FMO DATABASE

FMODB ID: YV1N2

Calculation Name: 1B8P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B8P

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZF99

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	OptAll
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	327
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4769753.530473
FMO2-HF: Nuclear repulsion	4645725.534702
FMO2-HF: Total energy	-124027.99577
FMO2-MP2: Total energy	-124386.381635

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.
-233.972	-237.757	39.976	-16.088	-20.102	-0.202

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 : 0.834 / q_NPA : 0.916

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	PRO	0	0.003	0.008	3.324	-9.047	-6.497	0.030	-1.373	-1.207	0.002
4	A	6	MET	0	-0.008	0.014	5.279	0.692	0.692	0.000	0.000	0.000	0.000
5	A	7	ARG	1	0.880	0.931	7.344	21.351	21.351	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.007	-0.012	10.053	0.226	0.226	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.032	0.030	12.796	1.026	1.026	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.020	-0.016	16.116	-0.368	-0.368	0.000	0.000	0.000	0.000
9	A	11	THR	0	0.002	0.000	18.656	0.590	0.590	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.022	0.004	22.486	0.007	0.007	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.006	-0.005	21.638	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	14	ALA	0	0.024	0.008	22.924	-0.243	-0.243	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.010	0.002	25.688	0.452	0.452	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.007	-0.022	25.206	-0.644	-0.644	0.000	0.000	0.000	0.000
15	A	17	ILE	0	-0.033	-0.014	21.987	-0.157	-0.157	0.000	0.000	0.000	0.000
16	A	18	CYS	0	-0.005	-0.002	20.851	-0.777	-0.777	0.000	0.000	0.000	0.000
17	A	19	TYR	0	-0.032	-0.025	20.703	-0.812	-0.812	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.055	-0.028	22.055	-0.090	-0.090	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.064	-0.030	16.200	-0.414	-0.414	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.010	0.000	16.320	-1.337	-1.337	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.065	0.039	15.406	-1.501	-1.501	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.823	0.886	14.847	18.153	18.153	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.025	-0.021	10.974	-1.893	-1.893	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.029	0.026	10.567	-2.795	-2.795	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.031	-0.019	11.525	-1.074	-1.074	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.077	0.042	8.283	-1.202	-1.202	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.872	-0.919	7.883	-26.193	-26.193	0.000	0.000	0.000	0.000
28	A	30	MET	0	-0.055	-0.018	9.765	0.374	0.374	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.002	-0.008	5.492	1.475	1.475	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.058	0.043	3.497	-11.340	-11.125	0.000	-0.060	-0.155	0.000
31	A	33	LYS	1	0.790	0.869	4.556	29.378	29.458	-0.001	0.000	-0.078	0.000
32	A	34	ASP	-1	-0.787	-0.881	1.812	-136.592	-141.356	23.538	-10.469	-8.305	-0.129
33	A	35	GLN	0	-0.065	-0.054	2.090	-33.070	-33.895	16.082	-5.798	-9.460	-0.074
34	A	36	PRO	0	0.007	0.015	2.951	11.612	10.571	0.327	1.612	-0.897	-0.001
35	A	37	VAL	0	-0.013	-0.001	5.619	-2.585	-2.585	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.004	0.003	8.424	2.028	2.028	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.007	0.006	11.462	0.252	0.252	0.000	0.000	0.000	0.000
38	A	40	GLN	0	-0.026	-0.013	14.574	0.195	0.195	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.010	0.005	17.400	0.208	0.208	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.020	-0.016	20.223	0.627	0.627	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.821	-0.918	23.428	-11.663	-11.663	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.011	-0.004	26.763	0.162	0.162	0.000	0.000	0.000	0.000
43	A	45	PRO	0	0.041	0.014	30.349	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.033	-0.013	32.165	0.074	0.074	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.758	-0.879	33.225	-8.833	-8.833	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.977	0.979	33.426	8.664	8.664	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.008	0.005	30.168	-0.107	-0.107	0.000	0.000	0.000	0.000
48	A	50	GLN	0	0.005	-0.012	27.496	-0.523	-0.523	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.829	0.907	28.748	8.487	8.487	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.027	-0.008	29.618	-0.145	-0.145	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.016	0.005	22.403	-0.246	-0.246	0.000	0.000	0.000	0.000
52	A	54	GLN	0	0.020	0.005	24.804	-0.772	-0.772	0.000	0.000	0.000	0.000
53	A	55	GLY	0	-0.008	0.000	26.035	-0.170	-0.170	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.006	-0.006	21.828	-0.208	-0.208	0.000	0.000	0.000	0.000
55	A	57	MET	0	-0.022	-0.023	20.533	-0.481	-0.481	0.000	0.000	0.000	0.000
56	A	58	MET	0	0.009	0.011	21.747	-0.254	-0.254	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.805	-0.876	23.608	-12.394	-12.394	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.042	-0.025	17.189	-0.549	-0.549	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.905	-0.961	18.842	-16.639	-16.639	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.939	-0.964	20.041	-12.754	-12.754	0.000	0.000	0.000	0.000
61	A	63	CYS	0	-0.154	-0.075	18.823	0.234	0.234	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.033	-0.012	17.696	-0.699	-0.699	0.000	0.000	0.000	0.000
63	A	65	PHE	0	0.008	-0.001	13.317	-0.721	-0.721	0.000	0.000	0.000	0.000
64	A	66	PRO	0	0.007	0.002	10.695	-0.545	-0.545	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.042	-0.008	6.094	-1.637	-1.637	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.001	-0.001	9.009	-2.171	-2.171	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.010	0.001	8.560	1.444	1.444	0.000	0.000	0.000	0.000
68	A	70	GLY	0	-0.005	-0.006	10.684	1.444	1.444	0.000	0.000	0.000	0.000
69	A	71	MET	0	-0.026	0.006	13.812	-1.112	-1.112	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.014	-0.010	16.601	0.582	0.582	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.059	0.030	19.635	-0.275	-0.275	0.000	0.000	0.000	0.000
72	A	74	HIS	0	-0.018	-0.002	20.306	-0.386	-0.386	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.032	0.013	24.492	0.108	0.108	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.771	-0.880	26.398	-11.180	-11.180	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.002	-0.002	24.439	-0.497	-0.497	0.000	0.000	0.000	0.000
76	A	78	MET	0	-0.013	0.003	23.451	-0.691	-0.691	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.038	-0.040	22.637	-0.440	-0.440	0.000	0.000	0.000	0.000
78	A	80	ALA	0	-0.027	0.005	20.608	-0.643	-0.643	0.000	0.000	0.000	0.000
79	A	81	PHE	0	0.023	-0.011	18.881	-0.957	-0.957	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.832	0.907	18.525	14.612	14.612	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.832	-0.897	14.793	-17.087	-17.087	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.015	-0.002	13.910	-1.437	-1.437	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.766	-0.897	10.092	-25.562	-25.562	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.040	-0.021	10.259	-0.204	-0.204	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.020	0.014	13.204	0.666	0.666	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.015	-0.002	14.021	0.299	0.299	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.022	0.010	18.139	0.491	0.491	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.023	-0.009	20.745	0.445	0.445	0.000	0.000	0.000	0.000
89	A	91	GLY	0	-0.017	0.006	23.456	0.603	0.603	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.009	0.014	26.201	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.882	0.944	29.292	8.742	8.742	0.000	0.000	0.000	0.000
92	A	94	PRO	0	0.030	0.020	32.284	0.073	0.073	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.887	0.927	34.329	7.974	7.974	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.024	-0.005	37.928	-0.087	-0.087	0.000	0.000	0.000	0.000
95	A	97	PRO	0	0.025	-0.008	40.744	0.070	0.070	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.003	0.015	44.582	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	99	MET	0	-0.039	0.019	38.266	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.799	-0.887	43.569	-6.871	-6.871	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.777	0.851	37.802	8.142	8.142	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.905	0.952	39.972	6.662	6.662	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.759	-0.889	40.674	-7.472	-7.472	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.071	-0.036	35.272	-0.142	-0.142	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.016	0.015	36.120	-0.296	-0.296	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.777	-0.882	36.222	-8.156	-8.156	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.040	-0.017	36.601	-0.185	-0.185	0.000	0.000	0.000	0.000
106	A	108	ASN	0	-0.013	-0.021	31.750	-0.514	-0.514	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.061	0.041	32.082	-0.358	-0.358	0.000	0.000	0.000	0.000
108	A	110	GLN	0	-0.020	-0.011	33.298	-0.286	-0.286	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.039	-0.018	29.123	-0.213	-0.213	0.000	0.000	0.000	0.000
110	A	112	PHE	0	0.009	-0.019	25.158	-0.362	-0.362	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.014	0.007	28.374	-0.296	-0.296	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.035	-0.002	29.394	-0.178	-0.178	0.000	0.000	0.000	0.000
113	A	115	GLN	0	0.016	-0.005	24.567	-0.782	-0.782	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.025	0.018	24.945	-0.485	-0.485	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.981	0.985	25.688	9.410	9.410	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.025	-0.009	25.037	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.006	-0.009	20.425	-0.393	-0.393	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.801	-0.882	22.157	-12.363	-12.363	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.004	0.014	24.198	-0.169	-0.169	0.000	0.000	0.000	0.000
120	A	122	VAL	0	-0.042	-0.017	21.498	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.001	0.025	18.145	-0.618	-0.618	0.000	0.000	0.000	0.000
122	A	124	SER	0	-0.012	0.004	13.021	1.035	1.035	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.806	0.876	16.144	14.568	14.568	0.000	0.000	0.000	0.000
124	A	126	ASN	0	-0.020	-0.018	14.576	1.058	1.058	0.000	0.000	0.000	0.000
125	A	127	ILE	0	-0.015	0.011	14.573	-1.129	-1.129	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.859	0.947	11.433	24.961	24.961	0.000	0.000	0.000	0.000
127	A	129	VAL	0	0.023	0.009	15.300	-0.392	-0.392	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.024	0.009	17.185	0.353	0.353	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.030	0.001	19.215	0.082	0.082	0.000	0.000	0.000	0.000
130	A	132	VAL	0	0.000	-0.026	20.443	0.019	0.019	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.000	0.006	23.494	0.465	0.465	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.058	-0.039	26.644	-0.144	-0.144	0.000	0.000	0.000	0.000
133	A	135	PRO	0	0.039	0.029	29.766	0.085	0.085	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.044	0.004	25.633	0.005	0.005	0.000	0.000	0.000	0.000
135	A	137	ASN	0	-0.004	-0.010	26.983	-0.452	-0.452	0.000	0.000	0.000	0.000
136	A	138	THR	0	0.040	-0.006	28.492	-0.168	-0.168	0.000	0.000	0.000	0.000
137	A	139	ASN	0	-0.020	-0.016	27.880	0.344	0.344	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.025	0.007	24.840	-0.131	-0.131	0.000	0.000	0.000	0.000
139	A	141	TYR	0	-0.004	-0.019	26.283	-0.122	-0.122	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.006	-0.005	29.158	0.083	0.083	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.012	-0.001	25.058	0.090	0.090	0.000	0.000	0.000	0.000
142	A	144	MET	0	-0.028	-0.002	25.407	-0.090	-0.090	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.893	0.947	26.671	9.987	9.987	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.045	-0.023	28.761	0.459	0.459	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.050	-0.019	24.732	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	148	PRO	0	0.008	0.008	26.049	-0.301	-0.301	0.000	0.000	0.000	0.000
147	A	149	SER	0	-0.080	-0.064	25.057	-0.079	-0.079	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.021	-0.004	19.813	-0.539	-0.539	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.005	-0.004	19.208	0.568	0.568	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.061	0.030	21.652	-0.464	-0.464	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.833	0.905	17.487	17.114	17.114	0.000	0.000	0.000	0.000
152	A	154	ASN	0	-0.010	-0.008	16.578	-0.183	-0.183	0.000	0.000	0.000	0.000
153	A	155	PHE	0	0.030	0.020	19.055	-0.618	-0.618	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.018	-0.013	18.889	0.262	0.262	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.013	0.000	21.478	0.082	0.082	0.000	0.000	0.000	0.000
156	A	158	MET	0	-0.018	0.010	20.566	-0.218	-0.218	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.018	-0.010	22.549	0.342	0.342	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.788	0.902	15.952	18.721	18.721	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.006	-0.013	21.943	0.095	0.095	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.813	-0.893	23.965	-11.205	-11.205	0.000	0.000	0.000	0.000
161	A	163	HIS	0	0.073	0.071	22.622	0.505	0.505	0.000	0.000	0.000	0.000
162	A	164	ASN	0	-0.015	-0.025	19.590	0.418	0.418	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.841	0.921	24.065	11.516	11.516	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.055	0.034	27.673	0.362	0.362	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.019	0.003	22.871	0.357	0.357	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.031	-0.028	27.018	0.364	0.364	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.026	-0.026	28.491	0.639	0.639	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.039	0.028	29.993	0.366	0.366	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.000	0.026	28.508	0.228	0.228	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.033	-0.019	30.647	0.235	0.235	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.801	0.911	33.674	8.238	8.238	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.022	-0.040	32.789	0.162	0.162	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.004	0.026	34.650	0.122	0.122	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.847	0.923	30.370	9.789	9.789	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.024	0.018	26.221	-0.124	-0.124	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.055	0.013	23.513	-0.151	-0.151	0.000	0.000	0.000	0.000
177	A	179	SER	0	-0.032	-0.017	21.662	0.040	0.040	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.036	-0.024	22.833	-0.209	-0.209	0.000	0.000	0.000	0.000
179	A	181	ILE	0	-0.039	-0.018	25.294	0.359	0.359	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.810	-0.899	24.355	-12.908	-12.908	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.793	0.878	24.811	12.152	12.152	0.000	0.000	0.000	0.000
182	A	184	LEU	0	0.002	0.021	26.399	0.369	0.369	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.020	-0.018	25.309	-0.653	-0.653	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.041	-0.025	26.557	0.493	0.493	0.000	0.000	0.000	0.000
185	A	187	TRP	0	-0.024	-0.009	27.612	-0.437	-0.437	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.018	-0.001	29.983	0.182	0.182	0.000	0.000	0.000	0.000
187	A	189	ASN	0	0.022	-0.018	29.477	-0.814	-0.814	0.000	0.000	0.000	0.000
188	A	190	HIS	1	0.825	0.913	27.078	11.758	11.758	0.000	0.000	0.000	0.000
189	A	191	SER	0	-0.073	-0.067	29.553	0.107	0.107	0.000	0.000	0.000	0.000
190	A	192	PRO	0	0.004	-0.010	33.074	-0.104	-0.104	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.032	-0.019	35.655	0.088	0.088	0.000	0.000	0.000	0.000
192	A	194	MET	0	-0.049	0.018	31.056	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	195	TYR	0	0.030	-0.025	32.221	0.347	0.347	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.042	0.016	30.510	-0.272	-0.272	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.784	-0.866	30.594	-9.258	-9.258	0.000	0.000	0.000	0.000
196	A	198	TYR	0	-0.014	-0.026	31.124	-0.193	-0.193	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.725	0.828	32.929	9.027	9.027	0.000	0.000	0.000	0.000
198	A	200	TYR	0	0.045	0.027	30.533	0.192	0.192	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.021	0.012	29.329	-0.261	-0.261	0.000	0.000	0.000	0.000
200	A	202	GLN	0	0.001	-0.018	29.045	0.121	0.121	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.005	-0.007	28.758	-0.369	-0.369	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.847	-0.916	28.905	-10.237	-10.237	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.019	0.022	30.024	0.226	0.226	0.000	0.000	0.000	0.000
204	A	206	ALA	0	-0.012	0.004	31.496	0.250	0.250	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.013	-0.042	33.083	-0.389	-0.389	0.000	0.000	0.000	0.000
206	A	208	VAL	0	0.026	0.001	31.014	0.199	0.199	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.870	0.930	34.312	8.369	8.369	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.858	-0.910	37.251	-8.000	-8.000	0.000	0.000	0.000	0.000
209	A	211	MET	0	-0.066	-0.018	33.904	0.131	0.131	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.077	-0.032	35.447	0.111	0.111	0.000	0.000	0.000	0.000
211	A	213	ASN	0	-0.042	-0.018	39.523	0.178	0.178	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.752	-0.871	41.685	-7.310	-7.310	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.783	-0.881	41.258	-7.960	-7.960	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.017	0.023	42.907	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	217	TRP	0	0.117	0.052	35.049	-0.146	-0.146	0.000	0.000	0.000	0.000
216	A	218	ASN	0	-0.063	-0.042	38.021	-0.371	-0.371	0.000	0.000	0.000	0.000
217	A	219	ARG	1	0.851	0.911	39.018	7.236	7.236	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.848	-0.918	41.719	-7.399	-7.399	0.000	0.000	0.000	0.000
219	A	221	THR	0	-0.019	-0.023	39.128	0.010	0.010	0.000	0.000	0.000	0.000
220	A	222	PHE	0	-0.060	-0.016	31.710	-0.230	-0.230	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.042	0.022	35.321	-0.222	-0.222	0.000	0.000	0.000	0.000
222	A	224	PRO	0	-0.003	0.001	36.169	-0.198	-0.198	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.051	-0.037	34.876	-0.067	-0.067	0.000	0.000	0.000	0.000
224	A	226	VAL	0	-0.023	-0.017	30.500	-0.214	-0.214	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.004	0.013	32.633	-0.222	-0.222	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.947	0.960	34.614	7.948	7.948	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.914	0.973	31.039	9.909	9.909	0.000	0.000	0.000	0.000
228	A	230	GLY	0	-0.008	-0.019	31.932	-0.077	-0.077	0.000	0.000	0.000	0.000
229	A	231	ALA	0	0.018	0.008	32.744	0.019	0.019	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.036	0.026	35.651	0.138	0.138	0.000	0.000	0.000	0.000
231	A	233	ILE	0	-0.040	-0.022	29.848	-0.033	-0.033	0.000	0.000	0.000	0.000
232	A	234	ILE	0	-0.043	-0.014	33.863	-0.057	-0.057	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.943	-0.971	35.790	-7.752	-7.752	0.000	0.000	0.000	0.000
234	A	236	ALA	0	0.014	0.006	36.067	0.093	0.093	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.833	0.907	30.543	10.137	10.137	0.000	0.000	0.000	0.000
236	A	238	GLY	0	0.039	0.040	36.443	-0.029	-0.029	0.000	0.000	0.000	0.000
237	A	239	VAL	0	-0.020	-0.014	32.774	-0.045	-0.045	0.000	0.000	0.000	0.000
238	A	240	SER	0	0.050	0.008	30.419	0.005	0.005	0.000	0.000	0.000	0.000
239	A	241	SER	0	0.004	0.014	27.844	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	242	ALA	0	-0.008	-0.006	26.183	-0.405	-0.405	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.101	0.051	23.242	-0.500	-0.500	0.000	0.000	0.000	0.000
242	A	244	SER	0	-0.009	-0.010	22.088	-0.458	-0.458	0.000	0.000	0.000	0.000
243	A	245	ALA	0	-0.019	-0.011	22.335	-0.401	-0.401	0.000	0.000	0.000	0.000
244	A	246	ALA	0	0.054	0.028	19.673	-0.543	-0.543	0.000	0.000	0.000	0.000
245	A	247	ASN	0	0.033	0.027	17.829	-1.069	-1.069	0.000	0.000	0.000	0.000
246	A	248	ALA	0	-0.022	-0.011	17.516	-0.808	-0.808	0.000	0.000	0.000	0.000
247	A	249	ALA	0	0.036	0.006	17.984	-0.358	-0.358	0.000	0.000	0.000	0.000
248	A	250	ILE	0	0.003	0.002	12.576	-0.912	-0.912	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.789	-0.892	13.370	-19.648	-19.648	0.000	0.000	0.000	0.000
250	A	252	HIS	0	-0.030	-0.016	14.860	-0.141	-0.141	0.000	0.000	0.000	0.000
251	A	253	ILE	0	0.002	-0.007	10.722	-0.125	-0.125	0.000	0.000	0.000	0.000
252	A	254	HIS	0	0.010	0.012	9.515	-2.869	-2.869	0.000	0.000	0.000	0.000
253	A	255	ASP	-1	-0.748	-0.863	10.403	-21.822	-21.822	0.000	0.000	0.000	0.000
254	A	256	TRP	0	-0.033	0.018	12.708	-0.150	-0.150	0.000	0.000	0.000	0.000
255	A	257	VAL	0	-0.039	-0.030	6.523	0.315	0.315	0.000	0.000	0.000	0.000
256	A	258	LEU	0	-0.030	-0.008	4.949	-2.735	-2.735	0.000	0.000	0.000	0.000
257	A	259	GLY	0	-0.014	0.009	8.210	0.647	0.647	0.000	0.000	0.000	0.000
258	A	260	THR	0	-0.060	-0.054	11.838	-0.238	-0.238	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.005	0.000	14.227	0.968	0.968	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.025	0.023	15.788	0.902	0.902	0.000	0.000	0.000	0.000
261	A	263	LYS	1	0.833	0.917	17.266	18.363	18.363	0.000	0.000	0.000	0.000
262	A	264	TRP	0	0.016	0.007	19.231	-0.351	-0.351	0.000	0.000	0.000	0.000
263	A	265	THR	0	-0.058	-0.036	17.558	0.090	0.090	0.000	0.000	0.000	0.000
264	A	266	THR	0	0.000	-0.008	20.809	0.632	0.632	0.000	0.000	0.000	0.000
265	A	267	MET	0	-0.043	-0.009	16.985	-0.805	-0.805	0.000	0.000	0.000	0.000
266	A	268	GLY	0	0.030	0.020	21.498	0.654	0.654	0.000	0.000	0.000	0.000
267	A	269	ILE	0	0.002	-0.004	21.100	-0.663	-0.663	0.000	0.000	0.000	0.000
268	A	270	PRO	0	0.021	0.006	23.424	0.626	0.626	0.000	0.000	0.000	0.000
269	A	271	SER	0	-0.055	-0.030	26.124	-0.311	-0.311	0.000	0.000	0.000	0.000
270	A	272	ASP	-1	-0.787	-0.863	27.198	-11.151	-11.151	0.000	0.000	0.000	0.000
271	A	273	GLY	0	0.036	0.023	29.174	0.263	0.263	0.000	0.000	0.000	0.000
272	A	274	SER	0	-0.043	-0.056	28.969	0.301	0.301	0.000	0.000	0.000	0.000
273	A	275	TYR	0	-0.076	-0.080	29.463	0.134	0.134	0.000	0.000	0.000	0.000
274	A	276	GLY	0	0.013	0.028	34.069	0.214	0.214	0.000	0.000	0.000	0.000
275	A	277	ILE	0	-0.038	-0.007	31.531	0.212	0.212	0.000	0.000	0.000	0.000
276	A	278	PRO	0	0.013	0.010	33.431	-0.187	-0.187	0.000	0.000	0.000	0.000
277	A	279	GLU	-1	-0.882	-0.940	31.814	-9.637	-9.637	0.000	0.000	0.000	0.000
278	A	280	GLY	0	-0.069	-0.036	29.210	0.157	0.157	0.000	0.000	0.000	0.000
279	A	281	VAL	0	-0.017	-0.012	29.962	-0.146	-0.146	0.000	0.000	0.000	0.000
280	A	282	ILE	0	-0.036	-0.007	25.361	-0.213	-0.213	0.000	0.000	0.000	0.000
281	A	283	PHE	0	0.053	0.018	27.547	0.385	0.385	0.000	0.000	0.000	0.000
282	A	284	GLY	0	-0.007	0.007	26.052	-0.529	-0.529	0.000	0.000	0.000	0.000
283	A	285	PHE	0	0.035	0.007	25.204	0.571	0.571	0.000	0.000	0.000	0.000
284	A	286	PRO	0	0.011	0.023	24.442	-0.590	-0.590	0.000	0.000	0.000	0.000
285	A	287	VAL	0	0.004	-0.012	19.451	0.104	0.104	0.000	0.000	0.000	0.000
286	A	288	THR	0	-0.045	-0.018	18.928	-0.098	-0.098	0.000	0.000	0.000	0.000
287	A	289	THR	0	-0.027	-0.051	13.920	0.606	0.606	0.000	0.000	0.000	0.000
288	A	290	GLU	-1	-0.871	-0.930	12.926	-19.450	-19.450	0.000	0.000	0.000	0.000
289	A	291	ASN	0	-0.059	-0.037	10.350	-0.765	-0.765	0.000	0.000	0.000	0.000
290	A	292	GLY	0	0.058	0.055	10.566	-0.327	-0.327	0.000	0.000	0.000	0.000
291	A	293	GLU	-1	-0.864	-0.921	11.053	-17.536	-17.536	0.000	0.000	0.000	0.000
292	A	294	TYR	0	-0.009	-0.043	14.892	-0.157	-0.157	0.000	0.000	0.000	0.000
293	A	295	LYS	1	0.947	0.976	17.764	14.759	14.759	0.000	0.000	0.000	0.000
294	A	296	ILE	0	0.045	0.023	21.006	-0.187	-0.187	0.000	0.000	0.000	0.000
295	A	297	VAL	0	-0.020	-0.003	24.006	0.099	0.099	0.000	0.000	0.000	0.000
296	A	298	GLN	0	-0.005	0.000	26.012	0.672	0.672	0.000	0.000	0.000	0.000
297	A	299	GLY	0	-0.008	-0.003	29.242	-0.027	-0.027	0.000	0.000	0.000	0.000
298	A	300	LEU	0	-0.047	-0.007	28.806	0.226	0.226	0.000	0.000	0.000	0.000
299	A	301	SER	0	0.028	0.006	33.048	0.209	0.209	0.000	0.000	0.000	0.000
300	A	302	ILE	0	0.021	0.016	34.194	-0.186	-0.186	0.000	0.000	0.000	0.000
301	A	303	ASP	-1	-0.776	-0.841	38.042	-7.959	-7.959	0.000	0.000	0.000	0.000
302	A	304	ALA	0	0.062	0.007	40.940	-0.095	-0.095	0.000	0.000	0.000	0.000
303	A	305	PHE	0	-0.013	-0.002	39.141	0.040	0.040	0.000	0.000	0.000	0.000
304	A	306	SER	0	0.014	-0.021	36.987	-0.191	-0.191	0.000	0.000	0.000	0.000
305	A	307	GLN	0	-0.017	-0.011	38.018	-0.227	-0.227	0.000	0.000	0.000	0.000
306	A	308	GLU	-1	-0.854	-0.913	39.997	-7.368	-7.368	0.000	0.000	0.000	0.000
307	A	309	ARG	1	0.788	0.896	36.406	8.534	8.534	0.000	0.000	0.000	0.000
308	A	310	ILE	0	0.017	0.008	34.428	-0.150	-0.150	0.000	0.000	0.000	0.000
309	A	311	ASN	0	-0.001	-0.005	36.812	-0.256	-0.256	0.000	0.000	0.000	0.000
310	A	312	VAL	0	-0.001	0.000	39.517	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	313	THR	0	-0.030	-0.021	34.095	-0.179	-0.179	0.000	0.000	0.000	0.000
312	A	314	LEU	0	0.002	0.007	34.887	-0.185	-0.185	0.000	0.000	0.000	0.000
313	A	315	ASN	0	-0.025	-0.022	36.470	0.095	0.095	0.000	0.000	0.000	0.000
314	A	316	GLU	-1	-0.778	-0.829	35.847	-9.004	-9.004	0.000	0.000	0.000	0.000
315	A	317	LEU	0	-0.015	-0.014	31.683	-0.082	-0.082	0.000	0.000	0.000	0.000
316	A	318	LEU	0	-0.025	-0.008	35.467	-0.043	-0.043	0.000	0.000	0.000	0.000
317	A	319	GLU	-1	-0.838	-0.899	38.237	-7.709	-7.709	0.000	0.000	0.000	0.000
318	A	320	GLU	-1	-0.843	-0.905	34.829	-9.160	-9.160	0.000	0.000	0.000	0.000
319	A	321	GLN	0	0.034	0.039	35.358	-0.215	-0.215	0.000	0.000	0.000	0.000
320	A	322	ASN	0	-0.040	-0.021	36.666	0.136	0.136	0.000	0.000	0.000	0.000
321	A	323	GLY	0	0.008	0.000	40.095	0.104	0.104	0.000	0.000	0.000	0.000
322	A	324	VAL	0	-0.027	-0.023	34.742	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	325	GLN	0	-0.027	-0.006	36.230	-0.063	-0.063	0.000	0.000	0.000	0.000
324	A	326	HIS	0	-0.023	-0.025	38.879	-0.070	-0.070	0.000	0.000	0.000	0.000
325	A	327	LEU	0	-0.056	-0.023	36.698	0.021	0.021	0.000	0.000	0.000	0.000
326	A	328	LEU	0	-0.068	-0.031	32.652	-0.255	-0.255	0.000	0.000	0.000	0.000
327	A	329	GLY	0	-0.023	0.008	36.342	-0.006	-0.006	0.000	0.000	0.000	0.000

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