FMO DATABASE

FMODB ID: MV5QZ

Calculation Name: 5XSD-A-Xray372

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 5XSD

Chain ID: A

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

UniProt ID: A6LW08

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	257
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3182819.419297
FMO2-HF: Nuclear repulsion	3083716.813469
FMO2-HF: Total energy	-99102.605828
FMO2-MP2: Total energy	-99391.491255

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:14:LYS)

Summations of interaction energy for fragment #1(A:14: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.
0.376	7.24	1.531	-2.98	-5.414	-0.014

Interaction energy analysis for fragmet #1(A:14:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.996 / q_NPA : 0.996

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	16	LYS	1	0.846	0.914	3.502	20.651	22.750	0.010	-1.065	-1.043	0.004
4	A	17	ILE	0	-0.007	-0.018	5.952	3.388	3.388	0.000	0.000	0.000	0.000
5	A	18	VAL	0	-0.007	-0.006	8.601	-0.542	-0.542	0.000	0.000	0.000	0.000
6	A	19	LEU	0	-0.014	-0.007	11.961	0.774	0.774	0.000	0.000	0.000	0.000
7	A	20	ILE	0	0.004	0.002	14.478	0.172	0.172	0.000	0.000	0.000	0.000
8	A	21	SER	0	0.010	-0.008	18.056	0.296	0.296	0.000	0.000	0.000	0.000
9	A	22	HIS	0	-0.022	-0.007	20.397	0.497	0.497	0.000	0.000	0.000	0.000
10	A	23	ILE	0	0.066	0.021	23.594	0.262	0.262	0.000	0.000	0.000	0.000
11	A	24	LYS	1	0.914	0.977	19.967	14.847	14.847	0.000	0.000	0.000	0.000
12	A	25	THR	0	0.045	0.003	22.800	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	26	ASN	0	0.044	0.031	25.024	0.139	0.139	0.000	0.000	0.000	0.000
14	A	27	PRO	0	0.098	0.039	23.645	-0.719	-0.719	0.000	0.000	0.000	0.000
15	A	28	TYR	0	0.012	-0.022	22.770	-0.781	-0.781	0.000	0.000	0.000	0.000
16	A	29	TRP	0	-0.004	-0.016	20.019	-0.857	-0.857	0.000	0.000	0.000	0.000
17	A	30	LEU	0	-0.053	-0.025	18.950	-1.009	-1.009	0.000	0.000	0.000	0.000
18	A	31	ASP	-1	-0.786	-0.890	17.914	-16.173	-16.173	0.000	0.000	0.000	0.000
19	A	32	ILE	0	-0.055	-0.015	17.204	-1.017	-1.017	0.000	0.000	0.000	0.000
20	A	33	LYS	1	0.803	0.891	13.166	21.417	21.417	0.000	0.000	0.000	0.000
21	A	34	ALA	0	0.019	0.020	13.340	-1.921	-1.921	0.000	0.000	0.000	0.000
22	A	35	GLY	0	0.013	0.015	13.154	-1.468	-1.468	0.000	0.000	0.000	0.000
23	A	36	ALA	0	-0.016	-0.025	12.218	-1.342	-1.342	0.000	0.000	0.000	0.000
24	A	37	GLU	-1	-0.801	-0.897	9.196	-28.286	-28.286	0.000	0.000	0.000	0.000
25	A	38	ARG	1	0.868	0.943	8.289	16.047	16.047	0.000	0.000	0.000	0.000
26	A	39	ALA	0	0.036	0.010	9.275	-1.752	-1.752	0.000	0.000	0.000	0.000
27	A	40	ALA	0	-0.021	-0.007	6.136	-1.652	-1.652	0.000	0.000	0.000	0.000
28	A	41	LYS	1	0.853	0.920	4.329	24.637	24.750	-0.001	-0.005	-0.107	0.000
29	A	42	GLU	-1	-0.874	-0.924	5.217	-30.206	-30.206	0.000	0.000	0.000	0.000
30	A	43	ARG	1	0.803	0.885	7.324	25.411	25.411	0.000	0.000	0.000	0.000
31	A	44	GLY	0	-0.023	0.008	3.289	-0.107	0.397	0.041	-0.159	-0.387	-0.001
32	A	45	ALA	0	-0.021	-0.026	2.367	-3.238	-0.295	1.103	-1.704	-2.341	-0.015
33	A	46	VAL	0	-0.040	-0.018	2.799	-6.531	-5.355	0.379	-0.043	-1.512	-0.002
34	A	47	VAL	0	0.021	0.003	4.945	3.782	3.811	-0.001	-0.004	-0.024	0.000
35	A	48	GLU	-1	-0.836	-0.898	8.509	-24.030	-24.030	0.000	0.000	0.000	0.000
36	A	49	PHE	0	-0.001	-0.002	11.204	1.089	1.089	0.000	0.000	0.000	0.000
37	A	50	LEU	0	0.008	0.001	14.664	0.708	0.708	0.000	0.000	0.000	0.000
38	A	72	VAL	0	0.017	0.005	9.520	-0.171	-0.171	0.000	0.000	0.000	0.000
39	A	73	SER	0	-0.021	-0.022	6.916	-0.075	-0.075	0.000	0.000	0.000	0.000
40	A	74	GLY	0	0.023	0.010	9.261	1.098	1.098	0.000	0.000	0.000	0.000
41	A	75	ILE	0	-0.034	0.004	11.381	-0.956	-0.956	0.000	0.000	0.000	0.000
42	A	76	ILE	0	0.017	0.009	12.346	0.715	0.715	0.000	0.000	0.000	0.000
43	A	77	THR	0	-0.006	-0.016	15.639	-0.142	-0.142	0.000	0.000	0.000	0.000
44	A	78	TYR	0	0.032	0.029	19.123	0.317	0.317	0.000	0.000	0.000	0.000
45	A	79	VAL	0	-0.038	-0.016	22.342	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	80	GLN	0	0.027	0.013	25.719	0.320	0.320	0.000	0.000	0.000	0.000
47	A	81	GLU	-1	-0.975	-1.016	28.887	-9.212	-9.212	0.000	0.000	0.000	0.000
48	A	82	GLU	-1	-0.904	-0.923	31.641	-8.725	-8.725	0.000	0.000	0.000	0.000
49	A	83	GLY	0	-0.028	-0.023	30.425	-0.140	-0.140	0.000	0.000	0.000	0.000
50	A	84	GLN	0	-0.030	-0.026	30.057	0.027	0.027	0.000	0.000	0.000	0.000
51	A	85	TYR	0	0.010	0.003	24.106	-0.324	-0.324	0.000	0.000	0.000	0.000
52	A	86	LYS	1	0.857	0.950	25.737	9.412	9.412	0.000	0.000	0.000	0.000
53	A	87	LYS	1	0.868	0.912	26.565	10.298	10.298	0.000	0.000	0.000	0.000
54	A	88	LYS	1	0.938	0.971	23.592	10.953	10.953	0.000	0.000	0.000	0.000
55	A	89	ILE	0	0.046	0.029	21.433	-0.541	-0.541	0.000	0.000	0.000	0.000
56	A	90	ASN	0	0.101	0.034	21.833	-0.655	-0.655	0.000	0.000	0.000	0.000
57	A	91	SER	0	-0.039	-0.032	23.463	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	92	ALA	0	-0.013	-0.007	18.581	-0.282	-0.282	0.000	0.000	0.000	0.000
59	A	93	MET	0	-0.019	-0.003	18.725	-0.717	-0.717	0.000	0.000	0.000	0.000
60	A	94	GLU	-1	-0.868	-0.889	20.323	-11.041	-11.041	0.000	0.000	0.000	0.000
61	A	95	LYS	1	0.831	0.923	17.398	13.020	13.020	0.000	0.000	0.000	0.000
62	A	96	GLY	0	0.014	0.018	16.729	-0.631	-0.631	0.000	0.000	0.000	0.000
63	A	97	ILE	0	-0.047	-0.012	13.395	-0.993	-0.993	0.000	0.000	0.000	0.000
64	A	98	PRO	0	-0.038	-0.017	12.777	0.889	0.889	0.000	0.000	0.000	0.000
65	A	99	VAL	0	0.030	0.000	14.954	-0.686	-0.686	0.000	0.000	0.000	0.000
66	A	100	VAL	0	-0.020	-0.010	16.046	0.604	0.604	0.000	0.000	0.000	0.000
67	A	101	THR	0	0.028	0.026	17.952	-0.430	-0.430	0.000	0.000	0.000	0.000
68	A	102	ILE	0	-0.001	-0.012	18.572	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	103	ALA	0	-0.004	-0.006	21.381	0.246	0.246	0.000	0.000	0.000	0.000
70	A	104	SER	0	-0.010	0.018	24.751	0.411	0.411	0.000	0.000	0.000	0.000
71	A	105	ASP	-1	-0.779	-0.887	25.263	-11.732	-11.732	0.000	0.000	0.000	0.000
72	A	106	GLU	-1	-0.796	-0.912	25.645	-10.173	-10.173	0.000	0.000	0.000	0.000
73	A	107	GLU	-1	-0.894	-0.937	26.995	-9.993	-9.993	0.000	0.000	0.000	0.000
74	A	108	ASP	-1	-0.775	-0.896	28.792	-10.055	-10.055	0.000	0.000	0.000	0.000
75	A	109	SER	0	-0.031	-0.006	24.961	-0.079	-0.079	0.000	0.000	0.000	0.000
76	A	110	ASN	0	-0.076	-0.040	24.062	0.130	0.130	0.000	0.000	0.000	0.000
77	A	111	ARG	1	0.859	0.920	21.068	11.226	11.226	0.000	0.000	0.000	0.000
78	A	112	ILE	0	-0.028	-0.019	17.376	0.265	0.265	0.000	0.000	0.000	0.000
79	A	113	ALA	0	-0.021	-0.022	19.427	0.280	0.280	0.000	0.000	0.000	0.000
80	A	114	TYR	0	-0.025	-0.004	20.885	-0.185	-0.185	0.000	0.000	0.000	0.000
81	A	115	VAL	0	-0.014	-0.009	18.631	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	116	GLY	0	0.071	0.018	21.948	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	117	THR	0	-0.003	0.012	24.998	-0.124	-0.124	0.000	0.000	0.000	0.000
84	A	118	ASP	-1	-0.844	-0.914	27.883	-9.859	-9.859	0.000	0.000	0.000	0.000
85	A	119	ASN	0	-0.025	-0.037	30.186	0.100	0.100	0.000	0.000	0.000	0.000
86	A	120	VAL	0	0.060	0.038	33.324	0.213	0.213	0.000	0.000	0.000	0.000
87	A	121	LEU	0	0.012	0.013	30.372	0.227	0.227	0.000	0.000	0.000	0.000
88	A	122	ALA	0	-0.016	-0.019	32.511	0.154	0.154	0.000	0.000	0.000	0.000
89	A	123	GLY	0	0.037	0.017	34.210	0.158	0.158	0.000	0.000	0.000	0.000
90	A	124	GLN	0	-0.046	-0.023	36.741	0.017	0.017	0.000	0.000	0.000	0.000
91	A	125	VAL	0	-0.057	-0.024	33.041	0.189	0.189	0.000	0.000	0.000	0.000
92	A	126	ALA	0	0.046	0.027	36.485	0.124	0.124	0.000	0.000	0.000	0.000
93	A	127	GLY	0	0.030	0.013	38.846	0.204	0.204	0.000	0.000	0.000	0.000
94	A	128	LYS	1	0.916	0.962	35.757	8.923	8.923	0.000	0.000	0.000	0.000
95	A	129	GLU	-1	-0.780	-0.873	38.260	-8.028	-8.028	0.000	0.000	0.000	0.000
96	A	130	MET	0	0.002	-0.008	40.302	0.187	0.187	0.000	0.000	0.000	0.000
97	A	131	VAL	0	-0.025	-0.020	43.656	0.168	0.168	0.000	0.000	0.000	0.000
98	A	132	LYS	1	0.798	0.897	38.887	8.271	8.271	0.000	0.000	0.000	0.000
99	A	133	GLN	0	-0.054	-0.024	41.561	0.280	0.280	0.000	0.000	0.000	0.000
100	A	134	ILE	0	-0.040	-0.030	45.340	0.135	0.135	0.000	0.000	0.000	0.000
101	A	135	GLY	0	0.039	0.047	47.831	0.160	0.160	0.000	0.000	0.000	0.000
102	A	136	THR	0	0.013	-0.020	48.665	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	137	SER	0	0.015	0.008	50.695	0.076	0.076	0.000	0.000	0.000	0.000
104	A	138	GLY	0	0.049	0.022	53.517	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	139	ASN	0	-0.107	-0.067	53.804	0.008	0.008	0.000	0.000	0.000	0.000
106	A	140	VAL	0	0.043	0.027	47.600	-0.056	-0.056	0.000	0.000	0.000	0.000
107	A	141	ALA	0	0.028	0.025	50.016	0.093	0.093	0.000	0.000	0.000	0.000
108	A	142	ILE	0	-0.004	0.000	45.249	-0.149	-0.149	0.000	0.000	0.000	0.000
109	A	143	VAL	0	-0.017	-0.002	46.086	0.136	0.136	0.000	0.000	0.000	0.000
110	A	144	MET	0	-0.021	-0.008	43.310	-0.197	-0.197	0.000	0.000	0.000	0.000
111	A	145	GLY	0	0.076	0.039	43.559	0.154	0.154	0.000	0.000	0.000	0.000
112	A	146	GLY	0	-0.008	0.000	41.917	0.102	0.102	0.000	0.000	0.000	0.000
113	A	147	LYS	1	0.924	0.941	42.707	6.477	6.477	0.000	0.000	0.000	0.000
114	A	148	ASN	0	0.022	-0.005	43.276	-0.096	-0.096	0.000	0.000	0.000	0.000
115	A	149	VAL	0	0.031	0.040	37.421	-0.061	-0.061	0.000	0.000	0.000	0.000
116	A	150	LYS	1	0.944	0.984	32.487	9.308	9.308	0.000	0.000	0.000	0.000
117	A	151	ASN	0	0.097	0.038	33.505	0.285	0.285	0.000	0.000	0.000	0.000
118	A	152	GLN	0	0.074	0.048	35.662	0.145	0.145	0.000	0.000	0.000	0.000
119	A	153	LYS	1	0.908	0.954	38.934	7.583	7.583	0.000	0.000	0.000	0.000
120	A	154	GLU	-1	-0.850	-0.926	34.239	-9.125	-9.125	0.000	0.000	0.000	0.000
121	A	155	ARG	1	0.792	0.907	33.005	9.238	9.238	0.000	0.000	0.000	0.000
122	A	156	VAL	0	0.027	0.008	38.421	0.091	0.091	0.000	0.000	0.000	0.000
123	A	157	GLU	-1	-0.971	-0.959	40.341	-7.710	-7.710	0.000	0.000	0.000	0.000
124	A	158	GLY	0	0.034	0.005	38.978	0.093	0.093	0.000	0.000	0.000	0.000
125	A	159	PHE	0	-0.031	-0.016	39.979	0.120	0.120	0.000	0.000	0.000	0.000
126	A	160	THR	0	-0.025	-0.038	42.064	0.211	0.211	0.000	0.000	0.000	0.000
127	A	161	GLN	0	-0.011	0.005	41.286	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	162	TYR	0	0.031	0.019	40.203	0.049	0.049	0.000	0.000	0.000	0.000
129	A	163	ILE	0	0.006	0.002	43.398	0.105	0.105	0.000	0.000	0.000	0.000
130	A	164	LYS	1	0.929	0.970	46.342	6.545	6.545	0.000	0.000	0.000	0.000
131	A	165	SER	0	-0.032	-0.006	45.209	0.121	0.121	0.000	0.000	0.000	0.000
132	A	166	ASN	0	-0.067	-0.034	43.898	-0.072	-0.072	0.000	0.000	0.000	0.000
133	A	167	SER	0	-0.083	-0.042	46.902	0.021	0.021	0.000	0.000	0.000	0.000
134	A	168	ASN	0	-0.033	-0.014	49.746	0.067	0.067	0.000	0.000	0.000	0.000
135	A	169	LEU	0	-0.031	-0.005	48.100	0.131	0.131	0.000	0.000	0.000	0.000
136	A	170	LYS	1	0.945	0.978	51.958	5.501	5.501	0.000	0.000	0.000	0.000
137	A	171	ILE	0	0.004	-0.012	48.166	-0.059	-0.059	0.000	0.000	0.000	0.000
138	A	172	VAL	0	-0.034	-0.016	52.143	0.085	0.085	0.000	0.000	0.000	0.000
139	A	173	ASP	-1	-0.897	-0.936	52.799	-6.192	-6.192	0.000	0.000	0.000	0.000
140	A	174	THR	0	-0.082	-0.064	53.741	0.136	0.136	0.000	0.000	0.000	0.000
141	A	175	ASP	-1	-0.829	-0.884	53.945	-5.733	-5.733	0.000	0.000	0.000	0.000
142	A	176	SER	0	0.027	-0.012	51.910	-0.034	-0.034	0.000	0.000	0.000	0.000
143	A	177	SER	0	-0.029	-0.040	54.021	-0.072	-0.072	0.000	0.000	0.000	0.000
144	A	178	ASP	-1	-0.823	-0.878	56.064	-5.534	-5.534	0.000	0.000	0.000	0.000
145	A	179	ALA	0	-0.042	-0.016	53.393	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	180	MET	0	-0.050	-0.045	53.651	-0.079	-0.079	0.000	0.000	0.000	0.000
147	A	181	LEU	0	-0.035	-0.032	49.767	-0.059	-0.059	0.000	0.000	0.000	0.000
148	A	182	LEU	0	-0.009	0.022	48.373	-0.053	-0.053	0.000	0.000	0.000	0.000
149	A	183	GLU	-1	-0.819	-0.920	47.961	-6.811	-6.811	0.000	0.000	0.000	0.000
150	A	184	ALA	0	-0.005	0.010	46.348	0.148	0.148	0.000	0.000	0.000	0.000
151	A	185	GLU	-1	-0.847	-0.906	48.144	-6.613	-6.613	0.000	0.000	0.000	0.000
152	A	186	ILE	0	0.003	-0.011	50.726	0.119	0.119	0.000	0.000	0.000	0.000
153	A	187	ILE	0	-0.009	-0.013	49.453	0.121	0.121	0.000	0.000	0.000	0.000
154	A	188	THR	0	0.008	-0.004	49.306	0.049	0.049	0.000	0.000	0.000	0.000
155	A	189	ARG	1	0.870	0.925	52.124	6.074	6.074	0.000	0.000	0.000	0.000
156	A	190	LYS	1	0.812	0.907	55.585	5.615	5.615	0.000	0.000	0.000	0.000
157	A	191	ILE	0	-0.020	-0.010	51.457	0.093	0.093	0.000	0.000	0.000	0.000
158	A	192	LEU	0	0.000	-0.006	52.371	0.060	0.060	0.000	0.000	0.000	0.000
159	A	193	ASN	0	0.011	0.004	56.446	0.068	0.068	0.000	0.000	0.000	0.000
160	A	194	ARG	1	0.907	0.964	59.279	5.386	5.386	0.000	0.000	0.000	0.000
161	A	195	ASN	0	-0.089	-0.049	57.179	0.127	0.127	0.000	0.000	0.000	0.000
162	A	196	ASP	-1	-0.837	-0.914	58.920	-5.206	-5.206	0.000	0.000	0.000	0.000
163	A	197	ASN	0	-0.064	-0.031	57.707	-0.093	-0.093	0.000	0.000	0.000	0.000
164	A	198	ILE	0	0.003	0.017	52.423	-0.055	-0.055	0.000	0.000	0.000	0.000
165	A	199	ASN	0	-0.013	-0.010	52.122	0.010	0.010	0.000	0.000	0.000	0.000
166	A	200	ALA	0	0.027	0.010	47.269	-0.098	-0.098	0.000	0.000	0.000	0.000
167	A	201	LEU	0	0.004	0.007	47.155	0.099	0.099	0.000	0.000	0.000	0.000
168	A	202	PHE	0	0.022	0.002	39.916	-0.173	-0.173	0.000	0.000	0.000	0.000
169	A	203	CYS	0	-0.032	-0.013	42.241	0.135	0.135	0.000	0.000	0.000	0.000
170	A	204	THR	0	0.040	-0.001	40.344	-0.158	-0.158	0.000	0.000	0.000	0.000
171	A	205	SER	0	-0.051	-0.076	37.965	-0.291	-0.291	0.000	0.000	0.000	0.000
172	A	206	ALA	0	0.077	0.048	36.116	0.152	0.152	0.000	0.000	0.000	0.000
173	A	207	LEU	0	0.037	0.011	38.236	0.135	0.135	0.000	0.000	0.000	0.000
174	A	208	ASP	-1	-0.802	-0.863	41.182	-7.272	-7.272	0.000	0.000	0.000	0.000
175	A	209	GLY	0	-0.012	-0.014	41.349	0.171	0.171	0.000	0.000	0.000	0.000
176	A	210	ILE	0	-0.008	-0.008	39.270	0.147	0.147	0.000	0.000	0.000	0.000
177	A	211	GLY	0	0.018	0.005	43.242	0.152	0.152	0.000	0.000	0.000	0.000
178	A	212	ALA	0	0.014	-0.017	45.733	0.191	0.191	0.000	0.000	0.000	0.000
179	A	213	ALA	0	0.004	-0.004	44.669	0.156	0.156	0.000	0.000	0.000	0.000
180	A	214	ARG	1	0.931	0.958	44.520	7.160	7.160	0.000	0.000	0.000	0.000
181	A	215	ALA	0	-0.005	0.017	48.999	0.154	0.154	0.000	0.000	0.000	0.000
182	A	216	VAL	0	0.005	0.000	49.585	0.142	0.142	0.000	0.000	0.000	0.000
183	A	217	LYS	1	0.918	0.969	49.981	6.254	6.254	0.000	0.000	0.000	0.000
184	A	218	ASP	-1	-0.846	-0.909	51.929	-6.014	-6.014	0.000	0.000	0.000	0.000
185	A	219	LEU	0	-0.083	-0.035	54.676	0.132	0.132	0.000	0.000	0.000	0.000
186	A	220	ASN	0	-0.071	-0.029	55.662	0.004	0.004	0.000	0.000	0.000	0.000
187	A	221	TYR	0	0.009	-0.011	54.169	0.093	0.093	0.000	0.000	0.000	0.000
188	A	222	LYS	1	0.850	0.913	47.990	6.555	6.555	0.000	0.000	0.000	0.000
189	A	223	ASP	-1	-0.893	-0.938	49.097	-6.517	-6.517	0.000	0.000	0.000	0.000
190	A	224	ARG	1	0.900	0.974	51.165	5.637	5.637	0.000	0.000	0.000	0.000
191	A	225	VAL	0	-0.040	-0.014	49.982	0.031	0.031	0.000	0.000	0.000	0.000
192	A	226	LYS	1	0.856	0.932	46.307	6.757	6.757	0.000	0.000	0.000	0.000
193	A	227	ILE	0	0.026	0.009	43.548	0.044	0.044	0.000	0.000	0.000	0.000
194	A	228	ILE	0	0.011	0.021	39.594	-0.145	-0.145	0.000	0.000	0.000	0.000
195	A	229	CYS	0	-0.036	-0.008	38.418	0.144	0.144	0.000	0.000	0.000	0.000
196	A	230	PHE	0	-0.043	-0.054	34.505	-0.125	-0.125	0.000	0.000	0.000	0.000
197	A	231	ASP	-1	-0.809	-0.957	32.502	-9.373	-9.373	0.000	0.000	0.000	0.000
198	A	232	ASP	-1	-0.847	-0.867	29.990	-10.789	-10.789	0.000	0.000	0.000	0.000
199	A	233	LEU	0	0.058	0.064	33.101	-0.069	-0.069	0.000	0.000	0.000	0.000
200	A	234	ASP	-1	-0.843	-0.920	34.387	-9.287	-9.287	0.000	0.000	0.000	0.000
201	A	235	ASP	-1	-0.895	-0.946	36.193	-7.639	-7.639	0.000	0.000	0.000	0.000
202	A	236	THR	0	-0.038	-0.037	36.737	0.240	0.240	0.000	0.000	0.000	0.000
203	A	237	LEU	0	0.037	0.023	32.458	0.153	0.153	0.000	0.000	0.000	0.000
204	A	238	SER	0	-0.013	-0.007	37.048	0.117	0.117	0.000	0.000	0.000	0.000
205	A	239	ASN	0	0.006	-0.009	40.148	0.296	0.296	0.000	0.000	0.000	0.000
206	A	240	ILE	0	-0.007	0.031	37.163	0.194	0.194	0.000	0.000	0.000	0.000
207	A	241	ARG	1	0.884	0.931	33.981	9.118	9.118	0.000	0.000	0.000	0.000
208	A	242	ASN	0	-0.050	-0.031	40.873	0.154	0.154	0.000	0.000	0.000	0.000
209	A	243	GLY	0	-0.019	-0.016	43.655	0.219	0.219	0.000	0.000	0.000	0.000
210	A	244	LEU	0	-0.079	-0.022	44.898	0.136	0.136	0.000	0.000	0.000	0.000
211	A	245	VAL	0	0.001	-0.009	40.618	0.077	0.077	0.000	0.000	0.000	0.000
212	A	246	SER	0	-0.031	-0.015	42.154	-0.028	-0.028	0.000	0.000	0.000	0.000
213	A	247	ALA	0	0.022	-0.003	37.973	-0.120	-0.120	0.000	0.000	0.000	0.000
214	A	248	THR	0	-0.017	-0.007	34.898	0.068	0.068	0.000	0.000	0.000	0.000
215	A	249	ILE	0	-0.027	0.005	32.846	-0.182	-0.182	0.000	0.000	0.000	0.000
216	A	250	VAL	0	0.034	0.017	28.659	0.042	0.042	0.000	0.000	0.000	0.000
217	A	251	GLN	0	0.045	0.028	25.286	-0.631	-0.631	0.000	0.000	0.000	0.000
218	A	252	LYS	1	0.845	0.912	23.407	11.979	11.979	0.000	0.000	0.000	0.000
219	A	253	SER	0	0.037	0.001	22.215	-0.405	-0.405	0.000	0.000	0.000	0.000
220	A	254	ASN	0	0.010	0.000	17.262	-1.455	-1.455	0.000	0.000	0.000	0.000
221	A	255	GLU	-1	-0.827	-0.944	17.546	-15.608	-15.608	0.000	0.000	0.000	0.000
222	A	256	MET	0	-0.033	0.004	18.718	-0.374	-0.374	0.000	0.000	0.000	0.000
223	A	257	GLY	0	0.052	0.025	16.456	-0.367	-0.367	0.000	0.000	0.000	0.000
224	A	258	TYR	0	-0.092	-0.053	12.560	-0.544	-0.544	0.000	0.000	0.000	0.000
225	A	259	ARG	1	0.890	0.922	14.288	13.759	13.759	0.000	0.000	0.000	0.000
226	A	260	ALA	0	0.010	0.006	15.453	-0.251	-0.251	0.000	0.000	0.000	0.000
227	A	261	VAL	0	0.027	0.015	9.158	-0.215	-0.215	0.000	0.000	0.000	0.000
228	A	262	ASN	0	-0.021	-0.005	11.273	-1.416	-1.416	0.000	0.000	0.000	0.000
229	A	263	ILE	0	0.011	0.018	12.960	0.333	0.333	0.000	0.000	0.000	0.000
230	A	264	ILE	0	-0.037	-0.017	9.857	0.396	0.396	0.000	0.000	0.000	0.000
231	A	265	MET	0	0.012	0.003	5.881	-0.181	-0.181	0.000	0.000	0.000	0.000
232	A	266	ASP	-1	-0.784	-0.866	10.249	-19.678	-19.678	0.000	0.000	0.000	0.000
233	A	267	LYS	1	0.868	0.940	13.426	17.866	17.866	0.000	0.000	0.000	0.000
234	A	268	ILE	0	-0.074	-0.046	7.376	0.697	0.697	0.000	0.000	0.000	0.000
235	A	269	GLU	-1	-0.811	-0.898	8.574	-26.354	-26.354	0.000	0.000	0.000	0.000
236	A	270	GLY	0	-0.023	-0.002	10.976	0.951	0.951	0.000	0.000	0.000	0.000
237	A	271	LYS	1	0.829	0.927	11.108	24.668	24.668	0.000	0.000	0.000	0.000
238	A	272	SER	0	-0.059	-0.026	15.767	0.449	0.449	0.000	0.000	0.000	0.000
239	A	273	ASN	0	0.037	0.014	18.098	0.831	0.831	0.000	0.000	0.000	0.000
240	A	274	LYS	1	0.954	0.979	18.601	14.037	14.037	0.000	0.000	0.000	0.000
241	A	275	PHE	0	-0.055	-0.032	21.084	0.286	0.286	0.000	0.000	0.000	0.000
242	A	276	SER	0	0.056	0.016	24.276	0.466	0.466	0.000	0.000	0.000	0.000
243	A	277	LYS	1	0.775	0.885	24.548	10.664	10.664	0.000	0.000	0.000	0.000
244	A	278	SER	0	-0.012	-0.021	21.638	-0.332	-0.332	0.000	0.000	0.000	0.000
245	A	279	LEU	0	0.007	0.024	23.533	-0.423	-0.423	0.000	0.000	0.000	0.000
246	A	280	ILE	0	-0.084	-0.045	21.573	-0.257	-0.257	0.000	0.000	0.000	0.000
247	A	281	ASP	-1	-0.766	-0.868	25.410	-10.758	-10.758	0.000	0.000	0.000	0.000
248	A	282	VAL	0	-0.047	-0.031	27.125	-0.226	-0.226	0.000	0.000	0.000	0.000
249	A	283	ASN	0	0.020	0.014	25.606	0.028	0.028	0.000	0.000	0.000	0.000
250	A	284	VAL	0	-0.018	-0.012	29.857	0.213	0.213	0.000	0.000	0.000	0.000
251	A	285	ILE	0	0.021	0.030	30.105	-0.111	-0.111	0.000	0.000	0.000	0.000
252	A	286	ASN	0	-0.007	-0.006	34.149	0.483	0.483	0.000	0.000	0.000	0.000
253	A	287	LYS	1	0.936	0.949	36.739	7.315	7.315	0.000	0.000	0.000	0.000
254	A	288	SER	0	-0.078	-0.050	37.175	-0.100	-0.100	0.000	0.000	0.000	0.000
255	A	289	ASP	-1	-0.841	-0.929	32.196	-9.506	-9.506	0.000	0.000	0.000	0.000
256	A	290	VAL	0	-0.015	0.004	32.497	-0.255	-0.255	0.000	0.000	0.000	0.000
257	A	291	ASP	-1	-0.901	-0.923	31.086	-9.228	-9.228	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:14:LYS)