FMO DATABASE

FMODB ID: 1N5JZ

Calculation Name: 4DNQ-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DNQ

Chain ID: I

ChEMBL ID:

UniProt ID: J9U5U9

Base Structure: X-ray

Registration Date: 2023-09-22

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	264
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3630072.997136
FMO2-HF: Nuclear repulsion	3527958.305992
FMO2-HF: Total energy	-102114.691143
FMO2-MP2: Total energy	-102414.581204

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(I:2:GLY)

Summations of interaction energy for fragment #1(I:2:GLY)

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.
4.106	5.253	8.759	-5.288	-4.617	-0.004

Interaction energy analysis for fragmet #1(I:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.092 / q_NPA : 0.019

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	I	4	THR	0	0.074	0.026	3.838	0.045	1.648	-0.009	-0.817	-0.778	0.002
4	I	5	LEU	0	-0.002	0.015	4.230	0.578	0.714	-0.001	-0.015	-0.120	0.000
5	I	6	LEU	0	-0.003	-0.016	2.835	0.004	0.622	0.458	-0.371	-0.705	-0.001
6	I	7	ASP	-1	-0.902	-0.940	5.612	-0.960	-0.960	0.000	0.000	0.000	0.000
7	I	8	ALA	0	-0.033	-0.004	8.476	0.195	0.195	0.000	0.000	0.000	0.000
8	I	9	LEU	0	-0.016	-0.017	8.144	0.140	0.140	0.000	0.000	0.000	0.000
9	I	10	ASN	0	-0.054	-0.028	10.413	0.093	0.093	0.000	0.000	0.000	0.000
10	I	11	VAL	0	0.009	0.017	6.691	0.125	0.125	0.000	0.000	0.000	0.000
11	I	12	ARG	1	0.938	0.984	9.656	-0.247	-0.247	0.000	0.000	0.000	0.000
12	I	13	VAL	0	-0.021	-0.017	10.099	0.083	0.083	0.000	0.000	0.000	0.000
13	I	14	VAL	0	-0.032	-0.012	12.965	-0.087	-0.087	0.000	0.000	0.000	0.000
14	I	15	GLY	0	0.007	-0.002	16.659	0.041	0.041	0.000	0.000	0.000	0.000
15	I	16	SER	0	-0.060	-0.039	18.838	0.004	0.004	0.000	0.000	0.000	0.000
16	I	17	GLY	0	0.005	0.024	20.652	-0.012	-0.012	0.000	0.000	0.000	0.000
17	I	18	GLU	-1	-0.939	-0.979	18.648	0.344	0.344	0.000	0.000	0.000	0.000
18	I	19	ARG	1	0.945	0.980	18.138	-0.248	-0.248	0.000	0.000	0.000	0.000
19	I	20	VAL	0	0.056	0.025	13.669	-0.033	-0.033	0.000	0.000	0.000	0.000
20	I	21	LEU	0	-0.062	-0.016	16.877	-0.035	-0.035	0.000	0.000	0.000	0.000
21	I	22	VAL	0	0.027	0.018	13.436	0.012	0.012	0.000	0.000	0.000	0.000
22	I	23	LEU	0	-0.046	-0.018	15.908	-0.055	-0.055	0.000	0.000	0.000	0.000
23	I	24	ALA	0	0.041	0.024	15.763	0.005	0.005	0.000	0.000	0.000	0.000
24	I	25	HIS	0	-0.001	0.027	16.762	-0.019	-0.019	0.000	0.000	0.000	0.000
25	I	26	GLY	0	0.076	0.058	19.070	0.018	0.018	0.000	0.000	0.000	0.000
26	I	27	PHE	0	-0.005	-0.011	21.477	-0.010	-0.010	0.000	0.000	0.000	0.000
27	I	28	GLY	0	0.049	0.020	22.812	0.000	0.000	0.000	0.000	0.000	0.000
28	I	29	THR	0	-0.074	-0.025	22.600	-0.001	-0.001	0.000	0.000	0.000	0.000
29	I	30	ASP	-1	-0.705	-0.824	18.391	0.044	0.044	0.000	0.000	0.000	0.000
30	I	31	GLN	0	-0.025	-0.037	13.652	0.036	0.036	0.000	0.000	0.000	0.000
31	I	32	SER	0	-0.063	-0.072	18.190	0.011	0.011	0.000	0.000	0.000	0.000
32	I	33	ALA	0	-0.018	-0.009	21.285	-0.003	-0.003	0.000	0.000	0.000	0.000
33	I	34	TRP	0	-0.009	-0.020	18.941	-0.005	-0.005	0.000	0.000	0.000	0.000
34	I	35	ASN	0	-0.012	-0.002	22.257	0.017	0.017	0.000	0.000	0.000	0.000
35	I	36	ARG	1	0.909	0.942	23.825	-0.079	-0.079	0.000	0.000	0.000	0.000
36	I	37	ILE	0	-0.018	0.007	24.116	-0.004	-0.004	0.000	0.000	0.000	0.000
37	I	38	LEU	0	0.050	0.019	19.698	0.004	0.004	0.000	0.000	0.000	0.000
38	I	39	PRO	0	0.012	0.003	23.410	0.012	0.012	0.000	0.000	0.000	0.000
39	I	40	PHE	0	-0.079	-0.034	26.277	-0.005	-0.005	0.000	0.000	0.000	0.000
40	I	41	PHE	0	-0.030	-0.028	22.741	0.004	0.004	0.000	0.000	0.000	0.000
41	I	42	LEU	0	0.004	0.015	20.604	0.019	0.019	0.000	0.000	0.000	0.000
42	I	43	ARG	1	0.888	0.936	22.531	-0.160	-0.160	0.000	0.000	0.000	0.000
43	I	44	ASP	-1	-0.857	-0.912	24.512	0.199	0.199	0.000	0.000	0.000	0.000
44	I	45	TYR	0	-0.029	-0.025	19.961	0.015	0.015	0.000	0.000	0.000	0.000
45	I	46	ARG	1	0.952	1.002	10.529	-0.941	-0.941	0.000	0.000	0.000	0.000
46	I	47	VAL	0	-0.021	-0.034	16.523	0.052	0.052	0.000	0.000	0.000	0.000
47	I	48	VAL	0	0.025	-0.004	10.715	-0.006	-0.006	0.000	0.000	0.000	0.000
48	I	49	LEU	0	-0.039	-0.024	13.233	-0.047	-0.047	0.000	0.000	0.000	0.000
49	I	50	TYR	0	0.024	0.005	10.647	0.083	0.083	0.000	0.000	0.000	0.000
50	I	51	ASP	-1	-0.718	-0.821	12.457	0.054	0.054	0.000	0.000	0.000	0.000
51	I	52	LEU	0	-0.007	-0.020	12.784	0.009	0.009	0.000	0.000	0.000	0.000
52	I	53	VAL	0	0.055	0.021	12.639	-0.035	-0.035	0.000	0.000	0.000	0.000
53	I	54	CYS	0	-0.065	-0.022	14.830	-0.021	-0.021	0.000	0.000	0.000	0.000
54	I	55	ALA	0	0.011	0.013	17.114	-0.002	-0.002	0.000	0.000	0.000	0.000
55	I	56	GLY	0	0.017	-0.010	18.705	-0.024	-0.024	0.000	0.000	0.000	0.000
56	I	57	SER	0	-0.071	-0.055	17.037	-0.015	-0.015	0.000	0.000	0.000	0.000
57	I	58	VAL	0	-0.028	0.001	13.811	-0.029	-0.029	0.000	0.000	0.000	0.000
58	I	59	ASN	0	-0.017	-0.026	15.515	0.050	0.050	0.000	0.000	0.000	0.000
59	I	60	PRO	0	0.030	-0.003	16.579	-0.009	-0.009	0.000	0.000	0.000	0.000
60	I	61	ASP	-1	-0.891	-0.923	17.304	-0.295	-0.295	0.000	0.000	0.000	0.000
61	I	62	PHE	0	-0.055	-0.037	10.453	-0.037	-0.037	0.000	0.000	0.000	0.000
62	I	63	PHE	0	-0.045	-0.012	15.034	0.030	0.030	0.000	0.000	0.000	0.000
63	I	64	ASP	-1	-0.772	-0.863	16.712	-0.202	-0.202	0.000	0.000	0.000	0.000
64	I	65	PHE	0	0.045	0.002	18.464	0.026	0.026	0.000	0.000	0.000	0.000
65	I	66	ARG	1	0.802	0.895	16.102	0.211	0.211	0.000	0.000	0.000	0.000
66	I	67	ARG	1	0.786	0.881	11.300	-0.016	-0.016	0.000	0.000	0.000	0.000
67	I	68	TYR	0	-0.059	-0.065	12.155	-0.005	-0.005	0.000	0.000	0.000	0.000
68	I	69	THR	0	0.021	0.004	18.788	0.005	0.005	0.000	0.000	0.000	0.000
69	I	70	THR	0	-0.046	-0.044	20.581	-0.002	-0.002	0.000	0.000	0.000	0.000
70	I	71	LEU	0	0.044	-0.010	19.162	-0.001	-0.001	0.000	0.000	0.000	0.000
71	I	72	ASP	-1	-0.878	-0.900	17.346	0.223	0.223	0.000	0.000	0.000	0.000
72	I	73	PRO	0	-0.004	0.010	14.265	0.065	0.065	0.000	0.000	0.000	0.000
73	I	74	TYR	0	0.039	0.012	12.964	0.031	0.031	0.000	0.000	0.000	0.000
74	I	75	VAL	0	-0.027	-0.015	12.855	0.091	0.091	0.000	0.000	0.000	0.000
75	I	76	ASP	-1	-0.822	-0.896	10.938	0.475	0.475	0.000	0.000	0.000	0.000
76	I	77	ASP	-1	-0.800	-0.863	8.652	0.352	0.352	0.000	0.000	0.000	0.000
77	I	78	LEU	0	-0.014	-0.003	8.021	0.319	0.319	0.000	0.000	0.000	0.000
78	I	79	LEU	0	-0.004	-0.026	8.938	0.272	0.272	0.000	0.000	0.000	0.000
79	I	80	HIS	0	0.033	0.032	2.455	0.954	1.869	0.431	-0.473	-0.873	-0.002
80	I	81	ILE	0	-0.042	-0.023	4.418	2.203	2.407	-0.001	-0.023	-0.179	0.000
81	I	82	LEU	0	-0.015	-0.023	5.617	0.790	0.790	0.000	0.000	0.000	0.000
82	I	83	ASP	-1	-0.782	-0.850	6.375	2.182	2.182	0.000	0.000	0.000	0.000
83	I	84	ALA	0	-0.050	0.003	2.149	1.969	-0.393	7.877	-3.631	-1.883	-0.003
84	I	85	LEU	0	-0.075	-0.040	3.887	-2.807	-2.774	0.004	0.042	-0.079	0.000
85	I	86	GLY	0	-0.022	-0.005	6.464	-0.846	-0.846	0.000	0.000	0.000	0.000
86	I	87	ILE	0	-0.116	-0.052	8.785	-0.524	-0.524	0.000	0.000	0.000	0.000
87	I	88	ASP	-1	-0.864	-0.931	11.375	0.947	0.947	0.000	0.000	0.000	0.000
88	I	89	CYS	0	-0.017	-0.011	14.281	-0.135	-0.135	0.000	0.000	0.000	0.000
89	I	90	CYS	0	-0.061	-0.017	15.003	0.019	0.019	0.000	0.000	0.000	0.000
90	I	91	ALA	0	-0.008	0.017	17.077	-0.055	-0.055	0.000	0.000	0.000	0.000
91	I	92	TYR	0	0.028	-0.010	14.920	0.038	0.038	0.000	0.000	0.000	0.000
92	I	93	VAL	0	-0.021	-0.008	18.594	-0.051	-0.051	0.000	0.000	0.000	0.000
93	I	94	GLY	0	0.039	0.022	19.164	0.022	0.022	0.000	0.000	0.000	0.000
94	I	95	HIS	0	-0.012	-0.026	20.628	-0.019	-0.019	0.000	0.000	0.000	0.000
95	I	96	ALA	0	0.017	-0.004	22.236	0.001	0.001	0.000	0.000	0.000	0.000
96	I	97	VAL	0	0.028	0.031	20.114	0.016	0.016	0.000	0.000	0.000	0.000
97	I	98	SER	0	0.050	-0.002	18.068	0.032	0.032	0.000	0.000	0.000	0.000
98	I	99	ALA	0	-0.054	-0.015	19.381	0.046	0.046	0.000	0.000	0.000	0.000
99	I	100	MET	0	-0.016	0.005	21.549	0.024	0.024	0.000	0.000	0.000	0.000
100	I	101	ILE	0	0.035	0.019	15.344	0.012	0.012	0.000	0.000	0.000	0.000
101	I	102	GLY	0	0.061	0.024	17.460	0.053	0.053	0.000	0.000	0.000	0.000
102	I	103	ILE	0	-0.034	-0.020	18.475	0.030	0.030	0.000	0.000	0.000	0.000
103	I	104	LEU	0	0.014	0.008	18.877	0.012	0.012	0.000	0.000	0.000	0.000
104	I	105	ALA	0	0.050	0.018	14.865	0.016	0.016	0.000	0.000	0.000	0.000
105	I	106	SER	0	-0.085	-0.051	16.643	0.025	0.025	0.000	0.000	0.000	0.000
106	I	107	ILE	0	-0.022	-0.015	19.090	-0.013	-0.013	0.000	0.000	0.000	0.000
107	I	108	ARG	1	0.813	0.895	13.462	-0.506	-0.506	0.000	0.000	0.000	0.000
108	I	109	ARG	1	0.758	0.839	10.489	-1.380	-1.380	0.000	0.000	0.000	0.000
109	I	110	PRO	0	0.005	0.007	17.040	0.025	0.025	0.000	0.000	0.000	0.000
110	I	111	GLU	-1	-0.866	-0.935	15.635	0.749	0.749	0.000	0.000	0.000	0.000
111	I	112	LEU	0	0.002	0.026	11.964	-0.003	-0.003	0.000	0.000	0.000	0.000
112	I	113	PHE	0	-0.010	-0.010	14.593	0.008	0.008	0.000	0.000	0.000	0.000
113	I	114	SER	0	-0.036	-0.019	18.756	-0.065	-0.065	0.000	0.000	0.000	0.000
114	I	115	LYS	1	0.816	0.879	21.287	-0.312	-0.312	0.000	0.000	0.000	0.000
115	I	116	LEU	0	0.002	0.014	19.618	0.034	0.034	0.000	0.000	0.000	0.000
116	I	117	ILE	0	-0.042	-0.029	22.262	-0.037	-0.037	0.000	0.000	0.000	0.000
117	I	118	LEU	0	-0.004	0.012	22.993	0.012	0.012	0.000	0.000	0.000	0.000
118	I	119	ILE	0	0.013	0.002	24.773	-0.020	-0.020	0.000	0.000	0.000	0.000
119	I	120	GLY	0	0.058	0.039	26.111	0.001	0.001	0.000	0.000	0.000	0.000
120	I	121	ALA	0	-0.032	-0.018	26.270	-0.003	-0.003	0.000	0.000	0.000	0.000
121	I	122	SER	0	0.073	0.013	27.405	-0.009	-0.009	0.000	0.000	0.000	0.000
122	I	123	PRO	0	-0.017	-0.003	27.795	0.008	0.008	0.000	0.000	0.000	0.000
123	I	124	ARG	1	0.904	0.950	29.041	-0.080	-0.080	0.000	0.000	0.000	0.000
124	I	125	PHE	0	0.026	0.017	27.681	0.000	0.000	0.000	0.000	0.000	0.000
125	I	126	LEU	0	0.002	0.012	32.990	-0.004	-0.004	0.000	0.000	0.000	0.000
126	I	127	ASN	0	0.005	-0.015	35.782	0.011	0.011	0.000	0.000	0.000	0.000
127	I	128	ASP	-1	-0.784	-0.857	37.462	0.074	0.074	0.000	0.000	0.000	0.000
128	I	129	GLU	-1	-0.916	-0.945	40.506	0.051	0.051	0.000	0.000	0.000	0.000
129	I	130	ASP	-1	-0.927	-0.957	41.872	0.064	0.064	0.000	0.000	0.000	0.000
130	I	131	TYR	0	-0.156	-0.088	33.549	0.010	0.010	0.000	0.000	0.000	0.000
131	I	132	HIS	0	0.013	0.007	39.636	-0.004	-0.004	0.000	0.000	0.000	0.000
132	I	133	GLY	0	0.003	-0.020	35.817	0.006	0.006	0.000	0.000	0.000	0.000
133	I	134	GLY	0	-0.084	-0.049	35.493	0.004	0.004	0.000	0.000	0.000	0.000
134	I	135	PHE	0	-0.026	-0.001	34.021	-0.003	-0.003	0.000	0.000	0.000	0.000
135	I	136	GLU	-1	-0.837	-0.910	38.138	0.048	0.048	0.000	0.000	0.000	0.000
136	I	137	GLN	0	0.009	-0.013	35.719	0.002	0.002	0.000	0.000	0.000	0.000
137	I	138	GLY	0	-0.015	-0.013	39.027	-0.003	-0.003	0.000	0.000	0.000	0.000
138	I	139	GLU	-1	-0.890	-0.941	39.360	0.040	0.040	0.000	0.000	0.000	0.000
139	I	140	ILE	0	0.053	0.022	33.842	-0.003	-0.003	0.000	0.000	0.000	0.000
140	I	141	GLU	-1	-0.861	-0.937	35.914	0.017	0.017	0.000	0.000	0.000	0.000
141	I	142	LYS	1	0.907	0.955	37.817	-0.024	-0.024	0.000	0.000	0.000	0.000
142	I	143	VAL	0	-0.016	0.006	33.713	-0.003	-0.003	0.000	0.000	0.000	0.000
143	I	144	PHE	0	0.018	0.001	30.605	-0.004	-0.004	0.000	0.000	0.000	0.000
144	I	145	SER	0	0.007	-0.004	34.692	-0.005	-0.005	0.000	0.000	0.000	0.000
145	I	146	ALA	0	-0.024	-0.004	37.479	-0.004	-0.004	0.000	0.000	0.000	0.000
146	I	147	MET	0	-0.063	-0.029	30.025	-0.005	-0.005	0.000	0.000	0.000	0.000
147	I	148	GLU	-1	-0.841	-0.921	33.444	-0.020	-0.020	0.000	0.000	0.000	0.000
148	I	149	ALA	0	-0.062	-0.009	35.113	-0.005	-0.005	0.000	0.000	0.000	0.000
149	I	150	ASN	0	-0.022	-0.022	37.783	-0.004	-0.004	0.000	0.000	0.000	0.000
150	I	151	TYR	0	0.074	0.035	27.966	0.005	0.005	0.000	0.000	0.000	0.000
151	I	152	GLU	-1	-0.899	-0.958	34.079	-0.010	-0.010	0.000	0.000	0.000	0.000
152	I	153	ALA	0	-0.006	-0.013	35.576	0.005	0.005	0.000	0.000	0.000	0.000
153	I	154	TRP	0	0.011	0.018	29.532	0.004	0.004	0.000	0.000	0.000	0.000
154	I	155	VAL	0	0.018	0.014	31.150	0.007	0.007	0.000	0.000	0.000	0.000
155	I	156	ASN	0	-0.039	-0.031	33.782	0.008	0.008	0.000	0.000	0.000	0.000
156	I	157	GLY	0	-0.008	0.008	36.930	0.002	0.002	0.000	0.000	0.000	0.000
157	I	158	PHE	0	-0.006	-0.010	29.850	0.006	0.006	0.000	0.000	0.000	0.000
158	I	159	ALA	0	0.026	0.007	32.714	0.007	0.007	0.000	0.000	0.000	0.000
159	I	160	PRO	0	-0.001	-0.005	33.760	0.006	0.006	0.000	0.000	0.000	0.000
160	I	161	LEU	0	-0.007	0.007	36.534	0.004	0.004	0.000	0.000	0.000	0.000
161	I	162	ALA	0	-0.034	-0.014	31.273	0.006	0.006	0.000	0.000	0.000	0.000
162	I	163	VAL	0	-0.037	-0.036	32.191	0.009	0.009	0.000	0.000	0.000	0.000
163	I	164	GLY	0	-0.006	0.013	34.057	0.005	0.005	0.000	0.000	0.000	0.000
164	I	165	ALA	0	-0.007	-0.002	37.168	-0.004	-0.004	0.000	0.000	0.000	0.000
165	I	166	ASP	-1	-0.894	-0.949	38.284	0.035	0.035	0.000	0.000	0.000	0.000
166	I	167	VAL	0	-0.044	-0.024	35.496	0.000	0.000	0.000	0.000	0.000	0.000
167	I	168	PRO	0	0.046	0.011	36.291	0.000	0.000	0.000	0.000	0.000	0.000
168	I	169	ALA	0	-0.070	-0.039	34.391	-0.002	-0.002	0.000	0.000	0.000	0.000
169	I	170	ALA	0	0.049	0.020	31.930	-0.001	-0.001	0.000	0.000	0.000	0.000
170	I	171	VAL	0	0.042	0.034	31.718	0.000	0.000	0.000	0.000	0.000	0.000
171	I	172	ARG	1	0.965	0.990	32.845	-0.023	-0.023	0.000	0.000	0.000	0.000
172	I	173	GLU	-1	-0.944	-0.962	26.914	0.053	0.053	0.000	0.000	0.000	0.000
173	I	174	PHE	0	0.026	0.007	26.483	-0.002	-0.002	0.000	0.000	0.000	0.000
174	I	175	SER	0	0.019	-0.017	28.536	-0.005	-0.005	0.000	0.000	0.000	0.000
175	I	176	ARG	1	0.813	0.927	23.171	-0.028	-0.028	0.000	0.000	0.000	0.000
176	I	177	THR	0	-0.028	-0.025	23.723	-0.008	-0.008	0.000	0.000	0.000	0.000
177	I	178	LEU	0	0.023	0.011	24.847	-0.006	-0.006	0.000	0.000	0.000	0.000
178	I	179	PHE	0	-0.061	-0.032	27.257	-0.008	-0.008	0.000	0.000	0.000	0.000
179	I	180	ASN	0	-0.052	-0.016	23.570	0.000	0.000	0.000	0.000	0.000	0.000
180	I	181	MET	0	-0.018	0.017	22.304	-0.006	-0.006	0.000	0.000	0.000	0.000
181	I	182	ARG	1	0.924	0.959	22.711	0.133	0.133	0.000	0.000	0.000	0.000
182	I	183	PRO	0	0.025	0.002	25.745	0.003	0.003	0.000	0.000	0.000	0.000
183	I	184	ASP	-1	-0.841	-0.924	25.713	-0.077	-0.077	0.000	0.000	0.000	0.000
184	I	185	ILE	0	0.033	0.031	20.660	0.006	0.006	0.000	0.000	0.000	0.000
185	I	186	THR	0	-0.034	-0.021	24.269	0.013	0.013	0.000	0.000	0.000	0.000
186	I	187	LEU	0	0.038	0.003	25.969	0.014	0.014	0.000	0.000	0.000	0.000
187	I	188	PHE	0	-0.035	-0.017	22.371	0.008	0.008	0.000	0.000	0.000	0.000
188	I	189	VAL	0	0.017	-0.006	21.123	0.011	0.011	0.000	0.000	0.000	0.000
189	I	190	SER	0	0.006	0.006	23.881	0.016	0.016	0.000	0.000	0.000	0.000
190	I	191	ARG	1	0.838	0.926	27.093	0.008	0.008	0.000	0.000	0.000	0.000
191	I	192	THR	0	0.011	0.018	22.030	0.004	0.004	0.000	0.000	0.000	0.000
192	I	193	VAL	0	-0.042	-0.015	23.564	0.015	0.015	0.000	0.000	0.000	0.000
193	I	194	PHE	0	-0.042	-0.021	25.980	0.009	0.009	0.000	0.000	0.000	0.000
194	I	195	ASN	0	-0.066	-0.032	28.757	-0.002	-0.002	0.000	0.000	0.000	0.000
195	I	196	SER	0	-0.059	-0.016	26.049	0.006	0.006	0.000	0.000	0.000	0.000
196	I	197	ASP	-1	-0.805	-0.896	28.000	0.106	0.106	0.000	0.000	0.000	0.000
197	I	198	MET	0	-0.013	-0.006	22.597	0.004	0.004	0.000	0.000	0.000	0.000
198	I	199	ARG	1	0.741	0.814	27.726	-0.079	-0.079	0.000	0.000	0.000	0.000
199	I	200	GLY	0	-0.015	0.001	30.552	0.003	0.003	0.000	0.000	0.000	0.000
200	I	201	VAL	0	0.017	0.002	24.496	0.005	0.005	0.000	0.000	0.000	0.000
201	I	202	LEU	0	-0.015	0.007	27.085	0.017	0.017	0.000	0.000	0.000	0.000
202	I	203	GLY	0	0.075	0.039	28.482	0.012	0.012	0.000	0.000	0.000	0.000
203	I	204	LEU	0	-0.015	-0.021	26.015	0.000	0.000	0.000	0.000	0.000	0.000
204	I	205	VAL	0	-0.009	0.006	24.055	0.019	0.019	0.000	0.000	0.000	0.000
205	I	206	LYS	1	0.847	0.925	25.101	-0.237	-0.237	0.000	0.000	0.000	0.000
206	I	207	VAL	0	0.017	0.035	21.651	-0.012	-0.012	0.000	0.000	0.000	0.000
207	I	208	PRO	0	-0.021	-0.015	25.046	-0.019	-0.019	0.000	0.000	0.000	0.000
208	I	209	CYS	0	-0.008	0.014	25.395	0.030	0.030	0.000	0.000	0.000	0.000
209	I	210	HIS	0	-0.030	-0.028	26.665	-0.011	-0.011	0.000	0.000	0.000	0.000
210	I	211	ILE	0	-0.013	-0.023	27.505	0.009	0.009	0.000	0.000	0.000	0.000
211	I	212	PHE	0	-0.013	-0.016	28.352	-0.013	-0.013	0.000	0.000	0.000	0.000
212	I	213	GLN	0	-0.005	-0.010	30.208	0.007	0.007	0.000	0.000	0.000	0.000
213	I	214	THR	0	-0.015	-0.022	32.252	0.000	0.000	0.000	0.000	0.000	0.000
214	I	215	ALA	0	0.007	0.007	34.792	-0.002	-0.002	0.000	0.000	0.000	0.000
215	I	216	ARG	1	0.831	0.869	37.440	-0.063	-0.063	0.000	0.000	0.000	0.000
216	I	217	ASP	-1	-0.748	-0.839	31.995	0.102	0.102	0.000	0.000	0.000	0.000
217	I	218	HIS	0	0.030	0.001	32.130	0.005	0.005	0.000	0.000	0.000	0.000
218	I	219	SER	0	-0.035	-0.007	31.405	-0.001	-0.001	0.000	0.000	0.000	0.000
219	I	220	VAL	0	-0.009	-0.010	30.552	0.005	0.005	0.000	0.000	0.000	0.000
220	I	221	PRO	0	0.062	0.041	33.833	-0.001	-0.001	0.000	0.000	0.000	0.000
221	I	222	ALA	0	0.046	0.014	36.233	0.007	0.007	0.000	0.000	0.000	0.000
222	I	223	SER	0	0.026	-0.001	37.378	0.005	0.005	0.000	0.000	0.000	0.000
223	I	224	VAL	0	0.021	0.017	32.366	0.004	0.004	0.000	0.000	0.000	0.000
224	I	225	ALA	0	0.028	0.020	33.076	0.009	0.009	0.000	0.000	0.000	0.000
225	I	226	THR	0	-0.037	-0.033	34.025	0.007	0.007	0.000	0.000	0.000	0.000
226	I	227	TYR	0	0.023	0.017	33.017	0.005	0.005	0.000	0.000	0.000	0.000
227	I	228	LEU	0	0.056	0.019	28.726	0.005	0.005	0.000	0.000	0.000	0.000
228	I	229	LYS	1	0.896	0.949	31.920	-0.115	-0.115	0.000	0.000	0.000	0.000
229	I	230	ASN	0	-0.041	-0.020	33.664	0.006	0.006	0.000	0.000	0.000	0.000
230	I	231	HIS	0	-0.017	-0.004	32.748	-0.007	-0.007	0.000	0.000	0.000	0.000
231	I	232	LEU	0	-0.017	-0.013	26.681	0.006	0.006	0.000	0.000	0.000	0.000
232	I	233	GLY	0	0.002	0.008	29.304	-0.008	-0.008	0.000	0.000	0.000	0.000
233	I	234	GLY	0	0.016	0.025	29.025	-0.001	-0.001	0.000	0.000	0.000	0.000
234	I	235	LYS	1	0.921	0.960	30.032	-0.198	-0.198	0.000	0.000	0.000	0.000
235	I	236	ASN	0	0.004	-0.012	30.064	0.026	0.026	0.000	0.000	0.000	0.000
236	I	237	THR	0	-0.057	-0.027	31.273	-0.011	-0.011	0.000	0.000	0.000	0.000
237	I	238	VAL	0	0.023	0.024	31.781	0.010	0.010	0.000	0.000	0.000	0.000
238	I	239	HIS	0	-0.017	-0.011	31.673	0.006	0.006	0.000	0.000	0.000	0.000
239	I	240	TRP	0	0.011	-0.001	33.931	0.001	0.001	0.000	0.000	0.000	0.000
240	I	241	LEU	0	-0.004	0.002	31.080	-0.004	-0.004	0.000	0.000	0.000	0.000
241	I	242	ASN	0	-0.008	-0.004	35.776	-0.007	-0.007	0.000	0.000	0.000	0.000
242	I	243	ILE	0	-0.039	-0.032	33.193	-0.002	-0.002	0.000	0.000	0.000	0.000
243	I	244	GLU	-1	-0.808	-0.872	36.699	0.063	0.063	0.000	0.000	0.000	0.000
244	I	245	GLY	0	0.067	0.040	34.887	-0.001	-0.001	0.000	0.000	0.000	0.000
245	I	246	HIS	1	0.802	0.911	27.982	-0.101	-0.101	0.000	0.000	0.000	0.000
246	I	247	LEU	0	-0.013	0.000	27.046	0.013	0.013	0.000	0.000	0.000	0.000
247	I	248	PRO	0	0.043	0.031	28.945	-0.004	-0.004	0.000	0.000	0.000	0.000
248	I	249	HIS	0	0.012	-0.004	23.931	-0.005	-0.005	0.000	0.000	0.000	0.000
249	I	250	LEU	0	0.026	0.020	26.185	-0.003	-0.003	0.000	0.000	0.000	0.000
250	I	251	SER	0	-0.018	-0.012	29.282	-0.005	-0.005	0.000	0.000	0.000	0.000
251	I	252	ALA	0	-0.006	-0.008	32.087	-0.006	-0.006	0.000	0.000	0.000	0.000
252	I	253	PRO	0	0.035	0.023	29.077	0.007	0.007	0.000	0.000	0.000	0.000
253	I	254	THR	0	0.021	-0.002	30.399	0.010	0.010	0.000	0.000	0.000	0.000
254	I	255	LEU	0	-0.017	-0.005	32.624	0.006	0.006	0.000	0.000	0.000	0.000
255	I	256	LEU	0	0.054	0.023	27.149	0.006	0.006	0.000	0.000	0.000	0.000
256	I	257	ALA	0	0.026	0.013	28.160	0.013	0.013	0.000	0.000	0.000	0.000
257	I	258	GLN	0	-0.049	-0.034	29.170	0.011	0.011	0.000	0.000	0.000	0.000
258	I	259	GLU	-1	-0.791	-0.877	31.612	0.144	0.144	0.000	0.000	0.000	0.000
259	I	260	LEU	0	-0.002	0.011	24.769	0.008	0.008	0.000	0.000	0.000	0.000
260	I	261	ARG	1	0.965	0.988	27.734	-0.145	-0.145	0.000	0.000	0.000	0.000
261	I	262	ARG	1	0.851	0.923	28.995	-0.125	-0.125	0.000	0.000	0.000	0.000
262	I	263	ALA	0	0.016	0.007	28.130	0.004	0.004	0.000	0.000	0.000	0.000
263	I	264	LEU	0	-0.070	-0.026	23.265	0.011	0.011	0.000	0.000	0.000	0.000
264	I	265	SER	0	-0.051	-0.006	27.094	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:2:GLY)