FMO DATABASE

FMODB ID: ZVZQN

Calculation Name: 3HUU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HUU

Chain ID: A

ChEMBL ID:

UniProt ID: Q4L6K9

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:

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	269
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3725844.234218
FMO2-HF: Nuclear repulsion	3618268.915391
FMO2-HF: Total energy	-107575.318827
FMO2-MP2: Total energy	-107889.084233

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.
-148.547	-140.43	0.938	-4.587	-4.467	-0.038

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 : 0.925 / q_NPA : 0.956

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	LEU	0	-0.020	0.005	3.089	4.108	6.644	0.028	-1.090	-1.474	0.002
4	A	22	THR	0	-0.026	-0.003	4.852	6.490	6.586	-0.001	-0.007	-0.087	0.000
5	A	23	ILE	0	-0.001	-0.002	7.031	-2.337	-2.337	0.000	0.000	0.000	0.000
6	A	24	GLY	0	-0.011	-0.007	9.775	1.322	1.322	0.000	0.000	0.000	0.000
7	A	25	LEU	0	-0.015	-0.023	11.762	0.360	0.360	0.000	0.000	0.000	0.000
8	A	26	ILE	0	0.049	0.011	15.027	0.442	0.442	0.000	0.000	0.000	0.000
9	A	27	GLN	0	-0.019	-0.011	17.725	0.750	0.750	0.000	0.000	0.000	0.000
10	A	28	LYS	1	0.934	0.972	21.306	10.492	10.492	0.000	0.000	0.000	0.000
11	A	29	SER	0	0.001	-0.006	24.079	0.160	0.160	0.000	0.000	0.000	0.000
12	A	30	SER	0	-0.024	-0.027	23.802	0.139	0.139	0.000	0.000	0.000	0.000
13	A	31	ALA	0	0.098	0.053	25.641	0.168	0.168	0.000	0.000	0.000	0.000
14	A	32	PRO	0	-0.007	-0.006	29.436	-0.121	-0.121	0.000	0.000	0.000	0.000
15	A	33	GLU	-1	-0.872	-0.946	31.391	-8.976	-8.976	0.000	0.000	0.000	0.000
16	A	34	ILE	0	-0.049	-0.023	27.029	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	35	ARG	1	0.895	0.934	25.203	10.232	10.232	0.000	0.000	0.000	0.000
18	A	36	GLN	0	-0.074	-0.048	27.555	-0.168	-0.168	0.000	0.000	0.000	0.000
19	A	37	ASN	0	-0.003	0.011	29.340	0.239	0.239	0.000	0.000	0.000	0.000
20	A	38	PRO	0	0.010	-0.009	28.969	-0.353	-0.353	0.000	0.000	0.000	0.000
21	A	39	PHE	0	0.063	0.046	25.221	-0.280	-0.280	0.000	0.000	0.000	0.000
22	A	40	ASN	0	-0.006	-0.018	23.920	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	41	SER	0	0.011	0.002	24.078	-0.493	-0.493	0.000	0.000	0.000	0.000
24	A	42	ASP	-1	-0.906	-0.953	24.947	-10.490	-10.490	0.000	0.000	0.000	0.000
25	A	43	VAL	0	-0.004	0.006	21.247	-0.423	-0.423	0.000	0.000	0.000	0.000
26	A	44	LEU	0	0.008	0.002	18.750	-0.692	-0.692	0.000	0.000	0.000	0.000
27	A	45	ASN	0	-0.001	0.003	20.011	-0.776	-0.776	0.000	0.000	0.000	0.000
28	A	46	GLY	0	0.041	0.025	21.243	-0.250	-0.250	0.000	0.000	0.000	0.000
29	A	47	ILE	0	-0.028	-0.025	15.662	-0.530	-0.530	0.000	0.000	0.000	0.000
30	A	48	ASN	0	0.008	-0.011	16.532	-1.522	-1.522	0.000	0.000	0.000	0.000
31	A	49	GLN	0	-0.058	-0.018	17.357	-0.434	-0.434	0.000	0.000	0.000	0.000
32	A	50	ALA	0	-0.014	0.003	16.159	-0.143	-0.143	0.000	0.000	0.000	0.000
33	A	51	CYS	0	-0.040	-0.030	12.450	-1.061	-1.061	0.000	0.000	0.000	0.000
34	A	52	ASN	0	0.011	0.009	12.977	-1.501	-1.501	0.000	0.000	0.000	0.000
35	A	53	VAL	0	-0.035	-0.012	15.200	-0.193	-0.193	0.000	0.000	0.000	0.000
36	A	54	ARG	1	0.734	0.857	11.794	19.755	19.755	0.000	0.000	0.000	0.000
37	A	55	GLY	0	-0.030	-0.003	10.747	-1.694	-1.694	0.000	0.000	0.000	0.000
38	A	56	TYR	0	-0.009	-0.009	5.708	-2.123	-2.123	0.000	0.000	0.000	0.000
39	A	57	SER	0	-0.010	-0.008	8.951	2.608	2.608	0.000	0.000	0.000	0.000
40	A	58	THR	0	0.016	-0.015	10.766	-0.661	-0.661	0.000	0.000	0.000	0.000
41	A	59	ARG	1	0.914	0.965	9.924	22.126	22.126	0.000	0.000	0.000	0.000
42	A	60	MET	0	-0.007	0.014	13.589	-0.339	-0.339	0.000	0.000	0.000	0.000
43	A	61	THR	0	-0.004	0.008	16.574	0.072	0.072	0.000	0.000	0.000	0.000
44	A	62	VAL	0	0.006	-0.007	18.269	0.442	0.442	0.000	0.000	0.000	0.000
45	A	63	SER	0	-0.024	0.004	21.029	0.690	0.690	0.000	0.000	0.000	0.000
46	A	64	GLU	-1	-0.936	-0.959	23.294	-9.968	-9.968	0.000	0.000	0.000	0.000
47	A	65	ASN	0	-0.064	-0.059	26.041	0.349	0.349	0.000	0.000	0.000	0.000
48	A	66	SER	0	0.062	0.005	25.013	-0.349	-0.349	0.000	0.000	0.000	0.000
49	A	67	GLY	0	-0.013	0.010	24.386	-0.393	-0.393	0.000	0.000	0.000	0.000
50	A	68	ASP	-1	-0.850	-0.907	23.962	-11.346	-11.346	0.000	0.000	0.000	0.000
51	A	69	LEU	0	0.011	0.001	19.829	-0.619	-0.619	0.000	0.000	0.000	0.000
52	A	70	TYR	0	0.016	0.009	19.450	-0.919	-0.919	0.000	0.000	0.000	0.000
53	A	71	HIS	0	0.033	0.004	18.875	-1.211	-1.211	0.000	0.000	0.000	0.000
54	A	72	GLU	-1	-0.748	-0.810	17.134	-14.953	-14.953	0.000	0.000	0.000	0.000
55	A	73	VAL	0	0.043	0.005	14.486	-1.113	-1.113	0.000	0.000	0.000	0.000
56	A	74	LYS	1	0.930	0.977	14.052	13.755	13.755	0.000	0.000	0.000	0.000
57	A	75	THR	0	-0.011	-0.024	14.345	-0.980	-0.980	0.000	0.000	0.000	0.000
58	A	76	MET	0	-0.026	-0.003	11.570	-1.179	-1.179	0.000	0.000	0.000	0.000
59	A	77	ILE	0	0.013	0.008	10.034	-2.301	-2.301	0.000	0.000	0.000	0.000
60	A	78	GLN	0	-0.066	-0.045	9.879	-1.422	-1.422	0.000	0.000	0.000	0.000
61	A	79	SER	0	-0.066	-0.033	10.719	-0.442	-0.442	0.000	0.000	0.000	0.000
62	A	80	LYS	1	0.899	0.950	5.525	32.924	32.924	0.000	0.000	0.000	0.000
63	A	81	SER	0	-0.070	-0.031	5.668	-2.354	-2.354	0.000	0.000	0.000	0.000
64	A	82	VAL	0	-0.028	0.000	6.322	0.675	0.675	0.000	0.000	0.000	0.000
65	A	83	ASP	-1	-0.770	-0.853	2.605	-66.678	-61.254	0.912	-3.487	-2.850	-0.040
66	A	84	GLY	0	0.028	0.012	4.929	-0.243	-0.182	-0.001	-0.003	-0.056	0.000
67	A	85	PHE	0	-0.015	-0.012	8.611	0.699	0.699	0.000	0.000	0.000	0.000
68	A	86	ILE	0	0.039	0.024	12.094	0.027	0.027	0.000	0.000	0.000	0.000
69	A	87	LEU	0	-0.017	0.004	15.426	0.103	0.103	0.000	0.000	0.000	0.000
70	A	88	LEU	0	-0.048	-0.033	18.485	0.312	0.312	0.000	0.000	0.000	0.000
71	A	89	TYR	0	-0.074	-0.068	21.018	0.681	0.681	0.000	0.000	0.000	0.000
72	A	90	SER	0	0.014	-0.028	22.751	-0.432	-0.432	0.000	0.000	0.000	0.000
73	A	91	LEU	0	-0.016	-0.013	25.119	0.503	0.503	0.000	0.000	0.000	0.000
74	A	92	LYS	1	0.977	0.999	26.436	9.710	9.710	0.000	0.000	0.000	0.000
75	A	93	ASP	-1	-0.907	-0.968	27.436	-10.155	-10.155	0.000	0.000	0.000	0.000
76	A	94	ASP	-1	-0.794	-0.887	22.568	-12.913	-12.913	0.000	0.000	0.000	0.000
77	A	95	PRO	0	-0.003	-0.015	23.469	-0.465	-0.465	0.000	0.000	0.000	0.000
78	A	96	ILE	0	-0.008	0.001	18.036	-0.636	-0.636	0.000	0.000	0.000	0.000
79	A	97	GLU	-1	-0.736	-0.854	18.603	-14.722	-14.722	0.000	0.000	0.000	0.000
80	A	98	HIS	0	0.025	0.059	19.470	-0.985	-0.985	0.000	0.000	0.000	0.000
81	A	99	LEU	0	-0.049	-0.017	16.405	-0.540	-0.540	0.000	0.000	0.000	0.000
82	A	100	LEU	0	-0.012	-0.016	13.536	-1.086	-1.086	0.000	0.000	0.000	0.000
83	A	101	ASN	0	-0.023	-0.035	14.920	-1.745	-1.745	0.000	0.000	0.000	0.000
84	A	102	GLU	-1	-0.984	-0.981	16.662	-15.411	-15.411	0.000	0.000	0.000	0.000
85	A	103	PHE	0	-0.121	-0.063	12.790	-0.311	-0.311	0.000	0.000	0.000	0.000
86	A	104	LYS	1	0.881	0.948	11.914	16.986	16.986	0.000	0.000	0.000	0.000
87	A	105	VAL	0	-0.019	0.014	9.004	-2.596	-2.596	0.000	0.000	0.000	0.000
88	A	106	PRO	0	0.014	0.001	8.355	2.017	2.017	0.000	0.000	0.000	0.000
89	A	107	TYR	0	-0.052	-0.067	11.179	-0.503	-0.503	0.000	0.000	0.000	0.000
90	A	108	LEU	0	-0.011	0.020	13.709	0.301	0.301	0.000	0.000	0.000	0.000
91	A	109	ILE	0	0.007	-0.010	16.812	-0.087	-0.087	0.000	0.000	0.000	0.000
92	A	110	VAL	0	-0.021	0.000	19.807	0.152	0.152	0.000	0.000	0.000	0.000
93	A	111	GLY	0	0.003	-0.003	22.139	0.313	0.313	0.000	0.000	0.000	0.000
94	A	112	LYS	1	0.939	0.974	25.076	9.824	9.824	0.000	0.000	0.000	0.000
95	A	113	SER	0	-0.007	0.036	23.554	0.002	0.002	0.000	0.000	0.000	0.000
96	A	114	LEU	0	0.001	-0.013	25.218	0.429	0.429	0.000	0.000	0.000	0.000
97	A	115	ASN	0	-0.078	-0.038	24.095	0.776	0.776	0.000	0.000	0.000	0.000
98	A	116	TYR	0	0.021	0.002	21.690	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	117	GLU	-1	-0.898	-0.940	23.396	-12.069	-12.069	0.000	0.000	0.000	0.000
100	A	118	ASN	0	-0.065	-0.073	19.077	-1.239	-1.239	0.000	0.000	0.000	0.000
101	A	119	ILE	0	-0.007	0.035	18.141	-0.894	-0.894	0.000	0.000	0.000	0.000
102	A	120	ILE	0	-0.038	-0.027	16.482	0.693	0.693	0.000	0.000	0.000	0.000
103	A	121	HIS	0	-0.013	0.001	19.686	-0.239	-0.239	0.000	0.000	0.000	0.000
104	A	122	ILE	0	-0.045	-0.034	19.692	0.148	0.148	0.000	0.000	0.000	0.000
105	A	123	ASP	-1	-0.821	-0.915	23.259	-10.926	-10.926	0.000	0.000	0.000	0.000
106	A	124	ASN	0	-0.028	-0.021	26.585	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	125	ASP	-1	-0.815	-0.901	30.190	-9.132	-9.132	0.000	0.000	0.000	0.000
108	A	126	ASN	0	0.019	-0.020	30.284	0.496	0.496	0.000	0.000	0.000	0.000
109	A	127	ILE	0	0.008	0.032	34.054	0.214	0.214	0.000	0.000	0.000	0.000
110	A	128	ASP	-1	-0.877	-0.945	36.573	-7.763	-7.763	0.000	0.000	0.000	0.000
111	A	129	ALA	0	-0.050	-0.026	35.691	0.211	0.211	0.000	0.000	0.000	0.000
112	A	130	ALA	0	0.006	0.001	37.750	0.185	0.185	0.000	0.000	0.000	0.000
113	A	131	TYR	0	-0.074	-0.022	39.893	0.253	0.253	0.000	0.000	0.000	0.000
114	A	132	GLN	0	0.045	0.004	40.736	0.382	0.382	0.000	0.000	0.000	0.000
115	A	133	LEU	0	-0.038	-0.005	40.976	0.179	0.179	0.000	0.000	0.000	0.000
116	A	134	THR	0	0.008	-0.010	43.315	0.200	0.200	0.000	0.000	0.000	0.000
117	A	135	GLN	0	0.034	0.030	45.698	0.238	0.238	0.000	0.000	0.000	0.000
118	A	136	TYR	0	-0.113	-0.074	45.921	0.183	0.183	0.000	0.000	0.000	0.000
119	A	137	LEU	0	0.014	-0.005	46.184	0.170	0.170	0.000	0.000	0.000	0.000
120	A	138	TYR	0	0.026	0.012	49.358	0.199	0.199	0.000	0.000	0.000	0.000
121	A	139	HIS	0	-0.023	-0.011	51.026	0.184	0.184	0.000	0.000	0.000	0.000
122	A	140	LEU	0	-0.087	-0.039	50.162	0.149	0.149	0.000	0.000	0.000	0.000
123	A	141	GLY	0	-0.034	-0.022	53.786	0.125	0.125	0.000	0.000	0.000	0.000
124	A	142	HIS	0	0.040	0.052	51.578	0.135	0.135	0.000	0.000	0.000	0.000
125	A	143	ARG	1	0.861	0.918	53.886	5.645	5.645	0.000	0.000	0.000	0.000
126	A	144	HIS	0	0.009	0.011	54.094	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	145	ILE	0	0.010	0.005	47.733	0.008	0.008	0.000	0.000	0.000	0.000
128	A	146	LEU	0	0.039	0.037	47.543	0.003	0.003	0.000	0.000	0.000	0.000
129	A	147	PHE	0	0.002	0.001	39.135	-0.123	-0.123	0.000	0.000	0.000	0.000
130	A	148	LEU	0	-0.008	-0.009	42.947	0.005	0.005	0.000	0.000	0.000	0.000
131	A	149	GLN	0	0.027	-0.018	38.115	-0.343	-0.343	0.000	0.000	0.000	0.000
132	A	150	GLU	-1	-0.844	-0.904	33.574	-8.856	-8.856	0.000	0.000	0.000	0.000
133	A	151	SER	0	0.009	-0.006	36.552	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	152	GLY	0	-0.012	-0.015	33.156	-0.227	-0.227	0.000	0.000	0.000	0.000
135	A	153	HIS	0	0.030	0.009	31.953	0.140	0.140	0.000	0.000	0.000	0.000
136	A	154	TYR	0	-0.018	-0.022	26.692	-0.149	-0.149	0.000	0.000	0.000	0.000
137	A	155	ALA	0	0.069	0.024	28.648	0.255	0.255	0.000	0.000	0.000	0.000
138	A	156	VAL	0	0.007	0.017	29.423	0.193	0.193	0.000	0.000	0.000	0.000
139	A	157	THR	0	-0.021	-0.027	31.158	0.143	0.143	0.000	0.000	0.000	0.000
140	A	158	GLU	-1	-0.904	-0.954	33.785	-8.280	-8.280	0.000	0.000	0.000	0.000
141	A	159	ASP	-1	-0.861	-0.932	32.044	-9.386	-9.386	0.000	0.000	0.000	0.000
142	A	160	ARG	1	0.826	0.900	31.998	9.344	9.344	0.000	0.000	0.000	0.000
143	A	161	SER	0	0.018	0.018	37.277	0.250	0.250	0.000	0.000	0.000	0.000
144	A	162	VAL	0	-0.026	-0.016	37.702	0.246	0.246	0.000	0.000	0.000	0.000
145	A	163	GLY	0	0.049	0.022	39.196	0.168	0.168	0.000	0.000	0.000	0.000
146	A	164	PHE	0	-0.043	-0.024	40.753	0.189	0.189	0.000	0.000	0.000	0.000
147	A	165	LYS	1	0.950	0.959	42.876	7.380	7.380	0.000	0.000	0.000	0.000
148	A	166	GLN	0	0.023	0.023	40.907	0.092	0.092	0.000	0.000	0.000	0.000
149	A	167	TYR	0	0.061	0.032	45.025	0.175	0.175	0.000	0.000	0.000	0.000
150	A	168	CYS	0	-0.092	-0.048	46.874	0.189	0.189	0.000	0.000	0.000	0.000
151	A	169	ASP	-1	-0.930	-0.960	47.667	-6.377	-6.377	0.000	0.000	0.000	0.000
152	A	170	ASP	-1	-0.899	-0.940	47.495	-6.575	-6.575	0.000	0.000	0.000	0.000
153	A	171	VAL	0	-0.094	-0.041	50.697	0.148	0.148	0.000	0.000	0.000	0.000
154	A	172	LYS	1	0.833	0.924	52.834	6.106	6.106	0.000	0.000	0.000	0.000
155	A	173	ILE	0	-0.046	-0.004	50.712	0.145	0.145	0.000	0.000	0.000	0.000
156	A	174	SER	0	-0.003	-0.017	52.707	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	175	ASN	0	0.002	-0.011	47.766	-0.067	-0.067	0.000	0.000	0.000	0.000
158	A	176	ASP	-1	-0.917	-0.947	48.024	-6.135	-6.135	0.000	0.000	0.000	0.000
159	A	177	CYM	-1	-0.893	-0.945	43.149	-7.374	-7.374	0.000	0.000	0.000	0.000
160	A	178	VAL	0	-0.007	0.003	45.041	0.040	0.040	0.000	0.000	0.000	0.000
161	A	179	VAL	0	-0.004	0.005	39.660	-0.121	-0.121	0.000	0.000	0.000	0.000
162	A	180	ILE	0	-0.005	0.002	41.156	0.149	0.149	0.000	0.000	0.000	0.000
163	A	181	LYS	1	0.874	0.938	37.819	7.640	7.640	0.000	0.000	0.000	0.000
164	A	182	SER	0	-0.007	-0.010	39.773	-0.115	-0.115	0.000	0.000	0.000	0.000
165	A	183	MET	0	0.035	0.020	41.873	0.079	0.079	0.000	0.000	0.000	0.000
166	A	184	ASN	0	-0.035	-0.021	44.082	0.077	0.077	0.000	0.000	0.000	0.000
167	A	185	ASP	-1	-0.793	-0.901	44.677	-6.728	-6.728	0.000	0.000	0.000	0.000
168	A	186	LEU	0	-0.041	-0.017	43.900	0.075	0.075	0.000	0.000	0.000	0.000
169	A	187	ARG	1	0.907	0.948	46.532	6.374	6.374	0.000	0.000	0.000	0.000
170	A	188	ASP	-1	-0.932	-0.952	49.781	-5.958	-5.958	0.000	0.000	0.000	0.000
171	A	189	PHE	0	-0.071	-0.041	48.584	0.092	0.092	0.000	0.000	0.000	0.000
172	A	190	ILE	0	-0.073	-0.026	50.556	0.078	0.078	0.000	0.000	0.000	0.000
173	A	199	HIS	0	-0.060	-0.045	58.412	0.081	0.081	0.000	0.000	0.000	0.000
174	A	200	MET	0	0.016	0.027	55.222	-0.043	-0.043	0.000	0.000	0.000	0.000
175	A	201	PRO	0	0.000	0.003	51.768	0.047	0.047	0.000	0.000	0.000	0.000
176	A	202	SER	0	-0.017	-0.047	54.046	0.036	0.036	0.000	0.000	0.000	0.000
177	A	203	VAL	0	-0.020	-0.022	48.277	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	204	ILE	0	0.013	0.008	45.854	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	205	ILE	0	-0.008	-0.004	41.775	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	206	THR	0	0.001	0.015	40.280	0.053	0.053	0.000	0.000	0.000	0.000
181	A	207	SER	0	-0.003	-0.020	36.262	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	208	ASP	-1	-0.799	-0.900	32.778	-9.413	-9.413	0.000	0.000	0.000	0.000
183	A	209	VAL	0	-0.024	-0.010	34.312	0.275	0.275	0.000	0.000	0.000	0.000
184	A	210	MET	0	-0.005	0.005	33.074	0.257	0.257	0.000	0.000	0.000	0.000
185	A	211	LEU	0	0.033	0.025	36.770	0.184	0.184	0.000	0.000	0.000	0.000
186	A	212	ASN	0	-0.026	-0.035	39.166	0.243	0.243	0.000	0.000	0.000	0.000
187	A	213	MET	0	0.001	0.001	38.988	0.128	0.128	0.000	0.000	0.000	0.000
188	A	214	GLN	0	-0.034	-0.024	39.980	0.138	0.138	0.000	0.000	0.000	0.000
189	A	215	LEU	0	0.068	0.033	42.990	0.156	0.156	0.000	0.000	0.000	0.000
190	A	216	LEU	0	-0.020	-0.010	43.948	0.175	0.175	0.000	0.000	0.000	0.000
191	A	217	ASN	0	-0.089	-0.034	45.487	0.208	0.208	0.000	0.000	0.000	0.000
192	A	218	VAL	0	0.065	0.022	46.932	0.132	0.132	0.000	0.000	0.000	0.000
193	A	219	LEU	0	0.008	0.006	48.709	0.141	0.141	0.000	0.000	0.000	0.000
194	A	220	TYR	0	-0.045	-0.007	50.446	0.161	0.161	0.000	0.000	0.000	0.000
195	A	221	GLU	-1	-0.919	-0.955	51.616	-5.819	-5.819	0.000	0.000	0.000	0.000
196	A	222	TYR	0	-0.079	-0.044	52.679	0.148	0.148	0.000	0.000	0.000	0.000
197	A	223	GLN	0	-0.090	-0.051	55.316	0.138	0.138	0.000	0.000	0.000	0.000
198	A	224	LEU	0	-0.001	0.019	53.955	0.081	0.081	0.000	0.000	0.000	0.000
199	A	225	ARG	1	0.908	0.949	53.893	5.467	5.467	0.000	0.000	0.000	0.000
200	A	226	ILE	0	-0.026	0.019	49.102	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	227	PRO	0	-0.058	-0.049	52.391	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	228	GLU	-1	-0.993	-1.012	53.813	-5.498	-5.498	0.000	0.000	0.000	0.000
203	A	229	ASP	-1	-0.852	-0.913	56.549	-5.262	-5.262	0.000	0.000	0.000	0.000
204	A	230	ILE	0	-0.035	-0.016	51.718	0.001	0.001	0.000	0.000	0.000	0.000
205	A	231	GLN	0	0.043	0.027	50.547	-0.157	-0.157	0.000	0.000	0.000	0.000
206	A	232	THR	0	-0.014	-0.032	46.015	0.027	0.027	0.000	0.000	0.000	0.000
207	A	233	ALA	0	0.016	0.030	43.825	0.014	0.014	0.000	0.000	0.000	0.000
208	A	234	THR	0	0.015	0.022	38.761	-0.061	-0.061	0.000	0.000	0.000	0.000
209	A	235	PHE	0	0.009	-0.009	35.360	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	236	ASN	0	-0.024	-0.016	31.742	-0.170	-0.170	0.000	0.000	0.000	0.000
211	A	237	THR	0	0.004	-0.022	34.494	0.039	0.039	0.000	0.000	0.000	0.000
212	A	238	SER	0	0.047	0.013	33.747	-0.224	-0.224	0.000	0.000	0.000	0.000
213	A	239	PHE	0	0.026	0.014	35.169	0.230	0.230	0.000	0.000	0.000	0.000
214	A	240	LEU	0	0.042	0.003	35.069	0.232	0.232	0.000	0.000	0.000	0.000
215	A	241	THR	0	0.069	0.052	37.618	0.094	0.094	0.000	0.000	0.000	0.000
216	A	242	GLU	-1	-0.869	-0.928	39.028	-7.279	-7.279	0.000	0.000	0.000	0.000
217	A	243	ASN	0	-0.131	-0.068	40.043	0.329	0.329	0.000	0.000	0.000	0.000
218	A	244	ALA	0	0.016	0.031	42.463	0.050	0.050	0.000	0.000	0.000	0.000
219	A	245	THR	0	-0.077	-0.014	43.781	0.150	0.150	0.000	0.000	0.000	0.000
220	A	246	PRO	0	0.011	0.000	47.397	0.023	0.023	0.000	0.000	0.000	0.000
221	A	247	SER	0	0.076	0.026	44.934	-0.084	-0.084	0.000	0.000	0.000	0.000
222	A	248	GLN	0	0.025	0.004	42.231	0.060	0.060	0.000	0.000	0.000	0.000
223	A	249	THR	0	-0.021	-0.036	42.770	-0.144	-0.144	0.000	0.000	0.000	0.000
224	A	250	SER	0	-0.009	0.005	38.830	-0.119	-0.119	0.000	0.000	0.000	0.000
225	A	251	VAL	0	0.026	0.034	36.066	0.033	0.033	0.000	0.000	0.000	0.000
226	A	252	ASN	0	0.017	0.011	33.703	-0.368	-0.368	0.000	0.000	0.000	0.000
227	A	253	ILE	0	0.016	-0.012	30.182	0.060	0.060	0.000	0.000	0.000	0.000
228	A	254	ASN	0	-0.042	-0.016	29.659	-0.263	-0.263	0.000	0.000	0.000	0.000
229	A	255	PRO	0	0.095	0.024	27.003	-0.392	-0.392	0.000	0.000	0.000	0.000
230	A	256	ASP	-1	-0.835	-0.908	24.921	-11.192	-11.192	0.000	0.000	0.000	0.000
231	A	257	VAL	0	0.023	0.003	23.839	-0.651	-0.651	0.000	0.000	0.000	0.000
232	A	258	LEU	0	-0.008	0.031	23.642	-0.652	-0.652	0.000	0.000	0.000	0.000
233	A	259	GLY	0	0.032	0.013	20.812	-0.658	-0.658	0.000	0.000	0.000	0.000
234	A	260	PHE	0	-0.006	0.000	19.263	-0.994	-0.994	0.000	0.000	0.000	0.000
235	A	261	THR	0	-0.063	-0.055	19.111	-0.745	-0.745	0.000	0.000	0.000	0.000
236	A	262	ALA	0	0.000	0.013	18.282	-0.758	-0.758	0.000	0.000	0.000	0.000
237	A	263	GLY	0	0.022	0.004	15.171	-1.124	-1.124	0.000	0.000	0.000	0.000
238	A	264	ASN	0	-0.016	-0.026	14.117	-2.064	-2.064	0.000	0.000	0.000	0.000
239	A	265	THR	0	-0.014	0.013	15.137	-0.451	-0.451	0.000	0.000	0.000	0.000
240	A	266	ILE	0	0.032	0.019	11.001	-0.845	-0.845	0.000	0.000	0.000	0.000
241	A	267	ILE	0	-0.008	-0.002	9.776	-2.229	-2.229	0.000	0.000	0.000	0.000
242	A	268	ASP	-1	-0.879	-0.934	10.649	-20.848	-20.848	0.000	0.000	0.000	0.000
243	A	269	VAL	0	-0.081	-0.027	11.269	-0.606	-0.606	0.000	0.000	0.000	0.000
244	A	270	LEU	0	-0.010	0.002	6.488	-1.909	-1.909	0.000	0.000	0.000	0.000
245	A	271	ARG	1	0.864	0.948	6.886	21.029	21.029	0.000	0.000	0.000	0.000
246	A	272	ASN	0	0.004	-0.006	8.736	1.699	1.699	0.000	0.000	0.000	0.000
247	A	273	GLU	-1	-0.920	-0.941	9.654	-25.269	-25.269	0.000	0.000	0.000	0.000
248	A	274	THR	0	-0.055	-0.034	11.343	2.299	2.299	0.000	0.000	0.000	0.000
249	A	275	ILE	0	-0.012	-0.010	14.024	0.212	0.212	0.000	0.000	0.000	0.000
250	A	276	SER	0	0.066	0.035	17.152	0.267	0.267	0.000	0.000	0.000	0.000
251	A	277	PHE	0	0.030	0.000	14.468	0.730	0.730	0.000	0.000	0.000	0.000
252	A	278	ARG	1	0.821	0.909	20.105	14.788	14.788	0.000	0.000	0.000	0.000
253	A	279	GLU	-1	-0.848	-0.908	22.058	-11.854	-11.854	0.000	0.000	0.000	0.000
254	A	280	LYS	1	0.797	0.873	19.616	15.395	15.395	0.000	0.000	0.000	0.000
255	A	281	LEU	0	0.072	0.036	25.345	-0.068	-0.068	0.000	0.000	0.000	0.000
256	A	282	ILE	0	-0.054	-0.020	25.652	0.036	0.036	0.000	0.000	0.000	0.000
257	A	283	SER	0	0.005	-0.001	29.054	0.189	0.189	0.000	0.000	0.000	0.000
258	A	284	THR	0	0.029	0.015	32.292	-0.093	-0.093	0.000	0.000	0.000	0.000
259	A	285	GLN	0	-0.011	-0.007	34.326	0.127	0.127	0.000	0.000	0.000	0.000
260	A	286	ILE	0	0.014	0.022	38.114	-0.099	-0.099	0.000	0.000	0.000	0.000
261	A	287	VAL	0	-0.027	-0.008	38.758	0.088	0.088	0.000	0.000	0.000	0.000
262	A	288	GLU	-1	-0.863	-0.913	41.776	-6.564	-6.564	0.000	0.000	0.000	0.000
263	A	289	ARG	1	0.765	0.856	41.726	7.169	7.169	0.000	0.000	0.000	0.000
264	A	290	VAL	0	0.019	0.000	46.750	0.096	0.096	0.000	0.000	0.000	0.000
265	A	291	SER	0	-0.030	-0.002	46.673	0.090	0.090	0.000	0.000	0.000	0.000
266	A	292	THR	0	0.049	0.056	47.619	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	293	THR	0	-0.005	-0.015	50.253	0.016	0.016	0.000	0.000	0.000	0.000
268	A	294	LYS	1	0.907	0.964	53.414	5.660	5.660	0.000	0.000	0.000	0.000
269	A	295	ILE	0	-0.014	0.020	55.896	0.099	0.099	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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