FMO DATABASE

FMODB ID: JRLQ9

Calculation Name: 3D19-A-Xray549

Preferred Name:

Target Type:

Ligand Name: fe (iii) ion | magnesium ion

Ligand 3-letter code: FE | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3D19

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	264
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3885071.244064
FMO2-HF: Nuclear repulsion	3776499.798231
FMO2-HF: Total energy	-108571.445833
FMO2-MP2: Total energy	-108889.418836

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.
-92.117	-88.017	23.955	-14.106	-13.949	-0.045

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 : -0.062 / q_NPA : -0.058

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	GLY	0	0.062	0.024	1.931	-14.246	-11.437	6.314	-4.920	-4.202	0.053
4	A	14	VAL	0	-0.083	-0.030	3.612	-3.691	-3.401	0.005	0.109	-0.404	0.003
5	A	15	THR	0	0.002	-0.004	3.872	-3.505	-3.205	0.001	-0.159	-0.142	0.001
6	A	16	SER	0	-0.031	-0.026	4.869	-1.651	-1.452	-0.001	-0.007	-0.191	0.000
255	A	265	GLU	-1	-0.758	-0.864	2.047	-44.327	-42.272	9.699	-6.857	-4.897	-0.083
259	A	269	MET	0	-0.071	-0.029	2.768	-5.831	-7.454	7.938	-2.267	-4.049	-0.019
263	A	273	HIS	1	0.738	0.866	4.819	-8.617	-8.547	-0.001	-0.005	-0.064	0.000
7	A	17	VAL	0	0.041	0.007	5.985	-3.746	-3.746	0.000	0.000	0.000	0.000
8	A	18	MET	0	-0.027	0.001	8.231	-2.469	-2.469	0.000	0.000	0.000	0.000
9	A	19	PHE	0	0.015	0.008	10.548	0.168	0.168	0.000	0.000	0.000	0.000
10	A	20	VAL	0	0.042	0.040	13.039	-0.078	-0.078	0.000	0.000	0.000	0.000
11	A	21	GLU	-1	-0.792	-0.869	6.594	14.038	14.038	0.000	0.000	0.000	0.000
12	A	22	ARG	1	0.854	0.918	7.620	-7.322	-7.322	0.000	0.000	0.000	0.000
13	A	23	SER	0	0.005	-0.019	9.406	-1.011	-1.011	0.000	0.000	0.000	0.000
14	A	24	LEU	0	-0.032	-0.005	11.730	-0.635	-0.635	0.000	0.000	0.000	0.000
15	A	25	ASN	0	0.015	0.018	6.533	-1.547	-1.547	0.000	0.000	0.000	0.000
16	A	26	GLU	-1	-0.720	-0.844	9.624	2.169	2.169	0.000	0.000	0.000	0.000
17	A	27	ILE	0	-0.014	-0.010	11.920	-0.755	-0.755	0.000	0.000	0.000	0.000
18	A	28	ARG	1	0.849	0.937	11.691	-2.137	-2.137	0.000	0.000	0.000	0.000
19	A	29	PHE	0	0.004	0.014	11.604	-0.491	-0.491	0.000	0.000	0.000	0.000
20	A	30	TRP	0	0.024	-0.013	13.058	-0.596	-0.596	0.000	0.000	0.000	0.000
21	A	31	SER	0	-0.051	-0.035	16.520	-0.192	-0.192	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.935	0.970	16.657	0.954	0.954	0.000	0.000	0.000	0.000
23	A	33	ILE	0	-0.047	-0.013	15.993	-0.120	-0.120	0.000	0.000	0.000	0.000
24	A	34	MET	0	0.011	0.013	19.202	-0.075	-0.075	0.000	0.000	0.000	0.000
25	A	35	LYS	1	0.853	0.924	21.729	0.248	0.248	0.000	0.000	0.000	0.000
26	A	36	GLU	-1	-0.767	-0.852	19.566	-0.946	-0.946	0.000	0.000	0.000	0.000
27	A	37	HIS	0	0.016	0.002	21.291	0.068	0.068	0.000	0.000	0.000	0.000
28	A	38	SER	0	-0.039	-0.022	25.079	0.017	0.017	0.000	0.000	0.000	0.000
29	A	39	PHE	0	-0.037	-0.014	26.424	0.009	0.009	0.000	0.000	0.000	0.000
30	A	40	PHE	0	0.002	-0.016	22.586	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	41	LEU	0	0.010	0.004	28.242	0.010	0.010	0.000	0.000	0.000	0.000
32	A	42	ARG	1	0.937	0.982	30.726	0.220	0.220	0.000	0.000	0.000	0.000
33	A	43	LEU	0	-0.061	-0.028	29.755	0.004	0.004	0.000	0.000	0.000	0.000
34	A	44	GLY	0	0.027	0.029	33.008	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	45	PHE	0	-0.057	-0.035	33.726	0.021	0.021	0.000	0.000	0.000	0.000
36	A	46	ARG	1	0.858	0.910	37.391	0.084	0.084	0.000	0.000	0.000	0.000
37	A	47	CYS	0	-0.019	-0.023	41.027	0.008	0.008	0.000	0.000	0.000	0.000
38	A	48	GLU	-1	-0.892	-0.944	42.680	-0.102	-0.102	0.000	0.000	0.000	0.000
39	A	49	ASP	-1	-0.794	-0.860	40.327	-0.077	-0.077	0.000	0.000	0.000	0.000
40	A	50	THR	0	-0.009	-0.029	40.278	0.009	0.009	0.000	0.000	0.000	0.000
41	A	51	GLN	0	0.038	0.023	40.249	0.018	0.018	0.000	0.000	0.000	0.000
42	A	52	LEU	0	0.015	0.009	36.776	0.019	0.019	0.000	0.000	0.000	0.000
43	A	53	ILE	0	0.011	0.002	35.746	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	54	GLU	-1	-0.946	-0.978	35.692	0.011	0.011	0.000	0.000	0.000	0.000
45	A	55	GLU	-1	-0.781	-0.866	34.066	0.139	0.139	0.000	0.000	0.000	0.000
46	A	56	ALA	0	-0.010	-0.008	31.722	0.024	0.024	0.000	0.000	0.000	0.000
47	A	57	ASN	0	-0.010	-0.012	30.951	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	58	GLN	0	-0.007	0.000	31.782	0.018	0.018	0.000	0.000	0.000	0.000
49	A	59	PHE	0	0.005	-0.004	28.039	0.046	0.046	0.000	0.000	0.000	0.000
50	A	60	TYR	0	-0.052	-0.026	26.264	0.009	0.009	0.000	0.000	0.000	0.000
51	A	61	ARG	1	0.845	0.902	26.790	0.045	0.045	0.000	0.000	0.000	0.000
52	A	62	LEU	0	-0.006	0.009	26.182	0.034	0.034	0.000	0.000	0.000	0.000
53	A	63	PHE	0	0.014	-0.018	21.766	0.082	0.082	0.000	0.000	0.000	0.000
54	A	64	GLU	-1	-0.790	-0.884	22.446	-0.061	-0.061	0.000	0.000	0.000	0.000
55	A	65	HIS	0	-0.015	0.000	23.622	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	66	ILE	0	0.012	0.006	19.816	0.070	0.070	0.000	0.000	0.000	0.000
57	A	67	GLU	-1	-0.778	-0.874	18.257	-0.073	-0.073	0.000	0.000	0.000	0.000
58	A	68	GLN	0	-0.029	-0.007	18.877	0.097	0.097	0.000	0.000	0.000	0.000
59	A	69	ILE	0	0.030	0.019	20.645	0.061	0.061	0.000	0.000	0.000	0.000
60	A	70	ALA	0	0.026	0.020	15.931	0.139	0.139	0.000	0.000	0.000	0.000
61	A	71	HIS	0	-0.070	-0.039	15.184	0.186	0.186	0.000	0.000	0.000	0.000
62	A	72	SER	0	-0.072	-0.029	17.263	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	73	TYR	0	0.017	0.012	17.255	0.051	0.051	0.000	0.000	0.000	0.000
64	A	74	THR	0	0.023	-0.008	14.880	0.105	0.105	0.000	0.000	0.000	0.000
65	A	75	ASN	0	0.005	-0.029	9.311	-0.447	-0.447	0.000	0.000	0.000	0.000
66	A	76	GLU	-1	-0.946	-0.958	13.759	2.030	2.030	0.000	0.000	0.000	0.000
67	A	77	THR	0	-0.070	-0.024	17.091	-0.341	-0.341	0.000	0.000	0.000	0.000
68	A	78	ASP	-1	-0.815	-0.918	18.431	1.869	1.869	0.000	0.000	0.000	0.000
69	A	79	PRO	0	0.030	0.003	18.100	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	80	GLU	-1	-0.875	-0.947	19.715	1.661	1.661	0.000	0.000	0.000	0.000
71	A	81	GLN	0	0.000	0.007	22.240	-0.162	-0.162	0.000	0.000	0.000	0.000
72	A	82	ILE	0	-0.031	-0.011	16.100	-0.083	-0.083	0.000	0.000	0.000	0.000
73	A	83	LYS	1	0.932	0.986	19.480	-1.854	-1.854	0.000	0.000	0.000	0.000
74	A	84	ARG	1	0.882	0.952	21.240	-1.323	-1.323	0.000	0.000	0.000	0.000
75	A	85	PHE	0	0.052	0.027	17.897	-0.067	-0.067	0.000	0.000	0.000	0.000
76	A	86	ASN	0	0.009	-0.020	16.525	-0.149	-0.149	0.000	0.000	0.000	0.000
77	A	87	ALA	0	0.004	-0.001	20.069	-0.082	-0.082	0.000	0.000	0.000	0.000
78	A	88	GLU	-1	-0.931	-0.968	23.619	0.875	0.875	0.000	0.000	0.000	0.000
79	A	89	VAL	0	0.005	-0.004	19.368	-0.142	-0.142	0.000	0.000	0.000	0.000
80	A	90	GLN	0	0.003	0.012	21.910	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	91	GLN	0	-0.030	-0.011	22.985	-0.070	-0.070	0.000	0.000	0.000	0.000
82	A	92	ALA	0	0.012	0.009	24.129	-0.093	-0.093	0.000	0.000	0.000	0.000
83	A	93	ALA	0	-0.007	-0.008	21.934	-0.108	-0.108	0.000	0.000	0.000	0.000
84	A	94	THR	0	-0.028	-0.034	24.029	-0.078	-0.078	0.000	0.000	0.000	0.000
85	A	95	ASN	0	0.001	0.007	27.063	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	96	ILE	0	0.002	0.004	24.876	-0.063	-0.063	0.000	0.000	0.000	0.000
87	A	97	TRP	0	-0.016	-0.003	26.193	-0.072	-0.072	0.000	0.000	0.000	0.000
88	A	98	GLY	0	0.026	0.011	28.111	-0.047	-0.047	0.000	0.000	0.000	0.000
89	A	99	PHE	0	-0.031	-0.006	30.453	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	100	LYS	1	0.827	0.908	24.426	-0.109	-0.109	0.000	0.000	0.000	0.000
91	A	101	ARG	1	0.866	0.912	28.966	-0.164	-0.164	0.000	0.000	0.000	0.000
92	A	102	LYS	1	0.839	0.901	33.112	-0.144	-0.144	0.000	0.000	0.000	0.000
93	A	103	ILE	0	0.009	0.004	32.195	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	104	LEU	0	-0.008	-0.005	32.009	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	105	GLY	0	0.035	0.020	35.052	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	106	LEU	0	0.007	0.017	38.340	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	107	ILE	0	-0.021	-0.002	35.245	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	108	LEU	0	-0.010	-0.012	35.960	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	109	THR	0	-0.046	-0.026	39.901	0.002	0.002	0.000	0.000	0.000	0.000
100	A	110	CYS	0	-0.027	-0.020	42.478	0.004	0.004	0.000	0.000	0.000	0.000
101	A	111	LYS	1	0.868	0.930	43.205	0.018	0.018	0.000	0.000	0.000	0.000
102	A	112	LEU	0	-0.001	0.015	39.161	0.004	0.004	0.000	0.000	0.000	0.000
103	A	113	PRO	0	0.011	-0.007	42.155	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	114	GLY	0	0.043	0.021	43.051	0.005	0.005	0.000	0.000	0.000	0.000
105	A	115	GLN	0	-0.015	0.001	36.501	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	116	ASN	0	-0.022	-0.019	35.729	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	117	ASN	0	-0.041	-0.007	32.067	-0.061	-0.061	0.000	0.000	0.000	0.000
108	A	118	PHE	0	0.063	0.032	30.588	0.035	0.035	0.000	0.000	0.000	0.000
109	A	119	PRO	0	0.036	0.004	31.796	0.006	0.006	0.000	0.000	0.000	0.000
110	A	120	LEU	0	0.020	0.016	28.147	0.036	0.036	0.000	0.000	0.000	0.000
111	A	121	LEU	0	0.039	0.030	26.740	0.004	0.004	0.000	0.000	0.000	0.000
112	A	122	VAL	0	0.021	0.011	27.289	0.021	0.021	0.000	0.000	0.000	0.000
113	A	123	ASP	-1	-0.800	-0.876	28.343	0.028	0.028	0.000	0.000	0.000	0.000
114	A	124	HIS	0	-0.021	-0.004	21.404	0.053	0.053	0.000	0.000	0.000	0.000
115	A	125	THR	0	-0.007	-0.015	23.458	0.067	0.067	0.000	0.000	0.000	0.000
116	A	126	SER	0	-0.069	-0.022	24.072	0.097	0.097	0.000	0.000	0.000	0.000
117	A	127	ARG	1	0.804	0.865	22.878	0.247	0.247	0.000	0.000	0.000	0.000
118	A	128	GLU	0	0.035	-0.005	19.064	0.136	0.136	0.000	0.000	0.000	0.000
119	A	129	ALA	0	-0.003	0.002	19.893	0.126	0.126	0.000	0.000	0.000	0.000
120	A	130	ASP	-1	-0.787	-0.901	21.846	0.804	0.804	0.000	0.000	0.000	0.000
121	A	131	TYR	0	-0.097	-0.061	13.267	0.200	0.200	0.000	0.000	0.000	0.000
122	A	132	PHE	0	0.032	0.018	16.193	0.198	0.198	0.000	0.000	0.000	0.000
123	A	133	ARG	1	0.859	0.916	18.269	-0.558	-0.558	0.000	0.000	0.000	0.000
124	A	134	LYS	1	0.848	0.912	20.166	-0.753	-0.753	0.000	0.000	0.000	0.000
125	A	135	ARG	1	0.792	0.896	12.266	-2.527	-2.527	0.000	0.000	0.000	0.000
126	A	136	LEU	0	0.013	0.005	16.262	0.345	0.345	0.000	0.000	0.000	0.000
127	A	137	ILE	0	-0.024	-0.001	18.165	0.082	0.082	0.000	0.000	0.000	0.000
128	A	138	GLN	0	-0.035	-0.022	16.029	0.206	0.206	0.000	0.000	0.000	0.000
129	A	139	LEU	0	-0.007	0.009	12.375	0.228	0.228	0.000	0.000	0.000	0.000
130	A	140	ASN	0	-0.016	-0.024	16.439	0.219	0.219	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.925	-0.959	19.978	1.342	1.342	0.000	0.000	0.000	0.000
132	A	142	GLY	0	-0.003	0.014	17.688	-0.067	-0.067	0.000	0.000	0.000	0.000
133	A	143	LYS	1	0.807	0.889	18.422	-1.546	-1.546	0.000	0.000	0.000	0.000
134	A	144	LEU	0	0.016	-0.001	11.507	-0.179	-0.179	0.000	0.000	0.000	0.000
135	A	145	ASP	-1	-0.813	-0.874	15.064	1.759	1.759	0.000	0.000	0.000	0.000
136	A	146	ALA	0	0.044	0.022	14.282	0.499	0.499	0.000	0.000	0.000	0.000
137	A	147	LEU	0	0.044	0.022	10.941	-0.141	-0.141	0.000	0.000	0.000	0.000
138	A	148	PRO	0	0.064	0.025	14.163	-0.265	-0.265	0.000	0.000	0.000	0.000
139	A	149	ASP	-1	-0.823	-0.890	17.659	0.904	0.904	0.000	0.000	0.000	0.000
140	A	150	ALA	0	-0.048	-0.018	12.907	-0.210	-0.210	0.000	0.000	0.000	0.000
141	A	151	ILE	0	0.045	0.023	13.471	-0.258	-0.258	0.000	0.000	0.000	0.000
142	A	152	ILE	0	0.060	0.037	15.006	-0.314	-0.314	0.000	0.000	0.000	0.000
143	A	153	LYS	1	0.825	0.890	17.567	-1.629	-1.629	0.000	0.000	0.000	0.000
144	A	154	GLU	-1	-0.751	-0.834	12.549	1.483	1.483	0.000	0.000	0.000	0.000
145	A	155	ASN	0	-0.020	-0.012	13.760	-0.634	-0.634	0.000	0.000	0.000	0.000
146	A	156	VAL	0	0.053	0.027	16.524	-0.164	-0.164	0.000	0.000	0.000	0.000
147	A	157	PHE	0	-0.066	-0.030	16.262	-0.057	-0.057	0.000	0.000	0.000	0.000
148	A	158	PHE	0	0.001	-0.022	12.924	-0.171	-0.171	0.000	0.000	0.000	0.000
149	A	159	LEU	0	0.001	0.018	17.024	-0.216	-0.216	0.000	0.000	0.000	0.000
150	A	160	ARG	1	1.005	1.003	19.296	0.082	0.082	0.000	0.000	0.000	0.000
151	A	161	ILE	0	-0.088	-0.025	17.788	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	162	MET	0	-0.002	0.011	15.682	-0.205	-0.205	0.000	0.000	0.000	0.000
153	A	163	ALA	0	0.064	0.033	19.657	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	164	ASP	-1	-0.817	-0.891	23.272	-0.335	-0.335	0.000	0.000	0.000	0.000
155	A	165	HIS	0	-0.001	-0.002	17.942	-0.164	-0.164	0.000	0.000	0.000	0.000
156	A	166	ALA	0	0.012	0.022	22.748	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	167	LYS	1	0.839	0.903	24.172	0.626	0.626	0.000	0.000	0.000	0.000
158	A	168	PHE	0	-0.018	-0.016	24.308	0.041	0.041	0.000	0.000	0.000	0.000
159	A	169	ILE	0	0.004	0.000	21.764	0.019	0.019	0.000	0.000	0.000	0.000
160	A	170	GLY	0	0.025	0.000	26.407	0.019	0.019	0.000	0.000	0.000	0.000
161	A	171	HIS	0	-0.097	-0.046	29.437	0.087	0.087	0.000	0.000	0.000	0.000
162	A	172	LEU	0	-0.006	-0.001	28.118	0.041	0.041	0.000	0.000	0.000	0.000
163	A	173	LEU	0	-0.012	-0.001	28.036	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	174	ASP	-1	-0.791	-0.856	31.246	-0.496	-0.496	0.000	0.000	0.000	0.000
165	A	175	PRO	0	0.015	-0.002	34.787	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	176	SER	0	-0.089	-0.066	36.986	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	177	GLU	-1	-0.798	-0.870	32.066	-0.787	-0.787	0.000	0.000	0.000	0.000
168	A	178	ARG	1	0.954	0.963	32.838	0.474	0.474	0.000	0.000	0.000	0.000
169	A	179	LYS	1	0.985	0.999	30.086	0.948	0.948	0.000	0.000	0.000	0.000
170	A	180	LEU	0	0.019	0.017	27.389	-0.055	-0.055	0.000	0.000	0.000	0.000
171	A	181	VAL	0	0.026	0.012	28.631	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	182	ASP	-1	-0.851	-0.923	30.338	-0.761	-0.761	0.000	0.000	0.000	0.000
173	A	183	THR	0	-0.049	-0.031	25.226	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	184	ALA	0	-0.009	0.000	25.570	-0.056	-0.056	0.000	0.000	0.000	0.000
175	A	185	ARG	1	0.893	0.944	26.551	0.658	0.658	0.000	0.000	0.000	0.000
176	A	186	ASN	0	-0.055	-0.038	27.646	0.082	0.082	0.000	0.000	0.000	0.000
177	A	187	PHE	0	0.078	0.035	20.649	0.009	0.009	0.000	0.000	0.000	0.000
178	A	188	SER	0	-0.013	-0.013	23.914	0.016	0.016	0.000	0.000	0.000	0.000
179	A	189	ASN	0	-0.037	-0.014	26.141	0.079	0.079	0.000	0.000	0.000	0.000
180	A	190	ASP	-1	-0.854	-0.921	23.117	-1.074	-1.074	0.000	0.000	0.000	0.000
181	A	191	PHE	0	-0.040	-0.038	17.445	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.850	-0.904	22.991	-0.473	-0.473	0.000	0.000	0.000	0.000
183	A	193	GLU	-1	-0.959	-0.975	26.117	-0.587	-0.587	0.000	0.000	0.000	0.000
184	A	194	LEU	0	0.016	0.005	19.403	0.061	0.061	0.000	0.000	0.000	0.000
185	A	195	MET	0	-0.037	-0.019	22.757	0.097	0.097	0.000	0.000	0.000	0.000
186	A	196	TYR	0	-0.040	-0.013	23.634	0.102	0.102	0.000	0.000	0.000	0.000
187	A	197	GLN	0	0.006	-0.003	23.119	0.109	0.109	0.000	0.000	0.000	0.000
188	A	198	ALA	0	-0.011	-0.004	21.117	0.079	0.079	0.000	0.000	0.000	0.000
189	A	199	ILE	0	-0.017	-0.013	22.864	0.127	0.127	0.000	0.000	0.000	0.000
190	A	200	ASP	-1	-0.867	-0.925	25.875	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	201	LEU	0	0.010	-0.005	21.519	0.077	0.077	0.000	0.000	0.000	0.000
192	A	202	GLU	-1	-1.007	-0.992	22.837	0.585	0.585	0.000	0.000	0.000	0.000
193	A	203	SER	0	-0.031	-0.025	24.957	0.071	0.071	0.000	0.000	0.000	0.000
194	A	204	MET	0	-0.066	-0.026	27.769	0.013	0.013	0.000	0.000	0.000	0.000
195	A	205	LYS	1	0.841	0.964	22.588	-0.753	-0.753	0.000	0.000	0.000	0.000
196	A	206	PRO	0	-0.010	-0.020	25.500	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	207	GLN	0	-0.017	-0.019	25.763	0.029	0.029	0.000	0.000	0.000	0.000
198	A	208	SER	0	0.007	-0.021	24.915	0.003	0.003	0.000	0.000	0.000	0.000
199	A	209	GLN	0	-0.064	-0.055	20.464	-0.091	-0.091	0.000	0.000	0.000	0.000
200	A	210	THR	0	-0.031	-0.016	21.678	0.096	0.096	0.000	0.000	0.000	0.000
201	A	211	ALA	0	0.064	0.021	18.892	-0.058	-0.058	0.000	0.000	0.000	0.000
202	A	212	PRO	0	0.047	0.004	19.504	-0.093	-0.093	0.000	0.000	0.000	0.000
203	A	213	LEU	0	-0.025	0.004	21.428	-0.131	-0.131	0.000	0.000	0.000	0.000
204	A	214	LEU	0	-0.028	-0.018	17.492	-0.070	-0.070	0.000	0.000	0.000	0.000
205	A	215	ASP	-1	-0.887	-0.935	16.283	-0.816	-0.816	0.000	0.000	0.000	0.000
206	A	216	GLN	0	0.023	0.016	16.990	-0.250	-0.250	0.000	0.000	0.000	0.000
207	A	217	PHE	0	-0.038	-0.010	17.953	-0.134	-0.134	0.000	0.000	0.000	0.000
208	A	218	LEU	0	-0.006	-0.009	12.300	-0.111	-0.111	0.000	0.000	0.000	0.000
209	A	219	ASP	-1	-0.900	-0.942	14.785	-2.210	-2.210	0.000	0.000	0.000	0.000
210	A	220	GLN	0	-0.014	-0.013	16.153	-0.169	-0.169	0.000	0.000	0.000	0.000
211	A	221	ASN	0	-0.017	-0.026	15.766	-0.087	-0.087	0.000	0.000	0.000	0.000
212	A	222	ARG	1	0.845	0.880	8.701	6.353	6.353	0.000	0.000	0.000	0.000
213	A	223	VAL	0	-0.023	-0.005	14.046	-0.360	-0.360	0.000	0.000	0.000	0.000
214	A	224	SER	0	0.048	0.020	16.746	-0.120	-0.120	0.000	0.000	0.000	0.000
215	A	225	VAL	0	-0.013	0.001	12.258	0.042	0.042	0.000	0.000	0.000	0.000
216	A	226	ALA	0	0.017	0.010	12.684	-0.177	-0.177	0.000	0.000	0.000	0.000
217	A	227	SER	0	0.010	0.014	13.904	0.072	0.072	0.000	0.000	0.000	0.000
218	A	228	LEU	0	-0.004	0.000	17.553	0.109	0.109	0.000	0.000	0.000	0.000
219	A	229	ARG	1	0.780	0.867	10.282	5.673	5.673	0.000	0.000	0.000	0.000
220	A	230	ASP	-1	-0.803	-0.892	14.505	-3.850	-3.850	0.000	0.000	0.000	0.000
221	A	231	PHE	0	-0.026	0.000	16.866	0.238	0.238	0.000	0.000	0.000	0.000
222	A	232	LYS	1	0.803	0.880	17.237	1.913	1.913	0.000	0.000	0.000	0.000
223	A	233	LYS	1	0.886	0.956	14.848	3.149	3.149	0.000	0.000	0.000	0.000
224	A	234	THR	0	-0.028	-0.024	18.088	0.151	0.151	0.000	0.000	0.000	0.000
225	A	235	ALA	0	-0.005	-0.007	21.370	0.147	0.147	0.000	0.000	0.000	0.000
226	A	236	ARG	1	0.823	0.887	16.348	2.297	2.297	0.000	0.000	0.000	0.000
227	A	237	ASP	-1	-0.786	-0.877	19.860	-2.110	-2.110	0.000	0.000	0.000	0.000
228	A	238	LEU	0	-0.043	-0.028	22.768	0.135	0.135	0.000	0.000	0.000	0.000
229	A	239	ILE	0	-0.031	-0.012	24.974	0.108	0.108	0.000	0.000	0.000	0.000
230	A	240	GLU	-1	-0.937	-0.978	21.837	-1.463	-1.463	0.000	0.000	0.000	0.000
231	A	241	GLN	0	-0.025	-0.011	26.323	0.078	0.078	0.000	0.000	0.000	0.000
232	A	242	CYS	0	-0.049	-0.021	28.658	0.073	0.073	0.000	0.000	0.000	0.000
233	A	243	LYS	1	0.872	0.934	28.442	1.178	1.178	0.000	0.000	0.000	0.000
234	A	244	ILE	0	-0.033	-0.002	27.454	0.014	0.014	0.000	0.000	0.000	0.000
235	A	245	LYS	1	0.828	0.889	31.599	0.670	0.670	0.000	0.000	0.000	0.000
236	A	246	SER	0	-0.019	-0.020	29.961	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	247	ILE	0	0.016	0.014	32.046	0.023	0.023	0.000	0.000	0.000	0.000
238	A	248	ILE	0	-0.018	-0.005	25.289	0.022	0.022	0.000	0.000	0.000	0.000
239	A	249	HIS	0	0.054	0.030	26.805	-0.073	-0.073	0.000	0.000	0.000	0.000
240	A	250	PRO	0	0.076	0.023	24.825	-0.055	-0.055	0.000	0.000	0.000	0.000
241	A	251	LEU	0	0.012	0.007	21.100	-0.126	-0.126	0.000	0.000	0.000	0.000
242	A	252	LEU	0	-0.029	-0.012	21.486	-0.044	-0.044	0.000	0.000	0.000	0.000
243	A	253	ALA	0	0.032	0.019	21.357	-0.067	-0.067	0.000	0.000	0.000	0.000
244	A	254	ASP	-1	-0.761	-0.873	17.231	-2.131	-2.131	0.000	0.000	0.000	0.000
245	A	255	HIS	1	0.712	0.855	16.863	0.555	0.555	0.000	0.000	0.000	0.000
246	A	256	VAL	0	0.010	-0.006	16.939	-0.077	-0.077	0.000	0.000	0.000	0.000
247	A	257	PHE	0	-0.004	0.020	12.416	-0.111	-0.111	0.000	0.000	0.000	0.000
248	A	258	ARG	1	0.813	0.865	12.548	1.161	1.161	0.000	0.000	0.000	0.000
249	A	259	GLU	-1	-0.788	-0.884	11.996	-0.986	-0.986	0.000	0.000	0.000	0.000
250	A	260	ALA	0	-0.003	-0.005	13.132	0.105	0.105	0.000	0.000	0.000	0.000
251	A	261	ASP	-1	-0.884	-0.927	8.408	-7.989	-7.989	0.000	0.000	0.000	0.000
252	A	262	ARG	1	0.839	0.910	8.056	-2.738	-2.738	0.000	0.000	0.000	0.000
253	A	263	PHE	0	0.017	0.003	8.594	0.128	0.128	0.000	0.000	0.000	0.000
254	A	264	LEU	0	0.044	0.017	7.977	0.441	0.441	0.000	0.000	0.000	0.000
256	A	266	ILE	0	-0.053	-0.027	5.500	1.189	1.189	0.000	0.000	0.000	0.000
257	A	267	ILE	0	-0.004	0.001	7.915	0.928	0.928	0.000	0.000	0.000	0.000
258	A	268	ASP	-1	-0.732	-0.834	5.692	-8.484	-8.484	0.000	0.000	0.000	0.000
260	A	270	TYR	0	-0.064	-0.051	5.916	3.026	3.026	0.000	0.000	0.000	0.000
261	A	271	ASP	-1	-0.901	-0.938	9.077	-2.166	-2.166	0.000	0.000	0.000	0.000
262	A	272	VAL	0	0.020	0.008	6.154	0.822	0.822	0.000	0.000	0.000	0.000
264	A	274	LEU	-1	-0.914	-0.925	9.945	1.008	1.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASP)