FMO DATABASE

FMODB ID: YZL82

Calculation Name: 2FUK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FUK

Chain ID: A

ChEMBL ID:

UniProt ID: B0RM26

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2586608.63345
FMO2-HF: Nuclear repulsion	2504137.179934
FMO2-HF: Total energy	-82471.453517
FMO2-MP2: Total energy	-82715.827855

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-14.933	-11.843	0.306	-1.613	-1.782	-0.009

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.005

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	5	LEU	0	0.007	0.002	3.873	0.403	1.593	-0.013	-0.574	-0.603	0.000
4	A	6	PHE	0	0.024	0.007	6.749	-0.059	-0.059	0.000	0.000	0.000	0.000
5	A	7	PRO	0	-0.040	-0.012	9.547	-0.015	-0.015	0.000	0.000	0.000	0.000
6	A	8	THR	0	0.002	-0.012	12.412	0.066	0.066	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.929	-0.977	15.550	-0.110	-0.110	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.025	-0.014	15.810	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.010	-0.005	13.191	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.016	0.005	13.036	0.051	0.051	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.026	-0.009	6.956	-0.082	-0.082	0.000	0.000	0.000	0.000
12	A	14	THR	0	0.013	0.001	6.638	0.262	0.262	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.031	-0.010	5.086	-0.484	-0.484	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.918	-0.958	3.088	-15.835	-13.935	0.319	-1.039	-1.179	-0.009
15	A	17	GLY	0	0.023	0.002	5.935	1.190	1.190	0.000	0.000	0.000	0.000
16	A	18	PRO	0	-0.030	-0.022	9.578	-0.241	-0.241	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.035	-0.012	12.128	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.006	0.000	9.375	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.032	-0.019	7.449	0.085	0.085	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.044	0.032	8.683	0.450	0.450	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.783	-0.859	9.632	-1.207	-1.207	0.000	0.000	0.000	0.000
22	A	24	VAL	0	0.015	-0.006	9.702	0.212	0.212	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.045	-0.025	11.943	-0.091	-0.091	0.000	0.000	0.000	0.000
24	A	26	VAL	0	0.016	0.018	12.109	0.081	0.081	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.814	-0.900	15.090	-0.255	-0.255	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.020	0.017	16.886	0.037	0.037	0.000	0.000	0.000	0.000
27	A	29	PRO	0	-0.037	-0.014	19.783	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.934	-0.972	22.980	-0.078	-0.078	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.025	-0.010	26.116	0.014	0.014	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.940	-0.972	27.774	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.038	-0.009	28.316	0.003	0.003	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.063	-0.029	28.002	0.005	0.005	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.024	0.009	22.325	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	36	GLN	0	0.020	-0.008	23.903	0.022	0.022	0.000	0.000	0.000	0.000
35	A	37	PRO	0	-0.038	0.010	21.078	0.001	0.001	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.015	-0.003	20.277	0.017	0.017	0.000	0.000	0.000	0.000
37	A	39	THR	0	0.009	0.010	14.644	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.026	-0.020	17.977	0.017	0.017	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.022	0.025	14.389	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.062	-0.030	18.056	0.002	0.002	0.000	0.000	0.000	0.000
41	A	43	CYS	0	-0.008	0.004	19.615	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	44	HIS	0	-0.025	-0.010	19.331	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	45	PRO	0	-0.031	-0.025	22.728	0.005	0.005	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.085	0.032	24.569	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.032	0.012	21.413	0.006	0.006	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.056	-0.072	24.066	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.844	-0.856	26.810	-0.206	-0.206	0.000	0.000	0.000	0.000
48	A	50	GLY	0	-0.040	-0.019	27.238	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.087	-0.036	24.768	0.014	0.014	0.000	0.000	0.000	0.000
50	A	52	SER	0	0.048	0.018	20.680	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	53	MET	0	0.020	0.009	14.912	0.064	0.064	0.000	0.000	0.000	0.000
52	A	54	HIS	0	0.016	0.000	18.938	0.070	0.070	0.000	0.000	0.000	0.000
53	A	55	ASN	0	0.010	0.024	22.587	0.042	0.042	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.982	0.957	25.450	0.191	0.191	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.015	0.028	28.109	0.011	0.011	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.023	0.021	21.701	0.015	0.015	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.000	-0.010	22.683	0.018	0.018	0.000	0.000	0.000	0.000
58	A	60	MET	0	-0.074	-0.014	24.745	0.011	0.011	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.033	0.013	25.622	0.015	0.015	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.023	0.009	22.080	0.016	0.016	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.940	0.961	23.973	0.137	0.137	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.009	0.003	26.408	0.011	0.011	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.035	0.018	23.371	0.011	0.011	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.926	0.975	22.257	0.135	0.135	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.874	-0.940	24.676	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.100	-0.043	27.247	0.007	0.007	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.025	0.017	25.448	0.012	0.012	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.047	-0.020	21.221	0.015	0.015	0.000	0.000	0.000	0.000
69	A	71	THR	0	0.023	0.019	16.223	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.054	-0.028	18.765	0.022	0.022	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.018	0.012	13.058	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.737	0.840	15.928	0.291	0.291	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.033	-0.001	13.379	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	76	ASN	0	-0.022	-0.012	14.618	0.150	0.150	0.000	0.000	0.000	0.000
75	A	77	PHE	0	0.052	0.014	15.066	-0.061	-0.061	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.930	0.963	15.613	0.361	0.361	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.133	-0.052	16.560	0.115	0.115	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.013	0.005	17.958	0.038	0.038	0.000	0.000	0.000	0.000
79	A	81	GLY	0	-0.050	-0.021	17.041	-0.066	-0.066	0.000	0.000	0.000	0.000
80	A	82	THR	0	-0.082	-0.078	13.683	0.043	0.043	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.022	0.002	12.714	-0.268	-0.268	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.010	-0.001	12.308	0.130	0.130	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.032	0.007	14.005	0.073	0.073	0.000	0.000	0.000	0.000
84	A	86	SER	0	-0.017	-0.029	16.725	0.009	0.009	0.000	0.000	0.000	0.000
85	A	87	PHE	0	-0.020	-0.012	20.318	0.008	0.008	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.874	-0.947	21.191	-0.243	-0.243	0.000	0.000	0.000	0.000
87	A	89	HIS	0	-0.037	-0.022	23.094	0.040	0.040	0.000	0.000	0.000	0.000
88	A	90	GLY	0	-0.001	-0.016	23.726	0.024	0.024	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.905	-0.927	23.300	-0.093	-0.093	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.011	-0.006	19.440	0.012	0.012	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.826	-0.929	17.918	-0.309	-0.309	0.000	0.000	0.000	0.000
92	A	94	GLN	0	-0.018	-0.024	18.425	0.041	0.041	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.917	-0.947	15.871	-0.050	-0.050	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.827	-0.921	13.958	-0.468	-0.468	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.012	-0.017	13.553	0.053	0.053	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.894	0.955	13.830	-0.185	-0.185	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.032	0.024	9.710	0.130	0.130	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.005	-0.006	9.613	0.302	0.302	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.005	-0.015	11.064	0.131	0.131	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.910	-0.958	10.296	0.677	0.677	0.000	0.000	0.000	0.000
101	A	103	TRP	0	-0.040	-0.010	4.825	-0.048	-0.048	0.000	0.000	0.000	0.000
102	A	104	VAL	0	0.003	-0.013	8.014	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.845	0.901	10.977	-0.361	-0.361	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.026	0.005	7.709	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.012	-0.003	5.271	-0.345	-0.345	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.770	0.885	9.423	-0.368	-0.368	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.014	0.010	12.190	-0.047	-0.047	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.043	-0.028	14.754	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.819	-0.868	16.565	0.177	0.177	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.054	-0.038	18.274	0.027	0.027	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.012	-0.004	15.944	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	114	TRP	0	-0.029	-0.015	19.187	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	115	LEU	0	0.036	0.012	18.212	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.026	0.012	21.619	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.035	0.027	22.635	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	118	PHE	0	-0.031	-0.015	24.838	0.008	0.008	0.000	0.000	0.000	0.000
117	A	119	SER	0	0.004	-0.009	26.848	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	120	PHE	0	0.013	0.024	22.413	0.015	0.015	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.059	0.022	23.616	0.004	0.004	0.000	0.000	0.000	0.000
120	A	122	ALA	0	-0.060	-0.031	24.206	0.019	0.019	0.000	0.000	0.000	0.000
121	A	123	TYR	0	0.000	0.006	26.750	0.023	0.023	0.000	0.000	0.000	0.000
122	A	124	VAL	0	0.034	0.018	20.792	0.015	0.015	0.000	0.000	0.000	0.000
123	A	125	SER	0	-0.023	-0.031	22.109	0.024	0.024	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.025	-0.004	23.099	0.023	0.023	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.856	0.916	25.129	0.038	0.038	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.014	0.014	20.231	0.013	0.013	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.040	-0.018	21.658	0.034	0.034	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.025	0.014	23.483	0.022	0.022	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.005	0.007	20.151	0.019	0.019	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.033	-0.017	16.478	0.045	0.045	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.910	-0.928	19.562	0.239	0.239	0.000	0.000	0.000	0.000
132	A	134	PRO	0	-0.065	-0.021	21.230	0.017	0.017	0.000	0.000	0.000	0.000
133	A	135	GLN	0	0.040	0.015	22.144	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.001	0.000	24.016	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.017	0.017	24.230	0.005	0.005	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.014	-0.018	25.758	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	139	SER	0	0.019	0.012	26.785	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.017	-0.006	28.090	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.006	-0.002	30.469	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	142	PRO	0	0.022	0.016	31.123	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	143	PRO	0	-0.001	0.007	30.355	0.002	0.002	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.055	0.025	33.427	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.008	0.004	36.039	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.855	0.923	34.183	0.089	0.089	0.000	0.000	0.000	0.000
145	A	147	TRP	0	0.009	0.005	28.520	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.806	-0.861	32.173	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	149	PHE	0	-0.026	-0.017	30.727	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.057	-0.060	32.753	0.011	0.011	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.914	-0.965	32.016	0.031	0.031	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.013	0.014	28.422	0.003	0.003	0.000	0.000	0.000	0.000
151	A	153	GLN	0	-0.021	-0.028	28.128	0.013	0.013	0.000	0.000	0.000	0.000
152	A	154	PRO	0	-0.007	0.005	27.610	0.011	0.011	0.000	0.000	0.000	0.000
153	A	155	PRO	0	0.008	0.017	26.203	0.004	0.004	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.024	-0.007	28.453	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	157	GLN	0	-0.057	-0.017	28.990	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	158	TRP	0	0.051	0.010	28.962	0.004	0.004	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.037	-0.018	30.219	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	160	VAL	0	0.021	0.019	31.012	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.013	-0.012	31.983	0.001	0.001	0.000	0.000	0.000	0.000
160	A	162	GLN	0	0.055	0.007	34.302	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	163	GLY	0	-0.021	0.000	36.972	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.740	-0.880	38.810	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	165	ALA	0	-0.033	0.001	41.496	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.827	-0.908	36.497	-0.099	-0.099	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.906	-0.956	39.556	-0.083	-0.083	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.102	-0.041	34.314	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.072	-0.042	34.170	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.833	-0.922	37.373	-0.055	-0.055	0.000	0.000	0.000	0.000
169	A	171	PRO	0	-0.017	-0.011	40.170	0.004	0.004	0.000	0.000	0.000	0.000
170	A	172	GLN	0	-0.035	-0.038	41.183	0.003	0.003	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.044	0.030	40.052	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.069	-0.034	36.742	0.004	0.004	0.000	0.000	0.000	0.000
173	A	175	TYR	0	-0.080	-0.090	38.966	0.005	0.005	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.777	-0.865	41.744	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	177	TRP	0	-0.018	-0.007	32.719	0.001	0.001	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.035	-0.037	35.607	0.006	0.006	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.979	-0.971	39.297	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.097	-0.053	40.597	0.003	0.003	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.051	-0.022	35.512	0.004	0.004	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.946	-0.972	38.792	0.033	0.033	0.000	0.000	0.000	0.000
181	A	183	GLN	0	-0.054	-0.027	35.791	0.004	0.004	0.000	0.000	0.000	0.000
182	A	184	GLN	0	0.000	0.008	36.480	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	185	PRO	0	-0.012	0.015	33.744	0.003	0.003	0.000	0.000	0.000	0.000
184	A	186	THR	0	-0.002	-0.010	34.960	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.009	0.007	35.570	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	188	VAL	0	-0.045	-0.023	36.800	0.001	0.001	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.885	0.942	38.154	0.028	0.028	0.000	0.000	0.000	0.000
188	A	190	MET	0	-0.047	-0.022	37.332	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	PRO	0	0.069	0.035	41.064	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.911	-0.956	43.405	-0.055	-0.055	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.081	-0.026	37.960	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	194	SER	0	0.036	0.012	38.337	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	HIS	1	0.886	0.939	31.757	0.116	0.116	0.000	0.000	0.000	0.000
194	A	196	PHE	0	-0.006	-0.012	30.329	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	197	PHE	0	0.031	0.004	32.862	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	198	HIS	0	0.019	0.010	35.830	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.868	0.920	37.243	0.114	0.114	0.000	0.000	0.000	0.000
198	A	200	LYS	1	1.029	1.024	37.289	0.066	0.066	0.000	0.000	0.000	0.000
199	A	201	LEU	0	0.019	0.012	31.494	0.003	0.003	0.000	0.000	0.000	0.000
200	A	202	ILE	0	0.005	0.009	33.943	0.002	0.002	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.872	-0.950	36.078	-0.054	-0.054	0.000	0.000	0.000	0.000
202	A	204	LEU	0	-0.012	0.000	30.707	0.005	0.005	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.922	0.961	31.420	0.063	0.063	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.009	0.004	33.078	0.007	0.007	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.015	0.007	35.334	0.007	0.007	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.004	0.001	28.903	0.007	0.007	0.000	0.000	0.000	0.000
207	A	209	GLN	0	-0.068	-0.038	30.277	0.011	0.011	0.000	0.000	0.000	0.000
208	A	210	HIS	0	-0.058	-0.034	32.494	0.009	0.009	0.000	0.000	0.000	0.000
209	A	211	GLY	0	-0.016	-0.009	34.015	0.006	0.006	0.000	0.000	0.000	0.000
210	A	212	VAL	0	0.027	0.020	28.594	0.006	0.006	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.964	0.996	31.002	0.001	0.001	0.000	0.000	0.000	0.000
212	A	214	ARG	1	0.903	0.926	32.552	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	215	TRP	0	0.011	0.011	29.362	0.005	0.005	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.055	-0.008	27.584	0.008	0.008	0.000	0.000	0.000	0.000
215	A	217	PRO	0	-0.001	0.011	24.921	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	218	ALA	0	0.010	0.015	27.517	0.004	0.004	0.000	0.000	0.000	0.000
217	A	219	THR	0	-0.025	-0.017	29.293	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	220	PRO	0	0.000	0.008	31.557	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)