FMO DATABASE

FMODB ID: N664Q

Calculation Name: 1LM6-A-Xray547

Preferred Name: Peptide deformylase

Target Type: SINGLE PROTEIN

Ligand Name: cysteinesulfonic acid | glycerol | fe (iii) ion

Ligand 3-letter code: OCS | GOL | FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1LM6

Chain ID: A

ChEMBL ID: CHEMBL2029196

UniProt ID: Q9F2F0

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	202
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2322708.096534
FMO2-HF: Nuclear repulsion	2242891.852879
FMO2-HF: Total energy	-79816.243654
FMO2-MP2: Total energy	-80046.726148

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:1:MET)

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

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.
-124.27	-118.164	12.261	-6.072	-12.295	-0.067

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / 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	3	ALA	0	0.080	0.039	3.412	-4.366	-2.386	0.031	-0.989	-1.022	-0.002
5	A	5	GLU	-1	-0.833	-0.888	2.362	-78.405	-76.026	9.093	-4.674	-6.798	-0.061
6	A	6	ARG	1	0.855	0.913	2.677	36.773	39.105	2.206	-1.666	-2.872	-0.004
7	A	7	ILE	0	0.007	0.008	3.775	4.349	3.057	0.062	1.576	-0.346	-0.001
9	A	9	LYS	1	0.807	0.896	2.272	44.264	44.971	0.869	-0.319	-1.257	0.001
4	A	4	ILE	0	0.050	0.025	5.796	1.833	1.833	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.040	-0.039	7.169	2.533	2.533	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.035	0.008	7.210	1.296	1.296	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.011	-0.020	9.683	0.827	0.827	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.056	-0.016	7.534	-0.532	-0.532	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.013	0.007	9.641	1.023	1.023	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.013	0.000	11.595	-0.841	-0.841	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.770	-0.878	12.678	-18.363	-18.363	0.000	0.000	0.000	0.000
16	A	16	MET	0	0.032	0.012	14.031	-0.610	-0.610	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.095	-0.044	12.058	0.320	0.320	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.778	-0.863	8.660	-28.704	-28.704	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.012	0.004	10.973	-0.704	-0.704	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.043	0.007	12.191	0.631	0.631	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.840	0.877	14.828	17.373	17.373	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.772	-0.890	18.493	-12.696	-12.696	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.025	-0.001	20.639	-0.103	-0.103	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.001	0.008	13.214	0.192	0.192	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.019	-0.008	15.918	0.519	0.519	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.010	-0.009	13.521	1.077	1.077	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.003	0.011	16.636	0.658	0.658	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.705	0.818	19.231	13.387	13.387	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.065	-0.031	17.586	0.077	0.077	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.038	-0.014	20.302	0.142	0.142	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.016	0.004	17.719	-0.486	-0.486	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.885	-0.948	16.328	-15.616	-15.616	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-1.015	-1.010	18.150	-12.947	-12.947	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.053	-0.021	16.323	-0.752	-0.752	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.031	0.017	18.573	0.696	0.696	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.011	0.013	19.720	-0.350	-0.350	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.027	-0.027	21.261	0.442	0.442	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.001	0.017	17.151	-0.495	-0.495	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.035	-0.042	13.197	-0.472	-0.472	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.839	-0.934	13.542	-17.603	-17.603	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.040	-0.029	7.049	-2.222	-2.222	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.764	-0.852	11.348	-19.671	-19.671	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.016	0.030	13.891	0.708	0.708	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.016	0.011	11.719	0.206	0.206	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.023	-0.016	10.881	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.061	0.027	13.171	0.402	0.402	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.861	-0.937	16.463	-14.565	-14.565	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.757	0.875	10.687	21.461	21.461	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.036	-0.011	14.781	-0.087	-0.087	0.000	0.000	0.000	0.000
50	A	50	MET	0	0.007	0.023	16.829	0.617	0.617	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.037	-0.023	16.979	0.850	0.850	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.005	-0.007	16.266	0.274	0.274	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.002	0.011	18.218	0.484	0.484	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.876	0.926	21.716	12.054	12.054	0.000	0.000	0.000	0.000
55	A	55	HIS	1	0.857	0.927	18.003	14.271	14.271	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.053	-0.031	21.299	0.260	0.260	0.000	0.000	0.000	0.000
57	A	57	GLN	0	0.019	-0.014	22.945	0.445	0.445	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.850	-0.898	24.740	-10.525	-10.525	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.052	0.014	25.967	-0.339	-0.339	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.009	-0.005	26.661	-0.234	-0.234	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.103	-0.057	20.609	-0.421	-0.421	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.019	0.000	22.390	-0.585	-0.585	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.969	-0.977	23.348	-10.860	-10.860	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.905	0.955	22.481	10.592	10.592	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.073	-0.028	16.132	-0.390	-0.390	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.015	0.007	19.197	-0.614	-0.614	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.083	-0.047	17.912	-0.415	-0.415	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.843	0.913	21.431	13.029	13.029	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.093	0.051	22.868	-0.392	-0.392	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.009	-0.007	24.173	-0.120	-0.120	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.018	0.024	25.147	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.014	-0.010	23.726	0.225	0.225	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.005	0.014	15.904	-0.274	-0.274	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.033	0.019	18.899	-0.054	-0.054	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.016	0.008	13.986	-0.646	-0.646	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.015	-0.001	13.875	-1.418	-1.418	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.047	-0.003	15.037	-0.325	-0.325	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.024	-0.007	10.953	-0.220	-0.220	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.855	-0.923	9.557	-30.205	-30.205	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.077	-0.030	9.017	-2.853	-2.853	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.016	0.011	11.597	2.055	2.055	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.887	0.925	11.928	21.524	21.524	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.828	0.901	15.814	13.990	13.990	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.008	-0.009	14.647	0.523	0.523	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.025	-0.010	18.398	-0.434	-0.434	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.005	0.013	19.905	0.184	0.184	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.015	-0.023	21.587	0.028	0.028	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.025	-0.017	24.234	0.051	0.051	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.025	0.012	26.813	-0.065	-0.065	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.005	0.021	29.409	0.178	0.178	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.091	-0.059	32.388	0.218	0.218	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.045	-0.026	34.860	0.182	0.182	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.010	-0.022	30.398	-0.169	-0.169	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.903	-0.963	27.830	-10.964	-10.964	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.870	-0.912	30.332	-8.945	-8.945	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.022	-0.024	27.516	0.091	0.091	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.887	-0.928	28.305	-9.883	-9.883	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.049	-0.048	29.581	0.280	0.280	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.040	-0.023	32.443	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.091	-0.058	33.437	0.073	0.073	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.754	-0.846	32.848	-8.429	-8.429	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.057	-0.034	32.977	-0.116	-0.116	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.006	-0.010	27.326	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.896	-0.924	32.044	-8.409	-8.409	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.060	-0.037	29.050	0.037	0.037	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.797	-0.892	25.302	-11.522	-11.522	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.060	-0.032	26.016	0.201	0.201	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.015	0.026	19.654	-0.387	-0.387	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.093	-0.041	22.169	0.507	0.507	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.020	-0.013	16.978	-0.327	-0.327	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.011	-0.008	21.327	0.172	0.172	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.015	0.009	22.701	0.622	0.622	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.966	0.968	25.789	9.986	9.986	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.024	0.020	28.906	0.286	0.286	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.072	-0.042	32.182	0.043	0.043	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.040	-0.021	34.979	0.310	0.310	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.002	0.000	36.845	-0.282	-0.282	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.067	-0.025	38.759	0.164	0.164	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.030	0.011	41.222	-0.118	-0.118	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.018	0.034	43.878	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.758	-0.857	40.210	-7.954	-7.954	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.044	-0.043	38.639	0.222	0.222	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.025	0.020	37.016	-0.210	-0.210	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.006	0.013	33.290	0.195	0.195	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.016	-0.004	37.369	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.942	-0.978	34.827	-8.542	-8.542	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.013	0.011	35.201	-0.127	-0.127	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.749	-0.861	29.709	-10.409	-10.409	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.032	0.020	28.330	0.105	0.105	0.000	0.000	0.000	0.000
130	A	130	CYS	-1	-0.891	-0.889	23.044	-13.422	-13.422	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.024	0.013	19.612	0.032	0.032	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.005	-0.003	17.951	-0.446	-0.446	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.043	-0.023	20.255	-0.105	-0.105	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.849	-0.889	21.340	-13.729	-13.729	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.842	0.910	24.646	11.509	11.509	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.030	0.017	28.378	-0.344	-0.344	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.033	-0.022	30.021	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.003	0.011	32.595	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.059	0.006	35.700	0.077	0.077	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.042	-0.010	36.226	-0.184	-0.184	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.026	-0.004	31.734	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.026	-0.010	35.106	0.066	0.066	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.765	0.843	29.054	9.940	9.940	0.000	0.000	0.000	0.000
144	A	144	HIS	0	0.049	0.029	34.755	0.432	0.432	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.018	0.006	37.005	-0.134	-0.134	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.835	0.887	38.316	7.279	7.279	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.036	0.028	33.129	0.031	0.031	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.061	-0.035	35.854	0.183	0.183	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.007	0.001	29.244	-0.062	-0.062	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.751	-0.836	30.554	-9.103	-9.103	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.030	-0.004	25.815	-0.260	-0.260	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.003	0.014	24.158	0.515	0.515	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.712	-0.847	23.777	-11.726	-11.726	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.885	0.924	20.431	13.390	13.390	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.887	-0.938	21.581	-12.439	-12.439	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.038	-0.021	24.385	0.167	0.167	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.959	-0.970	25.418	-9.597	-9.597	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.819	0.902	27.940	9.426	9.426	0.000	0.000	0.000	0.000
159	A	159	HIS	1	0.834	0.910	28.059	10.609	10.609	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.840	0.873	31.111	8.568	8.568	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.017	0.021	30.731	0.233	0.233	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.893	0.938	34.552	7.652	7.652	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.037	0.031	31.600	0.048	0.048	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.960	0.956	36.262	7.610	7.610	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.034	0.027	37.196	-0.092	-0.092	0.000	0.000	0.000	0.000
166	A	166	TYR	0	0.124	0.054	30.763	-0.119	-0.119	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.067	0.015	32.208	-0.373	-0.373	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.068	-0.023	31.912	-0.353	-0.353	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.021	0.011	31.636	-0.211	-0.211	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.030	0.022	27.397	-0.318	-0.318	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.023	-0.001	27.568	-0.427	-0.427	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.075	-0.055	27.647	-0.294	-0.294	0.000	0.000	0.000	0.000
173	A	173	HIS	1	0.808	0.871	24.275	11.588	11.588	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.811	-0.923	22.115	-13.729	-13.729	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.031	-0.029	23.291	-0.460	-0.460	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.763	-0.835	25.256	-10.953	-10.953	0.000	0.000	0.000	0.000
177	A	177	HIS	1	0.870	0.918	20.553	13.484	13.484	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.008	0.016	19.484	-0.729	-0.729	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.056	-0.033	21.503	-0.177	-0.177	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.052	0.058	22.324	0.342	0.342	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.048	-0.021	23.313	0.335	0.335	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.010	-0.008	22.410	-0.657	-0.657	0.000	0.000	0.000	0.000
183	A	183	PHE	0	0.045	0.011	26.313	0.310	0.310	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.012	-0.040	25.850	0.357	0.357	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.768	-0.836	28.291	-11.077	-11.077	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.779	0.865	30.464	10.245	10.245	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.020	0.036	33.406	0.242	0.242	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.056	-0.032	36.167	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.908	-0.962	36.800	-8.516	-8.516	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.822	0.917	39.157	7.504	7.504	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.826	-0.926	42.421	-6.982	-6.982	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.022	0.020	38.617	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.007	-0.004	39.182	-0.153	-0.153	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.000	0.015	42.773	0.168	0.168	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.015	-0.010	43.644	-0.151	-0.151	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.783	0.886	42.305	7.461	7.461	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.838	-0.933	46.156	-6.359	-6.359	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.030	-0.014	46.557	-0.157	-0.157	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.049	-0.012	40.419	-0.140	-0.140	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.069	-0.037	42.575	0.164	0.164	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.007	-0.007	41.576	-0.188	-0.188	0.000	0.000	0.000	0.000
202	A	202	LEU	-1	-0.889	-0.930	37.989	-7.587	-7.587	0.000	0.000	0.000	0.000

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