FMO DATABASE

FMODB ID: QLKYY

Calculation Name: 2EBN-A-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EBN

Chain ID: A

ChEMBL ID:

UniProt ID: P36911

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	285
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4024742.861089
FMO2-HF: Nuclear repulsion	3915064.697935
FMO2-HF: Total energy	-109678.163155
FMO2-MP2: Total energy	-110000.211788

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

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.
-9.822	-3.23	7.873	-7.763	-6.701	-0.072

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.830 / q_NPA : 0.900

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	7	LYS	1	0.830	0.909	3.386	16.013	18.394	-0.012	-1.263	-1.106	-0.001
29	A	33	ASN	0	-0.031	-0.034	2.872	-0.016	2.007	0.111	-1.179	-0.955	-0.007
30	A	34	SER	0	-0.107	-0.048	1.975	-35.308	-33.141	7.702	-5.549	-4.320	-0.063
31	A	35	GLY	0	0.011	0.014	2.971	7.772	7.726	0.073	0.236	-0.263	-0.001
272	A	276	ASP	-1	-0.790	-0.882	4.646	-62.858	-62.791	-0.001	-0.008	-0.057	0.000
4	A	8	ALA	0	0.053	0.029	6.097	2.734	2.734	0.000	0.000	0.000	0.000
5	A	9	ASN	0	-0.020	-0.023	8.477	1.181	1.181	0.000	0.000	0.000	0.000
6	A	10	ILE	0	0.011	0.025	11.846	1.819	1.819	0.000	0.000	0.000	0.000
7	A	11	LYS	1	0.922	0.966	13.442	19.990	19.990	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.001	0.007	15.387	1.005	1.005	0.000	0.000	0.000	0.000
9	A	13	PHE	0	0.016	-0.005	16.971	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	14	SER	0	-0.009	-0.026	20.040	0.284	0.284	0.000	0.000	0.000	0.000
11	A	15	PHE	0	0.024	0.004	21.833	0.158	0.158	0.000	0.000	0.000	0.000
12	A	16	THR	0	-0.017	-0.017	24.825	-0.112	-0.112	0.000	0.000	0.000	0.000
13	A	17	GLU	-1	-0.787	-0.888	27.069	-9.200	-9.200	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.031	-0.030	29.834	0.004	0.004	0.000	0.000	0.000	0.000
15	A	19	ASN	0	-0.042	-0.025	31.863	0.279	0.279	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.908	-0.933	32.162	-9.074	-9.074	0.000	0.000	0.000	0.000
17	A	21	THR	0	-0.068	-0.061	26.625	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	22	ASN	0	0.003	-0.007	27.290	-0.323	-0.323	0.000	0.000	0.000	0.000
19	A	23	PRO	0	0.041	0.021	25.048	-0.469	-0.469	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.031	0.018	22.904	-0.745	-0.745	0.000	0.000	0.000	0.000
21	A	25	ASN	0	-0.008	-0.021	21.636	-0.865	-0.865	0.000	0.000	0.000	0.000
22	A	26	ASN	0	-0.055	-0.025	19.346	-0.986	-0.986	0.000	0.000	0.000	0.000
23	A	27	LEU	0	-0.027	-0.008	17.209	-1.209	-1.209	0.000	0.000	0.000	0.000
24	A	28	ASN	0	-0.031	-0.011	16.504	-1.138	-1.138	0.000	0.000	0.000	0.000
25	A	29	PHE	0	0.014	0.008	14.794	-0.265	-0.265	0.000	0.000	0.000	0.000
26	A	30	THR	0	-0.006	0.005	9.227	-0.498	-0.498	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.016	0.009	6.748	1.165	1.165	0.000	0.000	0.000	0.000
28	A	32	LYS	1	0.981	0.986	6.448	28.982	28.982	0.000	0.000	0.000	0.000
32	A	36	LYS	1	0.888	0.945	5.643	49.984	49.984	0.000	0.000	0.000	0.000
33	A	37	PRO	0	0.061	0.034	8.395	-0.577	-0.577	0.000	0.000	0.000	0.000
34	A	38	LEU	0	0.006	0.004	11.070	-1.470	-1.470	0.000	0.000	0.000	0.000
35	A	39	VAL	0	-0.015	-0.006	12.450	0.002	0.002	0.000	0.000	0.000	0.000
36	A	40	ASP	-1	-0.833	-0.898	13.310	-24.224	-24.224	0.000	0.000	0.000	0.000
37	A	41	MET	0	-0.023	-0.008	15.996	0.295	0.295	0.000	0.000	0.000	0.000
38	A	42	VAL	0	0.004	0.004	19.839	-0.080	-0.080	0.000	0.000	0.000	0.000
39	A	43	VAL	0	-0.028	0.001	22.432	0.321	0.321	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.001	-0.007	25.924	0.087	0.087	0.000	0.000	0.000	0.000
41	A	45	PHE	0	0.053	0.016	28.761	0.217	0.217	0.000	0.000	0.000	0.000
42	A	46	SER	0	0.067	0.011	31.102	-0.079	-0.079	0.000	0.000	0.000	0.000
43	A	47	ALA	0	-0.056	0.003	33.814	0.222	0.222	0.000	0.000	0.000	0.000
44	A	48	ASN	0	-0.017	-0.005	36.119	-0.110	-0.110	0.000	0.000	0.000	0.000
45	A	49	ILE	0	-0.039	0.000	39.240	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	50	ASN	0	-0.005	-0.005	41.603	-0.073	-0.073	0.000	0.000	0.000	0.000
47	A	51	TYR	0	-0.067	-0.079	45.235	0.026	0.026	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.798	-0.890	48.680	-6.172	-6.172	0.000	0.000	0.000	0.000
49	A	53	ALA	0	0.002	-0.022	50.857	0.038	0.038	0.000	0.000	0.000	0.000
50	A	54	ALA	0	-0.038	0.001	54.273	0.112	0.112	0.000	0.000	0.000	0.000
51	A	55	ASN	0	-0.079	-0.057	52.631	0.166	0.166	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.819	-0.864	53.390	-6.105	-6.105	0.000	0.000	0.000	0.000
53	A	57	LYS	1	0.915	0.973	47.319	6.550	6.550	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.011	-0.009	44.153	0.005	0.005	0.000	0.000	0.000	0.000
55	A	59	PHE	0	-0.025	-0.018	43.702	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	60	VAL	0	0.033	0.014	37.373	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.060	-0.021	40.487	0.078	0.078	0.000	0.000	0.000	0.000
58	A	62	ASN	0	0.014	-0.013	37.335	-0.284	-0.284	0.000	0.000	0.000	0.000
59	A	63	ASN	0	0.050	0.026	37.375	0.111	0.111	0.000	0.000	0.000	0.000
60	A	64	PRO	0	0.057	0.000	38.692	-0.165	-0.165	0.000	0.000	0.000	0.000
61	A	65	ASN	0	0.025	0.030	35.068	-0.049	-0.049	0.000	0.000	0.000	0.000
62	A	66	VAL	0	0.009	0.009	33.994	-0.257	-0.257	0.000	0.000	0.000	0.000
63	A	67	GLN	0	0.000	-0.013	34.642	-0.132	-0.132	0.000	0.000	0.000	0.000
64	A	68	HIS	0	0.014	0.016	34.118	0.139	0.139	0.000	0.000	0.000	0.000
65	A	69	LEU	0	0.002	-0.002	29.752	-0.205	-0.205	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.034	-0.010	31.586	-0.284	-0.284	0.000	0.000	0.000	0.000
67	A	71	THR	0	0.008	-0.002	33.487	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	72	ASN	0	-0.067	-0.026	33.176	0.013	0.013	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.948	0.985	29.821	9.643	9.643	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.032	-0.023	28.451	-0.479	-0.479	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.816	0.904	28.163	9.553	9.553	0.000	0.000	0.000	0.000
72	A	76	TYR	0	-0.008	-0.049	27.081	-0.314	-0.314	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.011	0.001	25.327	-0.422	-0.422	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.868	0.917	23.961	12.228	12.228	0.000	0.000	0.000	0.000
75	A	79	PRO	0	0.032	0.009	22.058	-0.609	-0.609	0.000	0.000	0.000	0.000
76	A	80	LEU	0	-0.012	0.000	19.570	-0.959	-0.959	0.000	0.000	0.000	0.000
77	A	81	GLN	0	-0.022	-0.023	18.972	-0.661	-0.661	0.000	0.000	0.000	0.000
78	A	82	ASP	-1	-0.832	-0.895	19.787	-14.230	-14.230	0.000	0.000	0.000	0.000
79	A	83	LYS	1	0.879	0.942	14.526	18.806	18.806	0.000	0.000	0.000	0.000
80	A	84	GLY	0	-0.013	-0.002	14.898	-1.502	-1.502	0.000	0.000	0.000	0.000
81	A	85	ILE	0	-0.052	-0.016	15.867	0.102	0.102	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.865	0.931	17.998	16.815	16.815	0.000	0.000	0.000	0.000
83	A	87	VAL	0	0.003	-0.002	21.146	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	88	ILE	0	-0.021	-0.002	23.790	0.370	0.370	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.002	0.004	26.686	0.003	0.003	0.000	0.000	0.000	0.000
86	A	90	SER	0	-0.020	-0.016	30.252	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	91	ILE	0	-0.037	-0.019	31.795	0.238	0.238	0.000	0.000	0.000	0.000
88	A	92	LEU	0	0.009	0.015	35.444	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	93	GLY	0	0.054	0.022	37.617	0.146	0.146	0.000	0.000	0.000	0.000
90	A	94	ASN	0	-0.058	-0.051	41.201	-0.068	-0.068	0.000	0.000	0.000	0.000
91	A	95	HIS	0	0.029	0.008	43.558	0.252	0.252	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.749	-0.823	46.932	-6.672	-6.672	0.000	0.000	0.000	0.000
93	A	97	ARG	1	0.908	0.958	47.870	5.939	5.939	0.000	0.000	0.000	0.000
94	A	98	SER	0	-0.071	-0.039	46.025	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.099	0.040	42.813	-0.068	-0.068	0.000	0.000	0.000	0.000
96	A	100	ILE	0	-0.026	-0.007	37.377	0.078	0.078	0.000	0.000	0.000	0.000
97	A	101	ALA	0	0.016	0.007	40.594	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	102	ASN	0	-0.001	-0.011	42.698	0.026	0.026	0.000	0.000	0.000	0.000
99	A	103	LEU	0	0.030	0.029	42.880	0.210	0.210	0.000	0.000	0.000	0.000
100	A	104	SER	0	-0.001	-0.008	46.130	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	105	THR	0	0.028	-0.008	45.585	-0.112	-0.112	0.000	0.000	0.000	0.000
102	A	106	ALA	0	0.017	0.015	46.002	-0.113	-0.113	0.000	0.000	0.000	0.000
103	A	107	ARG	1	0.834	0.916	46.866	6.309	6.309	0.000	0.000	0.000	0.000
104	A	108	ALA	0	0.001	0.001	42.554	-0.120	-0.120	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.850	0.909	42.453	7.140	7.140	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.003	0.010	43.142	-0.110	-0.110	0.000	0.000	0.000	0.000
107	A	111	PHE	0	0.047	0.002	39.305	-0.119	-0.119	0.000	0.000	0.000	0.000
108	A	112	ALA	0	0.032	0.017	38.848	-0.192	-0.192	0.000	0.000	0.000	0.000
109	A	113	GLN	0	-0.040	-0.020	38.740	-0.180	-0.180	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.890	-0.950	40.208	-7.530	-7.530	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.040	-0.006	35.687	-0.208	-0.208	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.891	0.923	35.022	8.707	8.707	0.000	0.000	0.000	0.000
113	A	117	ASN	0	0.011	0.008	36.035	-0.241	-0.241	0.000	0.000	0.000	0.000
114	A	118	THR	0	-0.026	-0.022	34.741	-0.048	-0.048	0.000	0.000	0.000	0.000
115	A	119	CYS	0	-0.053	-0.037	31.558	-0.272	-0.272	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.868	-0.906	31.949	-9.529	-9.529	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.012	0.008	33.741	-0.169	-0.169	0.000	0.000	0.000	0.000
118	A	122	TYR	0	-0.006	-0.024	32.476	-0.066	-0.066	0.000	0.000	0.000	0.000
119	A	123	ASN	0	-0.063	-0.024	26.741	-0.156	-0.156	0.000	0.000	0.000	0.000
120	A	124	LEU	0	0.034	0.039	27.895	-0.489	-0.489	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.794	-0.897	23.805	-13.264	-13.264	0.000	0.000	0.000	0.000
122	A	126	GLY	0	-0.002	-0.004	26.364	-0.083	-0.083	0.000	0.000	0.000	0.000
123	A	127	VAL	0	0.009	0.012	28.508	0.059	0.059	0.000	0.000	0.000	0.000
124	A	128	PHE	0	0.003	0.009	28.229	-0.333	-0.333	0.000	0.000	0.000	0.000
125	A	129	PHE	0	0.003	-0.003	30.366	0.291	0.291	0.000	0.000	0.000	0.000
126	A	130	ASP	0	-0.008	-0.065	33.211	-0.270	-0.270	0.000	0.000	0.000	0.000
127	A	131	ASP	-1	-0.755	-0.852	35.154	-7.568	-7.568	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.776	-0.828	36.109	-8.740	-8.740	0.000	0.000	0.000	0.000
129	A	133	TYR	0	-0.022	-0.030	37.948	0.114	0.114	0.000	0.000	0.000	0.000
130	A	134	SER	0	-0.009	-0.008	42.881	0.036	0.036	0.000	0.000	0.000	0.000
131	A	135	ALA	0	-0.020	0.005	44.926	0.038	0.038	0.000	0.000	0.000	0.000
132	A	136	TYR	0	-0.089	-0.076	42.583	0.168	0.168	0.000	0.000	0.000	0.000
133	A	137	GLN	0	0.019	0.008	49.307	0.038	0.038	0.000	0.000	0.000	0.000
134	A	138	THR	0	-0.019	0.005	52.892	-0.074	-0.074	0.000	0.000	0.000	0.000
135	A	139	PRO	0	0.024	0.000	55.328	0.069	0.069	0.000	0.000	0.000	0.000
136	A	140	PRO	0	0.008	-0.002	52.556	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	141	PRO	0	-0.012	0.004	52.741	0.097	0.097	0.000	0.000	0.000	0.000
138	A	142	SER	0	0.054	0.023	54.302	-0.082	-0.082	0.000	0.000	0.000	0.000
139	A	143	GLY	0	0.066	0.032	52.902	-0.072	-0.072	0.000	0.000	0.000	0.000
140	A	144	PHE	0	-0.068	-0.017	47.752	-0.183	-0.183	0.000	0.000	0.000	0.000
141	A	145	VAL	0	-0.014	-0.007	47.939	0.136	0.136	0.000	0.000	0.000	0.000
142	A	146	THR	0	0.035	-0.004	49.794	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	147	PRO	0	-0.036	-0.013	45.897	-0.101	-0.101	0.000	0.000	0.000	0.000
144	A	148	SER	0	-0.015	-0.008	44.863	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	149	ASN	0	0.064	0.019	39.768	0.128	0.128	0.000	0.000	0.000	0.000
146	A	150	ASN	0	0.010	0.006	40.496	-0.311	-0.311	0.000	0.000	0.000	0.000
147	A	151	ALA	0	-0.021	0.005	42.664	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.032	0.018	38.502	-0.078	-0.078	0.000	0.000	0.000	0.000
149	A	153	ALA	0	-0.043	-0.009	37.799	-0.210	-0.210	0.000	0.000	0.000	0.000
150	A	154	ARG	1	0.755	0.838	38.450	7.248	7.248	0.000	0.000	0.000	0.000
151	A	155	LEU	0	0.022	0.016	38.313	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	156	ALA	0	0.009	0.015	34.440	-0.152	-0.152	0.000	0.000	0.000	0.000
153	A	157	TYR	0	0.003	-0.002	35.226	-0.260	-0.260	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-0.767	-0.882	36.696	-7.665	-7.665	0.000	0.000	0.000	0.000
155	A	159	THR	0	-0.013	-0.029	34.135	0.005	0.005	0.000	0.000	0.000	0.000
156	A	160	LYS	1	0.816	0.913	27.880	10.895	10.895	0.000	0.000	0.000	0.000
157	A	161	GLN	0	-0.036	-0.028	33.719	-0.302	-0.302	0.000	0.000	0.000	0.000
158	A	162	ALA	0	-0.005	0.011	36.469	0.070	0.070	0.000	0.000	0.000	0.000
159	A	163	MET	0	-0.067	-0.028	32.495	-0.058	-0.058	0.000	0.000	0.000	0.000
160	A	164	PRO	0	0.057	0.032	31.090	-0.361	-0.361	0.000	0.000	0.000	0.000
161	A	165	ASN	0	-0.050	-0.037	27.437	-0.252	-0.252	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.864	0.936	26.798	10.558	10.558	0.000	0.000	0.000	0.000
163	A	167	LEU	0	-0.024	-0.014	22.629	0.011	0.011	0.000	0.000	0.000	0.000
164	A	168	VAL	0	-0.010	0.001	27.219	0.301	0.301	0.000	0.000	0.000	0.000
165	A	169	THR	0	-0.057	-0.042	25.345	-0.263	-0.263	0.000	0.000	0.000	0.000
166	A	170	VAL	0	0.019	0.003	28.583	0.390	0.390	0.000	0.000	0.000	0.000
167	A	171	TYR	0	0.016	0.003	29.421	-0.390	-0.390	0.000	0.000	0.000	0.000
168	A	172	VAL	0	-0.031	0.001	29.381	0.341	0.341	0.000	0.000	0.000	0.000
169	A	173	TYR	0	0.022	-0.001	32.066	0.176	0.176	0.000	0.000	0.000	0.000
170	A	174	SER	0	-0.010	-0.031	35.210	0.005	0.005	0.000	0.000	0.000	0.000
171	A	175	ARG	1	0.821	0.915	38.985	7.400	7.400	0.000	0.000	0.000	0.000
172	A	176	THR	0	0.022	-0.017	34.348	0.138	0.138	0.000	0.000	0.000	0.000
173	A	177	SER	0	-0.065	0.005	34.440	-0.255	-0.255	0.000	0.000	0.000	0.000
174	A	178	SER	0	0.018	0.011	34.600	-0.109	-0.109	0.000	0.000	0.000	0.000
175	A	179	PHE	0	-0.017	-0.007	34.305	0.198	0.198	0.000	0.000	0.000	0.000
176	A	180	PRO	0	0.044	0.012	37.212	-0.102	-0.102	0.000	0.000	0.000	0.000
177	A	181	THR	0	-0.050	-0.019	39.051	0.190	0.190	0.000	0.000	0.000	0.000
178	A	182	ALA	0	0.016	0.016	39.006	-0.104	-0.104	0.000	0.000	0.000	0.000
179	A	183	VAL	0	-0.011	-0.002	39.250	0.263	0.263	0.000	0.000	0.000	0.000
180	A	184	ASP	-1	-0.801	-0.872	40.166	-7.434	-7.434	0.000	0.000	0.000	0.000
181	A	185	GLY	0	0.009	0.009	41.383	0.018	0.018	0.000	0.000	0.000	0.000
182	A	186	VAL	0	-0.024	-0.006	35.333	-0.151	-0.151	0.000	0.000	0.000	0.000
183	A	187	ASN	0	0.024	-0.001	34.391	0.232	0.232	0.000	0.000	0.000	0.000
184	A	188	ALA	0	0.075	0.032	33.686	-0.176	-0.176	0.000	0.000	0.000	0.000
185	A	189	GLY	0	-0.024	-0.011	29.648	-0.210	-0.210	0.000	0.000	0.000	0.000
186	A	190	SER	0	-0.075	-0.035	28.955	-0.223	-0.223	0.000	0.000	0.000	0.000
187	A	191	TYR	0	-0.025	-0.019	31.187	0.103	0.103	0.000	0.000	0.000	0.000
188	A	192	VAL	0	-0.032	0.001	28.655	0.016	0.016	0.000	0.000	0.000	0.000
189	A	193	ASP	-1	-0.808	-0.877	24.820	-11.853	-11.853	0.000	0.000	0.000	0.000
190	A	194	TYR	0	-0.031	-0.037	19.147	-0.674	-0.674	0.000	0.000	0.000	0.000
191	A	195	ALA	0	0.006	0.020	25.498	0.449	0.449	0.000	0.000	0.000	0.000
192	A	196	ILE	0	-0.042	-0.024	24.508	-0.521	-0.521	0.000	0.000	0.000	0.000
193	A	197	HIS	0	0.014	0.002	25.978	0.702	0.702	0.000	0.000	0.000	0.000
194	A	198	ASP	-1	-0.801	-0.865	27.868	-10.092	-10.092	0.000	0.000	0.000	0.000
195	A	199	TYR	0	-0.008	-0.025	27.560	-0.278	-0.278	0.000	0.000	0.000	0.000
196	A	200	GLY	0	-0.037	-0.007	27.374	0.366	0.366	0.000	0.000	0.000	0.000
197	A	201	GLY	0	-0.044	-0.015	28.362	0.073	0.073	0.000	0.000	0.000	0.000
198	A	202	SER	0	0.007	-0.018	26.116	-0.410	-0.410	0.000	0.000	0.000	0.000
199	A	203	TYR	0	0.003	0.014	26.886	-0.207	-0.207	0.000	0.000	0.000	0.000
200	A	204	ASP	-1	-0.799	-0.894	26.912	-11.811	-11.811	0.000	0.000	0.000	0.000
201	A	205	LEU	0	0.049	0.005	27.040	0.368	0.368	0.000	0.000	0.000	0.000
202	A	206	ALA	0	0.007	0.007	28.793	0.217	0.217	0.000	0.000	0.000	0.000
203	A	207	THR	0	-0.028	-0.019	30.394	0.148	0.148	0.000	0.000	0.000	0.000
204	A	208	ASN	0	-0.013	-0.003	32.519	0.286	0.286	0.000	0.000	0.000	0.000
205	A	209	TYR	0	0.006	-0.039	30.853	0.120	0.120	0.000	0.000	0.000	0.000
206	A	210	PRO	0	0.040	0.026	31.691	-0.323	-0.323	0.000	0.000	0.000	0.000
207	A	211	GLY	0	0.024	0.008	30.809	0.046	0.046	0.000	0.000	0.000	0.000
208	A	212	LEU	0	-0.010	0.006	26.489	-0.292	-0.292	0.000	0.000	0.000	0.000
209	A	213	ALA	0	0.017	0.016	23.330	-0.061	-0.061	0.000	0.000	0.000	0.000
210	A	214	LYS	1	0.915	0.929	21.049	13.956	13.956	0.000	0.000	0.000	0.000
211	A	215	SER	0	0.022	-0.001	19.161	-0.262	-0.262	0.000	0.000	0.000	0.000
212	A	216	GLY	0	0.053	0.035	20.406	-0.527	-0.527	0.000	0.000	0.000	0.000
213	A	217	MET	0	-0.079	-0.008	22.585	0.475	0.475	0.000	0.000	0.000	0.000
214	A	218	VAL	0	-0.025	-0.004	20.879	-0.816	-0.816	0.000	0.000	0.000	0.000
215	A	219	MET	0	-0.022	-0.006	21.519	0.772	0.772	0.000	0.000	0.000	0.000
216	A	220	SER	0	-0.027	-0.028	22.100	-0.388	-0.388	0.000	0.000	0.000	0.000
217	A	221	SER	0	-0.032	-0.023	23.696	-0.518	-0.518	0.000	0.000	0.000	0.000
218	A	222	GLN	0	0.032	-0.006	20.629	0.812	0.812	0.000	0.000	0.000	0.000
219	A	223	GLU	-1	-0.784	-0.871	25.307	-10.501	-10.501	0.000	0.000	0.000	0.000
220	A	224	PHE	0	-0.018	-0.029	20.914	-0.038	-0.038	0.000	0.000	0.000	0.000
221	A	225	ASN	0	-0.018	-0.003	26.958	0.026	0.026	0.000	0.000	0.000	0.000
222	A	226	GLN	0	-0.047	-0.054	30.501	0.357	0.357	0.000	0.000	0.000	0.000
223	A	227	GLY	0	-0.013	0.009	28.922	0.181	0.181	0.000	0.000	0.000	0.000
224	A	228	ARG	1	0.903	0.962	29.403	9.878	9.878	0.000	0.000	0.000	0.000
225	A	229	TYR	0	0.022	0.010	24.335	-0.177	-0.177	0.000	0.000	0.000	0.000
226	A	230	ALA	0	0.001	0.010	22.213	0.340	0.340	0.000	0.000	0.000	0.000
227	A	231	THR	0	0.005	-0.006	23.122	-0.425	-0.425	0.000	0.000	0.000	0.000
228	A	232	ALA	0	0.071	0.031	19.646	-0.348	-0.348	0.000	0.000	0.000	0.000
229	A	233	GLN	0	0.035	0.011	19.800	-1.035	-1.035	0.000	0.000	0.000	0.000
230	A	234	ALA	0	0.013	0.022	21.811	-0.167	-0.167	0.000	0.000	0.000	0.000
231	A	235	LEU	0	0.037	0.023	17.176	-0.092	-0.092	0.000	0.000	0.000	0.000
232	A	236	ARG	1	1.031	1.007	16.812	16.404	16.404	0.000	0.000	0.000	0.000
233	A	237	ASN	0	-0.055	-0.041	18.271	0.122	0.122	0.000	0.000	0.000	0.000
234	A	238	ILE	0	0.004	0.015	17.617	0.304	0.304	0.000	0.000	0.000	0.000
235	A	239	VAL	0	0.016	0.015	13.475	0.067	0.067	0.000	0.000	0.000	0.000
236	A	240	THR	0	-0.086	-0.061	16.221	0.364	0.364	0.000	0.000	0.000	0.000
237	A	241	LYS	1	0.930	0.980	18.284	13.077	13.077	0.000	0.000	0.000	0.000
238	A	242	GLY	0	0.000	0.019	17.265	0.565	0.565	0.000	0.000	0.000	0.000
239	A	243	TYR	0	-0.109	-0.094	18.322	0.594	0.594	0.000	0.000	0.000	0.000
240	A	244	GLY	0	0.044	0.019	17.693	-0.990	-0.990	0.000	0.000	0.000	0.000
241	A	245	GLY	0	0.005	0.005	17.351	-0.938	-0.938	0.000	0.000	0.000	0.000
242	A	246	HIS	0	-0.037	-0.002	17.564	0.401	0.401	0.000	0.000	0.000	0.000
243	A	247	MET	0	-0.002	0.012	19.375	-0.287	-0.287	0.000	0.000	0.000	0.000
244	A	248	ILE	0	0.002	0.013	19.325	0.135	0.135	0.000	0.000	0.000	0.000
245	A	249	PHE	0	0.068	0.025	22.928	-0.128	-0.128	0.000	0.000	0.000	0.000
246	A	250	ALA	0	0.033	0.024	26.251	0.099	0.099	0.000	0.000	0.000	0.000
247	A	251	MET	0	-0.056	-0.004	20.314	0.187	0.187	0.000	0.000	0.000	0.000
248	A	252	ASP	-1	-0.724	-0.856	24.423	-11.241	-11.241	0.000	0.000	0.000	0.000
249	A	253	PRO	0	-0.029	-0.022	22.443	0.145	0.145	0.000	0.000	0.000	0.000
250	A	254	ASN	0	-0.081	-0.041	25.076	0.325	0.325	0.000	0.000	0.000	0.000
251	A	255	ARG	1	0.876	0.958	27.625	11.309	11.309	0.000	0.000	0.000	0.000
252	A	256	SER	0	0.033	0.002	28.910	-0.370	-0.370	0.000	0.000	0.000	0.000
253	A	257	ASN	0	0.015	0.004	28.794	-0.125	-0.125	0.000	0.000	0.000	0.000
254	A	258	PHE	0	0.044	0.027	20.706	-0.535	-0.535	0.000	0.000	0.000	0.000
255	A	259	THR	0	0.006	-0.019	24.161	-0.547	-0.547	0.000	0.000	0.000	0.000
256	A	260	SER	0	0.003	-0.001	24.823	-0.365	-0.365	0.000	0.000	0.000	0.000
257	A	261	GLY	0	0.039	0.024	25.824	0.132	0.132	0.000	0.000	0.000	0.000
258	A	262	GLN	0	-0.027	-0.013	23.096	-0.863	-0.863	0.000	0.000	0.000	0.000
259	A	263	LEU	0	0.007	0.015	18.389	-0.856	-0.856	0.000	0.000	0.000	0.000
260	A	264	PRO	0	-0.044	-0.029	19.170	-1.081	-1.081	0.000	0.000	0.000	0.000
261	A	265	ALA	0	0.039	0.033	19.487	-0.776	-0.776	0.000	0.000	0.000	0.000
262	A	266	LEU	0	0.001	-0.005	16.779	-0.889	-0.889	0.000	0.000	0.000	0.000
263	A	267	LYS	1	0.930	0.963	14.918	15.508	15.508	0.000	0.000	0.000	0.000
264	A	268	LEU	0	-0.022	-0.002	14.734	-1.303	-1.303	0.000	0.000	0.000	0.000
265	A	269	ILE	0	0.006	0.004	14.075	-0.781	-0.781	0.000	0.000	0.000	0.000
266	A	270	ALA	0	-0.026	-0.019	10.795	-1.285	-1.285	0.000	0.000	0.000	0.000
267	A	271	LYS	1	0.962	0.990	10.394	17.430	17.430	0.000	0.000	0.000	0.000
268	A	272	GLU	-1	-0.936	-0.989	11.564	-20.298	-20.298	0.000	0.000	0.000	0.000
269	A	273	LEU	0	-0.050	-0.015	12.742	0.472	0.472	0.000	0.000	0.000	0.000
270	A	274	TYR	0	-0.082	-0.070	7.748	-0.734	-0.734	0.000	0.000	0.000	0.000
271	A	275	GLY	0	-0.016	0.019	6.851	-4.962	-4.962	0.000	0.000	0.000	0.000
273	A	277	GLU	-1	-0.909	-0.960	7.328	-23.828	-23.828	0.000	0.000	0.000	0.000
274	A	278	LEU	0	-0.037	-0.023	9.214	-1.461	-1.461	0.000	0.000	0.000	0.000
275	A	279	VAL	0	-0.045	-0.021	10.079	1.145	1.145	0.000	0.000	0.000	0.000
276	A	280	TYR	0	0.001	-0.006	12.856	-0.183	-0.183	0.000	0.000	0.000	0.000
277	A	281	SER	0	-0.022	-0.022	16.246	0.356	0.356	0.000	0.000	0.000	0.000
278	A	282	ASN	0	-0.013	-0.012	17.886	0.630	0.630	0.000	0.000	0.000	0.000
279	A	283	THR	0	-0.008	0.010	20.886	0.490	0.490	0.000	0.000	0.000	0.000
280	A	284	PRO	0	0.000	0.010	22.735	-0.182	-0.182	0.000	0.000	0.000	0.000
281	A	285	TYR	0	0.026	0.008	21.521	0.379	0.379	0.000	0.000	0.000	0.000
282	A	286	SER	0	0.063	0.033	26.726	-0.124	-0.124	0.000	0.000	0.000	0.000
283	A	287	LYS	1	0.846	0.922	30.231	8.549	8.549	0.000	0.000	0.000	0.000
284	A	288	ASP	-1	-0.816	-0.864	32.291	-9.705	-9.705	0.000	0.000	0.000	0.000
285	A	289	TRP	-1	-0.853	-0.915	30.937	-8.614	-8.614	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)