FMO DATABASE

FMODB ID: KGZL3

Calculation Name: 2B4W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B4W

Chain ID: A

ChEMBL ID:

UniProt ID: Q4QH86

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4574583.362667
FMO2-HF: Nuclear repulsion	4457113.991812
FMO2-HF: Total energy	-117469.370855
FMO2-MP2: Total energy	-117813.006714

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: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.
54.404	53.271	21.887	-5.623	-15.132	-0.057

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 : 1 / q_Mulliken : 0.932 / q_NPA : 0.966

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	4	VAL	0	-0.004	-0.010	1.910	5.611	3.697	11.470	-2.796	-6.760	-0.019
4	A	5	LYS	1	0.908	0.962	1.947	41.526	38.559	8.027	-1.231	-3.829	-0.014
5	A	6	ALA	0	0.024	0.022	3.220	6.354	6.237	0.027	0.491	-0.402	0.000
6	A	7	ALA	0	0.023	0.012	5.583	4.650	4.650	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.008	-0.015	6.306	3.456	3.456	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.789	-0.897	6.841	-23.579	-23.579	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.033	-0.003	9.114	2.230	2.230	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.055	-0.023	10.407	3.126	3.126	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.826	0.941	11.404	20.645	20.645	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.886	0.930	13.012	18.210	18.210	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.022	-0.009	15.619	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.096	-0.079	18.129	0.591	0.591	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.879	-0.953	21.192	-10.721	-10.721	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.048	-0.063	18.589	-0.485	-0.485	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.007	0.008	21.268	0.435	0.435	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.016	-0.019	20.408	-0.647	-0.647	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.050	-0.012	23.792	0.391	0.391	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.017	0.001	26.346	0.063	0.063	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.042	-0.005	25.916	0.007	0.007	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.961	0.981	31.252	8.448	8.448	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.063	0.035	35.014	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.055	-0.035	31.720	0.054	0.054	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.858	-0.921	33.345	-8.506	-8.506	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.051	-0.034	33.611	0.122	0.122	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.110	-0.057	30.479	-0.054	-0.054	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.793	-0.874	25.246	-11.404	-11.404	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.014	-0.029	26.253	0.222	0.222	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.095	-0.053	20.514	-0.490	-0.490	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.020	-0.018	18.739	0.007	0.007	0.000	0.000	0.000	0.000
32	A	33	CYS	0	-0.054	0.000	20.993	0.539	0.539	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.001	0.014	22.103	-0.354	-0.354	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.043	-0.015	22.536	-0.189	-0.189	0.000	0.000	0.000	0.000
35	A	36	PRO	0	0.005	-0.008	23.761	0.387	0.387	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.021	-0.010	26.904	-0.151	-0.151	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.019	-0.001	29.845	0.193	0.193	0.000	0.000	0.000	0.000
38	A	39	TYR	0	0.010	-0.018	33.480	0.027	0.027	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.915	0.951	36.737	7.285	7.285	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.024	-0.001	39.056	0.123	0.123	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.870	0.925	36.783	7.529	7.529	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.029	0.030	30.343	-0.066	-0.066	0.000	0.000	0.000	0.000
43	A	44	HIS	0	-0.028	-0.017	31.734	0.293	0.293	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.019	-0.015	24.684	-0.347	-0.347	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.048	0.026	27.833	0.357	0.357	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.059	0.017	26.269	-0.487	-0.487	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.799	0.905	21.582	13.064	13.064	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.001	0.004	26.497	-0.191	-0.191	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.789	-0.894	25.080	-11.432	-11.432	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.947	0.993	28.091	8.888	8.888	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.902	0.941	24.039	11.233	11.233	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.878	-0.937	26.005	-9.876	-9.876	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.027	-0.025	27.826	0.209	0.209	0.000	0.000	0.000	0.000
54	A	55	TRP	0	0.013	0.006	19.608	-0.373	-0.373	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.027	-0.009	25.605	0.378	0.378	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.015	-0.008	27.245	0.397	0.397	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.030	-0.023	26.973	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	59	HIS	0	-0.004	0.018	29.237	0.217	0.217	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.022	-0.012	28.259	-0.310	-0.310	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.883	0.945	30.713	8.762	8.762	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.041	0.018	31.144	-0.372	-0.372	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.032	-0.004	30.097	0.219	0.219	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.795	-0.891	32.672	-7.983	-7.983	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.977	-0.987	31.784	-9.288	-9.288	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.076	-0.066	33.877	0.207	0.207	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.031	0.011	34.563	0.252	0.252	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.933	0.968	28.939	9.836	9.836	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.779	-0.867	27.012	-11.029	-11.029	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.880	-0.918	29.167	-8.611	-8.611	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.024	0.017	28.380	0.094	0.094	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.007	-0.009	32.376	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.065	-0.027	34.721	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.046	-0.001	35.601	0.224	0.224	0.000	0.000	0.000	0.000
74	A	75	PRO	0	-0.041	-0.024	38.103	-0.111	-0.111	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.948	-0.980	40.834	-6.837	-6.837	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.033	0.040	37.392	0.036	0.036	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.031	-0.029	35.204	-0.089	-0.089	0.000	0.000	0.000	0.000
78	A	79	TRP	0	0.032	0.020	32.436	0.019	0.019	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.929	-0.962	32.813	-8.848	-8.848	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.123	-0.072	28.600	-0.073	-0.073	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.883	-0.950	24.342	-11.976	-11.976	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.856	-0.924	20.993	-13.768	-13.768	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.027	0.024	23.406	-0.062	-0.062	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.087	-0.049	22.908	-0.583	-0.583	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.010	0.011	24.843	0.430	0.430	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.015	0.014	25.599	-0.474	-0.474	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.918	0.970	27.881	9.667	9.667	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.057	-0.033	29.162	-0.235	-0.235	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.033	0.015	32.801	0.189	0.189	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.072	-0.039	35.537	0.060	0.060	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.814	-0.896	35.414	-8.136	-8.136	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.025	0.015	30.921	-0.320	-0.320	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.037	-0.016	29.521	0.147	0.147	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.025	0.007	29.441	-0.412	-0.412	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.043	0.004	27.771	0.241	0.241	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.035	0.017	26.150	-0.189	-0.189	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.040	-0.015	23.740	0.009	0.009	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.967	0.998	26.297	9.117	9.117	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.026	-0.002	27.038	-0.157	-0.157	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.867	0.945	29.691	9.369	9.369	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.968	0.973	30.414	9.602	9.602	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.003	0.010	33.338	0.449	0.449	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.064	0.035	34.924	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	105	ASN	0	-0.013	-0.028	31.056	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.053	0.033	30.076	-0.352	-0.352	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.073	-0.042	26.385	0.033	0.033	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.041	-0.010	30.258	-0.125	-0.125	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.015	-0.013	28.590	-0.143	-0.143	0.000	0.000	0.000	0.000
109	A	110	TYR	0	0.014	0.007	22.305	-0.071	-0.071	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.018	-0.003	27.013	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.056	0.054	25.996	-0.091	-0.091	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.011	-0.030	26.658	0.286	0.286	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.022	0.017	25.824	-0.346	-0.346	0.000	0.000	0.000	0.000
114	A	115	TYR	0	0.036	0.002	31.214	0.228	0.228	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.898	0.961	33.271	7.982	7.982	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.074	0.047	35.797	0.205	0.205	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.030	0.026	37.106	-0.212	-0.212	0.000	0.000	0.000	0.000
118	A	119	PRO	0	-0.017	-0.043	34.450	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.793	-0.901	35.892	-7.649	-7.649	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.988	-0.987	38.946	-6.920	-6.920	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.040	-0.002	33.678	-0.095	-0.095	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.016	-0.004	37.589	0.149	0.149	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.075	-0.034	33.411	-0.127	-0.127	0.000	0.000	0.000	0.000
124	A	125	PHE	0	0.003	-0.009	32.559	0.180	0.180	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.007	-0.004	31.500	0.054	0.054	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.857	0.934	30.278	9.254	9.254	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.025	0.016	27.004	0.012	0.012	0.000	0.000	0.000	0.000
128	A	129	PRO	0	-0.003	-0.018	25.275	0.413	0.413	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.001	0.000	26.842	-0.170	-0.170	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.039	-0.031	24.438	-0.112	-0.112	0.000	0.000	0.000	0.000
131	A	132	MET	0	-0.015	0.023	21.301	-0.566	-0.566	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.989	0.986	19.307	14.670	14.670	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.930	-0.980	17.055	-16.816	-16.816	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.001	0.002	19.119	-0.419	-0.419	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.853	0.940	20.007	14.194	14.194	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.013	0.009	22.588	-0.041	-0.041	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.009	0.000	23.516	-0.194	-0.194	0.000	0.000	0.000	0.000
138	A	139	GLN	0	0.026	0.022	26.518	0.064	0.064	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.013	-0.029	25.550	-0.339	-0.339	0.000	0.000	0.000	0.000
140	A	141	GLN	0	0.008	-0.006	28.965	0.311	0.311	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.841	-0.904	30.914	-9.389	-9.389	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.013	0.021	32.528	0.299	0.299	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.883	0.945	31.767	9.642	9.642	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.005	0.008	28.466	-0.236	-0.236	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.007	0.015	25.422	-0.100	-0.100	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.013	-0.012	24.391	-0.049	-0.049	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.028	0.005	18.261	-0.359	-0.359	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.012	0.007	20.314	0.104	0.104	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.878	0.910	14.207	16.950	16.950	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.001	0.017	18.246	0.166	0.166	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.976	0.969	14.531	17.415	17.415	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.055	0.029	17.617	0.633	0.633	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.018	0.025	17.952	0.399	0.399	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.804	0.863	11.970	22.168	22.168	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.873	0.925	13.072	19.352	19.352	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.064	0.031	12.635	-0.613	-0.613	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.046	-0.035	13.531	-1.188	-1.188	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.032	0.023	12.118	0.524	0.524	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.000	0.018	15.550	-0.318	-0.318	0.000	0.000	0.000	0.000
160	A	161	PHE	0	-0.011	-0.019	18.947	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.007	0.015	21.413	0.082	0.082	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.004	0.011	25.168	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.028	-0.012	27.806	0.173	0.173	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.026	-0.030	30.865	-0.115	-0.115	0.000	0.000	0.000	0.000
165	A	166	SER	0	0.000	-0.016	33.831	0.040	0.040	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.019	0.009	31.045	-0.161	-0.161	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.888	-0.946	33.664	-8.163	-8.163	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.857	-0.923	33.510	-8.809	-8.809	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.058	-0.017	27.833	-0.256	-0.256	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.077	0.035	30.648	0.306	0.306	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.030	-0.021	29.183	-0.336	-0.336	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.875	-0.943	28.753	-9.555	-9.555	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.014	-0.009	29.084	-0.335	-0.335	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.010	0.006	24.565	-0.465	-0.465	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.035	-0.021	24.786	-0.542	-0.542	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.890	0.955	24.800	9.488	9.488	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.020	0.013	22.968	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.008	0.003	22.388	-0.444	-0.444	0.000	0.000	0.000	0.000
179	A	180	PRO	0	0.005	0.001	17.190	-0.168	-0.168	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.025	-0.023	15.871	0.524	0.524	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.940	-0.955	12.333	-23.183	-23.183	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.008	-0.007	9.708	-0.706	-0.706	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.005	0.007	8.260	-2.513	-2.513	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.027	-0.053	8.912	0.402	0.402	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.807	-0.842	7.725	-26.209	-26.209	0.000	0.000	0.000	0.000
186	A	187	ASN	0	0.003	0.008	8.296	-0.441	-0.441	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.000	0.021	6.462	-0.445	-0.445	0.000	0.000	0.000	0.000
188	A	189	TRP	0	-0.042	-0.034	8.370	2.307	2.307	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.041	0.009	8.746	-2.550	-2.550	0.000	0.000	0.000	0.000
190	A	191	GLY	0	-0.007	-0.006	11.038	1.767	1.767	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.021	0.037	13.567	-1.069	-1.069	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.059	-0.028	15.270	-0.525	-0.525	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.043	0.012	17.904	0.683	0.683	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.010	0.009	18.753	-0.803	-0.803	0.000	0.000	0.000	0.000
195	A	196	TYR	0	0.016	-0.001	19.731	0.438	0.438	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.048	0.029	22.787	-0.426	-0.426	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.006	-0.003	20.634	0.094	0.094	0.000	0.000	0.000	0.000
198	A	199	SER	0	0.009	-0.003	25.333	0.058	0.058	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.062	-0.077	23.971	0.262	0.262	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.010	0.002	26.738	0.118	0.118	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.872	0.935	20.856	13.139	13.139	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.012	-0.007	20.186	0.357	0.357	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.043	0.034	18.662	-0.857	-0.857	0.000	0.000	0.000	0.000
204	A	205	CYS	0	-0.056	-0.024	15.686	0.905	0.905	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.041	0.020	14.647	-1.212	-1.212	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.032	-0.008	13.075	0.939	0.939	0.000	0.000	0.000	0.000
207	A	208	HIS	1	0.861	0.949	10.552	20.149	20.149	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.025	-0.009	3.888	-0.606	-0.276	0.001	-0.078	-0.253	0.000
209	A	210	SER	0	-0.020	-0.017	7.515	0.150	0.150	0.000	0.000	0.000	0.000
210	A	211	TYR	0	-0.010	-0.018	2.598	-11.376	-8.153	2.347	-1.948	-3.623	-0.024
211	A	212	GLU	-1	-0.806	-0.866	6.461	-22.847	-22.847	0.000	0.000	0.000	0.000
212	A	221	GLN	0	0.025	0.013	9.006	1.357	1.357	0.000	0.000	0.000	0.000
213	A	222	SER	0	-0.064	-0.060	9.329	-1.080	-1.080	0.000	0.000	0.000	0.000
214	A	223	VAL	0	-0.056	-0.014	5.049	1.085	1.085	0.000	0.000	0.000	0.000
215	A	224	TYR	0	-0.018	-0.008	7.697	-1.105	-1.105	0.000	0.000	0.000	0.000
216	A	225	VAL	0	0.005	0.008	5.250	0.346	0.346	0.000	0.000	0.000	0.000
217	A	226	ASN	0	0.007	-0.011	8.223	0.965	0.965	0.000	0.000	0.000	0.000
218	A	227	TYR	0	0.022	-0.011	5.760	-0.776	-0.776	0.000	0.000	0.000	0.000
219	A	228	ALA	0	0.049	0.037	9.735	2.214	2.214	0.000	0.000	0.000	0.000
220	A	229	PHE	0	-0.025	-0.027	11.238	-2.123	-2.123	0.000	0.000	0.000	0.000
221	A	230	VAL	0	-0.038	-0.008	13.521	1.288	1.288	0.000	0.000	0.000	0.000
222	A	231	LEU	0	0.027	0.026	16.303	-0.750	-0.750	0.000	0.000	0.000	0.000
223	A	232	ASP	-1	-0.845	-0.929	18.609	-12.149	-12.149	0.000	0.000	0.000	0.000
224	A	233	PRO	0	-0.023	0.001	21.586	-0.215	-0.215	0.000	0.000	0.000	0.000
225	A	234	GLN	0	0.023	0.009	23.810	0.399	0.399	0.000	0.000	0.000	0.000
226	A	235	SER	0	-0.008	-0.008	22.445	-0.208	-0.208	0.000	0.000	0.000	0.000
227	A	236	ARG	1	0.814	0.874	19.961	13.801	13.801	0.000	0.000	0.000	0.000
228	A	237	ALA	0	0.012	0.017	17.860	-0.877	-0.877	0.000	0.000	0.000	0.000
229	A	238	ILE	0	0.008	0.000	12.461	0.335	0.335	0.000	0.000	0.000	0.000
230	A	239	THR	0	0.005	-0.003	13.801	-0.756	-0.756	0.000	0.000	0.000	0.000
231	A	240	GLY	0	-0.004	-0.008	13.239	0.046	0.046	0.000	0.000	0.000	0.000
232	A	241	ALA	0	0.028	0.009	8.751	0.275	0.275	0.000	0.000	0.000	0.000
233	A	242	LYS	1	0.847	0.932	8.093	20.149	20.149	0.000	0.000	0.000	0.000
234	A	243	ILE	0	-0.028	0.005	3.300	-0.556	-0.244	0.015	-0.061	-0.265	0.000
235	A	244	ILE	0	-0.046	-0.026	7.585	1.187	1.187	0.000	0.000	0.000	0.000
236	A	245	GLY	0	0.070	0.016	9.951	1.756	1.756	0.000	0.000	0.000	0.000
237	A	246	THR	0	-0.032	-0.020	7.268	-1.697	-1.697	0.000	0.000	0.000	0.000
238	A	247	LYS	1	1.002	0.997	10.365	17.839	17.839	0.000	0.000	0.000	0.000
239	A	248	SER	0	-0.030	-0.029	10.905	1.387	1.387	0.000	0.000	0.000	0.000
240	A	249	CYS	0	-0.092	-0.022	11.901	0.529	0.529	0.000	0.000	0.000	0.000
241	A	250	TYR	0	0.023	0.054	14.080	1.197	1.197	0.000	0.000	0.000	0.000
242	A	251	PRO	0	0.013	0.017	17.567	-0.262	-0.262	0.000	0.000	0.000	0.000
243	A	252	PRO	0	-0.003	0.001	19.065	-0.457	-0.457	0.000	0.000	0.000	0.000
244	A	253	CYS	0	0.003	-0.004	19.643	0.322	0.322	0.000	0.000	0.000	0.000
245	A	254	GLU	-1	-0.904	-0.947	19.618	-13.338	-13.338	0.000	0.000	0.000	0.000
246	A	255	PRO	0	-0.035	0.005	17.233	0.088	0.088	0.000	0.000	0.000	0.000
247	A	256	LYS	1	0.871	0.967	19.397	12.468	12.468	0.000	0.000	0.000	0.000
248	A	257	VAL	0	-0.006	-0.019	18.029	0.531	0.531	0.000	0.000	0.000	0.000
249	A	258	PRO	0	0.077	0.028	17.796	-0.739	-0.739	0.000	0.000	0.000	0.000
250	A	259	LEU	0	0.010	0.010	14.158	-0.750	-0.750	0.000	0.000	0.000	0.000
251	A	260	LEU	0	-0.004	-0.014	13.341	-1.460	-1.460	0.000	0.000	0.000	0.000
252	A	261	ALA	0	0.025	0.009	13.848	0.079	0.079	0.000	0.000	0.000	0.000
253	A	262	ASP	-1	-0.906	-0.967	7.899	-28.393	-28.393	0.000	0.000	0.000	0.000
254	A	263	CYS	0	-0.015	0.008	9.511	-2.495	-2.495	0.000	0.000	0.000	0.000
255	A	264	VAL	0	-0.039	-0.017	11.223	1.296	1.296	0.000	0.000	0.000	0.000
256	A	265	PHE	0	-0.044	-0.030	12.236	-1.656	-1.656	0.000	0.000	0.000	0.000
257	A	266	ALA	0	-0.010	-0.003	13.803	0.926	0.926	0.000	0.000	0.000	0.000
258	A	267	SER	0	-0.041	-0.037	15.528	0.046	0.046	0.000	0.000	0.000	0.000
259	A	268	GLY	0	-0.013	-0.015	18.870	0.269	0.269	0.000	0.000	0.000	0.000
260	A	269	ILE	0	-0.059	-0.033	17.963	-0.159	-0.159	0.000	0.000	0.000	0.000
261	A	270	VAL	0	0.063	0.030	20.627	0.394	0.394	0.000	0.000	0.000	0.000
262	A	271	MET	0	-0.047	-0.017	23.919	-0.458	-0.458	0.000	0.000	0.000	0.000
263	A	272	ARG	1	0.859	0.936	24.253	11.803	11.803	0.000	0.000	0.000	0.000
264	A	273	SER	0	0.043	0.006	27.253	-0.101	-0.101	0.000	0.000	0.000	0.000
265	A	274	ASP	-1	-0.841	-0.912	26.809	-11.089	-11.089	0.000	0.000	0.000	0.000
266	A	275	GLY	0	0.008	0.001	26.630	-0.145	-0.145	0.000	0.000	0.000	0.000
267	A	276	LYS	1	0.825	0.935	22.650	11.275	11.275	0.000	0.000	0.000	0.000
268	A	277	VAL	0	-0.013	-0.027	19.056	0.290	0.290	0.000	0.000	0.000	0.000
269	A	278	ASP	-1	-0.799	-0.883	20.997	-12.409	-12.409	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.060	-0.029	14.179	-0.059	-0.059	0.000	0.000	0.000	0.000
271	A	280	TYR	0	0.063	0.030	18.859	0.087	0.087	0.000	0.000	0.000	0.000
272	A	281	SER	0	0.026	0.001	15.510	-1.170	-1.170	0.000	0.000	0.000	0.000
273	A	282	GLY	0	0.118	0.091	17.735	0.647	0.647	0.000	0.000	0.000	0.000
274	A	283	VAL	0	-0.031	-0.032	16.450	-1.399	-1.399	0.000	0.000	0.000	0.000
275	A	284	GLY	0	0.024	0.010	15.823	0.726	0.726	0.000	0.000	0.000	0.000
276	A	285	ASP	-1	-0.919	-0.967	17.075	-15.256	-15.256	0.000	0.000	0.000	0.000
277	A	286	SER	0	-0.049	-0.030	19.260	0.482	0.482	0.000	0.000	0.000	0.000
278	A	287	HIS	0	-0.021	-0.018	20.926	0.944	0.944	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.691	-0.847	21.007	-14.268	-14.268	0.000	0.000	0.000	0.000
280	A	289	GLY	0	-0.023	-0.015	19.829	0.390	0.390	0.000	0.000	0.000	0.000
281	A	290	ARG	1	0.744	0.840	20.385	11.520	11.520	0.000	0.000	0.000	0.000
282	A	291	ILE	0	-0.041	-0.009	14.834	0.097	0.097	0.000	0.000	0.000	0.000
283	A	292	THR	0	-0.028	-0.026	19.439	0.024	0.024	0.000	0.000	0.000	0.000
284	A	293	ILE	0	0.014	0.011	15.204	-0.294	-0.294	0.000	0.000	0.000	0.000
285	A	294	ASP	-1	-0.790	-0.889	17.718	-14.795	-14.795	0.000	0.000	0.000	0.000
286	A	295	TYR	0	0.018	-0.009	17.882	-0.725	-0.725	0.000	0.000	0.000	0.000
287	A	296	PRO	0	0.026	0.015	15.220	-0.447	-0.447	0.000	0.000	0.000	0.000
288	A	297	PHE	0	0.014	0.006	16.002	-0.937	-0.937	0.000	0.000	0.000	0.000
289	A	298	LYS	1	0.934	0.966	17.443	16.310	16.310	0.000	0.000	0.000	0.000
290	A	299	GLY	0	0.011	0.010	19.179	-0.541	-0.541	0.000	0.000	0.000	0.000
291	A	300	HIS	0	0.005	0.006	16.772	0.030	0.030	0.000	0.000	0.000	0.000
292	A	301	GLY	0	0.029	0.059	21.945	0.296	0.296	0.000	0.000	0.000	0.000
293	A	302	THR	0	0.034	0.021	23.693	-0.547	-0.547	0.000	0.000	0.000	0.000
294	A	303	ILE	0	0.016	0.012	22.266	-0.053	-0.053	0.000	0.000	0.000	0.000
295	A	304	ILE	0	-0.034	-0.004	25.985	0.418	0.418	0.000	0.000	0.000	0.000
296	A	305	GLY	0	-0.018	0.001	28.638	-0.123	-0.123	0.000	0.000	0.000	0.000
297	A	306	ASP	-1	-0.874	-0.945	29.116	-9.497	-9.497	0.000	0.000	0.000	0.000
298	A	307	LEU	0	-0.004	-0.012	25.551	0.023	0.023	0.000	0.000	0.000	0.000
299	A	308	HIS	0	0.031	0.015	30.126	-0.041	-0.041	0.000	0.000	0.000	0.000
300	A	309	PHE	0	-0.037	-0.017	30.666	0.043	0.043	0.000	0.000	0.000	0.000
301	A	310	PRO	0	0.008	0.012	35.839	0.133	0.133	0.000	0.000	0.000	0.000
302	A	311	MET	0	0.015	0.011	39.577	-0.006	-0.006	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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