FMO DATABASE

FMODB ID: RLK98

Calculation Name: 3CX5-D-Xray547

Preferred Name:

Target Type:

Ligand Name: protoporphyrin ix containing fe | (2r,5s,11r,14r)-5,8,11-trihydroxy-2-(nonanoyloxy)-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate | stigmatellin a | (2r)-3-{[(s)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl octadecanoate | (5s,11r)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-4,6,10,12,16-pentaoxa-5,11-diphosphaoctadec-1-yl pentadecanoate | undecyl-maltoside | (1r)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate | (1r)-2-{[(s)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate | (1r)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate | n-trimethyllysine | beta-d-fructofuranose | alpha-d-glucopyranose | fe2/s2 (inorganic) cluster

Ligand 3-letter code: HEM | CN3 | SMA | 8PE | CN5 | UMQ | 6PH | 9PE | 7PH | M3L | FRU | GLC | FES

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3CX5

Chain ID: D

ChEMBL ID:

UniProt ID: P07143

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	248
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2714839.639806
FMO2-HF: Nuclear repulsion	2617170.30533
FMO2-HF: Total energy	-97669.334476
FMO2-MP2: Total energy	-97953.440369

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:62:MET)

Summations of interaction energy for fragment #1(A:62: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.
-99.094	-92.399	11.511	-6.693	-11.515	-0.074

Interaction energy analysis for fragmet #1(A:62:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.795 / q_NPA : 0.899

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	64	ALA	0	0.049	0.010	2.913	-2.932	-0.621	0.222	-1.146	-1.387	-0.006
5	A	66	GLU	-1	-0.818	-0.896	2.254	-82.478	-79.701	7.837	-4.819	-5.796	-0.055
6	A	67	HIS	0	-0.051	-0.027	2.310	-5.082	-2.873	3.352	-1.636	-3.926	-0.012
7	A	68	GLY	0	0.037	0.043	2.975	5.318	4.716	0.100	0.908	-0.406	-0.001
4	A	65	ALA	0	0.024	0.023	5.566	3.360	3.360	0.000	0.000	0.000	0.000
8	A	69	LEU	0	-0.068	-0.052	6.486	-2.156	-2.156	0.000	0.000	0.000	0.000
9	A	70	HIS	0	-0.014	-0.011	9.100	-0.470	-0.470	0.000	0.000	0.000	0.000
10	A	71	ALA	0	0.028	0.013	9.857	1.137	1.137	0.000	0.000	0.000	0.000
11	A	72	PRO	0	-0.060	-0.021	12.970	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	73	ALA	0	0.007	0.002	16.128	0.304	0.304	0.000	0.000	0.000	0.000
13	A	74	TYR	0	0.013	0.002	18.011	0.720	0.720	0.000	0.000	0.000	0.000
14	A	75	ALA	0	-0.041	-0.025	21.608	0.077	0.077	0.000	0.000	0.000	0.000
15	A	76	TRP	0	-0.053	-0.038	20.254	0.692	0.692	0.000	0.000	0.000	0.000
16	A	77	SER	0	0.005	-0.007	25.466	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	78	HIS	0	0.031	0.014	23.238	0.550	0.550	0.000	0.000	0.000	0.000
18	A	79	ASN	0	-0.025	-0.013	21.719	-0.188	-0.188	0.000	0.000	0.000	0.000
19	A	80	GLY	0	0.059	0.024	25.407	0.234	0.234	0.000	0.000	0.000	0.000
20	A	81	PRO	0	-0.079	-0.043	27.323	0.006	0.006	0.000	0.000	0.000	0.000
21	A	82	PHE	0	-0.023	-0.032	29.194	0.130	0.130	0.000	0.000	0.000	0.000
22	A	83	GLU	-1	-0.893	-0.911	29.258	-8.606	-8.606	0.000	0.000	0.000	0.000
23	A	84	THR	0	-0.001	-0.004	29.937	-0.163	-0.163	0.000	0.000	0.000	0.000
24	A	85	PHE	0	-0.015	-0.017	25.677	-0.078	-0.078	0.000	0.000	0.000	0.000
25	A	86	ASP	-1	-0.857	-0.933	30.396	-8.342	-8.342	0.000	0.000	0.000	0.000
26	A	87	HIS	1	0.839	0.877	32.083	8.129	8.129	0.000	0.000	0.000	0.000
27	A	88	ALA	0	0.043	0.036	34.385	0.055	0.055	0.000	0.000	0.000	0.000
28	A	89	SER	0	-0.051	-0.042	30.045	-0.141	-0.141	0.000	0.000	0.000	0.000
29	A	90	ILE	0	-0.027	-0.009	29.800	-0.171	-0.171	0.000	0.000	0.000	0.000
30	A	91	ARG	1	0.742	0.839	31.491	7.115	7.115	0.000	0.000	0.000	0.000
31	A	92	ARG	1	0.831	0.907	32.570	8.338	8.338	0.000	0.000	0.000	0.000
32	A	93	GLY	0	0.013	-0.001	29.320	-0.100	-0.100	0.000	0.000	0.000	0.000
33	A	94	TYR	0	0.000	-0.007	29.717	-0.210	-0.210	0.000	0.000	0.000	0.000
34	A	95	GLN	0	-0.021	-0.025	31.897	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	96	VAL	0	0.050	0.023	27.964	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	97	TYR	0	-0.055	-0.050	27.013	-0.110	-0.110	0.000	0.000	0.000	0.000
37	A	98	ARG	1	0.874	0.932	29.391	8.237	8.237	0.000	0.000	0.000	0.000
38	A	99	GLU	-1	-0.813	-0.907	32.809	-7.919	-7.919	0.000	0.000	0.000	0.000
39	A	100	VAL	0	-0.007	0.010	27.509	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	101	CYS	0	-0.079	-0.036	25.273	-0.182	-0.182	0.000	0.000	0.000	0.000
41	A	102	ALA	0	0.026	0.000	27.313	-0.223	-0.223	0.000	0.000	0.000	0.000
42	A	103	ALA	0	0.019	0.023	29.850	0.122	0.122	0.000	0.000	0.000	0.000
43	A	104	CYS	0	-0.045	-0.026	25.464	0.021	0.021	0.000	0.000	0.000	0.000
44	A	105	HIS	1	0.809	0.888	20.855	11.567	11.567	0.000	0.000	0.000	0.000
45	A	106	SER	0	0.024	0.002	26.067	0.176	0.176	0.000	0.000	0.000	0.000
46	A	107	LEU	0	0.004	-0.015	26.071	-0.385	-0.385	0.000	0.000	0.000	0.000
47	A	108	ASP	-1	-0.773	-0.873	27.733	-9.403	-9.403	0.000	0.000	0.000	0.000
48	A	109	ARG	1	0.846	0.923	23.531	10.854	10.854	0.000	0.000	0.000	0.000
49	A	110	VAL	0	0.002	0.006	28.466	0.132	0.132	0.000	0.000	0.000	0.000
50	A	111	ALA	0	0.001	0.008	31.097	0.132	0.132	0.000	0.000	0.000	0.000
51	A	112	TRP	0	0.065	0.043	34.874	-0.083	-0.083	0.000	0.000	0.000	0.000
52	A	113	ARG	1	0.918	0.946	35.847	7.607	7.607	0.000	0.000	0.000	0.000
53	A	114	THR	0	-0.098	-0.066	33.677	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	115	LEU	0	0.066	0.032	33.571	-0.113	-0.113	0.000	0.000	0.000	0.000
55	A	116	VAL	0	-0.023	-0.001	36.317	0.088	0.088	0.000	0.000	0.000	0.000
56	A	117	GLY	0	-0.036	-0.013	39.336	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	118	VAL	0	-0.070	-0.017	33.287	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	119	SER	0	0.003	-0.024	34.635	-0.177	-0.177	0.000	0.000	0.000	0.000
59	A	120	HIS	0	0.051	0.054	35.912	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	121	THR	0	0.008	-0.014	39.979	0.038	0.038	0.000	0.000	0.000	0.000
61	A	122	ASN	0	-0.002	-0.012	42.608	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	123	GLU	-1	-0.851	-0.945	44.589	-6.212	-6.212	0.000	0.000	0.000	0.000
63	A	124	GLU	-1	-0.735	-0.830	41.952	-6.892	-6.892	0.000	0.000	0.000	0.000
64	A	125	VAL	0	-0.008	-0.005	39.059	-0.076	-0.076	0.000	0.000	0.000	0.000
65	A	126	ARG	1	0.853	0.936	41.364	6.094	6.094	0.000	0.000	0.000	0.000
66	A	127	ASN	0	0.008	-0.002	44.186	0.052	0.052	0.000	0.000	0.000	0.000
67	A	128	MET	0	0.005	0.011	38.206	-0.093	-0.093	0.000	0.000	0.000	0.000
68	A	129	ALA	0	-0.038	-0.017	40.198	-0.113	-0.113	0.000	0.000	0.000	0.000
69	A	130	GLU	-1	-0.959	-0.994	41.182	-6.178	-6.178	0.000	0.000	0.000	0.000
70	A	131	GLU	-1	-0.947	-0.966	41.320	-6.957	-6.957	0.000	0.000	0.000	0.000
71	A	132	PHE	0	-0.057	-0.024	36.621	-0.117	-0.117	0.000	0.000	0.000	0.000
72	A	133	GLU	-1	-0.918	-0.969	41.308	-6.334	-6.334	0.000	0.000	0.000	0.000
73	A	134	TYR	0	-0.075	-0.048	36.916	-0.194	-0.194	0.000	0.000	0.000	0.000
74	A	135	ASP	-1	-0.841	-0.908	41.513	-6.804	-6.804	0.000	0.000	0.000	0.000
75	A	136	ASP	-1	-0.858	-0.937	43.783	-6.069	-6.069	0.000	0.000	0.000	0.000
76	A	137	GLU	-1	-0.965	-0.973	46.890	-5.943	-5.943	0.000	0.000	0.000	0.000
77	A	138	PRO	0	-0.042	-0.030	49.025	0.031	0.031	0.000	0.000	0.000	0.000
78	A	139	ASP	-1	-0.777	-0.873	51.405	-5.314	-5.314	0.000	0.000	0.000	0.000
79	A	140	GLU	-1	-0.918	-0.964	55.094	-5.166	-5.166	0.000	0.000	0.000	0.000
80	A	141	GLN	0	-0.143	-0.075	57.432	0.137	0.137	0.000	0.000	0.000	0.000
81	A	142	GLY	0	-0.022	-0.001	53.960	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	143	ASN	0	-0.107	-0.061	52.517	-0.141	-0.141	0.000	0.000	0.000	0.000
83	A	144	PRO	0	-0.005	-0.002	47.639	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	145	LYS	1	0.843	0.910	48.891	5.925	5.925	0.000	0.000	0.000	0.000
85	A	146	LYS	1	0.881	0.932	41.930	6.803	6.803	0.000	0.000	0.000	0.000
86	A	147	ARG	1	0.710	0.834	42.286	6.846	6.846	0.000	0.000	0.000	0.000
87	A	148	PRO	0	0.078	0.052	45.235	-0.137	-0.137	0.000	0.000	0.000	0.000
88	A	149	GLY	0	0.039	0.012	41.949	0.013	0.013	0.000	0.000	0.000	0.000
89	A	150	LYS	1	0.926	0.960	42.288	6.428	6.428	0.000	0.000	0.000	0.000
90	A	151	LEU	0	0.025	0.001	41.201	-0.158	-0.158	0.000	0.000	0.000	0.000
91	A	152	SER	0	-0.033	-0.025	39.952	-0.093	-0.093	0.000	0.000	0.000	0.000
92	A	153	ASP	-1	-0.777	-0.838	38.728	-7.078	-7.078	0.000	0.000	0.000	0.000
93	A	154	TYR	0	0.005	-0.010	32.482	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	155	ILE	0	0.008	0.024	32.116	0.124	0.124	0.000	0.000	0.000	0.000
95	A	156	PRO	0	-0.005	0.018	32.257	-0.237	-0.237	0.000	0.000	0.000	0.000
96	A	157	GLY	0	0.029	-0.006	30.502	-0.123	-0.123	0.000	0.000	0.000	0.000
97	A	158	PRO	0	-0.023	0.012	29.354	0.243	0.243	0.000	0.000	0.000	0.000
98	A	159	TYR	0	-0.007	0.005	27.279	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	160	PRO	0	0.014	0.015	31.938	-0.062	-0.062	0.000	0.000	0.000	0.000
100	A	161	ASN	0	0.012	-0.005	31.262	-0.109	-0.109	0.000	0.000	0.000	0.000
101	A	162	GLU	-1	-0.777	-0.876	24.380	-11.453	-11.453	0.000	0.000	0.000	0.000
102	A	163	GLN	0	0.013	0.000	27.530	-0.112	-0.112	0.000	0.000	0.000	0.000
103	A	164	ALA	0	0.027	0.015	29.707	-0.058	-0.058	0.000	0.000	0.000	0.000
104	A	165	ALA	0	0.027	0.019	26.592	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	166	ARG	1	0.778	0.872	20.872	12.039	12.039	0.000	0.000	0.000	0.000
106	A	167	ALA	0	-0.044	-0.018	26.452	-0.147	-0.147	0.000	0.000	0.000	0.000
107	A	168	ALA	0	-0.010	0.006	29.275	0.075	0.075	0.000	0.000	0.000	0.000
108	A	169	ASN	0	-0.047	-0.035	24.093	-0.185	-0.185	0.000	0.000	0.000	0.000
109	A	170	GLN	0	0.021	0.001	23.945	-0.553	-0.553	0.000	0.000	0.000	0.000
110	A	171	GLY	0	0.024	0.019	23.833	-0.329	-0.329	0.000	0.000	0.000	0.000
111	A	172	ALA	0	-0.035	-0.015	19.929	-0.331	-0.331	0.000	0.000	0.000	0.000
112	A	173	LEU	0	0.005	-0.007	20.410	0.544	0.544	0.000	0.000	0.000	0.000
113	A	174	PRO	0	0.001	0.007	20.238	-0.663	-0.663	0.000	0.000	0.000	0.000
114	A	175	PRO	0	-0.054	-0.017	17.858	0.307	0.307	0.000	0.000	0.000	0.000
115	A	176	ASP	-1	-0.744	-0.853	20.981	-10.481	-10.481	0.000	0.000	0.000	0.000
116	A	177	LEU	0	-0.022	-0.020	20.776	-0.526	-0.526	0.000	0.000	0.000	0.000
117	A	178	SER	0	-0.006	-0.014	22.637	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	179	LEU	0	0.002	-0.011	20.715	0.110	0.110	0.000	0.000	0.000	0.000
119	A	180	ILE	0	-0.022	-0.007	16.905	-0.557	-0.557	0.000	0.000	0.000	0.000
120	A	181	VAL	0	0.019	0.009	16.921	-0.729	-0.729	0.000	0.000	0.000	0.000
121	A	182	LYS	1	0.907	0.958	17.110	11.007	11.007	0.000	0.000	0.000	0.000
122	A	183	ALA	0	-0.050	-0.002	15.566	-0.463	-0.463	0.000	0.000	0.000	0.000
123	A	184	ARG	1	0.910	0.947	12.016	15.839	15.839	0.000	0.000	0.000	0.000
124	A	185	HIS	0	0.068	0.033	7.946	1.426	1.426	0.000	0.000	0.000	0.000
125	A	186	GLY	0	0.025	0.007	10.705	-0.222	-0.222	0.000	0.000	0.000	0.000
126	A	187	GLY	0	0.024	0.025	12.874	0.749	0.749	0.000	0.000	0.000	0.000
127	A	188	CYS	0	0.000	-0.003	15.855	0.006	0.006	0.000	0.000	0.000	0.000
128	A	189	ASP	-1	-0.753	-0.852	15.752	-14.101	-14.101	0.000	0.000	0.000	0.000
129	A	190	TYR	0	-0.010	0.001	10.812	-0.403	-0.403	0.000	0.000	0.000	0.000
130	A	191	ILE	0	-0.021	-0.011	14.277	-0.056	-0.056	0.000	0.000	0.000	0.000
131	A	192	PHE	0	0.033	0.016	17.304	0.235	0.235	0.000	0.000	0.000	0.000
132	A	193	SER	0	0.003	-0.011	14.696	0.279	0.279	0.000	0.000	0.000	0.000
133	A	194	LEU	0	-0.064	-0.016	13.544	-0.179	-0.179	0.000	0.000	0.000	0.000
134	A	195	LEU	0	-0.028	-0.024	16.168	0.272	0.272	0.000	0.000	0.000	0.000
135	A	196	THR	0	-0.040	-0.035	19.449	0.341	0.341	0.000	0.000	0.000	0.000
136	A	197	GLY	0	-0.006	0.005	17.002	0.212	0.212	0.000	0.000	0.000	0.000
137	A	198	TYR	0	-0.057	-0.050	17.525	-0.779	-0.779	0.000	0.000	0.000	0.000
138	A	199	PRO	0	-0.055	-0.023	17.750	0.532	0.532	0.000	0.000	0.000	0.000
139	A	200	ASP	-1	-0.903	-0.946	20.848	-11.605	-11.605	0.000	0.000	0.000	0.000
140	A	201	GLU	-1	-0.966	-0.977	22.022	-11.899	-11.899	0.000	0.000	0.000	0.000
141	A	202	PRO	0	-0.042	-0.022	17.628	-0.644	-0.644	0.000	0.000	0.000	0.000
142	A	203	PRO	0	-0.014	0.003	14.669	0.479	0.479	0.000	0.000	0.000	0.000
143	A	204	ALA	0	0.039	0.000	17.312	-0.323	-0.323	0.000	0.000	0.000	0.000
144	A	205	GLY	0	-0.019	-0.009	17.137	-0.771	-0.771	0.000	0.000	0.000	0.000
145	A	206	VAL	0	-0.045	-0.018	13.209	-0.862	-0.862	0.000	0.000	0.000	0.000
146	A	207	ALA	0	-0.004	0.002	15.646	1.103	1.103	0.000	0.000	0.000	0.000
147	A	208	LEU	0	-0.003	0.002	15.748	-0.804	-0.804	0.000	0.000	0.000	0.000
148	A	209	PRO	0	-0.023	-0.010	15.777	0.811	0.811	0.000	0.000	0.000	0.000
149	A	210	PRO	0	0.037	0.006	18.818	0.130	0.130	0.000	0.000	0.000	0.000
150	A	211	GLY	0	0.002	0.007	21.961	0.019	0.019	0.000	0.000	0.000	0.000
151	A	212	SER	0	-0.082	-0.043	15.949	0.009	0.009	0.000	0.000	0.000	0.000
152	A	213	ASN	0	0.002	-0.008	17.982	0.939	0.939	0.000	0.000	0.000	0.000
153	A	214	TYR	0	0.050	0.012	12.701	-1.383	-1.383	0.000	0.000	0.000	0.000
154	A	215	ASN	0	0.006	-0.013	14.457	0.011	0.011	0.000	0.000	0.000	0.000
155	A	216	PRO	0	-0.008	0.014	11.969	-1.334	-1.334	0.000	0.000	0.000	0.000
156	A	217	TYR	0	0.015	0.011	10.219	-1.847	-1.847	0.000	0.000	0.000	0.000
157	A	218	PHE	0	-0.005	0.004	9.992	-0.161	-0.161	0.000	0.000	0.000	0.000
158	A	219	PRO	0	-0.008	-0.004	5.852	-0.994	-0.994	0.000	0.000	0.000	0.000
159	A	220	GLY	0	0.002	0.001	6.629	1.730	1.730	0.000	0.000	0.000	0.000
160	A	221	GLY	0	-0.042	-0.013	8.061	1.263	1.263	0.000	0.000	0.000	0.000
161	A	222	SER	0	-0.022	0.003	10.855	2.295	2.295	0.000	0.000	0.000	0.000
162	A	223	ILE	0	-0.012	0.000	13.482	-0.360	-0.360	0.000	0.000	0.000	0.000
163	A	224	ALA	0	0.026	0.005	15.682	0.620	0.620	0.000	0.000	0.000	0.000
164	A	225	MET	0	-0.025	0.005	18.533	0.824	0.824	0.000	0.000	0.000	0.000
165	A	226	ALA	0	0.069	0.040	19.588	-0.554	-0.554	0.000	0.000	0.000	0.000
166	A	227	ARG	1	0.920	0.956	22.096	11.346	11.346	0.000	0.000	0.000	0.000
167	A	228	VAL	0	0.006	-0.005	22.892	0.380	0.380	0.000	0.000	0.000	0.000
168	A	229	LEU	0	0.001	0.005	24.088	0.371	0.371	0.000	0.000	0.000	0.000
169	A	230	PHE	0	0.000	-0.033	26.471	-0.318	-0.318	0.000	0.000	0.000	0.000
170	A	231	ASP	-1	-0.817	-0.921	29.350	-9.619	-9.619	0.000	0.000	0.000	0.000
171	A	232	ASP	-1	-0.935	-0.969	31.855	-8.105	-8.105	0.000	0.000	0.000	0.000
172	A	233	MET	0	-0.077	-0.005	29.797	0.027	0.027	0.000	0.000	0.000	0.000
173	A	234	VAL	0	-0.020	-0.007	32.290	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	235	GLU	-1	-0.929	-0.958	35.107	-7.015	-7.015	0.000	0.000	0.000	0.000
175	A	236	TYR	0	-0.070	-0.054	31.010	-0.046	-0.046	0.000	0.000	0.000	0.000
176	A	237	GLU	-1	-0.815	-0.884	37.752	-6.918	-6.918	0.000	0.000	0.000	0.000
177	A	238	ASP	-1	-0.848	-0.889	37.921	-7.643	-7.643	0.000	0.000	0.000	0.000
178	A	239	GLY	0	0.006	0.006	40.659	0.068	0.068	0.000	0.000	0.000	0.000
179	A	240	THR	0	-0.109	-0.068	34.333	-0.052	-0.052	0.000	0.000	0.000	0.000
180	A	241	PRO	0	0.034	0.003	35.289	-0.041	-0.041	0.000	0.000	0.000	0.000
181	A	242	ALA	0	0.060	0.048	33.137	-0.240	-0.240	0.000	0.000	0.000	0.000
182	A	243	THR	0	0.030	0.007	30.351	-0.166	-0.166	0.000	0.000	0.000	0.000
183	A	244	THR	0	-0.030	-0.015	25.787	-0.274	-0.274	0.000	0.000	0.000	0.000
184	A	245	SER	0	-0.006	-0.005	25.146	-0.172	-0.172	0.000	0.000	0.000	0.000
185	A	246	GLN	0	-0.032	-0.019	26.208	-0.204	-0.204	0.000	0.000	0.000	0.000
186	A	247	MET	0	0.015	0.011	27.993	-0.052	-0.052	0.000	0.000	0.000	0.000
187	A	248	ALA	0	0.018	0.017	22.594	-0.102	-0.102	0.000	0.000	0.000	0.000
188	A	249	LYS	1	0.895	0.958	24.063	9.290	9.290	0.000	0.000	0.000	0.000
189	A	250	ASP	-1	-0.704	-0.789	25.647	-9.210	-9.210	0.000	0.000	0.000	0.000
190	A	251	VAL	0	0.036	0.007	24.786	0.020	0.020	0.000	0.000	0.000	0.000
191	A	252	THR	0	-0.066	-0.037	20.889	-0.286	-0.286	0.000	0.000	0.000	0.000
192	A	253	THR	0	-0.033	-0.029	23.463	-0.104	-0.104	0.000	0.000	0.000	0.000
193	A	254	PHE	0	0.015	0.010	26.242	0.120	0.120	0.000	0.000	0.000	0.000
194	A	255	LEU	0	0.017	0.006	22.363	0.050	0.050	0.000	0.000	0.000	0.000
195	A	256	ASN	0	-0.014	-0.033	22.557	-0.436	-0.436	0.000	0.000	0.000	0.000
196	A	257	TRP	0	-0.033	0.002	23.695	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	258	CYS	0	-0.044	-0.019	25.316	0.183	0.183	0.000	0.000	0.000	0.000
198	A	259	ALA	0	-0.017	0.004	21.782	0.024	0.024	0.000	0.000	0.000	0.000
199	A	260	GLU	-1	-0.946	-0.969	22.771	-11.534	-11.534	0.000	0.000	0.000	0.000
200	A	261	PRO	0	0.064	0.044	25.825	0.184	0.184	0.000	0.000	0.000	0.000
201	A	262	GLU	-1	-0.816	-0.905	27.186	-9.632	-9.632	0.000	0.000	0.000	0.000
202	A	263	HIS	0	-0.015	-0.020	25.756	-0.094	-0.094	0.000	0.000	0.000	0.000
203	A	264	ASP	-1	-0.754	-0.857	28.965	-8.741	-8.741	0.000	0.000	0.000	0.000
204	A	265	GLU	-1	-0.789	-0.888	32.253	-7.435	-7.435	0.000	0.000	0.000	0.000
205	A	266	ARG	1	0.762	0.851	24.789	10.443	10.443	0.000	0.000	0.000	0.000
206	A	267	LYS	1	0.844	0.935	26.744	9.976	9.976	0.000	0.000	0.000	0.000
207	A	268	ARG	1	0.856	0.928	31.608	7.431	7.431	0.000	0.000	0.000	0.000
208	A	269	LEU	0	-0.037	-0.029	34.310	0.191	0.191	0.000	0.000	0.000	0.000
209	A	270	GLY	0	0.035	0.030	31.979	0.077	0.077	0.000	0.000	0.000	0.000
210	A	271	LEU	0	0.023	0.015	32.955	0.063	0.063	0.000	0.000	0.000	0.000
211	A	272	LYS	1	0.945	0.968	35.224	7.180	7.180	0.000	0.000	0.000	0.000
212	A	273	THR	0	-0.023	-0.019	34.473	0.176	0.176	0.000	0.000	0.000	0.000
213	A	274	VAL	0	0.034	0.014	32.105	0.072	0.072	0.000	0.000	0.000	0.000
214	A	275	ILE	0	0.029	0.035	35.265	0.093	0.093	0.000	0.000	0.000	0.000
215	A	276	ILE	0	0.002	0.009	38.824	0.151	0.151	0.000	0.000	0.000	0.000
216	A	277	LEU	0	0.018	0.003	34.935	0.132	0.132	0.000	0.000	0.000	0.000
217	A	278	SER	0	-0.011	-0.017	36.707	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	279	SER	0	-0.038	-0.028	38.664	0.145	0.145	0.000	0.000	0.000	0.000
219	A	280	LEU	0	0.011	-0.005	41.257	0.132	0.132	0.000	0.000	0.000	0.000
220	A	281	TYR	0	0.009	0.022	37.392	0.097	0.097	0.000	0.000	0.000	0.000
221	A	282	LEU	0	0.032	0.019	40.699	0.105	0.105	0.000	0.000	0.000	0.000
222	A	283	LEU	0	0.015	0.005	43.074	0.147	0.147	0.000	0.000	0.000	0.000
223	A	284	SER	0	-0.068	-0.033	42.545	0.104	0.104	0.000	0.000	0.000	0.000
224	A	285	ILE	0	0.014	-0.001	40.431	0.131	0.131	0.000	0.000	0.000	0.000
225	A	286	TRP	0	0.008	0.007	44.854	0.107	0.107	0.000	0.000	0.000	0.000
226	A	287	VAL	0	0.042	0.011	48.383	0.131	0.131	0.000	0.000	0.000	0.000
227	A	288	LYS	1	0.885	0.966	45.379	6.712	6.712	0.000	0.000	0.000	0.000
228	A	289	LYS	1	0.918	0.938	45.803	6.691	6.691	0.000	0.000	0.000	0.000
229	A	290	PHE	0	0.012	0.014	49.823	0.070	0.070	0.000	0.000	0.000	0.000
230	A	291	LYS	1	0.964	0.975	51.210	5.831	5.831	0.000	0.000	0.000	0.000
231	A	292	TRP	0	0.040	0.012	48.310	0.008	0.008	0.000	0.000	0.000	0.000
232	A	293	ALA	0	0.033	0.033	52.562	0.017	0.017	0.000	0.000	0.000	0.000
233	A	294	GLY	0	0.037	0.025	55.025	0.033	0.033	0.000	0.000	0.000	0.000
234	A	295	ILE	0	-0.021	-0.013	53.369	0.049	0.049	0.000	0.000	0.000	0.000
235	A	296	LYS	1	0.890	0.937	47.547	6.404	6.404	0.000	0.000	0.000	0.000
236	A	297	THR	0	-0.006	-0.005	54.017	0.016	0.016	0.000	0.000	0.000	0.000
237	A	298	ARG	1	0.965	0.994	55.324	5.649	5.649	0.000	0.000	0.000	0.000
238	A	299	LYS	1	0.917	0.959	58.616	5.195	5.195	0.000	0.000	0.000	0.000
239	A	300	PHE	0	0.001	-0.002	57.603	0.032	0.032	0.000	0.000	0.000	0.000
240	A	301	VAL	0	0.021	0.009	62.532	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	302	PHE	0	0.014	0.000	65.009	0.015	0.015	0.000	0.000	0.000	0.000
242	A	303	ASN	0	0.013	0.005	66.928	0.045	0.045	0.000	0.000	0.000	0.000
243	A	304	PRO	0	0.014	0.006	69.459	0.001	0.001	0.000	0.000	0.000	0.000
244	A	305	PRO	0	0.003	0.008	70.184	0.071	0.071	0.000	0.000	0.000	0.000
245	A	306	LYS	1	0.973	0.984	73.353	4.049	4.049	0.000	0.000	0.000	0.000
246	A	307	PRO	0	0.022	0.002	75.377	0.004	0.004	0.000	0.000	0.000	0.000
247	A	308	ARG	1	0.921	0.958	77.087	3.929	3.929	0.000	0.000	0.000	0.000
248	A	309	LYS	0	0.055	0.055	73.331	0.052	0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:62:MET)