FMO DATABASE

FMODB ID: 7YLMK

Calculation Name: 2CB9-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetic acid

Ligand 3-letter code: ACY

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CB9

Chain ID: A

ChEMBL ID:

UniProt ID: Q45563

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2675209.700636
FMO2-HF: Nuclear repulsion	2589071.672471
FMO2-HF: Total energy	-86138.028165
FMO2-MP2: Total energy	-86390.256622

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:6:SER)

Summations of interaction energy for fragment #1(A:6:SER)

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.
-352.334	-343.561	31.607	-21.063	-19.316	-0.205

Interaction energy analysis for fragmet #1(A:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.728 / q_NPA : 0.849

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	8	ALA	0	-0.041	-0.027	3.527	8.720	10.250	-0.012	-0.659	-0.859	-0.001
4	A	9	GLY	0	-0.021	0.002	3.088	5.608	6.909	0.257	-0.710	-0.848	0.005
5	A	10	GLU	-1	-0.832	-0.908	2.437	-65.275	-63.097	2.743	-1.861	-3.059	-0.020
6	A	11	GLN	0	0.016	0.012	1.690	-27.671	-32.582	14.401	-6.087	-3.402	-0.056
7	A	12	HIS	0	-0.046	-0.026	2.215	9.698	11.395	2.237	-1.430	-2.505	-0.009
51	A	56	ILE	0	-0.044	-0.009	4.727	-2.070	-1.977	-0.001	-0.015	-0.077	0.000
53	A	58	GLU	-1	-0.804	-0.897	2.220	-105.785	-100.101	5.009	-6.128	-4.565	-0.070
55	A	60	SER	0	-0.041	-0.015	4.660	1.430	1.472	-0.001	-0.001	-0.040	0.000
59	A	64	GLN	0	-0.052	-0.021	1.898	-31.145	-29.986	6.974	-4.172	-3.961	-0.054
8	A	13	VAL	0	0.026	0.012	5.771	3.313	3.313	0.000	0.000	0.000	0.000
9	A	14	ILE	0	-0.035	-0.014	9.232	-0.211	-0.211	0.000	0.000	0.000	0.000
10	A	15	GLN	0	0.034	0.030	12.502	0.041	0.041	0.000	0.000	0.000	0.000
11	A	16	LEU	0	-0.044	-0.019	15.258	0.593	0.593	0.000	0.000	0.000	0.000
12	A	17	ASN	0	-0.059	-0.022	18.304	0.268	0.268	0.000	0.000	0.000	0.000
13	A	18	GLN	0	-0.022	-0.008	20.053	-0.729	-0.729	0.000	0.000	0.000	0.000
14	A	19	GLN	0	-0.023	-0.013	17.157	0.437	0.437	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.017	-0.002	21.653	0.564	0.564	0.000	0.000	0.000	0.000
16	A	21	GLY	0	0.002	0.011	24.225	-0.203	-0.203	0.000	0.000	0.000	0.000
17	A	22	LYS	1	0.857	0.927	24.135	10.575	10.575	0.000	0.000	0.000	0.000
18	A	23	ASN	0	-0.015	-0.022	18.450	0.223	0.223	0.000	0.000	0.000	0.000
19	A	24	LEU	0	0.017	0.006	19.562	0.210	0.210	0.000	0.000	0.000	0.000
20	A	25	PHE	0	0.026	0.012	13.831	-0.747	-0.747	0.000	0.000	0.000	0.000
21	A	26	CYS	0	-0.041	0.000	15.857	0.776	0.776	0.000	0.000	0.000	0.000
22	A	27	PHE	0	0.037	0.005	11.832	-1.481	-1.481	0.000	0.000	0.000	0.000
23	A	28	PRO	0	-0.007	0.000	13.290	1.300	1.300	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.052	0.048	16.419	-0.052	-0.052	0.000	0.000	0.000	0.000
25	A	30	ILE	0	0.062	0.017	17.561	-0.922	-0.922	0.000	0.000	0.000	0.000
26	A	31	SER	0	-0.027	-0.013	17.649	-0.560	-0.560	0.000	0.000	0.000	0.000
27	A	32	GLY	0	0.008	0.007	14.237	-0.597	-0.597	0.000	0.000	0.000	0.000
28	A	33	PHE	0	0.008	-0.007	10.886	-2.378	-2.378	0.000	0.000	0.000	0.000
29	A	34	GLY	0	0.074	0.032	12.613	1.411	1.411	0.000	0.000	0.000	0.000
30	A	35	ILE	0	-0.056	-0.045	14.134	0.942	0.942	0.000	0.000	0.000	0.000
31	A	36	TYR	0	0.024	0.020	16.534	0.781	0.781	0.000	0.000	0.000	0.000
32	A	37	PHE	0	0.038	0.016	16.343	0.774	0.774	0.000	0.000	0.000	0.000
33	A	38	LYS	1	0.861	0.933	19.737	14.837	14.837	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.806	-0.906	21.243	-11.400	-11.400	0.000	0.000	0.000	0.000
35	A	40	LEU	0	0.037	0.012	21.410	0.377	0.377	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.009	0.003	20.474	0.261	0.261	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.052	-0.034	22.576	0.292	0.292	0.000	0.000	0.000	0.000
38	A	43	GLN	0	0.016	0.012	25.646	0.462	0.462	0.000	0.000	0.000	0.000
39	A	44	LEU	0	0.021	0.015	23.703	0.420	0.420	0.000	0.000	0.000	0.000
40	A	45	ASN	0	0.043	0.016	24.965	-0.569	-0.569	0.000	0.000	0.000	0.000
41	A	46	HIS	0	-0.082	-0.049	25.834	0.291	0.291	0.000	0.000	0.000	0.000
42	A	47	LYS	1	0.862	0.952	26.867	10.493	10.493	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.053	0.021	23.832	0.114	0.114	0.000	0.000	0.000	0.000
44	A	49	ALA	0	0.012	0.041	19.746	-0.113	-0.113	0.000	0.000	0.000	0.000
45	A	50	VAL	0	-0.004	-0.012	18.294	-0.539	-0.539	0.000	0.000	0.000	0.000
46	A	51	TYR	0	-0.013	-0.009	13.551	-0.365	-0.365	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.022	0.021	14.432	0.099	0.099	0.000	0.000	0.000	0.000
48	A	53	PHE	0	0.001	-0.019	8.261	-1.828	-1.828	0.000	0.000	0.000	0.000
49	A	54	HIS	0	-0.002	0.005	7.745	3.259	3.259	0.000	0.000	0.000	0.000
50	A	55	PHE	0	0.039	0.031	9.560	-1.736	-1.736	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.746	-0.868	7.106	-27.762	-27.762	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.778	-0.895	6.657	-25.613	-25.613	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.784	0.875	6.931	27.095	27.095	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.070	0.038	7.851	-0.912	-0.912	0.000	0.000	0.000	0.000
58	A	63	GLU	-1	-0.789	-0.886	8.378	-24.369	-24.369	0.000	0.000	0.000	0.000
60	A	65	TYR	0	-0.024	-0.030	6.032	0.353	0.353	0.000	0.000	0.000	0.000
61	A	66	VAL	0	0.055	0.030	9.207	1.221	1.221	0.000	0.000	0.000	0.000
62	A	67	SER	0	-0.030	-0.013	7.193	1.765	1.765	0.000	0.000	0.000	0.000
63	A	68	ARG	1	0.806	0.898	5.339	38.237	38.237	0.000	0.000	0.000	0.000
64	A	69	ILE	0	0.015	0.002	8.862	1.765	1.765	0.000	0.000	0.000	0.000
65	A	70	THR	0	-0.024	-0.025	12.351	1.071	1.071	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.919	-0.951	7.908	-33.725	-33.725	0.000	0.000	0.000	0.000
67	A	72	ILE	0	-0.092	-0.036	10.901	1.145	1.145	0.000	0.000	0.000	0.000
68	A	73	GLN	0	-0.052	-0.027	13.805	1.105	1.105	0.000	0.000	0.000	0.000
69	A	74	PRO	0	0.001	0.003	16.432	0.002	0.002	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.934	-0.945	17.955	-13.763	-13.763	0.000	0.000	0.000	0.000
71	A	76	GLY	0	0.011	0.028	20.867	-0.381	-0.381	0.000	0.000	0.000	0.000
72	A	77	PRO	0	0.000	-0.001	22.383	0.368	0.368	0.000	0.000	0.000	0.000
73	A	78	TYR	0	-0.063	-0.062	17.330	-0.267	-0.267	0.000	0.000	0.000	0.000
74	A	79	VAL	0	0.032	0.019	20.463	0.480	0.480	0.000	0.000	0.000	0.000
75	A	80	LEU	0	-0.025	-0.012	15.993	-0.850	-0.850	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.003	-0.002	18.702	0.904	0.904	0.000	0.000	0.000	0.000
77	A	82	GLY	0	0.029	0.007	18.445	-1.161	-1.161	0.000	0.000	0.000	0.000
78	A	83	TYR	0	-0.027	-0.043	19.862	0.556	0.556	0.000	0.000	0.000	0.000
79	A	84	SER	0	-0.014	-0.011	20.790	-0.821	-0.821	0.000	0.000	0.000	0.000
80	A	85	ALA	0	0.015	0.000	19.518	-0.151	-0.151	0.000	0.000	0.000	0.000
81	A	86	GLY	0	0.040	0.024	17.384	-0.551	-0.551	0.000	0.000	0.000	0.000
82	A	87	GLY	0	-0.055	-0.031	18.322	-0.418	-0.418	0.000	0.000	0.000	0.000
83	A	88	ASN	0	-0.009	-0.018	20.631	0.004	0.004	0.000	0.000	0.000	0.000
84	A	89	LEU	0	0.003	0.009	12.726	-0.314	-0.314	0.000	0.000	0.000	0.000
85	A	90	ALA	0	0.000	-0.009	16.235	-0.715	-0.715	0.000	0.000	0.000	0.000
86	A	91	PHE	0	0.014	0.021	17.244	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	92	GLU	-1	-0.773	-0.892	16.029	-16.096	-16.096	0.000	0.000	0.000	0.000
88	A	93	VAL	0	-0.064	-0.029	13.012	-0.809	-0.809	0.000	0.000	0.000	0.000
89	A	94	VAL	0	0.002	0.005	15.424	-0.117	-0.117	0.000	0.000	0.000	0.000
90	A	95	GLN	0	-0.001	-0.005	18.828	-0.262	-0.262	0.000	0.000	0.000	0.000
91	A	96	ALA	0	-0.014	-0.008	14.641	0.222	0.222	0.000	0.000	0.000	0.000
92	A	97	MET	0	-0.069	-0.033	15.552	-0.324	-0.324	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.751	-0.865	17.386	-12.888	-12.888	0.000	0.000	0.000	0.000
94	A	99	GLN	0	-0.041	-0.016	18.858	0.715	0.715	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.778	0.873	12.800	22.326	22.326	0.000	0.000	0.000	0.000
96	A	101	GLY	0	-0.036	-0.011	18.778	0.077	0.077	0.000	0.000	0.000	0.000
97	A	102	LEU	0	-0.057	-0.028	15.971	0.295	0.295	0.000	0.000	0.000	0.000
98	A	103	GLU	-1	-0.921	-0.965	20.506	-11.629	-11.629	0.000	0.000	0.000	0.000
99	A	104	VAL	0	-0.004	-0.009	19.620	-0.407	-0.407	0.000	0.000	0.000	0.000
100	A	105	SER	0	0.000	-0.021	22.386	0.289	0.289	0.000	0.000	0.000	0.000
101	A	106	ASP	-1	-0.790	-0.850	24.342	-10.808	-10.808	0.000	0.000	0.000	0.000
102	A	107	PHE	0	0.014	-0.001	20.018	-0.766	-0.766	0.000	0.000	0.000	0.000
103	A	108	ILE	0	-0.018	-0.011	23.068	0.562	0.562	0.000	0.000	0.000	0.000
104	A	109	ILE	0	0.003	0.006	23.114	-0.633	-0.633	0.000	0.000	0.000	0.000
105	A	110	VAL	0	-0.015	-0.013	24.068	0.552	0.552	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.733	-0.873	25.162	-10.847	-10.847	0.000	0.000	0.000	0.000
107	A	112	ALA	0	0.001	0.020	23.721	-0.097	-0.097	0.000	0.000	0.000	0.000
108	A	113	TYR	0	-0.055	-0.033	25.710	0.395	0.395	0.000	0.000	0.000	0.000
109	A	114	LYS	1	0.825	0.926	26.291	10.639	10.639	0.000	0.000	0.000	0.000
110	A	115	LYS	1	0.779	0.892	22.918	13.766	13.766	0.000	0.000	0.000	0.000
111	A	116	ASP	-1	-0.842	-0.916	25.880	-10.811	-10.811	0.000	0.000	0.000	0.000
112	A	117	GLN	0	-0.070	-0.037	27.985	0.188	0.188	0.000	0.000	0.000	0.000
113	A	118	SER	0	0.003	0.018	24.700	-0.178	-0.178	0.000	0.000	0.000	0.000
114	A	119	ILE	0	-0.047	-0.023	25.126	0.548	0.548	0.000	0.000	0.000	0.000
115	A	120	THR	0	-0.012	-0.022	25.026	-0.415	-0.415	0.000	0.000	0.000	0.000
116	A	121	ALA	0	0.033	0.016	21.782	-0.102	-0.102	0.000	0.000	0.000	0.000
117	A	122	ASP	-1	-0.835	-0.899	22.444	-12.785	-12.785	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.067	-0.052	22.607	-0.448	-0.448	0.000	0.000	0.000	0.000
119	A	124	GLU	-1	-0.856	-0.914	24.884	-10.116	-10.116	0.000	0.000	0.000	0.000
120	A	125	ASN	0	-0.086	-0.041	25.779	-0.361	-0.361	0.000	0.000	0.000	0.000
121	A	126	ASP	-1	-0.847	-0.914	23.319	-13.176	-13.176	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.813	-0.917	25.517	-10.660	-10.660	0.000	0.000	0.000	0.000
123	A	128	SER	0	-0.031	-0.021	26.657	-0.289	-0.289	0.000	0.000	0.000	0.000
124	A	129	ALA	0	-0.034	-0.007	27.710	0.028	0.028	0.000	0.000	0.000	0.000
125	A	130	ALA	0	-0.020	0.007	25.947	0.208	0.208	0.000	0.000	0.000	0.000
126	A	131	TYR	0	-0.054	-0.044	25.697	-0.340	-0.340	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.033	-0.010	20.394	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	133	PRO	0	0.018	0.002	23.775	0.196	0.196	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.742	-0.831	23.365	-13.306	-13.306	0.000	0.000	0.000	0.000
130	A	135	ALA	0	0.045	0.026	21.254	-0.419	-0.419	0.000	0.000	0.000	0.000
131	A	136	VAL	0	-0.043	-0.017	18.971	-0.904	-0.904	0.000	0.000	0.000	0.000
132	A	137	ARG	1	0.798	0.863	18.864	12.421	12.421	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.927	-0.965	18.097	-15.774	-15.774	0.000	0.000	0.000	0.000
134	A	139	THR	0	-0.024	-0.027	14.100	-0.981	-0.981	0.000	0.000	0.000	0.000
135	A	140	VAL	0	-0.066	-0.036	14.623	-1.246	-1.246	0.000	0.000	0.000	0.000
136	A	141	MET	0	-0.039	-0.018	15.913	-0.602	-0.602	0.000	0.000	0.000	0.000
137	A	142	GLN	0	-0.039	-0.006	10.732	1.271	1.271	0.000	0.000	0.000	0.000
138	A	143	LYS	1	0.822	0.905	8.044	31.306	31.306	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.928	0.976	12.847	14.303	14.303	0.000	0.000	0.000	0.000
140	A	145	ARG	1	0.799	0.864	16.369	14.928	14.928	0.000	0.000	0.000	0.000
141	A	146	CYS	0	0.039	0.033	12.269	-0.306	-0.306	0.000	0.000	0.000	0.000
142	A	147	TYR	0	-0.020	-0.020	14.041	-0.144	-0.144	0.000	0.000	0.000	0.000
143	A	148	GLN	0	-0.019	-0.022	15.131	0.295	0.295	0.000	0.000	0.000	0.000
144	A	149	GLU	-1	-0.955	-0.967	16.852	-16.764	-16.764	0.000	0.000	0.000	0.000
145	A	150	TYR	0	0.026	0.001	14.521	0.313	0.313	0.000	0.000	0.000	0.000
146	A	151	TRP	0	0.005	-0.018	16.653	0.653	0.653	0.000	0.000	0.000	0.000
147	A	152	ALA	0	-0.012	0.000	19.170	0.654	0.654	0.000	0.000	0.000	0.000
148	A	153	GLN	0	-0.052	-0.046	17.986	0.851	0.851	0.000	0.000	0.000	0.000
149	A	154	LEU	0	-0.050	-0.004	18.182	0.273	0.273	0.000	0.000	0.000	0.000
150	A	155	ILE	0	-0.008	-0.003	20.729	0.693	0.693	0.000	0.000	0.000	0.000
151	A	156	ASN	0	-0.051	-0.028	20.868	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	157	GLU	-1	-0.917	-0.959	23.426	-11.844	-11.844	0.000	0.000	0.000	0.000
153	A	158	GLY	0	-0.033	-0.016	24.963	-0.223	-0.223	0.000	0.000	0.000	0.000
154	A	159	ARG	1	0.864	0.919	26.746	10.088	10.088	0.000	0.000	0.000	0.000
155	A	160	ILE	0	0.003	0.025	22.438	-0.530	-0.530	0.000	0.000	0.000	0.000
156	A	161	LYS	1	0.924	0.956	25.316	11.342	11.342	0.000	0.000	0.000	0.000
157	A	162	SER	0	-0.011	-0.009	23.930	0.284	0.284	0.000	0.000	0.000	0.000
158	A	163	ASN	0	-0.077	-0.044	26.035	0.370	0.370	0.000	0.000	0.000	0.000
159	A	164	ILE	0	-0.019	-0.012	26.639	-0.454	-0.454	0.000	0.000	0.000	0.000
160	A	165	HIS	0	0.010	-0.011	27.356	0.711	0.711	0.000	0.000	0.000	0.000
161	A	166	PHE	0	0.012	0.003	27.767	-0.334	-0.334	0.000	0.000	0.000	0.000
162	A	167	ILE	0	-0.013	-0.012	27.702	0.426	0.426	0.000	0.000	0.000	0.000
163	A	168	GLU	-1	-0.758	-0.857	29.300	-9.244	-9.244	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.018	-0.019	31.349	0.120	0.120	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.008	0.012	32.651	0.240	0.240	0.000	0.000	0.000	0.000
166	A	171	ILE	0	-0.101	-0.050	35.262	0.323	0.323	0.000	0.000	0.000	0.000
167	A	172	GLN	0	0.015	0.010	34.818	-0.169	-0.169	0.000	0.000	0.000	0.000
168	A	173	THR	0	-0.013	-0.014	36.996	0.190	0.190	0.000	0.000	0.000	0.000
169	A	174	GLU	-1	-0.959	-0.977	35.316	-8.739	-8.739	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.006	-0.010	36.258	-0.154	-0.154	0.000	0.000	0.000	0.000
171	A	176	SER	0	-0.001	0.002	36.204	0.263	0.263	0.000	0.000	0.000	0.000
172	A	177	GLY	0	0.010	-0.009	37.358	-0.132	-0.132	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.006	-0.003	35.141	-0.035	-0.035	0.000	0.000	0.000	0.000
174	A	179	MET	0	0.030	0.017	32.064	-0.237	-0.237	0.000	0.000	0.000	0.000
175	A	180	VAL	0	-0.012	-0.006	33.678	-0.147	-0.147	0.000	0.000	0.000	0.000
176	A	181	LEU	0	-0.034	-0.018	35.882	0.003	0.003	0.000	0.000	0.000	0.000
177	A	182	GLN	0	0.027	0.032	30.317	-0.240	-0.240	0.000	0.000	0.000	0.000
178	A	183	LYS	1	0.810	0.902	30.351	8.529	8.529	0.000	0.000	0.000	0.000
179	A	184	TRP	0	0.021	-0.010	23.437	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	185	GLN	0	-0.031	0.002	30.340	0.036	0.036	0.000	0.000	0.000	0.000
181	A	186	ASP	-1	-0.894	-0.948	31.059	-10.264	-10.264	0.000	0.000	0.000	0.000
182	A	187	ALA	0	-0.010	-0.010	27.332	-0.079	-0.079	0.000	0.000	0.000	0.000
183	A	188	ALA	0	0.057	0.039	27.984	-0.424	-0.424	0.000	0.000	0.000	0.000
184	A	189	GLU	-1	-0.990	-0.997	28.876	-10.650	-10.650	0.000	0.000	0.000	0.000
185	A	190	GLU	-1	-0.925	-0.969	30.972	-9.804	-9.804	0.000	0.000	0.000	0.000
186	A	191	GLY	0	0.003	0.016	31.414	0.317	0.317	0.000	0.000	0.000	0.000
187	A	192	TYR	0	-0.043	-0.051	31.116	-0.230	-0.230	0.000	0.000	0.000	0.000
188	A	193	ALA	0	-0.043	-0.012	32.123	0.375	0.375	0.000	0.000	0.000	0.000
189	A	194	GLU	-1	-0.865	-0.918	32.110	-9.110	-9.110	0.000	0.000	0.000	0.000
190	A	195	TYR	0	-0.073	-0.055	31.422	0.415	0.415	0.000	0.000	0.000	0.000
191	A	196	THR	0	-0.047	-0.030	33.428	-0.164	-0.164	0.000	0.000	0.000	0.000
192	A	197	GLY	0	0.014	0.016	32.552	0.083	0.083	0.000	0.000	0.000	0.000
193	A	198	TYR	0	-0.053	-0.046	32.765	0.348	0.348	0.000	0.000	0.000	0.000
194	A	199	GLY	0	0.062	0.031	32.389	-0.316	-0.316	0.000	0.000	0.000	0.000
195	A	200	ALA	0	0.015	0.006	33.188	0.061	0.061	0.000	0.000	0.000	0.000
196	A	201	HIS	0	0.050	0.017	26.282	-0.562	-0.562	0.000	0.000	0.000	0.000
197	A	202	LYS	1	0.839	0.909	27.251	9.637	9.637	0.000	0.000	0.000	0.000
198	A	203	ASP	-1	-0.819	-0.884	27.358	-10.126	-10.126	0.000	0.000	0.000	0.000
199	A	204	MET	0	-0.076	-0.001	27.521	-0.110	-0.110	0.000	0.000	0.000	0.000
200	A	205	LEU	0	-0.005	-0.008	22.768	0.046	0.046	0.000	0.000	0.000	0.000
201	A	206	GLU	-1	-0.910	-0.945	24.575	-12.570	-12.570	0.000	0.000	0.000	0.000
202	A	207	GLY	0	0.005	-0.007	27.287	0.419	0.419	0.000	0.000	0.000	0.000
203	A	208	GLU	-1	-0.985	-1.006	30.497	-8.572	-8.572	0.000	0.000	0.000	0.000
204	A	209	PHE	0	-0.022	-0.014	30.809	0.222	0.222	0.000	0.000	0.000	0.000
205	A	210	ALA	0	0.033	0.042	27.251	-0.080	-0.080	0.000	0.000	0.000	0.000
206	A	211	GLU	-1	-0.967	-0.980	28.757	-9.037	-9.037	0.000	0.000	0.000	0.000
207	A	212	LYS	1	0.898	0.953	31.349	8.528	8.528	0.000	0.000	0.000	0.000
208	A	213	ASN	0	0.018	-0.016	28.906	0.315	0.315	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.022	0.016	27.597	-0.175	-0.175	0.000	0.000	0.000	0.000
210	A	215	ASN	0	-0.015	-0.013	28.678	-0.131	-0.131	0.000	0.000	0.000	0.000
211	A	216	ILE	0	-0.044	-0.004	30.879	0.138	0.138	0.000	0.000	0.000	0.000
212	A	217	ILE	0	0.029	0.008	24.858	-0.053	-0.053	0.000	0.000	0.000	0.000
213	A	218	LEU	0	-0.009	0.002	28.058	-0.190	-0.190	0.000	0.000	0.000	0.000
214	A	219	ASN	0	-0.023	-0.019	29.582	0.163	0.163	0.000	0.000	0.000	0.000
215	A	220	ILE	0	-0.042	-0.005	28.057	0.161	0.161	0.000	0.000	0.000	0.000
216	A	221	LEU	0	0.025	0.008	24.299	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	222	ASP	-1	-0.938	-0.978	28.475	-9.924	-9.924	0.000	0.000	0.000	0.000
218	A	223	LYS	1	0.815	0.902	31.821	8.963	8.963	0.000	0.000	0.000	0.000
219	A	224	ILE	-1	-0.907	-0.912	26.699	-9.930	-9.930	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:SER)