FMO DATABASE

FMODB ID: 74Q2K

Calculation Name: 3CX5-E-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: E

ChEMBL ID:

UniProt ID: P07143

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	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1503275.301698
FMO2-HF: Nuclear repulsion	1431580.625973
FMO2-HF: Total energy	-71694.675725
FMO2-MP2: Total energy	-71899.377498

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(E:31:LYS)

Summations of interaction energy for fragment #1(E:31:LYS)

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.
-94.212	-89.922	12.13	-8.206	-8.214	-0.101

Interaction energy analysis for fragmet #1(E:31:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.784 / q_NPA : 1.882

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	E	33	THR	0	0.070	0.019	2.429	-32.130	-27.496	1.513	-2.877	-3.270	-0.034
4	E	34	TYR	0	0.050	0.031	4.758	0.263	0.444	-0.001	-0.007	-0.173	0.000
5	E	35	ARG	1	0.907	0.968	2.871	84.391	85.568	0.096	-0.438	-0.835	-0.002
6	E	36	THR	0	0.061	0.019	1.815	-52.953	-55.241	10.521	-4.710	-3.523	-0.064
7	E	37	PRO	0	-0.054	-0.012	3.851	-8.349	-7.817	0.002	-0.164	-0.370	-0.001
8	E	38	ASN	0	0.011	0.001	4.577	6.176	6.230	-0.001	-0.010	-0.043	0.000
9	E	39	PHE	0	0.033	0.006	7.965	-1.044	-1.044	0.000	0.000	0.000	0.000
10	E	40	ASP	-1	-0.882	-0.935	11.123	-38.865	-38.865	0.000	0.000	0.000	0.000
11	E	41	ASP	-1	-0.928	-0.960	12.663	-38.624	-38.624	0.000	0.000	0.000	0.000
12	E	42	VAL	0	-0.050	-0.028	14.859	1.990	1.990	0.000	0.000	0.000	0.000
13	E	43	LEU	0	-0.083	-0.035	12.712	1.677	1.677	0.000	0.000	0.000	0.000
14	E	44	LYS	1	0.798	0.898	16.596	25.181	25.181	0.000	0.000	0.000	0.000
15	E	45	GLU	-1	-0.827	-0.916	19.088	-25.045	-25.045	0.000	0.000	0.000	0.000
16	E	46	ASN	0	-0.049	-0.037	19.742	0.132	0.132	0.000	0.000	0.000	0.000
17	E	47	ASN	0	-0.041	-0.016	22.626	0.612	0.612	0.000	0.000	0.000	0.000
18	E	48	ASP	-1	-0.798	-0.918	25.264	-19.441	-19.441	0.000	0.000	0.000	0.000
19	E	49	ALA	0	0.023	0.037	24.195	-0.835	-0.835	0.000	0.000	0.000	0.000
20	E	50	ASP	-1	-0.804	-0.899	25.113	-21.277	-21.277	0.000	0.000	0.000	0.000
21	E	51	LYS	1	0.908	0.967	26.478	20.226	20.226	0.000	0.000	0.000	0.000
22	E	52	GLY	0	0.031	0.014	25.098	0.297	0.297	0.000	0.000	0.000	0.000
23	E	53	ARG	1	0.914	0.959	26.157	21.249	21.249	0.000	0.000	0.000	0.000
24	E	54	SER	0	0.000	-0.015	28.219	0.647	0.647	0.000	0.000	0.000	0.000
25	E	55	TYR	0	-0.001	-0.003	28.924	0.496	0.496	0.000	0.000	0.000	0.000
26	E	56	ALA	0	0.015	0.013	27.693	0.397	0.397	0.000	0.000	0.000	0.000
27	E	57	TYR	0	0.000	-0.022	28.970	0.378	0.378	0.000	0.000	0.000	0.000
28	E	58	PHE	0	0.010	0.019	32.796	0.521	0.521	0.000	0.000	0.000	0.000
29	E	59	MET	0	-0.001	0.001	31.919	0.567	0.567	0.000	0.000	0.000	0.000
30	E	60	VAL	0	0.007	0.003	31.644	0.339	0.339	0.000	0.000	0.000	0.000
31	E	61	GLY	0	0.022	0.017	34.605	0.405	0.405	0.000	0.000	0.000	0.000
32	E	62	ALA	0	-0.007	-0.007	37.626	0.473	0.473	0.000	0.000	0.000	0.000
33	E	63	MET	0	0.021	0.010	34.032	0.311	0.311	0.000	0.000	0.000	0.000
34	E	64	GLY	0	0.034	0.029	38.489	0.312	0.312	0.000	0.000	0.000	0.000
35	E	65	LEU	0	-0.018	0.007	40.116	0.409	0.409	0.000	0.000	0.000	0.000
36	E	66	LEU	0	0.023	-0.003	41.210	0.383	0.383	0.000	0.000	0.000	0.000
37	E	67	SER	0	-0.023	-0.021	40.553	0.233	0.233	0.000	0.000	0.000	0.000
38	E	68	SER	0	-0.043	-0.031	43.211	0.277	0.277	0.000	0.000	0.000	0.000
39	E	69	ALA	0	-0.014	-0.003	45.770	0.314	0.314	0.000	0.000	0.000	0.000
40	E	70	GLY	0	0.036	0.032	46.644	0.302	0.302	0.000	0.000	0.000	0.000
41	E	71	ALA	0	0.012	0.012	46.249	0.244	0.244	0.000	0.000	0.000	0.000
42	E	72	LYS	1	0.833	0.903	48.214	11.685	11.685	0.000	0.000	0.000	0.000
43	E	73	SER	0	0.020	-0.006	51.106	0.296	0.296	0.000	0.000	0.000	0.000
44	E	74	THR	0	-0.041	-0.014	49.874	0.213	0.213	0.000	0.000	0.000	0.000
45	E	75	VAL	0	-0.005	-0.005	51.446	0.196	0.196	0.000	0.000	0.000	0.000
46	E	76	GLU	-1	-0.805	-0.892	53.996	-11.009	-11.009	0.000	0.000	0.000	0.000
47	E	77	THR	0	-0.016	0.006	55.337	0.265	0.265	0.000	0.000	0.000	0.000
48	E	78	PHE	0	-0.015	-0.010	52.629	0.148	0.148	0.000	0.000	0.000	0.000
49	E	79	ILE	0	0.008	0.014	57.380	0.190	0.190	0.000	0.000	0.000	0.000
50	E	80	SER	0	-0.024	-0.030	59.888	0.203	0.203	0.000	0.000	0.000	0.000
51	E	81	SER	0	-0.075	-0.037	60.583	0.183	0.183	0.000	0.000	0.000	0.000
52	E	82	MET	0	-0.028	-0.012	61.985	0.046	0.046	0.000	0.000	0.000	0.000
53	E	83	THR	0	-0.086	-0.045	64.480	0.169	0.169	0.000	0.000	0.000	0.000
54	E	84	ALA	0	-0.009	-0.008	66.938	0.027	0.027	0.000	0.000	0.000	0.000
55	E	85	THR	0	0.020	-0.009	68.372	-0.041	-0.041	0.000	0.000	0.000	0.000
56	E	86	ALA	0	0.000	-0.018	70.562	0.115	0.115	0.000	0.000	0.000	0.000
57	E	87	ASP	-1	-0.885	-0.917	72.445	-8.574	-8.574	0.000	0.000	0.000	0.000
58	E	88	VAL	0	-0.010	-0.006	73.431	0.141	0.141	0.000	0.000	0.000	0.000
59	E	89	LEU	0	-0.048	-0.011	72.086	0.063	0.063	0.000	0.000	0.000	0.000
60	E	90	ALA	0	-0.022	-0.014	76.437	0.066	0.066	0.000	0.000	0.000	0.000
61	E	91	MET	0	-0.028	-0.012	77.604	0.060	0.060	0.000	0.000	0.000	0.000
62	E	92	ALA	0	-0.027	-0.011	82.069	0.047	0.047	0.000	0.000	0.000	0.000
63	E	93	LYS	1	0.859	0.928	85.662	7.167	7.167	0.000	0.000	0.000	0.000
64	E	94	VAL	0	-0.030	-0.009	89.064	0.003	0.003	0.000	0.000	0.000	0.000
65	E	95	GLU	-1	-0.836	-0.905	91.457	-6.581	-6.581	0.000	0.000	0.000	0.000
66	E	96	VAL	0	-0.045	-0.027	95.287	-0.006	-0.006	0.000	0.000	0.000	0.000
67	E	97	ASN	0	0.006	-0.001	97.812	0.047	0.047	0.000	0.000	0.000	0.000
68	E	98	LEU	0	0.036	0.007	99.690	-0.015	-0.015	0.000	0.000	0.000	0.000
69	E	99	ALA	0	0.041	0.021	103.052	0.032	0.032	0.000	0.000	0.000	0.000
70	E	100	ALA	0	-0.077	-0.028	103.615	0.052	0.052	0.000	0.000	0.000	0.000
71	E	101	ILE	0	-0.040	-0.008	100.436	-0.011	-0.011	0.000	0.000	0.000	0.000
72	E	102	PRO	0	-0.030	-0.024	104.774	0.040	0.040	0.000	0.000	0.000	0.000
73	E	103	LEU	0	0.024	-0.004	106.016	-0.046	-0.046	0.000	0.000	0.000	0.000
74	E	104	GLY	0	0.055	0.048	105.715	-0.051	-0.051	0.000	0.000	0.000	0.000
75	E	105	LYS	1	0.888	0.939	102.228	6.259	6.259	0.000	0.000	0.000	0.000
76	E	106	ASN	0	0.077	0.046	97.644	-0.018	-0.018	0.000	0.000	0.000	0.000
77	E	107	VAL	0	-0.017	-0.015	97.091	0.037	0.037	0.000	0.000	0.000	0.000
78	E	108	VAL	0	-0.014	-0.002	91.637	-0.051	-0.051	0.000	0.000	0.000	0.000
79	E	109	VAL	0	0.019	0.020	91.849	0.025	0.025	0.000	0.000	0.000	0.000
80	E	110	LYS	1	0.912	0.948	85.299	7.273	7.273	0.000	0.000	0.000	0.000
81	E	111	TRP	0	0.069	0.034	84.338	0.023	0.023	0.000	0.000	0.000	0.000
82	E	112	GLN	0	0.059	0.020	81.320	-0.009	-0.009	0.000	0.000	0.000	0.000
83	E	113	GLY	0	0.000	-0.001	81.593	-0.089	-0.089	0.000	0.000	0.000	0.000
84	E	114	LYS	1	0.905	0.972	80.863	7.777	7.777	0.000	0.000	0.000	0.000
85	E	115	PRO	0	-0.020	0.003	84.419	0.066	0.066	0.000	0.000	0.000	0.000
86	E	116	VAL	0	0.025	0.009	87.792	-0.053	-0.053	0.000	0.000	0.000	0.000
87	E	117	PHE	0	-0.018	-0.002	90.388	0.058	0.058	0.000	0.000	0.000	0.000
88	E	118	ILE	0	0.037	0.013	93.313	-0.004	-0.004	0.000	0.000	0.000	0.000
89	E	119	ARG	1	0.742	0.816	96.668	6.362	6.362	0.000	0.000	0.000	0.000
90	E	120	HIS	1	0.890	0.970	99.694	6.074	6.074	0.000	0.000	0.000	0.000
91	E	121	ARG	1	0.712	0.828	99.072	6.478	6.478	0.000	0.000	0.000	0.000
92	E	122	THR	0	0.009	-0.005	103.713	0.068	0.068	0.000	0.000	0.000	0.000
93	E	123	PRO	0	0.028	-0.013	106.672	-0.032	-0.032	0.000	0.000	0.000	0.000
94	E	124	HIS	0	-0.015	0.002	106.593	0.041	0.041	0.000	0.000	0.000	0.000
95	E	125	GLU	-1	-0.743	-0.857	103.214	-6.239	-6.239	0.000	0.000	0.000	0.000
96	E	126	ILE	0	-0.020	0.002	103.165	-0.058	-0.058	0.000	0.000	0.000	0.000
97	E	127	GLN	0	-0.013	0.000	103.943	-0.016	-0.016	0.000	0.000	0.000	0.000
98	E	128	GLU	-1	-0.907	-0.956	102.326	-6.256	-6.256	0.000	0.000	0.000	0.000
99	E	129	ALA	0	-0.019	0.003	99.716	-0.064	-0.064	0.000	0.000	0.000	0.000
100	E	130	ASN	0	0.000	-0.014	99.734	-0.053	-0.053	0.000	0.000	0.000	0.000
101	E	131	SER	0	-0.034	-0.007	101.918	0.016	0.016	0.000	0.000	0.000	0.000
102	E	132	VAL	0	-0.040	-0.022	97.624	0.017	0.017	0.000	0.000	0.000	0.000
103	E	133	ASP	-1	-0.836	-0.886	97.904	-6.571	-6.571	0.000	0.000	0.000	0.000
104	E	134	MET	0	0.003	-0.008	94.089	-0.078	-0.078	0.000	0.000	0.000	0.000
105	E	135	SER	0	-0.058	-0.050	93.430	-0.085	-0.085	0.000	0.000	0.000	0.000
106	E	136	ALA	0	-0.055	-0.022	93.616	-0.049	-0.049	0.000	0.000	0.000	0.000
107	E	137	LEU	0	-0.045	-0.022	91.591	-0.004	-0.004	0.000	0.000	0.000	0.000
108	E	138	LYS	1	0.856	0.920	83.872	7.541	7.541	0.000	0.000	0.000	0.000
109	E	139	ASP	-1	-0.814	-0.894	86.263	-7.502	-7.502	0.000	0.000	0.000	0.000
110	E	140	PRO	0	-0.028	-0.015	87.852	0.079	0.079	0.000	0.000	0.000	0.000
111	E	141	GLN	0	0.043	0.025	89.835	-0.041	-0.041	0.000	0.000	0.000	0.000
112	E	142	THR	0	0.020	-0.002	92.277	0.085	0.085	0.000	0.000	0.000	0.000
113	E	143	ASP	-1	-0.733	-0.827	95.185	-6.544	-6.544	0.000	0.000	0.000	0.000
114	E	144	ALA	0	0.010	-0.001	97.107	-0.018	-0.018	0.000	0.000	0.000	0.000
115	E	145	ASP	-1	-0.913	-0.934	91.505	-7.012	-7.012	0.000	0.000	0.000	0.000
116	E	146	ARG	1	0.768	0.877	89.700	6.938	6.938	0.000	0.000	0.000	0.000
117	E	147	VAL	0	-0.034	-0.019	94.049	-0.024	-0.024	0.000	0.000	0.000	0.000
118	E	148	LYS	1	0.843	0.926	93.152	6.863	6.863	0.000	0.000	0.000	0.000
119	E	149	ASP	-1	-0.802	-0.906	98.515	-6.111	-6.111	0.000	0.000	0.000	0.000
120	E	150	PRO	0	-0.004	0.002	101.004	-0.043	-0.043	0.000	0.000	0.000	0.000
121	E	151	GLN	0	-0.016	-0.013	102.496	0.033	0.033	0.000	0.000	0.000	0.000
122	E	152	TRP	0	-0.028	-0.023	99.666	-0.013	-0.013	0.000	0.000	0.000	0.000
123	E	153	LEU	0	0.011	0.021	94.743	-0.046	-0.046	0.000	0.000	0.000	0.000
124	E	154	ILE	0	-0.007	-0.008	92.855	0.003	0.003	0.000	0.000	0.000	0.000
125	E	155	MET	0	0.016	0.018	90.517	-0.045	-0.045	0.000	0.000	0.000	0.000
126	E	156	LEU	0	-0.013	-0.006	84.294	0.014	0.014	0.000	0.000	0.000	0.000
127	E	157	GLY	0	-0.012	-0.012	88.024	0.018	0.018	0.000	0.000	0.000	0.000
128	E	158	ILE	0	-0.068	-0.059	81.935	-0.045	-0.045	0.000	0.000	0.000	0.000
129	E	159	CYS	-1	-0.827	-0.791	83.995	-7.568	-7.568	0.000	0.000	0.000	0.000
130	E	160	THR	0	0.012	-0.017	81.826	-0.139	-0.139	0.000	0.000	0.000	0.000
131	E	161	HIS	0	-0.050	-0.034	79.400	-0.153	-0.153	0.000	0.000	0.000	0.000
132	E	162	LEU	0	-0.012	-0.022	75.615	-0.122	-0.122	0.000	0.000	0.000	0.000
133	E	163	GLY	0	0.027	0.023	78.958	-0.033	-0.033	0.000	0.000	0.000	0.000
134	E	164	CYS	0	-0.102	-0.047	80.705	0.010	0.010	0.000	0.000	0.000	0.000
135	E	165	VAL	0	0.040	0.023	83.367	0.036	0.036	0.000	0.000	0.000	0.000
136	E	166	PRO	0	-0.058	-0.022	86.803	0.038	0.038	0.000	0.000	0.000	0.000
137	E	167	ILE	0	0.012	0.005	89.613	0.041	0.041	0.000	0.000	0.000	0.000
138	E	168	GLY	0	0.034	0.002	92.883	0.002	0.002	0.000	0.000	0.000	0.000
139	E	169	GLU	-1	-0.913	-0.945	95.841	-6.315	-6.315	0.000	0.000	0.000	0.000
140	E	170	ALA	0	-0.025	-0.003	95.472	0.041	0.041	0.000	0.000	0.000	0.000
141	E	171	GLY	0	-0.011	-0.001	95.282	-0.055	-0.055	0.000	0.000	0.000	0.000
142	E	172	ASP	-1	-0.858	-0.937	95.851	-6.665	-6.665	0.000	0.000	0.000	0.000
143	E	173	PHE	0	-0.035	-0.032	94.474	0.035	0.035	0.000	0.000	0.000	0.000
144	E	174	GLY	0	0.064	0.032	98.197	-0.003	-0.003	0.000	0.000	0.000	0.000
145	E	175	GLY	0	0.002	0.013	96.600	0.036	0.036	0.000	0.000	0.000	0.000
146	E	176	TRP	0	-0.027	-0.010	92.439	0.032	0.032	0.000	0.000	0.000	0.000
147	E	177	PHE	0	0.018	0.015	90.488	-0.046	-0.046	0.000	0.000	0.000	0.000
148	E	178	CYS	0	-0.027	-0.036	84.958	-0.023	-0.023	0.000	0.000	0.000	0.000
149	E	179	PRO	0	-0.013	-0.007	87.278	-0.027	-0.027	0.000	0.000	0.000	0.000
150	E	181	HIS	0	0.055	0.013	79.568	-0.023	-0.023	0.000	0.000	0.000	0.000
151	E	182	GLY	0	0.017	0.019	84.273	-0.004	-0.004	0.000	0.000	0.000	0.000
152	E	183	SER	0	-0.023	-0.025	85.027	0.030	0.030	0.000	0.000	0.000	0.000
153	E	184	HIS	0	-0.016	0.008	87.814	0.083	0.083	0.000	0.000	0.000	0.000
154	E	185	TYR	0	0.000	-0.091	85.756	-0.038	-0.038	0.000	0.000	0.000	0.000
155	E	186	ASP	-1	-0.702	-0.835	92.497	-6.666	-6.666	0.000	0.000	0.000	0.000
156	E	187	ILE	0	0.016	0.015	95.833	-0.052	-0.052	0.000	0.000	0.000	0.000
157	E	188	SER	0	-0.015	-0.038	96.003	0.017	0.017	0.000	0.000	0.000	0.000
158	E	189	GLY	0	0.005	0.001	92.901	-0.056	-0.056	0.000	0.000	0.000	0.000
159	E	190	ARG	1	0.786	0.880	91.092	6.591	6.591	0.000	0.000	0.000	0.000
160	E	191	ILE	0	-0.033	-0.010	86.587	0.065	0.065	0.000	0.000	0.000	0.000
161	E	192	ARG	1	0.809	0.906	89.802	6.729	6.729	0.000	0.000	0.000	0.000
162	E	193	LYS	1	0.855	0.915	89.803	6.877	6.877	0.000	0.000	0.000	0.000
163	E	194	GLY	0	0.056	0.037	86.696	-0.002	-0.002	0.000	0.000	0.000	0.000
164	E	195	PRO	0	-0.023	-0.017	81.292	0.003	0.003	0.000	0.000	0.000	0.000
165	E	196	ALA	0	0.016	0.013	82.138	-0.082	-0.082	0.000	0.000	0.000	0.000
166	E	197	PRO	0	-0.015	0.004	79.564	0.082	0.082	0.000	0.000	0.000	0.000
167	E	198	LEU	0	0.010	0.007	80.984	0.042	0.042	0.000	0.000	0.000	0.000
168	E	199	ASN	0	0.030	0.003	84.673	0.052	0.052	0.000	0.000	0.000	0.000
169	E	200	LEU	0	-0.046	-0.010	86.482	-0.072	-0.072	0.000	0.000	0.000	0.000
170	E	201	GLU	-1	-0.888	-0.947	82.838	-7.643	-7.643	0.000	0.000	0.000	0.000
171	E	202	ILE	0	0.011	0.011	86.782	0.060	0.060	0.000	0.000	0.000	0.000
172	E	203	PRO	0	-0.030	0.000	87.075	-0.062	-0.062	0.000	0.000	0.000	0.000
173	E	204	ALA	0	0.043	0.018	87.506	0.076	0.076	0.000	0.000	0.000	0.000
174	E	205	TYR	0	0.027	0.001	89.240	0.034	0.034	0.000	0.000	0.000	0.000
175	E	206	GLU	-1	-0.871	-0.928	92.734	-6.858	-6.858	0.000	0.000	0.000	0.000
176	E	207	PHE	0	-0.030	-0.020	95.770	-0.005	-0.005	0.000	0.000	0.000	0.000
177	E	208	ASP	-1	-0.924	-0.959	99.431	-6.355	-6.355	0.000	0.000	0.000	0.000
178	E	209	GLY	0	0.016	0.006	101.281	0.019	0.019	0.000	0.000	0.000	0.000
179	E	210	ASP	-1	-0.922	-0.950	104.523	-5.979	-5.979	0.000	0.000	0.000	0.000
180	E	211	LYS	1	0.814	0.883	99.095	6.434	6.434	0.000	0.000	0.000	0.000
181	E	212	VAL	0	0.011	0.014	95.685	0.003	0.003	0.000	0.000	0.000	0.000
182	E	213	ILE	0	-0.009	-0.001	93.578	-0.034	-0.034	0.000	0.000	0.000	0.000
183	E	214	VAL	0	-0.007	-0.021	89.473	-0.002	-0.002	0.000	0.000	0.000	0.000
184	E	215	GLY	-1	-0.842	-0.910	86.763	-7.332	-7.332	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:31:LYS)