FMO DATABASE

FMODB ID: 2KZ4R

Calculation Name: 3QJL-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QJL

Chain ID: A

ChEMBL ID:

UniProt ID: O58088

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	241
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3227516.095781
FMO2-HF: Nuclear repulsion	3131498.443823
FMO2-HF: Total energy	-96017.651958
FMO2-MP2: Total energy	-96300.325157

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:ACE )

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

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.
0.659	1.859	0.057	-0.532	-0.724	0.001

Interaction energy analysis for fragmet #1(A:-1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.010

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	1	MET	0	0.032	0.030	3.830	1.120	1.884	-0.006	-0.361	-0.397	0.000
4	A	2	ARG	1	0.876	0.952	6.898	0.509	0.509	0.000	0.000	0.000	0.000
5	A	3	ILE	0	0.004	0.006	9.473	0.119	0.119	0.000	0.000	0.000	0.000
6	A	4	GLU	-1	-0.910	-0.973	12.817	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	5	VAL	0	0.023	0.019	15.843	0.011	0.011	0.000	0.000	0.000	0.000
8	A	6	LYS	1	0.887	0.941	19.176	0.023	0.023	0.000	0.000	0.000	0.000
9	A	7	LEU	0	-0.017	-0.001	22.164	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	8	LEU	0	0.064	0.019	25.414	0.007	0.007	0.000	0.000	0.000	0.000
11	A	9	PRO	0	-0.023	-0.014	28.951	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	10	LEU	0	-0.003	0.003	31.719	0.004	0.004	0.000	0.000	0.000	0.000
13	A	11	LYS	1	0.917	0.965	34.754	0.034	0.034	0.000	0.000	0.000	0.000
14	A	12	ASP	-1	-0.852	-0.926	36.732	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	13	ASN	0	-0.081	-0.041	38.325	0.000	0.000	0.000	0.000	0.000	0.000
16	A	14	PRO	0	0.038	0.039	33.759	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	15	ILE	0	0.013	-0.024	34.752	0.001	0.001	0.000	0.000	0.000	0.000
18	A	16	LEU	0	-0.005	0.004	27.567	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	17	PRO	0	0.047	0.031	32.145	0.002	0.002	0.000	0.000	0.000	0.000
20	A	18	PHE	0	-0.009	-0.018	31.144	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	19	ASN	0	-0.040	-0.003	29.903	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	20	TYR	0	0.125	0.062	24.289	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	21	ASN	0	-0.070	-0.022	23.900	0.006	0.006	0.000	0.000	0.000	0.000
24	A	22	TYR	0	0.072	0.021	25.844	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	23	GLU	-1	-0.814	-0.901	28.159	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	24	VAL	0	0.009	0.002	22.904	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	25	TYR	0	-0.013	0.000	22.778	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	26	SER	0	-0.045	-0.024	24.527	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	27	GLN	0	0.092	0.047	26.761	0.004	0.004	0.000	0.000	0.000	0.000
30	A	28	ILE	0	0.019	0.011	20.201	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	29	LEU	0	-0.062	-0.016	23.720	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	30	GLU	-1	-0.933	-0.967	24.846	-0.089	-0.089	0.000	0.000	0.000	0.000
33	A	31	LYS	1	0.881	0.948	24.735	0.095	0.095	0.000	0.000	0.000	0.000
34	A	32	VAL	0	0.022	-0.013	20.643	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	33	ASN	0	-0.063	-0.034	23.576	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	34	SER	0	-0.044	-0.010	26.460	0.008	0.008	0.000	0.000	0.000	0.000
37	A	35	ILE	0	-0.034	-0.005	23.636	0.008	0.008	0.000	0.000	0.000	0.000
38	A	36	GLU	-1	-0.874	-0.938	20.638	-0.170	-0.170	0.000	0.000	0.000	0.000
39	A	37	PRO	0	0.036	0.019	23.449	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	38	THR	0	-0.102	-0.055	23.049	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	39	ILE	0	0.111	0.045	17.422	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	40	ALA	0	0.004	0.018	20.891	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	41	LYS	1	0.919	0.945	23.172	0.135	0.135	0.000	0.000	0.000	0.000
44	A	42	LEU	0	-0.005	-0.001	17.602	0.000	0.000	0.000	0.000	0.000	0.000
45	A	43	LEU	0	-0.022	-0.008	18.196	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	44	SER	0	0.027	0.010	20.643	0.005	0.005	0.000	0.000	0.000	0.000
47	A	45	SER	0	-0.036	-0.005	21.231	0.021	0.021	0.000	0.000	0.000	0.000
48	A	46	PRO	0	-0.031	-0.034	22.207	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	47	HIS	0	-0.004	0.011	20.226	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	48	GLY	0	-0.027	0.010	18.196	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	49	PHE	0	0.092	0.039	15.685	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	50	TRP	0	-0.029	0.000	13.990	-0.070	-0.070	0.000	0.000	0.000	0.000
53	A	51	THR	0	-0.049	-0.015	14.394	0.042	0.042	0.000	0.000	0.000	0.000
54	A	52	PHE	0	0.002	0.008	15.325	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	53	SER	0	-0.022	-0.038	16.577	0.014	0.014	0.000	0.000	0.000	0.000
56	A	54	ARG	1	0.921	0.962	18.240	0.071	0.071	0.000	0.000	0.000	0.000
57	A	55	ILE	0	0.069	0.056	20.740	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	56	ILE	0	-0.089	-0.041	19.524	0.013	0.013	0.000	0.000	0.000	0.000
59	A	57	VAL	0	0.072	0.041	22.713	0.004	0.004	0.000	0.000	0.000	0.000
60	A	58	ARG	1	0.924	0.955	19.589	0.021	0.021	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.903	0.953	25.940	0.002	0.002	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.963	0.993	27.732	0.017	0.017	0.000	0.000	0.000	0.000
63	A	61	LYS	1	0.979	0.999	31.959	0.012	0.012	0.000	0.000	0.000	0.000
64	A	62	ILE	0	-0.023	-0.015	32.308	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	63	LEU	0	0.035	0.030	36.115	0.002	0.002	0.000	0.000	0.000	0.000
66	A	64	PRO	0	-0.026	-0.022	38.099	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	65	ASP	-1	-0.874	-0.937	39.049	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	66	LYS	1	0.881	0.959	38.739	0.022	0.022	0.000	0.000	0.000	0.000
69	A	67	GLY	0	0.012	-0.004	34.949	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	68	ILE	0	-0.084	-0.049	29.328	0.004	0.004	0.000	0.000	0.000	0.000
71	A	69	GLU	-1	-0.839	-0.932	33.180	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	70	ILE	0	-0.034	-0.019	29.854	0.001	0.001	0.000	0.000	0.000	0.000
73	A	71	LEU	0	-0.013	-0.014	32.106	0.002	0.002	0.000	0.000	0.000	0.000
74	A	72	SER	0	-0.109	-0.061	28.217	0.005	0.005	0.000	0.000	0.000	0.000
75	A	73	ASP	-1	-0.831	-0.901	29.599	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	74	ASP	-1	-0.914	-0.953	24.752	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	75	VAL	0	-0.058	-0.035	24.828	0.003	0.003	0.000	0.000	0.000	0.000
78	A	76	SER	0	0.000	-0.002	19.552	0.001	0.001	0.000	0.000	0.000	0.000
79	A	77	LEU	0	-0.007	0.006	19.017	0.003	0.003	0.000	0.000	0.000	0.000
80	A	78	TYR	0	-0.057	-0.023	14.069	0.000	0.000	0.000	0.000	0.000	0.000
81	A	79	ILE	0	0.043	0.018	14.335	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	80	SER	0	-0.065	-0.067	9.671	-0.052	-0.052	0.000	0.000	0.000	0.000
83	A	81	SER	0	0.066	0.014	9.618	0.116	0.116	0.000	0.000	0.000	0.000
84	A	82	SER	0	0.029	0.035	7.650	-0.182	-0.182	0.000	0.000	0.000	0.000
85	A	83	ASN	0	-0.001	0.013	8.319	-0.164	-0.164	0.000	0.000	0.000	0.000
86	A	84	GLU	-1	-0.893	-0.963	8.242	-0.698	-0.698	0.000	0.000	0.000	0.000
87	A	85	ASP	-1	-0.819	-0.917	10.276	-0.226	-0.226	0.000	0.000	0.000	0.000
88	A	86	ILE	0	-0.083	-0.039	13.456	0.077	0.077	0.000	0.000	0.000	0.000
89	A	87	ILE	0	-0.061	-0.034	10.144	0.061	0.061	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.963	0.992	13.302	0.312	0.312	0.000	0.000	0.000	0.000
91	A	89	ALA	0	0.005	-0.011	14.870	0.044	0.044	0.000	0.000	0.000	0.000
92	A	90	ILE	0	-0.032	-0.002	15.932	0.032	0.032	0.000	0.000	0.000	0.000
93	A	91	ALA	0	-0.029	-0.019	16.039	0.030	0.030	0.000	0.000	0.000	0.000
94	A	92	GLU	-1	-0.881	-0.937	18.036	-0.111	-0.111	0.000	0.000	0.000	0.000
95	A	93	ALA	0	0.005	0.011	20.828	0.017	0.017	0.000	0.000	0.000	0.000
96	A	94	VAL	0	-0.041	-0.035	20.925	0.015	0.015	0.000	0.000	0.000	0.000
97	A	95	GLU	-1	-0.958	-0.977	21.959	-0.071	-0.071	0.000	0.000	0.000	0.000
98	A	96	LYS	1	0.881	0.952	23.726	0.104	0.104	0.000	0.000	0.000	0.000
99	A	97	SER	0	-0.007	0.016	26.292	0.009	0.009	0.000	0.000	0.000	0.000
100	A	98	PRO	0	0.023	0.013	26.122	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	99	GLU	-1	-0.887	-0.961	27.274	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	100	PHE	0	-0.021	-0.023	24.039	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	101	LYS	1	0.912	0.970	29.643	0.056	0.056	0.000	0.000	0.000	0.000
104	A	102	ILE	0	0.005	-0.007	27.383	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	103	GLY	0	-0.009	-0.008	31.907	0.005	0.005	0.000	0.000	0.000	0.000
106	A	104	GLU	-1	-0.923	-0.974	35.348	-0.039	-0.039	0.000	0.000	0.000	0.000
107	A	105	LEU	0	-0.103	-0.027	31.857	0.003	0.003	0.000	0.000	0.000	0.000
108	A	106	SER	0	0.003	-0.015	32.997	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	107	PHE	0	-0.053	-0.042	28.220	0.004	0.004	0.000	0.000	0.000	0.000
110	A	108	LEU	0	0.024	0.006	29.138	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	109	VAL	0	-0.079	-0.021	22.621	0.001	0.001	0.000	0.000	0.000	0.000
112	A	110	GLY	0	0.027	0.022	24.470	0.006	0.006	0.000	0.000	0.000	0.000
113	A	111	ASP	-1	-0.906	-0.965	20.737	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	112	ILE	0	0.029	0.019	16.234	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	113	LYS	1	0.908	0.949	13.998	0.011	0.011	0.000	0.000	0.000	0.000
116	A	114	ALA	0	0.008	0.020	9.699	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	115	ILE	0	-0.035	-0.033	9.567	0.085	0.085	0.000	0.000	0.000	0.000
118	A	116	LYS	1	0.942	0.981	6.855	-1.005	-1.005	0.000	0.000	0.000	0.000
119	A	117	VAL	0	0.015	-0.007	4.599	-0.081	-0.066	0.000	-0.007	-0.007	0.000
120	A	118	LYS	1	0.824	0.912	5.095	0.231	0.339	0.000	-0.003	-0.104	0.000
121	A	119	GLU	-1	-0.871	-0.930	5.247	2.113	2.113	0.000	0.000	0.000	0.000
122	A	120	LEU	0	-0.058	-0.028	6.229	-0.306	-0.306	0.000	0.000	0.000	0.000
123	A	121	GLY	0	0.041	0.010	8.691	0.077	0.077	0.000	0.000	0.000	0.000
124	A	122	LYS	1	0.930	0.964	12.156	-0.178	-0.178	0.000	0.000	0.000	0.000
125	A	123	GLU	-1	-0.936	-0.959	14.998	0.025	0.025	0.000	0.000	0.000	0.000
126	A	124	ASN	0	-0.015	0.009	11.666	0.072	0.072	0.000	0.000	0.000	0.000
127	A	125	VAL	0	0.066	0.029	14.502	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	126	PHE	0	0.029	0.016	10.713	0.006	0.006	0.000	0.000	0.000	0.000
129	A	127	SER	0	-0.028	-0.003	15.738	0.004	0.004	0.000	0.000	0.000	0.000
130	A	128	THR	0	-0.099	-0.007	16.396	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	129	LEU	0	-0.008	-0.043	14.352	0.019	0.019	0.000	0.000	0.000	0.000
132	A	130	SER	0	-0.004	-0.011	17.939	0.004	0.004	0.000	0.000	0.000	0.000
133	A	131	PRO	0	-0.030	-0.006	19.946	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	132	ILE	0	0.072	0.039	18.120	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	133	VAL	0	-0.006	0.004	21.584	0.017	0.017	0.000	0.000	0.000	0.000
136	A	134	VAL	0	0.022	0.010	23.364	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	135	ARG	1	0.879	0.933	25.634	0.095	0.095	0.000	0.000	0.000	0.000
138	A	136	THR	0	0.027	0.029	28.852	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	137	VAL	0	0.054	0.036	31.743	0.000	0.000	0.000	0.000	0.000	0.000
140	A	138	LYS	1	0.897	0.956	35.134	0.045	0.045	0.000	0.000	0.000	0.000
141	A	139	PHE	0	0.041	0.019	38.324	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	140	GLU	-1	-0.904	-0.974	40.569	-0.041	-0.041	0.000	0.000	0.000	0.000
143	A	141	GLY	0	-0.002	0.007	43.218	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	142	ASN	0	-0.014	-0.003	46.524	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	143	LYN	0	0.051	0.041	42.534	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	144	LEU	0	0.027	0.014	38.588	0.000	0.000	0.000	0.000	0.000	0.000
147	A	145	ARG	1	0.873	0.933	37.896	0.042	0.042	0.000	0.000	0.000	0.000
148	A	146	HIS	0	-0.020	-0.019	32.330	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	147	TRP	0	-0.014	-0.011	33.955	0.003	0.003	0.000	0.000	0.000	0.000
150	A	148	ASP	-1	-0.791	-0.887	29.940	-0.080	-0.080	0.000	0.000	0.000	0.000
151	A	149	LEU	0	-0.018	-0.001	28.515	0.006	0.006	0.000	0.000	0.000	0.000
152	A	150	TYR	0	-0.064	-0.042	27.742	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	151	PRO	0	0.034	0.007	25.067	0.002	0.002	0.000	0.000	0.000	0.000
154	A	152	HIS	1	0.892	0.953	27.570	0.039	0.039	0.000	0.000	0.000	0.000
155	A	153	ASP	-1	-0.888	-0.947	30.651	-0.042	-0.042	0.000	0.000	0.000	0.000
156	A	154	GLU	-1	-0.899	-0.953	30.997	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	155	LEU	0	0.026	0.009	31.432	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	156	PHE	0	0.004	0.011	23.509	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	157	MET	0	0.026	0.020	21.732	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	158	ASP	-1	-0.818	-0.891	24.987	-0.071	-0.071	0.000	0.000	0.000	0.000
161	A	159	ARG	1	0.901	0.944	26.561	0.093	0.093	0.000	0.000	0.000	0.000
162	A	160	LEU	0	-0.020	-0.025	19.847	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	161	ARG	1	0.927	0.972	21.572	0.044	0.044	0.000	0.000	0.000	0.000
164	A	162	LYS	1	0.873	0.908	21.827	0.057	0.057	0.000	0.000	0.000	0.000
165	A	163	VAL	0	-0.045	-0.011	20.872	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	164	MET	0	-0.025	0.016	15.468	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	165	ILE	0	0.018	0.020	18.376	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	166	LEU	0	-0.018	-0.008	19.759	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	167	ARG	1	0.782	0.862	15.561	0.289	0.289	0.000	0.000	0.000	0.000
170	A	168	TYR	0	-0.018	-0.005	12.115	-0.042	-0.042	0.000	0.000	0.000	0.000
171	A	169	SER	0	0.010	-0.006	16.330	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	170	GLU	-1	-0.992	-0.991	18.785	-0.172	-0.172	0.000	0.000	0.000	0.000
173	A	171	VAL	0	-0.047	-0.042	14.175	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	172	MET	0	-0.049	-0.032	9.768	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	173	GLY	0	-0.001	0.029	14.736	0.004	0.004	0.000	0.000	0.000	0.000
176	A	174	GLU	-1	-0.960	-0.976	14.597	-0.196	-0.196	0.000	0.000	0.000	0.000
177	A	175	THR	0	0.000	-0.020	17.449	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	176	PRO	0	-0.033	-0.003	15.357	0.006	0.006	0.000	0.000	0.000	0.000
179	A	177	LYS	1	0.913	0.944	16.410	0.152	0.152	0.000	0.000	0.000	0.000
180	A	178	ASP	-1	-0.835	-0.918	16.947	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	179	ARG	1	0.904	0.937	17.445	0.066	0.066	0.000	0.000	0.000	0.000
182	A	180	ASP	-1	-0.905	-0.929	19.982	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	181	PHE	0	-0.006	-0.013	18.264	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	182	THR	0	-0.035	-0.014	20.248	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	183	ILE	0	-0.005	-0.018	19.245	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	184	GLU	-1	-0.892	-0.938	21.406	0.006	0.006	0.000	0.000	0.000	0.000
187	A	185	VAL	0	-0.026	-0.039	22.969	0.002	0.002	0.000	0.000	0.000	0.000
188	A	186	LEU	0	0.007	0.025	21.838	0.006	0.006	0.000	0.000	0.000	0.000
189	A	187	LYS	1	0.960	0.984	24.396	0.006	0.006	0.000	0.000	0.000	0.000
190	A	188	PHE	0	0.019	0.000	24.927	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	189	LYS	1	0.957	0.984	26.890	0.034	0.034	0.000	0.000	0.000	0.000
192	A	190	PRO	0	0.021	0.036	27.554	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	191	THR	0	-0.023	-0.022	26.692	0.005	0.005	0.000	0.000	0.000	0.000
194	A	192	ARG	1	0.919	0.957	29.770	0.044	0.044	0.000	0.000	0.000	0.000
195	A	193	LEU	0	-0.004	-0.002	26.274	0.003	0.003	0.000	0.000	0.000	0.000
196	A	194	MET	0	-0.012	-0.001	30.499	0.000	0.000	0.000	0.000	0.000	0.000
197	A	195	VAL	0	0.003	-0.003	27.939	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	196	GLY	0	0.044	0.023	30.771	0.000	0.000	0.000	0.000	0.000	0.000
199	A	197	SER	0	0.018	0.007	33.359	0.002	0.002	0.000	0.000	0.000	0.000
200	A	198	SER	0	-0.039	-0.013	32.961	0.003	0.003	0.000	0.000	0.000	0.000
201	A	199	TYR	0	-0.005	-0.025	33.192	0.001	0.001	0.000	0.000	0.000	0.000
202	A	200	ILE	0	-0.033	-0.012	27.242	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	201	ARG	1	0.929	0.969	29.983	0.051	0.051	0.000	0.000	0.000	0.000
204	A	202	GLY	0	0.053	0.032	26.033	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	203	SER	0	0.018	-0.016	24.114	0.012	0.012	0.000	0.000	0.000	0.000
206	A	204	LEU	0	-0.060	-0.045	23.252	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	205	MET	0	0.002	-0.015	21.338	0.005	0.005	0.000	0.000	0.000	0.000
208	A	206	VAL	0	0.003	-0.009	19.995	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	207	PHE	0	-0.018	-0.023	16.734	0.002	0.002	0.000	0.000	0.000	0.000
210	A	208	ARG	1	1.034	1.028	18.435	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	209	TYR	0	-0.067	-0.035	15.178	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	210	ALA	0	0.084	0.028	17.174	0.022	0.022	0.000	0.000	0.000	0.000
213	A	211	GLY	0	-0.003	-0.005	18.017	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	212	SER	0	0.029	0.020	15.396	0.001	0.001	0.000	0.000	0.000	0.000
215	A	213	GLU	-1	-0.844	-0.954	11.355	0.098	0.098	0.000	0.000	0.000	0.000
216	A	214	GLU	-1	-0.812	-0.902	10.466	-0.203	-0.203	0.000	0.000	0.000	0.000
217	A	215	ILE	0	-0.016	-0.003	11.189	-0.102	-0.102	0.000	0.000	0.000	0.000
218	A	216	ALA	0	-0.020	0.002	11.214	-0.043	-0.043	0.000	0.000	0.000	0.000
219	A	217	ARG	1	0.978	0.982	2.775	0.970	1.297	0.063	-0.150	-0.241	0.001
220	A	218	PHE	0	0.027	0.024	8.457	-0.171	-0.171	0.000	0.000	0.000	0.000
221	A	219	GLY	0	0.007	-0.007	10.899	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	220	TYR	0	-0.108	-0.050	5.850	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	221	GLU	-1	-0.909	-0.967	5.578	-2.185	-2.199	0.000	-0.011	0.025	0.000
224	A	222	ASN	0	0.055	0.032	8.766	0.034	0.034	0.000	0.000	0.000	0.000
225	A	223	GLY	0	0.026	0.024	12.375	0.087	0.087	0.000	0.000	0.000	0.000
226	A	224	PHE	0	0.009	-0.021	13.132	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	225	GLY	0	-0.035	-0.027	16.784	0.019	0.019	0.000	0.000	0.000	0.000
228	A	226	GLU	-1	-0.854	-0.950	19.952	-0.135	-0.135	0.000	0.000	0.000	0.000
229	A	227	LYS	1	0.933	0.953	22.219	0.120	0.120	0.000	0.000	0.000	0.000
230	A	228	THR	0	0.042	0.042	17.215	0.018	0.018	0.000	0.000	0.000	0.000
231	A	229	GLY	0	0.084	0.047	19.176	0.000	0.000	0.000	0.000	0.000	0.000
232	A	230	LEU	0	-0.041	-0.034	20.093	0.013	0.013	0.000	0.000	0.000	0.000
233	A	231	GLY	0	0.011	0.012	20.023	0.018	0.018	0.000	0.000	0.000	0.000
234	A	232	PHE	0	-0.136	-0.073	20.439	0.022	0.022	0.000	0.000	0.000	0.000
235	A	233	GLY	0	0.075	0.030	18.037	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	234	MET	0	0.014	0.047	12.177	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	235	VAL	0	0.026	0.028	12.313	0.050	0.050	0.000	0.000	0.000	0.000
238	A	236	LYS	1	0.939	0.961	11.889	-0.039	-0.039	0.000	0.000	0.000	0.000
239	A	237	LEU	0	0.006	0.015	9.291	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	238	ILE	0	-0.094	-0.062	12.423	0.014	0.014	0.000	0.000	0.000	0.000
241	A	239	GLU	-2	-1.846	-1.906	15.228	0.253	0.253	0.000	0.000	0.000	0.000

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