FMO DATABASE

FMODB ID: ZZGLN

Calculation Name: 3E5U-C-Xray547

Preferred Name:

Target Type:

Ligand Name: (3-chloro-4-hydroxyphenyl)acetic acid | phosphate ion

Ligand 3-letter code: 3C4 | PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3E5U

Chain ID: C

ChEMBL ID:

UniProt ID: B8FW11

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	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2609052.05054
FMO2-HF: Nuclear repulsion	2520762.288773
FMO2-HF: Total energy	-88289.761767
FMO2-MP2: Total energy	-88545.180102

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:9:ASP)

Summations of interaction energy for fragment #1(A:9:ASP)

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.
-28.033	-29.211	14.497	-6.482	-6.839	0.052

Interaction energy analysis for fragmet #1(A:9:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.005

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	11	CYS	0	-0.002	0.013	3.510	-3.530	-1.352	0.003	-1.068	-1.113	0.002
12	A	20	PHE	0	-0.045	-0.017	2.670	-0.474	0.297	0.086	-0.258	-0.600	-0.003
117	A	125	GLU	-1	-0.818	-0.903	4.981	4.393	4.647	-0.001	-0.006	-0.247	0.000
120	A	128	LYS	1	0.830	0.894	1.745	-39.748	-44.129	14.409	-5.150	-4.879	0.053
4	A	12	GLY	0	0.022	0.017	6.060	2.708	2.708	0.000	0.000	0.000	0.000
5	A	13	ALA	0	-0.023	-0.019	8.944	-0.687	-0.687	0.000	0.000	0.000	0.000
6	A	14	ILE	0	0.007	0.000	11.707	0.362	0.362	0.000	0.000	0.000	0.000
7	A	15	ILE	0	0.000	-0.007	15.070	0.394	0.394	0.000	0.000	0.000	0.000
8	A	16	PRO	0	0.009	0.023	15.201	-0.326	-0.326	0.000	0.000	0.000	0.000
9	A	17	ASP	-1	-0.860	-0.961	15.556	-1.758	-1.758	0.000	0.000	0.000	0.000
10	A	18	ASN	0	-0.069	-0.023	13.281	-0.274	-0.274	0.000	0.000	0.000	0.000
11	A	19	PHE	0	0.017	0.008	11.040	-0.576	-0.576	0.000	0.000	0.000	0.000
13	A	21	PRO	0	0.050	0.027	7.946	0.835	0.835	0.000	0.000	0.000	0.000
14	A	22	ILE	0	-0.004	0.006	8.328	-0.630	-0.630	0.000	0.000	0.000	0.000
15	A	23	GLU	-1	-0.920	-0.973	10.009	-0.221	-0.221	0.000	0.000	0.000	0.000
16	A	24	LYS	1	0.924	0.946	11.165	-1.872	-1.872	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.024	0.006	13.071	0.272	0.272	0.000	0.000	0.000	0.000
18	A	26	ARG	1	0.802	0.883	15.155	1.077	1.077	0.000	0.000	0.000	0.000
19	A	27	ASN	0	-0.001	0.012	15.763	-0.100	-0.100	0.000	0.000	0.000	0.000
20	A	28	TYR	0	-0.017	-0.045	14.554	0.049	0.049	0.000	0.000	0.000	0.000
21	A	29	THR	0	-0.021	-0.021	19.297	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	30	GLN	0	-0.016	-0.017	21.397	-0.076	-0.076	0.000	0.000	0.000	0.000
23	A	31	MET	0	-0.050	-0.016	20.809	0.053	0.053	0.000	0.000	0.000	0.000
24	A	32	GLY	0	-0.037	-0.015	23.070	0.024	0.024	0.000	0.000	0.000	0.000
25	A	33	LEU	0	-0.027	-0.017	23.969	0.001	0.001	0.000	0.000	0.000	0.000
26	A	34	ILE	0	0.023	0.006	24.142	-0.058	-0.058	0.000	0.000	0.000	0.000
27	A	35	ARG	1	0.906	0.972	25.971	0.311	0.311	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.750	-0.823	26.438	-0.441	-0.441	0.000	0.000	0.000	0.000
29	A	37	PHE	0	-0.007	-0.004	26.397	0.028	0.028	0.000	0.000	0.000	0.000
30	A	38	ALA	0	0.043	0.027	29.287	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	39	LYS	1	0.925	0.965	30.103	0.620	0.620	0.000	0.000	0.000	0.000
32	A	40	GLY	0	-0.014	-0.010	30.572	0.036	0.036	0.000	0.000	0.000	0.000
33	A	41	SER	0	-0.037	-0.019	30.658	0.033	0.033	0.000	0.000	0.000	0.000
34	A	42	ALA	0	-0.004	-0.004	29.732	-0.051	-0.051	0.000	0.000	0.000	0.000
35	A	43	VAL	0	-0.066	-0.038	24.164	0.027	0.027	0.000	0.000	0.000	0.000
36	A	44	ILE	0	0.000	0.000	23.435	0.018	0.018	0.000	0.000	0.000	0.000
37	A	45	MET	0	0.000	-0.008	27.816	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	46	PRO	0	0.020	0.008	30.996	0.003	0.003	0.000	0.000	0.000	0.000
39	A	47	GLY	0	0.009	0.013	31.971	0.029	0.029	0.000	0.000	0.000	0.000
40	A	48	GLU	-1	-0.917	-0.950	30.089	-0.304	-0.304	0.000	0.000	0.000	0.000
41	A	49	GLU	-1	-0.783	-0.891	27.129	-0.346	-0.346	0.000	0.000	0.000	0.000
42	A	50	ILE	0	-0.085	-0.039	24.004	0.023	0.023	0.000	0.000	0.000	0.000
43	A	51	THR	0	0.005	-0.002	24.935	0.023	0.023	0.000	0.000	0.000	0.000
44	A	52	SER	0	-0.073	-0.058	22.785	0.079	0.079	0.000	0.000	0.000	0.000
45	A	53	MET	0	-0.060	0.004	15.566	-0.114	-0.114	0.000	0.000	0.000	0.000
46	A	54	ILE	0	0.016	0.018	19.488	0.050	0.050	0.000	0.000	0.000	0.000
47	A	55	PHE	0	0.014	0.010	13.683	-0.118	-0.118	0.000	0.000	0.000	0.000
48	A	56	LEU	0	-0.001	0.000	17.104	0.131	0.131	0.000	0.000	0.000	0.000
49	A	57	VAL	0	0.008	0.006	17.591	-0.124	-0.124	0.000	0.000	0.000	0.000
50	A	58	GLU	-1	-0.945	-0.982	19.655	-0.730	-0.730	0.000	0.000	0.000	0.000
51	A	59	GLY	0	0.058	0.047	21.458	0.067	0.067	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.910	0.950	20.995	1.066	1.066	0.000	0.000	0.000	0.000
53	A	61	ILE	0	-0.007	0.001	21.150	0.116	0.116	0.000	0.000	0.000	0.000
54	A	62	LYS	1	0.773	0.887	21.622	0.739	0.739	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.015	-0.004	20.493	0.098	0.098	0.000	0.000	0.000	0.000
56	A	64	ASP	-1	-0.689	-0.850	23.144	-0.949	-0.949	0.000	0.000	0.000	0.000
57	A	65	ILE	0	-0.019	-0.012	25.792	0.028	0.028	0.000	0.000	0.000	0.000
58	A	66	ILE	0	-0.027	-0.014	27.465	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	67	PHE	0	-0.014	-0.007	28.732	0.007	0.007	0.000	0.000	0.000	0.000
60	A	68	GLU	-1	-0.881	-0.954	33.232	-0.336	-0.336	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.868	-0.906	36.417	-0.376	-0.376	0.000	0.000	0.000	0.000
62	A	70	GLY	0	-0.019	-0.006	36.237	0.006	0.006	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.116	-0.070	34.683	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	72	GLU	-1	-0.875	-0.944	30.184	-0.590	-0.590	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.842	0.906	27.145	0.619	0.619	0.000	0.000	0.000	0.000
66	A	74	LEU	0	-0.026	0.010	22.175	0.003	0.003	0.000	0.000	0.000	0.000
67	A	75	LEU	0	-0.019	0.005	20.958	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	76	TYR	0	-0.026	-0.028	17.329	-0.158	-0.158	0.000	0.000	0.000	0.000
69	A	77	TYR	0	-0.071	-0.027	19.017	0.212	0.212	0.000	0.000	0.000	0.000
70	A	78	ALA	0	0.015	0.001	16.855	-0.240	-0.240	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.060	0.042	16.721	0.230	0.230	0.000	0.000	0.000	0.000
72	A	80	GLY	0	0.036	0.012	16.643	-0.063	-0.063	0.000	0.000	0.000	0.000
73	A	81	ASN	0	0.032	0.017	12.343	0.027	0.027	0.000	0.000	0.000	0.000
74	A	82	SER	0	0.001	0.010	12.656	-0.380	-0.380	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.009	0.008	12.905	0.327	0.327	0.000	0.000	0.000	0.000
76	A	84	ILE	0	0.001	0.003	14.903	-0.201	-0.201	0.000	0.000	0.000	0.000
77	A	85	GLY	0	0.045	0.024	16.502	0.154	0.154	0.000	0.000	0.000	0.000
78	A	86	LYS	1	0.864	0.934	17.349	0.542	0.542	0.000	0.000	0.000	0.000
79	A	87	LEU	0	0.014	0.009	19.078	0.051	0.051	0.000	0.000	0.000	0.000
80	A	88	TYR	0	-0.043	-0.052	20.126	0.080	0.080	0.000	0.000	0.000	0.000
81	A	89	PRO	0	0.034	0.012	23.787	-0.064	-0.064	0.000	0.000	0.000	0.000
82	A	90	THR	0	-0.035	-0.020	22.449	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	91	GLY	0	-0.019	0.012	25.500	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	92	ASN	0	-0.018	-0.015	24.075	0.020	0.020	0.000	0.000	0.000	0.000
85	A	93	ASN	0	0.035	0.022	27.605	0.002	0.002	0.000	0.000	0.000	0.000
86	A	94	ILE	0	-0.016	-0.020	24.267	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	95	TYR	0	0.007	0.019	27.299	0.050	0.050	0.000	0.000	0.000	0.000
88	A	96	ALA	0	0.009	-0.003	24.256	-0.080	-0.080	0.000	0.000	0.000	0.000
89	A	97	THR	0	0.038	0.025	26.203	0.060	0.060	0.000	0.000	0.000	0.000
90	A	98	ALA	0	0.038	0.019	25.917	-0.088	-0.088	0.000	0.000	0.000	0.000
91	A	99	MET	0	-0.054	-0.029	25.236	0.063	0.063	0.000	0.000	0.000	0.000
92	A	100	GLU	-1	-0.946	-0.991	24.209	-0.996	-0.996	0.000	0.000	0.000	0.000
93	A	101	PRO	0	-0.005	-0.004	27.532	0.015	0.015	0.000	0.000	0.000	0.000
94	A	102	THR	0	-0.010	-0.014	23.094	-0.082	-0.082	0.000	0.000	0.000	0.000
95	A	103	ARG	1	0.846	0.900	23.795	0.454	0.454	0.000	0.000	0.000	0.000
96	A	104	THR	0	-0.027	-0.028	21.871	-0.078	-0.078	0.000	0.000	0.000	0.000
97	A	105	CYS	0	-0.010	0.010	20.381	0.102	0.102	0.000	0.000	0.000	0.000
98	A	106	TRP	0	-0.022	-0.005	20.925	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	107	PHE	0	0.064	0.014	18.254	0.076	0.076	0.000	0.000	0.000	0.000
100	A	108	SER	0	0.074	0.046	21.566	0.009	0.009	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.725	-0.813	21.935	0.452	0.452	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.953	0.964	22.656	-0.167	-0.167	0.000	0.000	0.000	0.000
103	A	111	SER	0	0.006	0.010	22.626	0.046	0.046	0.000	0.000	0.000	0.000
104	A	112	LEU	0	0.054	0.023	17.037	0.075	0.075	0.000	0.000	0.000	0.000
105	A	113	ARG	1	0.824	0.885	18.922	-0.428	-0.428	0.000	0.000	0.000	0.000
106	A	114	THR	0	-0.055	-0.026	21.245	0.099	0.099	0.000	0.000	0.000	0.000
107	A	115	VAL	0	0.046	0.017	15.719	0.069	0.069	0.000	0.000	0.000	0.000
108	A	116	PHE	0	-0.021	-0.022	14.178	0.142	0.142	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.910	0.964	16.990	-0.633	-0.633	0.000	0.000	0.000	0.000
110	A	118	THR	0	-0.052	-0.016	18.619	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.750	-0.851	13.247	2.167	2.167	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.891	-0.946	12.277	3.350	3.350	0.000	0.000	0.000	0.000
113	A	121	ASP	-1	-0.859	-0.924	8.814	5.586	5.586	0.000	0.000	0.000	0.000
114	A	122	MET	0	-0.085	-0.046	8.786	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	123	ILE	0	-0.016	0.003	11.273	-0.651	-0.651	0.000	0.000	0.000	0.000
116	A	124	PHE	0	0.026	0.012	6.418	-0.181	-0.181	0.000	0.000	0.000	0.000
118	A	126	ILE	0	0.021	0.001	7.449	-1.879	-1.879	0.000	0.000	0.000	0.000
119	A	127	PHE	0	-0.028	-0.015	8.091	-0.680	-0.680	0.000	0.000	0.000	0.000
121	A	129	ASN	0	-0.024	-0.003	5.995	-0.926	-0.926	0.000	0.000	0.000	0.000
122	A	130	TYR	0	-0.026	-0.028	9.130	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	131	LEU	0	0.001	0.000	6.165	-0.104	-0.104	0.000	0.000	0.000	0.000
124	A	132	THR	0	-0.015	-0.023	7.224	-0.668	-0.668	0.000	0.000	0.000	0.000
125	A	133	LYS	1	0.827	0.922	9.469	2.277	2.277	0.000	0.000	0.000	0.000
126	A	134	VAL	0	0.002	0.001	12.667	0.200	0.200	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.002	-0.001	10.991	0.237	0.237	0.000	0.000	0.000	0.000
128	A	136	TYR	0	-0.022	-0.006	12.944	0.225	0.225	0.000	0.000	0.000	0.000
129	A	137	TYR	0	0.020	-0.025	14.887	0.164	0.164	0.000	0.000	0.000	0.000
130	A	138	ALA	0	0.009	0.015	16.486	0.171	0.171	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.888	0.943	15.756	2.093	2.093	0.000	0.000	0.000	0.000
132	A	140	GLN	0	0.006	0.002	18.287	0.106	0.106	0.000	0.000	0.000	0.000
133	A	141	VAL	0	0.027	0.007	20.753	0.114	0.114	0.000	0.000	0.000	0.000
134	A	142	ALA	0	0.013	0.014	21.219	0.100	0.100	0.000	0.000	0.000	0.000
135	A	143	GLU	-1	-0.835	-0.906	21.809	-1.253	-1.253	0.000	0.000	0.000	0.000
136	A	144	MET	0	-0.065	-0.043	23.757	0.058	0.058	0.000	0.000	0.000	0.000
137	A	145	ASN	0	-0.058	-0.023	26.322	0.102	0.102	0.000	0.000	0.000	0.000
138	A	146	THR	0	-0.040	-0.011	25.788	0.065	0.065	0.000	0.000	0.000	0.000
139	A	147	TYR	0	0.026	0.007	23.849	0.006	0.006	0.000	0.000	0.000	0.000
140	A	148	ASN	0	0.054	0.040	28.361	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	149	PRO	0	0.051	-0.007	29.660	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	150	THR	0	-0.063	-0.043	29.549	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	151	ILE	0	0.090	0.048	27.533	-0.044	-0.044	0.000	0.000	0.000	0.000
144	A	152	ARG	1	0.847	0.925	25.046	0.813	0.813	0.000	0.000	0.000	0.000
145	A	153	ILE	0	-0.057	-0.018	24.728	-0.095	-0.095	0.000	0.000	0.000	0.000
146	A	154	LEU	0	-0.020	-0.006	25.630	-0.082	-0.082	0.000	0.000	0.000	0.000
147	A	155	ARG	1	0.844	0.909	20.631	1.247	1.247	0.000	0.000	0.000	0.000
148	A	156	LEU	0	0.008	0.018	19.831	-0.137	-0.137	0.000	0.000	0.000	0.000
149	A	157	PHE	0	-0.010	-0.029	20.837	-0.137	-0.137	0.000	0.000	0.000	0.000
150	A	158	TYR	0	0.085	0.052	20.662	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.798	-0.881	17.394	-2.028	-2.028	0.000	0.000	0.000	0.000
152	A	160	LEU	0	-0.011	0.000	16.825	-0.281	-0.281	0.000	0.000	0.000	0.000
153	A	161	CYS	0	-0.052	-0.026	18.183	-0.096	-0.096	0.000	0.000	0.000	0.000
154	A	162	SER	0	-0.008	-0.020	17.502	0.008	0.008	0.000	0.000	0.000	0.000
155	A	163	SER	0	-0.054	-0.031	13.359	-0.166	-0.166	0.000	0.000	0.000	0.000
156	A	164	GLN	0	-0.056	-0.028	13.991	-0.122	-0.122	0.000	0.000	0.000	0.000
157	A	165	GLY	0	0.003	0.008	16.471	0.174	0.174	0.000	0.000	0.000	0.000
158	A	166	LYS	1	0.915	0.955	17.570	1.931	1.931	0.000	0.000	0.000	0.000
159	A	167	ARG	1	0.974	0.993	21.386	1.037	1.037	0.000	0.000	0.000	0.000
160	A	168	VAL	0	-0.020	-0.005	24.235	0.023	0.023	0.000	0.000	0.000	0.000
161	A	169	GLY	0	0.027	0.026	27.603	0.036	0.036	0.000	0.000	0.000	0.000
162	A	170	ASP	-1	-0.913	-0.960	28.954	-0.674	-0.674	0.000	0.000	0.000	0.000
163	A	171	THR	0	-0.096	-0.044	28.632	-0.037	-0.037	0.000	0.000	0.000	0.000
164	A	172	TYR	0	0.018	-0.004	22.512	-0.058	-0.058	0.000	0.000	0.000	0.000
165	A	173	GLU	-1	-0.797	-0.887	24.250	-0.971	-0.971	0.000	0.000	0.000	0.000
166	A	174	ILE	0	0.028	0.024	19.711	-0.112	-0.112	0.000	0.000	0.000	0.000
167	A	175	THR	0	-0.030	-0.030	21.210	0.163	0.163	0.000	0.000	0.000	0.000
168	A	176	MET	0	0.056	0.031	19.786	-0.140	-0.140	0.000	0.000	0.000	0.000
169	A	177	PRO	0	-0.012	-0.001	22.088	0.095	0.095	0.000	0.000	0.000	0.000
170	A	178	LEU	0	0.041	0.042	21.836	0.011	0.011	0.000	0.000	0.000	0.000
171	A	179	SER	0	0.016	0.007	24.570	0.081	0.081	0.000	0.000	0.000	0.000
172	A	180	GLN	0	0.033	-0.002	27.295	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	181	LYS	1	0.895	0.942	29.457	0.774	0.774	0.000	0.000	0.000	0.000
174	A	182	SER	0	0.039	0.012	24.006	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	183	ILE	0	0.029	0.012	24.956	-0.041	-0.041	0.000	0.000	0.000	0.000
176	A	184	GLY	0	0.008	0.029	26.161	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	185	GLU	-1	-0.852	-0.929	25.306	-0.937	-0.937	0.000	0.000	0.000	0.000
178	A	186	ILE	0	-0.006	0.007	20.681	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	187	THR	0	-0.018	-0.028	23.127	0.000	0.000	0.000	0.000	0.000	0.000
180	A	188	GLY	0	0.069	0.052	25.194	0.050	0.050	0.000	0.000	0.000	0.000
181	A	189	VAL	0	-0.071	-0.033	27.853	0.068	0.068	0.000	0.000	0.000	0.000
182	A	190	HIS	0	0.066	0.028	30.790	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	191	HIS	0	0.085	0.024	33.402	-0.037	-0.037	0.000	0.000	0.000	0.000
184	A	192	VAL	0	0.031	0.025	34.392	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	193	THR	0	-0.017	-0.018	32.826	0.025	0.025	0.000	0.000	0.000	0.000
186	A	194	VAL	0	0.015	0.014	29.906	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	195	SER	0	-0.018	-0.021	32.302	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	196	ARG	1	0.961	0.992	35.246	0.553	0.553	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.036	0.035	30.837	0.019	0.019	0.000	0.000	0.000	0.000
190	A	198	LEU	0	-0.001	0.001	29.215	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	199	ALA	0	-0.021	-0.016	33.024	0.006	0.006	0.000	0.000	0.000	0.000
192	A	200	SER	0	-0.055	-0.039	35.885	0.042	0.042	0.000	0.000	0.000	0.000
193	A	201	LEU	0	0.069	0.033	29.592	0.008	0.008	0.000	0.000	0.000	0.000
194	A	202	LYS	1	0.862	0.933	33.684	0.650	0.650	0.000	0.000	0.000	0.000
195	A	203	ARG	1	0.828	0.923	35.405	0.535	0.535	0.000	0.000	0.000	0.000
196	A	204	GLU	-1	-0.849	-0.935	36.213	-0.548	-0.548	0.000	0.000	0.000	0.000
197	A	205	ASN	0	-0.056	-0.018	35.314	0.005	0.005	0.000	0.000	0.000	0.000
198	A	206	ILE	0	0.026	0.024	30.126	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	207	LEU	0	-0.019	-0.028	26.505	-0.063	-0.063	0.000	0.000	0.000	0.000
200	A	208	ASP	-1	-0.828	-0.903	30.426	-0.678	-0.678	0.000	0.000	0.000	0.000
201	A	209	LYS	1	0.846	0.924	26.891	0.919	0.919	0.000	0.000	0.000	0.000
202	A	210	LYS	1	0.948	0.985	29.472	0.786	0.786	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.933	0.970	29.163	0.688	0.688	0.000	0.000	0.000	0.000
204	A	212	ASN	0	0.016	-0.021	26.875	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	213	LYS	1	0.834	0.921	25.027	0.877	0.877	0.000	0.000	0.000	0.000
206	A	214	ILE	0	-0.022	-0.005	23.156	0.100	0.100	0.000	0.000	0.000	0.000
207	A	215	ILE	0	-0.017	0.004	25.574	-0.070	-0.070	0.000	0.000	0.000	0.000
208	A	216	VAL	0	0.030	0.007	24.857	0.049	0.049	0.000	0.000	0.000	0.000
209	A	217	TYR	0	0.000	-0.020	27.775	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	218	ASN	0	0.048	0.030	30.239	0.000	0.000	0.000	0.000	0.000	0.000
211	A	219	LEU	0	0.023	0.006	23.028	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	220	GLY	0	0.010	0.011	26.865	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.821	-0.915	28.951	-0.624	-0.624	0.000	0.000	0.000	0.000
214	A	222	LEU	0	-0.053	-0.030	25.091	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	223	LYS	1	0.792	0.867	23.803	0.906	0.906	0.000	0.000	0.000	0.000
216	A	224	HIS	0	-0.044	-0.011	26.456	0.008	0.008	0.000	0.000	0.000	0.000
217	A	225	LEU	0	0.017	0.002	29.819	0.018	0.018	0.000	0.000	0.000	0.000
218	A	226	SER	0	-0.148	-0.083	25.420	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	227	GLU	-2	-1.774	-1.847	25.559	-1.650	-1.650	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ASP)