FMO DATABASE

FMODB ID: G6641

Calculation Name: 4XD9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XD9

Chain ID: A

ChEMBL ID:

UniProt ID: C8VMF9

Base Structure: X-ray

Registration Date: 2023-06-21

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
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2901257.466937
FMO2-HF: Nuclear repulsion	2807719.15528
FMO2-HF: Total energy	-93538.311657
FMO2-MP2: Total energy	-93806.206239

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:19:LYS)

Summations of interaction energy for fragment #1(A:19:LYS)

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.
-100.281	-100.811	21.311	-12.137	-8.643	-0.122

Interaction energy analysis for fragmet #1(A:19:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.889

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	21	PRO	0	-0.008	-0.011	3.309	-3.683	-1.496	0.040	-1.126	-1.101	0.000
4	A	22	GLN	0	-0.027	-0.004	4.403	-1.983	-1.793	-0.001	-0.016	-0.173	0.000
5	A	23	LEU	0	-0.016	-0.008	6.935	1.026	1.026	0.000	0.000	0.000	0.000
6	A	24	ILE	0	-0.025	-0.023	10.103	1.269	1.269	0.000	0.000	0.000	0.000
7	A	25	GLU	-1	-0.954	-0.964	7.161	-31.092	-31.092	0.000	0.000	0.000	0.000
8	A	26	GLY	0	0.024	0.015	7.780	2.269	2.269	0.000	0.000	0.000	0.000
9	A	27	ALA	0	-0.050	-0.023	9.720	1.002	1.002	0.000	0.000	0.000	0.000
10	A	28	LYS	1	0.869	0.923	8.631	19.607	19.607	0.000	0.000	0.000	0.000
11	A	29	ARG	1	0.886	0.942	3.942	58.320	58.635	0.002	-0.050	-0.267	0.000
12	A	30	VAL	0	0.005	0.000	8.049	1.403	1.403	0.000	0.000	0.000	0.000
13	A	31	LEU	0	-0.006	-0.007	10.204	-0.522	-0.522	0.000	0.000	0.000	0.000
14	A	32	LEU	0	-0.013	-0.001	11.723	2.027	2.027	0.000	0.000	0.000	0.000
15	A	33	LEU	0	-0.015	-0.001	15.150	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	34	HIS	0	0.021	0.009	17.086	1.147	1.147	0.000	0.000	0.000	0.000
17	A	35	GLY	0	0.014	0.003	20.716	-0.224	-0.224	0.000	0.000	0.000	0.000
18	A	36	SER	0	-0.022	-0.051	23.464	-0.058	-0.058	0.000	0.000	0.000	0.000
19	A	37	LYS	1	0.882	0.940	26.669	9.985	9.985	0.000	0.000	0.000	0.000
20	A	38	CYS	0	0.010	0.019	25.149	0.215	0.215	0.000	0.000	0.000	0.000
21	A	39	PRO	0	0.033	0.017	27.102	0.008	0.008	0.000	0.000	0.000	0.000
22	A	40	THR	0	0.060	0.013	27.823	-0.397	-0.397	0.000	0.000	0.000	0.000
23	A	41	PRO	0	0.047	0.027	27.813	-0.375	-0.375	0.000	0.000	0.000	0.000
24	A	42	LEU	0	0.044	0.023	25.053	-0.306	-0.306	0.000	0.000	0.000	0.000
25	A	43	HIS	0	-0.003	0.004	23.434	-0.985	-0.985	0.000	0.000	0.000	0.000
26	A	44	THR	0	-0.021	-0.015	23.078	-0.604	-0.604	0.000	0.000	0.000	0.000
27	A	45	VAL	0	-0.014	0.000	22.727	-0.342	-0.342	0.000	0.000	0.000	0.000
28	A	46	LEU	0	-0.004	-0.001	18.802	-0.532	-0.532	0.000	0.000	0.000	0.000
29	A	47	LYS	1	0.846	0.940	18.792	11.434	11.434	0.000	0.000	0.000	0.000
30	A	48	VAL	0	-0.010	-0.003	19.530	-0.546	-0.546	0.000	0.000	0.000	0.000
31	A	49	PHE	0	0.031	-0.006	18.099	-0.198	-0.198	0.000	0.000	0.000	0.000
32	A	50	HIS	0	0.026	0.030	12.268	-0.889	-0.889	0.000	0.000	0.000	0.000
33	A	51	SER	0	-0.043	-0.016	15.340	-0.485	-0.485	0.000	0.000	0.000	0.000
34	A	52	LEU	0	-0.045	-0.034	17.436	-0.155	-0.155	0.000	0.000	0.000	0.000
35	A	53	THR	0	0.024	0.017	13.278	0.273	0.273	0.000	0.000	0.000	0.000
36	A	54	THR	0	-0.056	0.003	12.451	-1.988	-1.988	0.000	0.000	0.000	0.000
37	A	55	PRO	0	-0.022	-0.027	10.460	1.139	1.139	0.000	0.000	0.000	0.000
38	A	56	HIS	0	-0.011	-0.007	7.943	-1.998	-1.998	0.000	0.000	0.000	0.000
39	A	57	SER	0	0.066	0.030	8.905	-1.032	-1.032	0.000	0.000	0.000	0.000
40	A	58	VAL	0	-0.027	-0.015	7.500	-0.320	-0.320	0.000	0.000	0.000	0.000
41	A	59	LEU	0	0.004	0.016	10.584	1.245	1.245	0.000	0.000	0.000	0.000
42	A	60	PHE	0	0.009	-0.008	13.554	0.226	0.226	0.000	0.000	0.000	0.000
43	A	61	HIS	0	0.025	-0.007	15.159	1.488	1.488	0.000	0.000	0.000	0.000
44	A	62	LYS	1	0.908	0.969	17.905	15.694	15.694	0.000	0.000	0.000	0.000
45	A	63	LYS	1	0.899	0.952	19.641	13.390	13.390	0.000	0.000	0.000	0.000
46	A	64	ASN	0	-0.042	-0.017	17.872	0.018	0.018	0.000	0.000	0.000	0.000
47	A	65	GLU	-1	-0.834	-0.892	21.452	-11.023	-11.023	0.000	0.000	0.000	0.000
48	A	66	ASN	0	-0.036	-0.030	22.932	-0.165	-0.165	0.000	0.000	0.000	0.000
49	A	67	ILE	0	-0.004	0.017	18.229	-0.229	-0.229	0.000	0.000	0.000	0.000
50	A	68	HIS	0	-0.001	-0.015	22.381	0.212	0.212	0.000	0.000	0.000	0.000
51	A	69	PRO	0	0.074	0.039	20.552	0.238	0.238	0.000	0.000	0.000	0.000
52	A	70	PHE	0	-0.021	-0.022	22.461	-0.079	-0.079	0.000	0.000	0.000	0.000
53	A	71	GLU	-1	-0.922	-0.944	25.527	-10.571	-10.571	0.000	0.000	0.000	0.000
54	A	72	SER	0	0.028	0.003	22.701	-0.096	-0.096	0.000	0.000	0.000	0.000
55	A	73	THR	0	-0.037	-0.031	18.575	0.194	0.194	0.000	0.000	0.000	0.000
56	A	74	GLU	-1	-0.885	-0.924	17.766	-16.063	-16.063	0.000	0.000	0.000	0.000
57	A	75	SER	0	0.022	-0.006	16.683	-1.195	-1.195	0.000	0.000	0.000	0.000
58	A	76	LEU	0	-0.025	-0.020	14.944	-1.171	-1.171	0.000	0.000	0.000	0.000
59	A	77	GLU	-1	-0.735	-0.860	13.638	-19.995	-19.995	0.000	0.000	0.000	0.000
60	A	78	PHE	0	-0.038	-0.006	12.050	-2.375	-2.375	0.000	0.000	0.000	0.000
61	A	79	LEU	0	-0.037	-0.031	11.027	-2.142	-2.142	0.000	0.000	0.000	0.000
62	A	80	ALA	0	0.033	0.018	9.497	-2.811	-2.811	0.000	0.000	0.000	0.000
63	A	81	ASN	0	0.040	0.009	7.761	-5.630	-5.630	0.000	0.000	0.000	0.000
64	A	82	LYS	1	0.905	0.976	6.536	20.039	20.039	0.000	0.000	0.000	0.000
65	A	83	ASN	0	-0.094	-0.061	5.426	-3.034	-3.034	0.000	0.000	0.000	0.000
66	A	84	ASP	-1	-0.813	-0.873	1.645	-128.203	-131.539	21.271	-10.932	-7.003	-0.122
67	A	85	CYS	0	-0.090	-0.040	4.594	-0.977	-0.863	-0.001	-0.013	-0.099	0.000
68	A	86	GLY	0	0.103	0.054	7.314	1.858	1.858	0.000	0.000	0.000	0.000
69	A	87	MET	0	-0.041	-0.009	9.823	3.315	3.315	0.000	0.000	0.000	0.000
70	A	88	VAL	0	-0.001	0.004	11.822	-1.488	-1.488	0.000	0.000	0.000	0.000
71	A	89	ILE	0	-0.026	-0.007	14.330	1.479	1.479	0.000	0.000	0.000	0.000
72	A	90	PHE	0	0.040	-0.001	17.335	-0.139	-0.139	0.000	0.000	0.000	0.000
73	A	91	GLY	0	0.017	0.026	19.488	0.743	0.743	0.000	0.000	0.000	0.000
74	A	92	SER	0	-0.004	-0.009	22.622	0.046	0.046	0.000	0.000	0.000	0.000
75	A	93	SER	0	0.057	0.015	25.501	0.294	0.294	0.000	0.000	0.000	0.000
76	A	94	ASN	0	0.004	0.007	29.297	0.384	0.384	0.000	0.000	0.000	0.000
77	A	95	LYS	1	1.013	0.987	32.328	8.446	8.446	0.000	0.000	0.000	0.000
78	A	96	LYS	1	0.959	0.994	34.296	8.884	8.884	0.000	0.000	0.000	0.000
79	A	97	ARG	1	0.933	0.971	29.685	10.511	10.511	0.000	0.000	0.000	0.000
80	A	98	PRO	0	0.012	0.023	30.709	-0.364	-0.364	0.000	0.000	0.000	0.000
81	A	99	ASN	0	-0.010	-0.022	29.060	-0.139	-0.139	0.000	0.000	0.000	0.000
82	A	100	CYS	0	-0.024	0.007	27.009	-0.079	-0.079	0.000	0.000	0.000	0.000
83	A	101	LEU	0	0.040	0.015	21.552	-0.364	-0.364	0.000	0.000	0.000	0.000
84	A	102	THR	0	-0.033	-0.022	20.948	0.374	0.374	0.000	0.000	0.000	0.000
85	A	103	ILE	0	0.021	0.012	18.081	-0.799	-0.799	0.000	0.000	0.000	0.000
86	A	104	ALA	0	0.015	0.003	16.890	0.738	0.738	0.000	0.000	0.000	0.000
87	A	105	ARG	1	0.773	0.853	14.656	15.668	15.668	0.000	0.000	0.000	0.000
88	A	106	ILE	0	-0.037	-0.014	10.761	1.065	1.065	0.000	0.000	0.000	0.000
89	A	107	PHE	0	0.013	-0.004	11.733	-1.254	-1.254	0.000	0.000	0.000	0.000
90	A	108	ASP	-1	-0.887	-0.939	10.088	-21.604	-21.604	0.000	0.000	0.000	0.000
91	A	109	SER	0	-0.030	-0.012	9.312	0.136	0.136	0.000	0.000	0.000	0.000
92	A	110	LYS	1	0.972	0.998	10.604	18.298	18.298	0.000	0.000	0.000	0.000
93	A	111	VAL	0	-0.022	-0.018	14.108	-0.770	-0.770	0.000	0.000	0.000	0.000
94	A	112	LEU	0	-0.059	-0.021	15.735	0.784	0.784	0.000	0.000	0.000	0.000
95	A	113	ASP	-1	-0.772	-0.877	17.615	-15.029	-15.029	0.000	0.000	0.000	0.000
96	A	114	MET	0	-0.032	-0.030	19.364	-1.040	-1.040	0.000	0.000	0.000	0.000
97	A	115	ALA	0	0.038	0.012	21.635	0.800	0.800	0.000	0.000	0.000	0.000
98	A	116	GLU	-1	-0.820	-0.887	23.330	-11.640	-11.640	0.000	0.000	0.000	0.000
99	A	117	LEU	0	0.004	0.004	24.086	0.424	0.424	0.000	0.000	0.000	0.000
100	A	118	LEU	0	-0.031	-0.026	27.058	-0.187	-0.187	0.000	0.000	0.000	0.000
101	A	119	LEU	0	-0.019	-0.014	28.290	0.195	0.195	0.000	0.000	0.000	0.000
102	A	120	LEU	0	-0.035	-0.026	30.421	0.251	0.251	0.000	0.000	0.000	0.000
103	A	121	PRO	0	-0.057	-0.033	33.853	-0.156	-0.156	0.000	0.000	0.000	0.000
104	A	122	ASP	-1	-0.770	-0.878	36.063	-8.481	-8.481	0.000	0.000	0.000	0.000
105	A	123	ALA	0	-0.001	0.011	37.025	0.141	0.141	0.000	0.000	0.000	0.000
106	A	124	ASN	0	-0.083	-0.068	39.679	0.292	0.292	0.000	0.000	0.000	0.000
107	A	125	GLY	0	-0.014	0.006	40.777	0.163	0.163	0.000	0.000	0.000	0.000
108	A	126	GLU	-1	-0.944	-0.948	38.402	-7.997	-7.997	0.000	0.000	0.000	0.000
109	A	127	GLY	0	-0.090	-0.052	36.216	-0.112	-0.112	0.000	0.000	0.000	0.000
110	A	128	ILE	0	-0.022	-0.024	29.389	-0.128	-0.128	0.000	0.000	0.000	0.000
111	A	129	PRO	0	0.027	0.010	31.791	-0.146	-0.146	0.000	0.000	0.000	0.000
112	A	130	GLU	-1	-0.875	-0.935	28.193	-11.390	-11.390	0.000	0.000	0.000	0.000
113	A	131	MET	0	-0.034	-0.009	26.420	0.122	0.122	0.000	0.000	0.000	0.000
114	A	132	ASN	0	-0.024	-0.033	22.386	-0.038	-0.038	0.000	0.000	0.000	0.000
115	A	133	ARG	1	0.940	0.971	21.487	11.819	11.819	0.000	0.000	0.000	0.000
116	A	134	LEU	0	0.037	0.030	23.083	0.486	0.486	0.000	0.000	0.000	0.000
117	A	135	SER	0	0.069	0.008	24.928	0.563	0.563	0.000	0.000	0.000	0.000
118	A	136	MET	0	-0.007	-0.004	26.238	-0.595	-0.595	0.000	0.000	0.000	0.000
119	A	137	HIS	0	-0.003	0.014	28.270	-0.251	-0.251	0.000	0.000	0.000	0.000
120	A	138	VAL	0	0.036	0.018	23.897	0.149	0.149	0.000	0.000	0.000	0.000
121	A	139	ALA	0	0.013	0.014	22.530	-0.232	-0.232	0.000	0.000	0.000	0.000
122	A	140	ILE	0	-0.015	-0.026	17.411	-0.086	-0.086	0.000	0.000	0.000	0.000
123	A	141	GLY	0	0.063	0.037	16.911	-0.291	-0.291	0.000	0.000	0.000	0.000
124	A	142	LEU	0	-0.039	0.004	17.594	-0.332	-0.332	0.000	0.000	0.000	0.000
125	A	143	ARG	1	0.896	0.949	18.797	15.244	15.244	0.000	0.000	0.000	0.000
126	A	144	PRO	0	-0.007	0.023	20.480	0.671	0.671	0.000	0.000	0.000	0.000
127	A	145	LEU	0	0.008	0.005	23.476	-0.077	-0.077	0.000	0.000	0.000	0.000
128	A	146	MET	0	-0.025	-0.015	21.051	-0.071	-0.071	0.000	0.000	0.000	0.000
129	A	147	LEU	0	-0.008	0.000	26.531	0.280	0.280	0.000	0.000	0.000	0.000
130	A	148	PHE	0	0.019	0.003	24.264	-0.091	-0.091	0.000	0.000	0.000	0.000
131	A	149	SER	0	0.000	-0.001	30.303	0.182	0.182	0.000	0.000	0.000	0.000
132	A	150	GLY	0	0.068	0.026	33.845	-0.132	-0.132	0.000	0.000	0.000	0.000
133	A	151	SER	0	-0.069	-0.080	35.322	-0.220	-0.220	0.000	0.000	0.000	0.000
134	A	152	ALA	0	0.057	0.026	34.074	-0.087	-0.087	0.000	0.000	0.000	0.000
135	A	153	TRP	0	-0.080	-0.047	27.971	-0.422	-0.422	0.000	0.000	0.000	0.000
136	A	154	ASP	-1	-0.934	-0.968	31.455	-9.401	-9.401	0.000	0.000	0.000	0.000
137	A	155	ASP	-1	-0.816	-0.870	34.088	-8.685	-8.685	0.000	0.000	0.000	0.000
138	A	156	THR	0	-0.055	-0.039	31.942	-0.219	-0.219	0.000	0.000	0.000	0.000
139	A	157	THR	0	-0.092	-0.063	32.410	-0.122	-0.122	0.000	0.000	0.000	0.000
140	A	158	SER	0	0.026	0.026	33.107	-0.088	-0.088	0.000	0.000	0.000	0.000
141	A	159	THR	0	-0.003	-0.027	28.864	-0.273	-0.273	0.000	0.000	0.000	0.000
142	A	160	THR	0	0.005	0.004	28.122	-0.462	-0.462	0.000	0.000	0.000	0.000
143	A	161	HIS	0	0.065	0.028	27.764	-0.452	-0.452	0.000	0.000	0.000	0.000
144	A	162	THR	0	0.015	0.014	25.908	-0.328	-0.328	0.000	0.000	0.000	0.000
145	A	163	MET	0	-0.039	-0.004	23.157	-0.540	-0.540	0.000	0.000	0.000	0.000
146	A	164	LEU	0	0.010	-0.005	23.109	-0.649	-0.649	0.000	0.000	0.000	0.000
147	A	165	LYS	1	0.901	0.961	23.536	10.483	10.483	0.000	0.000	0.000	0.000
148	A	166	SER	0	-0.010	0.004	20.718	-0.755	-0.755	0.000	0.000	0.000	0.000
149	A	167	MET	0	-0.022	-0.004	19.006	-0.678	-0.678	0.000	0.000	0.000	0.000
150	A	168	LEU	0	0.012	0.005	18.715	-0.807	-0.807	0.000	0.000	0.000	0.000
151	A	169	VAL	0	0.016	0.002	19.959	-0.404	-0.404	0.000	0.000	0.000	0.000
152	A	170	ASP	-1	-0.815	-0.882	14.938	-21.403	-21.403	0.000	0.000	0.000	0.000
153	A	171	LEU	0	-0.018	-0.002	15.219	-1.402	-1.402	0.000	0.000	0.000	0.000
154	A	172	PHE	0	0.003	-0.020	15.903	-0.635	-0.635	0.000	0.000	0.000	0.000
155	A	173	LYS	1	0.801	0.908	13.450	21.815	21.815	0.000	0.000	0.000	0.000
156	A	174	GLY	0	-0.007	0.003	14.566	0.332	0.332	0.000	0.000	0.000	0.000
157	A	175	GLU	-1	-0.874	-0.953	11.461	-26.947	-26.947	0.000	0.000	0.000	0.000
158	A	176	THR	0	-0.035	-0.010	14.654	1.246	1.246	0.000	0.000	0.000	0.000
159	A	177	SER	0	0.021	-0.007	16.493	-0.384	-0.384	0.000	0.000	0.000	0.000
160	A	178	ASP	-1	-0.822	-0.895	19.118	-13.154	-13.154	0.000	0.000	0.000	0.000
161	A	179	LYS	1	0.845	0.910	22.122	13.152	13.152	0.000	0.000	0.000	0.000
162	A	180	ILE	0	-0.018	-0.017	23.053	-0.709	-0.709	0.000	0.000	0.000	0.000
163	A	181	ASP	-1	-0.839	-0.901	25.180	-10.638	-10.638	0.000	0.000	0.000	0.000
164	A	182	VAL	0	0.018	-0.001	27.328	-0.125	-0.125	0.000	0.000	0.000	0.000
165	A	183	GLU	-1	-0.908	-0.951	28.622	-9.692	-9.692	0.000	0.000	0.000	0.000
166	A	184	GLY	0	-0.052	-0.029	25.513	-0.156	-0.156	0.000	0.000	0.000	0.000
167	A	185	LEU	0	-0.050	-0.018	25.791	-0.340	-0.340	0.000	0.000	0.000	0.000
168	A	186	GLN	0	-0.025	-0.017	26.930	0.338	0.338	0.000	0.000	0.000	0.000
169	A	187	TYR	0	-0.029	-0.036	21.136	0.515	0.515	0.000	0.000	0.000	0.000
170	A	188	ALA	0	0.005	0.008	26.984	-0.291	-0.291	0.000	0.000	0.000	0.000
171	A	189	LEU	0	-0.016	-0.001	23.469	0.107	0.107	0.000	0.000	0.000	0.000
172	A	190	MET	0	-0.028	-0.005	27.129	0.128	0.128	0.000	0.000	0.000	0.000
173	A	191	VAL	0	0.016	-0.007	25.792	-0.093	-0.093	0.000	0.000	0.000	0.000
174	A	192	GLY	0	0.008	0.013	29.203	0.105	0.105	0.000	0.000	0.000	0.000
175	A	193	ALA	0	-0.041	-0.032	32.310	-0.090	-0.090	0.000	0.000	0.000	0.000
176	A	194	GLU	-1	-0.829	-0.899	33.756	-8.236	-8.236	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.826	-0.882	37.139	-8.396	-8.396	0.000	0.000	0.000	0.000
178	A	196	PRO	0	-0.017	0.009	37.799	0.077	0.077	0.000	0.000	0.000	0.000
179	A	197	THR	0	0.030	0.004	39.669	0.226	0.226	0.000	0.000	0.000	0.000
180	A	198	ALA	0	0.008	-0.006	41.526	-0.154	-0.154	0.000	0.000	0.000	0.000
181	A	199	GLY	0	-0.008	-0.003	42.374	0.116	0.116	0.000	0.000	0.000	0.000
182	A	200	LEU	0	-0.034	-0.004	39.124	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	201	ALA	0	-0.050	-0.022	34.748	-0.104	-0.104	0.000	0.000	0.000	0.000
184	A	202	PRO	0	0.066	0.023	32.710	0.094	0.094	0.000	0.000	0.000	0.000
185	A	203	ILE	0	0.021	0.014	33.497	-0.277	-0.277	0.000	0.000	0.000	0.000
186	A	204	ILE	0	-0.037	-0.010	27.235	0.017	0.017	0.000	0.000	0.000	0.000
187	A	205	HIS	1	0.742	0.839	31.578	9.071	9.071	0.000	0.000	0.000	0.000
188	A	206	LEU	0	0.004	0.009	24.634	-0.125	-0.125	0.000	0.000	0.000	0.000
189	A	207	ARG	1	0.837	0.890	29.000	9.811	9.811	0.000	0.000	0.000	0.000
190	A	208	TRP	0	0.051	0.023	23.267	-0.155	-0.155	0.000	0.000	0.000	0.000
191	A	209	TYR	0	0.019	0.004	28.956	0.323	0.323	0.000	0.000	0.000	0.000
192	A	210	LYS	1	0.906	0.955	29.845	9.800	9.800	0.000	0.000	0.000	0.000
193	A	211	ILE	0	-0.021	-0.021	29.979	0.368	0.368	0.000	0.000	0.000	0.000
194	A	212	VAL	0	0.016	0.013	33.042	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	213	THR	0	0.001	0.004	35.614	0.096	0.096	0.000	0.000	0.000	0.000
196	A	214	LYS	1	0.881	0.938	38.202	7.434	7.434	0.000	0.000	0.000	0.000
197	A	215	ARG	1	0.975	0.974	41.950	6.859	6.859	0.000	0.000	0.000	0.000
198	A	216	SER	0	0.013	-0.009	44.306	0.146	0.146	0.000	0.000	0.000	0.000
199	A	217	GLY	0	-0.021	0.000	46.259	0.135	0.135	0.000	0.000	0.000	0.000
200	A	218	HIS	0	-0.002	0.000	45.655	0.028	0.028	0.000	0.000	0.000	0.000
201	A	219	LYS	1	0.938	0.956	43.870	6.712	6.712	0.000	0.000	0.000	0.000
202	A	220	LEU	0	0.034	0.030	39.164	-0.158	-0.158	0.000	0.000	0.000	0.000
203	A	221	PRO	0	0.030	0.021	38.085	0.214	0.214	0.000	0.000	0.000	0.000
204	A	222	ARG	1	0.850	0.899	40.468	7.459	7.459	0.000	0.000	0.000	0.000
205	A	223	VAL	0	0.027	0.004	35.833	-0.068	-0.068	0.000	0.000	0.000	0.000
206	A	224	GLU	-1	-0.806	-0.865	38.125	-7.325	-7.325	0.000	0.000	0.000	0.000
207	A	225	LEU	0	-0.013	-0.005	33.461	-0.248	-0.248	0.000	0.000	0.000	0.000
208	A	226	GLU	-1	-0.895	-0.950	34.432	-8.683	-8.683	0.000	0.000	0.000	0.000
209	A	227	GLU	-1	-0.877	-0.929	33.404	-9.039	-9.039	0.000	0.000	0.000	0.000
210	A	228	ILE	0	-0.064	-0.026	27.993	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	229	GLY	0	0.026	0.013	27.813	-0.202	-0.202	0.000	0.000	0.000	0.000
212	A	230	PRO	0	-0.031	-0.012	26.039	0.362	0.362	0.000	0.000	0.000	0.000
213	A	231	LYS	1	0.882	0.925	29.149	8.669	8.669	0.000	0.000	0.000	0.000
214	A	232	LEU	0	-0.017	-0.003	25.811	0.082	0.082	0.000	0.000	0.000	0.000
215	A	233	ASP	-1	-0.747	-0.821	30.079	-9.295	-9.295	0.000	0.000	0.000	0.000
216	A	234	PHE	0	0.033	0.002	25.777	-0.159	-0.159	0.000	0.000	0.000	0.000
217	A	235	LYS	1	0.994	1.004	30.741	9.086	9.086	0.000	0.000	0.000	0.000
218	A	236	VAL	0	-0.020	-0.006	28.535	-0.310	-0.310	0.000	0.000	0.000	0.000
219	A	237	GLY	0	-0.021	-0.012	29.196	0.410	0.410	0.000	0.000	0.000	0.000
220	A	238	ARG	1	0.748	0.849	28.126	11.260	11.260	0.000	0.000	0.000	0.000
221	A	239	ILE	0	0.027	0.004	26.478	-0.437	-0.437	0.000	0.000	0.000	0.000
222	A	240	GLN	0	-0.019	-0.008	22.006	0.615	0.615	0.000	0.000	0.000	0.000
223	A	241	GLU	-1	-0.806	-0.892	23.741	-11.607	-11.607	0.000	0.000	0.000	0.000
224	A	242	ALA	0	0.051	0.035	20.844	-0.117	-0.117	0.000	0.000	0.000	0.000
225	A	243	PRO	0	0.010	-0.005	21.253	0.598	0.598	0.000	0.000	0.000	0.000
226	A	244	ARG	1	0.861	0.911	22.559	10.672	10.672	0.000	0.000	0.000	0.000
227	A	245	ASP	-1	-0.896	-0.937	23.080	-12.016	-12.016	0.000	0.000	0.000	0.000
228	A	246	VAL	0	0.053	0.017	17.398	-0.318	-0.318	0.000	0.000	0.000	0.000
229	A	247	MET	0	-0.023	-0.007	18.285	-0.608	-0.608	0.000	0.000	0.000	0.000
230	A	248	LYS	1	0.928	0.943	19.284	12.036	12.036	0.000	0.000	0.000	0.000
231	A	249	GLU	-1	-0.827	-0.892	16.283	-14.948	-14.948	0.000	0.000	0.000	0.000
232	A	250	ALA	0	-0.005	-0.006	14.934	-0.589	-0.589	0.000	0.000	0.000	0.000
233	A	251	MET	0	-0.097	-0.045	15.393	-0.505	-0.505	0.000	0.000	0.000	0.000
234	A	252	LYS	1	0.787	0.898	16.708	14.932	14.932	0.000	0.000	0.000	0.000
235	A	253	GLN	0	0.004	0.005	15.413	-1.075	-1.075	0.000	0.000	0.000	0.000
236	A	254	GLY	0	0.000	0.007	14.856	0.999	0.999	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:LYS)