FMO DATABASE

FMODB ID: RL188

Calculation Name: 1KOP-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | azide ion | beta-mercaptoethanol | zinc ion

Ligand 3-letter code: SO4 | AZI | BME | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1KOP

Chain ID: A

ChEMBL ID:

UniProt ID: Q50940

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	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2778754.924318
FMO2-HF: Nuclear repulsion	2691328.750874
FMO2-HF: Total energy	-87426.173444
FMO2-MP2: Total energy	-87682.76381

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:HIS)

Summations of interaction energy for fragment #1(A:4:HIS)

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.
-24.13	-21.982	16.595	-8.217	-10.525	-0.061

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.799 / q_NPA : 0.886

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	HIS	0	-0.044	-0.031	1.749	-24.201	-27.141	12.434	-5.675	-3.818	-0.064
4	A	7	TRP	0	0.030	0.003	2.555	2.253	4.351	3.749	-1.546	-4.301	0.007
5	A	8	GLY	0	-0.010	-0.007	4.950	-0.722	-0.654	-0.001	-0.005	-0.062	0.000
19	A	22	SER	0	-0.003	-0.022	4.501	-1.552	-1.535	-0.001	-0.004	-0.012	0.000
21	A	24	GLU	-1	-0.894	-0.940	3.654	-57.340	-56.401	0.009	-0.375	-0.573	-0.002
22	A	25	PHE	0	-0.005	-0.018	2.507	0.977	2.151	0.319	-0.379	-1.114	-0.001
63	A	66	HIS	1	0.854	0.949	2.852	34.015	34.807	0.086	-0.233	-0.645	-0.001
6	A	9	TYR	0	0.046	0.014	7.701	-0.134	-0.134	0.000	0.000	0.000	0.000
7	A	10	THR	0	0.007	0.009	11.285	0.958	0.958	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.023	0.014	11.921	-1.304	-1.304	0.000	0.000	0.000	0.000
9	A	12	HIS	0	0.055	0.019	12.749	0.154	0.154	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.846	-0.897	7.767	-30.327	-30.327	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.023	0.006	9.074	-1.691	-1.691	0.000	0.000	0.000	0.000
12	A	15	PRO	0	0.001	-0.033	11.699	-0.402	-0.402	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.978	-0.970	12.678	-16.261	-16.261	0.000	0.000	0.000	0.000
14	A	17	SER	0	0.031	0.011	12.611	0.482	0.482	0.000	0.000	0.000	0.000
15	A	18	TRP	0	-0.040	-0.023	8.892	-0.997	-0.997	0.000	0.000	0.000	0.000
16	A	19	GLY	0	-0.006	0.000	9.072	-2.282	-2.282	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.029	-0.015	11.290	1.290	1.290	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.011	0.020	7.187	0.063	0.063	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.923	-0.953	7.629	-24.007	-24.007	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.916	0.962	8.075	21.881	21.881	0.000	0.000	0.000	0.000
24	A	27	LEU	0	0.021	0.024	11.661	1.710	1.710	0.000	0.000	0.000	0.000
25	A	28	CYS	0	-0.063	-0.022	7.780	2.677	2.677	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.029	-0.020	12.693	0.882	0.882	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.064	-0.043	15.325	1.082	1.082	0.000	0.000	0.000	0.000
28	A	31	GLY	0	-0.003	0.014	16.454	0.807	0.807	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.898	0.938	17.933	13.185	13.185	0.000	0.000	0.000	0.000
30	A	33	ASN	0	-0.063	-0.042	20.006	1.135	1.135	0.000	0.000	0.000	0.000
31	A	34	GLN	0	0.061	0.029	14.820	-1.032	-1.032	0.000	0.000	0.000	0.000
32	A	35	SER	0	0.010	0.029	16.646	1.171	1.171	0.000	0.000	0.000	0.000
33	A	36	PRO	0	0.042	0.020	16.166	-1.079	-1.079	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.014	-0.001	18.935	0.006	0.006	0.000	0.000	0.000	0.000
35	A	38	ASN	0	0.042	0.018	22.708	0.184	0.184	0.000	0.000	0.000	0.000
36	A	39	ILE	0	0.004	0.006	25.793	0.168	0.168	0.000	0.000	0.000	0.000
37	A	40	THR	0	0.014	0.002	28.453	0.147	0.147	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.973	-0.980	31.696	-8.457	-8.457	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.074	-0.071	31.650	-0.263	-0.263	0.000	0.000	0.000	0.000
40	A	43	VAL	0	0.014	0.014	33.870	0.252	0.252	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.020	-0.003	35.083	-0.090	-0.090	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.040	0.001	35.831	0.107	0.107	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.917	0.956	36.805	7.178	7.178	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.009	0.009	30.917	-0.056	-0.056	0.000	0.000	0.000	0.000
45	A	48	PRO	0	-0.010	0.007	31.293	0.171	0.171	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.010	0.002	32.233	-0.218	-0.218	0.000	0.000	0.000	0.000
47	A	50	ILE	0	0.020	0.016	27.236	-0.112	-0.112	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.923	0.968	30.421	9.075	9.075	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.002	-0.001	26.950	-0.198	-0.198	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.039	-0.019	28.051	0.385	0.385	0.000	0.000	0.000	0.000
51	A	54	TYR	0	-0.025	-0.034	22.955	-0.336	-0.336	0.000	0.000	0.000	0.000
52	A	55	LYS	1	1.025	1.014	26.908	10.629	10.629	0.000	0.000	0.000	0.000
53	A	56	PRO	0	-0.009	0.010	27.038	-0.405	-0.405	0.000	0.000	0.000	0.000
54	A	57	SER	0	0.006	-0.007	24.110	0.085	0.085	0.000	0.000	0.000	0.000
55	A	58	MET	0	-0.008	0.006	24.556	0.018	0.018	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.002	0.008	19.884	-0.350	-0.350	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.884	-0.941	15.886	-16.300	-16.300	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.018	0.011	16.639	-0.284	-0.284	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.887	-0.948	10.718	-21.988	-21.988	0.000	0.000	0.000	0.000
60	A	63	ASN	0	-0.045	-0.019	11.095	-0.976	-0.976	0.000	0.000	0.000	0.000
61	A	64	ASN	0	0.070	0.010	6.612	-0.746	-0.746	0.000	0.000	0.000	0.000
62	A	65	GLY	0	0.034	0.019	6.113	-2.632	-2.632	0.000	0.000	0.000	0.000
64	A	67	THR	0	-0.016	-0.022	7.789	1.561	1.561	0.000	0.000	0.000	0.000
65	A	68	ILE	0	0.026	0.026	11.015	-0.522	-0.522	0.000	0.000	0.000	0.000
66	A	69	GLN	0	-0.067	-0.055	9.954	0.115	0.115	0.000	0.000	0.000	0.000
67	A	70	VAL	0	0.009	0.007	13.697	0.205	0.205	0.000	0.000	0.000	0.000
68	A	71	ASN	0	-0.027	-0.023	12.583	-0.370	-0.370	0.000	0.000	0.000	0.000
69	A	72	TYR	0	0.025	-0.005	15.862	0.751	0.751	0.000	0.000	0.000	0.000
70	A	73	PRO	0	-0.047	-0.025	17.546	-0.340	-0.340	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.943	-0.958	18.541	-11.194	-11.194	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.024	0.006	21.310	-0.225	-0.225	0.000	0.000	0.000	0.000
73	A	76	GLY	0	-0.017	-0.025	22.856	0.245	0.245	0.000	0.000	0.000	0.000
74	A	77	ASN	0	-0.016	0.004	22.965	0.528	0.528	0.000	0.000	0.000	0.000
75	A	78	THR	0	-0.017	-0.023	23.369	-0.389	-0.389	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.048	0.034	23.801	0.324	0.324	0.000	0.000	0.000	0.000
77	A	80	THR	0	-0.059	-0.029	26.026	-0.080	-0.080	0.000	0.000	0.000	0.000
78	A	81	VAL	0	0.032	0.010	26.653	0.216	0.216	0.000	0.000	0.000	0.000
79	A	82	ASN	0	-0.001	-0.003	29.204	0.078	0.078	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.013	0.008	31.741	0.022	0.022	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.936	0.981	26.500	9.503	9.503	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.006	-0.015	26.240	0.197	0.197	0.000	0.000	0.000	0.000
83	A	86	TYR	0	0.047	0.034	20.980	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	87	THR	0	-0.008	-0.018	20.700	0.486	0.486	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.045	-0.019	18.913	-0.611	-0.611	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.891	0.942	14.628	15.457	15.457	0.000	0.000	0.000	0.000
87	A	90	GLN	0	0.066	0.038	10.868	0.457	0.457	0.000	0.000	0.000	0.000
88	A	91	PHE	0	0.024	0.018	15.609	0.505	0.505	0.000	0.000	0.000	0.000
89	A	92	HIS	0	0.008	0.012	12.959	-0.386	-0.386	0.000	0.000	0.000	0.000
90	A	93	PHE	0	0.019	0.004	14.869	0.683	0.683	0.000	0.000	0.000	0.000
91	A	94	HIS	1	0.825	0.912	11.643	16.931	16.931	0.000	0.000	0.000	0.000
92	A	95	VAL	0	0.018	0.035	16.038	0.900	0.900	0.000	0.000	0.000	0.000
93	A	96	PRO	0	0.055	0.035	17.013	-0.510	-0.510	0.000	0.000	0.000	0.000
94	A	97	SER	0	-0.046	-0.042	18.368	-0.444	-0.444	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.736	-0.856	14.102	-17.787	-17.787	0.000	0.000	0.000	0.000
96	A	99	ASN	0	-0.054	-0.050	18.548	0.234	0.234	0.000	0.000	0.000	0.000
97	A	100	GLN	0	-0.006	0.005	21.755	0.324	0.324	0.000	0.000	0.000	0.000
98	A	101	ILE	0	-0.013	0.001	25.187	0.067	0.067	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.947	0.964	28.823	8.467	8.467	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.009	0.014	27.924	0.232	0.232	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.797	0.892	27.942	9.057	9.057	0.000	0.000	0.000	0.000
102	A	105	THR	0	0.031	0.014	22.577	-0.371	-0.371	0.000	0.000	0.000	0.000
103	A	106	PHE	0	-0.036	-0.028	23.990	0.433	0.433	0.000	0.000	0.000	0.000
104	A	107	PRO	0	-0.001	-0.011	23.140	-0.441	-0.441	0.000	0.000	0.000	0.000
105	A	108	MET	0	0.005	0.018	19.729	-0.438	-0.438	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.741	-0.836	19.090	-13.060	-13.060	0.000	0.000	0.000	0.000
107	A	110	ALA	0	-0.020	0.008	18.464	-0.597	-0.597	0.000	0.000	0.000	0.000
108	A	111	HIS	1	0.755	0.850	14.540	15.847	15.847	0.000	0.000	0.000	0.000
109	A	112	PHE	0	0.044	0.019	17.026	-0.471	-0.471	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.008	0.000	13.092	0.293	0.293	0.000	0.000	0.000	0.000
111	A	114	HIS	0	0.011	0.013	16.416	0.428	0.428	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.020	-0.004	14.284	-0.559	-0.559	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.816	-0.900	18.384	-12.233	-12.233	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.876	-0.952	20.695	-11.638	-11.638	0.000	0.000	0.000	0.000
115	A	118	ASN	0	-0.070	-0.028	21.778	-0.069	-0.069	0.000	0.000	0.000	0.000
116	A	119	LYS	1	0.915	0.961	15.821	15.847	15.847	0.000	0.000	0.000	0.000
117	A	120	GLN	0	0.038	0.021	16.801	-1.255	-1.255	0.000	0.000	0.000	0.000
118	A	121	PRO	0	0.015	-0.004	14.926	0.427	0.427	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.024	0.007	17.282	0.594	0.594	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.017	-0.002	16.002	-0.304	-0.304	0.000	0.000	0.000	0.000
121	A	124	LEU	0	-0.001	0.012	18.882	0.518	0.518	0.000	0.000	0.000	0.000
122	A	125	ALA	0	-0.006	-0.015	20.554	-0.417	-0.417	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.011	0.002	21.829	0.560	0.560	0.000	0.000	0.000	0.000
124	A	127	LEU	0	0.025	0.024	22.640	-0.452	-0.452	0.000	0.000	0.000	0.000
125	A	128	TYR	0	0.009	-0.016	22.383	0.219	0.219	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.802	-0.899	26.272	-8.910	-8.910	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.009	-0.008	28.662	-0.084	-0.084	0.000	0.000	0.000	0.000
128	A	131	GLY	0	0.005	-0.008	29.818	0.279	0.279	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.940	0.987	32.326	8.044	8.044	0.000	0.000	0.000	0.000
130	A	133	THR	0	0.056	0.021	29.635	-0.142	-0.142	0.000	0.000	0.000	0.000
131	A	134	ASN	0	-0.058	-0.047	27.210	0.282	0.282	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.048	0.014	28.365	-0.221	-0.221	0.000	0.000	0.000	0.000
133	A	136	ARG	1	0.748	0.863	28.574	9.366	9.366	0.000	0.000	0.000	0.000
134	A	137	LEU	0	0.021	0.016	22.401	-0.187	-0.187	0.000	0.000	0.000	0.000
135	A	138	SER	0	-0.045	-0.026	24.480	-0.345	-0.345	0.000	0.000	0.000	0.000
136	A	139	SER	0	0.017	0.009	25.917	-0.245	-0.245	0.000	0.000	0.000	0.000
137	A	140	ILE	0	0.031	0.014	19.689	-0.200	-0.200	0.000	0.000	0.000	0.000
138	A	141	TRP	0	-0.026	-0.043	20.019	-0.380	-0.380	0.000	0.000	0.000	0.000
139	A	142	ASN	0	-0.044	-0.033	22.728	-0.222	-0.222	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.006	0.003	20.654	0.034	0.034	0.000	0.000	0.000	0.000
141	A	144	MET	0	-0.034	0.010	17.512	-0.469	-0.469	0.000	0.000	0.000	0.000
142	A	145	PRO	0	0.007	0.009	15.203	0.319	0.319	0.000	0.000	0.000	0.000
143	A	146	MET	0	-0.003	0.002	15.721	-0.495	-0.495	0.000	0.000	0.000	0.000
144	A	147	THR	0	0.010	0.012	14.193	-0.132	-0.132	0.000	0.000	0.000	0.000
145	A	148	ALA	0	0.007	0.006	9.783	0.188	0.188	0.000	0.000	0.000	0.000
146	A	149	GLY	0	0.037	0.022	11.611	0.237	0.237	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.848	0.920	13.293	18.227	18.227	0.000	0.000	0.000	0.000
148	A	151	VAL	0	0.022	0.020	15.405	0.444	0.444	0.000	0.000	0.000	0.000
149	A	152	LYS	1	0.958	0.969	19.018	13.193	13.193	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.028	0.006	21.433	0.242	0.242	0.000	0.000	0.000	0.000
151	A	154	ASN	0	0.003	-0.011	23.547	-0.112	-0.112	0.000	0.000	0.000	0.000
152	A	155	GLN	0	0.006	0.014	27.050	0.314	0.314	0.000	0.000	0.000	0.000
153	A	156	PRO	0	0.023	0.005	26.543	-0.364	-0.364	0.000	0.000	0.000	0.000
154	A	157	PHE	0	0.019	-0.004	23.682	0.183	0.183	0.000	0.000	0.000	0.000
155	A	158	ASP	-1	-0.782	-0.871	25.823	-9.832	-9.832	0.000	0.000	0.000	0.000
156	A	159	ALA	0	0.010	0.013	23.333	0.073	0.073	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.057	-0.055	25.276	0.041	0.041	0.000	0.000	0.000	0.000
158	A	161	THR	0	-0.036	-0.023	27.840	0.106	0.106	0.000	0.000	0.000	0.000
159	A	162	LEU	0	-0.019	-0.011	22.889	0.129	0.129	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.008	0.017	25.358	-0.163	-0.163	0.000	0.000	0.000	0.000
161	A	164	PRO	0	-0.002	0.004	27.914	0.360	0.360	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.979	0.983	31.125	7.961	7.961	0.000	0.000	0.000	0.000
163	A	166	ARG	1	0.888	0.945	33.799	7.900	7.900	0.000	0.000	0.000	0.000
164	A	167	LEU	0	0.087	0.048	28.954	-0.142	-0.142	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.962	0.979	31.647	7.948	7.948	0.000	0.000	0.000	0.000
166	A	169	TYR	0	-0.033	-0.036	27.834	-0.194	-0.194	0.000	0.000	0.000	0.000
167	A	170	TYR	0	0.065	0.051	27.550	0.248	0.248	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.879	0.935	25.222	10.566	10.566	0.000	0.000	0.000	0.000
169	A	172	PHE	0	0.053	0.025	21.065	0.317	0.317	0.000	0.000	0.000	0.000
170	A	173	ALA	0	-0.008	-0.001	22.496	-0.146	-0.146	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.041	0.015	19.579	0.259	0.259	0.000	0.000	0.000	0.000
172	A	175	SER	0	0.011	-0.010	14.525	0.218	0.218	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.002	0.007	9.199	0.803	0.803	0.000	0.000	0.000	0.000
174	A	177	THR	0	-0.090	-0.063	12.745	-0.270	-0.270	0.000	0.000	0.000	0.000
175	A	178	THR	0	0.018	0.019	7.215	0.839	0.839	0.000	0.000	0.000	0.000
176	A	179	PRO	0	0.054	0.021	5.513	1.506	1.506	0.000	0.000	0.000	0.000
177	A	180	PRO	0	-0.034	-0.010	6.065	-0.801	-0.801	0.000	0.000	0.000	0.000
178	A	182	THR	0	0.034	0.012	10.870	0.956	0.956	0.000	0.000	0.000	0.000
179	A	183	GLU	-1	-0.726	-0.853	12.880	-14.590	-14.590	0.000	0.000	0.000	0.000
180	A	184	GLY	0	0.021	0.011	16.650	-0.205	-0.205	0.000	0.000	0.000	0.000
181	A	185	VAL	0	-0.039	0.000	14.777	0.273	0.273	0.000	0.000	0.000	0.000
182	A	186	SER	0	-0.057	-0.040	17.993	0.717	0.717	0.000	0.000	0.000	0.000
183	A	187	TRP	0	-0.011	-0.003	16.110	-0.050	-0.050	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.013	-0.015	21.838	0.591	0.591	0.000	0.000	0.000	0.000
185	A	189	VAL	0	0.039	0.022	22.617	-0.232	-0.232	0.000	0.000	0.000	0.000
186	A	190	LEU	0	-0.026	-0.015	25.023	0.451	0.451	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.800	0.880	27.823	8.700	8.700	0.000	0.000	0.000	0.000
188	A	192	THR	0	-0.087	-0.035	30.936	0.247	0.247	0.000	0.000	0.000	0.000
189	A	193	TYR	0	0.038	0.021	28.514	-0.225	-0.225	0.000	0.000	0.000	0.000
190	A	194	ASP	-1	-0.777	-0.848	27.356	-9.362	-9.362	0.000	0.000	0.000	0.000
191	A	195	HIS	0	-0.040	-0.024	29.080	0.042	0.042	0.000	0.000	0.000	0.000
192	A	196	ILE	0	-0.002	-0.008	23.874	-0.226	-0.226	0.000	0.000	0.000	0.000
193	A	197	ASP	-1	-0.831	-0.904	27.933	-8.990	-8.990	0.000	0.000	0.000	0.000
194	A	198	GLN	0	0.083	0.027	26.787	-0.385	-0.385	0.000	0.000	0.000	0.000
195	A	199	ALA	0	0.054	0.027	25.524	-0.428	-0.428	0.000	0.000	0.000	0.000
196	A	200	GLN	0	-0.013	-0.006	24.202	-0.136	-0.136	0.000	0.000	0.000	0.000
197	A	201	ALA	0	0.078	0.047	21.554	-0.532	-0.532	0.000	0.000	0.000	0.000
198	A	202	GLU	-1	-0.835	-0.885	20.596	-11.163	-11.163	0.000	0.000	0.000	0.000
199	A	203	LYS	1	0.874	0.941	20.877	11.760	11.760	0.000	0.000	0.000	0.000
200	A	204	PHE	0	0.000	-0.014	14.112	-0.461	-0.461	0.000	0.000	0.000	0.000
201	A	205	THR	0	0.001	-0.017	16.459	-0.772	-0.772	0.000	0.000	0.000	0.000
202	A	206	ARG	1	0.819	0.893	16.338	10.990	10.990	0.000	0.000	0.000	0.000
203	A	207	ALA	0	-0.024	-0.006	16.118	-0.179	-0.179	0.000	0.000	0.000	0.000
204	A	208	VAL	0	-0.028	-0.007	10.679	-0.884	-0.884	0.000	0.000	0.000	0.000
205	A	209	GLY	0	-0.011	0.012	11.616	-1.249	-1.249	0.000	0.000	0.000	0.000
206	A	210	SER	0	-0.061	-0.055	12.598	-0.093	-0.093	0.000	0.000	0.000	0.000
207	A	211	GLU	-1	-0.893	-0.937	14.558	-13.280	-13.280	0.000	0.000	0.000	0.000
208	A	212	ASN	0	-0.014	-0.022	11.374	0.080	0.080	0.000	0.000	0.000	0.000
209	A	213	ASN	0	-0.030	0.002	12.853	-0.883	-0.883	0.000	0.000	0.000	0.000
210	A	214	ARG	1	0.839	0.916	13.146	18.269	18.269	0.000	0.000	0.000	0.000
211	A	215	PRO	0	0.040	0.018	14.696	0.724	0.724	0.000	0.000	0.000	0.000
212	A	216	VAL	0	-0.042	-0.015	18.254	-0.382	-0.382	0.000	0.000	0.000	0.000
213	A	217	GLN	0	-0.038	-0.023	18.125	-0.232	-0.232	0.000	0.000	0.000	0.000
214	A	218	PRO	0	0.023	0.003	21.349	0.481	0.481	0.000	0.000	0.000	0.000
215	A	219	LEU	0	0.049	0.030	23.757	-0.417	-0.417	0.000	0.000	0.000	0.000
216	A	220	ASN	0	-0.062	-0.041	23.157	0.117	0.117	0.000	0.000	0.000	0.000
217	A	221	ALA	0	0.037	0.024	26.929	0.336	0.336	0.000	0.000	0.000	0.000
218	A	222	ARG	1	0.713	0.854	21.186	13.039	13.039	0.000	0.000	0.000	0.000
219	A	223	VAL	0	0.066	0.030	28.123	0.118	0.118	0.000	0.000	0.000	0.000
220	A	224	VAL	0	-0.032	-0.010	27.240	-0.276	-0.276	0.000	0.000	0.000	0.000
221	A	225	ILE	0	-0.001	-0.004	29.613	0.331	0.331	0.000	0.000	0.000	0.000
222	A	226	GLU	-2	-1.661	-1.802	30.866	-17.194	-17.194	0.000	0.000	0.000	0.000

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