FMO DATABASE

FMODB ID: J49G9

Calculation Name: 1SBP-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1SBP

Chain ID: A

ChEMBL ID:

UniProt ID: P02906

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	309
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4637515.17815
FMO2-HF: Nuclear repulsion	4519663.262524
FMO2-HF: Total energy	-117851.915626
FMO2-MP2: Total energy	-118206.361173

3D Structure Molmil

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:1:LYS)

Summations of interaction energy for fragment #1(A:1: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.
-347.972	-339.717	27.16	-19.034	-16.381	-0.225

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.636 / q_NPA : 1.802

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	3	ILE	0	-0.032	-0.025	2.697	-5.866	-2.611	0.636	-1.254	-2.637	-0.006
4	A	4	GLN	0	0.087	0.045	5.104	1.952	1.978	-0.001	-0.003	-0.023	0.000
34	A	34	ASP	-1	-0.862	-0.929	1.719	-191.039	-189.748	19.612	-11.896	-9.007	-0.137
35	A	35	ASN	0	-0.051	-0.033	3.390	24.436	25.268	0.004	-0.295	-0.542	-0.001
36	A	36	VAL	0	-0.011	-0.003	4.861	-8.616	-8.620	-0.001	-0.013	0.018	0.000
234	A	234	ASP	-1	-0.878	-0.916	1.876	-155.641	-153.208	6.907	-5.392	-3.947	-0.080
235	A	235	THR	0	0.004	-0.028	3.629	-15.991	-15.569	0.003	-0.181	-0.243	-0.001
5	A	5	LEU	0	-0.045	-0.014	8.642	-0.743	-0.743	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.021	0.000	10.734	2.310	2.310	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.010	0.022	14.370	0.799	0.799	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.021	-0.009	17.074	1.269	1.269	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.040	0.020	20.415	0.670	0.670	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.024	-0.020	22.998	1.249	1.249	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.818	-0.917	26.650	-20.688	-20.688	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.002	0.017	28.975	-0.112	-0.112	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.016	0.008	24.522	0.189	0.189	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.840	0.902	24.277	21.156	21.156	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.691	-0.816	23.763	-22.946	-22.946	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.001	0.017	23.245	-0.726	-0.726	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.002	-0.015	19.078	-0.535	-0.535	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.956	-0.957	19.231	-28.203	-28.203	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.005	-0.010	19.752	-0.569	-0.569	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.028	-0.036	16.534	-0.887	-0.887	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.027	0.007	15.117	-1.519	-1.519	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.925	0.972	14.422	27.643	27.643	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.032	0.030	15.487	-1.461	-1.461	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.003	0.006	10.136	-1.734	-1.734	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.001	-0.032	10.542	-2.091	-2.091	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.024	0.001	10.712	-3.507	-3.507	0.000	0.000	0.000	0.000
27	A	27	HIS	1	0.837	0.912	12.523	40.725	40.725	0.000	0.000	0.000	0.000
28	A	28	TRP	0	0.026	-0.007	5.382	2.293	2.293	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.864	0.914	6.518	64.918	64.918	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.068	-0.030	8.616	-0.668	-0.668	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.853	-0.909	11.130	-42.854	-42.854	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.011	-0.006	5.357	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.004	0.018	5.844	-7.497	-7.497	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.011	0.026	7.144	6.433	6.433	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.019	-0.014	10.370	-2.207	-2.207	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.880	-0.926	13.010	-37.764	-37.764	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.005	-0.018	15.734	-1.814	-1.814	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.052	-0.041	19.242	1.108	1.108	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.014	0.018	21.875	-1.017	-1.017	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.004	-0.001	25.270	0.601	0.601	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.012	-0.011	28.499	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.010	-0.038	27.799	-0.694	-0.694	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.090	0.055	27.744	-0.587	-0.587	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.909	0.959	29.201	19.286	19.286	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.040	0.049	24.224	-1.084	-1.084	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.079	0.054	24.469	-0.891	-0.891	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.031	-0.034	24.910	-0.346	-0.346	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.061	-0.033	23.993	-0.352	-0.352	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.058	0.033	19.304	-0.441	-0.441	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.048	-0.020	21.496	-0.597	-0.597	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.110	-0.067	24.100	0.454	0.454	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.034	0.025	20.882	0.351	0.351	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.016	-0.008	19.289	-1.003	-1.003	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.775	-0.861	14.596	-34.630	-34.630	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.007	0.003	14.674	-2.294	-2.294	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.724	-0.836	10.157	-51.645	-51.645	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.029	-0.016	13.002	-0.762	-0.762	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.014	0.012	15.497	0.852	0.852	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.021	-0.015	18.858	0.331	0.331	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.002	0.005	21.500	0.806	0.806	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.048	0.010	24.945	0.222	0.222	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.044	0.007	28.150	0.604	0.604	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.083	0.047	27.567	-0.343	-0.343	0.000	0.000	0.000	0.000
67	A	67	TYR	0	0.018	0.001	28.019	-0.382	-0.382	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.733	-0.830	27.532	-20.344	-20.344	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.014	0.011	22.238	-0.610	-0.610	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.046	0.026	24.649	-0.986	-0.986	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.001	0.010	27.101	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.006	-0.012	21.064	0.019	0.019	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.018	0.022	23.336	-0.523	-0.523	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.902	-0.937	24.293	-20.184	-20.184	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.878	0.942	25.579	21.192	21.192	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.016	0.021	23.508	-0.309	-0.309	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.782	0.865	17.485	29.322	29.322	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.046	-0.013	18.309	-1.857	-1.857	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.824	-0.921	19.534	-24.722	-24.722	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.791	0.865	21.226	22.282	22.282	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.023	-0.016	23.688	1.411	1.411	0.000	0.000	0.000	0.000
82	A	82	TRP	0	-0.010	-0.016	20.754	-0.598	-0.598	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.015	0.014	21.565	-0.661	-0.661	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.839	0.914	24.043	21.136	21.136	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.769	0.862	17.133	30.958	30.958	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.024	-0.007	17.194	-1.601	-1.601	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.028	0.012	21.233	0.944	0.944	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.852	-0.920	24.579	-21.372	-21.372	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.809	-0.887	26.579	-20.688	-20.688	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.040	-0.031	22.012	-0.542	-0.542	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.030	0.022	23.520	-0.733	-0.733	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.003	0.003	21.906	0.734	0.734	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.006	0.020	24.134	0.508	0.508	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.017	-0.002	27.778	0.317	0.317	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.014	-0.016	31.150	0.063	0.063	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.009	-0.007	33.727	0.383	0.383	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.047	-0.005	36.713	-0.257	-0.257	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.023	0.032	39.526	0.379	0.379	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.024	0.000	42.305	-0.102	-0.102	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.026	0.006	40.675	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.034	0.009	44.176	0.135	0.135	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.813	0.902	45.892	13.415	13.415	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.818	0.899	48.393	13.213	13.213	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.018	0.011	50.353	0.205	0.205	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.041	-0.011	51.951	0.228	0.228	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.039	0.012	52.488	0.205	0.205	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.817	0.903	54.317	11.839	11.839	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.025	-0.015	55.860	0.038	0.038	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.013	-0.005	50.098	0.101	0.101	0.000	0.000	0.000	0.000
110	A	110	HIS	0	-0.006	-0.004	52.377	-0.236	-0.236	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.717	-0.845	50.303	-12.819	-12.819	0.000	0.000	0.000	0.000
112	A	112	TRP	0	0.010	-0.016	43.029	0.085	0.085	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.023	-0.014	50.210	-0.120	-0.120	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.791	-0.893	53.190	-11.397	-11.397	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	-0.005	47.545	0.070	0.070	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.017	0.009	51.745	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.792	0.921	54.141	11.586	11.586	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.032	0.002	56.380	-0.141	-0.141	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.001	0.008	57.577	0.092	0.092	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.060	-0.017	51.945	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.036	-0.039	50.375	-0.127	-0.127	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.030	0.001	46.156	-0.164	-0.164	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.002	0.002	42.183	-0.112	-0.112	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.057	0.013	41.273	-0.210	-0.210	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.035	-0.003	36.786	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.035	0.002	37.985	0.274	0.274	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.005	-0.006	37.172	-0.616	-0.616	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.822	0.917	36.876	14.797	14.797	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.055	-0.035	33.451	-0.242	-0.242	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.029	-0.018	32.324	-1.034	-1.034	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.025	0.011	31.670	0.140	0.140	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.059	0.019	32.681	0.310	0.310	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.018	0.014	34.865	0.386	0.386	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.781	0.861	31.518	18.966	18.966	0.000	0.000	0.000	0.000
135	A	135	TRP	0	0.018	0.006	31.804	0.542	0.542	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.011	-0.028	37.386	0.196	0.196	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.018	-0.001	40.417	0.370	0.370	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.005	-0.002	37.806	0.351	0.351	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.011	0.005	41.099	0.294	0.294	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.037	0.021	42.786	0.360	0.360	0.000	0.000	0.000	0.000
141	A	141	TRP	0	0.011	-0.009	44.975	0.270	0.270	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.027	0.005	45.081	0.270	0.270	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.071	-0.022	46.165	0.331	0.331	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.018	0.016	48.470	0.328	0.328	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.006	0.010	47.479	0.312	0.312	0.000	0.000	0.000	0.000
146	A	146	HIS	1	0.819	0.899	46.067	13.488	13.488	0.000	0.000	0.000	0.000
147	A	147	HIS	1	0.831	0.928	51.153	12.341	12.341	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.035	-0.017	54.036	0.437	0.437	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.032	-0.018	55.950	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.022	-0.018	51.554	-0.143	-0.143	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.814	-0.886	53.279	-11.111	-11.111	0.000	0.000	0.000	0.000
152	A	152	GLN	0	0.093	0.020	48.505	-0.211	-0.211	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.002	0.023	52.318	-0.146	-0.146	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.914	0.936	54.743	10.640	10.640	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.031	-0.008	49.877	-0.053	-0.053	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.805	-0.899	50.287	-12.636	-12.636	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.912	-0.959	51.634	-11.225	-11.225	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.043	-0.025	49.686	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.009	-0.007	46.503	-0.110	-0.110	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.857	0.925	49.649	11.458	11.458	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.033	-0.021	51.906	0.026	0.026	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.006	-0.001	46.741	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.005	-0.031	43.224	-0.213	-0.213	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.835	0.928	49.047	11.757	11.757	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.012	-0.011	51.649	0.273	0.273	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.093	-0.032	45.327	-0.141	-0.141	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.848	-0.881	48.246	-12.698	-12.698	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.036	-0.031	42.407	-0.075	-0.075	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.029	0.021	41.796	-0.171	-0.171	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.803	-0.883	37.549	-16.235	-16.235	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.052	-0.032	34.573	-0.410	-0.410	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.010	-0.004	33.005	-0.549	-0.549	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.015	0.003	33.165	0.459	0.459	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.802	0.854	30.036	20.634	20.634	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.023	-0.012	33.916	0.331	0.331	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.011	-0.015	36.044	0.333	0.333	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.013	-0.037	35.556	0.602	0.602	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.006	-0.003	34.075	0.396	0.396	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.030	-0.018	38.335	0.296	0.296	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.011	0.017	41.380	0.316	0.316	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.005	-0.011	39.268	0.388	0.388	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.971	-0.985	39.450	-15.383	-15.383	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.842	0.905	38.104	16.290	16.290	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.014	0.011	43.884	0.311	0.311	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.003	0.004	45.385	0.297	0.297	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.100	0.040	46.528	-0.259	-0.259	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.861	-0.907	48.825	-12.145	-12.145	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.038	-0.028	46.807	-0.063	-0.063	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.010	0.015	39.522	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.007	-0.002	41.650	0.012	0.012	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.000	0.001	39.089	-0.366	-0.366	0.000	0.000	0.000	0.000
192	A	192	TRP	0	0.000	-0.006	31.265	0.031	0.031	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.742	-0.844	36.196	-16.921	-16.921	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.090	0.049	31.930	0.339	0.339	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.790	-0.854	32.725	-19.325	-19.325	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.006	0.000	35.355	0.240	0.240	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.032	0.031	36.027	0.358	0.358	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.055	0.043	31.677	0.226	0.226	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.020	-0.020	35.262	0.168	0.168	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.053	-0.042	38.382	0.233	0.233	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.026	-0.014	36.767	0.439	0.439	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.991	-1.006	32.625	-19.248	-19.248	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.028	-0.021	33.803	0.383	0.383	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.005	-0.007	37.767	0.279	0.279	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.923	0.992	37.859	16.564	16.564	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.908	-0.961	42.683	-13.663	-13.663	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.917	0.961	43.892	14.639	14.639	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.054	-0.023	42.803	0.205	0.205	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.814	-0.905	45.716	-12.658	-12.658	0.000	0.000	0.000	0.000
210	A	210	ILE	0	0.015	0.010	40.683	-0.073	-0.073	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.033	0.001	44.966	0.240	0.240	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.003	-0.011	44.439	-0.411	-0.411	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.006	0.015	44.872	0.291	0.291	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.074	-0.073	47.430	-0.147	-0.147	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.844	-0.924	46.206	-13.013	-13.013	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.006	-0.014	41.689	0.025	0.025	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.009	0.012	37.841	0.052	0.052	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.017	0.016	34.771	-0.119	-0.119	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.020	-0.010	33.580	-0.060	-0.060	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.814	-0.917	30.101	-19.475	-19.475	0.000	0.000	0.000	0.000
221	A	221	PRO	0	-0.076	-0.034	26.691	-0.107	-0.107	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.004	0.014	24.835	-0.099	-0.099	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.038	-0.026	19.597	-0.437	-0.437	0.000	0.000	0.000	0.000
224	A	224	SER	0	0.003	-0.018	18.263	0.560	0.560	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.024	0.019	12.586	-0.878	-0.878	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.009	0.009	14.644	2.529	2.529	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.753	-0.841	14.207	-35.255	-35.255	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.860	0.900	13.567	28.992	28.992	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.061	0.004	12.003	-0.461	-0.461	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.014	-0.013	9.375	-2.993	-2.993	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.888	-0.934	8.671	-39.534	-39.534	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.829	0.912	10.624	37.669	37.669	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.793	0.864	7.879	52.264	52.264	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.861	0.933	6.096	46.242	46.242	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.028	0.002	5.781	4.395	4.395	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.040	0.022	5.548	4.334	4.334	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.034	0.020	7.728	4.570	4.570	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.805	-0.892	10.421	-36.341	-36.341	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.022	-0.005	10.329	3.251	3.251	0.000	0.000	0.000	0.000
242	A	242	TYR	0	-0.033	-0.029	11.636	3.248	3.248	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.005	0.010	13.378	2.878	2.878	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.896	0.927	14.668	38.037	38.037	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.062	-0.056	15.640	1.429	1.429	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.012	0.025	17.483	1.355	1.355	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.015	-0.022	20.104	1.177	1.177	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.054	-0.017	19.715	0.930	0.930	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.091	0.025	21.834	0.161	0.161	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.860	-0.892	18.877	-31.267	-31.267	0.000	0.000	0.000	0.000
251	A	251	GLY	0	-0.011	-0.011	21.464	0.341	0.341	0.000	0.000	0.000	0.000
252	A	252	GLN	0	0.023	0.000	21.975	1.742	1.742	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.774	-0.840	25.603	-20.700	-20.700	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.054	-0.031	20.942	0.574	0.574	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.014	0.003	24.887	0.511	0.511	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.021	0.013	26.668	0.661	0.661	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.888	0.945	27.126	22.125	22.125	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.086	-0.052	26.067	0.414	0.414	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.025	0.006	29.259	0.189	0.189	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.016	-0.012	28.203	0.275	0.275	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.789	0.856	31.121	16.763	16.763	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.013	-0.002	29.039	-0.471	-0.471	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.765	0.853	28.011	21.568	21.568	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.873	-0.938	27.751	-21.544	-21.544	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.043	0.011	29.784	0.365	0.365	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.924	-0.951	31.136	-18.758	-18.758	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.069	-0.040	27.896	0.327	0.327	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.007	-0.014	31.369	0.325	0.325	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.936	0.981	34.130	16.613	16.613	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.769	0.862	29.955	20.976	20.976	0.000	0.000	0.000	0.000
271	A	271	TYR	0	-0.082	-0.078	30.399	0.065	0.065	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.875	-0.944	35.586	-15.978	-15.978	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.982	-0.989	38.715	-15.755	-15.755	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.019	0.004	36.634	0.237	0.237	0.000	0.000	0.000	0.000
275	A	275	PHE	0	-0.043	-0.015	33.249	-0.110	-0.110	0.000	0.000	0.000	0.000
276	A	276	PRO	0	0.014	0.026	39.383	0.392	0.392	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.959	0.974	41.684	13.259	13.259	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.016	0.004	41.669	0.380	0.380	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.858	0.930	43.947	12.803	12.803	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.002	-0.001	38.563	0.011	0.011	0.000	0.000	0.000	0.000
281	A	281	PHE	0	-0.013	0.003	42.034	0.200	0.200	0.000	0.000	0.000	0.000
282	A	282	THR	0	0.012	-0.027	37.813	-0.375	-0.375	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.029	-0.003	35.229	0.374	0.374	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.898	-0.963	36.090	-16.714	-16.714	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.868	-0.909	39.155	-14.270	-14.270	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.050	-0.014	42.183	0.399	0.399	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.042	-0.026	40.479	0.244	0.244	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.003	0.012	40.873	0.032	0.032	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.075	0.044	36.794	-0.232	-0.232	0.000	0.000	0.000	0.000
290	A	290	TRP	0	-0.018	-0.029	32.556	0.203	0.203	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.017	-0.005	34.305	0.023	0.023	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.858	0.920	35.621	14.276	14.276	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.033	0.021	37.642	0.238	0.238	0.000	0.000	0.000	0.000
294	A	294	GLN	0	0.070	0.032	34.814	0.205	0.205	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.924	0.963	37.535	14.642	14.642	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.858	-0.904	39.926	-13.916	-13.916	0.000	0.000	0.000	0.000
297	A	297	HIS	0	0.014	0.006	41.015	0.288	0.288	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.010	-0.011	37.696	0.043	0.043	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.027	-0.005	39.173	-0.193	-0.193	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.901	-0.956	40.047	-14.828	-14.828	0.000	0.000	0.000	0.000
301	A	301	GLY	0	-0.082	-0.038	42.429	0.139	0.139	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.010	0.021	44.112	0.258	0.258	0.000	0.000	0.000	0.000
303	A	303	THR	0	0.008	-0.010	45.128	0.089	0.089	0.000	0.000	0.000	0.000
304	A	304	PHE	0	-0.005	-0.011	43.156	0.135	0.135	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.779	-0.878	44.017	-14.290	-14.290	0.000	0.000	0.000	0.000
306	A	306	GLN	0	-0.110	-0.052	46.625	0.148	0.148	0.000	0.000	0.000	0.000
307	A	307	ILE	0	-0.027	-0.014	46.650	0.283	0.283	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.073	-0.040	46.704	0.080	0.080	0.000	0.000	0.000	0.000
309	A	309	LYS	0	0.132	0.090	49.321	0.208	0.208	0.000	0.000	0.000	0.000

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