FMO DATABASE

FMODB ID: 3Z9JL

Calculation Name: 3D1L-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-mercapto-propion aldehyde | chloride ion

Ligand 3-letter code: MPR | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3D1L

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LAQ6

Base Structure: X-ray

Registration Date: 2025-10-04

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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3133796.953298
FMO2-HF: Nuclear repulsion	3030876.562712
FMO2-HF: Total energy	-102920.390586
FMO2-MP2: Total energy	-103221.328573

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:4:SER)

Summations of interaction energy for fragment #1(A:4: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.
-211.899	-201.562	10.226	-10.932	-9.63	-0.139

Interaction energy analysis for fragmet #1(A:4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.759 / q_NPA : 0.881

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	6	GLU	-1	-0.799	-0.910	2.275	-87.569	-81.339	1.452	-3.755	-3.926	-0.048
4	A	7	ASP	-1	-0.878	-0.939	1.890	-102.259	-98.351	8.775	-7.135	-5.547	-0.091
5	A	8	THR	0	-0.008	-0.028	4.044	10.648	10.847	-0.001	-0.042	-0.157	0.000
6	A	9	PRO	0	-0.045	-0.004	7.296	1.073	1.073	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.009	-0.001	10.101	1.462	1.462	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.020	0.015	12.530	0.526	0.526	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.036	-0.010	16.154	0.051	0.051	0.000	0.000	0.000	0.000
10	A	13	ILE	0	0.052	0.021	18.872	0.646	0.646	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.024	0.002	22.407	0.336	0.336	0.000	0.000	0.000	0.000
12	A	15	ALA	0	0.016	0.004	22.951	-0.587	-0.587	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.019	0.017	24.383	0.431	0.431	0.000	0.000	0.000	0.000
14	A	17	ASN	0	0.005	0.001	24.305	-0.174	-0.174	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.030	0.018	21.401	-0.442	-0.442	0.000	0.000	0.000	0.000
16	A	19	ALA	0	0.055	0.026	20.191	-0.717	-0.717	0.000	0.000	0.000	0.000
17	A	20	THR	0	0.009	-0.003	19.449	-0.857	-0.857	0.000	0.000	0.000	0.000
18	A	21	ASN	0	-0.081	-0.065	19.778	-0.289	-0.289	0.000	0.000	0.000	0.000
19	A	22	LEU	0	0.032	0.014	16.134	-0.734	-0.734	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.039	0.029	15.207	-1.503	-1.503	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.894	0.933	14.736	13.404	13.404	0.000	0.000	0.000	0.000
22	A	25	ALA	0	-0.085	-0.038	14.960	-0.604	-0.604	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.040	0.012	10.371	-1.208	-1.208	0.000	0.000	0.000	0.000
24	A	27	TYR	0	-0.045	-0.037	10.258	-2.561	-2.561	0.000	0.000	0.000	0.000
25	A	28	ARG	1	0.921	0.953	11.357	16.847	16.847	0.000	0.000	0.000	0.000
26	A	29	LYS	1	0.860	0.946	8.374	25.615	25.615	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.020	0.016	7.167	-4.741	-4.741	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.040	-0.019	6.623	-4.502	-4.502	0.000	0.000	0.000	0.000
29	A	32	ARG	1	0.894	0.954	5.541	45.334	45.334	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.003	-0.007	9.426	0.346	0.346	0.000	0.000	0.000	0.000
31	A	34	VAL	0	-0.019	-0.011	11.941	0.599	0.599	0.000	0.000	0.000	0.000
32	A	35	GLN	0	0.008	0.004	14.387	0.718	0.718	0.000	0.000	0.000	0.000
33	A	36	VAL	0	-0.025	-0.010	17.923	-0.469	-0.469	0.000	0.000	0.000	0.000
34	A	37	TYR	0	0.059	0.036	20.482	0.577	0.577	0.000	0.000	0.000	0.000
35	A	38	SER	0	-0.041	-0.036	23.667	-0.151	-0.151	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.834	0.907	26.712	9.827	9.827	0.000	0.000	0.000	0.000
37	A	40	THR	0	-0.001	-0.005	29.887	0.292	0.292	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.776	-0.889	29.145	-10.901	-10.901	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.926	-0.967	28.586	-10.051	-10.051	0.000	0.000	0.000	0.000
40	A	43	SER	0	0.005	-0.002	27.771	-0.195	-0.195	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.012	0.008	24.523	-0.501	-0.501	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.929	0.979	23.547	10.040	10.040	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.911	-0.955	24.204	-12.068	-12.068	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.043	-0.023	19.893	-0.346	-0.346	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.036	0.016	19.580	-0.708	-0.708	0.000	0.000	0.000	0.000
46	A	49	GLN	0	0.005	-0.009	19.475	-0.378	-0.378	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.753	0.884	20.326	12.854	12.854	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.062	-0.037	15.106	-0.499	-0.499	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.896	-0.907	15.115	-20.837	-20.837	0.000	0.000	0.000	0.000
50	A	53	ALA	0	-0.023	0.014	16.184	-0.486	-0.486	0.000	0.000	0.000	0.000
51	A	54	GLU	-1	-0.869	-0.932	17.212	-13.763	-13.763	0.000	0.000	0.000	0.000
52	A	55	TYR	0	-0.093	-0.072	19.899	-0.401	-0.401	0.000	0.000	0.000	0.000
53	A	56	THR	0	0.016	0.009	22.677	0.513	0.513	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.020	-0.025	25.478	-0.107	-0.107	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.880	-0.940	27.790	-10.145	-10.145	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.007	-0.021	25.746	-0.521	-0.521	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.009	0.016	26.150	-0.415	-0.415	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.943	-0.962	25.974	-11.553	-11.553	0.000	0.000	0.000	0.000
59	A	62	VAL	0	-0.072	-0.021	20.903	-0.695	-0.695	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.032	0.009	17.255	0.003	0.003	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.022	0.024	19.198	-0.696	-0.696	0.000	0.000	0.000	0.000
62	A	65	TYR	0	-0.025	-0.023	15.652	0.171	0.171	0.000	0.000	0.000	0.000
63	A	66	ALA	0	-0.003	0.009	13.365	-1.556	-1.556	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.922	0.958	9.471	24.223	24.223	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.054	-0.030	12.179	0.470	0.470	0.000	0.000	0.000	0.000
66	A	69	TYR	0	0.010	-0.028	14.109	-0.294	-0.294	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.002	-0.001	14.370	0.567	0.567	0.000	0.000	0.000	0.000
68	A	71	VAL	0	-0.003	0.000	18.662	0.466	0.466	0.000	0.000	0.000	0.000
69	A	72	SER	0	-0.036	-0.021	22.502	0.232	0.232	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.043	-0.010	24.355	0.493	0.493	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.982	0.979	27.792	9.667	9.667	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.847	-0.929	31.030	-9.868	-9.868	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.011	-0.009	32.692	-0.067	-0.067	0.000	0.000	0.000	0.000
74	A	77	ALA	0	0.007	0.004	31.702	0.050	0.050	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.006	0.000	25.989	-0.163	-0.163	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.003	-0.010	30.172	-0.091	-0.091	0.000	0.000	0.000	0.000
77	A	80	GLU	-1	-0.859	-0.906	33.123	-9.073	-9.073	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.005	-0.006	29.418	0.026	0.026	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.019	0.011	27.401	-0.291	-0.291	0.000	0.000	0.000	0.000
80	A	83	GLN	0	0.041	0.009	27.725	-0.315	-0.315	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.084	0.047	28.573	-0.174	-0.174	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.061	-0.038	23.473	-0.444	-0.444	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.002	-0.003	23.813	-0.690	-0.690	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.928	-0.951	24.762	-10.794	-10.794	0.000	0.000	0.000	0.000
85	A	88	GLY	0	-0.014	-0.010	24.952	-0.395	-0.395	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.787	0.908	20.211	13.135	13.135	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.938	0.974	17.834	14.725	14.725	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.866	-0.944	18.804	-14.058	-14.058	0.000	0.000	0.000	0.000
89	A	92	GLU	-1	-0.957	-0.983	12.667	-23.099	-23.099	0.000	0.000	0.000	0.000
90	A	93	ALA	0	-0.023	0.007	15.106	-1.266	-1.266	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.058	-0.012	13.902	0.767	0.767	0.000	0.000	0.000	0.000
92	A	95	MET	0	-0.009	0.010	16.725	-0.828	-0.828	0.000	0.000	0.000	0.000
93	A	96	VAL	0	0.015	0.009	17.370	0.388	0.388	0.000	0.000	0.000	0.000
94	A	97	HIS	0	0.001	0.008	20.194	-0.216	-0.216	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.029	-0.003	20.114	-0.133	-0.133	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.045	-0.012	22.743	0.245	0.245	0.000	0.000	0.000	0.000
97	A	100	GLY	0	0.050	0.012	26.300	0.074	0.074	0.000	0.000	0.000	0.000
98	A	101	SER	0	-0.023	-0.005	27.064	0.019	0.019	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.003	0.012	28.231	0.357	0.357	0.000	0.000	0.000	0.000
100	A	103	PRO	0	0.017	0.016	28.256	-0.421	-0.421	0.000	0.000	0.000	0.000
101	A	104	MET	0	0.017	0.025	23.573	-0.357	-0.357	0.000	0.000	0.000	0.000
102	A	105	ASN	0	-0.004	-0.008	26.515	-0.273	-0.273	0.000	0.000	0.000	0.000
103	A	106	VAL	0	0.009	0.009	27.269	0.248	0.248	0.000	0.000	0.000	0.000
104	A	107	TRP	0	0.016	-0.008	23.326	0.060	0.060	0.000	0.000	0.000	0.000
105	A	108	GLU	-1	-0.875	-0.919	26.699	-11.196	-11.196	0.000	0.000	0.000	0.000
106	A	109	GLY	0	-0.049	-0.019	28.047	0.318	0.318	0.000	0.000	0.000	0.000
107	A	110	HIS	0	-0.041	-0.013	27.262	0.039	0.039	0.000	0.000	0.000	0.000
108	A	111	VAL	0	0.013	-0.004	22.249	-0.198	-0.198	0.000	0.000	0.000	0.000
109	A	112	PRO	0	-0.012	0.005	20.518	0.128	0.128	0.000	0.000	0.000	0.000
110	A	113	HIS	1	0.825	0.890	17.069	16.383	16.383	0.000	0.000	0.000	0.000
111	A	114	TYR	0	0.002	-0.033	19.473	-0.319	-0.319	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.039	0.000	19.986	-0.257	-0.257	0.000	0.000	0.000	0.000
113	A	116	VAL	0	-0.098	-0.028	20.964	0.367	0.367	0.000	0.000	0.000	0.000
114	A	117	PHE	0	0.043	0.000	14.247	-0.540	-0.540	0.000	0.000	0.000	0.000
115	A	118	TYR	0	0.013	-0.012	19.642	0.084	0.084	0.000	0.000	0.000	0.000
116	A	119	PRO	0	-0.005	0.015	19.785	0.061	0.061	0.000	0.000	0.000	0.000
117	A	120	MET	0	-0.007	-0.003	21.615	0.488	0.488	0.000	0.000	0.000	0.000
118	A	121	GLN	0	-0.044	-0.025	24.562	-0.179	-0.179	0.000	0.000	0.000	0.000
119	A	122	THR	0	0.033	0.006	25.855	0.259	0.259	0.000	0.000	0.000	0.000
120	A	123	PHE	0	0.068	0.027	28.967	-0.147	-0.147	0.000	0.000	0.000	0.000
121	A	124	SER	0	0.018	0.014	31.743	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.860	0.949	23.448	12.957	12.957	0.000	0.000	0.000	0.000
123	A	126	GLN	0	0.028	-0.003	27.806	-0.351	-0.351	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.896	0.939	27.085	11.246	11.246	0.000	0.000	0.000	0.000
125	A	128	GLU	-1	-0.837	-0.894	23.638	-13.552	-13.552	0.000	0.000	0.000	0.000
126	A	129	VAL	0	-0.041	-0.009	22.027	0.348	0.348	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.887	-0.933	19.239	-16.899	-16.899	0.000	0.000	0.000	0.000
128	A	131	PHE	0	0.040	-0.027	16.975	0.649	0.649	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.970	1.011	17.702	16.226	16.226	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.849	-0.922	18.732	-14.154	-14.154	0.000	0.000	0.000	0.000
131	A	134	ILE	0	-0.061	-0.018	20.751	0.783	0.783	0.000	0.000	0.000	0.000
132	A	135	PRO	0	-0.009	0.008	20.380	-0.828	-0.828	0.000	0.000	0.000	0.000
133	A	136	PHE	0	-0.009	0.000	16.913	0.110	0.110	0.000	0.000	0.000	0.000
134	A	137	PHE	0	-0.018	-0.019	20.019	0.053	0.053	0.000	0.000	0.000	0.000
135	A	138	ILE	0	-0.023	-0.004	16.683	-0.092	-0.092	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.796	-0.894	20.167	-11.378	-11.378	0.000	0.000	0.000	0.000
137	A	140	ALA	0	0.016	-0.031	18.450	-0.609	-0.609	0.000	0.000	0.000	0.000
138	A	141	SER	0	0.046	0.030	19.345	0.402	0.402	0.000	0.000	0.000	0.000
139	A	142	SER	0	-0.026	-0.035	17.710	0.184	0.184	0.000	0.000	0.000	0.000
140	A	143	THR	0	0.032	0.002	17.655	-0.185	-0.185	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.860	-0.929	13.591	-16.991	-16.991	0.000	0.000	0.000	0.000
142	A	145	ASP	-1	-0.798	-0.839	13.258	-19.287	-19.287	0.000	0.000	0.000	0.000
143	A	146	ALA	0	0.028	0.005	14.704	-0.956	-0.956	0.000	0.000	0.000	0.000
144	A	147	ALA	0	-0.020	-0.013	12.758	-0.585	-0.585	0.000	0.000	0.000	0.000
145	A	148	PHE	0	0.016	0.008	7.688	-1.483	-1.483	0.000	0.000	0.000	0.000
146	A	149	LEU	0	0.013	0.005	11.100	-1.770	-1.770	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.869	0.902	13.633	16.465	16.465	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.004	0.023	8.319	-0.092	-0.092	0.000	0.000	0.000	0.000
149	A	152	ILE	0	-0.012	-0.013	8.405	-1.627	-1.627	0.000	0.000	0.000	0.000
150	A	153	ALA	0	-0.006	-0.007	10.425	0.086	0.086	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.035	-0.029	11.295	1.109	1.109	0.000	0.000	0.000	0.000
152	A	155	THR	0	-0.025	0.007	6.946	1.082	1.082	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.096	-0.051	10.127	0.767	0.767	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.046	-0.030	13.413	1.408	1.408	0.000	0.000	0.000	0.000
155	A	158	ASN	0	-0.026	-0.025	15.670	-0.356	-0.356	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.861	0.934	17.893	13.802	13.802	0.000	0.000	0.000	0.000
157	A	160	VAL	0	0.012	0.015	15.299	0.012	0.012	0.000	0.000	0.000	0.000
158	A	161	TYR	0	-0.015	-0.011	18.496	0.188	0.188	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.823	-0.879	19.951	-15.623	-15.623	0.000	0.000	0.000	0.000
160	A	163	ALA	0	-0.025	-0.035	21.795	0.618	0.618	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.747	-0.849	24.865	-10.995	-10.995	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.005	-0.022	26.886	0.240	0.240	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.875	-0.920	29.622	-8.806	-8.806	0.000	0.000	0.000	0.000
164	A	167	GLN	0	0.009	0.005	25.988	0.041	0.041	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.784	0.883	25.377	12.189	12.189	0.000	0.000	0.000	0.000
166	A	169	LYS	1	0.868	0.936	29.324	9.381	9.381	0.000	0.000	0.000	0.000
167	A	170	SER	0	-0.054	-0.038	31.245	0.194	0.194	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.024	0.016	26.937	0.225	0.225	0.000	0.000	0.000	0.000
169	A	172	HIS	0	0.001	-0.005	29.540	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.012	0.012	33.805	0.249	0.249	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.043	0.014	33.605	0.235	0.235	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.005	0.015	33.243	0.139	0.139	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.017	0.000	35.226	0.177	0.177	0.000	0.000	0.000	0.000
174	A	177	PHE	0	0.005	-0.004	38.772	0.243	0.243	0.000	0.000	0.000	0.000
175	A	178	THR	0	-0.015	-0.014	34.607	0.153	0.153	0.000	0.000	0.000	0.000
176	A	179	CYS	0	-0.041	-0.009	35.686	-0.064	-0.064	0.000	0.000	0.000	0.000
177	A	180	ASN	0	0.003	-0.003	38.504	0.097	0.097	0.000	0.000	0.000	0.000
178	A	181	PHE	0	-0.004	-0.011	41.633	0.193	0.193	0.000	0.000	0.000	0.000
179	A	182	THR	0	0.012	0.005	40.392	0.198	0.198	0.000	0.000	0.000	0.000
180	A	183	ASN	0	-0.006	-0.009	42.057	0.099	0.099	0.000	0.000	0.000	0.000
181	A	184	HIS	0	0.004	0.001	43.848	0.079	0.079	0.000	0.000	0.000	0.000
182	A	185	MET	0	-0.011	-0.003	46.275	0.225	0.225	0.000	0.000	0.000	0.000
183	A	186	TYR	0	0.016	0.001	40.852	0.142	0.142	0.000	0.000	0.000	0.000
184	A	187	ALA	0	0.003	0.011	47.695	0.126	0.126	0.000	0.000	0.000	0.000
185	A	188	LEU	0	0.032	0.011	49.959	0.144	0.144	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.018	0.013	50.505	0.142	0.142	0.000	0.000	0.000	0.000
187	A	190	ALA	0	-0.012	-0.008	51.240	0.120	0.120	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.973	-0.987	53.164	-5.798	-5.798	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.011	-0.009	55.244	0.151	0.151	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.024	-0.011	53.562	0.115	0.115	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.970	0.990	57.075	5.664	5.664	0.000	0.000	0.000	0.000
192	A	195	LYS	1	0.806	0.898	58.808	5.226	5.226	0.000	0.000	0.000	0.000
193	A	196	TYR	0	-0.036	-0.028	59.978	0.149	0.149	0.000	0.000	0.000	0.000
194	A	197	ASN	0	-0.058	-0.019	61.655	0.041	0.041	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.019	-0.011	58.497	0.036	0.036	0.000	0.000	0.000	0.000
196	A	199	PRO	0	-0.004	-0.006	55.808	-0.061	-0.061	0.000	0.000	0.000	0.000
197	A	200	PHE	0	0.058	0.016	47.811	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.879	-0.937	50.056	-6.207	-6.207	0.000	0.000	0.000	0.000
199	A	202	VAL	0	-0.005	-0.007	49.731	-0.141	-0.141	0.000	0.000	0.000	0.000
200	A	203	MET	0	-0.009	-0.011	48.978	-0.040	-0.040	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.008	0.011	45.141	-0.134	-0.134	0.000	0.000	0.000	0.000
202	A	205	PRO	0	0.046	0.018	44.695	-0.164	-0.164	0.000	0.000	0.000	0.000
203	A	206	LEU	0	0.002	0.005	44.747	-0.116	-0.116	0.000	0.000	0.000	0.000
204	A	207	ILE	0	-0.027	0.011	42.095	-0.119	-0.119	0.000	0.000	0.000	0.000
205	A	208	ASP	-1	-0.923	-0.963	40.448	-7.910	-7.910	0.000	0.000	0.000	0.000
206	A	209	GLU	-1	-0.868	-0.932	39.808	-8.075	-8.075	0.000	0.000	0.000	0.000
207	A	210	THR	0	-0.062	-0.040	40.675	-0.103	-0.103	0.000	0.000	0.000	0.000
208	A	211	ALA	0	-0.006	-0.003	36.887	-0.149	-0.149	0.000	0.000	0.000	0.000
209	A	212	ARG	1	0.837	0.909	36.079	7.770	7.770	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.927	0.963	36.129	7.210	7.210	0.000	0.000	0.000	0.000
211	A	214	VAL	0	-0.040	-0.027	35.518	-0.067	-0.067	0.000	0.000	0.000	0.000
212	A	215	HIS	0	-0.094	-0.045	30.627	-0.521	-0.521	0.000	0.000	0.000	0.000
213	A	216	GLU	-1	-0.992	-0.978	31.930	-8.996	-8.996	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.024	-0.017	34.287	0.014	0.014	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.914	-0.955	34.440	-8.897	-8.897	0.000	0.000	0.000	0.000
216	A	219	PRO	0	0.030	-0.009	35.549	0.267	0.267	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.948	0.973	38.521	8.295	8.295	0.000	0.000	0.000	0.000
218	A	221	THR	0	0.022	0.008	38.945	0.237	0.237	0.000	0.000	0.000	0.000
219	A	222	ALA	0	0.002	0.011	39.504	0.136	0.136	0.000	0.000	0.000	0.000
220	A	223	GLN	0	0.005	0.021	41.520	0.046	0.046	0.000	0.000	0.000	0.000
221	A	224	THR	0	-0.044	-0.031	44.553	0.097	0.097	0.000	0.000	0.000	0.000
222	A	225	GLY	0	0.050	0.023	48.000	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	226	PRO	0	0.021	0.001	51.588	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	227	ALA	0	0.013	0.006	51.255	0.070	0.070	0.000	0.000	0.000	0.000
225	A	228	ILE	0	0.032	0.041	47.950	0.056	0.056	0.000	0.000	0.000	0.000
226	A	229	ARG	1	0.888	0.935	51.402	5.973	5.973	0.000	0.000	0.000	0.000
227	A	230	TYR	0	0.015	0.008	54.623	0.083	0.083	0.000	0.000	0.000	0.000
228	A	231	ASP	-1	-0.809	-0.902	56.496	-5.244	-5.244	0.000	0.000	0.000	0.000
229	A	232	GLU	-1	-0.928	-0.967	58.942	-5.110	-5.110	0.000	0.000	0.000	0.000
230	A	233	ASN	0	-0.097	-0.051	61.762	0.135	0.135	0.000	0.000	0.000	0.000
231	A	234	VAL	0	-0.023	-0.004	57.737	0.038	0.038	0.000	0.000	0.000	0.000
232	A	235	ILE	0	0.017	0.019	55.795	0.025	0.025	0.000	0.000	0.000	0.000
233	A	236	GLY	0	0.035	0.013	59.501	0.008	0.008	0.000	0.000	0.000	0.000
234	A	237	ASN	0	-0.074	-0.048	62.536	0.127	0.127	0.000	0.000	0.000	0.000
235	A	238	HIS	0	0.058	0.023	56.845	-0.024	-0.024	0.000	0.000	0.000	0.000
236	A	239	LEU	0	0.029	0.016	58.644	0.010	0.010	0.000	0.000	0.000	0.000
237	A	240	ARG	1	0.914	0.973	61.646	4.886	4.886	0.000	0.000	0.000	0.000
238	A	241	MET	0	-0.048	-0.030	61.581	0.041	0.041	0.000	0.000	0.000	0.000
239	A	242	LEU	0	0.010	0.010	57.522	-0.023	-0.023	0.000	0.000	0.000	0.000
240	A	243	ALA	0	-0.019	-0.005	61.842	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	244	ASP	-1	-0.883	-0.918	64.426	-5.036	-5.036	0.000	0.000	0.000	0.000
242	A	245	ASP	-1	-0.792	-0.891	59.012	-5.520	-5.520	0.000	0.000	0.000	0.000
243	A	246	PRO	0	0.024	0.000	60.695	-0.080	-0.080	0.000	0.000	0.000	0.000
244	A	247	ALA	0	-0.067	-0.023	57.276	-0.040	-0.040	0.000	0.000	0.000	0.000
245	A	248	MET	0	0.016	0.000	55.260	-0.111	-0.111	0.000	0.000	0.000	0.000
246	A	249	GLN	0	-0.045	-0.024	56.583	-0.070	-0.070	0.000	0.000	0.000	0.000
247	A	250	ARG	1	0.953	0.972	56.848	5.361	5.361	0.000	0.000	0.000	0.000
248	A	251	LEU	0	0.001	0.000	50.953	-0.073	-0.073	0.000	0.000	0.000	0.000
249	A	252	TYR	0	0.038	0.007	53.159	-0.114	-0.114	0.000	0.000	0.000	0.000
250	A	253	GLU	-1	-0.839	-0.897	54.420	-5.489	-5.489	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.024	-0.015	52.502	-0.054	-0.054	0.000	0.000	0.000	0.000
252	A	255	LEU	0	-0.021	-0.008	48.009	-0.119	-0.119	0.000	0.000	0.000	0.000
253	A	256	SER	0	-0.011	-0.014	50.324	-0.093	-0.093	0.000	0.000	0.000	0.000
254	A	257	ARG	1	0.859	0.905	52.400	5.521	5.521	0.000	0.000	0.000	0.000
255	A	258	SER	0	-0.017	0.003	47.245	-0.087	-0.087	0.000	0.000	0.000	0.000
256	A	259	ILE	0	-0.010	0.004	47.166	-0.137	-0.137	0.000	0.000	0.000	0.000
257	A	260	HIS	0	-0.001	0.001	48.423	0.024	0.024	0.000	0.000	0.000	0.000
258	A	261	GLU	-1	-0.948	-0.972	49.230	-6.126	-6.126	0.000	0.000	0.000	0.000
259	A	262	ARG	1	0.741	0.855	43.915	6.911	6.911	0.000	0.000	0.000	0.000
260	A	263	GLN	-1	-0.926	-0.948	46.429	-6.643	-6.643	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:SER)