FMO DATABASE

FMODB ID: Q893Y

Calculation Name: 2VH1-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VH1

Chain ID: A

ChEMBL ID:

UniProt ID: P06136

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2144596.96977
FMO2-HF: Nuclear repulsion	2062652.559331
FMO2-HF: Total energy	-81944.410439
FMO2-MP2: Total energy	-82183.48663

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:57:ACE )

Summations of interaction energy for fragment #1(A:57: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.
-1.918	0.894	0.809	-1.691	-1.932	-0.011

Interaction energy analysis for fragmet #1(A:57:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.024

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	59	LYS	1	0.923	0.974	3.869	0.997	1.709	-0.005	-0.316	-0.392	0.001
4	A	60	LEU	0	0.027	0.022	6.621	-0.096	-0.096	0.000	0.000	0.000	0.000
5	A	61	VAL	0	-0.044	-0.023	9.863	0.113	0.113	0.000	0.000	0.000	0.000
6	A	62	LEU	0	0.021	0.008	12.277	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	63	THR	0	-0.047	-0.043	15.905	0.026	0.026	0.000	0.000	0.000	0.000
8	A	64	GLY	0	0.026	0.017	18.719	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	65	GLU	-1	-0.912	-0.959	22.444	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	66	ARG	1	0.883	0.947	19.084	0.078	0.078	0.000	0.000	0.000	0.000
11	A	67	HIS	0	-0.030	-0.004	25.736	0.008	0.008	0.000	0.000	0.000	0.000
12	A	68	TYR	0	-0.003	-0.017	28.749	0.003	0.003	0.000	0.000	0.000	0.000
13	A	69	THR	0	-0.057	-0.027	22.618	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	70	ARG	1	0.865	0.916	24.068	0.059	0.059	0.000	0.000	0.000	0.000
15	A	71	ASN	0	0.028	-0.012	19.126	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	72	ASP	-1	-0.856	-0.934	19.808	-0.129	-0.129	0.000	0.000	0.000	0.000
17	A	73	ASP	-1	-0.739	-0.817	21.310	-0.104	-0.104	0.000	0.000	0.000	0.000
18	A	74	ILE	0	0.025	-0.001	16.839	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	75	ARG	1	0.924	0.964	13.698	0.147	0.147	0.000	0.000	0.000	0.000
20	A	76	GLN	0	0.004	-0.029	17.878	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	77	SER	0	-0.046	-0.010	19.800	0.004	0.004	0.000	0.000	0.000	0.000
22	A	78	ILE	0	-0.003	-0.013	13.669	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	79	LEU	0	-0.011	-0.008	15.846	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	80	ALA	0	-0.030	0.007	18.108	0.009	0.009	0.000	0.000	0.000	0.000
25	A	81	LEU	0	-0.055	-0.029	17.752	0.011	0.011	0.000	0.000	0.000	0.000
26	A	82	GLY	0	-0.007	0.007	17.514	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	83	GLU	-1	-0.901	-0.938	15.583	-0.198	-0.198	0.000	0.000	0.000	0.000
28	A	84	PRO	0	0.009	0.013	12.918	-0.084	-0.084	0.000	0.000	0.000	0.000
29	A	85	GLY	0	-0.009	-0.013	9.036	0.032	0.032	0.000	0.000	0.000	0.000
30	A	86	THR	0	0.011	0.002	9.296	-0.137	-0.137	0.000	0.000	0.000	0.000
31	A	87	PHE	0	0.005	-0.004	7.403	-0.074	-0.074	0.000	0.000	0.000	0.000
32	A	88	MET	0	0.020	0.028	5.901	0.211	0.211	0.000	0.000	0.000	0.000
33	A	89	THR	0	-0.092	-0.055	9.267	0.108	0.108	0.000	0.000	0.000	0.000
34	A	90	GLN	0	0.028	0.026	11.971	0.133	0.133	0.000	0.000	0.000	0.000
35	A	91	ASP	-1	-0.831	-0.917	14.776	-0.291	-0.291	0.000	0.000	0.000	0.000
36	A	92	VAL	0	-0.003	-0.016	14.880	0.010	0.010	0.000	0.000	0.000	0.000
37	A	93	ASN	0	0.034	0.013	17.336	0.023	0.023	0.000	0.000	0.000	0.000
38	A	94	ILE	0	0.021	0.022	20.123	0.020	0.020	0.000	0.000	0.000	0.000
39	A	95	ILE	0	-0.016	-0.018	14.816	0.008	0.008	0.000	0.000	0.000	0.000
40	A	96	GLN	0	-0.078	-0.036	19.260	0.005	0.005	0.000	0.000	0.000	0.000
41	A	97	THR	0	0.028	0.019	21.648	0.019	0.019	0.000	0.000	0.000	0.000
42	A	98	GLN	0	-0.024	-0.017	21.505	0.021	0.021	0.000	0.000	0.000	0.000
43	A	99	ILE	0	-0.016	-0.020	18.776	0.012	0.012	0.000	0.000	0.000	0.000
44	A	100	GLU	-1	-0.885	-0.944	23.208	-0.119	-0.119	0.000	0.000	0.000	0.000
45	A	101	GLN	0	-0.035	-0.020	26.485	0.013	0.013	0.000	0.000	0.000	0.000
46	A	102	ARG	1	0.880	0.957	23.704	0.147	0.147	0.000	0.000	0.000	0.000
47	A	103	LEU	0	-0.057	-0.030	23.275	0.007	0.007	0.000	0.000	0.000	0.000
48	A	104	PRO	0	0.085	0.056	27.613	0.000	0.000	0.000	0.000	0.000	0.000
49	A	105	TRP	0	-0.025	-0.026	26.710	0.006	0.006	0.000	0.000	0.000	0.000
50	A	106	ILE	0	-0.065	-0.037	24.666	0.003	0.003	0.000	0.000	0.000	0.000
51	A	107	LYS	1	0.966	0.993	27.999	0.061	0.061	0.000	0.000	0.000	0.000
52	A	108	GLN	0	-0.020	-0.015	25.800	0.006	0.006	0.000	0.000	0.000	0.000
53	A	109	VAL	0	0.019	0.012	20.854	0.000	0.000	0.000	0.000	0.000	0.000
54	A	110	SER	0	-0.074	-0.025	20.096	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	111	VAL	0	0.068	0.027	15.578	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	112	ARG	1	0.936	0.967	14.906	0.206	0.206	0.000	0.000	0.000	0.000
57	A	113	LYS	1	0.900	0.951	10.683	0.626	0.626	0.000	0.000	0.000	0.000
58	A	114	GLN	0	0.008	0.001	10.072	0.096	0.096	0.000	0.000	0.000	0.000
59	A	115	TRP	0	0.010	0.045	8.382	-0.166	-0.166	0.000	0.000	0.000	0.000
60	A	116	PRO	0	-0.017	-0.014	5.199	0.050	0.050	0.000	0.000	0.000	0.000
61	A	117	ASP	-1	-0.878	-0.963	2.925	-3.587	-1.457	0.814	-1.362	-1.583	-0.012
62	A	118	GLU	-1	-0.946	-0.983	4.876	-0.351	-0.381	0.000	-0.013	0.043	0.000
63	A	119	LEU	0	0.029	0.005	7.542	0.079	0.079	0.000	0.000	0.000	0.000
64	A	120	LYS	1	0.864	0.934	10.542	0.261	0.261	0.000	0.000	0.000	0.000
65	A	121	ILE	0	0.006	0.013	13.395	0.001	0.001	0.000	0.000	0.000	0.000
66	A	122	HIS	0	-0.007	0.010	16.437	0.019	0.019	0.000	0.000	0.000	0.000
67	A	123	LEU	0	-0.006	-0.006	19.513	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	124	VAL	0	0.022	-0.001	22.633	0.011	0.011	0.000	0.000	0.000	0.000
69	A	125	GLU	-1	-0.720	-0.841	26.281	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	126	TYR	0	-0.003	0.008	28.769	0.005	0.005	0.000	0.000	0.000	0.000
71	A	127	VAL	0	0.016	0.003	32.455	0.001	0.001	0.000	0.000	0.000	0.000
72	A	128	PRO	0	-0.056	-0.015	34.621	0.002	0.002	0.000	0.000	0.000	0.000
73	A	129	ILE	0	-0.040	-0.036	37.825	0.003	0.003	0.000	0.000	0.000	0.000
74	A	130	ALA	0	-0.028	-0.019	41.229	0.003	0.003	0.000	0.000	0.000	0.000
75	A	131	ARG	1	0.911	0.968	40.217	0.028	0.028	0.000	0.000	0.000	0.000
76	A	132	TRP	0	0.022	-0.001	42.346	0.002	0.002	0.000	0.000	0.000	0.000
77	A	133	ASN	0	0.038	0.019	43.822	0.000	0.000	0.000	0.000	0.000	0.000
78	A	134	ASP	-1	-0.885	-0.955	45.098	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	135	GLN	0	-0.054	-0.028	41.049	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	136	HIS	0	-0.001	0.015	39.196	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	137	MET	0	-0.067	-0.015	37.369	0.003	0.003	0.000	0.000	0.000	0.000
82	A	138	VAL	0	0.032	0.018	39.550	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	139	ASP	-1	-0.737	-0.851	36.268	-0.047	-0.047	0.000	0.000	0.000	0.000
84	A	140	ALA	0	-0.016	-0.006	38.766	0.002	0.002	0.000	0.000	0.000	0.000
85	A	141	GLU	-1	-0.900	-0.967	37.263	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	142	GLY	0	-0.066	-0.023	40.430	0.000	0.000	0.000	0.000	0.000	0.000
87	A	143	ASN	0	-0.090	-0.051	36.745	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	144	THR	0	0.016	0.003	38.742	0.002	0.002	0.000	0.000	0.000	0.000
89	A	145	PHE	0	-0.003	-0.005	33.874	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	146	SER	0	0.017	0.010	34.681	0.003	0.003	0.000	0.000	0.000	0.000
91	A	147	VAL	0	0.048	0.003	32.665	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	148	PRO	0	0.004	0.020	31.354	0.004	0.004	0.000	0.000	0.000	0.000
93	A	149	PRO	0	0.081	0.042	34.589	0.002	0.002	0.000	0.000	0.000	0.000
94	A	150	GLU	-1	-0.911	-0.977	33.964	-0.046	-0.046	0.000	0.000	0.000	0.000
95	A	151	ARG	1	0.715	0.850	27.102	0.074	0.074	0.000	0.000	0.000	0.000
96	A	152	THR	0	0.042	0.007	33.956	0.001	0.001	0.000	0.000	0.000	0.000
97	A	153	SER	0	-0.007	-0.001	36.809	0.002	0.002	0.000	0.000	0.000	0.000
98	A	154	LYS	1	0.934	0.967	38.791	0.020	0.020	0.000	0.000	0.000	0.000
99	A	155	GLN	0	0.048	0.040	36.296	0.000	0.000	0.000	0.000	0.000	0.000
100	A	156	VAL	0	-0.021	-0.018	40.662	0.000	0.000	0.000	0.000	0.000	0.000
101	A	157	LEU	0	-0.016	-0.004	39.674	0.000	0.000	0.000	0.000	0.000	0.000
102	A	158	PRO	0	0.014	0.023	44.249	0.001	0.001	0.000	0.000	0.000	0.000
103	A	159	MET	0	0.012	0.010	45.723	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	160	LEU	0	-0.031	-0.010	45.968	0.001	0.001	0.000	0.000	0.000	0.000
105	A	161	TYR	0	-0.038	-0.035	47.597	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	162	GLY	0	-0.005	-0.012	49.660	0.001	0.001	0.000	0.000	0.000	0.000
107	A	163	PRO	0	-0.068	-0.015	49.644	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	164	GLU	-1	-0.904	-0.958	44.515	-0.044	-0.044	0.000	0.000	0.000	0.000
109	A	165	GLY	0	0.078	0.047	45.637	0.001	0.001	0.000	0.000	0.000	0.000
110	A	166	SER	0	-0.064	-0.050	46.689	0.001	0.001	0.000	0.000	0.000	0.000
111	A	167	ALA	0	0.039	0.027	43.867	0.001	0.001	0.000	0.000	0.000	0.000
112	A	168	ASN	0	0.076	0.013	43.921	0.003	0.003	0.000	0.000	0.000	0.000
113	A	169	GLU	-1	-0.813	-0.862	46.266	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	170	VAL	0	-0.003	-0.017	48.668	0.002	0.002	0.000	0.000	0.000	0.000
115	A	171	LEU	0	0.006	0.018	43.523	0.002	0.002	0.000	0.000	0.000	0.000
116	A	172	GLN	0	0.009	-0.005	46.613	0.002	0.002	0.000	0.000	0.000	0.000
117	A	173	GLY	0	0.029	0.030	49.987	0.001	0.001	0.000	0.000	0.000	0.000
118	A	174	TYR	0	-0.005	-0.014	47.260	0.001	0.001	0.000	0.000	0.000	0.000
119	A	175	ARG	1	0.877	0.937	43.236	0.030	0.030	0.000	0.000	0.000	0.000
120	A	176	GLU	-1	-0.939	-0.963	50.508	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	177	MET	0	-0.039	-0.034	54.104	0.001	0.001	0.000	0.000	0.000	0.000
122	A	178	GLY	0	0.034	0.004	52.550	0.001	0.001	0.000	0.000	0.000	0.000
123	A	179	GLN	0	-0.049	-0.024	50.471	0.000	0.000	0.000	0.000	0.000	0.000
124	A	180	MET	0	-0.059	-0.014	54.355	0.001	0.001	0.000	0.000	0.000	0.000
125	A	181	LEU	0	0.000	-0.001	56.462	0.001	0.001	0.000	0.000	0.000	0.000
126	A	182	ALA	0	0.031	0.002	53.983	0.001	0.001	0.000	0.000	0.000	0.000
127	A	183	LYS	1	0.880	0.956	56.046	0.013	0.013	0.000	0.000	0.000	0.000
128	A	184	ASP	-1	-0.874	-0.929	58.539	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	185	ARG	1	0.931	0.951	58.123	0.011	0.011	0.000	0.000	0.000	0.000
130	A	186	PHE	0	-0.081	-0.025	57.636	0.000	0.000	0.000	0.000	0.000	0.000
131	A	187	THR	0	0.011	0.007	51.955	0.000	0.000	0.000	0.000	0.000	0.000
132	A	188	LEU	0	-0.038	-0.014	52.166	0.000	0.000	0.000	0.000	0.000	0.000
133	A	189	LYS	1	0.930	0.968	50.974	0.015	0.015	0.000	0.000	0.000	0.000
134	A	190	GLU	-1	-0.903	-0.959	50.415	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	191	ALA	0	-0.013	-0.013	51.516	0.001	0.001	0.000	0.000	0.000	0.000
136	A	192	ALA	0	0.016	0.019	51.747	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	193	MET	0	-0.013	0.016	52.802	0.001	0.001	0.000	0.000	0.000	0.000
138	A	194	THR	0	-0.129	-0.085	54.058	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	195	ALA	0	0.130	0.044	55.612	0.000	0.000	0.000	0.000	0.000	0.000
140	A	196	ARG	1	0.972	0.987	56.557	0.020	0.020	0.000	0.000	0.000	0.000
141	A	197	ARG	1	0.841	0.896	52.944	0.027	0.027	0.000	0.000	0.000	0.000
142	A	198	SER	0	-0.051	-0.029	58.718	0.001	0.001	0.000	0.000	0.000	0.000
143	A	199	TRP	0	0.062	0.029	52.737	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	200	GLN	0	-0.044	-0.030	57.499	0.002	0.002	0.000	0.000	0.000	0.000
145	A	201	LEU	0	0.013	0.011	55.557	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	202	THR	0	0.017	0.024	54.760	0.001	0.001	0.000	0.000	0.000	0.000
147	A	203	LEU	0	0.009	0.003	55.190	0.000	0.000	0.000	0.000	0.000	0.000
148	A	204	ASN	0	0.049	0.024	55.391	0.000	0.000	0.000	0.000	0.000	0.000
149	A	205	ASN	0	-0.026	-0.022	56.015	0.000	0.000	0.000	0.000	0.000	0.000
150	A	206	ASP	-1	-0.893	-0.939	57.111	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	207	ILE	0	-0.092	-0.044	58.940	0.000	0.000	0.000	0.000	0.000	0.000
152	A	208	LYS	1	0.979	1.001	57.899	0.017	0.017	0.000	0.000	0.000	0.000
153	A	209	LEU	0	0.011	0.002	60.356	0.001	0.001	0.000	0.000	0.000	0.000
154	A	210	ASN	0	-0.020	-0.026	61.105	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	211	LEU	0	0.058	0.027	59.800	0.001	0.001	0.000	0.000	0.000	0.000
156	A	212	GLY	0	0.019	0.015	62.725	0.000	0.000	0.000	0.000	0.000	0.000
157	A	213	ARG	1	0.914	0.948	61.959	0.019	0.019	0.000	0.000	0.000	0.000
158	A	214	GLY	0	-0.023	-0.007	63.445	0.000	0.000	0.000	0.000	0.000	0.000
159	A	215	ASP	-1	-0.842	-0.911	63.609	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	216	THR	0	-0.019	-0.024	59.599	0.001	0.001	0.000	0.000	0.000	0.000
161	A	217	MET	0	0.071	0.046	57.514	0.001	0.001	0.000	0.000	0.000	0.000
162	A	218	LYS	1	0.992	0.989	62.201	0.014	0.014	0.000	0.000	0.000	0.000
163	A	219	ARG	1	0.850	0.939	65.044	0.016	0.016	0.000	0.000	0.000	0.000
164	A	220	LEU	0	0.009	0.005	58.912	0.000	0.000	0.000	0.000	0.000	0.000
165	A	221	ALA	0	0.050	0.026	63.320	0.000	0.000	0.000	0.000	0.000	0.000
166	A	222	ARG	1	0.967	0.971	65.096	0.013	0.013	0.000	0.000	0.000	0.000
167	A	223	PHE	0	-0.017	-0.013	62.375	0.000	0.000	0.000	0.000	0.000	0.000
168	A	224	VAL	0	0.006	0.000	62.446	0.000	0.000	0.000	0.000	0.000	0.000
169	A	225	GLU	-1	-0.958	-0.960	65.348	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	226	LEU	0	-0.035	-0.027	68.863	0.000	0.000	0.000	0.000	0.000	0.000
171	A	227	TYR	0	-0.026	-0.004	64.674	0.000	0.000	0.000	0.000	0.000	0.000
172	A	228	PRO	0	-0.012	-0.009	67.432	0.000	0.000	0.000	0.000	0.000	0.000
173	A	229	VAL	0	0.047	0.009	69.283	0.000	0.000	0.000	0.000	0.000	0.000
174	A	230	LEU	0	0.021	0.014	70.318	0.000	0.000	0.000	0.000	0.000	0.000
175	A	231	GLN	0	-0.008	0.001	66.832	0.000	0.000	0.000	0.000	0.000	0.000
176	A	232	GLN	0	-0.008	-0.009	69.667	0.000	0.000	0.000	0.000	0.000	0.000
177	A	233	GLN	0	0.006	0.015	72.569	0.000	0.000	0.000	0.000	0.000	0.000
178	A	234	ALA	0	0.004	0.007	70.298	0.000	0.000	0.000	0.000	0.000	0.000
179	A	235	GLN	0	-0.028	-0.011	68.584	0.000	0.000	0.000	0.000	0.000	0.000
180	A	236	THR	0	-0.045	-0.030	71.835	0.000	0.000	0.000	0.000	0.000	0.000
181	A	237	ASP	-1	-0.912	-0.942	75.051	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	238	GLY	0	-0.035	-0.014	72.451	0.000	0.000	0.000	0.000	0.000	0.000
183	A	239	LYS	1	0.850	0.929	70.652	0.008	0.008	0.000	0.000	0.000	0.000
184	A	240	ARG	1	0.955	0.967	62.852	0.012	0.012	0.000	0.000	0.000	0.000
185	A	241	ILE	0	0.037	0.009	66.341	0.000	0.000	0.000	0.000	0.000	0.000
186	A	242	SER	0	-0.073	-0.039	64.279	0.000	0.000	0.000	0.000	0.000	0.000
187	A	243	TYR	0	0.012	0.007	63.621	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	244	VAL	0	0.027	0.011	65.048	0.001	0.001	0.000	0.000	0.000	0.000
189	A	245	ASP	-1	-0.779	-0.875	65.516	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	246	LEU	0	-0.024	-0.006	65.356	0.001	0.001	0.000	0.000	0.000	0.000
191	A	247	ARG	1	0.863	0.920	65.226	0.015	0.015	0.000	0.000	0.000	0.000
192	A	248	TYR	0	-0.042	-0.036	67.431	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	249	ASP	-1	-0.845	-0.911	70.742	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	250	SER	0	-0.109	-0.067	72.741	0.000	0.000	0.000	0.000	0.000	0.000
195	A	251	GLY	0	0.025	0.012	73.966	0.000	0.000	0.000	0.000	0.000	0.000
196	A	252	ALA	0	-0.012	-0.001	71.511	0.000	0.000	0.000	0.000	0.000	0.000
197	A	253	ALA	0	-0.011	0.014	71.141	0.000	0.000	0.000	0.000	0.000	0.000
198	A	254	VAL	0	0.022	-0.002	69.959	0.000	0.000	0.000	0.000	0.000	0.000
199	A	255	GLY	0	0.007	0.018	69.231	0.000	0.000	0.000	0.000	0.000	0.000
200	A	256	TRP	0	0.004	-0.001	68.691	0.000	0.000	0.000	0.000	0.000	0.000
201	A	257	ALA	0	-0.017	-0.012	66.726	0.000	0.000	0.000	0.000	0.000	0.000
202	A	258	PRO	0	0.023	0.003	68.166	0.000	0.000	0.000	0.000	0.000	0.000
203	A	259	LEU	0	-0.003	0.000	66.632	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	260	PRO	0	-0.035	-0.019	62.559	0.000	0.000	0.000	0.000	0.000	0.000
205	A	261	NME	0	0.045	0.041	65.011	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:57:ACE )