FMO DATABASE

FMODB ID: 53Z6Z

Calculation Name: 2Q12-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2Q12

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UKG1

Base Structure: X-ray

Registration Date: 2021-09-07

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:

Apendix: None

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. 1.20200129
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2505932.764212
FMO2-HF: Nuclear repulsion	2403834.177511
FMO2-HF: Total energy	-102098.586701
FMO2-MP2: Total energy	-102390.4464

3D Structure Molmil

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:12:ACE )

Summations of interaction energy for fragment #1(A:12: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.
-0.214	0.415	-0.004	-0.224	-0.401	0

Interaction energy analysis for fragmet #1(A:12:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.014

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	14	GLU	-1	-0.915	-0.941	3.853	0.101	0.730	-0.004	-0.224	-0.401
4	A	15	ASP	-1	-0.855	-0.932	6.589	-0.530	-0.530	0.000	0.000	0.000
5	A	16	SER	0	0.001	-0.005	9.346	-0.167	-0.167	0.000	0.000	0.000
6	A	17	PRO	0	-0.031	0.002	11.913	-0.006	-0.006	0.000	0.000	0.000
7	A	18	GLN	0	0.034	0.023	5.984	-0.591	-0.591	0.000	0.000	0.000
8	A	19	THR	0	-0.013	-0.031	8.410	-0.111	-0.111	0.000	0.000	0.000
9	A	20	ARG	1	0.951	0.961	9.235	0.473	0.473	0.000	0.000	0.000
10	A	21	SER	0	-0.036	-0.007	10.946	0.103	0.103	0.000	0.000	0.000
11	A	22	LEU	0	0.046	0.030	6.014	0.099	0.099	0.000	0.000	0.000
12	A	23	LEU	0	-0.030	-0.027	10.131	0.129	0.129	0.000	0.000	0.000
13	A	24	GLY	0	0.011	0.013	12.767	0.077	0.077	0.000	0.000	0.000
14	A	25	VAL	0	0.057	0.036	12.180	0.047	0.047	0.000	0.000	0.000
15	A	26	PHE	0	-0.018	-0.019	8.974	0.057	0.057	0.000	0.000	0.000
16	A	27	GLU	-1	-0.859	-0.880	14.065	-0.164	-0.164	0.000	0.000	0.000
17	A	28	GLU	-1	-0.928	-0.970	17.349	-0.176	-0.176	0.000	0.000	0.000
18	A	29	ASP	-1	-0.848	-0.903	16.085	-0.074	-0.074	0.000	0.000	0.000
19	A	30	ALA	0	-0.008	-0.014	17.877	0.029	0.029	0.000	0.000	0.000
20	A	31	THR	0	-0.040	-0.010	19.646	0.023	0.023	0.000	0.000	0.000
21	A	32	ALA	0	-0.012	-0.008	21.426	0.015	0.015	0.000	0.000	0.000
22	A	33	ILE	0	-0.039	-0.021	18.489	0.018	0.018	0.000	0.000	0.000
23	A	34	SER	0	0.003	-0.003	22.755	0.015	0.015	0.000	0.000	0.000
24	A	35	ASN	0	0.029	0.010	25.427	0.008	0.008	0.000	0.000	0.000
25	A	36	TYR	0	0.009	0.018	25.942	0.006	0.006	0.000	0.000	0.000
26	A	37	MET	0	-0.007	-0.007	24.826	0.007	0.007	0.000	0.000	0.000
27	A	38	ASN	0	-0.003	0.005	27.921	0.008	0.008	0.000	0.000	0.000
28	A	39	GLN	0	-0.013	-0.006	30.708	0.002	0.002	0.000	0.000	0.000
29	A	40	LEU	0	-0.001	-0.010	29.146	0.003	0.003	0.000	0.000	0.000
30	A	41	TYR	0	0.052	0.019	31.703	0.003	0.003	0.000	0.000	0.000
31	A	42	GLN	0	-0.016	-0.011	33.346	0.000	0.000	0.000	0.000	0.000
32	A	43	ALA	0	-0.041	-0.012	35.674	0.002	0.002	0.000	0.000	0.000
33	A	44	MET	0	0.003	0.001	32.171	0.002	0.002	0.000	0.000	0.000
34	A	45	HIS	0	0.011	-0.001	37.105	0.001	0.001	0.000	0.000	0.000
35	A	46	ARG	1	0.932	0.963	39.075	0.014	0.014	0.000	0.000	0.000
36	A	47	ILE	0	-0.037	-0.002	38.706	0.001	0.001	0.000	0.000	0.000
37	A	48	TYR	0	0.000	-0.006	40.236	0.002	0.002	0.000	0.000	0.000
38	A	49	ASP	-1	-0.844	-0.929	42.217	-0.010	-0.010	0.000	0.000	0.000
39	A	50	ALA	0	-0.014	-0.007	45.005	0.001	0.001	0.000	0.000	0.000
40	A	51	GLN	0	0.012	0.011	45.021	0.001	0.001	0.000	0.000	0.000
41	A	52	ASN	0	0.054	0.018	44.445	0.002	0.002	0.000	0.000	0.000
42	A	53	GLU	-1	-0.941	-0.968	48.120	-0.005	-0.005	0.000	0.000	0.000
43	A	54	LEU	0	-0.016	-0.005	50.052	0.000	0.000	0.000	0.000	0.000
44	A	55	SER	0	0.009	0.012	49.626	0.001	0.001	0.000	0.000	0.000
45	A	56	ALA	0	-0.017	-0.004	52.215	0.000	0.000	0.000	0.000	0.000
46	A	57	ALA	0	0.028	0.011	54.383	0.000	0.000	0.000	0.000	0.000
47	A	58	THR	0	-0.033	-0.031	54.612	0.000	0.000	0.000	0.000	0.000
48	A	59	HIS	0	-0.007	-0.001	56.325	0.000	0.000	0.000	0.000	0.000
49	A	60	LEU	0	-0.017	-0.009	58.139	0.000	0.000	0.000	0.000	0.000
50	A	61	THR	0	0.011	0.004	60.132	0.000	0.000	0.000	0.000	0.000
51	A	62	SER	0	-0.017	-0.013	61.169	0.000	0.000	0.000	0.000	0.000
52	A	63	LYS	1	0.951	0.964	62.386	0.001	0.001	0.000	0.000	0.000
53	A	64	LEU	0	0.026	-0.002	64.226	0.000	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.042	-0.005	64.940	0.000	0.000	0.000	0.000	0.000
55	A	66	LYS	1	0.912	0.958	64.378	-0.002	-0.002	0.000	0.000	0.000
56	A	67	GLU	-1	-0.991	-0.990	68.318	-0.001	-0.001	0.000	0.000	0.000
57	A	68	TYR	0	0.023	0.018	70.703	0.000	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.895	-0.952	72.686	0.001	0.001	0.000	0.000	0.000
59	A	70	LYS	1	0.881	0.944	70.742	0.000	0.000	0.000	0.000	0.000
60	A	71	GLN	0	-0.086	-0.025	72.817	-0.001	-0.001	0.000	0.000	0.000
61	A	72	ARG	1	0.927	0.957	76.914	0.001	0.001	0.000	0.000	0.000
62	A	73	PHE	0	0.036	0.012	76.330	0.000	0.000	0.000	0.000	0.000
63	A	74	PRO	0	-0.048	-0.036	82.280	0.000	0.000	0.000	0.000	0.000
64	A	75	LEU	0	-0.001	0.028	86.115	0.000	0.000	0.000	0.000	0.000
65	A	76	GLY	0	-0.026	-0.030	84.191	0.000	0.000	0.000	0.000	0.000
66	A	77	GLY	0	-0.003	-0.003	80.565	0.000	0.000	0.000	0.000	0.000
67	A	78	ASP	-1	-0.948	-0.978	79.611	0.001	0.001	0.000	0.000	0.000
68	A	79	ASP	-1	-0.892	-0.934	81.471	0.002	0.002	0.000	0.000	0.000
69	A	80	GLU	-1	-0.946	-0.987	79.647	0.001	0.001	0.000	0.000	0.000
70	A	81	VAL	0	0.015	0.009	78.185	0.000	0.000	0.000	0.000	0.000
71	A	82	MET	0	0.025	0.020	75.100	0.000	0.000	0.000	0.000	0.000
72	A	83	SER	0	0.080	0.021	74.545	0.000	0.000	0.000	0.000	0.000
73	A	84	SER	0	-0.017	0.008	73.539	0.000	0.000	0.000	0.000	0.000
74	A	85	THR	0	-0.007	-0.004	71.758	0.000	0.000	0.000	0.000	0.000
75	A	86	LEU	0	0.012	-0.007	69.970	0.000	0.000	0.000	0.000	0.000
76	A	87	GLN	0	0.014	0.011	68.430	0.000	0.000	0.000	0.000	0.000
77	A	88	GLN	0	0.009	0.015	68.015	0.001	0.001	0.000	0.000	0.000
78	A	89	PHE	0	0.034	0.012	65.183	0.000	0.000	0.000	0.000	0.000
79	A	90	SER	0	-0.065	-0.040	64.249	0.000	0.000	0.000	0.000	0.000
80	A	91	LYS	1	0.938	0.974	63.431	-0.006	-0.006	0.000	0.000	0.000
81	A	92	VAL	0	0.075	0.045	60.815	0.000	0.000	0.000	0.000	0.000
82	A	93	ILE	0	-0.004	-0.010	59.591	0.000	0.000	0.000	0.000	0.000
83	A	94	ASP	-1	-0.976	-0.979	58.698	0.003	0.003	0.000	0.000	0.000
84	A	95	GLU	-1	-0.901	-0.950	57.737	0.007	0.007	0.000	0.000	0.000
85	A	96	LEU	0	0.018	0.011	55.258	0.000	0.000	0.000	0.000	0.000
86	A	97	SER	0	0.014	-0.009	54.024	0.000	0.000	0.000	0.000	0.000
87	A	98	SER	0	-0.106	-0.041	53.453	0.000	0.000	0.000	0.000	0.000
88	A	99	CYS	0	-0.001	0.010	51.018	0.001	0.001	0.000	0.000	0.000
89	A	100	HIS	0	-0.028	-0.029	49.431	0.000	0.000	0.000	0.000	0.000
90	A	101	ALA	0	0.035	0.028	48.769	0.000	0.000	0.000	0.000	0.000
91	A	102	VAL	0	-0.014	-0.013	46.701	0.000	0.000	0.000	0.000	0.000
92	A	103	LEU	0	-0.013	0.000	43.393	0.000	0.000	0.000	0.000	0.000
93	A	104	SER	0	0.024	-0.007	43.881	0.000	0.000	0.000	0.000	0.000
94	A	105	THR	0	-0.025	-0.007	43.604	-0.001	-0.001	0.000	0.000	0.000
95	A	106	GLN	0	-0.016	-0.006	40.903	0.000	0.000	0.000	0.000	0.000
96	A	107	LEU	0	-0.019	-0.009	39.521	0.000	0.000	0.000	0.000	0.000
97	A	108	ALA	0	0.004	0.016	38.763	-0.001	-0.001	0.000	0.000	0.000
98	A	109	ASP	-1	-0.905	-0.958	37.860	0.004	0.004	0.000	0.000	0.000
99	A	110	ALA	0	-0.048	-0.030	35.433	0.001	0.001	0.000	0.000	0.000
100	A	111	MET	0	-0.050	-0.014	34.405	0.001	0.001	0.000	0.000	0.000
101	A	112	MET	0	0.007	0.009	34.063	-0.002	-0.002	0.000	0.000	0.000
102	A	113	PHE	0	0.028	0.034	31.528	-0.003	-0.003	0.000	0.000	0.000
103	A	114	PRO	0	0.040	0.029	29.929	-0.003	-0.003	0.000	0.000	0.000
104	A	115	ILE	0	-0.001	-0.002	28.900	-0.004	-0.004	0.000	0.000	0.000
105	A	116	THR	0	-0.010	-0.022	30.400	-0.006	-0.006	0.000	0.000	0.000
106	A	117	GLN	0	-0.038	-0.014	27.788	-0.005	-0.005	0.000	0.000	0.000
107	A	118	PHE	0	0.024	0.004	22.223	-0.005	-0.005	0.000	0.000	0.000
108	A	119	LYS	1	0.879	0.936	26.431	0.029	0.029	0.000	0.000	0.000
109	A	120	GLU	-1	-0.895	-0.962	28.636	-0.039	-0.039	0.000	0.000	0.000
110	A	121	ARG	1	0.774	0.853	24.764	0.012	0.012	0.000	0.000	0.000
111	A	122	ASP	-1	-0.759	-0.853	22.674	-0.030	-0.030	0.000	0.000	0.000
112	A	123	LEU	0	0.015	0.014	23.306	-0.012	-0.012	0.000	0.000	0.000
113	A	124	LYS	1	0.984	1.009	24.930	0.041	0.041	0.000	0.000	0.000
114	A	125	GLU	-1	-0.962	-0.982	21.506	-0.070	-0.070	0.000	0.000	0.000
115	A	126	ILE	0	0.002	0.000	18.794	-0.013	-0.013	0.000	0.000	0.000
116	A	127	LEU	0	0.013	0.012	21.900	-0.014	-0.014	0.000	0.000	0.000
117	A	128	THR	0	-0.037	-0.026	24.810	-0.003	-0.003	0.000	0.000	0.000
118	A	129	LEU	0	-0.047	-0.023	19.151	-0.006	-0.006	0.000	0.000	0.000
119	A	130	LYS	1	0.925	0.972	21.080	0.154	0.154	0.000	0.000	0.000
120	A	131	GLU	-1	-0.904	-0.965	22.054	-0.128	-0.128	0.000	0.000	0.000
121	A	132	VAL	0	-0.039	-0.011	22.812	-0.001	-0.001	0.000	0.000	0.000
122	A	133	PHE	0	0.008	-0.006	17.960	-0.011	-0.011	0.000	0.000	0.000
123	A	134	GLN	0	0.014	0.021	21.788	-0.016	-0.016	0.000	0.000	0.000
124	A	135	ILE	0	0.021	0.010	24.297	0.003	0.003	0.000	0.000	0.000
125	A	136	ALA	0	-0.041	-0.013	22.642	0.004	0.004	0.000	0.000	0.000
126	A	137	SER	0	-0.069	-0.054	21.796	-0.011	-0.011	0.000	0.000	0.000
127	A	138	ASN	0	0.057	0.031	23.826	-0.004	-0.004	0.000	0.000	0.000
128	A	139	ASP	-1	-0.915	-0.952	27.141	-0.098	-0.098	0.000	0.000	0.000
129	A	140	HIS	0	-0.115	-0.075	23.214	-0.007	-0.007	0.000	0.000	0.000
130	A	141	ASP	-1	-0.881	-0.935	25.405	-0.158	-0.158	0.000	0.000	0.000
131	A	142	ALA	0	-0.026	-0.011	27.522	0.009	0.009	0.000	0.000	0.000
132	A	143	ALA	0	-0.015	0.001	28.141	0.008	0.008	0.000	0.000	0.000
133	A	144	ILE	0	0.012	0.000	25.459	0.008	0.008	0.000	0.000	0.000
134	A	145	ASN	0	0.008	-0.007	29.028	0.003	0.003	0.000	0.000	0.000
135	A	146	ARG	1	0.854	0.937	32.205	0.077	0.077	0.000	0.000	0.000
136	A	147	TYR	0	0.059	0.020	31.048	0.006	0.006	0.000	0.000	0.000
137	A	148	SER	0	-0.038	-0.008	32.491	0.007	0.007	0.000	0.000	0.000
138	A	149	ARG	1	0.957	0.979	33.983	0.076	0.076	0.000	0.000	0.000
139	A	150	LEU	0	-0.048	-0.037	36.636	0.005	0.005	0.000	0.000	0.000
140	A	151	SER	0	-0.058	-0.030	34.927	0.004	0.004	0.000	0.000	0.000
141	A	152	LYS	1	0.934	0.980	36.599	0.078	0.078	0.000	0.000	0.000
142	A	153	LYS	1	0.895	0.960	40.135	0.054	0.054	0.000	0.000	0.000
143	A	154	ARG	1	0.984	0.997	41.956	0.037	0.037	0.000	0.000	0.000
144	A	155	GLU	-1	-0.875	-0.952	41.589	-0.047	-0.047	0.000	0.000	0.000
145	A	156	ASN	0	-0.012	-0.015	43.220	-0.001	-0.001	0.000	0.000	0.000
146	A	157	ASP	-1	-0.852	-0.938	40.269	-0.048	-0.048	0.000	0.000	0.000
147	A	158	LYS	1	0.949	0.979	39.128	0.040	0.040	0.000	0.000	0.000
148	A	159	VAL	0	0.081	0.037	38.700	-0.002	-0.002	0.000	0.000	0.000
149	A	160	LYS	1	0.905	0.957	36.876	0.048	0.048	0.000	0.000	0.000
150	A	161	TYR	0	-0.020	-0.019	34.924	-0.005	-0.005	0.000	0.000	0.000
151	A	162	GLU	-1	-0.865	-0.917	33.760	-0.063	-0.063	0.000	0.000	0.000
152	A	163	VAL	0	-0.017	0.003	33.195	-0.005	-0.005	0.000	0.000	0.000
153	A	164	THR	0	-0.032	-0.029	29.624	-0.008	-0.008	0.000	0.000	0.000
154	A	165	GLU	-1	-0.913	-0.959	29.089	-0.076	-0.076	0.000	0.000	0.000
155	A	166	ASP	-1	-0.869	-0.936	28.781	-0.087	-0.087	0.000	0.000	0.000
156	A	167	VAL	0	-0.042	-0.007	25.655	-0.010	-0.010	0.000	0.000	0.000
157	A	168	TYR	0	-0.032	-0.018	24.453	-0.013	-0.013	0.000	0.000	0.000
158	A	169	THR	0	-0.006	-0.008	23.911	-0.013	-0.013	0.000	0.000	0.000
159	A	170	SER	0	0.031	0.017	24.685	-0.012	-0.012	0.000	0.000	0.000
160	A	171	ARG	1	0.942	0.977	16.408	0.281	0.281	0.000	0.000	0.000
161	A	172	LYS	1	0.956	0.981	19.700	0.103	0.103	0.000	0.000	0.000
162	A	173	LYS	1	1.001	1.005	19.941	0.094	0.094	0.000	0.000	0.000
163	A	174	GLN	0	0.036	0.015	19.323	-0.035	-0.035	0.000	0.000	0.000
164	A	175	HIS	0	-0.027	-0.009	12.392	-0.006	-0.006	0.000	0.000	0.000
165	A	176	GLN	0	0.013	-0.014	15.952	-0.019	-0.019	0.000	0.000	0.000
166	A	177	THR	0	-0.007	-0.003	17.468	-0.002	-0.002	0.000	0.000	0.000
167	A	178	MET	0	-0.001	0.015	12.534	0.000	0.000	0.000	0.000	0.000
168	A	179	MET	0	-0.018	-0.010	9.512	-0.038	-0.038	0.000	0.000	0.000
169	A	180	HIS	0	0.000	-0.001	14.002	0.013	0.013	0.000	0.000	0.000
170	A	181	TYR	0	-0.035	-0.056	16.601	0.019	0.019	0.000	0.000	0.000
171	A	182	PHE	0	0.054	0.015	7.947	0.015	0.015	0.000	0.000	0.000
172	A	183	CYS	0	-0.042	-0.006	12.352	0.033	0.033	0.000	0.000	0.000
173	A	184	ALA	0	0.051	0.023	13.322	0.033	0.033	0.000	0.000	0.000
174	A	185	LEU	0	0.006	-0.011	14.297	0.024	0.024	0.000	0.000	0.000
175	A	186	ASN	0	-0.007	0.000	10.119	0.014	0.014	0.000	0.000	0.000
176	A	187	THR	0	-0.024	-0.023	12.570	0.063	0.063	0.000	0.000	0.000
177	A	188	LEU	0	-0.019	-0.009	15.389	0.027	0.027	0.000	0.000	0.000
178	A	189	GLN	0	-0.036	-0.038	13.011	0.038	0.038	0.000	0.000	0.000
179	A	190	TYR	0	-0.061	-0.027	12.098	0.026	0.026	0.000	0.000	0.000
180	A	191	LYS	1	0.872	0.931	17.560	0.023	0.023	0.000	0.000	0.000
181	A	192	LYS	1	1.006	1.021	19.490	0.033	0.033	0.000	0.000	0.000
182	A	193	LYS	1	0.918	0.960	16.440	-0.076	-0.076	0.000	0.000	0.000
183	A	194	ILE	0	0.036	0.011	21.044	0.002	0.002	0.000	0.000	0.000
184	A	195	ALA	0	0.029	0.013	23.811	0.000	0.000	0.000	0.000	0.000
185	A	196	LEU	0	-0.023	-0.012	23.602	-0.003	-0.003	0.000	0.000	0.000
186	A	197	LEU	0	-0.040	-0.026	24.414	0.001	0.001	0.000	0.000	0.000
187	A	198	GLU	-1	-0.925	-0.961	27.410	0.025	0.025	0.000	0.000	0.000
188	A	199	PRO	0	0.001	0.016	29.124	0.000	0.000	0.000	0.000	0.000
189	A	200	LEU	0	-0.009	-0.003	29.807	-0.001	-0.001	0.000	0.000	0.000
190	A	201	LEU	0	-0.005	0.011	31.028	0.001	0.001	0.000	0.000	0.000
191	A	202	GLY	0	0.016	-0.004	33.336	0.000	0.000	0.000	0.000	0.000
192	A	203	TYR	0	-0.009	-0.016	35.533	0.000	0.000	0.000	0.000	0.000
193	A	204	MET	0	-0.005	-0.014	36.079	-0.001	-0.001	0.000	0.000	0.000
194	A	205	GLN	0	-0.019	-0.017	35.550	0.003	0.003	0.000	0.000	0.000
195	A	206	ALA	0	0.014	0.013	39.159	0.000	0.000	0.000	0.000	0.000
196	A	207	GLN	0	0.023	0.005	41.185	-0.001	-0.001	0.000	0.000	0.000
197	A	208	ILE	0	-0.048	-0.012	39.995	0.000	0.000	0.000	0.000	0.000
198	A	209	SER	0	0.007	0.000	43.659	0.000	0.000	0.000	0.000	0.000
199	A	210	PHE	0	-0.014	0.006	45.586	0.000	0.000	0.000	0.000	0.000
200	A	211	PHE	0	-0.002	-0.011	45.482	0.000	0.000	0.000	0.000	0.000
201	A	212	LYS	1	0.900	0.960	46.639	-0.017	-0.017	0.000	0.000	0.000
202	A	213	MET	0	0.033	0.019	49.650	0.000	0.000	0.000	0.000	0.000
203	A	214	GLY	0	0.033	0.003	51.266	-0.001	-0.001	0.000	0.000	0.000
204	A	215	SER	0	-0.043	-0.027	52.382	0.000	0.000	0.000	0.000	0.000
205	A	216	GLU	-1	-0.963	-0.985	52.197	0.014	0.014	0.000	0.000	0.000
206	A	217	ASN	0	-0.075	-0.032	55.609	0.000	0.000	0.000	0.000	0.000
207	A	218	LEU	0	-0.035	0.001	56.248	-0.001	-0.001	0.000	0.000	0.000
208	A	219	ASN	0	0.024	0.011	59.258	0.000	0.000	0.000	0.000	0.000
209	A	220	GLU	-1	-0.860	-0.952	61.639	0.007	0.007	0.000	0.000	0.000
210	A	221	GLN	0	-0.014	0.004	64.782	0.000	0.000	0.000	0.000	0.000
211	A	222	LEU	0	0.002	0.000	61.729	-0.001	-0.001	0.000	0.000	0.000
212	A	223	GLU	-1	-0.892	-0.954	62.363	0.006	0.006	0.000	0.000	0.000
213	A	224	GLU	-1	-0.980	-0.981	66.039	0.005	0.005	0.000	0.000	0.000
214	A	225	PHE	0	-0.022	-0.016	67.448	0.000	0.000	0.000	0.000	0.000
215	A	226	LEU	0	-0.008	-0.009	63.934	-0.001	-0.001	0.000	0.000	0.000
216	A	227	ALA	0	0.016	0.014	68.542	0.000	0.000	0.000	0.000	0.000
217	A	228	ASN	0	0.008	0.001	70.853	0.000	0.000	0.000	0.000	0.000
218	A	229	ILE	0	-0.023	-0.001	70.246	0.000	0.000	0.000	0.000	0.000
219	A	230	GLY	0	-0.002	0.003	71.641	0.000	0.000	0.000	0.000	0.000
220	A	231	THR	0	-0.039	-0.024	72.590	0.000	0.000	0.000	0.000	0.000
221	A	232	SER	0	-0.023	-0.026	75.756	0.000	0.000	0.000	0.000	0.000
222	A	233	VAL	0	0.008	0.006	72.746	0.000	0.000	0.000	0.000	0.000
223	A	234	GLN	0	-0.064	-0.041	74.587	0.000	0.000	0.000	0.000	0.000
224	A	235	ASN	0	0.000	-0.003	77.998	0.000	0.000	0.000	0.000	0.000
225	A	236	VAL	0	0.056	0.041	78.736	0.000	0.000	0.000	0.000	0.000
226	A	237	ARG	1	0.898	0.952	73.953	0.000	0.000	0.000	0.000	0.000
227	A	238	ARG	1	0.960	0.979	80.116	-0.002	-0.002	0.000	0.000	0.000
228	A	239	GLU	-1	-0.939	-0.962	83.825	0.001	0.001	0.000	0.000	0.000
229	A	240	MET	0	-0.043	-0.016	81.359	0.000	0.000	0.000	0.000	0.000
230	A	241	ASP	-1	-0.926	-0.970	83.746	0.000	0.000	0.000	0.000	0.000
231	A	242	SER	0	-0.026	-0.014	86.232	0.000	0.000	0.000	0.000	0.000
232	A	243	ASP	-1	-0.895	-0.959	88.221	0.000	0.000	0.000	0.000	0.000
233	A	244	ILE	0	-0.073	-0.024	84.920	0.000	0.000	0.000	0.000	0.000
234	A	245	GLU	-1	-0.937	-0.965	89.497	0.000	0.000	0.000	0.000	0.000
235	A	246	THR	0	-0.010	0.001	92.557	0.000	0.000	0.000	0.000	0.000
236	A	247	MET	0	-0.018	-0.004	90.860	0.000	0.000	0.000	0.000	0.000
237	A	248	GLN	0	-0.013	-0.027	90.991	0.000	0.000	0.000	0.000	0.000
238	A	249	GLN	0	-0.016	0.008	94.732	0.000	0.000	0.000	0.000	0.000
239	A	250	THR	0	-0.026	-0.024	96.313	0.000	0.000	0.000	0.000	0.000
240	A	251	ILE	0	-0.063	-0.035	93.154	0.000	0.000	0.000	0.000	0.000
241	A	252	GLU	-1	-0.933	-0.960	97.740	-0.001	-0.001	0.000	0.000	0.000
242	A	253	ASP	-1	-0.913	-0.952	100.648	-0.001	-0.001	0.000	0.000	0.000
243	A	254	LEU	0	-0.062	-0.056	98.494	0.000	0.000	0.000	0.000	0.000
244	A	255	GLU	-1	-0.945	-0.971	100.159	-0.002	-0.002	0.000	0.000	0.000
245	A	256	VAL	0	-0.049	-0.007	102.632	0.000	0.000	0.000	0.000	0.000
246	A	257	ALA	0	-0.063	-0.040	105.037	0.000	0.000	0.000	0.000	0.000
247	A	258	SER	0	-0.121	-0.044	103.335	0.000	0.000	0.000	0.000	0.000
248	A	259	ASP	-1	-0.977	-0.969	105.458	-0.002	-0.002	0.000	0.000	0.000
249	A	260	NME	0	-0.034	-0.025	108.240	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ACE )