FMO DATABASE

FMODB ID: 1Y3JZ

Calculation Name: 4RC5-A-Xray547

Preferred Name:

Target Type:

Ligand Name: hexadecan-1-ol | fe (ii) ion

Ligand 3-letter code: PL3 | FE2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4RC5

Chain ID: A

ChEMBL ID:

UniProt ID: Q54764

Base Structure: X-ray

Registration Date: 2025-10-04

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	221
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2836386.142361
FMO2-HF: Nuclear repulsion	2746082.956261
FMO2-HF: Total energy	-90303.186099
FMO2-MP2: Total energy	-90561.015408

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:11:ASP)

Summations of interaction energy for fragment #1(A:11:ASP)

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.
-58.888	-53.245	10.627	-7.291	-8.978	0.071

Interaction energy analysis for fragmet #1(A:11:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.051

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	13	GLN	0	0.007	0.003	1.899	-16.682	-14.461	9.259	-5.576	-5.903	0.050
4	A	14	SER	0	-0.007	0.018	2.696	-8.565	-5.631	1.333	-1.406	-2.861	0.019
5	A	15	GLU	-1	-0.824	-0.920	3.869	1.640	1.959	0.036	-0.254	-0.101	0.002
7	A	17	TYR	0	0.074	0.045	4.363	-2.188	-2.019	-0.001	-0.055	-0.113	0.000
6	A	16	SER	0	-0.058	-0.030	6.694	-0.568	-0.568	0.000	0.000	0.000	0.000
8	A	18	LYS	1	0.836	0.896	6.616	-7.116	-7.116	0.000	0.000	0.000	0.000
9	A	19	ASP	-1	-0.848	-0.885	9.241	-0.475	-0.475	0.000	0.000	0.000	0.000
10	A	20	ALA	0	0.064	0.057	9.301	-0.124	-0.124	0.000	0.000	0.000	0.000
11	A	21	TYR	0	-0.016	-0.019	9.376	0.459	0.459	0.000	0.000	0.000	0.000
12	A	22	SER	0	-0.070	-0.054	11.330	0.218	0.218	0.000	0.000	0.000	0.000
13	A	23	ARG	1	0.784	0.835	13.931	0.796	0.796	0.000	0.000	0.000	0.000
14	A	24	ILE	0	0.037	0.027	12.788	0.051	0.051	0.000	0.000	0.000	0.000
15	A	25	ASN	0	-0.041	-0.040	14.043	0.398	0.398	0.000	0.000	0.000	0.000
16	A	26	ALA	0	0.024	-0.001	15.803	0.124	0.124	0.000	0.000	0.000	0.000
17	A	27	ILE	0	-0.007	0.007	18.410	0.075	0.075	0.000	0.000	0.000	0.000
18	A	28	VAL	0	-0.006	0.005	16.520	0.046	0.046	0.000	0.000	0.000	0.000
19	A	29	ILE	0	-0.073	-0.047	18.745	0.140	0.140	0.000	0.000	0.000	0.000
20	A	30	GLU	-1	-0.883	-0.957	21.519	-0.237	-0.237	0.000	0.000	0.000	0.000
21	A	31	GLY	0	0.049	0.036	23.061	0.041	0.041	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.797	-0.898	22.253	-0.884	-0.884	0.000	0.000	0.000	0.000
23	A	33	GLN	0	-0.092	-0.066	25.125	0.063	0.063	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.800	-0.908	27.568	-0.456	-0.456	0.000	0.000	0.000	0.000
25	A	35	ALA	0	0.017	0.026	27.761	0.031	0.031	0.000	0.000	0.000	0.000
26	A	36	PHE	0	-0.078	-0.047	29.465	0.044	0.044	0.000	0.000	0.000	0.000
27	A	37	ASP	-1	-0.875	-0.934	31.308	-0.207	-0.207	0.000	0.000	0.000	0.000
28	A	38	ASN	0	-0.037	-0.025	30.980	0.058	0.058	0.000	0.000	0.000	0.000
29	A	39	TYR	0	-0.041	-0.061	30.215	0.038	0.038	0.000	0.000	0.000	0.000
30	A	40	ASN	0	-0.019	-0.009	35.029	0.022	0.022	0.000	0.000	0.000	0.000
31	A	41	ARG	1	0.844	0.896	37.266	0.257	0.257	0.000	0.000	0.000	0.000
32	A	42	LEU	0	0.041	0.007	35.701	0.012	0.012	0.000	0.000	0.000	0.000
33	A	43	ALA	0	-0.023	-0.010	39.131	0.010	0.010	0.000	0.000	0.000	0.000
34	A	44	GLU	-1	-0.991	-0.981	40.913	-0.179	-0.179	0.000	0.000	0.000	0.000
35	A	45	MET	0	-0.047	-0.008	42.017	0.011	0.011	0.000	0.000	0.000	0.000
36	A	46	LEU	0	0.015	0.025	40.882	0.003	0.003	0.000	0.000	0.000	0.000
37	A	47	PRO	0	-0.035	-0.028	44.236	0.000	0.000	0.000	0.000	0.000	0.000
38	A	48	ASP	-1	-0.894	-0.943	46.307	-0.252	-0.252	0.000	0.000	0.000	0.000
39	A	49	GLN	0	0.006	-0.002	41.229	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	50	ARG	1	0.907	0.979	41.211	0.204	0.204	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.870	-0.954	40.822	-0.237	-0.237	0.000	0.000	0.000	0.000
42	A	52	GLU	-1	-0.913	-0.949	37.483	-0.424	-0.424	0.000	0.000	0.000	0.000
43	A	53	LEU	0	0.013	0.028	36.711	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	54	HIS	0	-0.018	-0.026	35.950	0.005	0.005	0.000	0.000	0.000	0.000
45	A	55	LYS	1	0.747	0.869	35.543	0.377	0.377	0.000	0.000	0.000	0.000
46	A	56	LEU	0	0.058	0.029	32.265	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	57	ALA	0	0.062	0.045	31.095	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	58	LYS	1	0.850	0.911	31.009	0.252	0.252	0.000	0.000	0.000	0.000
49	A	59	MET	0	-0.073	-0.017	28.393	0.035	0.035	0.000	0.000	0.000	0.000
50	A	60	GLU	-1	-0.717	-0.867	26.520	-0.729	-0.729	0.000	0.000	0.000	0.000
51	A	61	GLN	0	-0.018	-0.015	26.176	0.032	0.032	0.000	0.000	0.000	0.000
52	A	62	ARG	1	0.757	0.861	24.058	0.688	0.688	0.000	0.000	0.000	0.000
53	A	63	HIS	1	0.800	0.882	22.582	0.810	0.810	0.000	0.000	0.000	0.000
54	A	64	MET	0	0.042	0.040	21.634	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	65	LYS	1	0.891	0.940	21.884	0.153	0.153	0.000	0.000	0.000	0.000
56	A	66	GLY	0	0.017	0.015	20.622	0.109	0.109	0.000	0.000	0.000	0.000
57	A	67	PHE	0	0.088	0.029	16.060	0.051	0.051	0.000	0.000	0.000	0.000
58	A	68	MET	0	-0.002	0.012	17.346	0.082	0.082	0.000	0.000	0.000	0.000
59	A	69	ALA	0	-0.055	-0.025	18.024	0.232	0.232	0.000	0.000	0.000	0.000
60	A	70	CYS	0	-0.049	-0.010	13.662	0.171	0.171	0.000	0.000	0.000	0.000
61	A	71	GLY	0	0.080	0.056	13.113	0.142	0.142	0.000	0.000	0.000	0.000
62	A	72	LYS	1	0.900	0.940	13.327	-0.626	-0.626	0.000	0.000	0.000	0.000
63	A	73	ASN	0	-0.046	-0.013	11.035	0.873	0.873	0.000	0.000	0.000	0.000
64	A	74	LEU	0	-0.017	0.003	7.416	0.772	0.772	0.000	0.000	0.000	0.000
65	A	75	SER	0	-0.068	-0.033	9.305	1.014	1.014	0.000	0.000	0.000	0.000
66	A	76	VAL	0	-0.011	0.008	10.348	0.408	0.408	0.000	0.000	0.000	0.000
67	A	77	THR	0	-0.085	-0.043	12.971	-0.270	-0.270	0.000	0.000	0.000	0.000
68	A	78	PRO	0	-0.006	0.004	16.496	0.013	0.013	0.000	0.000	0.000	0.000
69	A	79	ASP	-1	-0.843	-0.925	18.047	0.126	0.126	0.000	0.000	0.000	0.000
70	A	80	MET	0	-0.023	-0.026	19.949	-0.149	-0.149	0.000	0.000	0.000	0.000
71	A	81	GLY	0	-0.020	0.014	22.962	-0.052	-0.052	0.000	0.000	0.000	0.000
72	A	82	PHE	0	0.020	0.004	19.002	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	83	ALA	0	0.026	0.007	21.052	-0.065	-0.065	0.000	0.000	0.000	0.000
74	A	84	GLN	0	0.019	0.004	22.697	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	85	LYS	1	0.837	0.913	25.985	0.121	0.121	0.000	0.000	0.000	0.000
76	A	86	PHE	0	0.009	0.019	21.402	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	87	PHE	0	0.037	0.025	22.929	-0.072	-0.072	0.000	0.000	0.000	0.000
78	A	88	GLU	-1	-0.938	-0.959	27.392	-0.250	-0.250	0.000	0.000	0.000	0.000
79	A	89	ARG	1	0.935	0.952	30.425	0.491	0.491	0.000	0.000	0.000	0.000
80	A	90	LEU	0	0.016	0.011	28.699	0.014	0.014	0.000	0.000	0.000	0.000
81	A	91	HIS	0	-0.001	0.003	30.824	0.071	0.071	0.000	0.000	0.000	0.000
82	A	92	GLU	-1	-0.838	-0.933	32.611	-0.226	-0.226	0.000	0.000	0.000	0.000
83	A	93	ASN	0	-0.065	-0.028	35.002	0.049	0.049	0.000	0.000	0.000	0.000
84	A	94	PHE	0	0.021	0.013	34.410	0.017	0.017	0.000	0.000	0.000	0.000
85	A	95	LYS	1	0.809	0.895	35.566	0.273	0.273	0.000	0.000	0.000	0.000
86	A	96	ALA	0	-0.027	0.001	38.532	0.023	0.023	0.000	0.000	0.000	0.000
87	A	97	ALA	0	0.031	0.017	39.327	0.016	0.016	0.000	0.000	0.000	0.000
88	A	98	ALA	0	0.050	-0.001	39.549	0.014	0.014	0.000	0.000	0.000	0.000
89	A	99	ALA	0	-0.070	-0.018	41.571	0.021	0.021	0.000	0.000	0.000	0.000
90	A	100	GLU	-1	-0.918	-0.961	44.059	-0.281	-0.281	0.000	0.000	0.000	0.000
91	A	101	GLY	0	-0.019	-0.002	45.197	0.003	0.003	0.000	0.000	0.000	0.000
92	A	102	LYS	1	0.823	0.921	42.977	0.307	0.307	0.000	0.000	0.000	0.000
93	A	103	VAL	0	0.075	0.009	41.622	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	104	VAL	0	0.007	0.019	40.418	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	105	THR	0	-0.026	-0.046	38.545	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	106	CYS	0	-0.064	-0.012	37.013	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	107	LEU	0	0.016	0.009	35.666	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	108	LEU	0	0.003	0.016	34.857	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	109	ILE	0	-0.017	-0.003	32.117	-0.053	-0.053	0.000	0.000	0.000	0.000
100	A	110	GLN	0	0.033	0.012	28.432	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	111	SER	0	-0.051	-0.044	30.488	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	112	LEU	0	0.012	-0.001	31.593	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	113	ILE	0	0.002	0.003	29.331	-0.077	-0.077	0.000	0.000	0.000	0.000
104	A	114	ILE	0	0.016	0.008	26.077	-0.092	-0.092	0.000	0.000	0.000	0.000
105	A	115	GLU	-1	-0.744	-0.843	25.672	-0.919	-0.919	0.000	0.000	0.000	0.000
106	A	116	CYS	0	-0.065	-0.027	25.303	-0.095	-0.095	0.000	0.000	0.000	0.000
107	A	117	PHE	0	-0.009	0.000	20.864	-0.137	-0.137	0.000	0.000	0.000	0.000
108	A	118	ALA	0	0.020	0.024	21.241	-0.191	-0.191	0.000	0.000	0.000	0.000
109	A	119	ILE	0	0.030	0.007	20.428	-0.198	-0.198	0.000	0.000	0.000	0.000
110	A	120	ALA	0	-0.008	0.007	20.633	-0.177	-0.177	0.000	0.000	0.000	0.000
111	A	121	ALA	0	0.019	0.003	17.344	-0.289	-0.289	0.000	0.000	0.000	0.000
112	A	122	TYR	0	-0.041	-0.046	15.885	-0.494	-0.494	0.000	0.000	0.000	0.000
113	A	123	ASN	0	-0.057	-0.049	16.034	-0.277	-0.277	0.000	0.000	0.000	0.000
114	A	124	ILE	0	0.006	0.017	13.670	-0.334	-0.334	0.000	0.000	0.000	0.000
115	A	125	TYR	0	0.041	0.008	9.094	-0.805	-0.805	0.000	0.000	0.000	0.000
116	A	126	ILE	0	-0.030	-0.012	11.269	-0.745	-0.745	0.000	0.000	0.000	0.000
117	A	127	PRO	0	-0.049	-0.027	12.035	-0.215	-0.215	0.000	0.000	0.000	0.000
118	A	128	VAL	0	-0.029	-0.009	7.325	-0.612	-0.612	0.000	0.000	0.000	0.000
119	A	129	ALA	0	0.004	0.024	6.689	-2.427	-2.427	0.000	0.000	0.000	0.000
120	A	130	ASP	-1	-0.802	-0.910	7.448	-2.020	-2.020	0.000	0.000	0.000	0.000
121	A	131	ALA	0	-0.005	-0.023	8.516	0.591	0.591	0.000	0.000	0.000	0.000
122	A	132	PHE	0	-0.051	-0.015	11.780	0.282	0.282	0.000	0.000	0.000	0.000
123	A	133	ALA	0	0.064	0.003	11.168	0.035	0.035	0.000	0.000	0.000	0.000
124	A	134	ARG	1	0.850	0.959	9.460	5.037	5.037	0.000	0.000	0.000	0.000
125	A	135	LYS	1	0.938	0.985	13.547	1.367	1.367	0.000	0.000	0.000	0.000
126	A	136	ILE	0	-0.055	-0.027	16.396	0.179	0.179	0.000	0.000	0.000	0.000
127	A	137	THR	0	0.009	-0.015	14.889	0.065	0.065	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.916	-0.973	16.915	-1.709	-1.709	0.000	0.000	0.000	0.000
129	A	139	GLY	0	-0.080	-0.032	19.199	0.145	0.145	0.000	0.000	0.000	0.000
130	A	140	VAL	0	-0.037	-0.017	19.737	0.147	0.147	0.000	0.000	0.000	0.000
131	A	141	VAL	0	0.064	0.042	19.372	0.099	0.099	0.000	0.000	0.000	0.000
132	A	142	ARG	1	0.761	0.876	22.401	0.893	0.893	0.000	0.000	0.000	0.000
133	A	143	ASP	-1	-0.761	-0.854	25.369	-0.669	-0.669	0.000	0.000	0.000	0.000
134	A	144	GLU	-1	-0.743	-0.886	22.549	-1.284	-1.284	0.000	0.000	0.000	0.000
135	A	145	TYR	0	-0.003	0.005	23.054	0.029	0.029	0.000	0.000	0.000	0.000
136	A	146	LEU	0	-0.064	-0.026	28.509	0.056	0.056	0.000	0.000	0.000	0.000
137	A	147	HIS	0	-0.042	-0.013	28.675	0.090	0.090	0.000	0.000	0.000	0.000
138	A	148	ARG	1	0.946	0.969	28.284	1.003	1.003	0.000	0.000	0.000	0.000
139	A	149	ASN	0	-0.023	-0.005	31.451	0.004	0.004	0.000	0.000	0.000	0.000
140	A	150	PHE	0	0.043	0.019	34.080	0.045	0.045	0.000	0.000	0.000	0.000
141	A	151	GLY	0	0.050	0.020	34.723	0.035	0.035	0.000	0.000	0.000	0.000
142	A	152	GLU	-1	-0.832	-0.932	33.086	-0.759	-0.759	0.000	0.000	0.000	0.000
143	A	153	GLU	-1	-0.989	-0.989	37.021	-0.445	-0.445	0.000	0.000	0.000	0.000
144	A	154	TRP	0	0.001	-0.010	39.480	0.024	0.024	0.000	0.000	0.000	0.000
145	A	155	LEU	0	0.014	-0.005	37.398	0.028	0.028	0.000	0.000	0.000	0.000
146	A	156	LYS	1	0.846	0.932	40.989	0.555	0.555	0.000	0.000	0.000	0.000
147	A	157	ALA	0	-0.064	-0.029	42.639	0.020	0.020	0.000	0.000	0.000	0.000
148	A	158	ASN	0	-0.056	-0.026	44.462	0.041	0.041	0.000	0.000	0.000	0.000
149	A	159	PHE	0	0.043	0.044	41.928	0.011	0.011	0.000	0.000	0.000	0.000
150	A	160	ASP	-1	-0.927	-0.975	45.502	-0.371	-0.371	0.000	0.000	0.000	0.000
151	A	161	ALA	0	-0.077	-0.041	48.753	0.007	0.007	0.000	0.000	0.000	0.000
152	A	162	SER	0	0.010	-0.009	43.271	0.006	0.006	0.000	0.000	0.000	0.000
153	A	163	LYS	1	0.835	0.920	43.960	0.438	0.438	0.000	0.000	0.000	0.000
154	A	164	ALA	0	0.027	0.002	44.097	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	165	GLU	-1	-0.826	-0.888	42.774	-0.369	-0.369	0.000	0.000	0.000	0.000
156	A	166	LEU	0	0.024	0.006	38.881	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	167	GLU	-1	-0.903	-0.965	39.670	-0.485	-0.485	0.000	0.000	0.000	0.000
158	A	168	GLU	-1	-0.884	-0.938	40.539	-0.428	-0.428	0.000	0.000	0.000	0.000
159	A	169	ALA	0	-0.001	0.005	38.548	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	170	ASN	0	0.041	0.027	35.295	-0.058	-0.058	0.000	0.000	0.000	0.000
161	A	171	ARG	1	0.862	0.943	35.797	0.416	0.416	0.000	0.000	0.000	0.000
162	A	172	GLN	0	-0.063	-0.045	37.010	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	173	ASN	0	-0.016	-0.018	33.417	0.008	0.008	0.000	0.000	0.000	0.000
164	A	174	LEU	0	-0.001	0.018	30.227	-0.041	-0.041	0.000	0.000	0.000	0.000
165	A	175	PRO	0	-0.010	-0.015	30.348	-0.065	-0.065	0.000	0.000	0.000	0.000
166	A	176	LEU	0	-0.035	-0.004	29.835	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	177	VAL	0	0.077	0.028	25.546	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	178	TRP	0	0.022	0.016	25.464	-0.136	-0.136	0.000	0.000	0.000	0.000
169	A	179	LEU	0	-0.064	-0.017	25.428	-0.069	-0.069	0.000	0.000	0.000	0.000
170	A	180	MET	0	0.020	0.021	23.582	-0.060	-0.060	0.000	0.000	0.000	0.000
171	A	181	LEU	0	-0.010	-0.008	20.440	-0.151	-0.151	0.000	0.000	0.000	0.000
172	A	182	ASN	0	-0.013	-0.020	20.296	-0.312	-0.312	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.959	-0.974	20.151	-0.944	-0.944	0.000	0.000	0.000	0.000
174	A	184	VAL	0	-0.012	-0.002	16.650	-0.038	-0.038	0.000	0.000	0.000	0.000
175	A	185	ALA	0	-0.037	-0.007	15.613	-0.394	-0.394	0.000	0.000	0.000	0.000
176	A	186	ASP	-1	-0.867	-0.939	14.170	-2.637	-2.637	0.000	0.000	0.000	0.000
177	A	187	ASP	-1	-0.778	-0.871	12.018	-2.261	-2.261	0.000	0.000	0.000	0.000
178	A	188	ALA	0	-0.006	-0.015	10.870	-0.878	-0.878	0.000	0.000	0.000	0.000
179	A	189	ARG	1	0.831	0.916	10.696	2.107	2.107	0.000	0.000	0.000	0.000
180	A	190	GLU	-1	-0.891	-0.922	7.401	-7.256	-7.256	0.000	0.000	0.000	0.000
181	A	191	LEU	0	-0.086	-0.050	5.913	-4.131	-4.131	0.000	0.000	0.000	0.000
182	A	192	GLY	0	-0.046	-0.016	7.629	-0.955	-0.955	0.000	0.000	0.000	0.000
183	A	193	MET	0	-0.069	-0.026	8.281	1.135	1.135	0.000	0.000	0.000	0.000
184	A	194	GLU	-1	-0.793	-0.892	11.947	-3.101	-3.101	0.000	0.000	0.000	0.000
185	A	195	ARG	1	0.940	0.962	14.769	2.031	2.031	0.000	0.000	0.000	0.000
186	A	196	GLU	-1	-0.992	-0.995	17.850	-1.910	-1.910	0.000	0.000	0.000	0.000
187	A	197	SER	0	0.072	0.022	17.531	0.056	0.056	0.000	0.000	0.000	0.000
188	A	198	LEU	0	0.005	0.012	17.113	0.154	0.154	0.000	0.000	0.000	0.000
189	A	199	VAL	0	-0.037	-0.019	19.556	0.224	0.224	0.000	0.000	0.000	0.000
190	A	200	GLU	-1	-0.945	-0.971	22.684	-1.699	-1.699	0.000	0.000	0.000	0.000
191	A	201	ASP	-1	-0.870	-0.942	20.338	-2.010	-2.010	0.000	0.000	0.000	0.000
192	A	202	PHE	0	-0.041	-0.019	23.350	0.142	0.142	0.000	0.000	0.000	0.000
193	A	203	MET	0	-0.053	-0.030	24.834	0.136	0.136	0.000	0.000	0.000	0.000
194	A	204	ILE	0	-0.022	0.000	25.599	0.110	0.110	0.000	0.000	0.000	0.000
195	A	205	ALA	0	0.022	0.016	26.180	0.095	0.095	0.000	0.000	0.000	0.000
196	A	206	TYR	0	-0.013	-0.037	28.168	0.107	0.107	0.000	0.000	0.000	0.000
197	A	207	GLY	0	0.005	-0.007	30.368	0.079	0.079	0.000	0.000	0.000	0.000
198	A	208	GLU	-1	-0.936	-0.974	30.328	-0.992	-0.992	0.000	0.000	0.000	0.000
199	A	209	ALA	0	0.007	0.015	32.077	0.062	0.062	0.000	0.000	0.000	0.000
200	A	210	LEU	0	-0.044	-0.032	33.922	0.070	0.070	0.000	0.000	0.000	0.000
201	A	211	GLU	-1	-0.964	-0.990	36.293	-0.666	-0.666	0.000	0.000	0.000	0.000
202	A	212	ASN	0	-0.068	-0.031	34.644	0.063	0.063	0.000	0.000	0.000	0.000
203	A	213	ILE	0	-0.053	-0.022	37.722	0.043	0.043	0.000	0.000	0.000	0.000
204	A	214	GLY	0	0.014	0.020	40.267	0.035	0.035	0.000	0.000	0.000	0.000
205	A	215	PHE	0	-0.066	-0.023	39.310	0.027	0.027	0.000	0.000	0.000	0.000
206	A	216	THR	0	-0.006	-0.028	41.336	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	217	THR	0	0.083	0.031	39.480	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	218	ARG	1	0.910	0.937	40.069	0.473	0.473	0.000	0.000	0.000	0.000
209	A	219	GLU	-1	-0.825	-0.867	41.651	-0.477	-0.477	0.000	0.000	0.000	0.000
210	A	220	ILE	0	0.120	0.067	35.630	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	221	MET	0	-0.006	0.004	35.407	-0.039	-0.039	0.000	0.000	0.000	0.000
212	A	222	ARG	1	0.896	0.957	37.019	0.489	0.489	0.000	0.000	0.000	0.000
213	A	223	MET	0	-0.025	-0.010	36.679	0.006	0.006	0.000	0.000	0.000	0.000
214	A	224	SER	0	0.068	0.022	32.695	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	225	ALA	0	-0.041	-0.018	33.112	-0.033	-0.033	0.000	0.000	0.000	0.000
216	A	226	TYR	0	-0.045	-0.034	34.831	0.021	0.021	0.000	0.000	0.000	0.000
217	A	227	GLY	0	0.040	0.027	31.397	0.018	0.018	0.000	0.000	0.000	0.000
218	A	228	LEU	0	-0.009	-0.017	29.963	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	229	ALA	0	-0.058	-0.032	30.782	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	230	ALA	0	-0.054	-0.021	30.541	0.050	0.050	0.000	0.000	0.000	0.000
221	A	231	VAL	-1	-0.973	-0.969	26.288	-0.848	-0.848	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:11:ASP)