FMO DATABASE

FMODB ID: Y7YZ2

Calculation Name: 6PQC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: cefotaxime, c3' cleaved, open, bound form | 2-(n-morpholino)-ethanesulfonic acid | (4s)-2-methyl-2,4-pentanediol

Ligand 3-letter code: CEF | MES | MPD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6PQC

Chain ID: A

ChEMBL ID:

UniProt ID: A0A160

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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3509581.957254
FMO2-HF: Nuclear repulsion	3408384.168229
FMO2-HF: Total energy	-101197.789025
FMO2-MP2: Total energy	-101492.34872

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:59:SER)

Summations of interaction energy for fragment #1(A:59: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.
-110.181	-110.192	21.117	-11.881	-9.226	-0.13

Interaction energy analysis for fragmet #1(A:59:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.756 / q_NPA : 0.851

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	61	ASN	0	0.005	0.021	1.786	-17.893	-17.539	8.851	-4.865	-4.340	-0.050
4	A	62	ILE	0	0.001	-0.005	4.291	3.775	3.881	-0.001	-0.033	-0.072	0.000
26	A	84	LYS	1	0.937	0.949	2.877	40.385	41.326	0.210	-0.480	-0.672	-0.002
27	A	85	GLU	-1	-0.788	-0.828	1.743	-89.440	-91.359	12.058	-6.343	-3.796	-0.078
28	A	86	TYR	0	0.000	-0.016	3.665	13.127	13.640	0.000	-0.149	-0.364	0.000
29	A	87	ASN	0	0.006	-0.007	5.349	-9.910	-9.916	-0.001	-0.011	0.018	0.000
5	A	63	VAL	0	-0.018	-0.006	7.542	0.294	0.294	0.000	0.000	0.000	0.000
6	A	64	ASP	-1	-0.808	-0.909	9.990	-16.397	-16.397	0.000	0.000	0.000	0.000
7	A	65	TYR	0	0.028	0.011	11.311	-0.993	-0.993	0.000	0.000	0.000	0.000
8	A	66	SER	0	-0.026	-0.030	16.189	1.062	1.062	0.000	0.000	0.000	0.000
9	A	67	ASP	-1	-0.785	-0.873	18.502	-15.220	-15.220	0.000	0.000	0.000	0.000
10	A	68	CYS	0	-0.034	-0.011	19.028	0.572	0.572	0.000	0.000	0.000	0.000
11	A	69	PHE	0	-0.026	-0.025	17.849	0.156	0.156	0.000	0.000	0.000	0.000
12	A	70	GLU	-1	-0.908	-0.943	22.143	-10.915	-10.915	0.000	0.000	0.000	0.000
13	A	71	GLY	0	-0.010	-0.001	23.964	0.494	0.494	0.000	0.000	0.000	0.000
14	A	72	ILE	0	-0.065	-0.018	24.964	0.228	0.228	0.000	0.000	0.000	0.000
15	A	73	SER	0	-0.019	-0.033	23.411	-0.670	-0.670	0.000	0.000	0.000	0.000
16	A	74	GLY	0	0.037	-0.002	21.420	0.343	0.343	0.000	0.000	0.000	0.000
17	A	75	GLY	0	-0.006	0.013	17.298	-0.342	-0.342	0.000	0.000	0.000	0.000
18	A	76	ALA	0	-0.013	-0.007	15.218	0.849	0.849	0.000	0.000	0.000	0.000
19	A	77	ILE	0	-0.049	-0.011	9.894	-1.679	-1.679	0.000	0.000	0.000	0.000
20	A	78	PHE	0	0.073	0.029	10.621	2.291	2.291	0.000	0.000	0.000	0.000
21	A	79	CYS	0	-0.086	-0.042	7.070	-3.481	-3.481	0.000	0.000	0.000	0.000
22	A	80	ASN	0	0.045	0.038	7.190	4.644	4.644	0.000	0.000	0.000	0.000
23	A	81	THR	0	-0.028	-0.031	7.006	-4.920	-4.920	0.000	0.000	0.000	0.000
24	A	82	LYS	1	0.900	0.963	9.076	21.638	21.638	0.000	0.000	0.000	0.000
25	A	83	ASN	0	0.002	-0.001	6.173	-5.464	-5.464	0.000	0.000	0.000	0.000
30	A	88	ILE	0	-0.023	-0.023	7.503	3.694	3.694	0.000	0.000	0.000	0.000
31	A	89	TYR	0	0.057	0.047	10.102	-0.184	-0.184	0.000	0.000	0.000	0.000
32	A	90	ASN	0	0.016	-0.018	13.060	0.367	0.367	0.000	0.000	0.000	0.000
33	A	91	LYS	1	0.904	0.917	10.397	25.434	25.434	0.000	0.000	0.000	0.000
34	A	92	GLU	-1	-0.905	-0.939	14.092	-15.520	-15.520	0.000	0.000	0.000	0.000
35	A	93	LEU	0	-0.001	0.024	17.471	0.425	0.425	0.000	0.000	0.000	0.000
36	A	94	ILE	0	-0.022	-0.009	12.791	0.284	0.284	0.000	0.000	0.000	0.000
37	A	95	GLU	-1	-0.812	-0.902	12.338	-25.075	-25.075	0.000	0.000	0.000	0.000
38	A	96	THR	0	-0.038	-0.018	16.220	1.068	1.068	0.000	0.000	0.000	0.000
39	A	97	ARG	1	0.793	0.876	19.884	14.962	14.962	0.000	0.000	0.000	0.000
40	A	98	ARG	1	0.941	0.967	21.998	13.183	13.183	0.000	0.000	0.000	0.000
41	A	99	SER	0	0.092	0.066	24.680	-0.145	-0.145	0.000	0.000	0.000	0.000
42	A	100	PRO	0	0.014	0.027	24.633	-0.193	-0.193	0.000	0.000	0.000	0.000
43	A	101	CYS	0	0.026	0.026	25.838	0.101	0.101	0.000	0.000	0.000	0.000
44	A	102	SER	0	-0.036	-0.036	28.819	0.027	0.027	0.000	0.000	0.000	0.000
45	A	103	THR	0	0.011	-0.001	23.481	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	104	PHE	0	0.070	0.030	25.807	-0.113	-0.113	0.000	0.000	0.000	0.000
47	A	105	LYS	1	0.860	0.970	27.301	10.093	10.093	0.000	0.000	0.000	0.000
48	A	106	ILE	0	0.025	0.032	22.731	0.301	0.301	0.000	0.000	0.000	0.000
49	A	107	VAL	0	0.039	0.018	24.034	0.198	0.198	0.000	0.000	0.000	0.000
50	A	108	SER	0	-0.028	-0.032	26.648	0.394	0.394	0.000	0.000	0.000	0.000
51	A	109	THR	0	0.024	-0.003	29.585	0.522	0.522	0.000	0.000	0.000	0.000
52	A	110	LEU	0	0.008	0.016	24.954	0.294	0.294	0.000	0.000	0.000	0.000
53	A	111	ILE	0	0.005	0.003	29.081	0.262	0.262	0.000	0.000	0.000	0.000
54	A	112	GLY	0	0.001	-0.004	31.483	0.297	0.297	0.000	0.000	0.000	0.000
55	A	113	LEU	0	-0.023	-0.016	30.969	0.267	0.267	0.000	0.000	0.000	0.000
56	A	114	GLU	-1	-0.955	-0.973	31.303	-9.770	-9.770	0.000	0.000	0.000	0.000
57	A	115	LYS	1	0.802	0.890	33.421	9.031	9.031	0.000	0.000	0.000	0.000
58	A	116	GLY	0	0.026	0.027	36.494	0.268	0.268	0.000	0.000	0.000	0.000
59	A	117	VAL	0	-0.081	-0.032	37.897	0.248	0.248	0.000	0.000	0.000	0.000
60	A	118	ILE	0	-0.044	-0.020	34.169	0.178	0.178	0.000	0.000	0.000	0.000
61	A	119	ASN	0	-0.010	-0.022	37.282	-0.171	-0.171	0.000	0.000	0.000	0.000
62	A	120	SER	0	0.037	0.022	36.049	-0.080	-0.080	0.000	0.000	0.000	0.000
63	A	121	LYS	1	0.858	0.910	34.164	9.298	9.298	0.000	0.000	0.000	0.000
64	A	122	GLU	-1	-0.854	-0.937	35.986	-8.231	-8.231	0.000	0.000	0.000	0.000
65	A	123	SER	0	-0.056	-0.009	38.453	0.239	0.239	0.000	0.000	0.000	0.000
66	A	124	VAL	0	0.026	0.019	39.903	-0.134	-0.134	0.000	0.000	0.000	0.000
67	A	125	MET	0	-0.029	0.003	39.841	0.043	0.043	0.000	0.000	0.000	0.000
68	A	126	GLY	0	-0.001	-0.002	42.855	0.100	0.100	0.000	0.000	0.000	0.000
69	A	127	TYR	0	-0.076	-0.054	46.306	0.037	0.037	0.000	0.000	0.000	0.000
70	A	128	ASP	-1	-0.890	-0.931	47.488	-6.620	-6.620	0.000	0.000	0.000	0.000
71	A	129	GLY	0	0.005	0.008	50.117	0.143	0.143	0.000	0.000	0.000	0.000
72	A	130	THR	0	-0.059	-0.037	48.263	0.093	0.093	0.000	0.000	0.000	0.000
73	A	131	ASP	-1	-0.883	-0.919	48.948	-6.329	-6.329	0.000	0.000	0.000	0.000
74	A	132	TYR	0	-0.019	-0.041	44.808	-0.209	-0.209	0.000	0.000	0.000	0.000
75	A	133	PRO	0	0.015	0.008	44.733	0.033	0.033	0.000	0.000	0.000	0.000
76	A	134	ASN	0	-0.011	0.007	39.927	0.191	0.191	0.000	0.000	0.000	0.000
77	A	135	LYS	1	0.996	0.979	43.933	7.364	7.364	0.000	0.000	0.000	0.000
78	A	136	ASN	0	-0.050	-0.033	40.692	0.324	0.324	0.000	0.000	0.000	0.000
79	A	137	TRP	0	0.007	-0.006	38.053	-0.056	-0.056	0.000	0.000	0.000	0.000
80	A	138	ASN	0	-0.022	0.001	43.408	0.114	0.114	0.000	0.000	0.000	0.000
81	A	139	LYS	1	0.913	0.951	42.645	7.722	7.722	0.000	0.000	0.000	0.000
82	A	140	ASN	0	0.027	0.004	45.386	-0.211	-0.211	0.000	0.000	0.000	0.000
83	A	141	LEU	0	-0.040	-0.010	39.717	0.015	0.015	0.000	0.000	0.000	0.000
84	A	142	SER	0	0.027	-0.003	39.431	-0.092	-0.092	0.000	0.000	0.000	0.000
85	A	143	LEU	0	0.028	0.015	33.462	-0.096	-0.096	0.000	0.000	0.000	0.000
86	A	144	GLU	-1	-0.760	-0.864	34.026	-9.634	-9.634	0.000	0.000	0.000	0.000
87	A	145	GLU	-1	-0.801	-0.882	34.766	-8.029	-8.029	0.000	0.000	0.000	0.000
88	A	146	ALA	0	-0.018	-0.006	36.435	-0.119	-0.119	0.000	0.000	0.000	0.000
89	A	147	PHE	0	-0.013	-0.005	26.785	-0.172	-0.172	0.000	0.000	0.000	0.000
90	A	148	LYS	1	0.840	0.909	31.274	9.790	9.790	0.000	0.000	0.000	0.000
91	A	149	GLU	-1	-0.839	-0.909	33.254	-8.463	-8.463	0.000	0.000	0.000	0.000
92	A	150	SER	0	-0.034	-0.019	32.596	-0.096	-0.096	0.000	0.000	0.000	0.000
93	A	151	CYS	0	-0.064	-0.009	34.059	0.082	0.082	0.000	0.000	0.000	0.000
94	A	152	VAL	0	-0.006	-0.011	36.306	-0.149	-0.149	0.000	0.000	0.000	0.000
95	A	153	TRP	0	0.002	-0.001	38.046	-0.095	-0.095	0.000	0.000	0.000	0.000
96	A	154	TYR	0	-0.014	-0.021	36.723	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	155	TYR	0	0.046	-0.019	32.176	0.077	0.077	0.000	0.000	0.000	0.000
98	A	156	LYS	1	0.843	0.936	36.733	8.055	8.055	0.000	0.000	0.000	0.000
99	A	157	LYS	1	0.853	0.925	38.857	7.184	7.184	0.000	0.000	0.000	0.000
100	A	158	LEU	0	-0.004	-0.004	34.892	0.107	0.107	0.000	0.000	0.000	0.000
101	A	159	ILE	0	0.026	0.006	33.361	0.006	0.006	0.000	0.000	0.000	0.000
102	A	160	ASN	0	0.004	0.006	37.022	-0.141	-0.141	0.000	0.000	0.000	0.000
103	A	161	LYS	1	0.909	0.963	39.862	7.603	7.603	0.000	0.000	0.000	0.000
104	A	162	VAL	0	-0.029	-0.007	34.971	0.019	0.019	0.000	0.000	0.000	0.000
105	A	163	ASP	-1	-0.807	-0.871	37.683	-8.582	-8.582	0.000	0.000	0.000	0.000
106	A	164	ALA	0	0.087	0.022	35.889	-0.248	-0.248	0.000	0.000	0.000	0.000
107	A	165	LYS	1	0.962	0.986	34.473	8.229	8.229	0.000	0.000	0.000	0.000
108	A	166	SER	0	-0.013	-0.034	33.524	-0.279	-0.279	0.000	0.000	0.000	0.000
109	A	167	VAL	0	-0.020	-0.003	31.096	-0.329	-0.329	0.000	0.000	0.000	0.000
110	A	168	GLN	0	-0.073	-0.049	28.720	-0.068	-0.068	0.000	0.000	0.000	0.000
111	A	169	ASN	0	0.014	-0.001	28.748	-0.360	-0.360	0.000	0.000	0.000	0.000
112	A	170	ILE	0	0.039	0.028	27.105	-0.391	-0.391	0.000	0.000	0.000	0.000
113	A	171	LEU	0	-0.045	-0.025	25.416	-0.628	-0.628	0.000	0.000	0.000	0.000
114	A	172	ASP	-1	-0.817	-0.907	24.019	-12.215	-12.215	0.000	0.000	0.000	0.000
115	A	173	ASP	-1	-0.962	-0.979	23.229	-12.718	-12.718	0.000	0.000	0.000	0.000
116	A	174	LEU	0	-0.117	-0.069	21.194	-0.771	-0.771	0.000	0.000	0.000	0.000
117	A	175	LYS	1	0.928	0.972	17.619	15.730	15.730	0.000	0.000	0.000	0.000
118	A	176	TYR	0	0.054	0.016	19.955	-0.695	-0.695	0.000	0.000	0.000	0.000
119	A	177	GLY	0	0.016	-0.004	20.610	0.632	0.632	0.000	0.000	0.000	0.000
120	A	178	ASN	0	-0.069	-0.060	21.706	-0.196	-0.196	0.000	0.000	0.000	0.000
121	A	179	CYS	0	-0.048	0.002	23.870	0.275	0.275	0.000	0.000	0.000	0.000
122	A	180	ASP	-1	-0.799	-0.864	26.446	-9.709	-9.709	0.000	0.000	0.000	0.000
123	A	181	ILE	0	-0.008	-0.004	29.699	0.050	0.050	0.000	0.000	0.000	0.000
124	A	182	SER	0	-0.052	-0.047	32.461	0.395	0.395	0.000	0.000	0.000	0.000
125	A	183	GLU	-1	-0.863	-0.891	34.811	-8.582	-8.582	0.000	0.000	0.000	0.000
126	A	184	TRP	0	-0.018	-0.016	34.805	-0.231	-0.231	0.000	0.000	0.000	0.000
127	A	185	GLU	-1	-0.885	-0.977	37.299	-8.019	-8.019	0.000	0.000	0.000	0.000
128	A	186	GLY	0	-0.048	-0.011	36.501	0.030	0.030	0.000	0.000	0.000	0.000
129	A	187	ASP	-1	-0.760	-0.863	36.355	-8.400	-8.400	0.000	0.000	0.000	0.000
130	A	188	LEU	0	-0.028	-0.021	38.315	0.168	0.168	0.000	0.000	0.000	0.000
131	A	189	LYS	1	0.876	0.928	36.997	8.800	8.800	0.000	0.000	0.000	0.000
132	A	190	ASN	0	-0.062	-0.035	38.485	0.298	0.298	0.000	0.000	0.000	0.000
133	A	191	GLY	0	0.022	0.011	42.090	0.070	0.070	0.000	0.000	0.000	0.000
134	A	192	LYS	1	0.886	0.949	38.596	8.513	8.513	0.000	0.000	0.000	0.000
135	A	193	GLY	0	0.029	0.018	44.034	0.018	0.018	0.000	0.000	0.000	0.000
136	A	194	HIS	0	0.063	0.018	42.786	-0.252	-0.252	0.000	0.000	0.000	0.000
137	A	195	LEU	0	-0.031	-0.006	40.868	-0.206	-0.206	0.000	0.000	0.000	0.000
138	A	196	ASN	0	-0.035	-0.021	37.856	-0.351	-0.351	0.000	0.000	0.000	0.000
139	A	197	GLY	0	0.081	0.034	36.012	0.147	0.147	0.000	0.000	0.000	0.000
140	A	198	PHE	0	0.051	0.039	30.534	-0.245	-0.245	0.000	0.000	0.000	0.000
141	A	199	TRP	0	-0.014	0.005	29.492	-0.220	-0.220	0.000	0.000	0.000	0.000
142	A	200	LEU	0	-0.106	-0.052	30.182	-0.319	-0.319	0.000	0.000	0.000	0.000
143	A	201	GLU	0	-0.065	-0.083	30.061	0.301	0.301	0.000	0.000	0.000	0.000
144	A	202	SER	0	-0.031	-0.037	31.694	0.257	0.257	0.000	0.000	0.000	0.000
145	A	203	SER	0	-0.023	-0.018	30.980	-0.218	-0.218	0.000	0.000	0.000	0.000
146	A	204	LEU	0	-0.030	0.022	26.404	-0.378	-0.378	0.000	0.000	0.000	0.000
147	A	205	GLN	0	-0.041	-0.053	25.196	-0.132	-0.132	0.000	0.000	0.000	0.000
148	A	206	ILE	0	-0.018	-0.002	19.704	-0.193	-0.193	0.000	0.000	0.000	0.000
149	A	207	SER	0	0.005	-0.007	17.166	-0.128	-0.128	0.000	0.000	0.000	0.000
150	A	208	PRO	0	-0.006	-0.012	16.282	-0.213	-0.213	0.000	0.000	0.000	0.000
151	A	209	LYS	1	0.916	0.960	9.723	27.456	27.456	0.000	0.000	0.000	0.000
152	A	210	GLU	-1	-0.720	-0.819	13.792	-17.432	-17.432	0.000	0.000	0.000	0.000
153	A	211	GLN	0	0.002	0.006	16.217	0.309	0.309	0.000	0.000	0.000	0.000
154	A	212	VAL	0	-0.001	0.012	11.268	0.363	0.363	0.000	0.000	0.000	0.000
155	A	213	GLN	0	-0.034	-0.023	10.366	1.392	1.392	0.000	0.000	0.000	0.000
156	A	214	THR	0	0.000	-0.006	14.226	0.788	0.788	0.000	0.000	0.000	0.000
157	A	215	MET	0	-0.047	-0.020	16.433	0.953	0.953	0.000	0.000	0.000	0.000
158	A	216	ALA	0	0.038	0.015	13.206	0.506	0.506	0.000	0.000	0.000	0.000
159	A	217	LYS	1	0.855	0.933	15.166	16.346	16.346	0.000	0.000	0.000	0.000
160	A	218	ILE	0	-0.032	-0.020	17.400	0.937	0.937	0.000	0.000	0.000	0.000
161	A	219	PHE	0	-0.049	-0.047	18.380	0.902	0.902	0.000	0.000	0.000	0.000
162	A	220	GLU	-1	-0.792	-0.856	14.250	-20.409	-20.409	0.000	0.000	0.000	0.000
163	A	221	GLY	0	-0.006	0.007	17.760	0.422	0.422	0.000	0.000	0.000	0.000
164	A	222	ASP	-1	-0.913	-0.929	16.396	-18.052	-18.052	0.000	0.000	0.000	0.000
165	A	223	THR	0	-0.089	-0.068	20.009	0.321	0.321	0.000	0.000	0.000	0.000
166	A	224	ASN	0	0.032	0.010	23.282	0.036	0.036	0.000	0.000	0.000	0.000
167	A	225	PHE	0	0.012	0.018	24.717	0.502	0.502	0.000	0.000	0.000	0.000
168	A	226	LYS	1	1.017	1.011	26.898	9.044	9.044	0.000	0.000	0.000	0.000
169	A	227	LYS	1	0.945	0.951	25.838	11.593	11.593	0.000	0.000	0.000	0.000
170	A	228	GLU	-1	-0.932	-0.959	27.882	-9.413	-9.413	0.000	0.000	0.000	0.000
171	A	229	HIS	0	0.045	0.013	29.362	-0.160	-0.160	0.000	0.000	0.000	0.000
172	A	230	ILE	0	0.028	0.016	23.397	-0.064	-0.064	0.000	0.000	0.000	0.000
173	A	231	ASN	0	-0.037	-0.023	25.813	-0.076	-0.076	0.000	0.000	0.000	0.000
174	A	232	ILE	0	0.045	0.029	28.031	0.055	0.055	0.000	0.000	0.000	0.000
175	A	233	LEU	0	-0.021	-0.022	25.818	0.076	0.076	0.000	0.000	0.000	0.000
176	A	234	ARG	1	0.824	0.886	20.795	14.271	14.271	0.000	0.000	0.000	0.000
177	A	235	ASP	-1	-0.862	-0.900	26.167	-9.983	-9.983	0.000	0.000	0.000	0.000
178	A	236	ILE	0	-0.021	-0.020	29.535	0.073	0.073	0.000	0.000	0.000	0.000
179	A	237	MET	0	-0.043	-0.017	22.067	0.029	0.029	0.000	0.000	0.000	0.000
180	A	238	ALA	0	0.012	0.028	26.025	-0.449	-0.449	0.000	0.000	0.000	0.000
181	A	239	ILE	0	-0.102	-0.059	24.078	0.527	0.527	0.000	0.000	0.000	0.000
182	A	240	ASP	-1	-0.830	-0.909	26.910	-10.847	-10.847	0.000	0.000	0.000	0.000
183	A	241	VAL	0	-0.027	-0.023	23.675	-0.085	-0.085	0.000	0.000	0.000	0.000
184	A	242	ASN	0	-0.040	-0.030	26.632	0.079	0.079	0.000	0.000	0.000	0.000
185	A	243	ASP	-1	-0.850	-0.944	23.692	-13.249	-13.249	0.000	0.000	0.000	0.000
186	A	244	ALA	0	-0.006	0.004	25.408	-0.292	-0.292	0.000	0.000	0.000	0.000
187	A	245	ASN	0	-0.029	-0.001	22.939	0.267	0.267	0.000	0.000	0.000	0.000
188	A	246	ILE	0	-0.025	-0.009	19.282	-0.745	-0.745	0.000	0.000	0.000	0.000
189	A	247	ASN	0	-0.039	-0.001	21.401	1.001	1.001	0.000	0.000	0.000	0.000
190	A	248	VAL	0	0.011	-0.007	20.565	-0.958	-0.958	0.000	0.000	0.000	0.000
191	A	249	TYR	0	-0.040	-0.038	20.963	1.076	1.076	0.000	0.000	0.000	0.000
192	A	250	GLY	0	0.001	-0.015	21.354	-0.920	-0.920	0.000	0.000	0.000	0.000
193	A	251	LYS	1	0.791	0.913	23.245	11.773	11.773	0.000	0.000	0.000	0.000
194	A	252	THR	0	0.018	0.017	24.486	-0.434	-0.434	0.000	0.000	0.000	0.000
195	A	253	GLY	0	0.004	0.010	26.338	0.315	0.315	0.000	0.000	0.000	0.000
196	A	254	THR	0	-0.028	-0.042	27.560	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	255	GLY	0	0.059	0.034	30.253	0.259	0.259	0.000	0.000	0.000	0.000
198	A	256	PHE	0	0.017	0.009	31.439	-0.121	-0.121	0.000	0.000	0.000	0.000
199	A	257	ASP	-1	-0.749	-0.852	30.169	-10.260	-10.260	0.000	0.000	0.000	0.000
200	A	258	GLU	-1	-0.809	-0.918	32.498	-8.436	-8.436	0.000	0.000	0.000	0.000
201	A	259	LYS	1	0.898	0.972	31.575	10.305	10.305	0.000	0.000	0.000	0.000
202	A	260	ASN	0	-0.076	-0.062	29.465	0.295	0.295	0.000	0.000	0.000	0.000
203	A	261	LYS	1	0.787	0.891	32.556	8.507	8.507	0.000	0.000	0.000	0.000
204	A	262	ARG	1	0.925	0.965	26.878	11.600	11.600	0.000	0.000	0.000	0.000
205	A	263	VAL	0	0.000	0.006	27.742	0.155	0.155	0.000	0.000	0.000	0.000
206	A	264	ASP	-1	-0.811	-0.898	26.749	-12.521	-12.521	0.000	0.000	0.000	0.000
207	A	265	ALA	0	-0.041	-0.005	27.106	0.172	0.172	0.000	0.000	0.000	0.000
208	A	266	TRP	0	-0.002	-0.022	19.825	-0.824	-0.824	0.000	0.000	0.000	0.000
209	A	267	PHE	0	0.027	0.001	21.462	0.790	0.790	0.000	0.000	0.000	0.000
210	A	268	VAL	0	-0.005	0.000	18.769	-0.873	-0.873	0.000	0.000	0.000	0.000
211	A	269	GLY	0	0.027	0.000	18.504	1.095	1.095	0.000	0.000	0.000	0.000
212	A	270	MET	0	-0.055	-0.001	16.712	-1.354	-1.354	0.000	0.000	0.000	0.000
213	A	271	LEU	0	0.024	0.018	14.911	1.099	1.099	0.000	0.000	0.000	0.000
214	A	272	GLU	-1	-0.788	-0.849	16.274	-16.181	-16.181	0.000	0.000	0.000	0.000
215	A	273	ARG	1	0.937	0.955	11.970	22.953	22.953	0.000	0.000	0.000	0.000
216	A	274	GLU	-1	-0.878	-0.944	16.484	-16.935	-16.935	0.000	0.000	0.000	0.000
217	A	275	GLY	0	-0.026	-0.004	17.399	-0.429	-0.429	0.000	0.000	0.000	0.000
218	A	276	ASP	-1	-0.857	-0.919	12.405	-26.286	-26.286	0.000	0.000	0.000	0.000
219	A	277	THR	0	-0.051	-0.038	13.092	1.527	1.527	0.000	0.000	0.000	0.000
220	A	278	TYR	0	-0.067	-0.057	8.771	-0.921	-0.921	0.000	0.000	0.000	0.000
221	A	279	TYR	0	-0.035	-0.048	12.069	2.421	2.421	0.000	0.000	0.000	0.000
222	A	280	PHE	0	0.003	-0.017	12.502	-1.999	-1.999	0.000	0.000	0.000	0.000
223	A	281	ALA	0	-0.027	-0.015	14.951	1.551	1.551	0.000	0.000	0.000	0.000
224	A	282	ILE	0	-0.003	0.012	16.441	-1.003	-1.003	0.000	0.000	0.000	0.000
225	A	283	LYS	1	0.801	0.904	18.975	14.318	14.318	0.000	0.000	0.000	0.000
226	A	284	SER	0	0.038	0.003	21.247	-0.129	-0.129	0.000	0.000	0.000	0.000
227	A	285	ASP	-1	-0.868	-0.940	24.006	-13.087	-13.087	0.000	0.000	0.000	0.000
228	A	286	ASP	-1	-0.768	-0.867	25.793	-10.768	-10.768	0.000	0.000	0.000	0.000
229	A	287	SER	0	-0.024	-0.005	28.121	0.252	0.252	0.000	0.000	0.000	0.000
230	A	288	ASN	0	-0.019	-0.012	31.345	0.465	0.465	0.000	0.000	0.000	0.000
231	A	289	LYS	1	0.887	0.927	32.248	8.360	8.360	0.000	0.000	0.000	0.000
232	A	290	GLU	-1	-0.916	-0.945	34.198	-8.849	-8.849	0.000	0.000	0.000	0.000
233	A	291	ILE	0	-0.046	-0.011	27.515	-0.149	-0.149	0.000	0.000	0.000	0.000
234	A	292	THR	0	0.014	-0.004	30.344	-0.107	-0.107	0.000	0.000	0.000	0.000
235	A	293	GLY	0	0.029	0.003	27.129	-0.308	-0.308	0.000	0.000	0.000	0.000
236	A	294	PRO	0	-0.035	-0.035	27.001	-0.412	-0.412	0.000	0.000	0.000	0.000
237	A	295	LYS	1	0.887	0.953	27.115	11.254	11.254	0.000	0.000	0.000	0.000
238	A	296	VAL	0	-0.006	-0.006	22.665	-0.325	-0.325	0.000	0.000	0.000	0.000
239	A	297	LYS	1	0.931	0.968	22.975	10.964	10.964	0.000	0.000	0.000	0.000
240	A	298	GLU	-1	-0.878	-0.920	23.765	-11.495	-11.495	0.000	0.000	0.000	0.000
241	A	299	ILE	0	-0.003	0.012	20.497	-0.304	-0.304	0.000	0.000	0.000	0.000
242	A	300	ALA	0	-0.015	-0.015	19.322	-0.677	-0.677	0.000	0.000	0.000	0.000
243	A	301	ILE	0	-0.002	-0.002	19.406	-0.634	-0.634	0.000	0.000	0.000	0.000
244	A	302	ASN	0	0.018	0.010	21.270	-0.070	-0.070	0.000	0.000	0.000	0.000
245	A	303	ILE	0	-0.022	-0.012	15.317	-0.390	-0.390	0.000	0.000	0.000	0.000
246	A	304	ILE	0	-0.024	-0.017	16.662	-0.806	-0.806	0.000	0.000	0.000	0.000
247	A	305	LYS	1	0.862	0.931	17.595	12.519	12.519	0.000	0.000	0.000	0.000
248	A	306	LYS	1	0.827	0.923	17.443	15.816	15.816	0.000	0.000	0.000	0.000
249	A	307	TYR	0	-0.075	-0.072	13.144	-0.213	-0.213	0.000	0.000	0.000	0.000
250	A	308	TYR	0	-0.059	-0.023	10.035	-2.958	-2.958	0.000	0.000	0.000	0.000
251	A	309	SER	0	-0.023	0.009	14.694	-0.066	-0.066	0.000	0.000	0.000	0.000
252	A	310	VAL	-1	-0.934	-0.953	16.090	-16.331	-16.331	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:59:SER)