FMO DATABASE

FMODB ID: YQK82

Calculation Name: 2FPN-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FPN

Chain ID: A

ChEMBL ID:

UniProt ID: O32277

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	215
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2210029.464847
FMO2-HF: Nuclear repulsion	2121816.485879
FMO2-HF: Total energy	-88212.978968
FMO2-MP2: Total energy	-88468.621422

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:1:LEU )

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

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.
-107.983	-101.592	0.733	-3.679	-3.444	-0.03

Interaction energy analysis for fragmet #1(A:1:LEU )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.908

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	3	PRO	0	0.030	0.004	3.819	-2.877	-1.641	-0.006	-0.594	-0.636	0.001
4	A	4	LEU	0	0.040	0.028	6.600	3.213	3.213	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.001	0.009	3.396	2.209	2.477	0.008	-0.078	-0.197	0.000
6	A	6	GLN	0	0.007	-0.003	2.764	-12.302	-10.040	0.620	-1.459	-1.424	-0.016
7	A	7	MET	0	-0.067	-0.032	5.701	5.371	5.371	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.023	0.024	8.686	2.930	2.930	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.878	-0.947	5.635	-45.625	-45.625	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.101	-0.048	9.126	2.286	2.286	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.038	-0.024	10.814	2.049	2.049	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.848	-0.923	12.092	-22.635	-22.635	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.920	0.963	8.454	29.683	29.683	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.095	-0.029	14.751	0.691	0.691	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.919	-0.968	16.958	-14.023	-14.023	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.115	-0.052	16.804	0.877	0.877	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.018	0.013	17.102	-1.244	-1.244	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.054	-0.010	13.270	0.231	0.231	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.843	-0.913	17.687	-13.688	-13.688	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.897	0.939	18.812	14.453	14.453	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.022	-0.012	14.165	-1.251	-1.251	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.054	-0.044	16.178	0.953	0.953	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.026	0.024	11.455	-1.251	-1.251	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.007	0.001	15.417	1.091	1.091	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.061	0.043	16.230	-0.838	-0.838	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.929	0.953	18.010	13.333	13.333	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.026	-0.023	21.080	0.054	0.054	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.037	-0.029	23.216	0.529	0.529	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.025	0.003	26.521	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.049	-0.024	29.217	0.244	0.244	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.001	0.003	31.178	0.092	0.092	0.000	0.000	0.000	0.000
32	A	32	THR	0	0.001	-0.002	34.976	0.205	0.205	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.832	-0.927	37.661	-7.538	-7.538	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.986	0.976	38.949	7.128	7.128	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.825	-0.909	35.237	-8.540	-8.540	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.012	0.000	33.406	-0.237	-0.237	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.041	0.002	34.655	-0.242	-0.242	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.037	0.002	35.240	-0.095	-0.095	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.965	0.980	26.893	10.744	10.744	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.018	0.010	31.416	-0.240	-0.240	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.023	-0.005	32.805	0.014	0.014	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.948	0.965	30.445	9.417	9.417	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.002	0.013	26.689	-0.189	-0.189	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.927	0.970	29.252	8.543	8.543	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.043	-0.020	31.952	0.244	0.244	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.946	-0.974	25.453	-11.198	-11.198	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.044	-0.023	22.600	-0.195	-0.195	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.944	0.956	27.352	10.039	10.039	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.031	0.028	23.692	0.749	0.749	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.060	-0.021	22.868	-0.099	-0.099	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.883	-0.921	29.259	-9.322	-9.322	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.036	-0.039	28.311	-0.130	-0.130	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.021	0.020	33.696	0.327	0.327	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.053	-0.031	34.896	-0.226	-0.226	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.002	0.001	36.407	0.204	0.204	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.892	0.938	37.555	7.253	7.253	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.886	-0.940	37.314	-8.427	-8.427	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.872	-0.929	39.934	-7.450	-7.450	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.853	0.927	41.608	7.138	7.138	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.017	-0.010	34.693	-0.229	-0.229	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.010	-0.004	36.634	0.173	0.173	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.993	0.993	31.592	9.533	9.533	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.013	0.008	32.232	0.256	0.256	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.016	-0.026	29.383	-0.381	-0.381	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.028	0.017	28.940	0.339	0.339	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.003	-0.015	27.543	-0.701	-0.701	0.000	0.000	0.000	0.000
67	A	67	TYR	0	0.076	0.036	23.607	0.228	0.228	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.047	-0.008	24.750	-0.514	-0.514	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.776	-0.876	21.501	-13.880	-13.880	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.976	0.955	23.078	10.203	10.203	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.922	0.982	21.620	13.661	13.661	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.054	-0.042	18.462	-0.639	-0.639	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.867	0.967	17.188	15.611	15.611	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.003	0.047	18.136	-0.840	-0.840	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.010	-0.011	20.238	1.080	1.080	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.027	0.009	17.934	-0.467	-0.467	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.898	0.957	22.774	13.505	13.505	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.010	0.011	23.372	-0.475	-0.475	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.038	-0.017	25.307	0.478	0.478	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.005	0.007	27.130	-0.258	-0.258	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.035	-0.012	29.677	0.378	0.378	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.012	0.011	31.622	-0.159	-0.159	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.006	-0.004	34.338	0.125	0.125	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.019	0.011	36.923	0.060	0.060	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.947	0.970	40.189	7.049	7.049	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.891	0.934	36.517	8.448	8.448	0.000	0.000	0.000	0.000
87	A	87	HIS	0	0.038	0.032	41.438	-0.149	-0.149	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.001	-0.012	36.850	-0.150	-0.150	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.031	0.047	36.559	-0.093	-0.093	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.009	-0.001	32.337	-0.124	-0.124	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.007	-0.025	31.480	0.155	0.155	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.013	-0.013	26.133	-0.125	-0.125	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.011	0.017	24.073	0.458	0.458	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.056	-0.027	21.428	-0.339	-0.339	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.044	-0.031	16.763	1.063	1.063	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.918	-0.977	19.356	-14.834	-14.834	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.036	0.005	15.624	-0.292	-0.292	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.028	-0.007	17.815	-0.621	-0.621	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.000	-0.036	17.421	0.461	0.461	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.015	-0.005	18.919	-0.321	-0.321	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.836	-0.917	18.911	-14.089	-14.089	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.013	0.032	14.261	-0.601	-0.601	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.025	-0.010	11.485	1.130	1.130	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.897	-0.948	13.125	-19.555	-19.555	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.021	-0.028	8.395	-2.829	-2.829	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.074	0.019	6.926	-0.290	-0.290	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.006	0.009	2.916	-16.189	-13.853	0.110	-1.479	-0.966	-0.015
108	A	108	ASP	-1	-0.802	-0.881	5.886	-29.826	-29.826	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.062	-0.028	8.940	1.883	1.883	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.038	0.007	7.014	0.906	0.906	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.917	-0.972	4.069	-42.940	-42.651	0.001	-0.069	-0.221	0.000
112	A	112	GLN	0	-0.063	-0.045	7.977	3.014	3.014	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.031	0.043	11.666	1.644	1.644	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.962	-0.996	7.603	-28.406	-28.406	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.919	0.966	8.828	26.002	26.002	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.838	-0.920	12.717	-16.684	-16.684	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.025	-0.005	14.263	1.478	1.478	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.032	-0.011	12.613	1.084	1.084	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.015	0.003	16.738	0.891	0.891	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.065	-0.018	19.147	0.897	0.897	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.082	-0.066	18.334	0.786	0.786	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.040	-0.012	20.345	0.682	0.682	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.864	-0.916	19.340	-13.028	-13.028	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.947	0.986	11.710	21.033	21.033	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.012	0.011	15.597	0.509	0.509	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.023	-0.019	14.317	-1.247	-1.247	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.002	0.010	10.675	1.036	1.036	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.068	-0.036	12.796	-0.888	-0.888	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.027	0.003	10.659	-0.939	-0.939	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.052	-0.021	13.557	0.548	0.548	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.048	0.019	11.393	0.059	0.059	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.061	-0.037	15.807	0.855	0.855	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.065	0.020	18.624	-0.606	-0.606	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.086	-0.043	19.856	0.707	0.707	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.007	-0.011	21.658	-0.491	-0.491	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.818	-0.923	23.725	-11.539	-11.539	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.936	-0.959	25.415	-10.381	-10.381	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.031	0.015	28.501	0.859	0.859	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.025	-0.008	30.249	0.067	0.067	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.023	-0.003	32.459	0.216	0.216	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.007	0.016	26.426	0.202	0.202	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.010	0.003	29.130	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.057	-0.030	31.076	0.215	0.215	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.075	0.024	31.250	0.375	0.375	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.946	1.000	27.872	10.901	10.901	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.995	0.981	31.381	9.357	9.357	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.022	0.021	34.202	0.200	0.200	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.006	0.005	32.764	0.316	0.316	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.077	-0.040	31.245	0.087	0.087	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.049	0.022	34.487	0.125	0.125	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.004	0.012	37.111	0.207	0.207	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.037	-0.028	33.652	0.302	0.302	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-1.015	-0.996	37.393	-8.238	-8.238	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.005	0.005	38.988	0.197	0.197	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.021	-0.019	40.414	0.224	0.224	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.104	-0.056	41.350	-0.063	-0.063	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.879	0.905	41.198	7.215	7.215	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.087	-0.053	41.960	-0.068	-0.068	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.020	-0.039	39.214	0.162	0.162	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.926	-0.972	41.714	-6.772	-6.772	0.000	0.000	0.000	0.000
161	A	161	HIS	0	0.044	0.037	39.001	0.043	0.043	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.055	0.009	39.630	0.123	0.123	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.011	-0.026	35.422	-0.252	-0.252	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.930	-0.964	38.779	-7.160	-7.160	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.055	-0.031	38.243	-0.155	-0.155	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.069	0.041	36.557	-0.396	-0.396	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.023	-0.030	38.582	0.189	0.189	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.050	0.025	36.713	-0.168	-0.168	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.007	-0.001	39.465	0.173	0.173	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.028	-0.014	38.219	-0.135	-0.135	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.012	-0.010	42.317	0.193	0.193	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.009	0.063	43.047	-0.163	-0.163	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.000	0.011	44.813	0.227	0.227	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.004	0.041	44.396	-0.212	-0.212	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.895	-0.934	46.884	-6.618	-6.618	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.890	-0.955	45.615	-6.860	-6.860	0.000	0.000	0.000	0.000
177	A	177	TRP	0	-0.060	-0.015	47.192	0.033	0.033	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.909	-0.944	52.544	-5.711	-5.711	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.936	-0.965	54.268	-5.783	-5.783	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.052	-0.043	53.426	-0.154	-0.154	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.001	0.005	53.146	0.133	0.133	0.000	0.000	0.000	0.000
182	A	182	MET	0	0.005	0.005	53.827	-0.137	-0.137	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.003	0.004	54.782	0.103	0.103	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.052	0.032	54.219	-0.060	-0.060	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.918	0.954	48.259	6.447	6.447	0.000	0.000	0.000	0.000
186	A	186	HIS	1	0.882	0.936	47.871	6.456	6.456	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.895	0.960	50.190	6.273	6.273	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.043	0.018	48.068	-0.115	-0.115	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.037	-0.053	48.822	0.031	0.031	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.118	0.061	43.674	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.062	0.040	45.752	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.020	0.010	40.178	0.036	0.036	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.002	-0.017	42.401	-0.052	-0.052	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.039	-0.010	37.552	0.060	0.060	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.937	0.970	40.626	7.158	7.158	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.042	0.002	36.933	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.032	-0.039	38.589	0.257	0.257	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.029	0.016	39.024	-0.089	-0.089	0.000	0.000	0.000	0.000
199	A	199	MET	0	0.003	-0.019	32.653	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.066	0.023	33.364	-0.343	-0.343	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.049	-0.006	34.894	0.119	0.119	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.905	0.935	37.809	7.639	7.639	0.000	0.000	0.000	0.000
203	A	203	HIS	0	0.039	0.035	35.223	0.043	0.043	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.027	0.000	40.107	0.081	0.081	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.035	0.012	40.243	-0.173	-0.173	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.057	-0.022	42.882	0.223	0.223	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.030	0.010	43.664	-0.130	-0.130	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.011	0.009	46.338	0.133	0.133	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.039	0.046	49.099	-0.124	-0.124	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.024	-0.022	51.658	0.099	0.099	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.001	-0.023	50.648	-0.119	-0.119	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.000	0.000	48.217	0.076	0.076	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.005	-0.003	51.369	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.001	-0.013	53.945	-0.043	-0.043	0.000	0.000	0.000	0.000
215	A	215	NME	0	-0.027	0.003	56.478	0.088	0.088	0.000	0.000	0.000	0.000

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