FMO DATABASE

FMODB ID: ML53Z

Calculation Name: 4ZJP-A-Xray547

Preferred Name:

Target Type:

Ligand Name: beta-d-ribopyranose | 1,2-ethanediol

Ligand 3-letter code: RIP | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ZJP

Chain ID: A

ChEMBL ID:

UniProt ID: A6VKT0

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	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3284493.675093
FMO2-HF: Nuclear repulsion	3187406.739692
FMO2-HF: Total energy	-97086.935402
FMO2-MP2: Total energy	-97375.08837

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:23:MET)

Summations of interaction energy for fragment #1(A:23:MET)

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.
-43.695	-40.313	0.139	-1.571	-1.949	-0.01

Interaction energy analysis for fragmet #1(A:23:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / q_NPA : 0.905

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	25	GLU	-1	-0.800	-0.889	3.114	-44.486	-41.212	0.140	-1.566	-1.848	-0.010
4	A	26	THR	0	0.011	0.003	5.256	3.844	3.952	-0.001	-0.005	-0.101	0.000
5	A	27	ILE	0	0.003	0.017	7.522	0.899	0.899	0.000	0.000	0.000	0.000
6	A	28	ALA	0	0.037	0.014	11.253	0.088	0.088	0.000	0.000	0.000	0.000
7	A	29	LEU	0	-0.012	-0.004	13.581	0.611	0.611	0.000	0.000	0.000	0.000
8	A	30	THR	0	0.019	0.018	16.846	0.083	0.083	0.000	0.000	0.000	0.000
9	A	31	VAL	0	0.005	-0.002	19.688	0.261	0.261	0.000	0.000	0.000	0.000
10	A	32	SER	0	-0.008	-0.001	22.749	0.242	0.242	0.000	0.000	0.000	0.000
11	A	33	THR	0	0.033	0.000	26.003	0.151	0.151	0.000	0.000	0.000	0.000
12	A	34	LEU	0	0.000	-0.004	20.751	-0.201	-0.201	0.000	0.000	0.000	0.000
13	A	35	ASP	-1	-0.958	-0.971	25.414	-9.289	-9.289	0.000	0.000	0.000	0.000
14	A	36	ASN	0	0.025	0.010	28.483	0.393	0.393	0.000	0.000	0.000	0.000
15	A	37	PRO	0	0.052	0.021	28.558	-0.410	-0.410	0.000	0.000	0.000	0.000
16	A	38	PHE	0	0.013	0.021	28.627	-0.336	-0.336	0.000	0.000	0.000	0.000
17	A	39	PHE	0	0.014	-0.007	25.493	-0.309	-0.309	0.000	0.000	0.000	0.000
18	A	40	VAL	0	-0.020	0.004	24.040	-0.631	-0.631	0.000	0.000	0.000	0.000
19	A	41	SER	0	0.045	0.004	23.569	-0.466	-0.466	0.000	0.000	0.000	0.000
20	A	42	LEU	0	-0.041	-0.011	22.011	-0.400	-0.400	0.000	0.000	0.000	0.000
21	A	43	LYS	1	0.853	0.918	18.955	12.847	12.847	0.000	0.000	0.000	0.000
22	A	44	ASP	-1	-0.843	-0.913	19.181	-14.030	-14.030	0.000	0.000	0.000	0.000
23	A	45	GLY	0	-0.019	-0.007	20.152	-0.503	-0.503	0.000	0.000	0.000	0.000
24	A	46	ALA	0	-0.001	0.006	17.770	-0.481	-0.481	0.000	0.000	0.000	0.000
25	A	47	GLN	0	0.022	0.000	13.352	-1.767	-1.767	0.000	0.000	0.000	0.000
26	A	48	LYS	1	0.883	0.948	15.669	12.047	12.047	0.000	0.000	0.000	0.000
27	A	49	LYS	1	0.861	0.922	17.444	14.949	14.949	0.000	0.000	0.000	0.000
28	A	50	ALA	0	-0.020	-0.006	12.484	-0.739	-0.739	0.000	0.000	0.000	0.000
29	A	51	THR	0	-0.026	-0.024	12.780	-1.746	-1.746	0.000	0.000	0.000	0.000
30	A	52	GLU	-1	-0.904	-0.934	13.901	-16.688	-16.688	0.000	0.000	0.000	0.000
31	A	53	LEU	0	-0.019	-0.011	14.435	-0.196	-0.196	0.000	0.000	0.000	0.000
32	A	54	GLY	0	0.019	0.027	10.805	-1.664	-1.664	0.000	0.000	0.000	0.000
33	A	55	TYR	0	-0.055	-0.040	8.649	-5.467	-5.467	0.000	0.000	0.000	0.000
34	A	56	LYS	1	0.904	0.957	5.424	31.396	31.396	0.000	0.000	0.000	0.000
35	A	57	LEU	0	0.027	0.016	8.252	0.045	0.045	0.000	0.000	0.000	0.000
36	A	58	VAL	0	-0.066	-0.034	9.060	0.263	0.263	0.000	0.000	0.000	0.000
37	A	59	VAL	0	0.008	0.002	11.952	0.540	0.540	0.000	0.000	0.000	0.000
38	A	60	LEU	0	-0.034	-0.005	15.389	0.020	0.020	0.000	0.000	0.000	0.000
39	A	61	ASP	-1	-0.798	-0.912	17.962	-11.291	-11.291	0.000	0.000	0.000	0.000
40	A	62	SER	0	0.006	-0.003	21.701	-0.161	-0.161	0.000	0.000	0.000	0.000
41	A	63	GLN	0	-0.030	-0.009	24.142	0.435	0.435	0.000	0.000	0.000	0.000
42	A	64	ASN	0	-0.044	-0.035	27.091	0.239	0.239	0.000	0.000	0.000	0.000
43	A	65	ASP	-1	-0.798	-0.896	27.826	-9.607	-9.607	0.000	0.000	0.000	0.000
44	A	66	PRO	0	0.023	0.006	27.024	-0.405	-0.405	0.000	0.000	0.000	0.000
45	A	67	SER	0	-0.011	-0.021	26.833	-0.246	-0.246	0.000	0.000	0.000	0.000
46	A	68	LYS	1	0.854	0.945	23.878	10.013	10.013	0.000	0.000	0.000	0.000
47	A	69	GLU	-1	-0.775	-0.877	22.578	-11.884	-11.884	0.000	0.000	0.000	0.000
48	A	70	LEU	0	-0.030	-0.014	22.008	-0.576	-0.576	0.000	0.000	0.000	0.000
49	A	71	SER	0	0.007	0.003	21.360	-0.499	-0.499	0.000	0.000	0.000	0.000
50	A	72	ASN	0	-0.024	-0.029	18.403	-0.795	-0.795	0.000	0.000	0.000	0.000
51	A	73	VAL	0	0.011	-0.001	17.111	-1.005	-1.005	0.000	0.000	0.000	0.000
52	A	74	GLU	-1	-0.929	-0.950	17.087	-13.628	-13.628	0.000	0.000	0.000	0.000
53	A	75	ASP	-1	-0.788	-0.873	13.830	-18.827	-18.827	0.000	0.000	0.000	0.000
54	A	76	LEU	0	-0.028	-0.031	12.466	-1.495	-1.495	0.000	0.000	0.000	0.000
55	A	77	THR	0	-0.039	-0.032	12.292	-1.523	-1.523	0.000	0.000	0.000	0.000
56	A	78	VAL	0	-0.035	-0.015	12.268	-1.292	-1.292	0.000	0.000	0.000	0.000
57	A	79	ARG	1	0.748	0.848	8.205	18.785	18.785	0.000	0.000	0.000	0.000
58	A	80	GLY	0	-0.019	0.004	7.763	-2.689	-2.689	0.000	0.000	0.000	0.000
59	A	81	ALA	0	-0.065	-0.033	7.754	-2.947	-2.947	0.000	0.000	0.000	0.000
60	A	82	LYS	1	0.845	0.905	5.877	39.598	39.598	0.000	0.000	0.000	0.000
61	A	83	VAL	0	0.025	0.006	10.276	1.345	1.345	0.000	0.000	0.000	0.000
62	A	84	LEU	0	-0.025	0.003	13.596	-0.675	-0.675	0.000	0.000	0.000	0.000
63	A	85	LEU	0	-0.018	-0.005	16.224	0.900	0.900	0.000	0.000	0.000	0.000
64	A	86	ILE	0	0.031	0.007	18.517	-0.075	-0.075	0.000	0.000	0.000	0.000
65	A	87	ASN	0	-0.001	0.000	21.539	0.447	0.447	0.000	0.000	0.000	0.000
66	A	88	PRO	0	-0.039	-0.007	24.651	0.078	0.078	0.000	0.000	0.000	0.000
67	A	89	THR	0	-0.011	-0.025	26.594	0.419	0.419	0.000	0.000	0.000	0.000
68	A	90	ASP	-1	-0.839	-0.916	28.992	-8.628	-8.628	0.000	0.000	0.000	0.000
69	A	91	SER	0	0.006	-0.024	30.321	-0.224	-0.224	0.000	0.000	0.000	0.000
70	A	92	ALA	0	-0.026	-0.008	31.456	-0.092	-0.092	0.000	0.000	0.000	0.000
71	A	93	ALA	0	-0.008	-0.004	31.163	-0.159	-0.159	0.000	0.000	0.000	0.000
72	A	94	VAL	0	0.028	0.027	25.376	-0.200	-0.200	0.000	0.000	0.000	0.000
73	A	95	SER	0	-0.043	-0.037	26.185	-0.414	-0.414	0.000	0.000	0.000	0.000
74	A	96	ASN	0	-0.035	-0.021	26.769	-0.212	-0.212	0.000	0.000	0.000	0.000
75	A	97	ALA	0	0.040	0.026	22.838	-0.312	-0.312	0.000	0.000	0.000	0.000
76	A	98	VAL	0	0.002	0.000	21.894	-0.635	-0.635	0.000	0.000	0.000	0.000
77	A	99	ALA	0	0.014	0.002	22.050	-0.457	-0.457	0.000	0.000	0.000	0.000
78	A	100	ILE	0	-0.052	-0.020	19.079	-0.088	-0.088	0.000	0.000	0.000	0.000
79	A	101	ALA	0	0.048	0.038	17.738	-0.506	-0.506	0.000	0.000	0.000	0.000
80	A	102	ASN	0	0.011	-0.005	18.193	0.037	0.037	0.000	0.000	0.000	0.000
81	A	103	ARG	1	0.916	0.965	20.379	12.101	12.101	0.000	0.000	0.000	0.000
82	A	104	ASN	0	-0.073	-0.042	15.686	-0.250	-0.250	0.000	0.000	0.000	0.000
83	A	105	LYS	1	0.915	0.958	15.530	14.183	14.183	0.000	0.000	0.000	0.000
84	A	106	ILE	0	0.016	0.034	13.102	-0.718	-0.718	0.000	0.000	0.000	0.000
85	A	107	PRO	0	-0.009	-0.002	14.735	1.182	1.182	0.000	0.000	0.000	0.000
86	A	108	VAL	0	0.015	0.006	16.933	-0.569	-0.569	0.000	0.000	0.000	0.000
87	A	109	ILE	0	-0.006	0.003	18.216	0.466	0.466	0.000	0.000	0.000	0.000
88	A	110	THR	0	-0.012	-0.014	21.266	-0.179	-0.179	0.000	0.000	0.000	0.000
89	A	111	LEU	0	0.021	0.009	20.805	0.089	0.089	0.000	0.000	0.000	0.000
90	A	112	ASP	-1	-0.828	-0.934	25.111	-10.005	-10.005	0.000	0.000	0.000	0.000
91	A	113	ARG	1	0.806	0.895	28.095	10.440	10.440	0.000	0.000	0.000	0.000
92	A	114	GLY	0	0.036	0.024	27.946	-0.394	-0.394	0.000	0.000	0.000	0.000
93	A	115	ALA	0	0.032	0.016	26.980	0.103	0.103	0.000	0.000	0.000	0.000
94	A	116	ALA	0	-0.025	-0.011	29.044	0.106	0.106	0.000	0.000	0.000	0.000
95	A	117	LYS	1	0.910	0.944	30.309	8.992	8.992	0.000	0.000	0.000	0.000
96	A	118	GLY	0	0.045	0.028	26.532	-0.195	-0.195	0.000	0.000	0.000	0.000
97	A	119	GLU	-1	-0.991	-0.992	23.330	-12.461	-12.461	0.000	0.000	0.000	0.000
98	A	120	VAL	0	-0.004	-0.009	23.114	-0.575	-0.575	0.000	0.000	0.000	0.000
99	A	121	VAL	0	-0.012	-0.002	20.381	0.384	0.384	0.000	0.000	0.000	0.000
100	A	122	SER	0	-0.025	-0.036	23.017	0.304	0.304	0.000	0.000	0.000	0.000
101	A	123	HIS	0	0.012	0.033	24.185	-0.513	-0.513	0.000	0.000	0.000	0.000
102	A	124	ILE	0	0.024	0.019	22.804	0.302	0.302	0.000	0.000	0.000	0.000
103	A	125	ALA	0	0.006	-0.002	26.867	-0.107	-0.107	0.000	0.000	0.000	0.000
104	A	126	SER	0	0.019	-0.006	29.845	0.040	0.040	0.000	0.000	0.000	0.000
105	A	127	ASP	-1	-0.849	-0.912	33.118	-8.151	-8.151	0.000	0.000	0.000	0.000
106	A	128	ASN	0	0.055	0.022	33.462	0.266	0.266	0.000	0.000	0.000	0.000
107	A	129	VAL	0	0.013	0.030	37.554	0.209	0.209	0.000	0.000	0.000	0.000
108	A	130	ALA	0	0.007	-0.002	39.999	0.237	0.237	0.000	0.000	0.000	0.000
109	A	131	GLY	0	0.026	-0.011	39.616	0.152	0.152	0.000	0.000	0.000	0.000
110	A	132	GLY	0	0.002	-0.005	40.607	0.126	0.126	0.000	0.000	0.000	0.000
111	A	133	LYS	1	0.797	0.904	42.896	6.674	6.674	0.000	0.000	0.000	0.000
112	A	134	MET	0	-0.014	-0.017	40.669	0.140	0.140	0.000	0.000	0.000	0.000
113	A	135	ALA	0	0.015	0.016	43.595	0.139	0.139	0.000	0.000	0.000	0.000
114	A	136	GLY	0	0.039	0.004	45.538	0.141	0.141	0.000	0.000	0.000	0.000
115	A	137	ASP	-1	-0.796	-0.878	48.407	-6.259	-6.259	0.000	0.000	0.000	0.000
116	A	138	PHE	0	-0.005	-0.002	47.778	0.144	0.144	0.000	0.000	0.000	0.000
117	A	139	ILE	0	0.006	-0.005	48.496	0.128	0.128	0.000	0.000	0.000	0.000
118	A	140	ALA	0	0.020	0.014	51.504	0.124	0.124	0.000	0.000	0.000	0.000
119	A	141	GLN	0	-0.066	-0.021	51.085	0.036	0.036	0.000	0.000	0.000	0.000
120	A	142	LYS	1	0.872	0.943	51.785	6.059	6.059	0.000	0.000	0.000	0.000
121	A	143	LEU	0	-0.047	-0.029	54.473	0.099	0.099	0.000	0.000	0.000	0.000
122	A	144	GLY	0	0.015	0.024	57.100	0.108	0.108	0.000	0.000	0.000	0.000
123	A	145	ASP	-1	-0.788	-0.884	57.485	-5.614	-5.614	0.000	0.000	0.000	0.000
124	A	146	GLY	0	-0.031	-0.010	58.772	0.091	0.091	0.000	0.000	0.000	0.000
125	A	147	ALA	0	-0.050	-0.010	56.266	0.043	0.043	0.000	0.000	0.000	0.000
126	A	148	LYS	1	0.915	0.956	56.942	5.055	5.055	0.000	0.000	0.000	0.000
127	A	149	VAL	0	-0.021	-0.009	51.690	-0.059	-0.059	0.000	0.000	0.000	0.000
128	A	150	ILE	0	-0.004	-0.006	49.228	0.059	0.059	0.000	0.000	0.000	0.000
129	A	151	GLN	0	-0.009	-0.004	44.525	-0.202	-0.202	0.000	0.000	0.000	0.000
130	A	152	LEU	0	-0.011	-0.001	43.669	0.040	0.040	0.000	0.000	0.000	0.000
131	A	153	GLU	-1	-0.824	-0.905	41.918	-7.078	-7.078	0.000	0.000	0.000	0.000
132	A	154	GLY	0	0.055	0.001	37.610	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	155	LEU	0	-0.007	-0.004	33.000	0.157	0.157	0.000	0.000	0.000	0.000
134	A	156	ALA	0	0.043	0.028	36.516	-0.167	-0.167	0.000	0.000	0.000	0.000
135	A	157	GLY	0	0.010	0.022	36.419	0.049	0.049	0.000	0.000	0.000	0.000
136	A	158	THR	0	-0.032	-0.031	32.144	-0.277	-0.277	0.000	0.000	0.000	0.000
137	A	159	SER	0	-0.007	-0.011	32.795	0.108	0.108	0.000	0.000	0.000	0.000
138	A	160	ALA	0	0.046	0.025	33.081	0.232	0.232	0.000	0.000	0.000	0.000
139	A	161	ALA	0	0.016	0.017	35.085	0.198	0.198	0.000	0.000	0.000	0.000
140	A	162	ARG	1	0.829	0.906	36.017	8.425	8.425	0.000	0.000	0.000	0.000
141	A	163	GLU	-1	-0.852	-0.933	35.732	-8.625	-8.625	0.000	0.000	0.000	0.000
142	A	164	ARG	1	0.806	0.896	33.734	8.902	8.902	0.000	0.000	0.000	0.000
143	A	165	GLY	0	0.045	0.021	40.690	0.196	0.196	0.000	0.000	0.000	0.000
144	A	166	GLU	-1	-0.881	-0.936	41.158	-7.462	-7.462	0.000	0.000	0.000	0.000
145	A	167	GLY	0	0.024	0.003	43.021	0.161	0.161	0.000	0.000	0.000	0.000
146	A	168	PHE	0	0.008	0.003	44.369	0.178	0.178	0.000	0.000	0.000	0.000
147	A	169	LYS	1	0.879	0.928	46.538	6.286	6.286	0.000	0.000	0.000	0.000
148	A	170	GLN	0	-0.017	-0.015	45.093	0.173	0.173	0.000	0.000	0.000	0.000
149	A	171	ALA	0	-0.019	-0.002	48.761	0.120	0.120	0.000	0.000	0.000	0.000
150	A	172	ILE	0	-0.006	-0.002	49.765	0.134	0.134	0.000	0.000	0.000	0.000
151	A	173	GLU	-1	-0.871	-0.926	52.619	-5.708	-5.708	0.000	0.000	0.000	0.000
152	A	174	ALA	0	-0.042	-0.014	53.081	0.120	0.120	0.000	0.000	0.000	0.000
153	A	175	HIS	1	0.762	0.855	52.229	6.013	6.013	0.000	0.000	0.000	0.000
154	A	176	LYS	1	0.872	0.921	56.209	5.412	5.412	0.000	0.000	0.000	0.000
155	A	177	PHE	0	-0.024	-0.009	51.514	0.052	0.052	0.000	0.000	0.000	0.000
156	A	178	ASP	-1	-0.855	-0.928	56.549	-5.302	-5.302	0.000	0.000	0.000	0.000
157	A	179	VAL	0	-0.001	-0.008	52.034	-0.058	-0.058	0.000	0.000	0.000	0.000
158	A	180	LEU	0	-0.015	0.007	54.895	0.021	0.021	0.000	0.000	0.000	0.000
159	A	181	ALA	0	-0.011	-0.028	51.587	0.050	0.050	0.000	0.000	0.000	0.000
160	A	182	SER	0	-0.055	-0.050	47.063	-0.055	-0.055	0.000	0.000	0.000	0.000
161	A	183	GLN	0	0.031	0.015	46.562	0.166	0.166	0.000	0.000	0.000	0.000
162	A	184	PRO	0	-0.007	0.025	41.676	-0.047	-0.047	0.000	0.000	0.000	0.000
163	A	185	ALA	0	0.012	-0.011	41.641	0.136	0.136	0.000	0.000	0.000	0.000
164	A	186	ASP	-1	-0.842	-0.920	36.862	-7.869	-7.869	0.000	0.000	0.000	0.000
165	A	187	PHE	0	-0.027	-0.029	34.353	-0.240	-0.240	0.000	0.000	0.000	0.000
166	A	188	ASP	-1	-0.782	-0.884	35.751	-8.102	-8.102	0.000	0.000	0.000	0.000
167	A	189	ARG	1	0.757	0.838	36.158	8.342	8.342	0.000	0.000	0.000	0.000
168	A	190	THR	0	-0.014	-0.004	38.796	0.267	0.267	0.000	0.000	0.000	0.000
169	A	191	LYS	1	0.864	0.913	37.723	8.021	8.021	0.000	0.000	0.000	0.000
170	A	192	GLY	0	0.038	0.023	41.255	0.161	0.161	0.000	0.000	0.000	0.000
171	A	193	LEU	0	-0.051	0.007	42.952	0.158	0.158	0.000	0.000	0.000	0.000
172	A	194	ASN	0	0.041	0.005	44.667	0.178	0.178	0.000	0.000	0.000	0.000
173	A	195	VAL	0	-0.018	0.001	44.947	0.164	0.164	0.000	0.000	0.000	0.000
174	A	196	THR	0	0.011	-0.014	46.559	0.152	0.152	0.000	0.000	0.000	0.000
175	A	197	GLU	-1	-0.949	-0.975	49.040	-5.890	-5.890	0.000	0.000	0.000	0.000
176	A	198	ASN	0	-0.021	-0.016	49.674	0.230	0.230	0.000	0.000	0.000	0.000
177	A	199	LEU	0	-0.021	0.012	49.565	0.146	0.146	0.000	0.000	0.000	0.000
178	A	200	LEU	0	-0.047	-0.014	51.962	0.123	0.123	0.000	0.000	0.000	0.000
179	A	201	ALA	0	0.003	0.008	54.958	0.120	0.120	0.000	0.000	0.000	0.000
180	A	202	SER	0	-0.043	-0.041	55.242	0.090	0.090	0.000	0.000	0.000	0.000
181	A	203	LYS	1	0.897	0.948	54.795	5.628	5.628	0.000	0.000	0.000	0.000
182	A	204	GLY	0	0.063	0.042	57.434	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	205	SER	0	-0.072	-0.039	58.643	0.061	0.061	0.000	0.000	0.000	0.000
184	A	206	VAL	0	0.028	0.015	53.311	0.036	0.036	0.000	0.000	0.000	0.000
185	A	207	GLN	0	-0.015	0.003	56.283	0.049	0.049	0.000	0.000	0.000	0.000
186	A	208	ALA	0	0.002	-0.007	51.324	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	209	ILE	0	-0.004	0.001	46.923	0.035	0.035	0.000	0.000	0.000	0.000
188	A	210	PHE	0	-0.005	0.005	41.530	-0.084	-0.084	0.000	0.000	0.000	0.000
189	A	211	ALA	0	0.006	-0.002	42.275	0.021	0.021	0.000	0.000	0.000	0.000
190	A	212	GLN	0	0.005	-0.008	39.083	-0.287	-0.287	0.000	0.000	0.000	0.000
191	A	213	ASN	0	0.044	0.005	34.713	-0.049	-0.049	0.000	0.000	0.000	0.000
192	A	214	ASP	-1	-0.701	-0.812	36.879	-7.896	-7.896	0.000	0.000	0.000	0.000
193	A	215	GLU	-1	-0.829	-0.869	34.649	-8.292	-8.292	0.000	0.000	0.000	0.000
194	A	216	MET	0	-0.018	0.021	37.991	0.227	0.227	0.000	0.000	0.000	0.000
195	A	217	ALA	0	0.021	0.011	40.915	0.218	0.218	0.000	0.000	0.000	0.000
196	A	218	LEU	0	-0.037	-0.020	38.765	0.216	0.216	0.000	0.000	0.000	0.000
197	A	219	GLY	0	0.015	0.013	42.021	0.135	0.135	0.000	0.000	0.000	0.000
198	A	220	ALA	0	0.020	0.000	43.544	0.186	0.186	0.000	0.000	0.000	0.000
199	A	221	LEU	0	0.007	-0.003	45.038	0.168	0.168	0.000	0.000	0.000	0.000
200	A	222	ARG	1	0.922	0.981	44.319	6.896	6.896	0.000	0.000	0.000	0.000
201	A	223	ALA	0	0.048	0.022	47.693	0.133	0.133	0.000	0.000	0.000	0.000
202	A	224	ILE	0	-0.021	-0.022	49.499	0.144	0.144	0.000	0.000	0.000	0.000
203	A	225	SER	0	-0.052	-0.033	50.341	0.137	0.137	0.000	0.000	0.000	0.000
204	A	226	ALA	0	-0.030	-0.011	51.376	0.111	0.111	0.000	0.000	0.000	0.000
205	A	227	ALA	0	-0.023	-0.005	53.265	0.107	0.107	0.000	0.000	0.000	0.000
206	A	228	GLY	0	-0.005	0.005	55.696	0.108	0.108	0.000	0.000	0.000	0.000
207	A	229	LYS	1	0.818	0.914	55.720	5.410	5.410	0.000	0.000	0.000	0.000
208	A	230	LYS	1	0.961	0.983	55.599	5.311	5.311	0.000	0.000	0.000	0.000
209	A	231	VAL	0	-0.033	-0.022	52.237	0.071	0.071	0.000	0.000	0.000	0.000
210	A	232	LEU	0	-0.006	0.012	50.270	-0.070	-0.070	0.000	0.000	0.000	0.000
211	A	233	VAL	0	0.019	0.001	45.495	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	234	VAL	0	-0.007	0.000	43.996	0.001	0.001	0.000	0.000	0.000	0.000
213	A	235	GLY	0	0.046	0.021	41.370	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	236	PHE	0	-0.004	-0.013	35.711	0.054	0.054	0.000	0.000	0.000	0.000
215	A	237	ASP	-1	-0.782	-0.889	33.333	-9.108	-9.108	0.000	0.000	0.000	0.000
216	A	238	GLY	0	-0.002	0.001	34.184	-0.183	-0.183	0.000	0.000	0.000	0.000
217	A	239	THR	0	-0.031	-0.036	32.974	-0.134	-0.134	0.000	0.000	0.000	0.000
218	A	240	GLU	-1	-0.902	-0.953	32.377	-9.017	-9.017	0.000	0.000	0.000	0.000
219	A	241	ASP	-1	-0.832	-0.913	35.561	-7.946	-7.946	0.000	0.000	0.000	0.000
220	A	242	GLY	0	0.026	0.019	37.583	0.255	0.255	0.000	0.000	0.000	0.000
221	A	243	VAL	0	0.031	0.006	37.527	0.263	0.263	0.000	0.000	0.000	0.000
222	A	244	LYS	1	0.928	0.970	39.364	7.663	7.663	0.000	0.000	0.000	0.000
223	A	245	ALA	0	-0.024	-0.012	41.351	0.206	0.206	0.000	0.000	0.000	0.000
224	A	246	VAL	0	-0.020	0.008	42.627	0.177	0.177	0.000	0.000	0.000	0.000
225	A	247	LYS	1	0.955	0.969	41.054	7.529	7.529	0.000	0.000	0.000	0.000
226	A	248	SER	0	-0.098	-0.039	45.386	0.102	0.102	0.000	0.000	0.000	0.000
227	A	249	GLY	0	0.091	0.051	47.776	0.117	0.117	0.000	0.000	0.000	0.000
228	A	250	LYS	1	0.828	0.915	45.827	6.733	6.733	0.000	0.000	0.000	0.000
229	A	251	LEU	0	-0.040	-0.014	42.012	0.036	0.036	0.000	0.000	0.000	0.000
230	A	252	ALA	0	0.025	0.009	46.352	-0.029	-0.029	0.000	0.000	0.000	0.000
231	A	253	ALA	0	0.017	0.003	44.806	0.024	0.024	0.000	0.000	0.000	0.000
232	A	254	THR	0	-0.064	-0.054	39.314	-0.051	-0.051	0.000	0.000	0.000	0.000
233	A	255	VAL	0	-0.014	-0.002	38.737	0.008	0.008	0.000	0.000	0.000	0.000
234	A	256	ALA	0	-0.012	0.001	36.080	-0.185	-0.185	0.000	0.000	0.000	0.000
235	A	257	GLN	0	-0.005	0.004	31.891	-0.107	-0.107	0.000	0.000	0.000	0.000
236	A	258	GLN	0	-0.006	-0.014	29.890	-0.145	-0.145	0.000	0.000	0.000	0.000
237	A	259	PRO	0	0.043	0.029	26.973	-0.359	-0.359	0.000	0.000	0.000	0.000
238	A	260	GLU	-1	-0.856	-0.930	24.362	-12.354	-12.354	0.000	0.000	0.000	0.000
239	A	261	LEU	0	-0.007	0.018	23.904	-0.590	-0.590	0.000	0.000	0.000	0.000
240	A	262	ILE	0	0.011	0.003	24.944	-0.334	-0.334	0.000	0.000	0.000	0.000
241	A	263	GLY	0	0.013	0.009	21.765	-0.388	-0.388	0.000	0.000	0.000	0.000
242	A	264	SER	0	-0.067	-0.057	20.099	-0.707	-0.707	0.000	0.000	0.000	0.000
243	A	265	LEU	0	0.057	0.022	20.445	-0.673	-0.673	0.000	0.000	0.000	0.000
244	A	266	GLY	0	0.024	0.023	20.434	-0.262	-0.262	0.000	0.000	0.000	0.000
245	A	267	VAL	0	0.002	-0.003	14.872	-0.589	-0.589	0.000	0.000	0.000	0.000
246	A	268	GLU	-1	-0.889	-0.938	16.595	-15.069	-15.069	0.000	0.000	0.000	0.000
247	A	269	THR	0	-0.037	-0.030	19.034	0.193	0.193	0.000	0.000	0.000	0.000
248	A	270	ALA	0	0.006	-0.014	14.565	-0.135	-0.135	0.000	0.000	0.000	0.000
249	A	271	ASP	-1	-0.782	-0.862	14.131	-22.060	-22.060	0.000	0.000	0.000	0.000
250	A	272	LYS	1	0.842	0.925	15.202	14.461	14.461	0.000	0.000	0.000	0.000
251	A	273	ILE	0	0.000	-0.005	16.158	0.021	0.021	0.000	0.000	0.000	0.000
252	A	274	LEU	0	-0.047	-0.022	10.356	-0.033	-0.033	0.000	0.000	0.000	0.000
253	A	275	LYS	1	0.823	0.908	13.632	19.123	19.123	0.000	0.000	0.000	0.000
254	A	276	GLY	0	-0.026	0.003	15.457	0.602	0.602	0.000	0.000	0.000	0.000
255	A	277	GLU	-1	-0.953	-0.975	18.326	-15.195	-15.195	0.000	0.000	0.000	0.000
256	A	278	LYS	1	0.860	0.919	20.759	11.547	11.547	0.000	0.000	0.000	0.000
257	A	279	VAL	0	0.042	0.031	21.077	0.172	0.172	0.000	0.000	0.000	0.000
258	A	280	ASP	-1	-0.902	-0.945	24.119	-10.698	-10.698	0.000	0.000	0.000	0.000
259	A	281	ALA	0	0.006	-0.003	26.261	-0.241	-0.241	0.000	0.000	0.000	0.000
260	A	282	LYS	1	0.903	0.947	27.862	9.286	9.286	0.000	0.000	0.000	0.000
261	A	283	ILE	0	0.034	0.028	24.707	0.215	0.215	0.000	0.000	0.000	0.000
262	A	284	PRO	0	-0.014	-0.001	28.869	-0.073	-0.073	0.000	0.000	0.000	0.000
263	A	285	VAL	0	-0.005	-0.010	28.493	-0.060	-0.060	0.000	0.000	0.000	0.000
264	A	286	ALA	0	-0.002	-0.006	31.687	0.296	0.296	0.000	0.000	0.000	0.000
265	A	287	LEU	0	0.023	0.029	34.340	-0.146	-0.146	0.000	0.000	0.000	0.000
266	A	288	LYS	1	0.893	0.936	36.860	7.722	7.722	0.000	0.000	0.000	0.000
267	A	289	VAL	0	0.035	0.027	39.400	-0.052	-0.052	0.000	0.000	0.000	0.000
268	A	290	VAL	0	-0.071	-0.031	39.069	0.040	0.040	0.000	0.000	0.000	0.000
269	A	291	THR	0	-0.011	-0.024	42.349	0.017	0.017	0.000	0.000	0.000	0.000
270	A	292	GLU	-2	-1.861	-1.918	45.112	-12.961	-12.961	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:MET)