FMO DATABASE

FMODB ID: 9Q2M2

Calculation Name: 1E58-A-Xray547

Preferred Name:

Target Type:

Ligand Name: n1-phosphonohistidine

Ligand 3-letter code: NEP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1E58

Chain ID: A

ChEMBL ID:

UniProt ID: P62707

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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3380951.457738
FMO2-HF: Nuclear repulsion	3283760.09705
FMO2-HF: Total energy	-97191.360688
FMO2-MP2: Total energy	-97482.02427

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:ALA)

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

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.
-179.634	-185.881	25.247	-11.741	-7.258	-0.132

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.744 / q_NPA : 0.845

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	THR	0	0.027	0.031	3.811	2.348	3.498	0.006	-0.440	-0.715	0.000
219	A	219	GLU	-1	-0.789	-0.880	1.790	-143.914	-151.400	25.242	-11.291	-6.465	-0.132
220	A	220	ASN	0	-0.061	-0.019	4.785	4.677	4.766	-0.001	-0.010	-0.078	0.000
4	A	4	LYS	1	0.869	0.926	5.810	30.624	30.624	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.021	-0.003	8.929	0.400	0.400	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.002	0.006	12.404	0.383	0.383	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.009	0.009	15.726	0.540	0.540	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.024	0.008	19.134	0.176	0.176	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.877	0.939	22.300	10.738	10.738	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.021	-0.029	25.911	0.042	0.042	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.064	0.027	28.670	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.839	-0.890	30.555	-8.320	-8.320	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.019	0.007	34.028	0.163	0.163	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.004	-0.011	36.196	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	15	TRP	0	0.024	0.005	39.388	0.115	0.115	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.053	-0.015	34.943	-0.211	-0.211	0.000	0.000	0.000	0.000
17	A	17	LYS	1	1.009	1.011	38.500	7.495	7.495	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.846	-0.918	40.800	-7.005	-7.005	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.014	-0.006	41.740	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.860	0.924	41.982	7.110	7.110	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.033	-0.008	40.675	-0.319	-0.319	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.034	-0.016	37.246	0.085	0.085	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.035	0.021	36.376	0.109	0.109	0.000	0.000	0.000	0.000
24	A	24	TRP	0	-0.004	-0.014	34.437	-0.165	-0.165	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.028	0.035	37.180	0.051	0.051	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.740	-0.854	36.145	-8.964	-8.964	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.030	-0.016	37.565	0.090	0.090	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.771	-0.881	35.329	-9.159	-9.159	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.068	-0.036	31.171	0.070	0.070	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.041	-0.039	35.475	0.184	0.184	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.888	-0.950	36.326	-7.841	-7.841	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.879	0.943	34.761	8.547	8.547	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.027	0.006	32.880	-0.280	-0.280	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.007	-0.015	31.588	-0.387	-0.387	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.008	-0.010	31.435	-0.230	-0.230	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.780	-0.873	29.496	-10.065	-10.065	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.005	0.005	27.214	-0.419	-0.419	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.943	0.977	26.465	9.101	9.101	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.032	0.000	26.915	-0.206	-0.206	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.000	-0.004	23.394	-0.379	-0.379	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.025	0.006	22.128	-0.626	-0.626	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.827	0.910	22.115	10.104	10.104	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.042	0.029	20.629	-0.345	-0.345	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.025	-0.017	16.822	-0.737	-0.737	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.971	0.990	17.492	12.206	12.206	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-1.024	-1.010	18.876	-12.418	-12.418	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.951	-0.981	16.102	-16.145	-16.145	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.036	-0.011	14.586	-1.245	-1.245	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.050	-0.026	12.298	-1.930	-1.930	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.013	0.006	13.405	0.823	0.823	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.061	-0.043	12.894	-1.562	-1.562	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.740	-0.829	11.604	-22.566	-22.566	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.010	-0.006	14.948	1.188	1.188	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.025	0.010	16.781	-0.604	-0.604	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.020	0.023	17.596	0.211	0.211	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.039	-0.030	21.555	0.230	0.230	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.009	0.033	24.935	0.213	0.213	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.011	0.000	28.324	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.016	-0.001	31.192	0.390	0.390	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.853	0.911	31.571	8.001	8.001	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.853	0.945	32.031	9.125	9.125	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.006	0.007	27.561	-0.182	-0.182	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.012	0.019	27.584	-0.316	-0.316	0.000	0.000	0.000	0.000
64	A	64	HIS	1	0.850	0.898	28.366	9.095	9.095	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.013	0.009	25.759	0.086	0.086	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.029	0.013	21.724	-0.161	-0.161	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.004	-0.012	24.857	0.044	0.044	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.005	-0.015	26.928	0.107	0.107	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.003	-0.007	21.423	-0.053	-0.053	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.015	-0.011	20.635	-0.335	-0.335	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.912	-0.955	23.550	-10.736	-10.736	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.887	-0.931	24.834	-10.624	-10.624	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.050	-0.028	18.580	-0.226	-0.226	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.959	-0.959	21.317	-12.336	-12.336	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.014	-0.018	16.862	-0.873	-0.873	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.021	0.007	22.007	-0.144	-0.144	0.000	0.000	0.000	0.000
77	A	77	TRP	0	-0.028	-0.012	17.883	0.054	0.054	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.033	0.003	17.358	-0.144	-0.144	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.012	-0.005	19.424	0.613	0.613	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.009	-0.006	20.904	-0.398	-0.398	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.835	-0.891	22.700	-13.244	-13.244	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.901	0.938	24.368	11.038	11.038	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.013	0.009	26.181	0.516	0.516	0.000	0.000	0.000	0.000
84	A	84	TRP	0	0.059	0.013	28.090	-0.190	-0.190	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.943	0.996	26.839	11.743	11.743	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.036	0.026	22.954	-0.141	-0.141	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.027	0.004	27.233	-0.274	-0.274	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.790	-0.876	30.459	-10.378	-10.378	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.849	0.934	32.128	8.914	8.914	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.003	-0.010	34.328	0.144	0.144	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.002	-0.041	37.306	0.019	0.019	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.064	0.035	40.353	0.173	0.173	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.031	-0.022	43.263	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.001	0.011	43.439	0.125	0.125	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.018	0.017	39.800	-0.246	-0.246	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.049	0.027	43.696	0.149	0.149	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.017	0.024	45.557	0.107	0.107	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.070	0.029	45.375	-0.182	-0.182	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.878	0.935	39.684	8.079	8.079	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.015	0.022	45.532	0.032	0.032	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.901	-0.956	48.228	-6.203	-6.203	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.044	-0.032	47.136	0.115	0.115	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.031	-0.028	47.225	0.042	0.042	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.972	-0.978	49.228	-5.821	-5.821	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.912	0.959	52.713	6.034	6.034	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.012	-0.011	50.266	0.046	0.046	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.047	0.040	51.328	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.786	-0.898	47.236	-6.971	-6.971	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.867	-0.937	44.144	-7.606	-7.606	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.013	0.020	45.367	-0.065	-0.065	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.002	0.008	43.704	-0.167	-0.167	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.901	0.952	41.687	7.224	7.224	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.011	-0.008	40.699	-0.345	-0.345	0.000	0.000	0.000	0.000
114	A	114	TRP	0	0.038	0.014	40.775	-0.184	-0.184	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.753	0.864	37.631	7.988	7.988	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.780	0.865	32.581	9.458	9.458	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.053	0.050	36.305	-0.192	-0.192	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.042	0.021	30.221	-0.105	-0.105	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.034	-0.003	35.020	-0.157	-0.157	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.052	-0.012	37.139	0.188	0.188	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.014	0.011	39.000	-0.201	-0.201	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.058	-0.026	39.986	0.197	0.197	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.017	0.021	43.155	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.898	-0.949	44.841	-7.252	-7.252	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.071	-0.009	43.949	0.129	0.129	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.018	-0.016	47.142	-0.053	-0.053	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.816	0.874	46.604	6.741	6.741	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.872	-0.915	48.550	-6.241	-6.241	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.764	-0.842	48.365	-6.670	-6.670	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.898	-0.959	48.263	-6.432	-6.432	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.693	0.795	44.464	6.686	6.686	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.007	-0.004	43.199	-0.208	-0.208	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.030	-0.027	39.301	0.021	0.021	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.001	0.001	41.423	-0.100	-0.100	0.000	0.000	0.000	0.000
135	A	135	HIS	0	-0.014	0.013	43.368	0.043	0.043	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.843	-0.886	39.699	-8.073	-8.073	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.029	0.004	40.900	-0.139	-0.139	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.693	0.811	35.411	8.437	8.437	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.010	-0.012	34.623	-0.491	-0.491	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.021	0.014	38.033	0.030	0.030	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.896	0.942	34.617	9.197	9.197	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.022	0.017	34.600	-0.139	-0.139	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.021	-0.036	37.511	0.299	0.299	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.803	-0.906	39.705	-7.098	-7.098	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.901	0.953	37.575	8.050	8.050	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.822	-0.894	33.976	-9.434	-9.434	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.029	-0.001	36.710	-0.169	-0.169	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.030	-0.002	37.232	0.207	0.207	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.021	0.011	39.901	0.092	0.092	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.005	-0.033	40.979	0.025	0.025	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.735	-0.818	34.340	-9.685	-9.685	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.057	0.024	36.026	0.061	0.061	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.024	-0.001	29.172	-0.203	-0.203	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.014	0.012	31.011	-0.372	-0.372	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.036	0.020	31.402	-0.243	-0.243	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.060	-0.038	28.887	-0.125	-0.125	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.002	-0.012	26.356	-0.459	-0.459	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.886	-0.939	27.108	-10.766	-10.766	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.668	0.799	28.607	10.398	10.398	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.047	-0.025	23.287	-0.337	-0.337	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.008	0.002	22.386	-0.639	-0.639	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.010	0.014	22.233	-0.694	-0.694	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.009	-0.041	22.803	-0.425	-0.425	0.000	0.000	0.000	0.000
164	A	164	TRP	0	0.032	0.001	14.158	-0.646	-0.646	0.000	0.000	0.000	0.000
165	A	165	ASN	0	0.007	-0.018	18.253	-1.793	-1.793	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.934	-0.966	19.097	-12.939	-12.939	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.099	-0.049	19.654	0.270	0.270	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.011	0.007	16.332	-0.765	-0.765	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.007	0.005	12.039	-1.441	-1.441	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.021	-0.018	13.038	-1.990	-1.990	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.872	0.930	13.676	16.479	16.479	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.016	0.015	10.485	-0.449	-0.449	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.896	0.956	8.998	22.568	22.568	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.072	-0.042	9.363	-1.382	-1.382	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.004	0.002	7.601	-0.640	-0.640	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.888	-0.915	8.516	-19.654	-19.654	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.807	0.866	8.765	22.733	22.733	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.013	0.002	11.046	2.199	2.199	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.001	0.008	14.142	-0.410	-0.410	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.007	-0.009	17.050	0.642	0.642	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.026	0.022	19.982	0.169	0.169	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.004	-0.005	23.402	0.476	0.476	0.000	0.000	0.000	0.000
183	A	183	HIS	0	-0.017	-0.026	25.941	0.455	0.455	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.004	0.014	27.486	-0.369	-0.369	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.042	-0.052	28.773	-0.239	-0.239	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.018	-0.002	26.642	-0.260	-0.260	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.008	0.008	21.985	-0.497	-0.497	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.844	0.909	23.866	10.239	10.239	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.016	0.009	25.695	-0.146	-0.146	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.015	0.012	18.458	-0.148	-0.148	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.015	-0.002	20.851	-0.538	-0.538	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.864	0.927	21.754	11.387	11.387	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.031	-0.006	19.184	-0.168	-0.168	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.038	-0.016	15.597	-0.639	-0.639	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.776	-0.856	17.772	-17.872	-17.872	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.090	-0.037	18.646	0.284	0.284	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.002	0.029	22.453	0.603	0.603	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.006	-0.028	25.568	0.048	0.048	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.937	-0.985	29.179	-9.743	-9.743	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.842	-0.924	32.032	-9.696	-9.696	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.847	-0.909	27.467	-11.938	-11.938	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.016	-0.010	26.179	-0.093	-0.093	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.056	-0.003	29.418	0.085	0.085	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.868	-0.921	31.350	-9.139	-9.139	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.035	0.002	24.907	0.020	0.020	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.031	-0.022	29.122	0.293	0.293	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.048	0.032	23.914	-0.215	-0.215	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.034	0.010	25.904	0.390	0.390	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.086	-0.064	27.091	-0.294	-0.294	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.006	0.008	26.498	0.121	0.121	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.002	0.014	22.800	-0.070	-0.070	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.007	-0.001	19.207	-0.206	-0.206	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.010	-0.005	18.349	0.083	0.083	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.006	0.014	12.500	-0.595	-0.595	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.001	-0.041	13.251	0.826	0.826	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.806	-0.871	8.631	-29.558	-29.558	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.019	0.000	8.272	3.387	3.387	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.787	-0.913	5.963	-41.237	-41.237	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.038	-0.027	6.380	4.632	4.632	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.939	0.973	9.484	26.774	26.774	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.007	0.000	10.417	-2.845	-2.845	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.069	-0.026	7.311	1.296	1.296	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.828	0.893	11.117	26.894	26.894	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.861	0.914	13.711	17.327	17.327	0.000	0.000	0.000	0.000
227	A	227	TYR	0	-0.043	-0.053	11.249	0.853	0.853	0.000	0.000	0.000	0.000
228	A	228	TYR	0	0.020	0.004	17.472	-0.388	-0.388	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.017	0.024	15.790	-0.314	-0.314	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.055	0.020	19.845	0.537	0.537	0.000	0.000	0.000	0.000
231	A	231	ASN	0	-0.035	-0.020	23.190	-0.230	-0.230	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.057	0.018	24.871	0.085	0.085	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.880	-0.929	26.280	-9.969	-9.969	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.940	-0.972	29.326	-9.843	-9.843	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.042	-0.024	23.832	0.152	0.152	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.010	-0.006	27.904	0.008	0.008	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.002	0.002	29.351	0.203	0.203	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.741	0.863	29.648	10.479	10.479	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.008	0.004	28.381	-0.048	-0.048	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.023	0.024	30.472	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.002	-0.002	33.985	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.018	0.001	36.082	0.225	0.225	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.068	0.038	38.758	-0.041	-0.041	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.048	-0.041	42.036	-0.294	-0.294	0.000	0.000	0.000	0.000
245	A	245	GLN	0	0.026	-0.012	44.160	-0.136	-0.136	0.000	0.000	0.000	0.000
246	A	246	GLY	0	-0.017	0.000	42.994	0.085	0.085	0.000	0.000	0.000	0.000
247	A	247	LYS	0	0.026	0.024	37.436	0.453	0.453	0.000	0.000	0.000	0.000

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