FMO DATABASE

FMODB ID: QN8VY

Calculation Name: 1EDZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EDZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q02046

Base Structure: X-ray

Registration Date: 2023-09-26

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	317
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4903621.880178
FMO2-HF: Nuclear repulsion	4777382.80277
FMO2-HF: Total energy	-126239.077407
FMO2-MP2: Total energy	-126606.754468

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-57.097	-59.137	24.32	-13.081	-9.197	-0.145

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.875 / q_NPA : 0.939

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	5	GLY	0	0.062	0.059	1.719	-46.661	-47.329	13.039	-7.429	-4.941	-0.075
4	A	6	ARG	1	0.888	0.951	4.047	54.666	54.948	-0.001	-0.021	-0.260	0.000
5	A	7	THR	0	0.048	0.022	5.336	2.535	2.549	-0.001	-0.001	-0.012	0.000
6	A	8	ILE	0	-0.060	-0.023	8.523	0.324	0.324	0.000	0.000	0.000	0.000
7	A	9	LEU	0	0.046	0.017	11.538	1.022	1.022	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.069	0.023	15.121	0.229	0.229	0.000	0.000	0.000	0.000
9	A	11	SER	0	0.004	-0.005	18.053	0.328	0.328	0.000	0.000	0.000	0.000
10	A	12	LYS	1	1.004	1.017	11.049	25.298	25.298	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.018	-0.004	15.568	0.177	0.177	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.011	-0.011	17.859	0.616	0.616	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.941	-0.995	19.869	-15.104	-15.104	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.068	-0.018	18.881	0.271	0.271	0.000	0.000	0.000	0.000
15	A	17	PHE	0	-0.009	-0.017	21.239	0.438	0.438	0.000	0.000	0.000	0.000
16	A	18	ASN	0	0.038	0.039	24.166	0.705	0.705	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.043	0.015	26.134	0.416	0.416	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.849	-0.901	27.578	-10.676	-10.676	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.000	-0.013	27.659	0.450	0.450	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.045	0.027	30.261	0.358	0.358	0.000	0.000	0.000	0.000
21	A	23	ASN	0	0.004	-0.011	31.705	0.568	0.568	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.062	-0.030	32.828	0.519	0.519	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.048	0.021	34.231	0.307	0.307	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.882	-0.934	36.706	-8.106	-8.106	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.837	-0.913	38.589	-7.306	-7.306	0.000	0.000	0.000	0.000
26	A	28	TYR	0	-0.025	-0.015	39.950	0.230	0.230	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.865	0.927	37.594	8.517	8.517	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.810	0.911	41.410	7.844	7.844	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.003	0.001	44.556	0.180	0.180	0.000	0.000	0.000	0.000
30	A	32	HIS	1	0.842	0.943	45.391	7.158	7.158	0.000	0.000	0.000	0.000
31	A	33	ASN	0	0.040	0.014	47.221	0.043	0.043	0.000	0.000	0.000	0.000
32	A	34	GLY	0	-0.032	-0.014	44.484	0.041	0.041	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.004	-0.004	43.998	-0.258	-0.258	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.025	0.016	40.768	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	37	PRO	0	-0.009	-0.006	38.424	0.168	0.168	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.022	-0.008	40.115	-0.150	-0.150	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.042	-0.034	35.119	0.000	0.000	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.029	0.009	39.413	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.010	-0.016	38.278	-0.158	-0.158	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.008	-0.013	38.804	0.189	0.189	0.000	0.000	0.000	0.000
41	A	43	LEU	0	-0.035	-0.009	36.284	-0.250	-0.250	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.068	0.037	39.557	0.202	0.202	0.000	0.000	0.000	0.000
43	A	45	ASN	0	0.008	-0.005	35.898	0.009	0.009	0.000	0.000	0.000	0.000
44	A	46	ASN	0	0.001	0.000	38.899	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.778	-0.897	32.743	-10.096	-10.096	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.010	-0.002	32.868	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.007	0.002	29.023	-0.195	-0.195	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.034	0.013	30.238	-0.258	-0.258	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.989	1.011	32.426	8.774	8.774	0.000	0.000	0.000	0.000
50	A	52	MET	0	-0.004	-0.013	29.003	-0.062	-0.062	0.000	0.000	0.000	0.000
51	A	53	TYR	0	0.020	0.022	26.708	-0.340	-0.340	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.055	0.025	29.883	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.074	-0.029	31.987	0.263	0.263	0.000	0.000	0.000	0.000
54	A	56	TRP	0	-0.010	-0.020	23.450	-0.278	-0.278	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.016	-0.013	29.672	-0.112	-0.112	0.000	0.000	0.000	0.000
56	A	58	GLN	0	0.019	0.023	31.177	0.065	0.065	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.851	0.928	31.434	9.131	9.131	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.032	-0.031	27.588	-0.097	-0.097	0.000	0.000	0.000	0.000
59	A	61	SER	0	0.011	-0.011	30.378	0.109	0.109	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.815	-0.908	33.119	-8.466	-8.466	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.063	-0.022	31.108	0.080	0.080	0.000	0.000	0.000	0.000
62	A	64	MET	0	-0.082	-0.035	27.496	-0.075	-0.075	0.000	0.000	0.000	0.000
63	A	65	GLY	0	-0.030	0.000	33.010	0.125	0.125	0.000	0.000	0.000	0.000
64	A	66	PHE	0	-0.054	-0.041	33.314	0.181	0.181	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.886	0.939	37.515	7.284	7.284	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.054	0.020	35.025	0.065	0.065	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.828	-0.881	39.149	-7.171	-7.171	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.034	-0.029	37.381	-0.151	-0.151	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.880	0.937	40.718	7.163	7.163	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.035	-0.023	41.106	-0.182	-0.182	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.006	-0.004	43.369	0.151	0.151	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.953	-0.966	44.691	-6.663	-6.663	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.891	-0.953	46.058	-6.629	-6.629	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.861	0.911	41.631	7.723	7.723	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.892	-0.953	46.277	-6.635	-6.635	0.000	0.000	0.000	0.000
76	A	78	PHE	0	0.013	0.033	49.363	0.089	0.089	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.058	-0.031	42.110	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.841	-0.932	46.695	-6.623	-6.623	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.914	-0.963	48.021	-6.111	-6.111	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.016	-0.003	46.786	0.046	0.046	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.036	-0.018	43.627	-0.047	-0.047	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.004	-0.001	46.775	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.041	-0.016	49.782	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.027	0.014	45.936	0.023	0.023	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.033	-0.016	46.395	-0.189	-0.189	0.000	0.000	0.000	0.000
86	A	88	GLY	0	-0.011	0.000	48.203	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.817	-0.886	48.956	-6.468	-6.468	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.911	-0.974	48.601	-6.408	-6.408	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.092	-0.049	48.214	-0.070	-0.070	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.078	-0.023	43.614	-0.214	-0.214	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.042	-0.018	41.808	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.009	-0.012	39.462	-0.084	-0.084	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.015	0.017	40.014	0.045	0.045	0.000	0.000	0.000	0.000
94	A	96	MET	0	-0.019	-0.004	32.559	-0.221	-0.221	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.036	0.013	36.973	0.163	0.163	0.000	0.000	0.000	0.000
96	A	98	TYR	0	-0.023	-0.002	32.549	-0.268	-0.268	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.015	0.010	34.580	0.237	0.237	0.000	0.000	0.000	0.000
98	A	100	PRO	0	-0.044	-0.028	33.791	-0.286	-0.286	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.017	0.007	36.633	0.065	0.065	0.000	0.000	0.000	0.000
100	A	102	PHE	0	0.010	-0.025	40.170	0.049	0.049	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.050	-0.012	38.225	0.005	0.005	0.000	0.000	0.000	0.000
102	A	104	ASN	0	0.027	0.000	39.167	0.030	0.030	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.041	0.012	40.536	-0.120	-0.120	0.000	0.000	0.000	0.000
104	A	106	GLN	0	0.069	0.033	42.676	0.009	0.009	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.718	-0.851	38.713	-8.279	-8.279	0.000	0.000	0.000	0.000
106	A	108	GLN	0	-0.063	-0.044	37.454	-0.205	-0.205	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.062	-0.026	40.781	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.059	0.017	42.012	0.038	0.038	0.000	0.000	0.000	0.000
109	A	111	GLN	0	-0.070	-0.038	36.560	0.033	0.033	0.000	0.000	0.000	0.000
110	A	112	GLN	0	-0.029	-0.018	40.263	0.026	0.026	0.000	0.000	0.000	0.000
111	A	113	VAL	0	0.000	0.013	43.487	0.140	0.140	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.033	-0.014	40.875	0.114	0.114	0.000	0.000	0.000	0.000
113	A	115	CYS	0	0.012	0.023	43.886	0.006	0.006	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.936	0.962	42.707	7.124	7.124	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.893	-0.961	41.945	-7.268	-7.268	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.846	0.929	41.732	6.840	6.840	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.787	-0.885	37.705	-8.835	-8.835	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.007	0.006	34.979	-0.161	-0.161	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.917	-0.987	31.630	-10.392	-10.392	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.019	0.005	33.166	-0.312	-0.312	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.023	-0.029	34.921	-0.123	-0.123	0.000	0.000	0.000	0.000
122	A	124	ASN	0	0.050	0.022	36.864	0.062	0.062	0.000	0.000	0.000	0.000
123	A	125	HIS	0	0.030	0.013	38.715	-0.300	-0.300	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.016	-0.012	39.574	-0.130	-0.130	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.018	-0.011	35.767	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	128	TYR	0	-0.037	-0.015	32.909	-0.279	-0.279	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.024	-0.018	36.311	-0.071	-0.071	0.000	0.000	0.000	0.000
128	A	130	ASN	0	-0.003	-0.016	37.644	0.007	0.007	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.001	0.032	30.346	-0.072	-0.072	0.000	0.000	0.000	0.000
130	A	132	TYR	0	0.022	-0.012	32.853	-0.197	-0.197	0.000	0.000	0.000	0.000
131	A	133	HIS	0	-0.078	-0.029	35.683	0.082	0.082	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.092	-0.057	33.127	-0.124	-0.124	0.000	0.000	0.000	0.000
133	A	135	VAL	0	0.003	0.016	35.852	0.095	0.095	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.936	0.962	32.664	9.457	9.457	0.000	0.000	0.000	0.000
135	A	137	TYR	0	0.010	-0.012	37.256	-0.228	-0.228	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.027	0.013	40.204	0.048	0.048	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.775	-0.871	42.739	-7.138	-7.138	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.971	0.981	45.076	6.307	6.307	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.933	-0.972	46.979	-6.487	-6.487	0.000	0.000	0.000	0.000
140	A	142	ASN	0	-0.102	-0.039	41.911	-0.265	-0.265	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.953	0.955	42.252	6.735	6.735	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.025	-0.004	41.499	-0.147	-0.147	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.862	0.938	34.751	8.734	8.734	0.000	0.000	0.000	0.000
144	A	146	SER	0	0.004	-0.003	37.158	0.015	0.015	0.000	0.000	0.000	0.000
145	A	147	ILE	0	-0.042	-0.013	34.010	-0.281	-0.281	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.012	-0.003	29.356	0.086	0.086	0.000	0.000	0.000	0.000
147	A	149	PRO	0	0.046	0.027	31.042	-0.203	-0.203	0.000	0.000	0.000	0.000
148	A	150	CYS	0	-0.037	-0.019	28.683	-0.511	-0.511	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.027	0.019	25.645	-0.392	-0.392	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.023	0.016	24.927	-0.675	-0.675	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.004	0.010	24.640	-0.568	-0.568	0.000	0.000	0.000	0.000
152	A	154	ALA	0	0.005	-0.016	22.939	-0.501	-0.501	0.000	0.000	0.000	0.000
153	A	155	ILE	0	0.005	-0.001	19.765	-0.821	-0.821	0.000	0.000	0.000	0.000
154	A	156	VAL	0	0.049	0.026	19.573	-0.938	-0.938	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.836	0.900	20.215	12.551	12.551	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.036	-0.007	15.589	-0.670	-0.670	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.009	0.001	15.827	-1.519	-1.519	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.817	-0.903	16.267	-14.466	-14.466	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.030	-0.012	12.640	-0.912	-0.912	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.074	-0.053	10.613	-1.062	-1.062	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.827	0.918	12.117	18.195	18.195	0.000	0.000	0.000	0.000
162	A	164	ILE	0	0.029	0.040	12.791	-0.149	-0.149	0.000	0.000	0.000	0.000
163	A	165	TYR	0	0.020	0.002	14.941	0.752	0.752	0.000	0.000	0.000	0.000
164	A	166	ASN	0	0.032	0.019	17.420	-0.504	-0.504	0.000	0.000	0.000	0.000
165	A	167	ASN	0	-0.004	-0.017	19.543	0.589	0.589	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.033	-0.001	20.343	0.355	0.355	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.031	-0.014	22.635	0.495	0.495	0.000	0.000	0.000	0.000
168	A	170	PRO	0	0.010	-0.002	25.573	-0.110	-0.110	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.906	-0.964	27.547	-11.003	-11.003	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.015	0.016	27.925	0.304	0.304	0.000	0.000	0.000	0.000
171	A	173	ASN	0	-0.014	-0.004	27.240	0.052	0.052	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.875	0.958	22.622	12.306	12.306	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.016	-0.014	19.392	-0.775	-0.775	0.000	0.000	0.000	0.000
174	A	176	TYR	0	-0.014	-0.005	22.248	-0.137	-0.137	0.000	0.000	0.000	0.000
175	A	177	GLY	0	-0.003	0.010	21.769	0.130	0.130	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.772	0.890	15.390	18.657	18.657	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.863	0.919	18.596	15.208	15.208	0.000	0.000	0.000	0.000
178	A	180	CYS	0	-0.036	-0.016	18.456	-1.157	-1.157	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.020	0.031	19.102	0.850	0.850	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.013	-0.003	20.675	-0.734	-0.734	0.000	0.000	0.000	0.000
181	A	183	ILE	0	0.005	-0.004	21.360	0.675	0.675	0.000	0.000	0.000	0.000
182	A	184	ASN	0	0.004	-0.024	24.309	0.392	0.392	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.886	0.945	27.458	10.055	10.055	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.057	0.041	30.255	0.314	0.314	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.759	-0.873	32.087	-9.246	-9.246	0.000	0.000	0.000	0.000
186	A	188	ILE	0	0.030	0.025	31.868	-0.048	-0.048	0.000	0.000	0.000	0.000
187	A	189	VAL	0	-0.011	-0.022	26.725	-0.095	-0.095	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.004	0.001	27.694	-0.387	-0.387	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.824	0.893	28.209	8.873	8.873	0.000	0.000	0.000	0.000
190	A	192	PRO	0	0.003	0.001	30.144	-0.176	-0.176	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.051	0.027	22.750	-0.098	-0.098	0.000	0.000	0.000	0.000
192	A	194	ALA	0	0.005	0.004	25.798	-0.261	-0.261	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.004	-0.001	26.848	-0.112	-0.112	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.022	-0.009	26.524	0.061	0.061	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.001	-0.016	21.107	-0.191	-0.191	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.033	0.031	25.134	-0.063	-0.063	0.000	0.000	0.000	0.000
197	A	199	ASN	0	-0.052	-0.017	27.323	0.211	0.211	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.814	-0.920	24.656	-12.455	-12.455	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.055	-0.043	25.508	-0.224	-0.224	0.000	0.000	0.000	0.000
200	A	202	ALA	0	0.008	0.023	21.665	0.212	0.212	0.000	0.000	0.000	0.000
201	A	203	THR	0	-0.030	-0.003	23.534	0.645	0.645	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.030	-0.021	23.322	-0.683	-0.683	0.000	0.000	0.000	0.000
203	A	205	TYR	0	-0.019	-0.023	21.780	0.924	0.924	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.038	-0.007	24.747	-0.289	-0.289	0.000	0.000	0.000	0.000
205	A	207	VAL	0	0.029	-0.003	24.127	0.272	0.272	0.000	0.000	0.000	0.000
206	A	208	ASP	-1	-0.879	-0.946	27.340	-9.846	-9.846	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.036	-0.022	30.182	-0.107	-0.107	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.041	-0.015	31.583	0.084	0.084	0.000	0.000	0.000	0.000
209	A	211	ASN	0	0.073	0.043	32.279	-0.238	-0.238	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.007	-0.004	26.431	-0.384	-0.384	0.000	0.000	0.000	0.000
211	A	213	GLN	0	0.001	-0.005	29.168	0.272	0.272	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.849	0.905	27.563	10.275	10.275	0.000	0.000	0.000	0.000
213	A	215	PHE	0	-0.043	-0.010	28.436	0.401	0.401	0.000	0.000	0.000	0.000
214	A	216	THR	0	0.009	-0.003	28.140	-0.398	-0.398	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.950	0.940	28.615	11.023	11.023	0.000	0.000	0.000	0.000
216	A	218	GLY	0	0.011	0.005	31.715	0.126	0.126	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.920	-0.945	35.377	-8.880	-8.880	0.000	0.000	0.000	0.000
218	A	220	SER	0	-0.013	-0.023	37.907	0.338	0.338	0.000	0.000	0.000	0.000
219	A	221	LEU	0	0.029	0.015	40.563	-0.080	-0.080	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.902	0.948	43.282	6.695	6.695	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.000	-0.013	40.413	0.074	0.074	0.000	0.000	0.000	0.000
222	A	224	ASN	0	-0.004	0.028	36.210	-0.227	-0.227	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.971	0.977	36.081	8.421	8.421	0.000	0.000	0.000	0.000
224	A	226	HIS	0	-0.033	0.003	31.744	0.129	0.129	0.000	0.000	0.000	0.000
225	A	227	HIS	0	0.031	0.017	33.474	0.349	0.349	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.061	-0.039	32.996	-0.380	-0.380	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.861	-0.902	32.106	-9.804	-9.804	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.925	-0.972	33.033	-9.283	-9.283	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.043	-0.037	28.522	-0.189	-0.189	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.010	0.012	32.328	0.133	0.133	0.000	0.000	0.000	0.000
231	A	233	GLU	-1	-0.813	-0.915	31.988	-9.011	-9.011	0.000	0.000	0.000	0.000
232	A	234	TYR	0	-0.097	-0.042	25.760	-0.340	-0.340	0.000	0.000	0.000	0.000
233	A	235	SER	0	0.017	0.029	29.175	0.235	0.235	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.871	-0.946	24.160	-12.641	-12.641	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.855	-0.953	23.934	-11.376	-11.376	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.025	-0.024	23.935	-0.509	-0.509	0.000	0.000	0.000	0.000
237	A	239	LEU	0	0.061	0.044	21.318	-0.450	-0.450	0.000	0.000	0.000	0.000
238	A	240	LYS	1	0.927	0.975	17.503	14.414	14.414	0.000	0.000	0.000	0.000
239	A	241	LYS	1	0.877	0.945	19.703	10.978	10.978	0.000	0.000	0.000	0.000
240	A	242	CYS	0	-0.050	-0.019	20.637	-0.240	-0.240	0.000	0.000	0.000	0.000
241	A	243	SER	0	0.045	0.014	16.977	-0.568	-0.568	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.106	-0.043	15.453	-0.811	-0.811	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.786	-0.865	15.851	-15.763	-15.763	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.036	-0.008	17.576	-0.150	-0.150	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.807	-0.879	13.216	-20.806	-20.806	0.000	0.000	0.000	0.000
246	A	248	VAL	0	0.005	-0.005	13.566	-1.873	-1.873	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.040	0.021	14.949	1.393	1.393	0.000	0.000	0.000	0.000
248	A	250	ILE	0	-0.022	-0.016	16.815	-0.786	-0.786	0.000	0.000	0.000	0.000
249	A	251	THR	0	-0.008	-0.007	18.570	1.047	1.047	0.000	0.000	0.000	0.000
250	A	252	GLY	0	0.067	0.007	21.252	-0.303	-0.303	0.000	0.000	0.000	0.000
251	A	253	VAL	0	-0.021	0.005	24.201	0.639	0.639	0.000	0.000	0.000	0.000
252	A	254	PRO	0	0.020	-0.014	26.068	-0.315	-0.315	0.000	0.000	0.000	0.000
253	A	255	SER	0	-0.044	0.003	27.619	0.166	0.166	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.813	-0.917	26.528	-12.502	-12.502	0.000	0.000	0.000	0.000
255	A	257	ASN	0	-0.026	-0.004	25.751	-0.209	-0.209	0.000	0.000	0.000	0.000
256	A	258	TYR	0	-0.021	-0.006	21.972	-0.122	-0.122	0.000	0.000	0.000	0.000
257	A	259	LYS	1	0.964	0.978	20.290	12.071	12.071	0.000	0.000	0.000	0.000
258	A	260	PHE	0	0.002	-0.011	15.844	0.487	0.487	0.000	0.000	0.000	0.000
259	A	261	PRO	0	0.025	0.010	17.020	-0.922	-0.922	0.000	0.000	0.000	0.000
260	A	262	THR	0	0.085	0.035	10.956	0.105	0.105	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.948	-0.994	12.678	-19.562	-19.562	0.000	0.000	0.000	0.000
262	A	264	TYR	0	-0.100	-0.048	14.460	0.114	0.114	0.000	0.000	0.000	0.000
263	A	265	ILE	0	0.042	0.040	11.188	0.057	0.057	0.000	0.000	0.000	0.000
264	A	266	LYS	1	0.903	0.945	10.366	23.059	23.059	0.000	0.000	0.000	0.000
265	A	267	GLU	-1	-0.822	-0.929	5.687	-30.768	-30.768	0.000	0.000	0.000	0.000
266	A	268	GLY	0	-0.053	-0.021	7.262	1.394	1.394	0.000	0.000	0.000	0.000
267	A	269	ALA	0	0.006	0.026	8.185	1.133	1.133	0.000	0.000	0.000	0.000
268	A	270	VAL	0	-0.026	0.002	10.054	-2.663	-2.663	0.000	0.000	0.000	0.000
269	A	271	CYS	0	-0.019	0.010	11.592	2.386	2.386	0.000	0.000	0.000	0.000
270	A	272	ILE	0	-0.005	-0.022	13.485	-0.909	-0.909	0.000	0.000	0.000	0.000
271	A	273	ASN	0	0.074	0.031	16.268	1.225	1.225	0.000	0.000	0.000	0.000
272	A	274	PHE	0	-0.066	-0.032	19.149	-0.092	-0.092	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.004	0.030	22.381	0.645	0.645	0.000	0.000	0.000	0.000
274	A	276	CYS	0	-0.051	-0.024	23.422	-0.436	-0.436	0.000	0.000	0.000	0.000
275	A	277	THR	0	0.015	-0.017	23.936	0.094	0.094	0.000	0.000	0.000	0.000
276	A	278	LYS	1	0.838	0.922	17.461	16.535	16.535	0.000	0.000	0.000	0.000
277	A	279	ASN	0	0.039	0.016	20.263	-0.488	-0.488	0.000	0.000	0.000	0.000
278	A	280	PHE	0	-0.003	0.001	15.405	-0.214	-0.214	0.000	0.000	0.000	0.000
279	A	281	SER	0	0.028	-0.005	14.904	0.502	0.502	0.000	0.000	0.000	0.000
280	A	282	ASP	-1	-0.831	-0.922	13.894	-19.479	-19.479	0.000	0.000	0.000	0.000
281	A	283	ASP	-1	-0.828	-0.895	10.560	-23.941	-23.941	0.000	0.000	0.000	0.000
282	A	284	VAL	0	-0.049	-0.038	9.252	-2.975	-2.975	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.826	0.884	6.738	38.262	38.262	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.882	-0.920	1.864	-77.615	-79.283	11.283	-5.630	-3.984	-0.070
285	A	287	LYS	1	0.952	0.973	5.476	28.404	28.404	0.000	0.000	0.000	0.000
286	A	288	ALA	0	0.007	0.026	6.579	-0.407	-0.407	0.000	0.000	0.000	0.000
287	A	289	SER	0	-0.074	-0.043	5.072	-7.325	-7.325	0.000	0.000	0.000	0.000
288	A	290	LEU	0	-0.075	-0.051	5.268	-7.943	-7.943	0.000	0.000	0.000	0.000
289	A	291	TYR	0	0.047	0.023	7.878	2.811	2.811	0.000	0.000	0.000	0.000
290	A	292	VAL	0	-0.018	-0.003	10.612	-0.333	-0.333	0.000	0.000	0.000	0.000
291	A	293	PRO	0	-0.017	-0.025	13.116	1.118	1.118	0.000	0.000	0.000	0.000
292	A	294	MET	0	0.023	0.011	15.957	1.210	1.210	0.000	0.000	0.000	0.000
293	A	295	THR	0	0.027	0.010	18.611	-0.452	-0.452	0.000	0.000	0.000	0.000
294	A	296	GLY	0	0.049	0.033	20.780	0.232	0.232	0.000	0.000	0.000	0.000
295	A	297	LYS	1	0.953	0.976	21.279	14.478	14.478	0.000	0.000	0.000	0.000
296	A	298	VAL	0	0.008	0.013	19.332	0.344	0.344	0.000	0.000	0.000	0.000
297	A	299	THR	0	0.034	0.001	22.576	0.195	0.195	0.000	0.000	0.000	0.000
298	A	300	ILE	0	0.024	-0.001	25.565	0.401	0.401	0.000	0.000	0.000	0.000
299	A	301	ALA	0	0.027	0.004	24.803	0.392	0.392	0.000	0.000	0.000	0.000
300	A	302	MET	0	-0.072	-0.014	25.149	0.268	0.268	0.000	0.000	0.000	0.000
301	A	303	LEU	0	0.057	0.036	27.842	0.288	0.288	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.017	0.019	29.924	0.375	0.375	0.000	0.000	0.000	0.000
303	A	305	ARG	1	0.837	0.898	27.472	11.525	11.525	0.000	0.000	0.000	0.000
304	A	306	ASN	0	-0.027	0.001	31.431	0.252	0.252	0.000	0.000	0.000	0.000
305	A	307	MET	0	0.006	0.029	33.189	0.227	0.227	0.000	0.000	0.000	0.000
306	A	308	LEU	0	-0.023	-0.003	32.728	0.260	0.260	0.000	0.000	0.000	0.000
307	A	309	ARG	1	0.852	0.924	34.322	9.072	9.072	0.000	0.000	0.000	0.000
308	A	310	LEU	0	0.030	0.020	36.580	0.187	0.187	0.000	0.000	0.000	0.000
309	A	311	VAL	0	0.042	0.037	39.259	0.228	0.228	0.000	0.000	0.000	0.000
310	A	312	ARG	1	0.892	0.954	35.807	8.780	8.780	0.000	0.000	0.000	0.000
311	A	313	ASN	0	-0.027	-0.025	39.639	0.118	0.118	0.000	0.000	0.000	0.000
312	A	314	VAL	0	0.057	0.043	42.552	0.175	0.175	0.000	0.000	0.000	0.000
313	A	315	GLU	-1	-0.866	-0.949	44.674	-6.800	-6.800	0.000	0.000	0.000	0.000
314	A	316	LEU	0	-0.127	-0.046	42.641	0.130	0.130	0.000	0.000	0.000	0.000
315	A	317	SER	0	-0.119	-0.085	46.070	0.113	0.113	0.000	0.000	0.000	0.000
316	A	318	LYS	1	0.869	0.939	48.324	6.292	6.292	0.000	0.000	0.000	0.000
317	A	319	GLU	-1	-0.887	-0.917	50.469	-6.039	-6.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)