FMO DATABASE

FMODB ID: NLYLQ

Calculation Name: 4R3D-A-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4R3D

Chain ID: A

ChEMBL ID:

UniProt ID: K9N638

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	324
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4570518.165823
FMO2-HF: Nuclear repulsion	4441617.852392
FMO2-HF: Total energy	-128900.313431
FMO2-MP2: Total energy	-129267.42872

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-31.726	-28.903	12.248	-7.098	-7.974	-0.076

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.795 / q_NPA : 0.889

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	5	ILE	0	-0.018	0.009	2.923	-3.869	-0.418	0.263	-1.684	-2.030	-0.012
4	A	6	GLU	-1	-0.893	-0.951	5.135	-23.788	-23.756	-0.001	-0.004	-0.027	0.000
20	A	22	ASN	0	0.001	-0.026	4.768	-7.612	-7.410	-0.001	-0.034	-0.167	0.000
21	A	23	ASN	0	0.058	0.029	1.780	-30.933	-32.950	11.690	-5.121	-4.552	-0.063
22	A	24	LYS	1	0.914	0.953	4.384	45.413	45.666	-0.001	-0.028	-0.224	0.000
45	A	47	ASP	-1	-0.890	-0.958	3.858	-34.644	-34.538	0.000	-0.027	-0.080	0.000
46	A	48	GLU	-1	-0.864	-0.931	2.716	-30.087	-29.321	0.288	-0.255	-0.800	-0.001
47	A	49	LYS	1	0.841	0.899	3.627	25.265	25.295	0.010	0.055	-0.094	0.000
5	A	7	VAL	0	-0.009	0.004	8.955	0.387	0.387	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.027	0.015	11.716	0.520	0.520	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.010	-0.005	15.147	0.400	0.400	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.053	0.024	17.634	0.743	0.743	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.002	-0.007	21.417	-0.134	-0.134	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.817	-0.907	24.705	-11.045	-11.045	0.000	0.000	0.000	0.000
11	A	13	GLY	0	-0.043	-0.008	23.965	0.339	0.339	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.090	-0.039	25.012	0.117	0.117	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.054	-0.047	24.546	-0.183	-0.183	0.000	0.000	0.000	0.000
14	A	16	PHE	0	-0.002	-0.002	18.971	-0.264	-0.264	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.844	0.903	17.831	16.022	16.022	0.000	0.000	0.000	0.000
16	A	18	THR	0	0.036	0.021	12.743	0.077	0.077	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.052	-0.023	12.146	0.612	0.612	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.024	0.015	8.264	-1.253	-1.253	0.000	0.000	0.000	0.000
19	A	21	LEU	0	0.003	0.018	7.528	1.228	1.228	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.006	0.009	6.822	5.886	5.886	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.059	0.033	9.910	-1.772	-1.772	0.000	0.000	0.000	0.000
25	A	27	TYR	0	0.033	-0.014	9.633	-0.837	-0.837	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.858	0.917	13.474	15.582	15.582	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.081	-0.024	13.515	0.893	0.893	0.000	0.000	0.000	0.000
28	A	30	GLN	0	-0.034	-0.027	8.320	-1.452	-1.452	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.047	-0.011	13.559	0.101	0.101	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.047	0.014	15.998	1.162	1.162	0.000	0.000	0.000	0.000
31	A	33	CYS	0	-0.117	-0.055	17.679	-0.523	-0.523	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.022	0.004	14.955	0.391	0.391	0.000	0.000	0.000	0.000
33	A	35	PHE	0	0.009	-0.004	18.128	0.006	0.006	0.000	0.000	0.000	0.000
34	A	36	PHE	0	0.014	0.010	14.243	-0.163	-0.163	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.030	-0.025	17.577	0.514	0.514	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.006	0.008	20.303	0.478	0.478	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.002	0.001	18.385	0.434	0.434	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.795	-0.855	18.919	-15.254	-15.254	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.002	-0.008	12.593	-0.095	-0.095	0.000	0.000	0.000	0.000
40	A	42	SER	0	0.004	-0.034	14.638	-1.318	-1.318	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.861	-0.928	15.670	-17.075	-17.075	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.029	-0.006	10.611	0.014	0.014	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.039	-0.024	7.234	-0.208	-0.208	0.000	0.000	0.000	0.000
44	A	46	PRO	0	-0.004	0.010	6.416	0.092	0.092	0.000	0.000	0.000	0.000
48	A	50	GLN	0	0.082	0.062	7.082	2.034	2.034	0.000	0.000	0.000	0.000
49	A	51	ASN	0	0.002	0.001	5.718	1.320	1.320	0.000	0.000	0.000	0.000
50	A	52	GLY	0	-0.002	0.007	7.848	1.399	1.399	0.000	0.000	0.000	0.000
51	A	53	HIS	0	-0.042	-0.005	11.282	2.331	2.331	0.000	0.000	0.000	0.000
52	A	54	SER	0	0.004	-0.001	13.505	-0.649	-0.649	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.039	-0.018	12.838	0.142	0.142	0.000	0.000	0.000	0.000
54	A	56	TYR	0	-0.021	-0.009	17.171	0.409	0.409	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.001	0.010	18.462	-0.501	-0.501	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.018	-0.017	21.000	0.771	0.771	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.831	-0.903	21.917	-13.841	-13.841	0.000	0.000	0.000	0.000
58	A	60	ASN	0	-0.024	-0.041	20.850	-0.260	-0.260	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.024	0.005	21.746	-0.441	-0.441	0.000	0.000	0.000	0.000
60	A	62	THR	0	0.018	-0.018	21.779	0.351	0.351	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.013	0.004	24.480	0.413	0.413	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.874	-0.939	26.081	-10.897	-10.897	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.735	-0.814	21.513	-13.925	-13.925	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.026	-0.031	26.418	0.379	0.379	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.920	0.961	29.168	10.062	10.062	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.069	0.030	28.462	0.318	0.318	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.010	-0.001	28.918	0.272	0.272	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.925	0.954	30.717	9.692	9.692	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.963	-0.964	33.690	-8.699	-8.699	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.003	-0.002	30.278	0.259	0.259	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.024	-0.017	28.554	0.302	0.302	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.047	0.038	34.730	0.222	0.222	0.000	0.000	0.000	0.000
73	A	75	PRO	0	-0.047	-0.034	35.783	-0.256	-0.256	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.018	0.002	32.676	0.180	0.180	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.758	-0.846	33.889	-9.423	-9.423	0.000	0.000	0.000	0.000
76	A	78	PRO	0	0.017	-0.015	30.081	-0.159	-0.159	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.022	-0.012	29.147	-0.316	-0.316	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.025	-0.008	30.189	-0.112	-0.112	0.000	0.000	0.000	0.000
79	A	81	LEU	0	0.022	0.017	25.931	0.102	0.102	0.000	0.000	0.000	0.000
80	A	82	HIS	0	0.079	0.039	24.284	-0.112	-0.112	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.826	0.895	26.839	9.192	9.192	0.000	0.000	0.000	0.000
82	A	84	PHE	0	-0.004	-0.003	29.037	0.136	0.136	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.027	-0.033	23.649	0.301	0.301	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.026	0.007	26.596	-0.105	-0.105	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.043	-0.019	27.480	0.184	0.184	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.855	0.920	26.774	10.993	10.993	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.010	-0.002	25.346	0.157	0.157	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.032	-0.003	27.213	0.078	0.078	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.034	-0.030	30.308	0.243	0.243	0.000	0.000	0.000	0.000
90	A	92	HIS	0	0.016	0.019	27.167	0.343	0.343	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.934	0.964	29.386	9.704	9.704	0.000	0.000	0.000	0.000
92	A	94	TRP	0	-0.048	-0.036	32.993	0.317	0.317	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.950	0.974	36.401	7.450	7.450	0.000	0.000	0.000	0.000
94	A	96	MET	0	0.038	0.028	38.837	0.254	0.254	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.021	-0.013	40.861	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.006	0.000	43.552	0.063	0.063	0.000	0.000	0.000	0.000
97	A	99	CYS	0	-0.016	-0.009	46.040	0.049	0.049	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.862	-0.929	49.707	-5.643	-5.643	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.891	0.927	48.838	6.136	6.136	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.052	-0.005	49.085	-0.060	-0.060	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.826	0.898	42.866	6.886	6.886	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.026	-0.035	45.640	0.138	0.138	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.007	-0.002	39.552	-0.110	-0.110	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.937	0.961	40.468	7.439	7.439	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.014	0.012	41.799	-0.151	-0.151	0.000	0.000	0.000	0.000
106	A	108	SER	0	-0.061	-0.055	37.543	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.832	-0.883	36.516	-8.264	-8.264	0.000	0.000	0.000	0.000
108	A	110	ASN	0	0.014	-0.004	39.188	0.093	0.093	0.000	0.000	0.000	0.000
109	A	111	ASN	0	-0.005	0.001	39.564	0.299	0.299	0.000	0.000	0.000	0.000
110	A	112	CYS	0	-0.014	0.008	42.076	0.101	0.101	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.075	0.032	40.615	0.115	0.115	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.028	0.009	39.546	0.058	0.058	0.000	0.000	0.000	0.000
113	A	115	ASN	0	0.027	0.030	43.749	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.018	0.013	45.825	0.065	0.065	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.018	0.029	44.851	0.089	0.089	0.000	0.000	0.000	0.000
116	A	118	ILE	0	0.008	0.002	41.059	0.058	0.058	0.000	0.000	0.000	0.000
117	A	119	MET	0	-0.069	-0.006	45.443	0.070	0.070	0.000	0.000	0.000	0.000
118	A	120	THR	0	0.019	0.002	48.564	0.181	0.181	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.022	0.002	44.723	0.070	0.070	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.797	-0.863	46.086	-6.766	-6.766	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.099	-0.044	48.667	0.095	0.095	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.051	-0.009	49.963	0.115	0.115	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.933	0.962	50.769	5.796	5.796	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.895	-0.957	50.825	-5.918	-5.918	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.003	0.018	47.210	0.029	0.029	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.864	0.921	44.966	6.495	6.495	0.000	0.000	0.000	0.000
127	A	129	PHE	0	0.000	-0.022	41.743	0.073	0.073	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.039	0.018	42.951	-0.065	-0.065	0.000	0.000	0.000	0.000
129	A	131	ILE	0	-0.022	0.003	37.222	-0.082	-0.082	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.046	0.027	36.000	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.035	0.018	33.235	0.024	0.024	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.014	-0.006	34.962	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	135	GLN	0	0.058	0.029	37.797	0.185	0.185	0.000	0.000	0.000	0.000
134	A	136	HIS	0	0.021	0.005	32.391	0.313	0.313	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.029	0.016	35.064	0.035	0.035	0.000	0.000	0.000	0.000
136	A	138	PHE	0	-0.010	-0.001	36.548	0.127	0.127	0.000	0.000	0.000	0.000
137	A	139	MET	0	-0.043	-0.026	39.278	0.250	0.250	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.832	0.912	31.005	9.509	9.509	0.000	0.000	0.000	0.000
139	A	141	HIS	0	0.007	0.003	37.395	-0.104	-0.104	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.820	0.915	39.543	6.966	6.966	0.000	0.000	0.000	0.000
141	A	143	GLY	0	0.004	0.005	39.775	0.174	0.174	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.028	-0.006	39.245	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.835	-0.901	32.410	-9.258	-9.258	0.000	0.000	0.000	0.000
144	A	146	SER	0	0.001	-0.043	35.955	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	147	THR	0	-0.012	0.002	30.608	0.073	0.073	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.772	-0.884	30.377	-9.974	-9.974	0.000	0.000	0.000	0.000
147	A	149	PHE	0	0.002	0.002	33.071	0.060	0.060	0.000	0.000	0.000	0.000
148	A	150	ILE	0	0.016	-0.004	35.918	0.121	0.121	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.023	0.018	31.922	0.077	0.077	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.021	0.015	32.970	0.002	0.002	0.000	0.000	0.000	0.000
151	A	153	ILE	0	-0.037	-0.017	35.493	0.117	0.117	0.000	0.000	0.000	0.000
152	A	154	MET	0	-0.014	0.001	36.033	0.119	0.119	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.018	0.023	33.656	0.046	0.046	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.046	-0.062	35.615	0.082	0.082	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.016	0.012	38.648	0.164	0.164	0.000	0.000	0.000	0.000
156	A	158	ASN	0	-0.054	-0.024	37.935	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	159	CYS	0	-0.043	-0.005	38.599	0.092	0.092	0.000	0.000	0.000	0.000
158	A	160	THR	0	0.014	0.009	35.915	-0.304	-0.304	0.000	0.000	0.000	0.000
159	A	161	PHE	0	0.024	-0.003	33.815	0.174	0.174	0.000	0.000	0.000	0.000
160	A	162	GLY	0	0.020	0.015	35.846	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	163	ALA	0	-0.015	0.009	38.045	0.195	0.195	0.000	0.000	0.000	0.000
162	A	164	PRO	0	-0.022	-0.009	40.797	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.745	-0.843	42.801	-7.242	-7.242	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.794	-0.886	45.222	-6.080	-6.080	0.000	0.000	0.000	0.000
165	A	167	ALA	0	-0.015	-0.004	47.385	-0.101	-0.101	0.000	0.000	0.000	0.000
166	A	168	SER	0	0.004	-0.020	48.832	-0.031	-0.031	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.768	0.841	42.555	7.118	7.118	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.005	0.017	41.980	-0.065	-0.065	0.000	0.000	0.000	0.000
169	A	171	LEU	0	0.013	0.005	45.908	-0.090	-0.090	0.000	0.000	0.000	0.000
170	A	172	HIS	0	-0.005	-0.023	48.185	-0.068	-0.068	0.000	0.000	0.000	0.000
171	A	173	THR	0	-0.053	-0.029	43.482	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.037	-0.023	42.485	-0.125	-0.125	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.014	-0.004	44.837	-0.043	-0.043	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.022	-0.003	46.693	0.060	0.060	0.000	0.000	0.000	0.000
175	A	177	LYS	1	0.851	0.943	39.699	7.708	7.708	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.027	-0.005	44.315	-0.126	-0.126	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.939	-0.968	46.820	-6.547	-6.547	0.000	0.000	0.000	0.000
178	A	180	LEU	0	-0.021	-0.018	49.205	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	181	CYS	0	-0.022	-0.004	50.621	-0.073	-0.073	0.000	0.000	0.000	0.000
180	A	182	CYS	0	-0.025	-0.008	52.655	0.062	0.062	0.000	0.000	0.000	0.000
181	A	183	SER	0	0.006	0.006	55.992	-0.073	-0.073	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.032	0.010	57.633	0.028	0.028	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.834	0.909	59.350	4.807	4.807	0.000	0.000	0.000	0.000
184	A	186	MET	0	0.037	0.044	61.589	0.037	0.037	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.027	-0.001	63.318	-0.065	-0.065	0.000	0.000	0.000	0.000
186	A	188	TRP	0	0.024	-0.015	63.035	0.071	0.071	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.851	0.891	67.293	4.418	4.418	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.787	-0.890	65.935	-4.903	-4.903	0.000	0.000	0.000	0.000
189	A	191	TRP	0	-0.009	-0.003	70.781	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	CYS	0	-0.012	0.000	73.570	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	193	ASN	0	-0.008	-0.006	75.455	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	194	VAL	0	0.018	0.007	76.379	0.038	0.038	0.000	0.000	0.000	0.000
193	A	195	CYS	0	-0.027	-0.030	71.826	0.005	0.005	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.040	0.046	74.143	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.005	-0.017	73.790	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.923	0.966	65.083	4.891	4.891	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.734	-0.825	68.048	-4.552	-4.552	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.073	-0.039	62.404	-0.059	-0.059	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.005	0.003	61.771	0.023	0.023	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.007	0.003	57.917	-0.103	-0.103	0.000	0.000	0.000	0.000
201	A	203	GLN	0	0.023	-0.010	57.310	0.127	0.127	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.026	0.012	54.771	-0.110	-0.110	0.000	0.000	0.000	0.000
203	A	205	LEU	0	0.063	0.020	49.877	0.104	0.104	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.972	0.979	51.746	6.100	6.100	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.001	0.017	55.514	0.070	0.070	0.000	0.000	0.000	0.000
206	A	208	CYS	0	-0.038	-0.006	55.625	0.116	0.116	0.000	0.000	0.000	0.000
207	A	209	CYS	0	-0.025	0.006	53.718	-0.043	-0.043	0.000	0.000	0.000	0.000
208	A	210	TYR	0	0.031	0.010	56.127	0.019	0.019	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.010	-0.011	54.588	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.000	0.003	58.023	0.035	0.035	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.025	-0.004	60.968	0.076	0.076	0.000	0.000	0.000	0.000
212	A	214	GLN	0	-0.040	-0.034	59.517	0.003	0.003	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.036	-0.034	62.937	0.015	0.015	0.000	0.000	0.000	0.000
214	A	216	VAL	0	0.027	0.005	65.333	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.862	-0.946	67.145	-4.574	-4.574	0.000	0.000	0.000	0.000
216	A	218	ASP	-1	-0.853	-0.912	67.132	-4.639	-4.639	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.078	-0.033	63.216	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.894	0.940	66.794	4.609	4.609	0.000	0.000	0.000	0.000
219	A	221	ALA	0	0.021	0.028	69.909	0.073	0.073	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.879	0.947	71.077	4.108	4.108	0.000	0.000	0.000	0.000
221	A	223	MET	0	-0.021	0.001	65.926	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	224	THR	0	-0.007	-0.017	71.082	0.018	0.018	0.000	0.000	0.000	0.000
223	A	225	TYR	0	0.007	-0.003	66.534	-0.038	-0.038	0.000	0.000	0.000	0.000
224	A	226	VAL	0	0.033	0.023	69.267	0.061	0.061	0.000	0.000	0.000	0.000
225	A	227	CYS	0	-0.084	-0.034	68.885	-0.102	-0.102	0.000	0.000	0.000	0.000
226	A	228	GLN	0	0.018	-0.007	64.767	-0.048	-0.048	0.000	0.000	0.000	0.000
227	A	229	CYS	0	-0.025	0.003	68.706	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	230	GLY	0	0.019	0.013	71.497	0.056	0.056	0.000	0.000	0.000	0.000
229	A	231	GLY	0	0.031	0.012	73.024	0.040	0.040	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.841	-0.916	73.727	-4.251	-4.251	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.800	0.885	67.872	4.703	4.703	0.000	0.000	0.000	0.000
232	A	234	HIS	0	0.026	0.010	72.651	-0.038	-0.038	0.000	0.000	0.000	0.000
233	A	235	ARG	1	0.844	0.913	63.184	4.939	4.939	0.000	0.000	0.000	0.000
234	A	236	GLN	0	0.033	0.021	70.426	0.062	0.062	0.000	0.000	0.000	0.000
235	A	237	ILE	0	-0.006	0.014	65.206	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	238	VAL	0	0.001	-0.009	69.018	0.072	0.072	0.000	0.000	0.000	0.000
237	A	239	GLU	-1	-0.824	-0.901	67.293	-4.691	-4.691	0.000	0.000	0.000	0.000
238	A	240	HIS	0	-0.054	-0.037	61.627	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	241	THR	0	0.014	0.008	63.295	0.069	0.069	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.011	-0.026	59.492	-0.048	-0.048	0.000	0.000	0.000	0.000
241	A	243	PRO	0	0.007	0.000	56.501	0.090	0.090	0.000	0.000	0.000	0.000
242	A	244	TRP	0	0.022	-0.004	52.520	0.053	0.053	0.000	0.000	0.000	0.000
243	A	245	LEU	0	-0.021	0.003	58.782	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.001	0.010	52.916	0.026	0.026	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.024	0.000	57.120	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	248	SER	0	0.007	-0.025	54.720	-0.027	-0.027	0.000	0.000	0.000	0.000
247	A	249	GLY	0	0.023	0.008	57.434	0.050	0.050	0.000	0.000	0.000	0.000
248	A	250	THR	0	0.038	0.014	57.466	-0.075	-0.075	0.000	0.000	0.000	0.000
249	A	251	PRO	0	-0.025	-0.028	56.160	0.080	0.080	0.000	0.000	0.000	0.000
250	A	252	ASN	0	-0.022	0.008	58.940	0.095	0.095	0.000	0.000	0.000	0.000
251	A	253	GLU	-1	-0.889	-0.935	62.624	-4.812	-4.812	0.000	0.000	0.000	0.000
252	A	254	LYS	1	0.971	0.993	64.383	4.821	4.821	0.000	0.000	0.000	0.000
253	A	255	LEU	0	0.011	0.006	65.448	-0.053	-0.053	0.000	0.000	0.000	0.000
254	A	256	VAL	0	-0.026	-0.014	63.011	0.033	0.033	0.000	0.000	0.000	0.000
255	A	257	THR	0	0.019	0.006	66.340	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	258	THR	0	-0.050	-0.040	66.039	-0.029	-0.029	0.000	0.000	0.000	0.000
257	A	259	SER	0	-0.004	0.005	68.900	0.038	0.038	0.000	0.000	0.000	0.000
258	A	260	THR	0	-0.013	-0.032	71.911	0.043	0.043	0.000	0.000	0.000	0.000
259	A	261	ALA	0	-0.046	-0.017	69.095	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	262	PRO	0	0.034	0.030	66.010	0.020	0.020	0.000	0.000	0.000	0.000
261	A	263	ASP	-1	-0.884	-0.930	66.750	-4.636	-4.636	0.000	0.000	0.000	0.000
262	A	264	PHE	0	-0.076	-0.035	61.651	-0.055	-0.055	0.000	0.000	0.000	0.000
263	A	265	VAL	0	0.026	0.001	58.470	0.019	0.019	0.000	0.000	0.000	0.000
264	A	266	ALA	0	-0.032	-0.022	55.984	-0.048	-0.048	0.000	0.000	0.000	0.000
265	A	267	PHE	0	-0.003	0.000	57.199	0.056	0.056	0.000	0.000	0.000	0.000
266	A	268	ASN	0	-0.019	-0.007	51.981	-0.059	-0.059	0.000	0.000	0.000	0.000
267	A	269	VAL	0	-0.029	-0.014	54.776	0.104	0.104	0.000	0.000	0.000	0.000
268	A	270	PHE	0	0.045	0.032	51.311	-0.082	-0.082	0.000	0.000	0.000	0.000
269	A	271	GLN	0	-0.036	-0.032	54.367	0.073	0.073	0.000	0.000	0.000	0.000
270	A	272	GLY	0	-0.021	-0.018	54.413	-0.083	-0.083	0.000	0.000	0.000	0.000
271	A	273	ILE	0	-0.020	-0.001	53.553	0.115	0.115	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.801	-0.898	50.918	-6.241	-6.241	0.000	0.000	0.000	0.000
273	A	275	THR	0	-0.009	-0.034	47.153	-0.133	-0.133	0.000	0.000	0.000	0.000
274	A	276	ALA	0	-0.033	-0.003	45.193	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	277	VAL	0	-0.036	-0.014	46.760	-0.019	-0.019	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.031	0.028	49.658	0.146	0.146	0.000	0.000	0.000	0.000
277	A	279	HIS	1	0.784	0.873	49.623	6.018	6.018	0.000	0.000	0.000	0.000
278	A	280	TYR	0	0.029	-0.029	48.877	0.136	0.136	0.000	0.000	0.000	0.000
279	A	281	VAL	0	-0.061	-0.031	50.355	-0.071	-0.071	0.000	0.000	0.000	0.000
280	A	282	HIS	0	0.040	0.030	51.061	0.073	0.073	0.000	0.000	0.000	0.000
281	A	283	ALA	0	0.001	-0.003	53.067	0.035	0.035	0.000	0.000	0.000	0.000
282	A	284	ARG	1	0.842	0.905	50.551	5.935	5.935	0.000	0.000	0.000	0.000
283	A	285	LEU	0	0.015	0.023	57.865	0.041	0.041	0.000	0.000	0.000	0.000
284	A	286	LYS	1	0.919	0.957	57.262	5.323	5.323	0.000	0.000	0.000	0.000
285	A	287	GLY	0	-0.006	-0.011	61.397	0.018	0.018	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.033	0.025	64.342	0.045	0.045	0.000	0.000	0.000	0.000
287	A	289	LEU	0	-0.016	-0.009	63.654	0.028	0.028	0.000	0.000	0.000	0.000
288	A	290	ILE	0	0.029	0.016	60.098	-0.071	-0.071	0.000	0.000	0.000	0.000
289	A	291	LEU	0	-0.058	-0.035	57.016	0.011	0.011	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.926	0.967	56.399	5.223	5.223	0.000	0.000	0.000	0.000
291	A	293	PHE	0	0.045	-0.007	51.081	0.003	0.003	0.000	0.000	0.000	0.000
292	A	294	ASP	-1	-0.794	-0.895	50.755	-6.098	-6.098	0.000	0.000	0.000	0.000
293	A	295	SER	0	0.007	0.001	45.949	-0.051	-0.051	0.000	0.000	0.000	0.000
294	A	296	GLY	0	0.021	0.017	46.351	-0.122	-0.122	0.000	0.000	0.000	0.000
295	A	297	THR	0	-0.043	-0.009	47.192	0.047	0.047	0.000	0.000	0.000	0.000
296	A	298	VAL	0	-0.019	-0.019	50.815	0.011	0.011	0.000	0.000	0.000	0.000
297	A	299	SER	0	0.000	0.003	53.897	0.076	0.076	0.000	0.000	0.000	0.000
298	A	300	LYS	1	0.970	0.980	57.544	5.109	5.109	0.000	0.000	0.000	0.000
299	A	301	THR	0	-0.039	-0.019	60.944	0.009	0.009	0.000	0.000	0.000	0.000
300	A	302	SER	0	0.060	0.042	63.949	-0.039	-0.039	0.000	0.000	0.000	0.000
301	A	303	ASP	-1	-0.817	-0.898	67.115	-4.504	-4.504	0.000	0.000	0.000	0.000
302	A	304	TRP	0	-0.033	-0.038	57.072	-0.081	-0.081	0.000	0.000	0.000	0.000
303	A	305	LYS	1	0.882	0.942	64.948	4.698	4.698	0.000	0.000	0.000	0.000
304	A	306	CYS	0	-0.071	-0.028	60.299	-0.072	-0.072	0.000	0.000	0.000	0.000
305	A	307	LYS	1	1.016	1.005	59.095	5.312	5.312	0.000	0.000	0.000	0.000
306	A	308	VAL	0	0.031	0.020	58.442	-0.120	-0.120	0.000	0.000	0.000	0.000
307	A	309	THR	0	0.001	0.000	54.930	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	310	ASP	-1	-0.714	-0.795	52.793	-5.900	-5.900	0.000	0.000	0.000	0.000
309	A	311	VAL	0	-0.019	-0.017	56.309	0.030	0.030	0.000	0.000	0.000	0.000
310	A	312	LEU	0	-0.019	0.001	54.777	-0.030	-0.030	0.000	0.000	0.000	0.000
311	A	313	PHE	0	0.063	0.008	58.327	0.067	0.067	0.000	0.000	0.000	0.000
312	A	314	PRO	0	0.043	0.015	60.249	-0.101	-0.101	0.000	0.000	0.000	0.000
313	A	315	GLY	0	-0.023	0.009	61.559	0.004	0.004	0.000	0.000	0.000	0.000
314	A	316	GLN	0	-0.010	0.001	62.324	0.160	0.160	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.894	0.934	63.261	4.905	4.905	0.000	0.000	0.000	0.000
316	A	318	TYR	0	0.012	0.012	67.834	0.033	0.033	0.000	0.000	0.000	0.000
317	A	319	SER	0	0.014	-0.003	69.698	-0.053	-0.053	0.000	0.000	0.000	0.000
318	A	320	SER	0	-0.045	-0.019	72.404	0.034	0.034	0.000	0.000	0.000	0.000
319	A	321	ASP	-1	-0.900	-0.942	74.844	-4.108	-4.108	0.000	0.000	0.000	0.000
320	A	322	CYS	0	-0.014	0.001	77.734	0.074	0.074	0.000	0.000	0.000	0.000
321	A	323	ASN	0	-0.004	-0.003	77.770	-0.109	-0.109	0.000	0.000	0.000	0.000
322	A	324	VAL	0	0.030	-0.003	74.180	0.029	0.029	0.000	0.000	0.000	0.000
323	A	325	VAL	0	-0.060	-0.020	76.103	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	326	ARG	0	-0.010	0.011	78.573	0.054	0.054	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:3:LEU)