113	A	123	SER	0	-0.035	-0.021	29.856	0.136	0.136	0.000	0.000	0.000	0.000
114	A	124	VAL	0	0.002	0.007	26.766	0.133	0.133	0.000	0.000	0.000	0.000
115	A	125	ARG	1	0.853	0.925	30.165	9.930	9.930	0.000	0.000	0.000	0.000
116	A	126	THR	0	-0.067	-0.030	32.858	0.328	0.328	0.000	0.000	0.000	0.000
117	A	127	GLY	0	-0.004	-0.003	33.914	0.225	0.225	0.000	0.000	0.000	0.000
118	A	128	VAL	0	-0.054	-0.019	34.860	0.101	0.101	0.000	0.000	0.000	0.000
119	A	129	PRO	0	0.114	0.072	32.439	-0.226	-0.226	0.000	0.000	0.000	0.000
120	A	130	ALA	0	0.027	0.017	29.945	0.241	0.241	0.000	0.000	0.000	0.000
121	A	131	PHE	0	0.013	-0.008	31.950	0.222	0.222	0.000	0.000	0.000	0.000
122	A	132	GLN	0	-0.033	-0.032	33.485	0.142	0.142	0.000	0.000	0.000	0.000
123	A	133	LEU	0	-0.011	0.017	33.260	0.249	0.249	0.000	0.000	0.000	0.000
124	A	134	ARG	1	0.813	0.911	32.312	9.145	9.145	0.000	0.000	0.000	0.000
125	A	135	HIS	0	-0.078	-0.035	34.112	0.326	0.326	0.000	0.000	0.000	0.000
126	A	136	ARG	1	0.919	0.942	38.654	6.770	6.770	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.795	-0.847	40.769	-6.935	-6.935	0.000	0.000	0.000	0.000
128	A	138	PRO	0	0.083	0.044	38.324	-0.202	-0.202	0.000	0.000	0.000	0.000
129	A	139	LEU	0	0.049	0.030	32.799	0.160	0.160	0.000	0.000	0.000	0.000
130	A	140	TYR	0	0.071	0.017	34.621	0.072	0.072	0.000	0.000	0.000	0.000
131	A	141	ASP	-1	-0.887	-0.940	39.039	-7.103	-7.103	0.000	0.000	0.000	0.000
132	A	142	PHE	0	-0.047	-0.018	36.555	0.174	0.174	0.000	0.000	0.000	0.000
133	A	143	LEU	0	0.009	-0.011	35.013	0.142	0.142	0.000	0.000	0.000	0.000
134	A	144	ALA	0	0.027	0.029	39.308	0.096	0.096	0.000	0.000	0.000	0.000
135	A	145	ARG	1	0.733	0.831	42.870	7.083	7.083	0.000	0.000	0.000	0.000
136	A	146	PRO	0	0.012	0.000	43.002	-0.126	-0.126	0.000	0.000	0.000	0.000
137	A	147	GLN	0	-0.043	-0.035	42.622	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	148	HIS	1	0.887	0.952	38.628	7.550	7.550	0.000	0.000	0.000	0.000
139	A	149	LYS	1	0.921	0.962	38.868	7.238	7.238	0.000	0.000	0.000	0.000
140	A	150	GLU	-1	-0.874	-0.918	35.655	-8.265	-8.265	0.000	0.000	0.000	0.000
141	A	151	VAL	0	0.025	0.007	33.014	-0.162	-0.162	0.000	0.000	0.000	0.000
142	A	152	ARG	1	0.881	0.943	34.469	7.253	7.253	0.000	0.000	0.000	0.000
143	A	153	ASP	-1	-0.823	-0.914	36.227	-7.862	-7.862	0.000	0.000	0.000	0.000
144	A	154	GLH	0	-0.103	-0.078	31.177	-0.059	-0.059	0.000	0.000	0.000	0.000
145	A	155	PHE	0	0.031	0.020	31.142	-0.306	-0.306	0.000	0.000	0.000	0.000
146	A	156	ASP	-1	-0.874	-0.946	32.153	-8.561	-8.561	0.000	0.000	0.000	0.000
147	A	157	ALA	0	-0.065	-0.030	31.911	-0.092	-0.092	0.000	0.000	0.000	0.000
148	A	158	ALA	0	0.019	0.017	28.077	-0.214	-0.214	0.000	0.000	0.000	0.000
149	A	159	MET	0	0.010	0.011	28.335	-0.350	-0.350	0.000	0.000	0.000	0.000
150	A	160	VAL	0	-0.103	-0.045	30.140	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.758	-0.874	26.798	-10.842	-10.842	0.000	0.000	0.000	0.000
152	A	162	PHE	0	0.023	-0.001	22.660	-0.356	-0.356	0.000	0.000	0.000	0.000
153	A	163	GLY	0	-0.022	-0.005	25.838	-0.215	-0.215	0.000	0.000	0.000	0.000
154	A	164	GLN	0	-0.062	-0.047	28.065	-0.160	-0.160	0.000	0.000	0.000	0.000
155	A	165	TYR	0	-0.062	-0.026	17.458	-0.220	-0.220	0.000	0.000	0.000	0.000
156	A	166	PHE	0	0.008	0.010	19.789	-0.476	-0.476	0.000	0.000	0.000	0.000
157	A	167	ALA	0	-0.017	0.003	24.260	0.150	0.150	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.883	-0.958	24.366	-11.388	-11.388	0.000	0.000	0.000	0.000
159	A	169	ASP	-1	-0.863	-0.927	21.091	-14.221	-14.221	0.000	0.000	0.000	0.000
160	A	170	PHE	0	-0.042	-0.009	23.972	0.100	0.100	0.000	0.000	0.000	0.000
161	A	171	LEU	0	-0.060	-0.034	27.349	0.242	0.242	0.000	0.000	0.000	0.000
162	A	172	THR	0	-0.068	-0.026	24.906	0.118	0.118	0.000	0.000	0.000	0.000
163	A	173	SER	0	-0.016	-0.020	24.443	-0.300	-0.300	0.000	0.000	0.000	0.000
164	A	174	PHE	0	-0.051	-0.027	26.579	0.175	0.175	0.000	0.000	0.000	0.000
165	A	175	ASP	-1	-0.881	-0.939	30.235	-8.768	-8.768	0.000	0.000	0.000	0.000
166	A	176	PHE	0	0.000	-0.022	30.857	0.319	0.319	0.000	0.000	0.000	0.000
167	A	177	GLY	0	0.014	0.003	35.531	0.255	0.255	0.000	0.000	0.000	0.000
168	A	178	ARG	1	0.854	0.958	36.178	8.583	8.583	0.000	0.000	0.000	0.000
169	A	179	PHE	0	-0.030	-0.006	36.900	0.094	0.094	0.000	0.000	0.000	0.000
170	A	180	THR	0	-0.030	-0.044	41.291	0.021	0.021	0.000	0.000	0.000	0.000
171	A	181	ARG	1	0.839	0.935	43.919	6.558	6.558	0.000	0.000	0.000	0.000
172	A	182	PHE	0	0.033	0.021	37.806	-0.050	-0.050	0.000	0.000	0.000	0.000
173	A	183	ALA	0	0.012	-0.006	41.656	0.165	0.165	0.000	0.000	0.000	0.000
174	A	184	ASP	-1	-0.857	-0.944	37.482	-8.482	-8.482	0.000	0.000	0.000	0.000
175	A	185	ILE	0	-0.023	-0.018	39.917	0.202	0.202	0.000	0.000	0.000	0.000
176	A	186	GLY	0	0.062	0.027	39.169	-0.167	-0.167	0.000	0.000	0.000	0.000
177	A	187	GLY	0	0.010	0.010	37.581	-0.237	-0.237	0.000	0.000	0.000	0.000
178	A	188	GLY	0	0.014	0.007	38.298	-0.137	-0.137	0.000	0.000	0.000	0.000
179	A	189	ARG	1	0.903	0.943	35.179	8.663	8.663	0.000	0.000	0.000	0.000
180	A	190	GLY	0	0.077	0.025	38.968	0.132	0.132	0.000	0.000	0.000	0.000
181	A	191	GLN	0	-0.054	-0.027	32.052	-0.100	-0.100	0.000	0.000	0.000	0.000
182	A	192	PHE	0	0.051	0.023	31.404	-0.072	-0.072	0.000	0.000	0.000	0.000
183	A	193	LEU	0	0.051	0.026	34.417	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	194	ALA	0	0.001	-0.006	37.069	0.083	0.083	0.000	0.000	0.000	0.000
185	A	195	GLY	0	0.016	0.024	33.696	0.032	0.032	0.000	0.000	0.000	0.000
186	A	196	VAL	0	0.048	0.023	34.182	-0.045	-0.045	0.000	0.000	0.000	0.000
187	A	197	LEU	0	-0.043	-0.020	35.822	0.096	0.096	0.000	0.000	0.000	0.000
188	A	198	THR	0	-0.074	-0.039	35.964	0.234	0.234	0.000	0.000	0.000	0.000
189	A	199	ALA	0	-0.007	0.007	33.894	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	200	VAL	0	-0.030	0.004	35.848	0.038	0.038	0.000	0.000	0.000	0.000
191	A	201	PRO	0	0.003	0.005	39.021	0.186	0.186	0.000	0.000	0.000	0.000
192	A	202	SER	0	-0.058	-0.035	41.782	0.237	0.237	0.000	0.000	0.000	0.000
193	A	203	SER	0	0.024	0.013	41.519	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	204	THR	0	-0.014	0.002	44.185	0.050	0.050	0.000	0.000	0.000	0.000
195	A	205	GLY	0	0.052	0.016	43.238	-0.161	-0.161	0.000	0.000	0.000	0.000
196	A	206	VAL	0	-0.051	-0.018	43.904	0.179	0.179	0.000	0.000	0.000	0.000
197	A	207	LEU	0	-0.030	-0.009	41.027	-0.151	-0.151	0.000	0.000	0.000	0.000
198	A	208	VAL	0	0.003	0.004	43.165	0.191	0.191	0.000	0.000	0.000	0.000
199	A	209	ASP	-1	-0.793	-0.889	41.082	-7.708	-7.708	0.000	0.000	0.000	0.000
200	A	210	GLY	0	0.053	0.022	44.279	0.204	0.204	0.000	0.000	0.000	0.000
201	A	211	PRO	0	-0.010	-0.036	46.172	-0.041	-0.041	0.000	0.000	0.000	0.000
202	A	212	ALA	0	-0.023	-0.004	44.111	0.052	0.052	0.000	0.000	0.000	0.000
203	A	213	VAL	0	0.022	0.013	40.897	-0.038	-0.038	0.000	0.000	0.000	0.000
204	A	214	ALA	0	0.050	0.029	44.260	-0.046	-0.046	0.000	0.000	0.000	0.000
205	A	215	ALA	0	-0.005	-0.011	47.210	0.004	0.004	0.000	0.000	0.000	0.000
206	A	216	SER	0	-0.047	-0.031	41.222	-0.040	-0.040	0.000	0.000	0.000	0.000
207	A	217	ALA	0	0.072	0.031	42.753	-0.114	-0.114	0.000	0.000	0.000	0.000
208	A	218	HIS	0	0.017	0.018	43.797	-0.113	-0.113	0.000	0.000	0.000	0.000
209	A	219	LYS	1	0.938	0.974	44.639	6.796	6.796	0.000	0.000	0.000	0.000
210	A	220	PHE	0	0.005	0.005	36.898	-0.032	-0.032	0.000	0.000	0.000	0.000
211	A	221	LEU	0	0.089	0.056	41.659	-0.095	-0.095	0.000	0.000	0.000	0.000
212	A	222	ALA	0	-0.002	0.015	43.551	0.033	0.033	0.000	0.000	0.000	0.000
213	A	223	SER	0	-0.138	-0.085	41.515	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	224	GLN	0	-0.011	-0.008	38.214	-0.232	-0.232	0.000	0.000	0.000	0.000
215	A	225	ASN	0	-0.072	-0.028	42.025	0.141	0.141	0.000	0.000	0.000	0.000
216	A	226	LEU	0	0.033	0.006	40.294	0.036	0.036	0.000	0.000	0.000	0.000
217	A	227	THR	0	-0.023	-0.019	44.917	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	228	GLU	-1	-0.918	-0.953	48.055	-5.922	-5.922	0.000	0.000	0.000	0.000
219	A	229	ARG	1	0.765	0.880	41.751	7.347	7.347	0.000	0.000	0.000	0.000
220	A	230	VAL	0	0.000	0.000	43.034	-0.092	-0.092	0.000	0.000	0.000	0.000
221	A	231	GLU	-1	-0.839	-0.881	46.322	-6.066	-6.066	0.000	0.000	0.000	0.000
222	A	232	VAL	0	-0.014	-0.021	46.072	-0.132	-0.132	0.000	0.000	0.000	0.000
223	A	233	ARG	1	0.803	0.898	47.607	6.304	6.304	0.000	0.000	0.000	0.000
224	A	234	ILE	0	-0.017	-0.010	47.450	-0.112	-0.112	0.000	0.000	0.000	0.000
225	A	235	GLY	0	-0.025	-0.022	48.675	0.170	0.170	0.000	0.000	0.000	0.000
226	A	236	ASP	-1	-0.858	-0.922	48.245	-6.547	-6.547	0.000	0.000	0.000	0.000
227	A	237	PHE	0	0.055	0.013	41.721	0.060	0.060	0.000	0.000	0.000	0.000
228	A	238	PHE	0	-0.074	-0.033	46.612	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	239	ASP	-1	-0.915	-0.953	49.850	-5.781	-5.781	0.000	0.000	0.000	0.000
230	A	240	VAL	0	-0.069	-0.035	48.436	0.080	0.080	0.000	0.000	0.000	0.000
231	A	241	LEU	0	0.012	-0.002	45.525	-0.082	-0.082	0.000	0.000	0.000	0.000
232	A	242	PRO	0	-0.017	0.001	46.811	0.159	0.159	0.000	0.000	0.000	0.000
233	A	243	THR	0	-0.002	-0.012	48.850	-0.053	-0.053	0.000	0.000	0.000	0.000
234	A	244	GLY	0	-0.016	-0.010	49.921	0.084	0.084	0.000	0.000	0.000	0.000
235	A	245	CYS	0	-0.091	-0.023	44.874	0.007	0.007	0.000	0.000	0.000	0.000
236	A	246	ASP	-1	-0.737	-0.871	44.196	-7.142	-7.142	0.000	0.000	0.000	0.000
237	A	247	ALA	0	0.034	0.017	39.379	-0.165	-0.165	0.000	0.000	0.000	0.000
238	A	248	TYR	0	-0.032	-0.022	40.640	0.101	0.101	0.000	0.000	0.000	0.000
239	A	249	VAL	0	0.004	0.005	35.053	-0.180	-0.180	0.000	0.000	0.000	0.000
240	A	250	LEU	0	0.010	0.002	36.274	0.175	0.175	0.000	0.000	0.000	0.000
241	A	251	ARG	1	0.902	0.947	32.673	8.689	8.689	0.000	0.000	0.000	0.000
242	A	252	GLY	0	0.049	0.045	32.374	0.092	0.092	0.000	0.000	0.000	0.000
243	A	253	VAL	0	-0.012	-0.005	32.960	0.193	0.193	0.000	0.000	0.000	0.000
244	A	254	LEU	0	-0.038	-0.037	35.912	0.123	0.123	0.000	0.000	0.000	0.000
245	A	255	GLU	-1	-0.893	-0.933	30.194	-9.975	-9.975	0.000	0.000	0.000	0.000
246	A	256	ASP	-1	-0.849	-0.929	34.078	-8.400	-8.400	0.000	0.000	0.000	0.000
247	A	257	TRP	0	-0.067	-0.018	36.767	0.396	0.396	0.000	0.000	0.000	0.000
248	A	258	ALA	0	0.053	0.023	38.874	-0.138	-0.138	0.000	0.000	0.000	0.000
249	A	259	ASP	-1	-0.847	-0.933	39.160	-7.921	-7.921	0.000	0.000	0.000	0.000
250	A	260	ALA	0	-0.058	-0.040	41.584	0.077	0.077	0.000	0.000	0.000	0.000
251	A	261	ASP	-1	-0.872	-0.943	43.491	-6.739	-6.739	0.000	0.000	0.000	0.000
252	A	262	ALA	0	0.046	0.017	40.117	0.066	0.066	0.000	0.000	0.000	0.000
253	A	263	VAL	0	0.020	0.011	42.098	0.037	0.037	0.000	0.000	0.000	0.000
254	A	264	ARG	1	0.882	0.949	44.044	6.601	6.601	0.000	0.000	0.000	0.000
255	A	265	LEU	0	0.022	0.018	41.637	0.122	0.122	0.000	0.000	0.000	0.000
256	A	266	LEU	0	0.013	0.003	39.431	0.033	0.033	0.000	0.000	0.000	0.000
257	A	267	VAL	0	0.016	0.006	43.610	0.053	0.053	0.000	0.000	0.000	0.000
258	A	268	ARG	1	0.829	0.923	47.100	6.331	6.331	0.000	0.000	0.000	0.000
259	A	269	ILE	0	0.026	0.008	41.916	0.093	0.093	0.000	0.000	0.000	0.000
260	A	270	ARG	1	0.895	0.968	45.234	6.712	6.712	0.000	0.000	0.000	0.000
261	A	271	GLN	0	-0.049	-0.021	46.630	0.080	0.080	0.000	0.000	0.000	0.000
262	A	272	ALA	0	-0.047	-0.014	47.887	0.139	0.139	0.000	0.000	0.000	0.000
263	A	273	MET	0	-0.025	-0.009	42.785	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	274	GLY	0	-0.043	-0.001	47.804	0.028	0.028	0.000	0.000	0.000	0.000
265	A	275	ASP	-1	-0.894	-0.957	49.780	-6.123	-6.123	0.000	0.000	0.000	0.000
266	A	276	ALA	0	-0.031	-0.019	47.882	0.014	0.014	0.000	0.000	0.000	0.000
267	A	277	PRO	0	0.025	0.007	46.343	-0.137	-0.137	0.000	0.000	0.000	0.000
268	A	278	GLU	-1	-0.966	-0.988	43.087	-7.316	-7.316	0.000	0.000	0.000	0.000
269	A	279	ALA	0	-0.009	0.014	42.259	-0.168	-0.168	0.000	0.000	0.000	0.000
270	A	280	ARG	1	0.762	0.870	38.271	7.794	7.794	0.000	0.000	0.000	0.000
271	A	281	LEU	0	0.012	0.015	38.190	0.111	0.111	0.000	0.000	0.000	0.000
272	A	282	LEU	0	-0.037	-0.027	34.267	-0.153	-0.153	0.000	0.000	0.000	0.000
273	A	283	ILE	0	0.005	-0.001	32.750	0.100	0.100	0.000	0.000	0.000	0.000
274	A	284	LEU	0	-0.042	-0.009	30.022	-0.241	-0.241	0.000	0.000	0.000	0.000
275	A	285	ASP	-1	-0.765	-0.885	28.679	-10.272	-10.272	0.000	0.000	0.000	0.000
276	A	286	SER	0	-0.055	-0.026	23.018	-0.399	-0.399	0.000	0.000	0.000	0.000
277	A	287	VAL	0	0.013	0.007	24.865	0.384	0.384	0.000	0.000	0.000	0.000
278	A	288	ILE	0	0.063	0.030	24.135	-0.637	-0.637	0.000	0.000	0.000	0.000
279	A	289	GLY	0	-0.065	-0.043	22.634	0.357	0.357	0.000	0.000	0.000	0.000
280	A	290	GLU	-1	-0.923	-0.971	22.053	-11.623	-11.623	0.000	0.000	0.000	0.000
281	A	291	THR	0	0.012	0.015	19.677	-0.110	-0.110	0.000	0.000	0.000	0.000
282	A	292	GLY	0	0.037	0.016	16.502	-0.453	-0.453	0.000	0.000	0.000	0.000
283	A	293	GLU	-1	-0.944	-1.007	11.459	-20.322	-20.322	0.000	0.000	0.000	0.000
284	A	294	LEU	0	-0.004	0.007	14.572	0.102	0.102	0.000	0.000	0.000	0.000
285	A	295	GLY	0	0.082	0.039	15.647	0.641	0.641	0.000	0.000	0.000	0.000
286	A	296	LYS	1	0.861	0.933	15.963	17.910	17.910	0.000	0.000	0.000	0.000
287	A	297	VAL	0	-0.055	-0.019	14.686	0.303	0.303	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.012	-0.007	18.061	0.457	0.457	0.000	0.000	0.000	0.000
289	A	299	ASP	-1	-0.875	-0.934	20.778	-11.399	-11.399	0.000	0.000	0.000	0.000
290	A	300	LEU	0	-0.024	-0.007	20.836	0.473	0.473	0.000	0.000	0.000	0.000
291	A	301	ASP	-1	-0.834	-0.875	23.387	-12.258	-12.258	0.000	0.000	0.000	0.000
292	A	302	MET	0	-0.059	-0.028	25.535	0.490	0.490	0.000	0.000	0.000	0.000
293	A	303	LEU	0	0.018	0.025	25.542	0.301	0.301	0.000	0.000	0.000	0.000
294	A	304	VAL	0	-0.045	-0.029	25.729	0.378	0.378	0.000	0.000	0.000	0.000
295	A	305	LEU	0	-0.053	-0.031	28.535	0.464	0.464	0.000	0.000	0.000	0.000
296	A	306	VAL	0	-0.059	-0.032	30.873	0.405	0.405	0.000	0.000	0.000	0.000
297	A	307	GLU	-1	-0.955	-0.984	32.435	-8.495	-8.495	0.000	0.000	0.000	0.000
298	A	308	GLY	0	0.029	0.037	33.867	0.024	0.024	0.000	0.000	0.000	0.000
299	A	309	GLU	-1	-0.934	-0.962	29.692	-10.338	-10.338	0.000	0.000	0.000	0.000
300	A	310	HIS	1	0.828	0.932	25.886	11.328	11.328	0.000	0.000	0.000	0.000
301	A	311	ARG	1	0.901	0.944	29.385	8.779	8.779	0.000	0.000	0.000	0.000
302	A	312	THR	0	0.005	-0.023	27.828	-0.221	-0.221	0.000	0.000	0.000	0.000
303	A	313	ARG	1	0.931	0.955	28.140	10.644	10.644	0.000	0.000	0.000	0.000
304	A	314	ALA	0	0.014	0.008	30.665	0.281	0.281	0.000	0.000	0.000	0.000
305	A	315	GLN	0	0.049	0.039	31.854	0.040	0.040	0.000	0.000	0.000	0.000
306	A	316	TRP	0	0.029	0.013	30.722	0.494	0.494	0.000	0.000	0.000	0.000
307	A	317	ASP	-1	-0.902	-0.956	34.723	-8.573	-8.573	0.000	0.000	0.000	0.000
308	A	318	ASP	-1	-0.983	-0.982	36.628	-7.420	-7.420	0.000	0.000	0.000	0.000
309	A	319	LEU	0	-0.016	-0.021	37.367	0.288	0.288	0.000	0.000	0.000	0.000
310	A	320	LEU	0	-0.004	-0.016	36.130	0.242	0.242	0.000	0.000	0.000	0.000
311	A	321	ALA	0	0.032	0.033	40.178	0.209	0.209	0.000	0.000	0.000	0.000
312	A	322	ARG	1	0.867	0.930	41.611	7.499	7.499	0.000	0.000	0.000	0.000
313	A	323	ALA	0	-0.033	-0.015	43.132	0.173	0.173	0.000	0.000	0.000	0.000
314	A	324	GLY	0	-0.025	0.004	44.794	0.093	0.093	0.000	0.000	0.000	0.000
315	A	325	PHE	0	-0.061	-0.057	40.235	0.057	0.057	0.000	0.000	0.000	0.000
316	A	326	ASP	-1	-0.862	-0.939	39.498	-7.619	-7.619	0.000	0.000	0.000	0.000
317	A	327	ILE	0	-0.006	0.005	32.717	-0.056	-0.056	0.000	0.000	0.000	0.000
318	A	328	VAL	0	-0.104	-0.049	34.965	0.041	0.041	0.000	0.000	0.000	0.000
319	A	329	GLY	0	-0.009	-0.019	31.607	-0.110	-0.110	0.000	0.000	0.000	0.000
320	A	330	ILE	0	-0.028	-0.007	26.736	0.210	0.210	0.000	0.000	0.000	0.000
321	A	331	HIS	0	-0.030	-0.013	26.814	-0.624	-0.624	0.000	0.000	0.000	0.000
322	A	332	PRO	0	0.018	0.005	21.595	0.088	0.088	0.000	0.000	0.000	0.000
323	A	333	ALA	0	0.010	0.008	23.491	0.157	0.157	0.000	0.000	0.000	0.000
324	A	334	GLY	0	0.045	0.034	19.540	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	335	ASP	-1	-0.960	-0.984	14.662	-19.180	-19.180	0.000	0.000	0.000	0.000
326	A	336	VAL	0	-0.065	-0.042	17.720	-0.323	-0.323	0.000	0.000	0.000	0.000
327	A	337	TRP	0	0.038	0.022	20.408	0.417	0.417	0.000	0.000	0.000	0.000
328	A	338	ALA	0	0.027	0.022	23.456	-0.351	-0.351	0.000	0.000	0.000	0.000
329	A	339	VAL	0	-0.007	-0.011	26.079	0.380	0.380	0.000	0.000	0.000	0.000
330	A	340	ILE	0	-0.004	-0.001	29.532	-0.016	-0.016	0.000	0.000	0.000	0.000
331	A	341	GLU	-1	-0.795	-0.901	31.685	-8.526	-8.526	0.000	0.000	0.000	0.000
332	A	342	CYS	0	-0.014	-0.003	34.387	0.020	0.020	0.000	0.000	0.000	0.000
333	A	343	ARG	1	0.940	0.956	37.583	7.805	7.805	0.000	0.000	0.000	0.000
334	A	344	GLY	0	0.040	0.030	40.881	0.001	0.001	0.000	0.000	0.000	0.000
335	A	345	THR	0	-0.054	-0.022	43.695	0.129	0.129	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ARG)