FMO DATABASE

FMODB ID: YV822

Calculation Name: 4JZ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4JZ5

Chain ID: A

ChEMBL ID:

UniProt ID: B6D7J9

Base Structure: X-ray

Registration Date: 2023-09-23

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	206
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2498661.822977
FMO2-HF: Nuclear repulsion	2417113.18058
FMO2-HF: Total energy	-81548.642397
FMO2-MP2: Total energy	-81785.881341

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:-3:GLY)

Summations of interaction energy for fragment #1(A:-3: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.
-1.429	1.06	-0.023	-1.357	-1.108	0.004

Interaction energy analysis for fragmet #1(A:-3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.016

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	-1	HIS	0	0.045	0.022	3.766	-0.462	1.926	-0.023	-1.322	-1.042	0.004
4	A	0	MET	0	-0.034	-0.001	6.754	0.682	0.682	0.000	0.000	0.000	0.000
5	A	1	MET	0	-0.048	-0.023	6.249	-0.166	-0.166	0.000	0.000	0.000	0.000
6	A	2	VAL	0	0.021	0.012	5.469	-0.117	-0.117	0.000	0.000	0.000	0.000
7	A	3	LEU	0	0.044	0.037	7.966	0.139	0.139	0.000	0.000	0.000	0.000
8	A	4	VAL	0	-0.009	-0.004	11.687	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	5	LEU	0	-0.004	0.004	14.238	0.004	0.004	0.000	0.000	0.000	0.000
10	A	6	ASP	-1	-0.788	-0.883	17.898	0.053	0.053	0.000	0.000	0.000	0.000
11	A	7	ILE	0	0.016	0.008	21.137	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	8	SER	0	0.029	0.003	24.328	0.015	0.015	0.000	0.000	0.000	0.000
13	A	9	LYS	1	0.912	0.962	28.002	0.005	0.005	0.000	0.000	0.000	0.000
14	A	10	TRP	0	-0.040	-0.037	29.159	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	11	GLN	0	0.016	0.015	25.075	0.001	0.001	0.000	0.000	0.000	0.000
16	A	12	PRO	0	0.003	0.003	28.428	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	13	THR	0	-0.016	-0.011	29.450	0.000	0.000	0.000	0.000	0.000	0.000
18	A	14	VAL	0	0.034	0.023	23.579	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	15	ASN	0	-0.008	0.001	24.561	0.005	0.005	0.000	0.000	0.000	0.000
20	A	16	TYR	0	0.041	-0.031	22.709	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	17	SER	0	-0.021	-0.002	21.144	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	18	GLY	0	-0.010	-0.011	20.346	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	19	LEU	0	-0.021	-0.020	17.974	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	20	LYS	1	0.848	0.918	16.100	0.265	0.265	0.000	0.000	0.000	0.000
25	A	21	GLU	-1	-0.977	-0.961	14.134	-0.666	-0.666	0.000	0.000	0.000	0.000
26	A	22	ASP	-1	-0.863	-0.933	11.914	-0.833	-0.833	0.000	0.000	0.000	0.000
27	A	23	VAL	0	-0.095	-0.045	11.624	0.014	0.014	0.000	0.000	0.000	0.000
28	A	24	GLY	0	-0.001	-0.001	11.094	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	25	PHE	0	-0.012	-0.029	12.010	0.070	0.070	0.000	0.000	0.000	0.000
30	A	26	VAL	0	0.010	0.006	15.085	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	27	VAL	0	-0.010	0.009	18.482	0.019	0.019	0.000	0.000	0.000	0.000
32	A	28	ILE	0	-0.003	-0.003	21.018	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	29	ARG	1	0.858	0.934	24.597	0.002	0.002	0.000	0.000	0.000	0.000
34	A	30	SER	0	0.004	-0.010	27.709	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	31	SER	0	0.005	-0.008	30.185	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	32	ASN	0	-0.010	0.018	32.383	0.005	0.005	0.000	0.000	0.000	0.000
37	A	33	GLY	0	0.053	0.023	34.993	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	34	THR	0	0.028	-0.017	36.854	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	35	GLN	0	-0.045	0.010	39.235	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	36	LYS	1	0.841	0.898	35.936	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	37	TYR	0	0.032	0.004	34.323	0.005	0.005	0.000	0.000	0.000	0.000
42	A	38	ASP	-1	-0.763	-0.874	31.239	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	39	GLU	-1	-0.763	-0.887	33.414	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	40	ARG	1	0.847	0.927	30.446	0.041	0.041	0.000	0.000	0.000	0.000
45	A	41	LEU	0	0.019	0.027	29.000	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	42	GLU	-1	-0.878	-0.950	29.554	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	43	GLN	0	-0.083	-0.034	29.513	0.000	0.000	0.000	0.000	0.000	0.000
48	A	44	HIS	0	0.037	0.038	25.840	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	45	ALA	0	0.022	0.019	25.879	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	46	LYS	1	0.985	0.992	26.386	0.037	0.037	0.000	0.000	0.000	0.000
51	A	47	GLY	0	-0.037	-0.016	26.659	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	48	LEU	0	-0.018	-0.030	20.651	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	49	ASP	-1	-0.870	-0.935	22.322	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	50	LYS	1	0.906	0.973	24.075	0.115	0.115	0.000	0.000	0.000	0.000
55	A	51	VAL	0	-0.057	-0.031	20.573	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	52	GLY	0	0.060	0.033	19.973	-0.036	-0.036	0.000	0.000	0.000	0.000
57	A	53	MET	0	-0.128	-0.047	15.901	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	54	PRO	0	0.000	0.008	14.822	0.029	0.029	0.000	0.000	0.000	0.000
59	A	55	PHE	0	0.028	-0.010	17.940	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	56	GLY	0	0.067	0.038	20.041	0.022	0.022	0.000	0.000	0.000	0.000
61	A	57	LEU	0	-0.045	-0.015	21.905	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	58	TYR	0	0.082	0.021	24.045	0.020	0.020	0.000	0.000	0.000	0.000
63	A	59	HIS	1	0.740	0.867	26.139	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	60	TYR	0	-0.051	-0.047	29.675	0.009	0.009	0.000	0.000	0.000	0.000
65	A	61	ALA	0	-0.029	-0.023	31.345	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	62	LEU	0	-0.073	-0.045	33.727	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	63	PHE	0	-0.007	0.016	33.998	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	64	GLU	-1	-0.906	-0.982	39.011	0.040	0.040	0.000	0.000	0.000	0.000
69	A	65	GLY	0	0.015	0.018	41.195	0.001	0.001	0.000	0.000	0.000	0.000
70	A	66	GLY	0	0.011	0.002	42.140	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	67	GLN	0	0.026	-0.009	42.282	0.005	0.005	0.000	0.000	0.000	0.000
72	A	68	ASP	-1	-0.792	-0.883	41.697	0.045	0.045	0.000	0.000	0.000	0.000
73	A	69	THR	0	-0.023	-0.022	36.922	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	70	ILE	0	0.007	0.011	37.510	0.003	0.003	0.000	0.000	0.000	0.000
75	A	71	ASN	0	0.015	0.006	38.505	0.001	0.001	0.000	0.000	0.000	0.000
76	A	72	GLU	-1	-0.712	-0.857	35.836	0.051	0.051	0.000	0.000	0.000	0.000
77	A	73	ALA	0	-0.005	0.001	34.021	0.000	0.000	0.000	0.000	0.000	0.000
78	A	74	ASN	0	0.039	0.002	34.302	0.004	0.004	0.000	0.000	0.000	0.000
79	A	75	MET	0	-0.045	0.013	35.410	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	76	LEU	0	-0.008	0.006	28.105	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	77	VAL	0	0.029	0.011	31.468	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	78	SER	0	-0.032	-0.024	33.197	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	79	ALA	0	-0.023	-0.013	31.207	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	80	TYR	0	0.032	0.014	26.464	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	81	LYS	1	0.972	0.979	30.345	-0.049	-0.049	0.000	0.000	0.000	0.000
86	A	82	LYS	1	0.914	0.970	33.343	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	83	CYS	0	-0.040	-0.016	28.324	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	84	ARG	1	0.860	0.904	28.685	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	85	GLN	0	-0.069	-0.019	30.840	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	86	LEU	0	-0.112	-0.064	31.353	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	87	GLY	0	0.009	0.014	30.336	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	88	ALA	0	0.015	0.025	26.206	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	89	GLU	-1	-0.792	-0.886	23.885	0.041	0.041	0.000	0.000	0.000	0.000
94	A	90	PRO	0	-0.069	-0.022	23.006	0.004	0.004	0.000	0.000	0.000	0.000
95	A	91	THR	0	0.013	-0.019	18.735	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	92	PHE	0	-0.064	-0.034	18.656	0.041	0.041	0.000	0.000	0.000	0.000
97	A	93	LEU	0	-0.030	-0.001	21.774	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	94	PHE	0	0.021	0.012	18.955	0.020	0.020	0.000	0.000	0.000	0.000
99	A	95	LEU	0	-0.007	0.006	25.042	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	96	ASH	0	-0.103	-0.090	26.826	0.009	0.009	0.000	0.000	0.000	0.000
101	A	97	TYR	0	0.043	-0.006	27.947	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	98	GLU	-1	-0.808	-0.880	28.822	0.068	0.068	0.000	0.000	0.000	0.000
103	A	99	GLU	-1	-0.865	-0.903	31.337	0.035	0.035	0.000	0.000	0.000	0.000
104	A	100	VAL	0	-0.021	-0.017	35.145	0.004	0.004	0.000	0.000	0.000	0.000
105	A	101	LYS	1	0.935	0.971	37.953	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	102	LEU	0	-0.055	-0.012	38.684	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	103	LYS	1	0.952	0.978	41.919	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	104	SER	0	-0.030	-0.011	44.606	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	105	GLY	0	0.056	0.032	42.864	0.001	0.001	0.000	0.000	0.000	0.000
110	A	106	ASN	0	0.012	0.001	38.005	0.004	0.004	0.000	0.000	0.000	0.000
111	A	107	VAL	0	0.059	0.019	33.858	0.001	0.001	0.000	0.000	0.000	0.000
112	A	108	VAL	0	0.023	0.024	32.860	0.002	0.002	0.000	0.000	0.000	0.000
113	A	109	ASN	0	0.032	0.006	34.431	0.009	0.009	0.000	0.000	0.000	0.000
114	A	110	GLU	-1	-0.821	-0.898	36.716	0.076	0.076	0.000	0.000	0.000	0.000
115	A	111	CYS	0	-0.021	-0.010	31.334	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	112	GLN	0	-0.033	-0.012	30.499	0.008	0.008	0.000	0.000	0.000	0.000
117	A	113	ARG	1	0.846	0.917	33.415	-0.074	-0.074	0.000	0.000	0.000	0.000
118	A	114	PHE	0	-0.005	0.003	30.145	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	115	ILE	0	0.023	-0.006	27.891	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	116	ASP	-1	-0.864	-0.925	30.978	0.133	0.133	0.000	0.000	0.000	0.000
121	A	117	HIS	0	-0.046	-0.026	33.042	0.001	0.001	0.000	0.000	0.000	0.000
122	A	118	VAL	0	0.006	-0.006	29.465	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	119	LYS	1	0.854	0.921	26.138	-0.189	-0.189	0.000	0.000	0.000	0.000
124	A	120	GLY	0	-0.010	0.002	30.304	0.000	0.000	0.000	0.000	0.000	0.000
125	A	121	GLN	0	-0.067	-0.027	33.669	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	122	THR	0	-0.052	-0.034	29.487	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	123	GLY	0	0.009	0.018	29.228	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	124	VAL	0	-0.043	-0.008	24.101	0.015	0.015	0.000	0.000	0.000	0.000
129	A	125	LYS	1	0.919	0.956	20.145	-0.290	-0.290	0.000	0.000	0.000	0.000
130	A	126	VAL	0	0.018	-0.004	23.971	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	127	GLY	0	0.005	0.012	22.357	0.018	0.018	0.000	0.000	0.000	0.000
132	A	128	LEU	0	-0.032	-0.018	23.191	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	129	TYR	0	-0.025	-0.033	22.137	0.022	0.022	0.000	0.000	0.000	0.000
134	A	130	ALA	0	0.026	0.018	24.390	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	131	GLY	0	0.042	0.029	24.549	0.012	0.012	0.000	0.000	0.000	0.000
136	A	132	ASP	-1	-0.756	-0.857	24.275	0.163	0.163	0.000	0.000	0.000	0.000
137	A	133	SER	0	-0.016	-0.013	25.742	0.005	0.005	0.000	0.000	0.000	0.000
138	A	134	PHE	0	0.056	0.033	29.462	0.000	0.000	0.000	0.000	0.000	0.000
139	A	135	TRP	0	0.019	-0.018	23.680	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	136	LYS	1	0.880	0.936	27.695	-0.139	-0.139	0.000	0.000	0.000	0.000
141	A	137	THR	0	-0.038	-0.019	30.125	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	138	HIS	1	0.855	0.932	32.390	-0.098	-0.098	0.000	0.000	0.000	0.000
143	A	139	ASP	-1	-0.863	-0.923	32.264	0.121	0.121	0.000	0.000	0.000	0.000
144	A	140	LEU	0	0.021	-0.008	28.246	0.004	0.004	0.000	0.000	0.000	0.000
145	A	141	ASP	-1	-0.837	-0.892	26.300	0.225	0.225	0.000	0.000	0.000	0.000
146	A	142	LYS	1	0.857	0.930	28.255	-0.119	-0.119	0.000	0.000	0.000	0.000
147	A	143	VAL	0	-0.043	-0.004	28.732	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	144	LYS	1	0.915	0.959	27.783	-0.151	-0.151	0.000	0.000	0.000	0.000
149	A	145	HIS	0	0.040	0.004	22.685	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	146	ASP	-1	-0.817	-0.900	21.688	0.258	0.258	0.000	0.000	0.000	0.000
151	A	147	LEU	0	-0.051	-0.039	16.074	0.041	0.041	0.000	0.000	0.000	0.000
152	A	148	ARG	1	0.805	0.893	19.429	-0.331	-0.331	0.000	0.000	0.000	0.000
153	A	149	TRP	0	-0.026	-0.007	18.662	0.044	0.044	0.000	0.000	0.000	0.000
154	A	150	VAL	0	0.016	0.005	19.412	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	151	ALA	0	0.033	0.027	19.973	0.006	0.006	0.000	0.000	0.000	0.000
156	A	152	ARG	1	0.848	0.909	21.365	-0.108	-0.108	0.000	0.000	0.000	0.000
157	A	153	TYR	0	0.067	0.009	21.156	0.001	0.001	0.000	0.000	0.000	0.000
158	A	154	GLY	0	-0.033	-0.001	23.082	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	155	VAL	0	-0.028	-0.026	23.831	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	156	ASP	-1	-0.773	-0.844	23.736	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	157	ASN	0	0.013	-0.002	22.123	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	158	GLY	0	0.036	0.019	21.315	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	159	LYS	1	0.892	0.937	16.523	0.232	0.232	0.000	0.000	0.000	0.000
164	A	160	PRO	0	0.004	0.006	14.013	0.022	0.022	0.000	0.000	0.000	0.000
165	A	161	SER	0	0.067	0.044	17.167	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	162	THR	0	-0.048	-0.038	19.179	0.019	0.019	0.000	0.000	0.000	0.000
167	A	163	LYS	1	0.992	1.001	13.679	-0.368	-0.368	0.000	0.000	0.000	0.000
168	A	164	PRO	0	-0.031	-0.018	18.400	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	165	SER	0	-0.072	-0.062	21.257	0.012	0.012	0.000	0.000	0.000	0.000
170	A	166	ILE	0	0.004	0.012	22.500	0.002	0.002	0.000	0.000	0.000	0.000
171	A	167	PRO	0	0.038	0.008	19.361	0.011	0.011	0.000	0.000	0.000	0.000
172	A	168	TYR	0	-0.026	-0.011	12.833	-0.053	-0.053	0.000	0.000	0.000	0.000
173	A	169	ASP	-1	-0.797	-0.885	15.057	0.544	0.544	0.000	0.000	0.000	0.000
174	A	170	LEU	0	-0.059	-0.036	13.755	0.073	0.073	0.000	0.000	0.000	0.000
175	A	171	TRP	0	-0.055	-0.027	14.203	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	172	GLN	0	0.064	0.059	16.136	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	173	TYR	0	0.004	-0.017	14.069	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	174	THR	0	-0.074	-0.046	18.860	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	175	SER	0	0.035	0.004	21.382	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	176	LYS	1	0.854	0.925	23.418	0.020	0.020	0.000	0.000	0.000	0.000
181	A	177	GLY	0	0.026	0.017	20.793	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	178	ARG	1	0.952	0.967	20.819	0.206	0.206	0.000	0.000	0.000	0.000
183	A	179	ILE	0	0.048	0.015	18.093	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	180	LYS	1	0.986	0.987	20.923	0.255	0.255	0.000	0.000	0.000	0.000
185	A	181	ALA	0	-0.024	-0.003	21.617	0.016	0.016	0.000	0.000	0.000	0.000
186	A	182	ILE	0	0.009	0.002	22.175	0.018	0.018	0.000	0.000	0.000	0.000
187	A	183	ALA	0	-0.002	0.007	25.165	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	184	SER	0	-0.021	-0.011	27.735	0.000	0.000	0.000	0.000	0.000	0.000
189	A	185	PRO	0	0.006	0.012	25.638	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	186	VAL	0	-0.021	-0.011	20.804	0.006	0.006	0.000	0.000	0.000	0.000
191	A	187	ASP	-1	-0.787	-0.876	21.370	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	188	MET	0	-0.116	-0.049	15.662	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	189	ASN	0	0.003	-0.017	15.502	0.058	0.058	0.000	0.000	0.000	0.000
194	A	190	THR	0	-0.036	-0.026	10.007	0.007	0.007	0.000	0.000	0.000	0.000
195	A	191	CYS	0	0.013	0.000	9.756	-0.040	-0.040	0.000	0.000	0.000	0.000
196	A	192	SER	0	0.034	0.033	7.329	0.023	0.023	0.000	0.000	0.000	0.000
197	A	193	SER	0	0.060	0.002	4.113	-0.089	0.012	0.000	-0.035	-0.066	0.000
198	A	194	ASP	-1	-0.907	-0.942	6.432	0.853	0.853	0.000	0.000	0.000	0.000
199	A	195	ILE	0	0.029	0.014	9.685	-0.281	-0.281	0.000	0.000	0.000	0.000
200	A	196	LEU	0	-0.022	-0.006	8.103	-0.183	-0.183	0.000	0.000	0.000	0.000
201	A	197	ASN	0	-0.030	-0.023	10.015	-0.168	-0.168	0.000	0.000	0.000	0.000
202	A	198	LYS	1	0.967	0.994	11.672	-0.573	-0.573	0.000	0.000	0.000	0.000
203	A	199	LEU	0	-0.035	-0.014	13.315	-0.081	-0.081	0.000	0.000	0.000	0.000
204	A	200	LYS	1	0.913	0.958	10.472	-0.049	-0.049	0.000	0.000	0.000	0.000
205	A	201	GLY	0	0.038	0.035	15.748	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	202	SER	0	-0.082	-0.026	15.161	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:GLY)