FMO DATABASE

FMODB ID: YRGM2

Calculation Name: 4CL3-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion | di(hydroxyethyl)ether | cadmium ion | chloride ion

Ligand 3-letter code: ACT | PEG | CD | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4CL3

Chain ID: A

ChEMBL ID:

UniProt ID: P80040

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	309
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4243091.239494
FMO2-HF: Nuclear repulsion	4127798.053829
FMO2-HF: Total energy	-115293.185664
FMO2-MP2: Total energy	-115627.252875

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:MET)

Summations of interaction energy for fragment #1(A:1: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.
-117.563	-115.285	0.692	-1.155	-1.815	-0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / q_NPA : 0.907

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	LYS	1	0.900	0.965	3.567	32.974	35.112	0.694	-1.150	-1.683	-0.009
70	A	70	ASN	0	-0.065	-0.037	4.266	-2.182	-2.082	-0.001	-0.005	-0.094	0.000
71	A	71	SER	0	0.010	0.005	4.934	-4.418	-4.378	-0.001	0.000	-0.038	0.000
4	A	4	LYS	1	0.812	0.898	5.835	30.302	30.302	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.013	-0.001	7.475	1.480	1.480	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.004	-0.003	10.797	0.422	0.422	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.045	-0.017	12.936	0.624	0.624	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.026	0.012	16.258	0.263	0.263	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.034	0.025	19.318	0.476	0.476	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.000	-0.012	21.983	-0.344	-0.344	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.008	23.090	0.360	0.360	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.002	0.012	25.095	-0.457	-0.457	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.045	0.034	23.958	-0.268	-0.268	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.082	0.063	21.376	-0.424	-0.424	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.001	-0.027	20.743	-0.518	-0.518	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.003	-0.023	21.476	-0.163	-0.163	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.039	-0.043	18.576	-0.165	-0.165	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.001	-0.004	17.039	-0.705	-0.705	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.061	0.032	17.079	-1.014	-1.014	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.009	-0.014	18.748	-0.133	-0.133	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.050	-0.024	14.423	-0.366	-0.366	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.011	0.008	13.936	-1.296	-1.296	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.042	0.027	14.954	-0.614	-0.614	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.872	0.937	16.378	15.957	15.957	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.855	-0.916	10.744	-24.832	-24.832	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.077	-0.042	10.971	-2.211	-2.211	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.005	-0.020	8.087	-2.288	-2.288	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.821	-0.884	5.654	-34.493	-34.493	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.018	-0.015	8.384	0.029	0.029	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.028	-0.013	10.410	0.355	0.355	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.020	0.002	13.181	0.552	0.552	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.005	0.001	16.315	0.174	0.174	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.799	-0.898	18.442	-11.465	-11.465	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.011	0.002	22.095	-0.218	-0.218	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.044	-0.018	24.689	0.266	0.266	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.890	-0.943	24.642	-11.412	-11.412	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.005	0.007	24.348	0.386	0.386	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.024	-0.017	24.858	-0.218	-0.218	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.019	-0.005	19.873	-0.173	-0.173	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.014	-0.018	20.061	-0.257	-0.257	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.036	0.021	20.937	-0.300	-0.300	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.882	0.943	22.338	11.737	11.737	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.017	-0.002	17.018	-0.209	-0.209	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.014	0.001	18.287	-0.587	-0.587	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.917	-0.956	20.178	-12.140	-12.140	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.040	-0.011	17.527	-0.131	-0.131	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.013	-0.014	13.305	-0.377	-0.377	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.924	-0.958	17.759	-12.777	-12.777	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.008	0.006	21.002	0.361	0.361	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.042	-0.028	16.235	0.018	0.018	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.049	-0.032	18.344	-0.130	-0.130	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.077	-0.026	20.236	0.483	0.483	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.958	-0.993	19.908	-12.708	-12.708	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.045	-0.002	18.820	-0.324	-0.324	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.021	-0.004	13.943	-0.547	-0.547	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.900	-0.954	10.834	-21.364	-21.364	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.089	-0.057	8.681	-3.432	-3.432	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.880	0.936	7.361	28.686	28.686	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.028	0.023	10.343	-0.852	-0.852	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.027	-0.015	11.834	0.449	0.449	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.039	0.014	14.291	0.095	0.095	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.076	-0.068	15.080	0.541	0.541	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.034	-0.010	18.003	0.316	0.316	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.001	0.007	16.594	0.535	0.535	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.117	0.030	15.525	-0.924	-0.924	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.006	0.026	13.453	-1.020	-1.020	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.816	-0.876	11.177	-20.177	-20.177	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.060	-0.051	10.149	-1.831	-1.831	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.006	0.025	9.107	-1.054	-1.054	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.795	-0.900	6.369	-38.111	-38.111	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.035	-0.023	8.364	2.145	2.145	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.006	0.009	11.816	-0.620	-0.620	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.011	0.007	14.270	0.856	0.856	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.010	-0.002	17.437	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.055	-0.039	20.472	0.589	0.589	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.035	-0.031	23.253	0.431	0.431	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.032	0.003	25.077	0.017	0.017	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.023	-0.009	28.702	0.046	0.046	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.027	0.006	32.402	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.957	0.960	33.816	7.935	7.935	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.952	0.993	36.210	7.605	7.605	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.024	-0.025	36.960	0.218	0.218	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.008	0.004	39.440	0.107	0.107	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.021	0.006	37.577	0.146	0.146	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.018	-0.027	42.186	-0.046	-0.046	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.870	0.924	37.957	7.543	7.543	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.883	-0.939	38.340	-7.463	-7.463	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.784	-0.872	37.990	-7.475	-7.475	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.073	-0.040	34.383	-0.201	-0.201	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.020	0.009	33.960	-0.298	-0.298	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.959	0.981	33.212	7.998	7.998	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.044	-0.020	32.582	-0.234	-0.234	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.031	0.013	29.784	-0.351	-0.351	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.075	0.043	28.586	-0.449	-0.449	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.862	-0.923	28.575	-9.213	-9.213	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.040	-0.021	25.909	-0.342	-0.342	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.027	0.004	23.955	-0.610	-0.610	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.974	0.991	23.614	9.588	9.588	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.018	0.026	23.967	-0.341	-0.341	0.000	0.000	0.000	0.000
102	A	102	CYS	0	-0.043	0.012	20.744	-0.392	-0.392	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.001	-0.002	19.154	-0.776	-0.776	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.020	-0.034	18.702	-0.624	-0.624	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.061	-0.030	18.619	-0.287	-0.287	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.034	0.010	14.926	-0.673	-0.673	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.013	0.000	13.739	-1.112	-1.112	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.006	-0.016	14.023	-0.893	-0.893	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.005	0.018	11.805	-0.663	-0.663	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.009	0.011	9.397	-3.026	-3.026	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.043	0.033	9.931	0.284	0.284	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.026	-0.025	8.474	2.449	2.449	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.003	0.021	10.555	-0.301	-0.301	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.009	0.004	11.424	1.434	1.434	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.015	-0.009	14.494	-0.568	-0.568	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.010	-0.009	16.958	0.556	0.556	0.000	0.000	0.000	0.000
117	A	117	MET	0	0.004	0.009	19.296	-0.320	-0.320	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.009	-0.023	21.958	0.186	0.186	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.025	-0.007	24.702	0.257	0.257	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.030	0.002	27.189	0.089	0.089	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.032	0.005	30.691	0.037	0.037	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.047	0.042	26.315	-0.044	-0.044	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.853	-0.915	28.077	-10.172	-10.172	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.007	0.005	29.175	-0.149	-0.149	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.015	-0.005	26.758	-0.121	-0.121	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.037	-0.032	23.582	-0.543	-0.543	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.044	-0.055	24.971	-0.312	-0.312	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.007	0.014	26.436	-0.172	-0.172	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.013	-0.003	21.545	-0.225	-0.225	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.013	0.008	21.896	-0.511	-0.511	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.939	-0.974	23.396	-9.888	-9.888	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.094	-0.051	22.113	-0.037	-0.037	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.022	-0.034	18.341	-0.314	-0.314	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.012	0.006	19.494	-0.370	-0.370	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.057	-0.028	14.096	-0.191	-0.191	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.016	-0.009	17.833	0.593	0.593	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.971	0.993	20.018	11.137	11.137	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.847	-0.923	20.170	-12.896	-12.896	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.842	0.918	14.180	17.905	17.905	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.015	0.001	17.449	-0.558	-0.558	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.043	0.031	19.872	0.668	0.668	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.039	0.023	21.848	-0.316	-0.316	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.003	-0.020	23.290	0.470	0.470	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.036	0.010	25.156	0.215	0.215	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.077	0.030	28.988	0.189	0.189	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.014	0.006	25.345	0.225	0.225	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.016	-0.006	28.547	0.158	0.158	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.817	-0.897	30.121	-9.034	-9.034	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.034	0.007	31.585	0.291	0.291	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.014	-0.003	30.268	0.152	0.152	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.880	0.962	32.423	9.353	9.353	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.032	0.008	35.595	0.207	0.207	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.881	0.915	29.721	10.368	10.368	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.019	-0.007	34.744	0.062	0.062	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.055	-0.041	37.136	0.185	0.185	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.021	0.011	39.535	0.197	0.197	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.007	0.006	37.755	0.154	0.154	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.075	-0.034	39.905	0.189	0.189	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.859	-0.914	42.214	-6.552	-6.552	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.007	-0.009	42.776	0.151	0.151	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.028	0.009	43.871	0.085	0.085	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.038	-0.016	39.334	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.040	0.023	34.537	-0.115	-0.115	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.010	-0.023	32.759	0.025	0.025	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-1.021	-1.004	30.009	-10.614	-10.614	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.870	-0.924	32.440	-9.070	-9.070	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.033	-0.002	35.025	0.181	0.181	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.047	-0.016	32.421	-0.687	-0.687	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.002	-0.023	33.910	0.338	0.338	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.010	0.022	30.809	-0.421	-0.421	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.047	-0.025	33.201	0.292	0.292	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.030	-0.008	33.485	-0.278	-0.278	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.026	0.021	34.165	0.201	0.201	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.051	0.027	33.063	-0.321	-0.321	0.000	0.000	0.000	0.000
175	A	175	HIS	0	-0.100	-0.073	31.017	-0.166	-0.166	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.007	-0.001	35.062	0.181	0.181	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.904	-0.957	38.678	-7.187	-7.187	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.885	-0.951	36.325	-8.221	-8.221	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.035	0.041	36.102	-0.145	-0.145	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.011	-0.004	37.360	0.306	0.306	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.020	-0.007	38.176	-0.206	-0.206	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.034	0.011	37.081	0.176	0.176	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.023	0.008	40.262	-0.099	-0.099	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.783	0.873	42.354	7.305	7.305	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.033	-0.016	37.730	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.034	-0.031	37.588	-0.267	-0.267	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.006	0.004	37.382	0.118	0.118	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.034	0.013	37.905	-0.255	-0.255	0.000	0.000	0.000	0.000
189	A	189	SER	0	0.016	0.002	36.896	0.154	0.154	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.045	-0.018	37.718	0.082	0.082	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.018	0.018	38.736	0.110	0.110	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.027	0.010	41.727	-0.182	-0.182	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.049	0.020	40.729	0.128	0.128	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.030	-0.021	43.622	0.065	0.065	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.962	-0.980	46.582	-6.689	-6.689	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.034	-0.012	43.413	0.075	0.075	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.036	-0.013	44.333	0.088	0.088	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.026	0.025	48.312	0.012	0.012	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.041	-0.008	50.209	-0.092	-0.092	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.875	-0.923	50.356	-6.153	-6.153	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.851	0.902	48.531	6.268	6.268	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.020	0.017	44.073	-0.156	-0.156	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.013	0.005	45.762	-0.174	-0.174	0.000	0.000	0.000	0.000
204	A	204	GLN	0	-0.022	-0.017	46.750	-0.148	-0.148	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.019	0.018	42.017	-0.124	-0.124	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.006	0.007	42.122	-0.243	-0.243	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.820	-0.906	42.219	-7.164	-7.164	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.824	0.871	42.071	7.426	7.426	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.038	-0.032	37.278	-0.245	-0.245	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.816	0.926	38.533	7.319	7.319	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.875	0.919	39.679	6.915	6.915	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.054	0.029	38.648	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.049	-0.026	36.081	-0.218	-0.218	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.010	-0.004	36.960	-0.052	-0.052	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.827	-0.876	40.122	-7.526	-7.526	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.029	0.004	35.665	0.060	0.060	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.014	0.004	37.239	0.016	0.016	0.000	0.000	0.000	0.000
218	A	218	ASN	0	0.012	0.007	39.414	0.073	0.073	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.000	0.009	40.911	0.156	0.156	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.021	0.018	35.869	0.115	0.115	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.808	0.907	40.380	7.255	7.255	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.047	-0.029	38.268	0.008	0.008	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.048	0.033	35.109	-0.126	-0.126	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.039	-0.042	33.218	0.199	0.199	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.025	0.009	32.876	-0.112	-0.112	0.000	0.000	0.000	0.000
226	A	226	TYR	0	0.025	0.004	28.184	-0.058	-0.058	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.065	0.034	27.700	-0.248	-0.248	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.063	0.032	27.351	-0.354	-0.354	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.011	-0.009	27.511	-0.269	-0.269	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.039	0.042	23.595	-0.385	-0.385	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.012	0.017	22.876	-0.656	-0.656	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.021	-0.009	23.618	-0.462	-0.462	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.008	-0.025	19.860	-0.291	-0.291	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.029	0.005	18.957	-0.705	-0.705	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.020	-0.007	18.889	-0.580	-0.580	0.000	0.000	0.000	0.000
236	A	236	MET	0	0.006	0.004	20.307	-0.121	-0.121	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.019	0.013	14.338	-0.600	-0.600	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.907	-0.964	15.321	-17.577	-17.577	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.049	-0.032	16.103	-0.690	-0.690	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.016	0.023	12.994	-0.289	-0.289	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.016	-0.016	9.892	-1.126	-1.126	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.873	0.925	11.137	21.124	21.124	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.793	-0.870	13.580	-17.844	-17.844	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.845	0.936	15.553	17.145	17.145	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.795	0.879	17.872	17.762	17.762	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.921	0.976	21.029	14.389	14.389	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.038	0.024	23.461	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	248	MET	0	-0.035	-0.022	23.037	-0.115	-0.115	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.019	0.023	27.320	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.027	-0.026	23.861	-0.185	-0.185	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.005	0.027	26.550	0.302	0.302	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.024	-0.011	25.429	-0.557	-0.557	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.025	-0.036	26.295	0.363	0.363	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.043	-0.012	28.147	-0.080	-0.080	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.041	-0.041	30.142	0.125	0.125	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.057	0.032	32.960	0.087	0.087	0.000	0.000	0.000	0.000
257	A	257	GLN	0	0.041	0.036	31.271	0.280	0.280	0.000	0.000	0.000	0.000
258	A	258	TYR	0	-0.007	-0.028	33.790	0.085	0.085	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.022	0.022	38.278	0.188	0.188	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.062	-0.022	35.655	0.110	0.110	0.000	0.000	0.000	0.000
261	A	261	ASN	0	-0.005	-0.017	34.894	-0.292	-0.292	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.748	-0.827	32.412	-8.896	-8.896	0.000	0.000	0.000	0.000
263	A	263	ILE	0	0.003	0.001	32.436	0.194	0.194	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.049	-0.014	23.542	-0.104	-0.104	0.000	0.000	0.000	0.000
265	A	265	PHE	0	0.063	0.017	30.093	0.332	0.332	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.040	0.038	30.006	-0.339	-0.339	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.001	-0.007	28.994	0.417	0.417	0.000	0.000	0.000	0.000
268	A	268	PRO	0	0.018	0.001	29.272	-0.385	-0.385	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.024	-0.008	24.364	0.090	0.090	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.016	-0.008	23.017	0.050	0.050	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.030	-0.011	19.018	-0.151	-0.151	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.023	0.006	18.230	0.058	0.058	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.007	-0.014	13.370	-0.193	-0.193	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.056	-0.018	14.240	-0.721	-0.721	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.011	-0.004	16.759	0.473	0.473	0.000	0.000	0.000	0.000
276	A	276	VAL	0	-0.048	-0.043	18.211	0.242	0.242	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.792	-0.877	18.659	-16.284	-16.284	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.920	0.957	22.592	10.713	10.713	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.040	0.035	26.366	-0.128	-0.128	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.051	-0.032	28.797	0.216	0.216	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.884	-0.951	31.794	-8.858	-8.858	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.012	-0.004	35.307	0.094	0.094	0.000	0.000	0.000	0.000
283	A	283	PRO	0	0.014	0.014	37.833	0.120	0.120	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.019	-0.013	38.881	0.110	0.110	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.044	0.022	42.609	0.023	0.023	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.884	-0.950	45.780	-6.279	-6.279	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.910	-0.956	47.875	-6.421	-6.421	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.763	-0.860	42.468	-7.479	-7.479	0.000	0.000	0.000	0.000
289	A	289	MET	0	0.025	0.008	41.495	-0.236	-0.236	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.024	0.005	44.061	-0.029	-0.029	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.034	-0.024	42.751	-0.040	-0.040	0.000	0.000	0.000	0.000
292	A	292	LEU	0	0.016	0.006	37.734	-0.110	-0.110	0.000	0.000	0.000	0.000
293	A	293	ASN	0	0.007	-0.006	40.506	-0.188	-0.188	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.049	-0.017	42.950	0.011	0.011	0.000	0.000	0.000	0.000
295	A	295	SER	0	-0.043	-0.040	38.010	-0.063	-0.063	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.037	0.008	38.162	-0.080	-0.080	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.932	0.970	39.206	6.650	6.650	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.028	-0.002	40.488	0.053	0.053	0.000	0.000	0.000	0.000
299	A	299	VAL	0	0.057	0.021	34.147	-0.033	-0.033	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.825	0.920	35.906	7.989	7.989	0.000	0.000	0.000	0.000
301	A	301	ALA	0	0.041	0.025	38.400	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	302	THR	0	-0.068	-0.036	34.976	0.109	0.109	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.030	-0.009	32.239	-0.116	-0.116	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.862	-0.956	35.286	-7.819	-7.819	0.000	0.000	0.000	0.000
305	A	305	THR	0	-0.056	-0.028	38.062	0.115	0.115	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.012	-0.002	30.638	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.822	0.909	33.454	8.570	8.570	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.095	-0.045	35.937	0.150	0.150	0.000	0.000	0.000	0.000
309	A	309	LEU	-1	-0.946	-0.953	33.906	-7.907	-7.907	0.000	0.000	0.000	0.000

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