FMO DATABASE

FMODB ID: VRLL1

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	OptHSide
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	-2962933.759857
FMO2-HF: Nuclear repulsion	2869780.835044
FMO2-HF: Total energy	-93152.924813
FMO2-MP2: Total energy	-93422.209693

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.
-6.315	-3.193	1.444	-1.678	-2.888	-0.009

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 : -0.022 / q_NPA : -0.018

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	0.072	0.035	2.506	-4.982	-2.277	1.440	-1.621	-2.524	-0.009
4	A	52	GLY	0	-0.027	0.004	5.180	0.105	0.250	-0.001	-0.007	-0.137	0.000
5	A	53	ARG	1	0.937	0.944	6.111	0.138	0.138	0.000	0.000	0.000	0.000
6	A	54	ARG	1	0.885	0.938	8.390	0.017	0.017	0.000	0.000	0.000	0.000
7	A	55	ILE	0	-0.013	-0.011	3.485	-0.231	0.041	0.005	-0.050	-0.227	0.000
8	A	56	PRO	0	0.021	0.038	8.106	0.048	0.048	0.000	0.000	0.000	0.000
9	A	57	GLU	-1	-0.953	-0.972	9.883	0.800	0.800	0.000	0.000	0.000	0.000
10	A	58	ALA	0	-0.054	-0.046	11.718	-0.068	-0.068	0.000	0.000	0.000	0.000
11	A	59	THR	0	0.008	0.014	14.173	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	60	ALA	0	0.023	0.006	17.878	0.009	0.009	0.000	0.000	0.000	0.000
13	A	61	GLN	0	0.036	0.026	20.483	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	62	GLU	-1	-0.863	-0.938	22.910	0.158	0.158	0.000	0.000	0.000	0.000
15	A	63	GLY	0	0.000	-0.001	23.924	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	64	PHE	0	-0.065	-0.031	19.196	0.003	0.003	0.000	0.000	0.000	0.000
17	A	65	LEU	0	0.008	0.019	15.243	0.008	0.008	0.000	0.000	0.000	0.000
18	A	66	VAL	0	0.002	-0.005	16.028	0.024	0.024	0.000	0.000	0.000	0.000
19	A	67	ARG	1	0.920	0.940	6.576	-1.786	-1.786	0.000	0.000	0.000	0.000
20	A	68	PRO	0	0.014	0.016	12.009	0.041	0.041	0.000	0.000	0.000	0.000
21	A	69	PHE	0	-0.009	-0.006	6.397	0.147	0.147	0.000	0.000	0.000	0.000
22	A	70	THR	0	-0.064	-0.127	9.739	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	71	GLN	0	0.065	0.013	11.798	0.042	0.042	0.000	0.000	0.000	0.000
24	A	72	GLN	0	0.038	0.018	13.978	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	73	CYM	-1	-0.743	-0.756	14.344	0.096	0.096	0.000	0.000	0.000	0.000
26	A	74	GLN	0	0.009	-0.004	15.528	0.039	0.039	0.000	0.000	0.000	0.000
27	A	75	ILE	0	-0.027	-0.008	17.326	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	76	ILE	0	0.010	0.010	19.163	0.001	0.001	0.000	0.000	0.000	0.000
29	A	77	HIS	0	-0.071	-0.040	18.614	0.016	0.016	0.000	0.000	0.000	0.000
30	A	78	THR	0	-0.069	-0.048	20.688	0.001	0.001	0.000	0.000	0.000	0.000
31	A	79	GLU	-1	-0.934	-0.951	23.263	0.037	0.037	0.000	0.000	0.000	0.000
32	A	80	GLY	0	0.001	0.021	24.396	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	81	ASP	-1	-0.804	-0.868	25.900	0.037	0.037	0.000	0.000	0.000	0.000
34	A	82	HIS	0	-0.020	-0.037	25.290	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	83	ALA	0	0.034	0.032	22.078	0.009	0.009	0.000	0.000	0.000	0.000
36	A	84	VAL	0	-0.006	0.006	21.264	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	85	ILE	0	0.011	0.013	20.624	0.018	0.018	0.000	0.000	0.000	0.000
38	A	86	GLY	0	0.056	0.034	20.113	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	87	VAL	0	-0.052	-0.043	20.846	0.015	0.015	0.000	0.000	0.000	0.000
40	A	88	SER	0	0.044	0.032	20.150	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	89	PRO	0	0.034	0.014	22.540	0.007	0.007	0.000	0.000	0.000	0.000
42	A	90	GLY	0	-0.041	-0.034	24.527	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	91	ASN	0	0.024	0.025	18.883	0.006	0.006	0.000	0.000	0.000	0.000
44	A	92	SER	0	-0.022	-0.030	23.251	0.006	0.006	0.000	0.000	0.000	0.000
45	A	93	TYR	0	0.085	0.047	18.538	0.003	0.003	0.000	0.000	0.000	0.000
46	A	94	PHE	0	0.054	0.033	19.564	0.006	0.006	0.000	0.000	0.000	0.000
47	A	95	SER	0	-0.004	0.004	24.331	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	96	ARG	1	0.915	0.933	27.368	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	97	GLN	0	-0.041	-0.023	28.459	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	98	ARG	1	0.951	1.003	21.541	-0.155	-0.155	0.000	0.000	0.000	0.000
51	A	99	LEU	0	-0.003	-0.013	25.040	0.005	0.005	0.000	0.000	0.000	0.000
52	A	100	ARG	1	0.925	0.943	26.748	-0.073	-0.073	0.000	0.000	0.000	0.000
53	A	101	ASP	-1	-0.797	-0.882	25.374	0.124	0.124	0.000	0.000	0.000	0.000
54	A	102	LEU	0	-0.023	-0.019	20.636	0.003	0.003	0.000	0.000	0.000	0.000
55	A	103	GLY	0	0.031	0.020	24.682	0.000	0.000	0.000	0.000	0.000	0.000
56	A	104	LEU	0	-0.045	-0.025	27.789	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	105	TRP	0	0.002	0.015	19.873	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	106	GLY	0	0.052	0.009	24.991	0.001	0.001	0.000	0.000	0.000	0.000
59	A	107	LEU	0	-0.025	-0.022	25.867	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	108	THR	0	-0.062	-0.030	27.575	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	109	ASN	0	-0.103	-0.060	24.329	0.001	0.001	0.000	0.000	0.000	0.000
62	A	110	PHE	0	-0.007	0.011	21.161	0.005	0.005	0.000	0.000	0.000	0.000
63	A	111	ASP	-1	-0.857	-0.907	27.298	0.051	0.051	0.000	0.000	0.000	0.000
64	A	112	ARG	1	0.799	0.900	28.951	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	113	VAL	0	-0.012	-0.006	25.423	0.007	0.007	0.000	0.000	0.000	0.000
66	A	114	ASP	-1	-0.756	-0.855	26.176	0.031	0.031	0.000	0.000	0.000	0.000
67	A	115	PHE	0	-0.010	-0.007	24.822	0.007	0.007	0.000	0.000	0.000	0.000
68	A	116	VAL	0	0.010	0.001	24.186	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	117	TYR	0	-0.022	0.005	24.191	0.003	0.003	0.000	0.000	0.000	0.000
70	A	118	THR	0	-0.018	-0.037	22.058	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	119	ASP	-1	-0.843	-0.913	25.173	0.007	0.007	0.000	0.000	0.000	0.000
72	A	120	VAL	0	0.014	0.006	25.894	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	121	HIS	0	0.071	0.035	25.101	0.001	0.001	0.000	0.000	0.000	0.000
74	A	122	VAL	0	-0.004	0.010	25.860	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	123	ALA	0	-0.049	-0.039	27.251	0.000	0.000	0.000	0.000	0.000	0.000
76	A	124	GLU	-1	-0.792	-0.901	27.803	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	125	SER	0	0.017	0.005	24.051	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	126	TYR	0	-0.069	-0.036	25.485	0.002	0.002	0.000	0.000	0.000	0.000
79	A	127	GLU	-1	-0.870	-0.939	28.183	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	128	ALA	0	-0.031	0.011	25.760	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	129	LEU	0	-0.075	-0.035	22.885	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	130	GLY	0	0.004	0.005	26.952	0.002	0.002	0.000	0.000	0.000	0.000
83	A	131	ASP	-1	-0.846	-0.886	30.630	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	132	SER	0	0.033	0.006	32.750	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	133	ALA	0	0.133	0.057	34.841	0.002	0.002	0.000	0.000	0.000	0.000
86	A	134	ILE	0	-0.049	-0.025	35.932	0.002	0.002	0.000	0.000	0.000	0.000
87	A	135	GLU	-1	-0.766	-0.845	34.685	0.004	0.004	0.000	0.000	0.000	0.000
88	A	136	ALA	0	0.013	0.011	31.635	0.003	0.003	0.000	0.000	0.000	0.000
89	A	137	ARG	1	1.019	1.003	32.567	0.009	0.009	0.000	0.000	0.000	0.000
90	A	138	ARG	1	0.778	0.851	34.796	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	139	LYS	1	0.773	0.863	30.591	0.005	0.005	0.000	0.000	0.000	0.000
92	A	140	ALA	0	0.074	0.044	30.449	0.004	0.004	0.000	0.000	0.000	0.000
93	A	141	VAL	0	-0.013	-0.006	31.454	0.004	0.004	0.000	0.000	0.000	0.000
94	A	142	LYS	1	0.889	0.946	32.203	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	143	ASN	0	-0.018	-0.028	28.259	0.006	0.006	0.000	0.000	0.000	0.000
96	A	144	ILE	0	0.044	0.034	29.289	0.006	0.006	0.000	0.000	0.000	0.000
97	A	145	ARG	1	0.898	0.945	30.992	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	146	GLY	0	0.033	0.023	32.249	0.002	0.002	0.000	0.000	0.000	0.000
99	A	147	VAL	0	-0.014	-0.009	26.217	0.004	0.004	0.000	0.000	0.000	0.000
100	A	148	ARG	1	1.010	1.006	29.633	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	149	ALA	0	-0.010	0.016	31.911	0.002	0.002	0.000	0.000	0.000	0.000
102	A	150	LYS	1	0.841	0.915	27.943	-0.059	-0.059	0.000	0.000	0.000	0.000
103	A	151	ILE	0	0.015	0.020	27.039	0.003	0.003	0.000	0.000	0.000	0.000
104	A	152	THR	0	0.009	-0.009	30.678	0.000	0.000	0.000	0.000	0.000	0.000
105	A	153	THR	0	-0.071	-0.042	34.198	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	154	THR	0	-0.035	-0.031	29.578	0.002	0.002	0.000	0.000	0.000	0.000
107	A	155	VAL	0	0.038	0.020	31.352	0.002	0.002	0.000	0.000	0.000	0.000
108	A	156	ASN	0	-0.025	-0.007	33.662	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	157	GLU	-1	-0.847	-0.922	35.175	0.059	0.059	0.000	0.000	0.000	0.000
110	A	158	LEU	0	-0.078	-0.034	30.889	0.001	0.001	0.000	0.000	0.000	0.000
111	A	159	ASP	-1	-0.759	-0.868	34.643	0.048	0.048	0.000	0.000	0.000	0.000
112	A	160	PRO	0	-0.046	-0.012	36.520	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	161	ALA	0	-0.037	-0.027	39.841	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	162	GLY	0	-0.010	0.011	36.642	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	163	ALA	0	-0.057	-0.020	37.216	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	164	ARG	1	0.787	0.853	31.017	-0.065	-0.065	0.000	0.000	0.000	0.000
117	A	165	LEU	0	-0.023	0.004	29.071	0.003	0.003	0.000	0.000	0.000	0.000
118	A	166	CYS	0	-0.019	-0.006	30.650	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	167	VAL	0	-0.036	-0.027	29.490	0.005	0.005	0.000	0.000	0.000	0.000
120	A	168	ARG	1	0.803	0.899	29.311	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	169	PRO	0	-0.039	-0.013	28.876	0.004	0.004	0.000	0.000	0.000	0.000
122	A	170	MET	0	0.040	0.015	22.535	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	171	SER	0	-0.080	-0.076	27.532	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	172	GLU	-1	-0.826	-0.910	30.664	0.012	0.012	0.000	0.000	0.000	0.000
125	A	173	PHE	0	0.035	0.006	26.927	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	174	GLN	0	-0.012	0.007	30.455	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	175	SER	0	-0.085	-0.030	32.066	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	176	ASN	0	-0.002	-0.003	31.284	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	177	GLU	-1	-0.915	-0.968	32.335	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	178	ALA	0	0.113	0.063	29.536	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	179	TYR	0	-0.047	-0.046	25.516	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	180	ARG	1	0.880	0.918	28.067	0.015	0.015	0.000	0.000	0.000	0.000
133	A	181	GLU	-1	-0.959	-0.962	30.161	-0.038	-0.038	0.000	0.000	0.000	0.000
134	A	182	LEU	0	-0.009	-0.008	24.111	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	183	HIS	0	0.009	0.003	25.206	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	184	ALA	0	-0.011	-0.005	26.397	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	185	ASP	-1	-0.786	-0.844	24.972	-0.091	-0.091	0.000	0.000	0.000	0.000
138	A	186	LEU	0	0.013	0.008	20.478	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	187	LEU	0	0.001	-0.022	24.007	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	188	THR	0	-0.063	-0.029	26.115	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	189	ARG	1	0.826	0.873	22.871	0.100	0.100	0.000	0.000	0.000	0.000
142	A	190	LEU	0	0.001	0.004	19.975	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	191	LYS	1	0.769	0.891	23.799	0.073	0.073	0.000	0.000	0.000	0.000
144	A	192	ASP	-1	-0.841	-0.943	27.410	-0.081	-0.081	0.000	0.000	0.000	0.000
145	A	193	ASP	-1	-0.856	-0.898	22.717	-0.161	-0.161	0.000	0.000	0.000	0.000
146	A	194	GLU	-1	-0.964	-1.000	23.056	-0.133	-0.133	0.000	0.000	0.000	0.000
147	A	195	ASP	-1	-0.884	-0.930	19.836	-0.191	-0.191	0.000	0.000	0.000	0.000
148	A	196	MET	0	-0.051	-0.026	18.431	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	197	ARG	1	0.920	0.954	18.257	0.110	0.110	0.000	0.000	0.000	0.000
150	A	198	ALA	0	-0.003	0.002	18.644	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	199	VAL	0	-0.011	-0.006	12.843	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	200	CYS	0	-0.015	-0.006	14.072	-0.030	-0.030	0.000	0.000	0.000	0.000
153	A	201	GLN	0	-0.016	-0.012	15.403	0.007	0.007	0.000	0.000	0.000	0.000
154	A	202	ASP	-1	-0.808	-0.863	11.912	-0.403	-0.403	0.000	0.000	0.000	0.000
155	A	203	LEU	0	-0.003	0.001	9.229	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	204	VAL	0	0.003	0.000	11.952	0.015	0.015	0.000	0.000	0.000	0.000
157	A	205	ARG	1	0.835	0.888	14.700	0.205	0.205	0.000	0.000	0.000	0.000
158	A	206	ARG	1	0.772	0.850	8.929	0.433	0.433	0.000	0.000	0.000	0.000
159	A	207	PHE	0	0.074	0.038	11.375	0.040	0.040	0.000	0.000	0.000	0.000
160	A	208	LEU	0	0.022	0.008	12.168	0.047	0.047	0.000	0.000	0.000	0.000
161	A	209	SER	0	-0.102	-0.042	12.369	0.017	0.017	0.000	0.000	0.000	0.000
162	A	210	THR	0	-0.056	-0.035	10.008	0.027	0.027	0.000	0.000	0.000	0.000
163	A	211	LYS	1	0.877	0.939	13.420	0.022	0.022	0.000	0.000	0.000	0.000
164	A	212	VAL	0	-0.006	0.017	16.679	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	213	GLY	0	-0.004	-0.024	19.959	0.009	0.009	0.000	0.000	0.000	0.000
166	A	214	PRO	0	-0.006	0.012	20.950	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	215	ARG	1	0.920	0.953	13.370	0.134	0.134	0.000	0.000	0.000	0.000
168	A	216	GLN	0	-0.024	-0.018	20.029	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	217	GLY	0	-0.014	0.003	19.979	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	218	ALA	0	-0.005	-0.008	19.780	0.012	0.012	0.000	0.000	0.000	0.000
171	A	219	THR	0	0.018	0.009	21.509	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	220	ALA	0	0.072	0.017	23.263	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	221	THR	0	0.010	0.008	24.540	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	222	GLN	0	0.018	-0.009	22.075	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	223	GLU	-1	-0.818	-0.874	19.225	-0.154	-0.154	0.000	0.000	0.000	0.000
176	A	224	GLN	0	-0.029	-0.018	21.028	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	225	VAL	0	0.038	0.014	23.623	0.003	0.003	0.000	0.000	0.000	0.000
178	A	226	CYS	0	-0.058	-0.024	17.962	0.004	0.004	0.000	0.000	0.000	0.000
179	A	227	MET	0	0.018	0.014	18.009	0.001	0.001	0.000	0.000	0.000	0.000
180	A	228	ASP	-1	-0.834	-0.903	20.473	-0.064	-0.064	0.000	0.000	0.000	0.000
181	A	229	TYR	0	-0.120	-0.075	19.212	0.010	0.010	0.000	0.000	0.000	0.000
182	A	230	ILE	0	-0.013	-0.020	15.356	0.007	0.007	0.000	0.000	0.000	0.000
183	A	231	CYS	0	-0.043	-0.028	19.099	0.001	0.001	0.000	0.000	0.000	0.000
184	A	232	ALA	0	0.030	0.020	21.535	0.006	0.006	0.000	0.000	0.000	0.000
185	A	233	GLU	-1	-0.799	-0.873	18.767	0.015	0.015	0.000	0.000	0.000	0.000
186	A	234	ALA	0	0.005	0.001	18.977	0.008	0.008	0.000	0.000	0.000	0.000
187	A	235	PRO	0	0.008	0.011	19.973	0.003	0.003	0.000	0.000	0.000	0.000
188	A	236	LEU	0	0.062	0.029	21.592	0.002	0.002	0.000	0.000	0.000	0.000
189	A	237	PHE	0	-0.063	-0.016	15.517	0.014	0.014	0.000	0.000	0.000	0.000
190	A	238	LEU	0	-0.010	0.023	17.988	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	239	ASP	-1	-0.810	-0.936	20.351	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	240	THR	0	0.038	0.015	22.232	0.001	0.001	0.000	0.000	0.000	0.000
193	A	241	PRO	0	-0.058	-0.010	23.738	0.001	0.001	0.000	0.000	0.000	0.000
194	A	242	ALA	0	0.006	0.003	26.850	0.001	0.001	0.000	0.000	0.000	0.000
195	A	243	ILE	0	-0.082	-0.021	25.259	0.001	0.001	0.000	0.000	0.000	0.000
196	A	244	LEU	0	-0.050	-0.041	26.952	0.002	0.002	0.000	0.000	0.000	0.000
197	A	245	GLY	0	0.018	0.031	30.014	0.003	0.003	0.000	0.000	0.000	0.000
198	A	246	VAL	0	-0.072	-0.025	26.908	0.003	0.003	0.000	0.000	0.000	0.000
199	A	247	PRO	0	0.013	0.003	28.868	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	248	SER	0	-0.046	-0.058	23.772	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	249	SER	0	-0.001	-0.022	22.768	0.006	0.006	0.000	0.000	0.000	0.000
202	A	250	LEU	0	0.005	0.006	16.750	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	251	ASN	0	-0.028	-0.026	17.220	0.018	0.018	0.000	0.000	0.000	0.000
204	A	252	CYS	0	-0.013	0.001	16.168	0.039	0.039	0.000	0.000	0.000	0.000
205	A	253	TYR	0	-0.033	-0.049	14.067	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	254	HIS	0	-0.001	0.025	14.216	0.066	0.066	0.000	0.000	0.000	0.000
207	A	255	GLN	0	-0.019	-0.007	10.814	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	256	SER	0	0.020	0.008	7.094	0.051	0.051	0.000	0.000	0.000	0.000
209	A	257	LEU	0	0.008	0.008	9.390	-0.096	-0.096	0.000	0.000	0.000	0.000
210	A	258	PRO	0	-0.010	-0.010	9.801	-0.046	-0.046	0.000	0.000	0.000	0.000
211	A	259	LEU	0	0.084	0.028	10.248	-0.086	-0.086	0.000	0.000	0.000	0.000
212	A	260	ALA	0	-0.020	0.001	8.803	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	261	GLU	-1	-0.937	-0.975	6.164	-1.284	-1.284	0.000	0.000	0.000	0.000
214	A	262	MET	0	-0.026	-0.005	8.978	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	263	LEU	0	-0.009	-0.011	12.700	0.022	0.022	0.000	0.000	0.000	0.000
216	A	264	TYR	0	-0.006	-0.025	11.679	0.043	0.043	0.000	0.000	0.000	0.000
217	A	265	ALA	0	0.009	0.032	11.755	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	266	ARG	1	0.839	0.896	12.149	0.241	0.241	0.000	0.000	0.000	0.000
219	A	267	GLY	0	0.039	0.025	13.968	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	268	SER	0	-0.016	-0.011	16.282	0.018	0.018	0.000	0.000	0.000	0.000
221	A	269	GLY	0	0.062	0.026	18.753	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	270	LEU	0	0.015	0.013	18.346	0.014	0.014	0.000	0.000	0.000	0.000
223	A	271	ARG	1	0.756	0.870	15.417	0.213	0.213	0.000	0.000	0.000	0.000
224	A	272	ALA	0	0.015	0.015	17.463	0.013	0.013	0.000	0.000	0.000	0.000
225	A	273	SER	0	-0.006	-0.001	19.118	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	274	ARG	1	0.895	0.935	20.639	0.027	0.027	0.000	0.000	0.000	0.000
227	A	275	ASN	0	-0.013	-0.007	21.839	0.002	0.002	0.000	0.000	0.000	0.000
228	A	276	GLN	0	0.042	0.031	18.587	0.006	0.006	0.000	0.000	0.000	0.000
229	A	277	GLY	0	0.046	0.019	16.718	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	278	HIS	0	-0.026	-0.014	10.979	0.033	0.033	0.000	0.000	0.000	0.000
231	A	279	ALA	0	0.035	0.005	13.166	0.037	0.037	0.000	0.000	0.000	0.000
232	A	280	ILE	0	-0.044	-0.010	9.064	-0.021	-0.021	0.000	0.000	0.000	0.000
233	A	281	VAL	0	0.007	-0.001	12.509	0.036	0.036	0.000	0.000	0.000	0.000
234	A	282	THR	0	-0.019	-0.017	13.129	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	283	PRO	0	-0.056	-0.027	16.264	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	284	ASP	-1	-0.940	-0.961	18.167	0.313	0.313	0.000	0.000	0.000	0.000

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