FMO DATABASE

FMODB ID: VYV11

Calculation Name: 2HHM-A-Xray547

Preferred Name: Inositol-1(or 4)-monophosphatase 1

Target Type: SINGLE PROTEIN

Ligand Name: gadolinium atom

Ligand 3-letter code: GD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HHM

Chain ID: A

ChEMBL ID: CHEMBL1786

UniProt ID: P29218

Base Structure: X-ray

Registration Date: 2025-10-05

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	272
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3674419.262921
FMO2-HF: Nuclear repulsion	3567713.721025
FMO2-HF: Total energy	-106705.541895
FMO2-MP2: Total energy	-107007.231718

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:5:TRP)

Summations of interaction energy for fragment #1(A:5:TRP)

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.
-73.387	-55.954	13.432	-8.617	-22.248	-0.056

Interaction energy analysis for fragmet #1(A:5:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / q_NPA : 0.919

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	7	GLU	-1	-0.743	-0.827	3.694	-39.721	-37.682	-0.008	-0.765	-1.267	-0.001
4	A	8	CYS	0	-0.007	0.007	2.903	-1.048	0.447	3.474	-1.774	-3.195	-0.015
5	A	9	MET	0	-0.018	0.016	4.330	6.437	6.751	-0.001	-0.082	-0.231	0.000
61	A	65	HIS	0	0.011	0.024	3.204	-0.044	0.558	0.041	-0.150	-0.492	-0.001
81	A	85	PRO	0	-0.041	-0.018	2.769	-0.975	0.047	0.733	-0.380	-1.376	0.001
107	A	111	PHE	0	-0.053	-0.012	2.882	-5.457	-2.552	3.074	-1.066	-4.913	-0.002
109	A	113	VAL	0	0.012	0.001	2.393	-3.850	-2.341	2.325	-0.682	-3.152	0.002
114	A	118	GLU	-1	-0.863	-0.922	2.529	-58.906	-54.496	1.693	-2.467	-3.635	-0.030
115	A	119	PHE	0	-0.037	-0.051	2.530	-3.699	-2.537	0.595	-0.314	-1.443	-0.003
130	A	134	ARG	1	0.846	0.901	2.428	49.127	51.102	1.506	-0.937	-2.544	-0.007
6	A	10	ASP	-1	-0.810	-0.915	5.996	-30.862	-30.862	0.000	0.000	0.000	0.000
7	A	11	TYR	0	-0.050	-0.036	7.694	3.537	3.537	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.039	0.019	7.891	2.876	2.876	0.000	0.000	0.000	0.000
9	A	13	VAL	0	0.006	-0.005	9.677	2.664	2.664	0.000	0.000	0.000	0.000
10	A	14	THR	0	-0.064	-0.034	11.886	2.444	2.444	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.015	-0.002	11.562	1.547	1.547	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.012	0.009	13.510	1.366	1.366	0.000	0.000	0.000	0.000
13	A	17	ARG	1	0.938	0.966	15.236	17.759	17.759	0.000	0.000	0.000	0.000
14	A	18	GLN	0	0.013	0.010	17.352	0.697	0.697	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.018	0.004	17.845	0.830	0.830	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.038	-0.008	19.385	0.756	0.756	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.971	-0.980	21.193	-12.806	-12.806	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.017	-0.008	23.094	0.638	0.638	0.000	0.000	0.000	0.000
19	A	23	VAL	0	0.018	0.005	22.648	0.556	0.556	0.000	0.000	0.000	0.000
20	A	24	CYS	0	-0.028	-0.018	25.265	0.491	0.491	0.000	0.000	0.000	0.000
21	A	25	GLU	-1	-0.965	-0.978	27.168	-9.557	-9.557	0.000	0.000	0.000	0.000
22	A	26	ALA	0	0.016	0.002	28.313	0.390	0.390	0.000	0.000	0.000	0.000
23	A	27	ILE	0	-0.010	0.008	28.435	0.301	0.301	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.866	0.953	30.861	10.051	10.051	0.000	0.000	0.000	0.000
25	A	29	ASN	0	-0.001	0.014	33.081	0.468	0.468	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.943	-0.958	35.199	-7.877	-7.877	0.000	0.000	0.000	0.000
27	A	31	MET	0	-0.013	-0.003	31.525	-0.141	-0.141	0.000	0.000	0.000	0.000
28	A	32	ASN	0	-0.009	-0.006	33.782	0.099	0.099	0.000	0.000	0.000	0.000
29	A	33	VAL	0	0.001	-0.001	33.994	-0.253	-0.253	0.000	0.000	0.000	0.000
30	A	34	MET	0	-0.048	-0.017	32.783	0.265	0.265	0.000	0.000	0.000	0.000
31	A	35	LEU	0	-0.024	-0.008	33.540	-0.139	-0.139	0.000	0.000	0.000	0.000
32	A	36	LYS	1	0.782	0.876	26.449	11.260	11.260	0.000	0.000	0.000	0.000
33	A	37	SER	0	-0.073	-0.059	32.194	0.297	0.297	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.002	-0.017	34.171	0.323	0.323	0.000	0.000	0.000	0.000
35	A	39	PRO	0	0.014	-0.020	35.893	-0.126	-0.126	0.000	0.000	0.000	0.000
36	A	40	VAL	0	-0.059	-0.021	34.690	0.086	0.086	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.849	-0.873	30.077	-10.254	-10.254	0.000	0.000	0.000	0.000
38	A	42	LEU	0	0.013	0.003	30.884	0.210	0.210	0.000	0.000	0.000	0.000
39	A	43	VAL	0	0.020	0.019	27.412	-0.376	-0.376	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.005	-0.024	28.607	0.410	0.410	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.059	0.016	28.623	-0.326	-0.326	0.000	0.000	0.000	0.000
42	A	46	THR	0	-0.020	-0.011	25.553	-0.295	-0.295	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.741	-0.836	24.085	-11.840	-11.840	0.000	0.000	0.000	0.000
44	A	48	GLN	0	0.043	0.019	23.185	-0.488	-0.488	0.000	0.000	0.000	0.000
45	A	49	LYS	1	0.903	0.950	23.331	11.103	11.103	0.000	0.000	0.000	0.000
46	A	50	VAL	0	0.012	0.019	19.696	-0.512	-0.512	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.718	-0.838	18.409	-15.483	-15.483	0.000	0.000	0.000	0.000
48	A	52	LYS	1	0.952	0.984	18.233	12.970	12.970	0.000	0.000	0.000	0.000
49	A	53	MET	0	0.003	0.015	18.448	-0.383	-0.383	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.011	0.021	14.283	-0.847	-0.847	0.000	0.000	0.000	0.000
51	A	55	ILE	0	0.016	0.001	14.168	-1.160	-1.160	0.000	0.000	0.000	0.000
52	A	56	SER	0	-0.128	-0.075	14.416	-0.302	-0.302	0.000	0.000	0.000	0.000
53	A	57	SER	0	0.078	0.023	14.752	-0.430	-0.430	0.000	0.000	0.000	0.000
54	A	58	ILE	0	-0.038	-0.001	8.911	-1.386	-1.386	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.926	0.968	10.217	15.321	15.321	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.941	-0.963	11.781	-16.463	-16.463	0.000	0.000	0.000	0.000
57	A	61	LYS	1	0.814	0.911	8.303	32.044	32.044	0.000	0.000	0.000	0.000
58	A	62	TYR	0	-0.061	-0.077	5.884	-2.632	-2.632	0.000	0.000	0.000	0.000
59	A	63	PRO	0	0.028	0.007	7.939	0.327	0.327	0.000	0.000	0.000	0.000
60	A	64	SER	0	-0.040	-0.011	6.901	0.607	0.607	0.000	0.000	0.000	0.000
62	A	66	SER	0	0.019	0.015	7.876	1.655	1.655	0.000	0.000	0.000	0.000
63	A	67	PHE	0	0.000	-0.022	10.300	-1.473	-1.473	0.000	0.000	0.000	0.000
64	A	68	ILE	0	0.001	0.005	13.066	0.856	0.856	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.021	0.020	15.839	-0.676	-0.676	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.777	-0.864	18.104	-11.920	-11.920	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.805	-0.930	21.634	-11.174	-11.174	0.000	0.000	0.000	0.000
68	A	72	SER	0	-0.103	-0.078	19.497	0.372	0.372	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.030	-0.010	20.100	0.296	0.296	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.036	-0.011	22.657	0.491	0.491	0.000	0.000	0.000	0.000
71	A	75	ALA	0	-0.067	-0.027	24.296	0.478	0.478	0.000	0.000	0.000	0.000
72	A	76	GLY	0	-0.028	-0.011	25.147	0.292	0.292	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.967	-0.974	19.659	-13.828	-13.828	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.949	0.960	20.448	11.667	11.667	0.000	0.000	0.000	0.000
75	A	79	SER	0	0.005	-0.009	18.332	-0.593	-0.593	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.030	-0.010	16.583	-0.124	-0.124	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.005	0.005	10.867	-0.730	-0.730	0.000	0.000	0.000	0.000
78	A	82	THR	0	-0.025	-0.023	11.199	0.317	0.317	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.870	-0.950	8.269	-22.473	-22.473	0.000	0.000	0.000	0.000
80	A	84	ASN	0	-0.031	-0.024	6.551	-4.157	-4.157	0.000	0.000	0.000	0.000
82	A	86	THR	0	-0.004	-0.001	5.434	2.494	2.494	0.000	0.000	0.000	0.000
83	A	87	TRP	0	-0.058	-0.043	5.944	-1.792	-1.792	0.000	0.000	0.000	0.000
84	A	88	ILE	0	0.003	-0.002	10.214	1.719	1.719	0.000	0.000	0.000	0.000
85	A	89	ILE	0	-0.039	-0.032	12.596	-0.876	-0.876	0.000	0.000	0.000	0.000
86	A	90	ASP	-1	-0.754	-0.888	15.057	-13.259	-13.259	0.000	0.000	0.000	0.000
87	A	91	PRO	0	-0.085	-0.038	17.979	-0.521	-0.521	0.000	0.000	0.000	0.000
88	A	92	ILE	0	-0.047	-0.043	19.771	0.036	0.036	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.723	-0.819	19.889	-13.013	-13.013	0.000	0.000	0.000	0.000
90	A	94	GLY	0	0.063	0.023	21.871	0.166	0.166	0.000	0.000	0.000	0.000
91	A	95	THR	0	0.021	-0.002	25.457	0.324	0.324	0.000	0.000	0.000	0.000
92	A	96	THR	0	-0.024	-0.027	27.175	0.262	0.262	0.000	0.000	0.000	0.000
93	A	97	ASN	0	-0.040	-0.033	27.839	0.616	0.616	0.000	0.000	0.000	0.000
94	A	98	PHE	0	0.000	-0.006	27.250	0.215	0.215	0.000	0.000	0.000	0.000
95	A	99	VAL	0	-0.011	-0.010	29.343	0.255	0.255	0.000	0.000	0.000	0.000
96	A	100	HIS	0	-0.055	-0.027	32.584	0.361	0.361	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.809	0.879	32.136	8.936	8.936	0.000	0.000	0.000	0.000
98	A	102	PHE	0	-0.005	0.012	30.443	0.094	0.094	0.000	0.000	0.000	0.000
99	A	103	PRO	0	-0.019	-0.015	29.827	-0.307	-0.307	0.000	0.000	0.000	0.000
100	A	104	PHE	0	-0.044	-0.019	26.352	-0.216	-0.216	0.000	0.000	0.000	0.000
101	A	105	VAL	0	0.037	0.022	24.430	0.131	0.131	0.000	0.000	0.000	0.000
102	A	106	ALA	0	-0.019	-0.018	19.072	-0.195	-0.195	0.000	0.000	0.000	0.000
103	A	107	VAL	0	-0.003	0.023	15.731	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	108	SER	0	-0.032	-0.009	15.276	-1.144	-1.144	0.000	0.000	0.000	0.000
105	A	109	ILE	0	0.019	-0.006	9.587	-0.237	-0.237	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.048	0.024	9.591	-0.906	-0.906	0.000	0.000	0.000	0.000
108	A	112	ALA	0	0.036	0.003	6.656	-1.414	-1.414	0.000	0.000	0.000	0.000
110	A	114	ASN	0	-0.043	-0.030	5.256	1.035	1.035	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.980	0.990	7.605	18.898	18.898	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.929	0.983	7.598	29.594	29.594	0.000	0.000	0.000	0.000
113	A	117	ILE	0	0.020	0.019	7.413	-2.695	-2.695	0.000	0.000	0.000	0.000
116	A	120	GLY	0	0.024	0.027	6.080	0.814	0.814	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.049	-0.033	8.936	-0.280	-0.280	0.000	0.000	0.000	0.000
118	A	122	VAL	0	0.040	0.021	11.541	0.500	0.500	0.000	0.000	0.000	0.000
119	A	123	TYR	0	0.000	0.000	15.325	0.424	0.424	0.000	0.000	0.000	0.000
120	A	124	SER	0	0.000	-0.025	17.532	0.452	0.452	0.000	0.000	0.000	0.000
121	A	125	CYS	0	-0.032	-0.001	21.085	0.038	0.038	0.000	0.000	0.000	0.000
122	A	126	VAL	0	0.017	0.003	22.743	0.168	0.168	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.799	-0.860	24.064	-11.758	-11.758	0.000	0.000	0.000	0.000
124	A	128	GLY	0	0.008	0.021	23.018	0.080	0.080	0.000	0.000	0.000	0.000
125	A	129	LYS	1	0.816	0.906	20.915	11.529	11.529	0.000	0.000	0.000	0.000
126	A	130	MET	0	-0.054	-0.011	14.784	-0.578	-0.578	0.000	0.000	0.000	0.000
127	A	131	TYR	0	0.055	0.024	16.059	-0.171	-0.171	0.000	0.000	0.000	0.000
128	A	132	THR	0	-0.032	-0.027	10.943	-1.202	-1.202	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.036	0.026	10.344	1.358	1.358	0.000	0.000	0.000	0.000
131	A	135	LYS	1	0.876	0.939	6.225	25.823	25.823	0.000	0.000	0.000	0.000
132	A	136	GLY	0	-0.010	0.003	7.521	-1.885	-1.885	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.820	0.900	7.823	28.910	28.910	0.000	0.000	0.000	0.000
134	A	138	GLY	0	-0.027	-0.011	10.866	1.387	1.387	0.000	0.000	0.000	0.000
135	A	139	ALA	0	0.009	0.009	12.268	-1.599	-1.599	0.000	0.000	0.000	0.000
136	A	140	PHE	0	-0.031	-0.025	12.617	1.058	1.058	0.000	0.000	0.000	0.000
137	A	141	CYS	0	0.016	0.010	15.873	-0.284	-0.284	0.000	0.000	0.000	0.000
138	A	142	ASN	0	-0.022	-0.015	17.877	-0.107	-0.107	0.000	0.000	0.000	0.000
139	A	143	GLY	0	0.006	0.009	17.080	0.501	0.501	0.000	0.000	0.000	0.000
140	A	144	GLN	0	-0.006	0.008	18.111	0.024	0.024	0.000	0.000	0.000	0.000
141	A	145	LYS	1	0.887	0.946	15.165	17.771	17.771	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.046	-0.018	17.522	0.743	0.743	0.000	0.000	0.000	0.000
143	A	147	GLN	0	-0.046	-0.025	19.414	-0.277	-0.277	0.000	0.000	0.000	0.000
144	A	148	VAL	0	-0.004	0.022	20.674	0.377	0.377	0.000	0.000	0.000	0.000
145	A	149	SER	0	0.009	-0.032	23.325	0.120	0.120	0.000	0.000	0.000	0.000
146	A	150	GLN	0	-0.029	-0.035	26.725	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	151	GLN	0	0.005	0.021	28.929	0.277	0.277	0.000	0.000	0.000	0.000
148	A	152	GLU	-1	-0.874	-0.941	29.826	-10.036	-10.036	0.000	0.000	0.000	0.000
149	A	153	ASP	-1	-0.826	-0.872	31.947	-7.809	-7.809	0.000	0.000	0.000	0.000
150	A	154	ILE	0	0.033	0.005	32.814	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	155	THR	0	-0.053	-0.041	35.160	0.046	0.046	0.000	0.000	0.000	0.000
152	A	156	LYS	1	0.788	0.877	36.758	7.850	7.850	0.000	0.000	0.000	0.000
153	A	157	SER	0	-0.017	-0.005	32.165	-0.225	-0.225	0.000	0.000	0.000	0.000
154	A	158	LEU	0	-0.034	-0.021	32.015	0.317	0.317	0.000	0.000	0.000	0.000
155	A	159	LEU	0	0.010	0.003	30.196	-0.364	-0.364	0.000	0.000	0.000	0.000
156	A	160	VAL	0	-0.019	-0.015	26.021	0.213	0.213	0.000	0.000	0.000	0.000
157	A	161	THR	0	-0.027	-0.040	28.489	-0.107	-0.107	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.719	-0.826	27.859	-10.051	-10.051	0.000	0.000	0.000	0.000
159	A	163	LEU	0	-0.017	-0.019	30.555	0.115	0.115	0.000	0.000	0.000	0.000
160	A	164	GLY	0	0.064	0.052	30.244	0.134	0.134	0.000	0.000	0.000	0.000
161	A	165	SER	0	0.022	0.011	30.068	0.284	0.284	0.000	0.000	0.000	0.000
162	A	166	SER	0	0.020	0.013	32.282	0.309	0.309	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.909	0.923	34.610	8.641	8.641	0.000	0.000	0.000	0.000
164	A	168	THR	0	0.021	0.024	38.185	0.252	0.252	0.000	0.000	0.000	0.000
165	A	169	PRO	0	0.013	-0.001	39.934	-0.087	-0.087	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.932	-0.964	40.618	-7.433	-7.433	0.000	0.000	0.000	0.000
167	A	171	THR	0	0.050	0.010	35.031	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	172	VAL	0	0.034	0.018	37.364	-0.112	-0.112	0.000	0.000	0.000	0.000
169	A	173	ARG	1	0.902	0.962	38.620	6.912	6.912	0.000	0.000	0.000	0.000
170	A	174	MET	0	0.043	0.019	36.815	0.106	0.106	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.007	0.006	33.824	-0.059	-0.059	0.000	0.000	0.000	0.000
172	A	176	LEU	0	0.004	-0.006	36.233	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	177	SER	0	0.020	0.019	39.157	0.038	0.038	0.000	0.000	0.000	0.000
174	A	178	ASN	0	0.009	-0.011	34.790	0.166	0.166	0.000	0.000	0.000	0.000
175	A	179	MET	0	0.002	0.006	34.276	0.006	0.006	0.000	0.000	0.000	0.000
176	A	180	GLU	-1	-0.966	-0.975	37.289	-6.979	-6.979	0.000	0.000	0.000	0.000
177	A	181	LYS	1	0.864	0.926	38.516	7.817	7.817	0.000	0.000	0.000	0.000
178	A	182	LEU	0	0.010	0.006	33.175	0.020	0.020	0.000	0.000	0.000	0.000
179	A	183	PHE	0	-0.030	-0.021	37.385	0.038	0.038	0.000	0.000	0.000	0.000
180	A	184	CYS	0	-0.053	-0.032	39.701	0.161	0.161	0.000	0.000	0.000	0.000
181	A	185	ILE	0	-0.071	0.008	36.766	0.121	0.121	0.000	0.000	0.000	0.000
182	A	186	PRO	0	-0.034	-0.021	40.905	0.129	0.129	0.000	0.000	0.000	0.000
183	A	187	VAL	0	-0.002	-0.006	35.520	-0.134	-0.134	0.000	0.000	0.000	0.000
184	A	188	HIS	0	0.000	0.003	36.378	0.260	0.260	0.000	0.000	0.000	0.000
185	A	189	GLY	0	-0.043	-0.026	36.533	0.139	0.139	0.000	0.000	0.000	0.000
186	A	190	ILE	0	0.015	0.019	33.061	-0.227	-0.227	0.000	0.000	0.000	0.000
187	A	191	ARG	1	0.869	0.933	31.263	8.853	8.853	0.000	0.000	0.000	0.000
188	A	192	SER	0	0.013	-0.011	30.467	-0.062	-0.062	0.000	0.000	0.000	0.000
189	A	193	VAL	0	-0.046	-0.021	27.172	0.237	0.237	0.000	0.000	0.000	0.000
190	A	194	GLY	0	0.024	0.018	28.757	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	195	THR	0	-0.074	-0.071	22.464	-0.172	-0.172	0.000	0.000	0.000	0.000
192	A	196	ALA	0	0.057	0.041	21.733	0.100	0.100	0.000	0.000	0.000	0.000
193	A	197	ALA	0	0.026	0.004	17.903	-0.284	-0.284	0.000	0.000	0.000	0.000
194	A	198	VAL	0	0.026	0.007	19.606	-0.392	-0.392	0.000	0.000	0.000	0.000
195	A	199	ASN	0	-0.031	-0.021	21.975	0.230	0.230	0.000	0.000	0.000	0.000
196	A	200	MET	0	-0.024	0.000	17.830	0.014	0.014	0.000	0.000	0.000	0.000
197	A	201	CYS	0	-0.035	-0.028	17.918	-0.569	-0.569	0.000	0.000	0.000	0.000
198	A	202	LEU	0	0.004	0.004	19.955	0.082	0.082	0.000	0.000	0.000	0.000
199	A	203	VAL	0	-0.022	0.011	22.342	0.192	0.192	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.012	-0.007	18.326	0.013	0.013	0.000	0.000	0.000	0.000
201	A	205	THR	0	-0.109	-0.072	20.378	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	206	GLY	0	0.020	0.015	22.835	0.354	0.354	0.000	0.000	0.000	0.000
203	A	207	GLY	0	-0.038	-0.011	25.653	0.453	0.453	0.000	0.000	0.000	0.000
204	A	208	ALA	0	-0.028	-0.019	26.799	0.410	0.410	0.000	0.000	0.000	0.000
205	A	209	ASP	-1	-0.781	-0.852	26.601	-10.345	-10.345	0.000	0.000	0.000	0.000
206	A	210	ALA	0	-0.019	-0.022	25.804	-0.346	-0.346	0.000	0.000	0.000	0.000
207	A	211	TYR	0	-0.032	-0.035	22.424	0.146	0.146	0.000	0.000	0.000	0.000
208	A	212	TYR	0	0.015	0.000	25.609	-0.165	-0.165	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.818	-0.878	25.849	-10.875	-10.875	0.000	0.000	0.000	0.000
210	A	214	MET	0	-0.057	-0.016	26.721	-0.223	-0.223	0.000	0.000	0.000	0.000
211	A	215	GLY	0	0.003	0.008	27.404	0.375	0.375	0.000	0.000	0.000	0.000
212	A	216	ILE	0	-0.027	0.025	21.765	0.011	0.011	0.000	0.000	0.000	0.000
213	A	217	HIS	1	0.864	0.906	21.477	12.494	12.494	0.000	0.000	0.000	0.000
214	A	218	CYS	0	-0.001	-0.003	16.896	-0.403	-0.403	0.000	0.000	0.000	0.000
215	A	219	TRP	0	-0.013	-0.033	16.342	-1.197	-1.197	0.000	0.000	0.000	0.000
216	A	220	ASP	-1	-0.761	-0.871	17.018	-13.791	-13.791	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.015	-0.019	17.357	-0.129	-0.129	0.000	0.000	0.000	0.000
218	A	222	ALA	0	-0.037	-0.008	12.578	-0.740	-0.740	0.000	0.000	0.000	0.000
219	A	223	GLY	0	-0.002	0.001	11.806	-1.498	-1.498	0.000	0.000	0.000	0.000
220	A	224	ALA	0	0.055	0.005	12.626	-0.848	-0.848	0.000	0.000	0.000	0.000
221	A	225	GLY	0	0.021	0.000	14.938	0.225	0.225	0.000	0.000	0.000	0.000
222	A	226	ILE	0	-0.052	-0.020	8.179	0.179	0.179	0.000	0.000	0.000	0.000
223	A	227	ILE	0	0.021	-0.002	12.415	0.073	0.073	0.000	0.000	0.000	0.000
224	A	228	VAL	0	0.049	0.033	14.248	0.584	0.584	0.000	0.000	0.000	0.000
225	A	229	THR	0	-0.064	-0.028	13.362	-0.197	-0.197	0.000	0.000	0.000	0.000
226	A	230	GLU	-1	-0.803	-0.896	10.893	-23.404	-23.404	0.000	0.000	0.000	0.000
227	A	231	ALA	0	0.011	0.021	14.253	0.029	0.029	0.000	0.000	0.000	0.000
228	A	232	GLY	0	-0.023	-0.016	17.180	0.859	0.859	0.000	0.000	0.000	0.000
229	A	233	GLY	0	0.033	0.032	18.678	0.624	0.624	0.000	0.000	0.000	0.000
230	A	234	VAL	0	-0.091	-0.054	18.510	-0.670	-0.670	0.000	0.000	0.000	0.000
231	A	235	LEU	0	-0.009	0.002	15.752	0.131	0.131	0.000	0.000	0.000	0.000
232	A	236	MET	0	-0.065	-0.026	19.584	0.179	0.179	0.000	0.000	0.000	0.000
233	A	237	ASP	-1	-0.696	-0.807	22.306	-11.531	-11.531	0.000	0.000	0.000	0.000
234	A	238	VAL	0	0.028	0.001	24.215	0.247	0.247	0.000	0.000	0.000	0.000
235	A	239	THR	0	-0.074	-0.049	26.413	0.329	0.329	0.000	0.000	0.000	0.000
236	A	240	GLY	0	0.016	0.013	27.443	0.283	0.283	0.000	0.000	0.000	0.000
237	A	241	GLY	0	-0.026	-0.002	25.022	-0.119	-0.119	0.000	0.000	0.000	0.000
238	A	242	PRO	0	-0.022	-0.026	19.497	-0.224	-0.224	0.000	0.000	0.000	0.000
239	A	243	PHE	0	-0.003	-0.004	16.162	0.034	0.034	0.000	0.000	0.000	0.000
240	A	244	ASP	-1	-0.794	-0.875	17.909	-14.776	-14.776	0.000	0.000	0.000	0.000
241	A	245	LEU	0	-0.034	-0.013	13.732	0.324	0.324	0.000	0.000	0.000	0.000
242	A	246	MET	0	0.043	0.023	16.031	0.006	0.006	0.000	0.000	0.000	0.000
243	A	247	SER	0	-0.021	-0.026	20.211	0.788	0.788	0.000	0.000	0.000	0.000
244	A	248	ARG	1	0.814	0.900	22.832	11.972	11.972	0.000	0.000	0.000	0.000
245	A	249	ARG	1	0.802	0.870	24.004	11.434	11.434	0.000	0.000	0.000	0.000
246	A	250	VAL	0	-0.002	0.002	20.859	-0.564	-0.564	0.000	0.000	0.000	0.000
247	A	251	ILE	0	-0.008	0.005	23.357	0.568	0.568	0.000	0.000	0.000	0.000
248	A	252	ALA	0	-0.017	-0.015	20.551	-0.603	-0.603	0.000	0.000	0.000	0.000
249	A	253	ALA	0	0.011	0.006	22.141	0.409	0.409	0.000	0.000	0.000	0.000
250	A	254	ASN	0	0.027	0.000	22.216	-0.666	-0.666	0.000	0.000	0.000	0.000
251	A	255	ASN	0	0.016	0.001	23.430	-0.136	-0.136	0.000	0.000	0.000	0.000
252	A	256	ARG	1	0.886	0.923	22.036	11.956	11.956	0.000	0.000	0.000	0.000
253	A	257	ILE	0	0.050	0.039	25.702	0.168	0.168	0.000	0.000	0.000	0.000
254	A	258	LEU	0	0.019	0.007	28.183	0.311	0.311	0.000	0.000	0.000	0.000
255	A	259	ALA	0	-0.008	-0.004	25.354	0.168	0.168	0.000	0.000	0.000	0.000
256	A	260	GLU	-1	-0.824	-0.914	27.417	-10.326	-10.326	0.000	0.000	0.000	0.000
257	A	261	ARG	1	0.797	0.893	29.566	8.472	8.472	0.000	0.000	0.000	0.000
258	A	262	ILE	0	0.022	0.003	28.985	0.255	0.255	0.000	0.000	0.000	0.000
259	A	263	ALA	0	0.007	-0.005	28.935	0.210	0.210	0.000	0.000	0.000	0.000
260	A	264	LYS	1	0.836	0.922	30.993	8.160	8.160	0.000	0.000	0.000	0.000
261	A	265	GLU	-1	-0.788	-0.864	34.346	-7.668	-7.668	0.000	0.000	0.000	0.000
262	A	266	ILE	0	-0.043	-0.006	30.680	0.249	0.249	0.000	0.000	0.000	0.000
263	A	267	GLN	0	-0.007	-0.009	34.483	0.026	0.026	0.000	0.000	0.000	0.000
264	A	268	VAL	0	0.026	0.001	30.716	-0.083	-0.083	0.000	0.000	0.000	0.000
265	A	269	ILE	0	-0.006	-0.005	32.282	0.278	0.278	0.000	0.000	0.000	0.000
266	A	270	PRO	0	-0.022	-0.009	31.528	-0.319	-0.319	0.000	0.000	0.000	0.000
267	A	271	LEU	0	-0.032	-0.031	28.579	0.109	0.109	0.000	0.000	0.000	0.000
268	A	272	GLN	0	-0.047	-0.013	28.099	0.255	0.255	0.000	0.000	0.000	0.000
269	A	273	ARG	1	0.723	0.815	20.636	12.700	12.700	0.000	0.000	0.000	0.000
270	A	274	ASP	-1	-0.740	-0.863	21.282	-13.154	-13.154	0.000	0.000	0.000	0.000
271	A	275	ASP	-1	-0.882	-0.908	19.793	-13.843	-13.843	0.000	0.000	0.000	0.000
272	A	276	GLU	-2	-1.797	-1.876	21.844	-21.615	-21.615	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:TRP)