FMO DATABASE

FMODB ID: 9QQ32

Calculation Name: 4LNH-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4LNH

Chain ID: A

ChEMBL ID:

UniProt ID: Q5E046

Base Structure: X-ray

Registration Date: 2025-10-06

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	239
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3028386.847936
FMO2-HF: Nuclear repulsion	2933927.008495
FMO2-HF: Total energy	-94459.839441
FMO2-MP2: Total energy	-94729.937191

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:-2:PHE)

Summations of interaction energy for fragment #1(A:-2:PHE)

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.
-91.158	-87.052	2.248	-2.802	-3.553	-0.02

Interaction energy analysis for fragmet #1(A:-2:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.884 / q_NPA : 0.925

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	0	SER	0	0.009	-0.018	2.398	-15.275	-11.590	2.249	-2.738	-3.196	-0.020
4	A	1	MET	0	0.003	0.001	3.899	4.974	5.395	-0.001	-0.064	-0.357	0.000
5	A	2	SER	0	0.010	0.010	6.792	2.184	2.184	0.000	0.000	0.000	0.000
6	A	3	LYS	1	0.793	0.908	7.929	32.246	32.246	0.000	0.000	0.000	0.000
7	A	4	GLN	0	0.022	0.016	10.326	-0.204	-0.204	0.000	0.000	0.000	0.000
8	A	5	PRO	0	-0.027	-0.011	11.622	-0.899	-0.899	0.000	0.000	0.000	0.000
9	A	6	HIS	1	0.778	0.871	12.687	18.203	18.203	0.000	0.000	0.000	0.000
10	A	7	ILE	0	0.072	0.031	14.705	-0.451	-0.451	0.000	0.000	0.000	0.000
11	A	8	CYS	0	-0.067	-0.034	10.602	-0.430	-0.430	0.000	0.000	0.000	0.000
12	A	9	VAL	0	0.028	0.026	11.109	-1.602	-1.602	0.000	0.000	0.000	0.000
13	A	10	ASP	-1	-0.788	-0.912	11.647	-25.374	-25.374	0.000	0.000	0.000	0.000
14	A	11	GLU	-1	-0.908	-0.981	14.172	-15.209	-15.209	0.000	0.000	0.000	0.000
15	A	12	ASN	0	-0.081	-0.027	13.077	1.646	1.646	0.000	0.000	0.000	0.000
16	A	13	GLN	0	-0.007	0.006	12.766	-1.028	-1.028	0.000	0.000	0.000	0.000
17	A	14	VAL	0	-0.014	0.011	16.226	0.680	0.680	0.000	0.000	0.000	0.000
18	A	15	SER	0	0.019	0.005	19.682	0.324	0.324	0.000	0.000	0.000	0.000
19	A	16	PRO	0	0.013	-0.001	22.924	0.016	0.016	0.000	0.000	0.000	0.000
20	A	17	TYR	0	-0.060	-0.039	25.799	0.274	0.274	0.000	0.000	0.000	0.000
21	A	18	VAL	0	0.033	0.003	23.562	-0.336	-0.336	0.000	0.000	0.000	0.000
22	A	19	ILE	0	0.008	0.004	26.271	0.527	0.527	0.000	0.000	0.000	0.000
23	A	20	VAL	0	-0.010	-0.001	24.566	-0.498	-0.498	0.000	0.000	0.000	0.000
24	A	21	CYS	0	-0.034	-0.009	26.086	0.550	0.550	0.000	0.000	0.000	0.000
25	A	22	GLY	0	0.062	0.027	26.446	-0.364	-0.364	0.000	0.000	0.000	0.000
26	A	23	GLU	-1	-0.826	-0.895	26.283	-10.753	-10.753	0.000	0.000	0.000	0.000
27	A	24	PRO	0	0.042	0.005	22.419	0.094	0.094	0.000	0.000	0.000	0.000
28	A	25	ASP	-1	-0.826	-0.902	24.389	-12.139	-12.139	0.000	0.000	0.000	0.000
29	A	26	ARG	1	0.820	0.916	26.839	9.956	9.956	0.000	0.000	0.000	0.000
30	A	27	VAL	0	0.034	0.012	22.436	0.239	0.239	0.000	0.000	0.000	0.000
31	A	28	ASN	0	0.011	0.002	23.258	-0.053	-0.053	0.000	0.000	0.000	0.000
32	A	29	ARG	1	0.763	0.833	26.488	10.251	10.251	0.000	0.000	0.000	0.000
33	A	30	ILE	0	-0.024	-0.010	28.095	0.392	0.392	0.000	0.000	0.000	0.000
34	A	31	VAL	0	-0.007	-0.008	23.848	0.187	0.187	0.000	0.000	0.000	0.000
35	A	32	GLU	-1	-0.944	-0.963	27.184	-10.547	-10.547	0.000	0.000	0.000	0.000
36	A	33	LEU	0	-0.124	-0.056	29.796	0.453	0.453	0.000	0.000	0.000	0.000
37	A	34	MET	0	-0.062	-0.022	25.828	0.216	0.216	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.867	-0.915	27.522	-9.991	-9.991	0.000	0.000	0.000	0.000
39	A	36	ASN	0	-0.087	-0.070	22.810	-0.358	-0.358	0.000	0.000	0.000	0.000
40	A	37	VAL	0	0.017	0.022	22.162	-0.476	-0.476	0.000	0.000	0.000	0.000
41	A	38	GLU	-1	-0.896	-0.946	16.402	-16.800	-16.800	0.000	0.000	0.000	0.000
42	A	39	LEU	0	-0.045	-0.016	15.541	0.184	0.184	0.000	0.000	0.000	0.000
43	A	40	LEU	0	-0.078	-0.032	14.661	-1.060	-1.060	0.000	0.000	0.000	0.000
44	A	41	ALA	0	-0.004	-0.016	13.149	-2.051	-2.051	0.000	0.000	0.000	0.000
45	A	42	GLU	-1	-0.795	-0.863	13.697	-14.587	-14.587	0.000	0.000	0.000	0.000
46	A	43	ASN	0	-0.078	-0.053	13.140	-1.393	-1.393	0.000	0.000	0.000	0.000
47	A	44	ARG	1	0.906	0.959	15.086	17.999	17.999	0.000	0.000	0.000	0.000
48	A	45	GLU	-1	-0.867	-0.931	18.181	-14.531	-14.531	0.000	0.000	0.000	0.000
49	A	46	TYR	0	-0.065	-0.020	17.214	0.560	0.560	0.000	0.000	0.000	0.000
50	A	47	ARG	1	0.764	0.849	17.389	13.166	13.166	0.000	0.000	0.000	0.000
51	A	48	VAL	0	-0.018	-0.026	16.916	0.829	0.829	0.000	0.000	0.000	0.000
52	A	49	PHE	0	0.049	0.008	18.120	-0.810	-0.810	0.000	0.000	0.000	0.000
53	A	50	ASN	0	-0.001	0.010	18.538	0.635	0.635	0.000	0.000	0.000	0.000
54	A	51	GLY	0	0.041	0.015	21.323	0.016	0.016	0.000	0.000	0.000	0.000
55	A	52	VAL	0	-0.032	-0.012	24.206	0.011	0.011	0.000	0.000	0.000	0.000
56	A	53	TYR	0	-0.011	-0.032	26.819	0.272	0.272	0.000	0.000	0.000	0.000
57	A	54	LYS	1	0.823	0.883	30.498	8.325	8.325	0.000	0.000	0.000	0.000
58	A	55	GLY	0	0.008	0.009	29.876	0.149	0.149	0.000	0.000	0.000	0.000
59	A	56	THR	0	0.002	0.015	28.750	-0.226	-0.226	0.000	0.000	0.000	0.000
60	A	57	THR	0	-0.012	-0.001	22.341	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	58	ILE	0	0.012	0.010	25.161	0.126	0.126	0.000	0.000	0.000	0.000
62	A	59	THR	0	0.034	0.016	20.584	-0.265	-0.265	0.000	0.000	0.000	0.000
63	A	60	ILE	0	-0.042	-0.018	22.911	0.606	0.606	0.000	0.000	0.000	0.000
64	A	61	CYS	0	-0.011	-0.004	20.842	-0.924	-0.924	0.000	0.000	0.000	0.000
65	A	62	SER	0	-0.006	-0.008	21.920	0.583	0.583	0.000	0.000	0.000	0.000
66	A	63	THR	0	0.009	-0.019	21.936	-0.530	-0.530	0.000	0.000	0.000	0.000
67	A	64	GLY	0	0.009	0.027	23.903	0.014	0.014	0.000	0.000	0.000	0.000
68	A	65	ILE	0	-0.031	-0.021	25.537	0.304	0.304	0.000	0.000	0.000	0.000
69	A	66	GLY	0	0.039	0.018	28.521	-0.109	-0.109	0.000	0.000	0.000	0.000
70	A	67	ALA	0	0.013	0.004	28.394	-0.385	-0.385	0.000	0.000	0.000	0.000
71	A	68	PRO	0	-0.015	-0.019	26.484	-0.286	-0.286	0.000	0.000	0.000	0.000
72	A	69	SER	0	0.018	0.008	23.508	-0.269	-0.269	0.000	0.000	0.000	0.000
73	A	70	MET	0	0.031	0.029	23.458	-0.600	-0.600	0.000	0.000	0.000	0.000
74	A	71	ILE	0	-0.008	-0.007	24.998	-0.269	-0.269	0.000	0.000	0.000	0.000
75	A	72	ILE	0	-0.038	-0.011	19.358	-0.308	-0.308	0.000	0.000	0.000	0.000
76	A	73	ALA	0	0.041	0.023	20.637	-0.648	-0.648	0.000	0.000	0.000	0.000
77	A	74	VAL	0	-0.028	-0.014	21.707	-0.171	-0.171	0.000	0.000	0.000	0.000
78	A	75	GLU	-1	-0.738	-0.813	21.776	-12.823	-12.823	0.000	0.000	0.000	0.000
79	A	76	GLU	-1	-0.742	-0.857	16.232	-19.530	-19.530	0.000	0.000	0.000	0.000
80	A	77	LEU	0	0.049	0.016	18.706	-0.572	-0.572	0.000	0.000	0.000	0.000
81	A	78	LYS	1	0.864	0.947	20.872	12.063	12.063	0.000	0.000	0.000	0.000
82	A	79	LEU	0	-0.089	-0.050	18.000	0.173	0.173	0.000	0.000	0.000	0.000
83	A	80	CYS	0	-0.095	-0.029	16.808	-1.288	-1.288	0.000	0.000	0.000	0.000
84	A	81	GLY	0	0.128	0.074	19.137	0.184	0.184	0.000	0.000	0.000	0.000
85	A	82	ALA	0	-0.034	-0.005	22.686	0.689	0.689	0.000	0.000	0.000	0.000
86	A	83	THR	0	-0.067	-0.040	24.562	0.439	0.439	0.000	0.000	0.000	0.000
87	A	84	HIS	0	-0.016	-0.026	28.387	0.735	0.735	0.000	0.000	0.000	0.000
88	A	85	VAL	0	0.010	0.007	26.502	-0.331	-0.331	0.000	0.000	0.000	0.000
89	A	86	ILE	0	-0.006	-0.003	29.153	0.379	0.379	0.000	0.000	0.000	0.000
90	A	87	ARG	1	0.820	0.895	30.068	9.545	9.545	0.000	0.000	0.000	0.000
91	A	88	VAL	0	-0.010	0.001	30.733	0.402	0.402	0.000	0.000	0.000	0.000
92	A	89	GLY	0	0.013	-0.003	31.348	-0.310	-0.310	0.000	0.000	0.000	0.000
93	A	90	SER	0	-0.033	-0.023	33.424	0.152	0.152	0.000	0.000	0.000	0.000
94	A	91	ALA	0	-0.004	0.003	36.159	-0.137	-0.137	0.000	0.000	0.000	0.000
95	A	92	GLY	0	0.025	0.024	39.133	0.058	0.058	0.000	0.000	0.000	0.000
96	A	93	ALA	0	0.016	0.003	42.203	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	94	MET	0	-0.056	-0.015	44.341	0.058	0.058	0.000	0.000	0.000	0.000
98	A	95	GLN	0	-0.037	-0.036	47.698	0.269	0.269	0.000	0.000	0.000	0.000
99	A	96	ASP	-1	-0.926	-0.957	50.078	-5.978	-5.978	0.000	0.000	0.000	0.000
100	A	97	HIS	0	-0.019	-0.007	50.641	0.055	0.055	0.000	0.000	0.000	0.000
101	A	98	ILE	0	-0.055	-0.003	45.974	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	99	GLN	0	-0.022	-0.024	48.338	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	100	LEU	0	0.004	0.007	43.537	-0.149	-0.149	0.000	0.000	0.000	0.000
104	A	101	GLY	0	-0.031	-0.016	42.219	0.092	0.092	0.000	0.000	0.000	0.000
105	A	102	GLU	-1	-0.837	-0.875	43.304	-6.571	-6.571	0.000	0.000	0.000	0.000
106	A	103	LEU	0	-0.025	-0.019	39.730	-0.183	-0.183	0.000	0.000	0.000	0.000
107	A	104	ILE	0	-0.003	-0.007	41.390	0.210	0.210	0.000	0.000	0.000	0.000
108	A	105	VAL	0	-0.019	-0.003	39.959	-0.287	-0.287	0.000	0.000	0.000	0.000
109	A	106	ALA	0	-0.013	-0.004	38.566	0.177	0.177	0.000	0.000	0.000	0.000
110	A	107	GLU	-1	-0.865	-0.949	39.913	-7.150	-7.150	0.000	0.000	0.000	0.000
111	A	108	GLY	0	-0.012	-0.022	40.589	-0.108	-0.108	0.000	0.000	0.000	0.000
112	A	109	ALA	0	-0.036	-0.008	38.483	0.043	0.043	0.000	0.000	0.000	0.000
113	A	110	VAL	0	0.000	-0.005	40.598	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	111	ARG	1	0.783	0.867	36.249	8.450	8.450	0.000	0.000	0.000	0.000
115	A	112	ASP	-1	-0.784	-0.886	39.337	-7.464	-7.464	0.000	0.000	0.000	0.000
116	A	113	GLU	-1	-0.779	-0.819	33.762	-9.357	-9.357	0.000	0.000	0.000	0.000
117	A	114	GLY	0	-0.024	-0.015	34.687	0.143	0.143	0.000	0.000	0.000	0.000
118	A	115	GLY	0	-0.004	-0.002	30.819	-0.112	-0.112	0.000	0.000	0.000	0.000
119	A	116	SER	0	0.010	-0.053	31.178	-0.091	-0.091	0.000	0.000	0.000	0.000
120	A	117	LYS	1	0.788	0.883	33.238	8.459	8.459	0.000	0.000	0.000	0.000
121	A	118	ALA	0	-0.037	0.000	30.600	0.137	0.137	0.000	0.000	0.000	0.000
122	A	119	TYR	0	-0.080	-0.052	25.546	-0.082	-0.082	0.000	0.000	0.000	0.000
123	A	120	ILE	0	-0.018	-0.011	32.176	0.164	0.164	0.000	0.000	0.000	0.000
124	A	121	SER	0	0.055	0.032	35.935	0.063	0.063	0.000	0.000	0.000	0.000
125	A	122	SER	0	0.054	0.017	39.517	-0.064	-0.064	0.000	0.000	0.000	0.000
126	A	123	ALA	0	-0.011	0.000	40.757	0.040	0.040	0.000	0.000	0.000	0.000
127	A	124	TYR	0	0.003	0.012	35.816	0.159	0.159	0.000	0.000	0.000	0.000
128	A	125	PRO	0	0.011	0.014	40.005	-0.102	-0.102	0.000	0.000	0.000	0.000
129	A	126	ALA	0	0.026	0.020	37.584	-0.196	-0.196	0.000	0.000	0.000	0.000
130	A	127	TYR	0	-0.003	-0.017	38.520	0.129	0.129	0.000	0.000	0.000	0.000
131	A	128	ALA	0	0.075	0.054	37.404	-0.259	-0.259	0.000	0.000	0.000	0.000
132	A	129	SER	0	-0.040	-0.039	36.353	0.185	0.185	0.000	0.000	0.000	0.000
133	A	130	PHE	0	0.046	0.011	38.608	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	131	ALA	0	-0.010	-0.001	39.271	0.111	0.111	0.000	0.000	0.000	0.000
135	A	132	LEU	0	0.020	0.017	34.453	0.019	0.019	0.000	0.000	0.000	0.000
136	A	133	LEU	0	-0.012	-0.002	38.780	0.069	0.069	0.000	0.000	0.000	0.000
137	A	134	LYS	1	0.920	0.955	41.626	7.577	7.577	0.000	0.000	0.000	0.000
138	A	135	GLU	-1	-0.820	-0.898	39.522	-7.503	-7.503	0.000	0.000	0.000	0.000
139	A	136	ILE	0	0.016	0.005	37.160	0.048	0.048	0.000	0.000	0.000	0.000
140	A	137	SER	0	-0.005	-0.005	41.118	0.096	0.096	0.000	0.000	0.000	0.000
141	A	138	HIS	0	-0.076	-0.031	44.741	0.061	0.061	0.000	0.000	0.000	0.000
142	A	139	PHE	0	0.015	0.001	41.091	0.078	0.078	0.000	0.000	0.000	0.000
143	A	140	LEU	0	-0.020	-0.016	41.805	0.088	0.088	0.000	0.000	0.000	0.000
144	A	141	GLU	-1	-0.859	-0.924	45.122	-6.466	-6.466	0.000	0.000	0.000	0.000
145	A	142	ASN	0	-0.110	-0.050	46.260	0.230	0.230	0.000	0.000	0.000	0.000
146	A	143	GLN	0	-0.081	-0.048	44.563	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	144	SER	0	-0.003	-0.012	47.938	0.051	0.051	0.000	0.000	0.000	0.000
148	A	145	VAL	0	-0.041	-0.001	44.605	0.123	0.123	0.000	0.000	0.000	0.000
149	A	146	LYS	1	0.924	0.962	47.138	6.187	6.187	0.000	0.000	0.000	0.000
150	A	147	TYR	0	0.020	0.008	44.724	-0.163	-0.163	0.000	0.000	0.000	0.000
151	A	148	TYR	0	-0.041	-0.046	45.427	0.282	0.282	0.000	0.000	0.000	0.000
152	A	149	PHE	0	0.021	0.019	43.300	-0.218	-0.218	0.000	0.000	0.000	0.000
153	A	150	GLY	0	0.067	0.026	44.835	0.191	0.191	0.000	0.000	0.000	0.000
154	A	151	VAL	0	-0.047	-0.011	43.975	-0.206	-0.206	0.000	0.000	0.000	0.000
155	A	152	VAL	0	0.028	0.013	39.104	0.083	0.083	0.000	0.000	0.000	0.000
156	A	153	ARG	1	0.866	0.911	41.046	7.604	7.604	0.000	0.000	0.000	0.000
157	A	154	SER	0	-0.027	-0.018	35.557	-0.066	-0.066	0.000	0.000	0.000	0.000
158	A	155	HIS	0	-0.022	-0.025	36.886	0.092	0.092	0.000	0.000	0.000	0.000
159	A	156	ASP	-1	-0.755	-0.896	33.633	-9.538	-9.538	0.000	0.000	0.000	0.000
160	A	157	SER	0	-0.047	-0.025	35.293	-0.137	-0.137	0.000	0.000	0.000	0.000
161	A	158	PHE	0	0.020	0.025	36.276	0.107	0.107	0.000	0.000	0.000	0.000
162	A	159	TYR	0	-0.048	-0.027	37.139	0.071	0.071	0.000	0.000	0.000	0.000
163	A	160	THR	0	-0.031	-0.003	41.362	0.063	0.063	0.000	0.000	0.000	0.000
164	A	161	ASP	-1	-0.857	-0.929	43.785	-6.798	-6.798	0.000	0.000	0.000	0.000
165	A	162	GLU	-1	-0.939	-0.974	46.830	-6.669	-6.669	0.000	0.000	0.000	0.000
166	A	163	GLU	-1	-0.884	-0.946	43.594	-7.360	-7.360	0.000	0.000	0.000	0.000
167	A	164	ASP	-1	-0.861	-0.929	46.496	-6.369	-6.369	0.000	0.000	0.000	0.000
168	A	165	GLN	0	-0.075	-0.048	49.890	0.080	0.080	0.000	0.000	0.000	0.000
169	A	166	LEU	0	-0.023	-0.009	44.057	0.046	0.046	0.000	0.000	0.000	0.000
170	A	167	CYS	0	0.017	0.000	46.480	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	168	GLN	0	0.005	-0.012	48.381	0.161	0.161	0.000	0.000	0.000	0.000
172	A	169	TYR	0	-0.070	-0.033	49.040	0.215	0.215	0.000	0.000	0.000	0.000
173	A	170	TRP	0	0.030	-0.012	45.567	0.105	0.105	0.000	0.000	0.000	0.000
174	A	171	ASN	0	-0.002	0.001	49.064	0.114	0.114	0.000	0.000	0.000	0.000
175	A	172	LYS	1	0.923	0.971	51.114	5.863	5.863	0.000	0.000	0.000	0.000
176	A	173	LYS	1	0.821	0.926	49.980	6.151	6.151	0.000	0.000	0.000	0.000
177	A	174	GLY	0	0.013	0.019	51.054	-0.034	-0.034	0.000	0.000	0.000	0.000
178	A	175	ILE	0	-0.062	-0.017	44.896	-0.085	-0.085	0.000	0.000	0.000	0.000
179	A	176	LEU	0	0.040	0.029	45.091	0.090	0.090	0.000	0.000	0.000	0.000
180	A	177	GLY	0	0.053	0.004	43.317	0.066	0.066	0.000	0.000	0.000	0.000
181	A	178	ALA	0	-0.047	-0.023	40.686	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	179	ASP	-1	-0.694	-0.792	35.260	-9.133	-9.133	0.000	0.000	0.000	0.000
183	A	180	MET	0	0.005	0.012	33.041	0.124	0.124	0.000	0.000	0.000	0.000
184	A	181	GLU	-1	-0.789	-0.900	29.780	-10.206	-10.206	0.000	0.000	0.000	0.000
185	A	182	THR	0	-0.022	-0.029	32.160	-0.209	-0.209	0.000	0.000	0.000	0.000
186	A	183	SER	0	0.008	-0.030	34.374	-0.061	-0.061	0.000	0.000	0.000	0.000
187	A	184	ALA	0	-0.013	0.015	30.741	0.008	0.008	0.000	0.000	0.000	0.000
188	A	185	LEU	0	0.032	0.016	28.746	-0.157	-0.157	0.000	0.000	0.000	0.000
189	A	186	PHE	0	-0.029	-0.028	31.062	-0.038	-0.038	0.000	0.000	0.000	0.000
190	A	187	THR	0	-0.055	-0.025	33.642	0.218	0.218	0.000	0.000	0.000	0.000
191	A	188	VAL	0	0.006	-0.003	27.612	0.057	0.057	0.000	0.000	0.000	0.000
192	A	189	GLY	0	0.072	0.027	29.021	-0.215	-0.215	0.000	0.000	0.000	0.000
193	A	190	ARG	1	0.834	0.919	30.038	8.756	8.756	0.000	0.000	0.000	0.000
194	A	191	LEU	0	-0.041	-0.020	31.416	0.069	0.069	0.000	0.000	0.000	0.000
195	A	192	ARG	1	0.779	0.868	25.484	11.903	11.903	0.000	0.000	0.000	0.000
196	A	193	GLY	0	-0.014	-0.008	28.907	-0.270	-0.270	0.000	0.000	0.000	0.000
197	A	194	LEU	0	-0.056	-0.015	26.420	-0.093	-0.093	0.000	0.000	0.000	0.000
198	A	195	GLN	0	-0.051	-0.005	30.698	0.506	0.506	0.000	0.000	0.000	0.000
199	A	196	VAL	0	0.023	0.017	30.968	-0.223	-0.223	0.000	0.000	0.000	0.000
200	A	197	ALA	0	0.030	0.003	33.468	0.385	0.385	0.000	0.000	0.000	0.000
201	A	198	SER	0	-0.026	-0.028	33.789	-0.370	-0.370	0.000	0.000	0.000	0.000
202	A	199	ILE	0	0.022	0.019	35.271	0.328	0.328	0.000	0.000	0.000	0.000
203	A	200	LEU	0	-0.050	-0.015	35.402	-0.282	-0.282	0.000	0.000	0.000	0.000
204	A	201	ASN	0	0.044	0.002	37.186	0.459	0.459	0.000	0.000	0.000	0.000
205	A	202	ASN	0	-0.011	-0.011	38.999	-0.200	-0.200	0.000	0.000	0.000	0.000
206	A	203	VAL	0	0.005	-0.028	37.624	0.066	0.066	0.000	0.000	0.000	0.000
207	A	204	VAL	0	-0.015	0.004	40.867	0.039	0.039	0.000	0.000	0.000	0.000
208	A	205	LEU	0	0.037	0.023	43.375	0.052	0.052	0.000	0.000	0.000	0.000
209	A	206	TYR	0	0.288	0.268	47.017	-0.035	-0.035	0.000	0.000	0.000	0.000
210	A	207	GLN	0	0.370	0.399	49.051	-0.041	-0.041	0.000	0.000	0.000	0.000
211	A	214	VAL	0	-0.257	-0.326	48.796	0.149	0.149	0.000	0.000	0.000	0.000
212	A	215	ASN	0	-0.265	-0.288	49.126	-0.126	-0.126	0.000	0.000	0.000	0.000
213	A	216	GLN	0	-0.074	-0.012	49.739	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	217	TYR	0	0.088	0.058	41.359	-0.126	-0.126	0.000	0.000	0.000	0.000
215	A	218	VAL	0	-0.013	-0.017	44.816	-0.202	-0.202	0.000	0.000	0.000	0.000
216	A	219	ASN	0	-0.043	-0.040	45.349	-0.167	-0.167	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.818	-0.908	45.024	-6.820	-6.820	0.000	0.000	0.000	0.000
218	A	221	ASN	0	-0.035	-0.029	40.663	-0.296	-0.296	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.933	0.973	40.954	6.835	6.835	0.000	0.000	0.000	0.000
220	A	223	ALA	0	0.005	0.013	42.451	-0.100	-0.100	0.000	0.000	0.000	0.000
221	A	224	MET	0	0.025	0.020	39.364	-0.127	-0.127	0.000	0.000	0.000	0.000
222	A	225	MET	0	0.017	0.015	35.382	-0.166	-0.166	0.000	0.000	0.000	0.000
223	A	226	ASN	0	-0.022	-0.020	38.145	-0.266	-0.266	0.000	0.000	0.000	0.000
224	A	227	GLY	0	0.074	0.047	40.184	-0.037	-0.037	0.000	0.000	0.000	0.000
225	A	228	GLU	-1	-0.888	-0.942	34.033	-9.645	-9.645	0.000	0.000	0.000	0.000
226	A	229	ARG	1	0.970	0.989	35.383	8.311	8.311	0.000	0.000	0.000	0.000
227	A	230	LEU	0	0.015	0.015	36.818	-0.115	-0.115	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.006	0.014	36.022	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	232	ALA	0	0.016	0.005	32.640	-0.141	-0.141	0.000	0.000	0.000	0.000
230	A	233	ILE	0	0.013	0.006	34.020	-0.106	-0.106	0.000	0.000	0.000	0.000
231	A	234	THR	0	-0.013	-0.020	36.227	0.074	0.074	0.000	0.000	0.000	0.000
232	A	235	ALA	0	-0.004	0.005	32.709	0.046	0.046	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.014	0.010	29.757	-0.116	-0.116	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.772	-0.864	33.295	-8.304	-8.304	0.000	0.000	0.000	0.000
235	A	238	THR	0	-0.046	-0.026	35.798	0.251	0.251	0.000	0.000	0.000	0.000
236	A	239	LEU	0	-0.010	-0.016	29.545	0.035	0.035	0.000	0.000	0.000	0.000
237	A	240	CYS	0	-0.108	-0.041	32.299	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	241	LYS	1	0.825	0.912	33.251	8.094	8.094	0.000	0.000	0.000	0.000
239	A	242	GLN	-1	-0.935	-0.933	32.666	-9.236	-9.236	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:PHE)