FMO DATABASE

FMODB ID: 9R5K2

Calculation Name: 6IOC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: iron/sulfur cluster | uracil

Ligand 3-letter code: SF4 | URA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6IOC

Chain ID: A

ChEMBL ID:

UniProt ID: I7F541

Base Structure: X-ray

Registration Date: 2025-10-06

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	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2304158.940308
FMO2-HF: Nuclear repulsion	2225157.536859
FMO2-HF: Total energy	-79001.403449
FMO2-MP2: Total energy	-79231.244206

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:-2:GLY)

Summations of interaction energy for fragment #1(A:-2:GLY)

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.
-64.352	-61.269	5.701	-4.894	-3.889	-0.065

Interaction energy analysis for fragmet #1(A:-2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.820 / q_NPA : 0.903

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	0	HIS	0	0.015	0.027	3.064	8.987	10.546	0.081	-0.594	-1.046	-0.003
4	A	1	MET	0	0.000	-0.020	1.956	-37.602	-36.205	5.621	-4.296	-2.722	-0.062
5	A	2	ALA	0	0.042	0.033	4.705	-0.237	-0.110	-0.001	-0.004	-0.121	0.000
6	A	3	GLY	0	-0.013	-0.009	6.347	4.444	4.444	0.000	0.000	0.000	0.000
7	A	4	ALA	0	0.019	-0.016	9.394	1.033	1.033	0.000	0.000	0.000	0.000
8	A	5	GLN	0	0.005	0.008	9.729	3.186	3.186	0.000	0.000	0.000	0.000
9	A	6	ASP	-1	-0.919	-0.959	9.363	-30.797	-30.797	0.000	0.000	0.000	0.000
10	A	7	PHE	0	-0.018	-0.028	12.242	1.500	1.500	0.000	0.000	0.000	0.000
11	A	8	VAL	0	0.000	0.012	14.920	1.393	1.393	0.000	0.000	0.000	0.000
12	A	9	PRO	0	-0.002	0.009	16.892	-0.358	-0.358	0.000	0.000	0.000	0.000
13	A	10	HIS	0	-0.030	-0.024	15.510	0.745	0.745	0.000	0.000	0.000	0.000
14	A	11	THR	0	-0.033	-0.038	20.481	0.710	0.710	0.000	0.000	0.000	0.000
15	A	12	ALA	0	0.049	0.023	22.899	-0.458	-0.458	0.000	0.000	0.000	0.000
16	A	13	ASP	-1	-0.867	-0.917	25.473	-10.508	-10.508	0.000	0.000	0.000	0.000
17	A	14	LEU	0	0.046	0.007	25.897	-0.462	-0.462	0.000	0.000	0.000	0.000
18	A	15	ALA	0	-0.018	0.000	26.822	-0.217	-0.217	0.000	0.000	0.000	0.000
19	A	16	GLU	-1	-0.892	-0.922	25.090	-12.287	-12.287	0.000	0.000	0.000	0.000
20	A	17	LEU	0	-0.021	-0.011	20.653	-0.614	-0.614	0.000	0.000	0.000	0.000
21	A	18	ALA	0	-0.002	-0.001	22.525	-0.532	-0.532	0.000	0.000	0.000	0.000
22	A	19	ALA	0	-0.006	-0.006	24.618	-0.158	-0.158	0.000	0.000	0.000	0.000
23	A	20	ALA	0	-0.015	-0.007	20.255	-0.206	-0.206	0.000	0.000	0.000	0.000
24	A	21	ALA	0	-0.002	-0.013	19.870	-0.797	-0.797	0.000	0.000	0.000	0.000
25	A	22	GLY	0	-0.043	-0.022	20.912	-0.285	-0.285	0.000	0.000	0.000	0.000
26	A	23	GLU	-1	-0.941	-0.960	20.519	-14.096	-14.096	0.000	0.000	0.000	0.000
27	A	24	CYS	0	-0.131	-0.008	15.693	-1.518	-1.518	0.000	0.000	0.000	0.000
28	A	25	ARG	1	0.937	0.955	15.741	18.274	18.274	0.000	0.000	0.000	0.000
29	A	26	GLY	0	0.036	0.012	12.201	-0.870	-0.870	0.000	0.000	0.000	0.000
30	A	27	CYS	0	-0.052	-0.029	11.660	-1.709	-1.709	0.000	0.000	0.000	0.000
31	A	28	GLY	0	-0.012	-0.023	13.993	1.053	1.053	0.000	0.000	0.000	0.000
32	A	29	LEU	0	0.025	-0.007	16.933	0.873	0.873	0.000	0.000	0.000	0.000
33	A	30	TYR	0	0.038	0.031	16.674	1.064	1.064	0.000	0.000	0.000	0.000
34	A	31	ARG	1	0.902	0.972	17.195	17.668	17.668	0.000	0.000	0.000	0.000
35	A	32	ASP	-1	-0.908	-0.949	22.913	-12.389	-12.389	0.000	0.000	0.000	0.000
36	A	33	ALA	0	-0.068	-0.038	24.119	0.651	0.651	0.000	0.000	0.000	0.000
37	A	34	THR	0	-0.061	-0.046	25.829	0.095	0.095	0.000	0.000	0.000	0.000
38	A	35	GLN	0	-0.038	-0.029	26.302	0.041	0.041	0.000	0.000	0.000	0.000
39	A	36	ALA	0	-0.021	0.008	22.552	-0.174	-0.174	0.000	0.000	0.000	0.000
40	A	37	VAL	0	-0.055	-0.024	24.188	0.476	0.476	0.000	0.000	0.000	0.000
41	A	38	PHE	0	0.032	0.003	21.127	-0.617	-0.617	0.000	0.000	0.000	0.000
42	A	39	GLY	0	0.016	-0.001	25.489	0.312	0.312	0.000	0.000	0.000	0.000
43	A	40	ALA	0	-0.054	-0.018	27.308	0.163	0.163	0.000	0.000	0.000	0.000
44	A	41	GLY	0	0.075	0.037	31.102	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	42	GLY	0	-0.004	-0.003	32.268	-0.130	-0.130	0.000	0.000	0.000	0.000
46	A	43	ARG	1	0.881	0.907	28.773	10.936	10.936	0.000	0.000	0.000	0.000
47	A	44	SER	0	-0.012	0.007	31.533	-0.106	-0.106	0.000	0.000	0.000	0.000
48	A	45	ALA	0	-0.029	0.011	31.955	0.235	0.235	0.000	0.000	0.000	0.000
49	A	46	ARG	1	0.824	0.886	31.937	8.687	8.687	0.000	0.000	0.000	0.000
50	A	47	ILE	0	0.009	0.013	31.447	-0.136	-0.136	0.000	0.000	0.000	0.000
51	A	48	MET	0	-0.016	0.006	24.861	-0.202	-0.202	0.000	0.000	0.000	0.000
52	A	49	MET	0	-0.026	-0.006	28.429	0.096	0.096	0.000	0.000	0.000	0.000
53	A	50	ILE	0	0.021	0.018	22.064	-0.246	-0.246	0.000	0.000	0.000	0.000
54	A	51	GLY	0	0.027	0.013	25.578	0.186	0.186	0.000	0.000	0.000	0.000
55	A	52	GLU	-1	-0.862	-0.918	22.463	-13.860	-13.860	0.000	0.000	0.000	0.000
56	A	53	GLN	0	-0.053	-0.049	22.289	-0.821	-0.821	0.000	0.000	0.000	0.000
57	A	54	PRO	0	0.028	0.026	23.865	0.550	0.550	0.000	0.000	0.000	0.000
58	A	55	GLY	0	0.031	0.012	27.063	-0.129	-0.129	0.000	0.000	0.000	0.000
59	A	56	ASP	-1	-0.818	-0.899	30.105	-9.353	-9.353	0.000	0.000	0.000	0.000
60	A	57	LYS	1	0.856	0.903	32.323	8.778	8.778	0.000	0.000	0.000	0.000
61	A	58	GLU	-1	-0.740	-0.851	29.600	-9.864	-9.864	0.000	0.000	0.000	0.000
62	A	59	ASP	-1	-0.747	-0.842	28.077	-11.294	-11.294	0.000	0.000	0.000	0.000
63	A	60	LEU	0	-0.052	-0.025	29.813	0.013	0.013	0.000	0.000	0.000	0.000
64	A	61	ALA	0	-0.017	-0.006	33.233	0.128	0.128	0.000	0.000	0.000	0.000
65	A	62	GLY	0	0.040	0.033	29.730	0.088	0.088	0.000	0.000	0.000	0.000
66	A	63	LEU	0	0.003	0.005	29.836	-0.209	-0.209	0.000	0.000	0.000	0.000
67	A	64	PRO	0	0.024	0.003	28.058	0.105	0.105	0.000	0.000	0.000	0.000
68	A	65	PHE	0	-0.010	-0.013	28.457	0.347	0.347	0.000	0.000	0.000	0.000
69	A	66	VAL	0	0.030	0.023	32.647	0.312	0.312	0.000	0.000	0.000	0.000
70	A	67	GLY	0	-0.015	-0.006	34.379	0.291	0.291	0.000	0.000	0.000	0.000
71	A	68	PRO	0	-0.070	-0.065	35.823	0.070	0.070	0.000	0.000	0.000	0.000
72	A	69	ALA	0	0.035	0.013	32.961	0.146	0.146	0.000	0.000	0.000	0.000
73	A	70	GLY	0	0.064	0.043	34.944	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	71	ARG	1	0.957	0.983	35.775	7.700	7.700	0.000	0.000	0.000	0.000
75	A	72	LEU	0	-0.073	-0.036	37.102	0.228	0.228	0.000	0.000	0.000	0.000
76	A	73	LEU	0	0.037	0.020	32.657	0.040	0.040	0.000	0.000	0.000	0.000
77	A	74	ASP	-1	-0.799	-0.886	36.296	-8.399	-8.399	0.000	0.000	0.000	0.000
78	A	75	ARG	1	0.932	0.964	39.322	7.526	7.526	0.000	0.000	0.000	0.000
79	A	76	ALA	0	0.002	0.005	37.389	0.142	0.142	0.000	0.000	0.000	0.000
80	A	77	LEU	0	0.011	-0.001	35.483	0.016	0.016	0.000	0.000	0.000	0.000
81	A	78	GLU	-1	-0.952	-0.968	39.411	-6.936	-6.936	0.000	0.000	0.000	0.000
82	A	79	ALA	0	-0.020	-0.014	42.531	0.120	0.120	0.000	0.000	0.000	0.000
83	A	80	ALA	0	-0.015	-0.016	39.842	0.083	0.083	0.000	0.000	0.000	0.000
84	A	81	ASP	-1	-0.872	-0.902	41.757	-7.012	-7.012	0.000	0.000	0.000	0.000
85	A	82	ILE	0	-0.051	-0.031	37.083	-0.053	-0.053	0.000	0.000	0.000	0.000
86	A	83	ASP	-1	-0.865	-0.937	40.594	-7.878	-7.878	0.000	0.000	0.000	0.000
87	A	84	ARG	1	0.805	0.868	34.127	8.817	8.817	0.000	0.000	0.000	0.000
88	A	85	ASP	-1	-0.932	-0.969	36.153	-8.630	-8.630	0.000	0.000	0.000	0.000
89	A	86	ALA	0	-0.054	-0.016	37.240	-0.095	-0.095	0.000	0.000	0.000	0.000
90	A	87	LEU	0	-0.040	-0.015	32.905	-0.190	-0.190	0.000	0.000	0.000	0.000
91	A	88	TYR	0	-0.013	-0.035	25.110	0.021	0.021	0.000	0.000	0.000	0.000
92	A	89	VAL	0	-0.006	0.002	29.290	-0.289	-0.289	0.000	0.000	0.000	0.000
93	A	90	THR	0	0.013	-0.035	23.931	-0.101	-0.101	0.000	0.000	0.000	0.000
94	A	91	ASN	0	-0.052	-0.018	23.436	0.418	0.418	0.000	0.000	0.000	0.000
95	A	92	ALA	0	0.030	0.021	19.047	-0.464	-0.464	0.000	0.000	0.000	0.000
96	A	93	VAL	0	-0.064	-0.054	17.862	-1.032	-1.032	0.000	0.000	0.000	0.000
97	A	94	LYS	1	0.858	0.900	19.345	15.682	15.682	0.000	0.000	0.000	0.000
98	A	95	HIS	0	0.031	0.031	19.032	1.008	1.008	0.000	0.000	0.000	0.000
99	A	96	PHE	0	-0.029	-0.015	22.110	-0.082	-0.082	0.000	0.000	0.000	0.000
100	A	97	LYS	1	0.831	0.912	18.869	16.142	16.142	0.000	0.000	0.000	0.000
101	A	98	PHE	0	-0.051	-0.025	23.743	0.649	0.649	0.000	0.000	0.000	0.000
102	A	99	THR	0	0.019	0.002	26.120	-0.274	-0.274	0.000	0.000	0.000	0.000
103	A	100	ARG	1	0.943	0.947	27.640	11.807	11.807	0.000	0.000	0.000	0.000
104	A	101	ALA	0	-0.002	0.008	30.559	0.303	0.303	0.000	0.000	0.000	0.000
105	A	102	ALA	0	-0.016	0.001	32.251	0.192	0.192	0.000	0.000	0.000	0.000
106	A	103	GLY	0	0.034	0.021	35.635	-0.090	-0.090	0.000	0.000	0.000	0.000
107	A	104	GLY	0	0.041	-0.002	35.732	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	105	LYS	1	0.932	0.972	34.063	9.202	9.202	0.000	0.000	0.000	0.000
109	A	106	ARG	1	0.952	0.982	32.680	8.697	8.697	0.000	0.000	0.000	0.000
110	A	107	ARG	1	0.794	0.877	30.566	10.434	10.434	0.000	0.000	0.000	0.000
111	A	108	ILE	0	-0.019	0.002	31.350	0.097	0.097	0.000	0.000	0.000	0.000
112	A	109	GLN	0	0.061	0.034	27.302	-0.364	-0.364	0.000	0.000	0.000	0.000
113	A	110	LYS	1	0.817	0.900	24.855	11.520	11.520	0.000	0.000	0.000	0.000
114	A	111	THR	0	0.072	0.044	21.821	-0.127	-0.127	0.000	0.000	0.000	0.000
115	A	112	PRO	0	0.034	0.032	18.624	-0.437	-0.437	0.000	0.000	0.000	0.000
116	A	113	SER	0	-0.021	-0.002	15.191	-0.427	-0.427	0.000	0.000	0.000	0.000
117	A	114	ARG	1	0.907	0.936	12.671	20.818	20.818	0.000	0.000	0.000	0.000
118	A	115	THR	0	0.025	-0.007	9.861	-1.214	-1.214	0.000	0.000	0.000	0.000
119	A	116	GLU	-1	-0.774	-0.864	11.326	-19.335	-19.335	0.000	0.000	0.000	0.000
120	A	117	VAL	0	0.010	0.003	14.069	0.034	0.034	0.000	0.000	0.000	0.000
121	A	118	VAL	0	-0.034	-0.019	8.698	0.259	0.259	0.000	0.000	0.000	0.000
122	A	119	ALA	0	-0.005	0.002	10.026	-0.811	-0.811	0.000	0.000	0.000	0.000
123	A	120	CYS	0	-0.022	0.012	10.940	0.482	0.482	0.000	0.000	0.000	0.000
124	A	121	ARG	1	0.901	0.959	12.753	21.871	21.871	0.000	0.000	0.000	0.000
125	A	122	PRO	0	-0.016	-0.009	11.529	1.069	1.069	0.000	0.000	0.000	0.000
126	A	123	TRP	0	0.053	0.005	14.309	0.926	0.926	0.000	0.000	0.000	0.000
127	A	124	LEU	0	0.011	0.016	17.573	0.756	0.756	0.000	0.000	0.000	0.000
128	A	125	ILE	0	-0.010	0.004	14.921	0.611	0.611	0.000	0.000	0.000	0.000
129	A	126	ALA	0	0.051	0.034	18.101	0.743	0.743	0.000	0.000	0.000	0.000
130	A	127	GLU	-1	-0.696	-0.804	19.909	-13.363	-13.363	0.000	0.000	0.000	0.000
131	A	128	MET	0	-0.016	-0.016	19.765	0.688	0.688	0.000	0.000	0.000	0.000
132	A	129	THR	0	-0.017	-0.020	20.566	0.387	0.387	0.000	0.000	0.000	0.000
133	A	130	SER	0	-0.069	-0.040	23.271	0.539	0.539	0.000	0.000	0.000	0.000
134	A	131	VAL	0	-0.037	-0.033	25.770	0.485	0.485	0.000	0.000	0.000	0.000
135	A	132	GLU	-1	-0.966	-0.953	26.717	-10.735	-10.735	0.000	0.000	0.000	0.000
136	A	133	PRO	0	-0.063	-0.017	26.339	0.318	0.318	0.000	0.000	0.000	0.000
137	A	134	ASP	-1	-0.737	-0.857	28.727	-9.613	-9.613	0.000	0.000	0.000	0.000
138	A	135	VAL	0	-0.010	-0.002	29.578	-0.168	-0.168	0.000	0.000	0.000	0.000
139	A	136	VAL	0	-0.014	-0.013	24.263	-0.085	-0.085	0.000	0.000	0.000	0.000
140	A	137	VAL	0	0.026	0.016	27.516	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	138	LEU	0	-0.026	-0.014	22.863	-0.324	-0.324	0.000	0.000	0.000	0.000
142	A	139	LEU	0	0.020	0.005	26.329	0.286	0.286	0.000	0.000	0.000	0.000
143	A	140	GLY	0	-0.006	-0.014	27.016	-0.192	-0.192	0.000	0.000	0.000	0.000
144	A	141	ALA	0	-0.033	-0.028	24.294	-0.416	-0.416	0.000	0.000	0.000	0.000
145	A	142	THR	0	-0.072	-0.071	19.719	-0.637	-0.637	0.000	0.000	0.000	0.000
146	A	143	ALA	0	0.036	0.024	20.270	-0.855	-0.855	0.000	0.000	0.000	0.000
147	A	144	ALA	0	0.052	0.027	21.568	-0.356	-0.356	0.000	0.000	0.000	0.000
148	A	145	LYS	1	0.939	0.973	18.597	14.832	14.832	0.000	0.000	0.000	0.000
149	A	146	ALA	0	-0.060	-0.008	16.761	-1.239	-1.239	0.000	0.000	0.000	0.000
150	A	147	LEU	0	-0.001	-0.003	16.452	-1.259	-1.259	0.000	0.000	0.000	0.000
151	A	148	LEU	0	0.066	0.051	18.760	-0.090	-0.090	0.000	0.000	0.000	0.000
152	A	149	GLY	0	0.067	0.058	16.696	0.118	0.118	0.000	0.000	0.000	0.000
153	A	150	ASN	0	-0.107	-0.090	15.128	0.607	0.607	0.000	0.000	0.000	0.000
154	A	151	ASP	-1	-0.887	-0.951	17.253	-15.834	-15.834	0.000	0.000	0.000	0.000
155	A	152	PHE	0	0.022	0.026	20.313	0.907	0.907	0.000	0.000	0.000	0.000
156	A	153	ARG	1	0.857	0.929	22.425	11.660	11.660	0.000	0.000	0.000	0.000
157	A	154	VAL	0	0.109	0.039	25.833	0.273	0.273	0.000	0.000	0.000	0.000
158	A	155	THR	0	-0.025	-0.029	27.969	0.161	0.161	0.000	0.000	0.000	0.000
159	A	156	GLN	0	-0.074	-0.039	28.115	0.051	0.051	0.000	0.000	0.000	0.000
160	A	157	HIS	1	0.850	0.919	27.286	11.094	11.094	0.000	0.000	0.000	0.000
161	A	158	ARG	1	0.799	0.892	30.574	8.756	8.756	0.000	0.000	0.000	0.000
162	A	159	GLY	0	0.058	0.031	31.951	0.279	0.279	0.000	0.000	0.000	0.000
163	A	160	GLU	-1	-0.886	-0.922	30.530	-10.158	-10.158	0.000	0.000	0.000	0.000
164	A	161	VAL	0	0.006	-0.001	30.556	-0.260	-0.260	0.000	0.000	0.000	0.000
165	A	162	LEU	0	-0.066	-0.030	25.950	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	163	HIS	0	0.029	0.007	25.424	0.446	0.446	0.000	0.000	0.000	0.000
167	A	164	VAL	0	-0.057	-0.041	20.064	-0.163	-0.163	0.000	0.000	0.000	0.000
168	A	165	ASP	-1	-0.869	-0.927	19.097	-14.782	-14.782	0.000	0.000	0.000	0.000
169	A	166	ASP	-1	-0.971	-0.988	14.958	-20.127	-20.127	0.000	0.000	0.000	0.000
170	A	167	VAL	0	-0.013	-0.013	16.361	-1.170	-1.170	0.000	0.000	0.000	0.000
171	A	168	PRO	0	-0.040	-0.014	18.383	0.294	0.294	0.000	0.000	0.000	0.000
172	A	169	GLY	0	0.021	-0.012	20.960	0.325	0.325	0.000	0.000	0.000	0.000
173	A	170	ASP	-1	-0.913	-0.925	23.357	-12.046	-12.046	0.000	0.000	0.000	0.000
174	A	171	PRO	0	0.030	0.027	23.653	0.433	0.433	0.000	0.000	0.000	0.000
175	A	172	ALA	0	0.058	0.032	25.996	-0.292	-0.292	0.000	0.000	0.000	0.000
176	A	173	LEU	0	-0.048	-0.033	22.260	-0.088	-0.088	0.000	0.000	0.000	0.000
177	A	174	VAL	0	0.047	0.029	26.798	0.204	0.204	0.000	0.000	0.000	0.000
178	A	175	ALA	0	-0.038	-0.011	26.443	-0.213	-0.213	0.000	0.000	0.000	0.000
179	A	176	THR	0	0.015	-0.033	28.142	0.453	0.453	0.000	0.000	0.000	0.000
180	A	177	VAL	0	-0.048	-0.026	29.386	-0.429	-0.429	0.000	0.000	0.000	0.000
181	A	178	HIS	0	0.081	0.046	27.157	0.294	0.294	0.000	0.000	0.000	0.000
182	A	179	PRO	0	0.087	0.035	30.674	0.214	0.214	0.000	0.000	0.000	0.000
183	A	180	SER	0	-0.003	-0.036	30.897	0.332	0.332	0.000	0.000	0.000	0.000
184	A	181	SER	0	-0.080	-0.039	31.381	0.102	0.102	0.000	0.000	0.000	0.000
185	A	182	LEU	0	0.038	0.036	33.748	0.208	0.208	0.000	0.000	0.000	0.000
186	A	183	LEU	0	-0.048	0.003	35.118	0.320	0.320	0.000	0.000	0.000	0.000
187	A	184	ARG	1	0.852	0.906	37.678	8.105	8.105	0.000	0.000	0.000	0.000
188	A	185	GLY	0	0.044	0.023	37.666	-0.263	-0.263	0.000	0.000	0.000	0.000
189	A	186	PRO	0	0.038	0.017	39.195	0.179	0.179	0.000	0.000	0.000	0.000
190	A	187	LYS	1	0.836	0.905	41.954	6.850	6.850	0.000	0.000	0.000	0.000
191	A	188	GLU	-1	-0.864	-0.936	43.832	-6.846	-6.846	0.000	0.000	0.000	0.000
192	A	189	GLU	-1	-0.859	-0.931	39.202	-7.713	-7.713	0.000	0.000	0.000	0.000
193	A	190	ARG	1	0.779	0.887	38.435	7.638	7.638	0.000	0.000	0.000	0.000
194	A	191	GLU	-1	-0.777	-0.866	40.125	-7.428	-7.428	0.000	0.000	0.000	0.000
195	A	192	SER	0	-0.033	-0.012	40.898	-0.046	-0.046	0.000	0.000	0.000	0.000
196	A	193	ALA	0	-0.005	-0.005	36.338	-0.107	-0.107	0.000	0.000	0.000	0.000
197	A	194	PHE	0	-0.042	-0.023	37.375	-0.211	-0.211	0.000	0.000	0.000	0.000
198	A	195	ALA	0	0.018	0.010	39.481	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	196	GLY	0	0.028	0.012	37.899	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	197	LEU	0	-0.037	-0.021	33.514	-0.165	-0.165	0.000	0.000	0.000	0.000
201	A	198	VAL	0	0.011	-0.001	36.410	-0.109	-0.109	0.000	0.000	0.000	0.000
202	A	199	ASP	-1	-0.908	-0.946	38.752	-7.810	-7.810	0.000	0.000	0.000	0.000
203	A	200	ASP	-1	-0.765	-0.836	33.607	-9.379	-9.379	0.000	0.000	0.000	0.000
204	A	201	LEU	0	-0.030	-0.015	34.168	-0.191	-0.191	0.000	0.000	0.000	0.000
205	A	202	ARG	1	0.804	0.886	36.286	7.351	7.351	0.000	0.000	0.000	0.000
206	A	203	VAL	0	-0.021	-0.005	34.999	0.058	0.058	0.000	0.000	0.000	0.000
207	A	204	ALA	0	-0.016	-0.023	33.102	-0.062	-0.062	0.000	0.000	0.000	0.000
208	A	205	ALA	0	-0.027	-0.010	34.687	-0.082	-0.082	0.000	0.000	0.000	0.000
209	A	206	ASP	-1	-0.953	-0.967	37.649	-7.809	-7.809	0.000	0.000	0.000	0.000
210	A	207	VAL	0	-0.027	-0.008	32.858	0.009	0.009	0.000	0.000	0.000	0.000
211	A	208	ARG	1	0.850	0.916	34.457	8.475	8.475	0.000	0.000	0.000	0.000
212	A	209	PRO	-1	-0.915	-0.931	30.215	-9.352	-9.352	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:-2:GLY)