FMO DATABASE

FMODB ID: N2QQQ

Calculation Name: 2P19-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2P19

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NTZ4

Base Structure: X-ray

Registration Date: 2025-07-10

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	OptAll
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	278
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1272086.76614
FMO2-HF: Nuclear repulsion	1216270.484129
FMO2-HF: Total energy	-55816.282011
FMO2-MP2: Total energy	-55980.770857

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:2:LYS)

Summations of interaction energy for fragment #1(A:2: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.
-3.102	0.173	3.047	-3.236	-3.084	-0.012

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.218 / q_NPA : 0.062

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].
4	A	3	ASN	0	-0.113	0.048	4.387	-0.126	0.158	0.000	-0.121	-0.163	0.000
5	A	4	ALA	0	0.147	-0.057	3.268	-1.770	0.239	-0.003	-1.001	-1.005	0.001
6	A	4	ALA	0	-0.078	0.098	4.632	0.120	0.163	-0.001	-0.004	-0.037	0.000
7	A	5	ASN	0	0.082	-0.082	3.694	0.308	0.681	0.009	-0.128	-0.253	0.000
8	A	5	ASN	0	-0.127	0.044	2.433	-0.817	-0.224	3.044	-1.972	-1.664	-0.013
9	A	6	LEU	0	0.053	-0.103	4.772	-0.075	-0.102	-0.002	-0.010	0.038	0.000
10	A	6	LEU	0	-0.063	0.121	8.602	0.028	0.028	0.000	0.000	0.000	0.000
11	A	7	ASP	0	0.065	-0.104	8.342	0.114	0.114	0.000	0.000	0.000	0.000
12	A	7	ASP	-1	-0.912	-0.828	8.042	-1.168	-1.168	0.000	0.000	0.000	0.000
13	A	8	PRO	0	0.013	-0.091	9.573	0.098	0.098	0.000	0.000	0.000	0.000
14	A	9	LYS	0	0.052	-0.015	12.893	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	9	LYS	1	0.819	1.053	11.770	0.624	0.624	0.000	0.000	0.000	0.000
16	A	10	THR	0	-0.002	-0.099	15.859	0.021	0.021	0.000	0.000	0.000	0.000
17	A	10	THR	0	0.007	0.085	17.664	0.003	0.003	0.000	0.000	0.000	0.000
18	A	11	ARG	0	0.072	-0.055	19.390	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	11	ARG	1	0.905	1.079	22.616	0.149	0.149	0.000	0.000	0.000	0.000
20	A	12	VAL	0	0.104	-0.105	23.026	0.000	0.000	0.000	0.000	0.000	0.000
21	A	12	VAL	0	-0.028	0.131	25.900	0.000	0.000	0.000	0.000	0.000	0.000
22	A	13	LEU	0	-0.049	-0.152	26.492	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	13	LEU	0	-0.067	0.100	26.605	0.001	0.001	0.000	0.000	0.000	0.000
24	A	14	GLU	0	0.091	-0.104	28.986	0.006	0.006	0.000	0.000	0.000	0.000
25	A	14	GLU	-1	-0.892	-0.793	32.225	-0.082	-0.082	0.000	0.000	0.000	0.000
26	A	15	HIS	0	0.046	-0.098	30.880	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	15	HIS	0	-0.113	0.064	30.517	0.002	0.002	0.000	0.000	0.000	0.000
28	A	16	ARG	0	0.050	-0.088	32.927	0.001	0.001	0.000	0.000	0.000	0.000
29	A	16	ARG	1	0.815	1.019	35.752	0.074	0.074	0.000	0.000	0.000	0.000
30	A	17	LEU	0	0.138	-0.078	36.530	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	17	LEU	0	-0.039	0.128	38.025	0.000	0.000	0.000	0.000	0.000	0.000
32	A	18	LEU	0	-0.022	-0.106	39.057	0.001	0.001	0.000	0.000	0.000	0.000
33	A	18	LEU	0	-0.112	0.060	37.845	0.000	0.000	0.000	0.000	0.000	0.000
34	A	19	ALA	0	0.193	-0.057	41.351	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	19	ALA	0	-0.094	0.099	45.481	0.001	0.001	0.000	0.000	0.000	0.000
36	A	20	ALA	0	0.021	-0.156	41.707	0.000	0.000	0.000	0.000	0.000	0.000
37	A	20	ALA	0	-0.062	0.135	41.825	0.000	0.000	0.000	0.000	0.000	0.000
38	A	21	SER	0	0.073	-0.050	42.357	0.003	0.003	0.000	0.000	0.000	0.000
39	A	21	SER	0	-0.030	0.060	41.901	0.000	0.000	0.000	0.000	0.000	0.000
40	A	22	SER	0	0.017	-0.058	43.271	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	22	SER	0	-0.012	0.049	46.537	0.000	0.000	0.000	0.000	0.000	0.000
42	A	23	ALA	0	0.195	-0.031	42.225	0.000	0.000	0.000	0.000	0.000	0.000
43	A	23	ALA	0	-0.089	0.085	41.469	0.000	0.000	0.000	0.000	0.000	0.000
44	A	24	ILE	0	0.012	-0.115	39.100	0.000	0.000	0.000	0.000	0.000	0.000
45	A	24	ILE	0	-0.081	0.094	36.941	0.000	0.000	0.000	0.000	0.000	0.000
46	A	25	ALA	0	0.196	-0.081	39.758	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	25	ALA	0	-0.118	0.104	43.920	0.001	0.001	0.000	0.000	0.000	0.000
48	A	26	GLU	0	0.111	-0.104	42.197	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	26	GLU	-1	-1.088	-0.882	42.846	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	27	LYS	0	0.020	-0.113	38.206	0.001	0.001	0.000	0.000	0.000	0.000
51	A	27	LYS	1	0.784	0.988	35.515	0.061	0.061	0.000	0.000	0.000	0.000
52	A	28	LEU	0	0.008	-0.117	37.866	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	28	LEU	0	-0.056	0.099	35.634	0.000	0.000	0.000	0.000	0.000	0.000
54	A	29	GLY	0	0.002	-0.090	38.932	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	30	VAL	0	-0.013	-0.005	42.300	0.001	0.001	0.000	0.000	0.000	0.000
56	A	30	VAL	0	-0.116	0.074	41.173	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	31	SER	0	0.087	-0.109	43.866	0.002	0.002	0.000	0.000	0.000	0.000
58	A	31	SER	0	-0.034	0.076	46.998	0.001	0.001	0.000	0.000	0.000	0.000
59	A	32	ALA	0	0.108	-0.092	45.526	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	32	ALA	0	-0.118	0.094	47.985	0.000	0.000	0.000	0.000	0.000	0.000
61	A	33	GLY	0	-0.084	-0.146	45.878	0.002	0.002	0.000	0.000	0.000	0.000
62	A	34	ASP	0	0.081	0.014	44.249	0.000	0.000	0.000	0.000	0.000	0.000
63	A	34	ASP	-1	-0.877	-0.800	43.228	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	35	GLU	0	0.121	-0.098	42.619	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	35	GLU	-1	-0.982	-0.830	41.304	-0.066	-0.066	0.000	0.000	0.000	0.000
66	A	36	VAL	0	0.063	-0.082	38.778	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	36	VAL	0	-0.081	0.082	37.752	0.000	0.000	0.000	0.000	0.000	0.000
68	A	37	LEU	0	0.122	-0.106	35.324	0.003	0.003	0.000	0.000	0.000	0.000
69	A	37	LEU	0	-0.134	0.115	32.653	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	38	LEU	0	0.121	-0.104	33.727	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	38	LEU	0	-0.149	0.092	32.401	0.001	0.001	0.000	0.000	0.000	0.000
72	A	39	ILE	0	0.089	-0.101	29.675	0.001	0.001	0.000	0.000	0.000	0.000
73	A	39	ILE	0	-0.103	0.083	27.834	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	40	ARG	0	0.082	-0.101	28.535	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	40	ARG	1	0.735	0.991	29.659	0.089	0.089	0.000	0.000	0.000	0.000
76	A	41	ARG	0	0.069	-0.075	24.577	0.002	0.002	0.000	0.000	0.000	0.000
77	A	41	ARG	1	0.856	1.022	22.980	0.167	0.167	0.000	0.000	0.000	0.000
78	A	42	LEU	0	0.158	-0.090	23.089	0.011	0.011	0.000	0.000	0.000	0.000
79	A	42	LEU	0	-0.094	0.120	21.878	0.001	0.001	0.000	0.000	0.000	0.000
80	A	43	ARG	0	0.076	-0.092	19.016	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	43	ARG	1	0.745	1.007	15.805	0.284	0.284	0.000	0.000	0.000	0.000
82	A	44	SER	0	-0.002	-0.107	16.980	0.029	0.029	0.000	0.000	0.000	0.000
83	A	44	SER	0	0.029	0.106	17.017	0.007	0.007	0.000	0.000	0.000	0.000
84	A	45	THR	0	0.025	-0.040	12.843	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	45	THR	0	-0.042	0.058	11.010	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	46	GLY	0	0.046	-0.104	12.273	0.013	0.013	0.000	0.000	0.000	0.000
87	A	47	ASP	0	0.046	-0.030	12.941	0.009	0.009	0.000	0.000	0.000	0.000
88	A	47	ASP	-1	-0.939	-0.838	15.204	-0.283	-0.283	0.000	0.000	0.000	0.000
89	A	48	ILE	0	0.037	-0.116	15.636	0.028	0.028	0.000	0.000	0.000	0.000
90	A	48	ILE	0	-0.068	0.119	14.765	0.001	0.001	0.000	0.000	0.000	0.000
91	A	49	PRO	0	0.012	-0.086	16.987	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	50	VAL	0	0.087	-0.001	17.707	0.016	0.016	0.000	0.000	0.000	0.000
93	A	50	VAL	0	-0.137	0.091	15.728	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	51	ALA	0	0.146	-0.088	19.126	0.019	0.019	0.000	0.000	0.000	0.000
95	A	51	ALA	0	-0.091	0.078	20.442	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	52	ILE	0	0.074	-0.093	21.655	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	52	ILE	0	-0.072	0.111	25.329	0.001	0.001	0.000	0.000	0.000	0.000
98	A	53	LEU	0	0.090	-0.095	23.933	0.010	0.010	0.000	0.000	0.000	0.000
99	A	53	LEU	0	-0.152	0.064	20.504	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	54	GLU	0	0.093	-0.110	25.142	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	54	GLU	-1	-0.868	-0.739	29.543	-0.084	-0.084	0.000	0.000	0.000	0.000
102	A	55	ASN	0	0.048	-0.109	28.738	0.004	0.004	0.000	0.000	0.000	0.000
103	A	55	ASN	0	-0.110	0.044	26.641	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	56	TYR	0	0.090	-0.057	30.004	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	56	TYR	0	-0.095	0.047	33.244	0.003	0.003	0.000	0.000	0.000	0.000
106	A	57	LEU	0	0.020	-0.128	33.089	0.000	0.000	0.000	0.000	0.000	0.000
107	A	57	LEU	0	-0.035	0.125	30.364	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	58	PRO	0	0.043	-0.071	34.349	0.004	0.004	0.000	0.000	0.000	0.000
109	A	59	PRO	0	0.063	0.010	37.367	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	60	ALA	0	0.086	0.012	38.834	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	60	ALA	0	-0.079	0.097	38.089	0.000	0.000	0.000	0.000	0.000	0.000
112	A	61	PHE	0	-0.017	-0.079	34.288	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	61	PHE	0	-0.085	0.054	33.348	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	62	ASN	0	0.118	-0.078	34.291	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	62	ASN	0	-0.147	0.049	37.955	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	63	ASP	0	0.125	-0.094	35.834	0.001	0.001	0.000	0.000	0.000	0.000
117	A	63	ASP	-1	-0.867	-0.788	35.148	-0.101	-0.101	0.000	0.000	0.000	0.000
118	A	64	VAL	0	0.020	-0.091	31.133	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	64	VAL	0	-0.110	0.085	29.110	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	65	SER	0	0.083	-0.072	31.208	0.003	0.003	0.000	0.000	0.000	0.000
121	A	65	SER	0	-0.056	0.050	30.911	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	66	LEU	0	0.061	-0.124	29.026	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	66	LEU	0	-0.045	0.116	29.630	0.001	0.001	0.000	0.000	0.000	0.000
124	A	67	ASP	0	0.163	-0.047	27.550	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	67	ASP	-1	-0.902	-0.809	29.409	-0.151	-0.151	0.000	0.000	0.000	0.000
126	A	68	GLU	0	0.061	-0.122	26.293	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	68	GLU	-1	-0.805	-0.696	26.824	-0.135	-0.135	0.000	0.000	0.000	0.000
128	A	69	LEU	0	0.031	-0.111	24.563	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	69	LEU	0	-0.083	0.080	25.370	0.001	0.001	0.000	0.000	0.000	0.000
130	A	70	GLU	0	0.023	-0.126	23.265	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	70	GLU	-1	-1.009	-0.847	24.563	-0.162	-0.162	0.000	0.000	0.000	0.000
132	A	71	LYS	0	-0.029	-0.147	21.774	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	71	LYS	1	0.744	0.996	23.193	0.173	0.173	0.000	0.000	0.000	0.000
134	A	72	GLY	0	-0.009	-0.104	20.166	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	73	GLY	0	-0.012	-0.007	20.954	0.007	0.007	0.000	0.000	0.000	0.000
136	A	74	LEU	0	0.186	0.039	21.716	0.007	0.007	0.000	0.000	0.000	0.000
137	A	74	LEU	0	-0.104	0.100	24.827	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	75	TYR	0	0.076	-0.103	23.572	0.011	0.011	0.000	0.000	0.000	0.000
139	A	75	TYR	0	-0.163	0.027	22.786	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	76	ASP	0	0.069	-0.102	22.955	0.011	0.011	0.000	0.000	0.000	0.000
141	A	76	ASP	-1	-0.835	-0.775	20.879	-0.250	-0.250	0.000	0.000	0.000	0.000
142	A	77	ALA	0	0.142	-0.060	24.075	0.004	0.004	0.000	0.000	0.000	0.000
143	A	77	ALA	0	-0.059	0.112	27.048	0.001	0.001	0.000	0.000	0.000	0.000
144	A	78	LEU	0	0.069	-0.082	27.269	0.009	0.009	0.000	0.000	0.000	0.000
145	A	78	LEU	0	-0.104	0.083	27.413	0.001	0.001	0.000	0.000	0.000	0.000
146	A	79	ARG	0	0.089	-0.075	26.103	0.012	0.012	0.000	0.000	0.000	0.000
147	A	79	ARG	1	0.753	0.960	20.758	0.204	0.204	0.000	0.000	0.000	0.000
148	A	80	SER	0	0.009	-0.096	27.540	0.007	0.007	0.000	0.000	0.000	0.000
149	A	80	SER	0	-0.048	0.062	27.006	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	81	ARG	0	-0.006	-0.093	29.246	0.005	0.005	0.000	0.000	0.000	0.000
151	A	81	ARG	1	0.642	0.895	30.278	0.119	0.119	0.000	0.000	0.000	0.000
152	A	82	GLY	0	-0.011	-0.121	31.140	0.008	0.008	0.000	0.000	0.000	0.000
153	A	83	VAL	0	0.035	-0.024	31.096	0.006	0.006	0.000	0.000	0.000	0.000
154	A	83	VAL	0	-0.056	0.121	30.574	0.000	0.000	0.000	0.000	0.000	0.000
155	A	84	VAL	0	0.047	-0.113	28.343	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	84	VAL	0	-0.091	0.101	27.133	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	85	LEU	0	0.134	-0.111	27.220	0.010	0.010	0.000	0.000	0.000	0.000
158	A	85	LEU	0	-0.150	0.092	25.093	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	86	LYS	0	0.023	-0.128	28.591	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	86	LYS	1	0.806	1.053	30.877	0.074	0.074	0.000	0.000	0.000	0.000
161	A	87	ILE	0	0.033	-0.113	30.333	0.001	0.001	0.000	0.000	0.000	0.000
162	A	87	ILE	0	-0.057	0.101	32.277	0.001	0.001	0.000	0.000	0.000	0.000
163	A	88	ALA	0	0.136	-0.071	27.494	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	88	ALA	0	-0.101	0.097	27.077	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	89	ASN	0	0.116	-0.064	28.920	0.001	0.001	0.000	0.000	0.000	0.000
166	A	89	ASN	0	-0.121	0.064	32.808	0.002	0.002	0.000	0.000	0.000	0.000
167	A	90	GLN	0	0.065	-0.103	28.080	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	90	GLN	0	-0.047	0.106	24.231	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	91	LYS	0	0.118	-0.068	29.598	0.004	0.004	0.000	0.000	0.000	0.000
170	A	91	LYS	1	0.846	1.059	32.413	0.046	0.046	0.000	0.000	0.000	0.000
171	A	92	ILE	0	0.110	-0.105	27.575	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	92	ILE	0	-0.073	0.114	25.268	0.000	0.000	0.000	0.000	0.000	0.000
173	A	93	GLY	0	-0.040	-0.115	28.618	0.007	0.007	0.000	0.000	0.000	0.000
174	A	94	ALA	0	0.111	0.017	28.590	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	94	ALA	0	-0.058	0.113	28.858	0.001	0.001	0.000	0.000	0.000	0.000
176	A	95	ARG	0	0.013	-0.096	30.211	0.005	0.005	0.000	0.000	0.000	0.000
177	A	95	ARG	1	0.713	0.924	31.148	0.065	0.065	0.000	0.000	0.000	0.000
178	A	96	ARG	0	0.090	-0.073	30.893	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	96	ARG	1	0.826	1.014	33.789	0.029	0.029	0.000	0.000	0.000	0.000
180	A	97	ALA	0	0.123	-0.099	30.523	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	97	ALA	0	-0.049	0.124	29.545	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	98	VAL	0	-0.019	-0.124	31.511	0.005	0.005	0.000	0.000	0.000	0.000
183	A	98	VAL	0	-0.088	0.093	34.583	0.001	0.001	0.000	0.000	0.000	0.000
184	A	99	GLY	0	0.067	-0.075	33.890	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	100	GLU	0	0.081	0.007	32.580	0.001	0.001	0.000	0.000	0.000	0.000
186	A	100	GLU	-1	-0.929	-0.825	32.107	-0.066	-0.066	0.000	0.000	0.000	0.000
187	A	101	GLU	0	0.065	-0.122	29.414	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	101	GLU	-1	-0.816	-0.740	29.552	-0.069	-0.069	0.000	0.000	0.000	0.000
189	A	102	SER	0	0.015	-0.079	28.083	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	102	SER	0	-0.063	0.065	30.521	0.001	0.001	0.000	0.000	0.000	0.000
191	A	103	THR	0	-0.002	-0.088	28.058	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	103	THR	0	-0.055	0.030	30.497	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	104	LEU	0	0.034	-0.097	26.900	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	104	LEU	0	-0.085	0.079	26.557	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	105	LEU	0	0.020	-0.108	23.653	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	105	LEU	0	-0.100	0.090	22.604	0.000	0.000	0.000	0.000	0.000	0.000
197	A	106	ASP	0	0.146	-0.054	23.423	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	106	ASP	-1	-1.007	-0.868	23.021	-0.087	-0.087	0.000	0.000	0.000	0.000
199	A	107	ILE	0	0.056	-0.111	24.679	0.002	0.002	0.000	0.000	0.000	0.000
200	A	107	ILE	0	-0.116	0.071	24.495	0.000	0.000	0.000	0.000	0.000	0.000
201	A	108	GLU	0	0.154	-0.106	26.926	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	108	GLU	-1	-1.007	-0.840	29.557	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	109	ASP	0	0.079	-0.127	30.474	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	109	ASP	-1	-0.901	-0.774	33.823	-0.047	-0.047	0.000	0.000	0.000	0.000
205	A	110	GLY	0	-0.075	-0.121	33.099	0.005	0.005	0.000	0.000	0.000	0.000
206	A	111	GLY	0	0.022	0.012	29.984	0.004	0.004	0.000	0.000	0.000	0.000
207	A	112	PRO	0	-0.051	-0.031	27.315	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	113	LEU	0	0.105	-0.014	26.327	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	113	LEU	0	-0.069	0.126	25.778	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	114	LEU	0	0.149	-0.060	24.586	0.008	0.008	0.000	0.000	0.000	0.000
211	A	114	LEU	0	-0.117	0.096	22.148	0.000	0.000	0.000	0.000	0.000	0.000
212	A	115	THR	0	-0.073	-0.121	25.879	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	115	THR	0	-0.062	0.047	28.396	0.002	0.002	0.000	0.000	0.000	0.000
214	A	116	VAL	0	0.110	-0.075	26.549	0.005	0.005	0.000	0.000	0.000	0.000
215	A	116	VAL	0	-0.101	0.081	24.937	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	117	GLU	0	0.132	-0.074	27.730	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	117	GLU	-1	-0.936	-0.785	32.176	-0.065	-0.065	0.000	0.000	0.000	0.000
218	A	118	ARG	0	0.096	-0.101	28.642	0.004	0.004	0.000	0.000	0.000	0.000
219	A	118	ARG	1	0.682	0.967	24.978	0.116	0.116	0.000	0.000	0.000	0.000
220	A	119	VAL	0	0.102	-0.101	30.073	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	119	VAL	0	-0.077	0.104	33.696	0.001	0.001	0.000	0.000	0.000	0.000
222	A	120	ALA	0	0.113	-0.093	29.525	0.005	0.005	0.000	0.000	0.000	0.000
223	A	120	ALA	0	-0.084	0.109	28.878	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	121	LEU	0	0.071	-0.109	30.837	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	121	LEU	0	-0.085	0.098	32.896	0.001	0.001	0.000	0.000	0.000	0.000
226	A	122	ASP	0	0.137	-0.043	31.734	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	122	ASP	-1	-0.753	-0.731	33.514	-0.074	-0.074	0.000	0.000	0.000	0.000
228	A	123	ASN	0	0.096	-0.086	33.519	0.004	0.004	0.000	0.000	0.000	0.000
229	A	123	ASN	0	-0.131	0.050	33.731	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	124	SER	0	-0.081	-0.124	35.154	0.004	0.004	0.000	0.000	0.000	0.000
231	A	124	SER	0	-0.038	0.056	37.629	0.000	0.000	0.000	0.000	0.000	0.000
232	A	125	GLY	0	-0.020	-0.117	36.874	0.003	0.003	0.000	0.000	0.000	0.000
233	A	126	GLN	0	0.091	0.001	37.492	0.003	0.003	0.000	0.000	0.000	0.000
234	A	126	GLN	0	-0.113	0.073	37.109	0.002	0.002	0.000	0.000	0.000	0.000
235	A	127	VAL	0	0.067	-0.126	35.077	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	127	VAL	0	-0.083	0.128	34.596	0.000	0.000	0.000	0.000	0.000	0.000
237	A	128	ILE	0	0.077	-0.102	31.792	0.002	0.002	0.000	0.000	0.000	0.000
238	A	128	ILE	0	-0.130	0.080	30.241	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	129	GLU	0	0.129	-0.087	29.999	0.000	0.000	0.000	0.000	0.000	0.000
240	A	129	GLU	-1	-0.849	-0.751	27.597	-0.121	-0.121	0.000	0.000	0.000	0.000
241	A	130	LEU	0	0.008	-0.128	31.494	0.002	0.002	0.000	0.000	0.000	0.000
242	A	130	LEU	0	-0.049	0.129	33.250	0.001	0.001	0.000	0.000	0.000	0.000
243	A	131	GLY	0	-0.033	-0.109	28.398	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	132	SER	0	0.054	0.030	29.184	0.005	0.005	0.000	0.000	0.000	0.000
245	A	132	SER	0	-0.099	0.040	31.512	0.002	0.002	0.000	0.000	0.000	0.000
246	A	133	HIS	0	0.075	-0.085	25.572	0.002	0.002	0.000	0.000	0.000	0.000
247	A	133	HIS	0	-0.067	0.084	24.702	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	134	CYS	0	0.068	-0.108	25.811	0.007	0.007	0.000	0.000	0.000	0.000
249	A	134	CYS	0	-0.097	0.116	27.277	0.002	0.002	0.000	0.000	0.000	0.000
250	A	135	TYR	0	0.100	-0.102	22.213	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	135	TYR	0	-0.071	0.071	20.142	0.002	0.002	0.000	0.000	0.000	0.000
252	A	136	ARG	0	0.151	-0.069	21.231	0.016	0.016	0.000	0.000	0.000	0.000
253	A	136	ARG	1	0.670	0.990	20.138	0.090	0.090	0.000	0.000	0.000	0.000
254	A	137	PRO	0	-0.046	-0.121	20.562	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	138	ASP	0	0.028	-0.002	20.349	0.006	0.006	0.000	0.000	0.000	0.000
256	A	138	ASP	-1	-0.828	-0.792	20.482	-0.076	-0.076	0.000	0.000	0.000	0.000
257	A	139	MET	0	-0.004	-0.121	16.522	0.011	0.011	0.000	0.000	0.000	0.000
258	A	139	MET	0	-0.081	0.097	14.306	0.000	0.000	0.000	0.000	0.000	0.000
259	A	140	TYR	0	0.114	-0.095	15.824	-0.030	-0.030	0.000	0.000	0.000	0.000
260	A	140	TYR	0	-0.103	0.074	16.432	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	141	ASN	0	0.065	-0.095	17.800	0.014	0.014	0.000	0.000	0.000	0.000
262	A	141	ASN	0	-0.104	0.080	18.534	0.012	0.012	0.000	0.000	0.000	0.000
263	A	142	PHE	0	0.046	-0.075	18.788	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	142	PHE	0	-0.089	0.078	21.725	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	143	GLU	0	0.161	-0.109	18.783	0.014	0.014	0.000	0.000	0.000	0.000
266	A	143	GLU	-1	-0.991	-0.824	15.724	-0.063	-0.063	0.000	0.000	0.000	0.000
267	A	144	THR	0	-0.076	-0.113	20.156	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	144	THR	0	0.006	0.070	23.722	0.001	0.001	0.000	0.000	0.000	0.000
269	A	145	THR	0	-0.011	-0.088	22.876	0.009	0.009	0.000	0.000	0.000	0.000
270	A	145	THR	0	0.013	0.081	22.337	0.002	0.002	0.000	0.000	0.000	0.000
271	A	146	LEU	0	0.057	-0.095	24.380	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	146	LEU	0	-0.071	0.108	28.600	0.000	0.000	0.000	0.000	0.000	0.000
273	A	147	VAL	0	0.055	-0.131	28.038	0.006	0.006	0.000	0.000	0.000	0.000
274	A	147	VAL	0	-0.077	0.126	27.026	0.000	0.000	0.000	0.000	0.000	0.000
275	A	148	ALA	0	0.091	-0.100	29.690	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	148	ALA	0	-0.048	0.118	33.475	0.001	0.001	0.000	0.000	0.000	0.000
277	A	149	ARG	0	-0.075	-0.120	32.888	0.002	0.002	0.000	0.000	0.000	0.000
278	A	149	ARG	1	1.022	1.008	34.408	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)