FMO DATABASE

FMODB ID: JKQM9

Calculation Name: 5FCI-A-Xray547

Preferred Name:

Target Type:

Ligand Name: osmium (iii) hexammine | magnesium ion | zinc ion

Ligand 3-letter code: OHX | MG | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5FCI

Chain ID: A

ChEMBL ID:

UniProt ID: P38011

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	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1608132.115213
FMO2-HF: Nuclear repulsion	1533387.188568
FMO2-HF: Total energy	-74744.926645
FMO2-MP2: Total energy	-74969.494801

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:ALA)

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

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.
250.148	251.38	-0.01	-0.522	-0.699	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.866 / q_NPA : 0.925

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	4	SER	0	0.010	0.004	3.870	4.134	5.366	-0.010	-0.522	-0.699	-0.001
4	A	5	LYS	1	0.980	0.987	5.830	34.741	34.741	0.000	0.000	0.000	0.000
5	A	6	ASN	0	0.038	0.031	9.594	-2.122	-2.122	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.016	0.009	8.499	1.294	1.294	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.018	0.017	11.666	-0.803	-0.803	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.027	0.003	8.767	-2.125	-2.125	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.006	0.006	9.719	2.202	2.202	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.967	0.977	9.882	18.766	18.766	0.000	0.000	0.000	0.000
11	A	12	ASN	0	0.050	0.033	10.849	2.711	2.711	0.000	0.000	0.000	0.000
12	A	13	HIS	0	-0.045	-0.031	11.562	-1.070	-1.070	0.000	0.000	0.000	0.000
13	A	14	PHE	0	-0.013	-0.010	12.544	1.178	1.178	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.984	0.978	6.857	34.344	34.344	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.977	0.998	13.613	16.446	16.446	0.000	0.000	0.000	0.000
16	A	17	HIS	0	0.057	0.021	17.416	0.192	0.192	0.000	0.000	0.000	0.000
17	A	18	TRP	0	0.003	-0.008	14.947	1.234	1.234	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.011	-0.002	17.971	1.101	1.101	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.845	-0.900	21.334	-12.829	-12.829	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.834	0.916	21.137	14.448	14.448	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.007	0.017	22.443	-0.163	-0.163	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.927	0.961	24.994	10.890	10.890	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.050	0.026	26.435	-0.235	-0.235	0.000	0.000	0.000	0.000
24	A	25	HIS	0	0.003	0.012	29.027	0.429	0.429	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.083	0.022	29.501	0.233	0.233	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.787	-0.879	34.261	-8.736	-8.736	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.046	-0.017	34.073	0.357	0.357	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.026	0.017	37.278	0.213	0.213	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.104	0.049	40.169	0.215	0.215	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.905	0.928	36.877	8.795	8.795	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.900	0.953	41.624	7.535	7.535	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.032	0.017	43.138	0.159	0.159	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.018	-0.002	44.448	0.164	0.164	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.906	0.951	40.149	7.903	7.903	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.903	0.962	46.167	6.603	6.603	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.044	0.006	49.031	0.121	0.121	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.053	0.043	49.140	0.086	0.086	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.911	0.943	46.172	6.778	6.778	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.017	0.015	51.938	0.091	0.091	0.000	0.000	0.000	0.000
40	A	41	THR	0	0.043	0.017	53.948	0.091	0.091	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.840	0.921	53.058	6.072	6.072	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.014	-0.007	55.812	0.085	0.085	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.107	0.080	57.791	0.083	0.083	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.975	1.001	58.150	5.542	5.542	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.145	-0.082	57.431	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.078	0.046	60.819	0.045	0.045	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.085	0.049	62.960	-0.093	-0.093	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.883	0.945	60.927	5.240	5.240	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.041	0.024	59.044	-0.061	-0.061	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.002	0.008	53.622	-0.159	-0.159	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.866	-0.934	53.129	-6.008	-6.008	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.037	-0.017	54.644	0.085	0.085	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.052	0.026	55.357	-0.140	-0.140	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.849	0.920	51.456	6.173	6.173	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.020	0.027	53.976	0.046	0.046	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.077	0.013	53.818	-0.165	-0.165	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.033	-0.023	49.371	0.031	0.031	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.947	0.955	50.439	6.210	6.210	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.012	0.018	45.657	-0.091	-0.091	0.000	0.000	0.000	0.000
60	A	61	PRO	0	0.035	0.017	43.257	0.052	0.052	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.012	-0.016	40.224	-0.208	-0.208	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.068	0.023	42.525	0.098	0.098	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.954	1.002	35.502	8.943	8.943	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.004	-0.029	37.432	-0.072	-0.072	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.023	0.035	43.919	0.028	0.028	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.972	0.989	42.336	7.565	7.565	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.887	0.959	45.844	6.920	6.920	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.014	0.024	48.100	0.075	0.075	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.939	0.974	45.243	6.942	6.942	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.073	0.040	49.193	0.093	0.093	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.037	-0.025	49.204	-0.166	-0.166	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.923	0.961	48.765	6.468	6.468	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.053	-0.002	51.371	0.035	0.035	0.000	0.000	0.000	0.000
74	A	75	PHE	0	0.032	0.006	55.195	-0.082	-0.082	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.022	0.011	57.163	0.103	0.103	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.043	0.007	59.132	0.043	0.043	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.017	0.003	62.245	0.093	0.093	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.641	-0.791	58.927	-5.542	-5.542	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.004	0.000	62.332	0.050	0.050	0.000	0.000	0.000	0.000
80	A	81	LYS	1	1.001	1.003	64.802	4.714	4.714	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.016	-0.003	66.541	0.082	0.082	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.021	-0.007	66.403	0.035	0.035	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.012	0.021	68.377	0.033	0.033	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.030	-0.005	66.081	0.034	0.034	0.000	0.000	0.000	0.000
85	A	86	THR	0	0.048	0.014	68.123	-0.065	-0.065	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.004	-0.009	62.679	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.017	-0.019	63.678	-0.067	-0.067	0.000	0.000	0.000	0.000
88	A	89	TYR	0	0.093	0.052	65.394	-0.046	-0.046	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.064	0.035	63.462	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.885	0.932	57.294	5.454	5.454	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.107	-0.057	61.530	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.001	0.025	64.242	0.004	0.004	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.062	0.023	60.716	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.009	0.021	59.542	-0.088	-0.088	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.020	-0.003	54.884	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.017	-0.005	56.995	0.008	0.008	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.871	-0.929	52.696	-6.284	-6.284	0.000	0.000	0.000	0.000
98	A	99	HIS	0	0.060	0.027	54.671	0.090	0.090	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.862	0.935	51.084	6.320	6.320	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.723	0.840	53.221	5.793	5.793	0.000	0.000	0.000	0.000
101	A	102	GLN	0	0.046	0.003	54.612	0.011	0.011	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.009	-0.027	56.616	-0.063	-0.063	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.984	0.979	53.362	5.987	5.987	0.000	0.000	0.000	0.000
104	A	105	ASN	0	0.009	0.015	56.935	0.005	0.005	0.000	0.000	0.000	0.000
105	A	106	GLN	0	0.020	0.009	58.831	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.834	-0.916	58.977	-5.410	-5.410	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.095	-0.052	54.927	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.026	-0.019	58.566	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.778	-0.882	61.241	-4.969	-4.969	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.002	0.002	59.448	0.037	0.037	0.000	0.000	0.000	0.000
111	A	112	ASN	0	-0.065	-0.040	56.736	-0.060	-0.060	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.015	-0.003	60.781	0.024	0.024	0.000	0.000	0.000	0.000
113	A	114	GLN	0	0.004	0.012	63.463	0.088	0.088	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.783	0.881	56.766	5.686	5.686	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.058	-0.020	62.130	0.003	0.003	0.000	0.000	0.000	0.000
116	A	117	LYS	1	1.005	1.009	64.213	4.748	4.748	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.906	-0.947	63.302	-4.965	-4.965	0.000	0.000	0.000	0.000
118	A	119	TYR	0	0.027	0.007	61.687	0.037	0.037	0.000	0.000	0.000	0.000
119	A	120	GLN	0	-0.030	-0.039	64.710	0.021	0.021	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.057	-0.030	67.981	0.054	0.054	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.970	0.993	64.572	5.024	5.024	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.076	-0.027	64.465	-0.068	-0.068	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.036	0.027	67.664	0.057	0.057	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.030	-0.021	68.787	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.020	0.008	70.337	0.072	0.072	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.028	0.023	72.233	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.944	0.964	72.982	4.403	4.403	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.018	-0.027	74.688	0.029	0.029	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.040	0.019	73.972	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.942	0.994	74.665	3.994	3.994	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.013	-0.003	73.544	0.016	0.016	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.009	-0.016	74.242	0.013	0.013	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.905	-0.929	70.607	-4.600	-4.600	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.053	-0.042	69.405	-0.068	-0.068	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.868	-0.925	66.027	-4.872	-4.872	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.072	-0.041	60.432	-0.051	-0.051	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.001	0.006	60.429	-0.090	-0.090	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.009	-0.018	56.427	-0.061	-0.061	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.063	-0.021	54.571	-0.109	-0.109	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.041	0.026	56.557	0.099	0.099	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.050	-0.046	52.986	0.027	0.027	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.025	-0.024	54.202	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	144	THR	0	0.000	0.008	55.622	0.068	0.068	0.000	0.000	0.000	0.000
144	A	145	PHE	0	-0.007	0.002	58.196	0.053	0.053	0.000	0.000	0.000	0.000
145	A	146	PRO	0	0.051	0.032	54.720	-0.097	-0.097	0.000	0.000	0.000	0.000
146	A	147	ILE	0	-0.055	-0.029	52.768	0.060	0.060	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.036	0.021	53.187	-0.105	-0.105	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.029	-0.044	50.062	-0.099	-0.099	0.000	0.000	0.000	0.000
149	A	150	PRO	0	0.006	-0.007	53.710	0.040	0.040	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.086	0.056	56.152	-0.077	-0.077	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.129	-0.063	54.193	-0.114	-0.114	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.787	-0.870	57.622	-5.416	-5.416	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.027	-0.018	59.677	0.013	0.013	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.941	-0.974	59.523	-5.439	-5.439	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.012	0.008	60.635	-0.048	-0.048	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.825	0.899	59.760	5.414	5.414	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.039	0.023	64.492	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.014	-0.015	62.153	-0.067	-0.067	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.003	0.003	64.159	0.061	0.061	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.924	-0.957	61.321	-5.385	-5.385	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.042	-0.038	61.388	0.041	0.041	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.068	0.059	63.266	0.056	0.056	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.945	-0.972	59.453	-5.306	-5.306	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.015	0.017	54.741	-0.120	-0.120	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.090	0.032	53.472	-0.038	-0.038	0.000	0.000	0.000	0.000
166	A	167	PHE	0	0.011	0.000	47.192	-0.093	-0.093	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.993	0.987	51.817	5.693	5.693	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.072	0.030	54.414	0.008	0.008	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.021	-0.018	48.833	-0.063	-0.063	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.838	0.925	46.312	6.665	6.665	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.012	0.012	50.904	-0.069	-0.069	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.096	0.049	51.967	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.906	0.951	44.630	7.044	7.044	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.010	-0.018	49.564	-0.130	-0.130	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.917	-0.941	51.524	-5.728	-5.728	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.947	0.967	46.849	6.771	6.771	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.882	0.947	44.905	7.043	7.043	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.005	-0.015	49.498	-0.047	-0.047	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.878	0.943	52.686	5.996	5.996	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.008	0.010	52.440	0.084	0.084	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.007	-0.006	50.217	0.060	0.060	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.931	0.960	54.361	5.809	5.809	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.739	-0.864	56.698	-5.571	-5.571	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.859	0.954	54.559	5.912	5.912	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.971	0.978	55.980	5.675	5.675	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.038	-0.017	60.205	0.091	0.091	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.790	0.876	57.717	5.494	5.494	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.781	-0.906	58.936	-5.500	-5.500	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.905	0.958	63.208	4.961	4.961	0.000	0.000	0.000	0.000
190	A	191	ALA	0	-0.006	0.000	65.970	0.069	0.069	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.839	-0.914	62.848	-5.164	-5.164	0.000	0.000	0.000	0.000
192	A	193	ALA	0	-0.071	-0.022	67.055	0.005	0.005	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-1.020	-1.013	68.801	-4.324	-4.324	0.000	0.000	0.000	0.000
194	A	195	ALA	-1	-0.917	-0.938	72.436	-4.393	-4.393	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)