FMO DATABASE

FMODB ID: GQKN1

Calculation Name: 2QC7-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QC7

Chain ID: A

ChEMBL ID:

UniProt ID: P30040

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	226
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2552481.017769
FMO2-HF: Nuclear repulsion	2464417.990928
FMO2-HF: Total energy	-88063.026841
FMO2-MP2: Total energy	-88322.367974

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:32:ACE )

Summations of interaction energy for fragment #1(A:32: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.
2.016	2.794	-0.001	-0.348	-0.428	0

Interaction energy analysis for fragmet #1(A:32:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.004

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].
3	A	34	HIS	0	0.003	0.018	3.867	0.887	1.463	-0.004	-0.255	-0.316
4	A	35	THR	0	-0.013	0.006	6.819	0.051	0.051	0.000	0.000	0.000
5	A	36	LYS	1	0.896	0.939	8.921	0.257	0.257	0.000	0.000	0.000
6	A	37	GLY	0	0.061	0.024	12.202	0.044	0.044	0.000	0.000	0.000
7	A	38	ALA	0	-0.005	0.011	10.683	0.025	0.025	0.000	0.000	0.000
8	A	39	LEU	0	0.011	-0.004	12.226	-0.070	-0.070	0.000	0.000	0.000
9	A	40	PRO	0	0.026	0.001	9.366	0.047	0.047	0.000	0.000	0.000
10	A	41	LEU	0	-0.011	-0.005	11.649	-0.023	-0.023	0.000	0.000	0.000
11	A	42	ASP	-1	-0.757	-0.874	13.805	-0.010	-0.010	0.000	0.000	0.000
12	A	43	THR	0	0.017	-0.010	15.601	-0.002	-0.002	0.000	0.000	0.000
13	A	44	VAL	0	-0.036	-0.006	18.382	-0.003	-0.003	0.000	0.000	0.000
14	A	45	THR	0	-0.059	-0.029	16.120	-0.004	-0.004	0.000	0.000	0.000
15	A	46	PHE	0	0.038	0.010	17.911	-0.003	-0.003	0.000	0.000	0.000
16	A	47	TYR	0	-0.029	-0.014	19.371	-0.004	-0.004	0.000	0.000	0.000
17	A	48	LYS	1	0.933	0.952	21.970	0.035	0.035	0.000	0.000	0.000
18	A	49	VAL	0	0.000	-0.005	19.006	-0.005	-0.005	0.000	0.000	0.000
19	A	50	ILE	0	0.042	0.037	20.723	-0.002	-0.002	0.000	0.000	0.000
20	A	51	PRO	0	0.005	-0.006	23.625	-0.001	-0.001	0.000	0.000	0.000
21	A	52	LYS	1	0.831	0.927	24.875	0.029	0.029	0.000	0.000	0.000
22	A	53	SER	0	-0.008	0.002	23.946	-0.007	-0.007	0.000	0.000	0.000
23	A	54	LYS	1	0.890	0.962	26.139	0.004	0.004	0.000	0.000	0.000
24	A	55	PHE	0	0.029	0.015	25.081	0.006	0.006	0.000	0.000	0.000
25	A	56	VAL	0	0.047	0.015	19.777	-0.007	-0.007	0.000	0.000	0.000
26	A	57	LEU	0	-0.041	-0.022	18.458	0.010	0.010	0.000	0.000	0.000
27	A	58	VAL	0	-0.010	0.005	16.250	-0.001	-0.001	0.000	0.000	0.000
28	A	59	LYS	1	0.908	0.950	9.388	-0.446	-0.446	0.000	0.000	0.000
29	A	60	PHE	0	-0.007	-0.004	13.392	0.029	0.029	0.000	0.000	0.000
30	A	61	ASP	-1	-0.817	-0.963	9.846	0.637	0.637	0.000	0.000	0.000
31	A	62	THR	0	-0.019	0.004	9.625	-0.018	-0.018	0.000	0.000	0.000
32	A	63	GLN	0	0.086	0.040	6.804	0.067	0.067	0.000	0.000	0.000
33	A	64	TYR	0	-0.072	-0.032	4.128	0.109	0.311	0.003	-0.093	-0.112
34	A	65	PRO	0	-0.032	0.010	5.495	0.069	0.069	0.000	0.000	0.000
35	A	66	TYR	0	-0.041	-0.038	6.081	0.280	0.280	0.000	0.000	0.000
36	A	67	GLY	0	0.063	0.032	8.398	-0.133	-0.133	0.000	0.000	0.000
37	A	68	GLU	-1	-0.866	-0.937	11.529	0.208	0.208	0.000	0.000	0.000
38	A	69	LYS	1	0.973	0.969	13.111	-0.286	-0.286	0.000	0.000	0.000
39	A	70	GLN	0	0.055	0.026	7.127	-0.014	-0.014	0.000	0.000	0.000
40	A	71	ASP	-1	-0.843	-0.981	10.358	0.198	0.198	0.000	0.000	0.000
41	A	72	GLU	-1	-0.845	-0.920	11.674	0.036	0.036	0.000	0.000	0.000
42	A	73	PHE	0	-0.030	-0.010	10.279	-0.035	-0.035	0.000	0.000	0.000
43	A	74	LYS	1	0.799	0.945	7.890	-0.233	-0.233	0.000	0.000	0.000
44	A	75	ARG	1	0.939	0.976	11.708	-0.096	-0.096	0.000	0.000	0.000
45	A	76	LEU	0	0.007	-0.006	15.350	-0.016	-0.016	0.000	0.000	0.000
46	A	77	ALA	0	0.047	0.050	13.528	-0.014	-0.014	0.000	0.000	0.000
47	A	78	GLU	-1	-0.967	-0.943	13.580	-0.139	-0.139	0.000	0.000	0.000
48	A	79	ASN	0	-0.072	-0.038	16.786	-0.013	-0.013	0.000	0.000	0.000
49	A	80	SER	0	-0.015	-0.046	18.134	-0.003	-0.003	0.000	0.000	0.000
50	A	81	ALA	0	-0.083	-0.049	19.389	-0.002	-0.002	0.000	0.000	0.000
51	A	82	SER	0	-0.066	-0.026	21.104	-0.007	-0.007	0.000	0.000	0.000
52	A	83	SER	0	-0.012	-0.023	23.903	0.011	0.011	0.000	0.000	0.000
53	A	84	ASP	-1	-0.917	-0.919	24.605	-0.044	-0.044	0.000	0.000	0.000
54	A	85	ASP	-1	-0.858	-0.946	25.991	-0.016	-0.016	0.000	0.000	0.000
55	A	86	LEU	0	-0.094	-0.049	20.962	0.005	0.005	0.000	0.000	0.000
56	A	87	LEU	0	0.003	0.023	18.212	-0.010	-0.010	0.000	0.000	0.000
57	A	88	VAL	0	-0.001	0.004	15.254	0.016	0.016	0.000	0.000	0.000
58	A	89	ALA	0	-0.040	-0.019	14.243	-0.028	-0.028	0.000	0.000	0.000
59	A	90	GLU	-1	-0.894	-0.963	8.775	0.167	0.167	0.000	0.000	0.000
60	A	91	VAL	0	-0.015	0.001	12.181	-0.035	-0.035	0.000	0.000	0.000
61	A	92	GLY	0	0.066	0.033	9.001	0.036	0.036	0.000	0.000	0.000
62	A	93	ILE	0	-0.030	-0.010	9.973	0.026	0.026	0.000	0.000	0.000
63	A	94	SER	0	-0.029	-0.022	11.085	0.085	0.085	0.000	0.000	0.000
64	A	95	ASP	-1	-0.886	-0.956	12.808	0.158	0.158	0.000	0.000	0.000
65	A	96	TYR	0	-0.045	-0.013	13.925	-0.030	-0.030	0.000	0.000	0.000
66	A	97	GLY	0	-0.015	-0.007	15.375	-0.009	-0.009	0.000	0.000	0.000
67	A	98	ASP	-1	-0.911	-0.947	15.457	0.058	0.058	0.000	0.000	0.000
68	A	99	LYS	1	0.902	0.941	15.807	-0.035	-0.035	0.000	0.000	0.000
69	A	100	LEU	0	0.046	0.012	10.803	-0.008	-0.008	0.000	0.000	0.000
70	A	101	ASN	0	-0.008	-0.002	12.867	-0.002	-0.002	0.000	0.000	0.000
71	A	102	MET	0	0.073	0.030	16.006	0.002	0.002	0.000	0.000	0.000
72	A	103	GLU	-1	-0.840	-0.911	18.119	0.049	0.049	0.000	0.000	0.000
73	A	104	LEU	0	-0.052	-0.031	16.904	-0.008	-0.008	0.000	0.000	0.000
74	A	105	SER	0	0.045	0.025	18.559	0.002	0.002	0.000	0.000	0.000
75	A	106	GLU	-1	-0.959	-0.976	20.298	0.103	0.103	0.000	0.000	0.000
76	A	107	LYS	1	0.853	0.946	22.877	-0.059	-0.059	0.000	0.000	0.000
77	A	108	TYR	0	-0.148	-0.136	21.677	-0.011	-0.011	0.000	0.000	0.000
78	A	109	LYS	1	1.016	0.997	22.728	-0.075	-0.075	0.000	0.000	0.000
79	A	110	LEU	0	-0.045	-0.003	18.876	0.003	0.003	0.000	0.000	0.000
80	A	111	ASP	-1	-0.809	-0.899	21.361	0.160	0.160	0.000	0.000	0.000
81	A	112	LYS	1	0.880	0.922	14.961	-0.239	-0.239	0.000	0.000	0.000
82	A	113	GLU	-1	-1.013	-0.989	17.931	0.175	0.175	0.000	0.000	0.000
83	A	114	SER	0	-0.011	-0.019	19.896	-0.002	-0.002	0.000	0.000	0.000
84	A	115	TYR	0	-0.062	0.019	14.194	0.010	0.010	0.000	0.000	0.000
85	A	116	PRO	0	-0.073	-0.052	14.033	0.013	0.013	0.000	0.000	0.000
86	A	117	VAL	0	0.042	0.014	15.546	-0.029	-0.029	0.000	0.000	0.000
87	A	118	PHE	0	-0.023	-0.013	15.303	0.004	0.004	0.000	0.000	0.000
88	A	119	TYR	0	0.005	0.000	19.511	-0.011	-0.011	0.000	0.000	0.000
89	A	120	LEU	0	-0.015	-0.010	21.384	-0.003	-0.003	0.000	0.000	0.000
90	A	121	PHE	0	-0.013	-0.010	20.983	-0.001	-0.001	0.000	0.000	0.000
91	A	122	ARG	1	0.974	0.967	25.079	-0.032	-0.032	0.000	0.000	0.000
92	A	123	ASP	-1	-0.846	-0.942	28.198	0.003	0.003	0.000	0.000	0.000
93	A	124	GLY	0	-0.038	-0.014	27.418	-0.001	-0.001	0.000	0.000	0.000
94	A	125	ASP	-1	-0.823	-0.888	28.429	0.029	0.029	0.000	0.000	0.000
95	A	126	PHE	0	0.033	0.010	23.837	0.002	0.002	0.000	0.000	0.000
96	A	127	GLU	-1	-0.959	-0.956	26.844	0.044	0.044	0.000	0.000	0.000
97	A	128	ASN	0	-0.172	-0.074	29.194	0.001	0.001	0.000	0.000	0.000
98	A	129	PRO	0	-0.018	0.013	24.820	-0.003	-0.003	0.000	0.000	0.000
99	A	130	VAL	0	0.020	0.002	26.808	0.004	0.004	0.000	0.000	0.000
100	A	131	PRO	0	0.038	0.023	24.226	0.003	0.003	0.000	0.000	0.000
101	A	132	TYR	0	-0.049	0.000	21.752	-0.013	-0.013	0.000	0.000	0.000
102	A	133	THR	0	-0.004	-0.011	23.344	0.010	0.010	0.000	0.000	0.000
103	A	134	GLY	0	0.023	-0.006	24.503	-0.004	-0.004	0.000	0.000	0.000
104	A	135	ALA	0	0.025	0.002	22.303	0.010	0.010	0.000	0.000	0.000
105	A	136	VAL	0	-0.007	0.016	16.797	-0.010	-0.010	0.000	0.000	0.000
106	A	137	LYS	1	0.950	0.983	18.218	-0.057	-0.057	0.000	0.000	0.000
107	A	138	VAL	0	0.061	0.019	17.767	-0.011	-0.011	0.000	0.000	0.000
108	A	139	GLY	0	-0.064	-0.043	20.122	-0.008	-0.008	0.000	0.000	0.000
109	A	140	ALA	0	-0.055	-0.034	22.902	-0.006	-0.006	0.000	0.000	0.000
110	A	141	ILE	0	0.100	0.048	18.834	-0.006	-0.006	0.000	0.000	0.000
111	A	142	GLN	0	0.058	0.022	21.548	-0.010	-0.010	0.000	0.000	0.000
112	A	143	ARG	1	0.922	0.966	24.189	-0.046	-0.046	0.000	0.000	0.000
113	A	144	TRP	0	0.024	0.030	23.663	-0.002	-0.002	0.000	0.000	0.000
114	A	145	LEU	0	0.068	0.036	21.983	-0.002	-0.002	0.000	0.000	0.000
115	A	146	LYS	1	0.938	0.967	26.646	-0.016	-0.016	0.000	0.000	0.000
116	A	147	GLY	0	-0.055	-0.030	29.176	-0.003	-0.003	0.000	0.000	0.000
117	A	148	GLN	0	-0.080	-0.027	28.032	0.002	0.002	0.000	0.000	0.000
118	A	149	GLY	0	0.003	0.003	30.378	-0.001	-0.001	0.000	0.000	0.000
119	A	150	VAL	0	-0.005	-0.008	25.736	-0.002	-0.002	0.000	0.000	0.000
120	A	151	TYR	0	-0.062	-0.025	29.124	0.001	0.001	0.000	0.000	0.000
121	A	152	LEU	0	-0.016	-0.005	24.042	-0.002	-0.002	0.000	0.000	0.000
122	A	153	GLY	0	-0.008	0.008	27.089	0.002	0.002	0.000	0.000	0.000
123	A	154	MET	0	-0.001	-0.017	26.263	0.000	0.000	0.000	0.000	0.000
124	A	155	PRO	0	0.060	0.024	22.627	-0.006	-0.006	0.000	0.000	0.000
125	A	156	GLY	0	-0.040	-0.023	24.694	0.002	0.002	0.000	0.000	0.000
126	A	157	CYS	0	-0.023	0.011	26.721	0.002	0.002	0.000	0.000	0.000
127	A	158	LEU	0	0.020	-0.001	29.590	-0.003	-0.003	0.000	0.000	0.000
128	A	159	PRO	0	0.115	0.074	31.918	0.002	0.002	0.000	0.000	0.000
129	A	160	VAL	0	0.034	0.024	34.978	0.002	0.002	0.000	0.000	0.000
130	A	161	TYR	0	-0.005	-0.029	34.851	0.001	0.001	0.000	0.000	0.000
131	A	162	ASP	-1	-0.883	-0.915	33.681	-0.022	-0.022	0.000	0.000	0.000
132	A	163	ALA	0	-0.038	-0.022	36.607	0.002	0.002	0.000	0.000	0.000
133	A	164	LEU	0	0.019	0.006	39.595	0.001	0.001	0.000	0.000	0.000
134	A	165	ALA	0	0.011	0.019	38.373	0.001	0.001	0.000	0.000	0.000
135	A	166	GLY	0	0.040	0.016	40.390	0.002	0.002	0.000	0.000	0.000
136	A	167	GLU	-1	-1.014	-1.013	42.372	-0.016	-0.016	0.000	0.000	0.000
137	A	168	PHE	0	-0.013	-0.025	43.151	0.001	0.001	0.000	0.000	0.000
138	A	169	ILE	0	-0.036	-0.015	42.783	0.001	0.001	0.000	0.000	0.000
139	A	170	ARG	1	0.873	0.952	44.738	0.013	0.013	0.000	0.000	0.000
140	A	171	ALA	0	-0.052	-0.013	48.197	0.001	0.001	0.000	0.000	0.000
141	A	172	SER	0	0.050	0.030	50.223	0.000	0.000	0.000	0.000	0.000
142	A	173	GLY	0	0.029	0.018	51.175	-0.001	-0.001	0.000	0.000	0.000
143	A	174	VAL	0	-0.073	-0.048	51.903	-0.001	-0.001	0.000	0.000	0.000
144	A	175	GLU	-1	-0.789	-0.995	50.730	-0.014	-0.014	0.000	0.000	0.000
145	A	176	ALA	0	0.090	0.071	47.607	-0.001	-0.001	0.000	0.000	0.000
146	A	177	ARG	1	0.976	0.968	47.166	0.017	0.017	0.000	0.000	0.000
147	A	178	GLN	0	-0.035	0.045	47.761	-0.001	-0.001	0.000	0.000	0.000
148	A	179	ALA	0	0.023	0.025	45.027	-0.001	-0.001	0.000	0.000	0.000
149	A	180	LEU	0	-0.007	-0.016	42.243	-0.002	-0.002	0.000	0.000	0.000
150	A	181	LEU	0	-0.029	-0.027	43.531	-0.002	-0.002	0.000	0.000	0.000
151	A	182	LYS	1	0.948	0.980	42.664	0.023	0.023	0.000	0.000	0.000
152	A	183	GLN	0	-0.013	-0.011	40.008	-0.003	-0.003	0.000	0.000	0.000
153	A	184	GLY	0	0.038	0.019	39.630	-0.002	-0.002	0.000	0.000	0.000
154	A	185	GLN	0	-0.045	-0.035	41.052	-0.001	-0.001	0.000	0.000	0.000
155	A	186	ASP	-1	-0.877	-0.929	38.250	-0.036	-0.036	0.000	0.000	0.000
156	A	187	ASN	0	0.004	0.005	34.903	0.000	0.000	0.000	0.000	0.000
157	A	188	LEU	0	-0.057	-0.008	35.657	-0.004	-0.004	0.000	0.000	0.000
158	A	189	SER	0	0.027	-0.002	36.538	-0.002	-0.002	0.000	0.000	0.000
159	A	190	SER	0	-0.099	-0.095	32.003	-0.001	-0.001	0.000	0.000	0.000
160	A	191	VAL	0	0.028	0.063	28.729	-0.006	-0.006	0.000	0.000	0.000
161	A	192	LYS	1	0.884	0.953	22.053	0.120	0.120	0.000	0.000	0.000
162	A	193	GLU	-1	-0.721	-0.860	26.350	-0.082	-0.082	0.000	0.000	0.000
163	A	194	THR	0	-0.123	-0.076	22.507	-0.003	-0.003	0.000	0.000	0.000
164	A	195	GLN	0	0.069	-0.004	24.874	0.006	0.006	0.000	0.000	0.000
165	A	196	LYS	1	0.928	0.985	27.122	0.081	0.081	0.000	0.000	0.000
166	A	197	LYS	1	0.955	0.993	23.331	0.097	0.097	0.000	0.000	0.000
167	A	198	TRP	0	-0.009	-0.008	22.917	0.002	0.002	0.000	0.000	0.000
168	A	199	ALA	0	0.092	0.050	29.644	0.006	0.006	0.000	0.000	0.000
169	A	200	GLU	-1	-0.872	-0.959	32.589	-0.056	-0.056	0.000	0.000	0.000
170	A	201	GLN	0	0.020	0.060	29.027	0.007	0.007	0.000	0.000	0.000
171	A	202	TYR	0	0.040	-0.023	32.109	0.002	0.002	0.000	0.000	0.000
172	A	203	LEU	0	0.067	0.048	35.459	0.003	0.003	0.000	0.000	0.000
173	A	204	LYS	1	0.839	0.913	35.647	0.046	0.046	0.000	0.000	0.000
174	A	205	ILE	0	-0.054	-0.018	33.918	0.002	0.002	0.000	0.000	0.000
175	A	206	MET	0	-0.010	-0.008	38.079	0.002	0.002	0.000	0.000	0.000
176	A	207	GLY	0	-0.024	-0.022	41.360	0.002	0.002	0.000	0.000	0.000
177	A	208	LYS	1	0.956	0.988	35.893	0.034	0.034	0.000	0.000	0.000
178	A	209	ILE	0	-0.097	-0.010	41.002	0.002	0.002	0.000	0.000	0.000
179	A	210	LEU	0	-0.095	-0.027	44.029	0.001	0.001	0.000	0.000	0.000
180	A	211	ASP	-1	-0.919	-0.942	44.624	-0.022	-0.022	0.000	0.000	0.000
181	A	212	GLN	0	-0.067	-0.036	41.727	0.003	0.003	0.000	0.000	0.000
182	A	213	GLY	0	0.108	0.046	45.915	0.001	0.001	0.000	0.000	0.000
183	A	214	GLU	-1	-0.872	-0.965	45.388	-0.011	-0.011	0.000	0.000	0.000
184	A	215	ASP	-1	-0.946	-0.964	44.750	-0.007	-0.007	0.000	0.000	0.000
185	A	216	PHE	0	-0.069	-0.029	38.086	0.000	0.000	0.000	0.000	0.000
186	A	217	PRO	0	0.028	-0.001	38.697	0.000	0.000	0.000	0.000	0.000
187	A	218	ALA	0	0.025	-0.005	38.451	0.000	0.000	0.000	0.000	0.000
188	A	219	SER	0	0.033	0.042	39.063	0.001	0.001	0.000	0.000	0.000
189	A	220	GLU	-1	-0.884	-0.947	35.211	-0.023	-0.023	0.000	0.000	0.000
190	A	221	MET	0	-0.013	0.015	34.025	-0.001	-0.001	0.000	0.000	0.000
191	A	222	THR	0	0.001	-0.002	34.061	0.003	0.003	0.000	0.000	0.000
192	A	223	ARG	1	0.884	0.941	32.264	0.025	0.025	0.000	0.000	0.000
193	A	224	ILE	0	-0.010	-0.026	28.823	0.001	0.001	0.000	0.000	0.000
194	A	225	ALA	0	0.032	0.027	29.805	0.001	0.001	0.000	0.000	0.000
195	A	226	ARG	1	0.914	0.969	30.560	0.002	0.002	0.000	0.000	0.000
196	A	227	LEU	0	-0.012	0.000	28.032	0.003	0.003	0.000	0.000	0.000
197	A	228	ILE	0	0.024	0.015	24.786	0.001	0.001	0.000	0.000	0.000
198	A	229	GLU	-1	-0.918	-0.946	25.742	0.021	0.021	0.000	0.000	0.000
199	A	230	LYS	1	0.841	0.901	26.906	-0.009	-0.009	0.000	0.000	0.000
200	A	231	ASN	0	0.053	0.041	20.992	-0.003	-0.003	0.000	0.000	0.000
201	A	232	LYS	1	0.928	0.980	22.941	-0.007	-0.007	0.000	0.000	0.000
202	A	233	MET	0	-0.079	-0.050	21.648	-0.011	-0.011	0.000	0.000	0.000
203	A	234	SER	0	0.029	0.014	16.394	0.010	0.010	0.000	0.000	0.000
204	A	235	ASP	-1	-0.791	-0.913	14.788	0.026	0.026	0.000	0.000	0.000
205	A	236	GLY	0	-0.042	-0.014	16.142	-0.004	-0.004	0.000	0.000	0.000
206	A	237	LYS	1	0.980	0.981	17.230	0.069	0.069	0.000	0.000	0.000
207	A	238	LYS	1	0.918	0.963	19.478	-0.004	-0.004	0.000	0.000	0.000
208	A	239	GLU	-1	-0.875	-0.929	18.584	-0.030	-0.030	0.000	0.000	0.000
209	A	240	GLU	-1	-0.972	-0.994	20.752	-0.086	-0.086	0.000	0.000	0.000
210	A	241	LEU	0	-0.061	-0.036	23.150	0.004	0.004	0.000	0.000	0.000
211	A	242	GLN	0	0.040	0.031	23.353	0.004	0.004	0.000	0.000	0.000
212	A	243	LYS	1	0.888	0.963	21.366	0.071	0.071	0.000	0.000	0.000
213	A	244	SER	0	0.012	-0.050	25.979	0.004	0.004	0.000	0.000	0.000
214	A	245	LEU	0	-0.101	-0.039	28.300	0.003	0.003	0.000	0.000	0.000
215	A	246	ASN	0	0.035	-0.024	25.798	0.007	0.007	0.000	0.000	0.000
216	A	247	ILE	0	-0.055	-0.022	29.675	0.001	0.001	0.000	0.000	0.000
217	A	248	LEU	0	-0.003	-0.017	32.083	0.002	0.002	0.000	0.000	0.000
218	A	249	THR	0	-0.079	-0.033	32.461	0.003	0.003	0.000	0.000	0.000
219	A	250	ALA	0	0.011	0.011	35.239	0.002	0.002	0.000	0.000	0.000
220	A	251	PHE	0	-0.006	-0.013	36.190	0.000	0.000	0.000	0.000	0.000
221	A	252	GLN	0	-0.002	-0.004	37.848	0.000	0.000	0.000	0.000	0.000
222	A	253	LYS	1	0.880	0.944	39.875	0.011	0.011	0.000	0.000	0.000
223	A	254	LYS	1	0.947	0.992	41.249	0.001	0.001	0.000	0.000	0.000
224	A	255	GLY	0	-0.006	-0.003	43.650	0.001	0.001	0.000	0.000	0.000
225	A	256	ALA	0	-0.006	-0.018	46.749	-0.001	-0.001	0.000	0.000	0.000
226	A	257	NME	0	0.031	0.034	49.211	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:ACE )