FMO DATABASE

FMODB ID: YY882

Calculation Name: 2X9Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X9Q

Chain ID: A

ChEMBL ID:

UniProt ID: P9WPF9

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	236
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2960247.267469
FMO2-HF: Nuclear repulsion	2867095.927418
FMO2-HF: Total energy	-93151.34005
FMO2-MP2: Total energy	-93420.773714

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:49:DPN)

Summations of interaction energy for fragment #1(A:49:DPN)

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.
-5.753	-2.545	1.589	-1.748	-3.051	-0.008

Interaction energy analysis for fragmet #1(A:49:DPN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.015

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	51	LEU	0	0.073	0.035	2.555	-4.703	-1.910	1.585	-1.694	-2.685	-0.008
4	A	52	GLY	0	-0.020	0.007	5.320	0.057	0.203	-0.001	-0.007	-0.138	0.000
5	A	53	ARG	1	0.939	0.945	5.936	0.159	0.159	0.000	0.000	0.000	0.000
6	A	54	ARG	1	0.864	0.913	8.175	0.052	0.052	0.000	0.000	0.000	0.000
7	A	55	ILE	0	-0.016	-0.007	3.547	-0.248	0.021	0.005	-0.047	-0.228	0.000
8	A	56	PRO	0	0.017	0.035	7.923	0.049	0.049	0.000	0.000	0.000	0.000
9	A	57	GLU	-1	-0.946	-0.971	9.897	0.721	0.721	0.000	0.000	0.000	0.000
10	A	58	ALA	0	-0.058	-0.045	11.718	-0.062	-0.062	0.000	0.000	0.000	0.000
11	A	59	THR	0	0.004	0.009	14.082	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	60	ALA	0	0.033	0.013	17.806	0.013	0.013	0.000	0.000	0.000	0.000
13	A	61	GLN	0	0.061	0.044	20.414	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	62	GLU	-1	-0.855	-0.934	22.929	0.166	0.166	0.000	0.000	0.000	0.000
15	A	63	GLY	0	0.002	0.003	23.924	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	64	PHE	0	-0.065	-0.030	19.268	0.007	0.007	0.000	0.000	0.000	0.000
17	A	65	LEU	0	0.024	0.024	15.462	0.006	0.006	0.000	0.000	0.000	0.000
18	A	66	VAL	0	-0.007	-0.008	16.033	0.033	0.033	0.000	0.000	0.000	0.000
19	A	67	ARG	1	0.965	0.979	6.987	-1.649	-1.649	0.000	0.000	0.000	0.000
20	A	68	PRO	0	0.023	0.019	11.990	0.053	0.053	0.000	0.000	0.000	0.000
21	A	69	PHE	0	0.001	-0.001	6.171	0.156	0.156	0.000	0.000	0.000	0.000
22	A	70	THR	0	-0.012	-0.055	9.654	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	71	GLN	0	0.074	0.022	11.631	0.048	0.048	0.000	0.000	0.000	0.000
24	A	72	GLN	0	0.028	0.013	13.846	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	73	CYM	-1	-0.784	-0.783	14.332	0.111	0.111	0.000	0.000	0.000	0.000
26	A	74	GLN	0	0.001	-0.017	15.370	0.057	0.057	0.000	0.000	0.000	0.000
27	A	75	ILE	0	-0.039	-0.010	17.103	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	76	ILE	0	0.016	0.007	19.049	0.001	0.001	0.000	0.000	0.000	0.000
29	A	77	HIS	0	-0.076	-0.039	18.586	0.013	0.013	0.000	0.000	0.000	0.000
30	A	78	THR	0	-0.065	-0.036	20.654	0.001	0.001	0.000	0.000	0.000	0.000
31	A	79	GLU	-1	-0.942	-0.963	23.178	0.034	0.034	0.000	0.000	0.000	0.000
32	A	80	GLY	0	0.003	0.027	24.357	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	81	ASP	-1	-0.785	-0.868	25.880	0.041	0.041	0.000	0.000	0.000	0.000
34	A	82	HIS	0	-0.038	-0.047	25.199	0.000	0.000	0.000	0.000	0.000	0.000
35	A	83	ALA	0	0.039	0.033	21.841	0.009	0.009	0.000	0.000	0.000	0.000
36	A	84	VAL	0	-0.004	0.005	21.028	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	85	ILE	0	0.005	0.013	20.459	0.020	0.020	0.000	0.000	0.000	0.000
38	A	86	GLY	0	0.057	0.032	19.924	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	87	VAL	0	-0.049	-0.039	20.658	0.017	0.017	0.000	0.000	0.000	0.000
40	A	88	SER	0	0.042	0.036	19.968	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	89	PRO	0	0.031	0.013	22.315	0.008	0.008	0.000	0.000	0.000	0.000
42	A	90	GLY	0	-0.039	-0.032	24.302	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	91	ASN	0	0.027	0.029	18.653	0.008	0.008	0.000	0.000	0.000	0.000
44	A	92	SER	0	-0.019	-0.030	23.071	0.006	0.006	0.000	0.000	0.000	0.000
45	A	93	TYR	0	0.074	0.043	18.710	0.007	0.007	0.000	0.000	0.000	0.000
46	A	94	PHE	0	0.035	0.021	19.262	0.005	0.005	0.000	0.000	0.000	0.000
47	A	95	SER	0	-0.045	-0.019	24.196	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	96	ARG	1	0.994	0.974	27.257	-0.065	-0.065	0.000	0.000	0.000	0.000
49	A	97	GLN	0	-0.016	-0.004	28.351	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	98	ARG	1	0.948	0.990	21.554	-0.178	-0.178	0.000	0.000	0.000	0.000
51	A	99	LEU	0	0.005	-0.007	24.941	0.006	0.006	0.000	0.000	0.000	0.000
52	A	100	ARG	1	0.942	0.969	26.641	-0.083	-0.083	0.000	0.000	0.000	0.000
53	A	101	ASP	-1	-0.818	-0.898	25.554	0.134	0.134	0.000	0.000	0.000	0.000
54	A	102	LEU	0	-0.027	-0.018	20.534	0.003	0.003	0.000	0.000	0.000	0.000
55	A	103	GLY	0	0.035	0.017	24.607	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	104	LEU	0	-0.046	-0.024	27.699	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	105	TRP	0	-0.010	0.003	19.930	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	106	GLY	0	0.048	0.003	24.921	0.000	0.000	0.000	0.000	0.000	0.000
59	A	107	LEU	0	-0.038	-0.028	25.796	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	108	THR	0	-0.051	-0.027	27.633	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	109	ASN	0	-0.125	-0.075	24.434	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	110	PHE	0	-0.002	0.016	21.173	0.006	0.006	0.000	0.000	0.000	0.000
63	A	111	ASP	-1	-0.860	-0.917	27.232	0.055	0.055	0.000	0.000	0.000	0.000
64	A	112	ARG	1	0.823	0.920	28.855	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	113	VAL	0	0.014	0.005	25.334	0.007	0.007	0.000	0.000	0.000	0.000
66	A	114	ASP	-1	-0.768	-0.851	26.021	0.039	0.039	0.000	0.000	0.000	0.000
67	A	115	PHE	0	-0.012	-0.006	24.966	0.008	0.008	0.000	0.000	0.000	0.000
68	A	116	VAL	0	0.012	0.000	23.890	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	117	TYR	0	-0.033	-0.012	23.967	0.004	0.004	0.000	0.000	0.000	0.000
70	A	118	THR	0	-0.016	-0.022	21.794	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	119	ASP	-1	-0.844	-0.912	24.911	0.016	0.016	0.000	0.000	0.000	0.000
72	A	120	VAL	0	0.010	0.011	25.476	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	121	HIS	0	0.072	0.034	24.770	0.002	0.002	0.000	0.000	0.000	0.000
74	A	122	VAL	0	0.004	0.022	25.341	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	123	ALA	0	-0.060	-0.039	26.967	0.000	0.000	0.000	0.000	0.000	0.000
76	A	124	GLU	-1	-0.775	-0.902	27.544	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	125	SER	0	0.000	-0.008	23.625	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	126	TYR	0	-0.079	-0.039	25.410	0.002	0.002	0.000	0.000	0.000	0.000
79	A	127	GLU	-1	-0.897	-0.951	27.913	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	128	ALA	0	-0.034	0.012	25.392	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	129	LEU	0	-0.083	-0.050	22.687	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	130	GLY	0	-0.002	0.000	26.692	0.002	0.002	0.000	0.000	0.000	0.000
83	A	131	ASP	-1	-0.903	-0.940	30.373	0.005	0.005	0.000	0.000	0.000	0.000
84	A	132	SER	0	0.008	-0.004	32.492	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	133	ALA	0	0.154	0.063	34.568	0.002	0.002	0.000	0.000	0.000	0.000
86	A	134	ILE	0	-0.037	-0.016	35.645	0.002	0.002	0.000	0.000	0.000	0.000
87	A	135	GLU	-1	-0.777	-0.876	34.301	0.013	0.013	0.000	0.000	0.000	0.000
88	A	136	ALA	0	0.024	0.020	31.358	0.004	0.004	0.000	0.000	0.000	0.000
89	A	137	ARG	1	1.025	1.005	32.299	0.003	0.003	0.000	0.000	0.000	0.000
90	A	138	ARG	1	0.781	0.872	34.520	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	139	LYS	1	0.851	0.924	30.284	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	140	ALA	0	0.073	0.047	30.190	0.005	0.005	0.000	0.000	0.000	0.000
93	A	141	VAL	0	-0.011	-0.004	31.195	0.004	0.004	0.000	0.000	0.000	0.000
94	A	142	LYS	1	0.894	0.949	32.170	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	143	ASN	0	-0.021	-0.037	28.255	0.006	0.006	0.000	0.000	0.000	0.000
96	A	144	ILE	0	0.052	0.040	29.025	0.006	0.006	0.000	0.000	0.000	0.000
97	A	145	ARG	1	0.881	0.939	30.754	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	146	GLY	0	0.021	0.015	32.053	0.002	0.002	0.000	0.000	0.000	0.000
99	A	147	VAL	0	-0.006	-0.004	26.024	0.004	0.004	0.000	0.000	0.000	0.000
100	A	148	ARG	1	1.025	1.027	29.436	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	149	ALA	0	-0.024	0.014	31.704	0.001	0.001	0.000	0.000	0.000	0.000
102	A	150	LYS	1	0.913	0.946	28.983	-0.069	-0.069	0.000	0.000	0.000	0.000
103	A	151	ILE	0	0.032	0.029	26.762	0.003	0.003	0.000	0.000	0.000	0.000
104	A	152	THR	0	0.007	-0.016	30.512	0.000	0.000	0.000	0.000	0.000	0.000
105	A	153	THR	0	-0.072	-0.034	34.026	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	154	THR	0	-0.032	-0.028	29.520	0.002	0.002	0.000	0.000	0.000	0.000
107	A	155	VAL	0	0.040	0.018	31.121	0.002	0.002	0.000	0.000	0.000	0.000
108	A	156	ASN	0	-0.024	-0.005	33.525	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	157	GLU	-1	-0.943	-0.981	35.175	0.064	0.064	0.000	0.000	0.000	0.000
110	A	158	LEU	0	-0.082	-0.041	30.829	0.000	0.000	0.000	0.000	0.000	0.000
111	A	159	ASP	-1	-0.766	-0.866	34.566	0.052	0.052	0.000	0.000	0.000	0.000
112	A	160	PRO	0	-0.045	-0.014	36.409	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	161	ALA	0	-0.038	-0.027	39.716	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	162	GLY	0	-0.011	0.016	36.495	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	163	ALA	0	-0.060	-0.021	37.065	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	164	ARG	1	0.786	0.860	31.122	-0.069	-0.069	0.000	0.000	0.000	0.000
117	A	165	LEU	0	-0.020	0.002	28.920	0.004	0.004	0.000	0.000	0.000	0.000
118	A	166	CYS	0	-0.024	-0.005	30.494	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	167	VAL	0	-0.027	-0.020	29.276	0.006	0.006	0.000	0.000	0.000	0.000
120	A	168	ARG	1	0.824	0.904	29.162	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	169	PRO	0	-0.028	-0.002	28.645	0.005	0.005	0.000	0.000	0.000	0.000
122	A	170	MET	0	0.043	0.018	22.446	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	171	SER	0	-0.069	-0.065	27.272	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	172	GLU	-1	-0.887	-0.952	30.381	0.016	0.016	0.000	0.000	0.000	0.000
125	A	173	PHE	0	0.016	-0.007	26.935	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	174	GLN	0	0.015	0.013	29.703	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	175	SER	0	-0.095	-0.047	31.774	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	176	ASN	0	0.002	0.005	30.990	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	177	GLU	-1	-0.920	-0.970	32.058	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	178	ALA	0	0.105	0.060	29.230	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	179	TYR	0	-0.053	-0.057	25.245	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	180	ARG	1	0.892	0.933	27.779	0.012	0.012	0.000	0.000	0.000	0.000
133	A	181	GLU	-1	-0.942	-0.956	29.863	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	182	LEU	0	-0.005	-0.002	23.819	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	183	HIS	0	0.012	-0.001	24.579	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	184	ALA	0	-0.033	-0.015	26.085	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	185	ASP	-1	-0.822	-0.898	24.871	-0.089	-0.089	0.000	0.000	0.000	0.000
138	A	186	LEU	0	-0.004	0.002	19.985	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	187	LEU	0	-0.007	-0.033	23.694	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	188	THR	0	-0.041	-0.004	25.795	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	189	ARG	1	0.878	0.920	22.241	0.105	0.105	0.000	0.000	0.000	0.000
142	A	190	LEU	0	-0.001	0.007	19.762	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	191	LYS	1	0.878	0.954	23.486	0.064	0.064	0.000	0.000	0.000	0.000
144	A	192	ASP	-1	-0.913	-0.983	27.096	-0.084	-0.084	0.000	0.000	0.000	0.000
145	A	193	ASP	-1	-0.874	-0.920	22.693	-0.166	-0.166	0.000	0.000	0.000	0.000
146	A	194	GLU	-1	-0.988	-1.011	22.836	-0.141	-0.141	0.000	0.000	0.000	0.000
147	A	195	ASP	-1	-0.869	-0.923	19.669	-0.192	-0.192	0.000	0.000	0.000	0.000
148	A	196	MET	0	-0.059	-0.027	18.264	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	197	ARG	1	0.924	0.957	17.994	0.114	0.114	0.000	0.000	0.000	0.000
150	A	198	ALA	0	-0.013	-0.001	18.430	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	199	VAL	0	-0.003	-0.006	12.550	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	200	CYS	0	0.003	0.006	13.766	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	201	GLN	0	-0.013	-0.011	15.077	0.013	0.013	0.000	0.000	0.000	0.000
154	A	202	ASP	-1	-0.891	-0.934	11.407	-0.430	-0.430	0.000	0.000	0.000	0.000
155	A	203	LEU	0	-0.012	-0.005	8.745	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	204	VAL	0	0.009	0.002	11.629	0.022	0.022	0.000	0.000	0.000	0.000
157	A	205	ARG	1	0.871	0.930	14.392	0.203	0.203	0.000	0.000	0.000	0.000
158	A	206	ARG	1	0.845	0.923	8.529	0.446	0.446	0.000	0.000	0.000	0.000
159	A	207	PHE	0	0.075	0.030	11.097	0.048	0.048	0.000	0.000	0.000	0.000
160	A	208	LEU	0	0.035	0.007	11.880	0.050	0.050	0.000	0.000	0.000	0.000
161	A	209	SER	0	-0.102	-0.034	12.080	0.022	0.022	0.000	0.000	0.000	0.000
162	A	210	THR	0	-0.063	-0.031	9.749	0.035	0.035	0.000	0.000	0.000	0.000
163	A	211	LYS	1	0.877	0.949	13.228	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	212	VAL	0	-0.014	0.009	16.469	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	213	GLY	0	-0.005	-0.028	19.747	0.006	0.006	0.000	0.000	0.000	0.000
166	A	214	PRO	0	-0.014	0.016	20.656	0.001	0.001	0.000	0.000	0.000	0.000
167	A	215	ARG	1	0.917	0.941	12.781	0.106	0.106	0.000	0.000	0.000	0.000
168	A	216	GLN	0	-0.023	-0.014	19.748	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	217	GLY	0	-0.005	0.007	19.764	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	218	ALA	0	-0.003	-0.005	19.541	0.012	0.012	0.000	0.000	0.000	0.000
171	A	219	THR	0	0.014	0.012	21.253	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	220	ALA	0	0.084	0.023	22.974	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	221	THR	0	0.013	0.010	24.232	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	222	GLN	0	0.028	-0.003	21.734	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	223	GLU	-1	-0.880	-0.930	19.015	-0.141	-0.141	0.000	0.000	0.000	0.000
176	A	224	GLN	0	0.003	0.007	20.706	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	225	VAL	0	0.045	0.018	23.296	0.003	0.003	0.000	0.000	0.000	0.000
178	A	226	CYS	0	-0.078	-0.027	16.978	0.007	0.007	0.000	0.000	0.000	0.000
179	A	227	MET	0	0.024	0.008	17.914	0.001	0.001	0.000	0.000	0.000	0.000
180	A	228	ASP	-1	-0.858	-0.920	20.143	-0.057	-0.057	0.000	0.000	0.000	0.000
181	A	229	TYR	0	-0.084	-0.046	19.395	0.010	0.010	0.000	0.000	0.000	0.000
182	A	230	ILE	0	-0.010	-0.016	15.179	0.007	0.007	0.000	0.000	0.000	0.000
183	A	231	CYS	0	-0.029	-0.020	18.781	0.001	0.001	0.000	0.000	0.000	0.000
184	A	232	ALA	0	0.035	0.027	21.214	0.005	0.005	0.000	0.000	0.000	0.000
185	A	233	GLU	-1	-0.846	-0.915	18.271	0.031	0.031	0.000	0.000	0.000	0.000
186	A	234	ALA	0	-0.006	-0.007	18.666	0.009	0.009	0.000	0.000	0.000	0.000
187	A	235	PRO	0	0.015	0.009	19.679	0.002	0.002	0.000	0.000	0.000	0.000
188	A	236	LEU	0	0.058	0.028	21.476	0.002	0.002	0.000	0.000	0.000	0.000
189	A	237	PHE	0	-0.053	-0.015	15.048	0.015	0.015	0.000	0.000	0.000	0.000
190	A	238	LEU	0	-0.021	0.014	17.754	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	239	ASP	-1	-0.830	-0.954	20.106	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	240	THR	0	0.024	0.009	21.925	0.001	0.001	0.000	0.000	0.000	0.000
193	A	241	PRO	0	-0.059	-0.007	23.467	0.001	0.001	0.000	0.000	0.000	0.000
194	A	242	ALA	0	0.008	0.007	26.646	0.000	0.000	0.000	0.000	0.000	0.000
195	A	243	ILE	0	-0.083	-0.024	24.954	0.001	0.001	0.000	0.000	0.000	0.000
196	A	244	LEU	0	-0.053	-0.048	26.763	0.001	0.001	0.000	0.000	0.000	0.000
197	A	245	GLY	0	-0.001	0.023	29.807	0.002	0.002	0.000	0.000	0.000	0.000
198	A	246	VAL	0	-0.080	-0.030	26.749	0.003	0.003	0.000	0.000	0.000	0.000
199	A	247	PRO	0	0.000	-0.001	28.674	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	248	SER	0	-0.040	-0.047	23.586	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	249	SER	0	-0.021	-0.037	22.630	0.007	0.007	0.000	0.000	0.000	0.000
202	A	250	LEU	0	0.009	0.014	16.524	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	251	ASN	0	-0.040	-0.029	17.009	0.022	0.022	0.000	0.000	0.000	0.000
204	A	252	CYS	0	-0.003	0.014	16.007	0.043	0.043	0.000	0.000	0.000	0.000
205	A	253	TYR	0	-0.039	-0.059	13.809	-0.034	-0.034	0.000	0.000	0.000	0.000
206	A	254	HIS	0	-0.007	0.021	14.095	0.073	0.073	0.000	0.000	0.000	0.000
207	A	255	GLN	0	0.004	0.000	10.679	0.008	0.008	0.000	0.000	0.000	0.000
208	A	256	SER	0	-0.002	-0.005	6.862	0.088	0.088	0.000	0.000	0.000	0.000
209	A	257	LEU	0	0.006	0.006	9.185	-0.098	-0.098	0.000	0.000	0.000	0.000
210	A	258	PRO	0	-0.005	-0.006	9.508	-0.043	-0.043	0.000	0.000	0.000	0.000
211	A	259	LEU	0	0.097	0.035	9.920	-0.094	-0.094	0.000	0.000	0.000	0.000
212	A	260	ALA	0	-0.030	-0.002	8.675	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	261	GLU	-1	-0.938	-0.974	6.380	-1.162	-1.162	0.000	0.000	0.000	0.000
214	A	262	MET	0	-0.027	-0.008	8.724	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	263	LEU	0	-0.005	-0.010	12.437	0.020	0.020	0.000	0.000	0.000	0.000
216	A	264	TYR	0	0.007	-0.004	11.557	0.040	0.040	0.000	0.000	0.000	0.000
217	A	265	ALA	0	-0.007	0.023	11.792	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	266	ARG	1	0.841	0.899	11.897	0.264	0.264	0.000	0.000	0.000	0.000
219	A	267	GLY	0	0.041	0.021	13.958	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	268	SER	0	-0.011	-0.007	16.371	0.019	0.019	0.000	0.000	0.000	0.000
221	A	269	GLY	0	0.053	0.021	18.862	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	270	LEU	0	0.016	0.019	17.928	0.014	0.014	0.000	0.000	0.000	0.000
223	A	271	ARG	1	0.766	0.874	15.234	0.220	0.220	0.000	0.000	0.000	0.000
224	A	272	ALA	0	0.020	0.019	17.241	0.013	0.013	0.000	0.000	0.000	0.000
225	A	273	SER	0	0.024	0.019	18.901	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	274	ARG	1	0.885	0.930	20.474	0.032	0.032	0.000	0.000	0.000	0.000
227	A	275	ASN	0	0.018	0.000	21.742	0.006	0.006	0.000	0.000	0.000	0.000
228	A	276	GLN	0	0.045	0.038	18.254	0.004	0.004	0.000	0.000	0.000	0.000
229	A	277	GLY	0	0.045	0.007	16.578	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	278	HIS	0	-0.026	-0.034	10.648	0.045	0.045	0.000	0.000	0.000	0.000
231	A	279	ALA	0	0.044	0.006	13.096	0.035	0.035	0.000	0.000	0.000	0.000
232	A	280	ILE	0	-0.052	-0.017	9.043	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	281	VAL	0	0.015	0.003	12.433	0.033	0.033	0.000	0.000	0.000	0.000
234	A	282	THR	0	-0.058	-0.035	13.199	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	283	PRO	0	-0.038	-0.020	16.253	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	284	ASP	-1	-0.939	-0.964	18.167	0.328	0.328	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:49:DPN)