FMO DATABASE

FMODB ID: JYJ99

Calculation Name: 7A23-B-Other547

Preferred Name:

Target Type:

Ligand Name: cardiolipin | ubiquinone-10 | nadph dihydro-nicotinamide-adenine-dinucleotide phosphate | phosphatidylinositol | (1s)-2-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(palmitoyloxy)methyl]ethyl stearate | flavin mononucleotide | iron/sulfur cluster | bicarbonate ion | fe2/s2 (inorganic) cluster | zinc ion

Ligand 3-letter code: CDL | U10 | NDP | T7X | PEV | FMN | SF4 | BCT | FES | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7A23

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

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	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2418616.019125
FMO2-HF: Nuclear repulsion	2332096.316891
FMO2-HF: Total energy	-86519.702235
FMO2-MP2: Total energy	-86766.907175

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:31:ALA)

Summations of interaction energy for fragment #1(A:31:ALA)

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.
-37.869	-33.917	0.03	-1.95	-2.032	-0.009

Interaction energy analysis for fragmet #1(A:31:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.862 / q_NPA : 0.919

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	33	ASN	0	-0.010	-0.011	3.700	1.194	4.227	-0.022	-1.527	-1.484	-0.006
89	A	119	ARG	1	0.911	0.943	3.399	49.669	50.568	0.053	-0.417	-0.535	-0.003
90	A	120	ALA	0	-0.051	-0.022	4.514	0.513	0.533	-0.001	-0.006	-0.013	0.000
4	A	34	TYR	0	0.047	0.045	5.769	4.198	4.198	0.000	0.000	0.000	0.000
5	A	35	HIS	0	-0.037	-0.036	6.128	-8.245	-8.245	0.000	0.000	0.000	0.000
6	A	36	LEU	0	-0.005	-0.009	7.697	1.817	1.817	0.000	0.000	0.000	0.000
7	A	37	ASP	-1	-0.815	-0.904	9.947	-21.778	-21.778	0.000	0.000	0.000	0.000
8	A	38	SER	0	-0.054	-0.024	10.773	-0.489	-0.489	0.000	0.000	0.000	0.000
9	A	39	PRO	0	-0.052	-0.048	13.214	0.659	0.659	0.000	0.000	0.000	0.000
10	A	40	ASP	-1	-0.853	-0.895	12.955	-21.648	-21.648	0.000	0.000	0.000	0.000
11	A	41	ASN	0	0.068	0.032	8.625	2.542	2.542	0.000	0.000	0.000	0.000
12	A	42	LYS	1	1.007	1.006	12.473	16.310	16.310	0.000	0.000	0.000	0.000
13	A	43	PRO	0	-0.040	-0.024	14.452	0.459	0.459	0.000	0.000	0.000	0.000
14	A	44	ASP	-1	-0.968	-0.976	16.589	-13.669	-13.669	0.000	0.000	0.000	0.000
15	A	45	LEU	0	-0.012	0.004	16.598	0.653	0.653	0.000	0.000	0.000	0.000
16	A	46	PRO	0	-0.001	-0.002	19.774	-0.367	-0.367	0.000	0.000	0.000	0.000
17	A	47	TRP	0	-0.038	-0.031	17.354	-0.110	-0.110	0.000	0.000	0.000	0.000
18	A	48	GLU	-1	-0.940	-0.976	20.765	-11.652	-11.652	0.000	0.000	0.000	0.000
19	A	49	PHE	0	-0.006	-0.004	19.385	-0.365	-0.365	0.000	0.000	0.000	0.000
20	A	50	SER	0	0.033	0.009	23.178	0.318	0.318	0.000	0.000	0.000	0.000
21	A	51	GLU	-1	-0.841	-0.933	25.535	-10.442	-10.442	0.000	0.000	0.000	0.000
22	A	52	ALA	0	-0.021	-0.007	27.406	-0.326	-0.326	0.000	0.000	0.000	0.000
23	A	53	ASN	0	0.015	-0.014	22.995	0.106	0.106	0.000	0.000	0.000	0.000
24	A	54	GLN	0	0.035	0.015	25.721	-0.056	-0.056	0.000	0.000	0.000	0.000
25	A	55	SER	0	-0.044	-0.017	27.560	0.194	0.194	0.000	0.000	0.000	0.000
26	A	56	LYS	1	0.895	0.943	24.942	12.535	12.535	0.000	0.000	0.000	0.000
27	A	57	VAL	0	0.005	0.002	23.170	-0.114	-0.114	0.000	0.000	0.000	0.000
28	A	58	LYS	1	0.945	0.968	25.587	9.407	9.407	0.000	0.000	0.000	0.000
29	A	59	GLU	-1	-0.894	-0.912	28.778	-10.152	-10.152	0.000	0.000	0.000	0.000
30	A	60	ILE	0	0.029	0.019	22.562	0.073	0.073	0.000	0.000	0.000	0.000
31	A	61	LEU	0	-0.043	-0.046	24.860	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	62	SER	0	-0.119	-0.056	27.568	0.348	0.348	0.000	0.000	0.000	0.000
33	A	63	TYR	0	-0.071	-0.054	26.985	0.152	0.152	0.000	0.000	0.000	0.000
34	A	64	TYR	0	-0.026	-0.011	23.770	0.104	0.104	0.000	0.000	0.000	0.000
35	A	65	PRO	0	0.000	0.000	29.435	0.212	0.212	0.000	0.000	0.000	0.000
36	A	66	SER	0	0.020	0.017	30.163	-0.345	-0.345	0.000	0.000	0.000	0.000
37	A	67	ASN	0	0.029	0.004	30.314	-0.233	-0.233	0.000	0.000	0.000	0.000
38	A	68	TYR	0	0.019	-0.008	27.142	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	69	LYS	1	0.899	0.975	26.131	10.838	10.838	0.000	0.000	0.000	0.000
40	A	70	GLN	0	0.008	-0.004	19.925	0.111	0.111	0.000	0.000	0.000	0.000
41	A	71	SER	0	-0.030	-0.033	21.432	-0.720	-0.720	0.000	0.000	0.000	0.000
42	A	72	ALA	0	0.005	0.009	22.182	-0.311	-0.311	0.000	0.000	0.000	0.000
43	A	73	VAL	0	-0.007	-0.012	16.233	-0.452	-0.452	0.000	0.000	0.000	0.000
44	A	74	ILE	0	0.008	0.008	15.696	-0.854	-0.854	0.000	0.000	0.000	0.000
45	A	75	PRO	0	0.027	0.001	17.009	-0.646	-0.646	0.000	0.000	0.000	0.000
46	A	76	LEU	0	0.019	0.017	19.278	-0.076	-0.076	0.000	0.000	0.000	0.000
47	A	77	LEU	0	-0.010	-0.001	12.617	-0.334	-0.334	0.000	0.000	0.000	0.000
48	A	78	ASP	-1	-0.801	-0.884	14.849	-19.593	-19.593	0.000	0.000	0.000	0.000
49	A	79	LEU	0	-0.008	0.002	16.002	-0.163	-0.163	0.000	0.000	0.000	0.000
50	A	80	ALA	0	0.011	0.001	15.731	0.227	0.227	0.000	0.000	0.000	0.000
51	A	81	GLN	0	-0.064	-0.030	10.518	0.175	0.175	0.000	0.000	0.000	0.000
52	A	82	GLN	0	-0.088	-0.068	14.252	0.624	0.624	0.000	0.000	0.000	0.000
53	A	83	GLN	0	0.018	0.021	17.252	0.718	0.718	0.000	0.000	0.000	0.000
54	A	84	ASN	0	-0.053	-0.020	14.612	1.136	1.136	0.000	0.000	0.000	0.000
55	A	85	GLY	0	0.016	0.012	15.130	-0.841	-0.841	0.000	0.000	0.000	0.000
56	A	86	GLY	0	0.032	-0.001	12.639	-0.565	-0.565	0.000	0.000	0.000	0.000
57	A	87	TRP	0	-0.065	-0.055	8.562	-2.748	-2.748	0.000	0.000	0.000	0.000
58	A	88	LEU	0	0.025	0.007	9.346	2.474	2.474	0.000	0.000	0.000	0.000
59	A	89	PRO	0	-0.004	0.002	9.579	-2.674	-2.674	0.000	0.000	0.000	0.000
60	A	90	VAL	0	0.029	-0.002	10.526	0.845	0.845	0.000	0.000	0.000	0.000
61	A	91	SER	0	0.023	0.024	12.685	0.703	0.703	0.000	0.000	0.000	0.000
62	A	92	ALA	0	0.053	0.037	14.174	1.080	1.080	0.000	0.000	0.000	0.000
63	A	93	MET	0	-0.047	-0.018	8.414	0.767	0.767	0.000	0.000	0.000	0.000
64	A	94	ASN	0	0.025	0.018	14.641	0.435	0.435	0.000	0.000	0.000	0.000
65	A	95	ALA	0	0.023	0.026	17.627	0.929	0.929	0.000	0.000	0.000	0.000
66	A	96	VAL	0	0.017	0.006	16.828	0.827	0.827	0.000	0.000	0.000	0.000
67	A	97	ALA	0	-0.016	-0.013	18.048	0.676	0.676	0.000	0.000	0.000	0.000
68	A	98	LYS	1	0.913	0.954	19.855	13.698	13.698	0.000	0.000	0.000	0.000
69	A	99	VAL	0	0.025	0.019	22.416	0.565	0.565	0.000	0.000	0.000	0.000
70	A	100	ILE	0	-0.056	-0.019	20.213	0.501	0.501	0.000	0.000	0.000	0.000
71	A	101	GLU	-1	-0.887	-0.920	23.491	-10.473	-10.473	0.000	0.000	0.000	0.000
72	A	102	VAL	0	-0.020	-0.005	19.674	0.116	0.116	0.000	0.000	0.000	0.000
73	A	103	ALA	0	0.006	0.000	20.846	-0.183	-0.183	0.000	0.000	0.000	0.000
74	A	104	PRO	0	0.044	0.003	16.739	-0.380	-0.380	0.000	0.000	0.000	0.000
75	A	105	ILE	0	0.013	0.020	13.909	-0.956	-0.956	0.000	0.000	0.000	0.000
76	A	106	ARG	1	0.866	0.916	14.715	14.867	14.867	0.000	0.000	0.000	0.000
77	A	107	VAL	0	0.014	0.015	13.809	-0.273	-0.273	0.000	0.000	0.000	0.000
78	A	108	TYR	0	-0.037	-0.051	10.989	-1.442	-1.442	0.000	0.000	0.000	0.000
79	A	109	GLU	-1	-0.837	-0.890	10.174	-20.398	-20.398	0.000	0.000	0.000	0.000
80	A	110	VAL	0	0.002	0.009	10.858	-1.386	-1.386	0.000	0.000	0.000	0.000
81	A	111	ALA	0	0.033	0.005	9.386	-0.975	-0.975	0.000	0.000	0.000	0.000
82	A	112	THR	0	-0.138	-0.094	6.169	-4.191	-4.191	0.000	0.000	0.000	0.000
83	A	113	PHE	0	-0.028	0.003	6.238	-3.213	-3.213	0.000	0.000	0.000	0.000
84	A	114	TYR	0	0.014	0.003	8.818	0.195	0.195	0.000	0.000	0.000	0.000
85	A	115	SER	0	0.009	-0.003	6.814	-0.799	-0.799	0.000	0.000	0.000	0.000
86	A	116	MET	0	0.006	0.015	7.361	-1.868	-1.868	0.000	0.000	0.000	0.000
87	A	117	PHE	0	0.010	0.017	8.871	0.323	0.323	0.000	0.000	0.000	0.000
88	A	118	ASN	0	-0.034	-0.005	6.099	-7.720	-7.720	0.000	0.000	0.000	0.000
91	A	121	LYS	1	0.880	0.931	6.261	23.541	23.541	0.000	0.000	0.000	0.000
92	A	122	VAL	0	0.003	0.008	7.062	-2.232	-2.232	0.000	0.000	0.000	0.000
93	A	123	GLY	0	-0.019	-0.004	9.404	1.945	1.945	0.000	0.000	0.000	0.000
94	A	124	LYS	1	0.845	0.912	12.973	17.367	17.367	0.000	0.000	0.000	0.000
95	A	125	TYR	0	0.003	0.003	14.901	0.729	0.729	0.000	0.000	0.000	0.000
96	A	126	HIS	0	0.007	0.006	7.762	1.448	1.448	0.000	0.000	0.000	0.000
97	A	127	LEU	0	0.031	0.018	12.457	0.828	0.828	0.000	0.000	0.000	0.000
98	A	128	LEU	0	0.004	0.014	9.655	-1.345	-1.345	0.000	0.000	0.000	0.000
99	A	129	VAL	0	0.037	0.022	13.191	1.742	1.742	0.000	0.000	0.000	0.000
100	A	130	CYS	0	-0.036	0.002	13.955	-1.108	-1.108	0.000	0.000	0.000	0.000
101	A	131	GLY	0	0.082	0.044	14.706	0.756	0.756	0.000	0.000	0.000	0.000
102	A	132	THR	0	0.031	-0.002	15.695	0.742	0.742	0.000	0.000	0.000	0.000
103	A	133	THR	0	0.011	0.000	17.697	0.320	0.320	0.000	0.000	0.000	0.000
104	A	134	PRO	0	0.002	-0.008	20.897	0.346	0.346	0.000	0.000	0.000	0.000
105	A	135	CYS	0	0.026	0.019	19.420	0.356	0.356	0.000	0.000	0.000	0.000
106	A	136	MET	0	-0.045	-0.009	19.707	0.166	0.166	0.000	0.000	0.000	0.000
107	A	137	ILE	0	-0.059	-0.040	21.320	0.341	0.341	0.000	0.000	0.000	0.000
108	A	138	ARG	1	0.888	0.942	24.166	11.288	11.288	0.000	0.000	0.000	0.000
109	A	139	GLY	0	0.096	0.055	24.437	0.117	0.117	0.000	0.000	0.000	0.000
110	A	140	SER	0	-0.047	-0.044	18.285	-0.103	-0.103	0.000	0.000	0.000	0.000
111	A	141	ARG	1	0.992	0.992	18.282	14.753	14.753	0.000	0.000	0.000	0.000
112	A	142	ASP	-1	-0.875	-0.917	19.763	-13.360	-13.360	0.000	0.000	0.000	0.000
113	A	143	ILE	0	-0.073	-0.030	19.566	0.060	0.060	0.000	0.000	0.000	0.000
114	A	144	GLU	-1	-0.825	-0.902	13.125	-23.119	-23.119	0.000	0.000	0.000	0.000
115	A	145	SER	0	-0.048	-0.043	17.654	-0.525	-0.525	0.000	0.000	0.000	0.000
116	A	146	ALA	0	0.031	0.015	19.626	-0.091	-0.091	0.000	0.000	0.000	0.000
117	A	147	LEU	0	-0.032	-0.002	16.124	0.164	0.164	0.000	0.000	0.000	0.000
118	A	148	LEU	0	-0.046	-0.022	13.130	-0.464	-0.464	0.000	0.000	0.000	0.000
119	A	149	ASP	-1	-0.940	-0.974	17.023	-14.214	-14.214	0.000	0.000	0.000	0.000
120	A	150	HIS	0	-0.015	-0.004	20.394	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	151	LEU	0	-0.050	-0.025	15.277	0.192	0.192	0.000	0.000	0.000	0.000
122	A	152	GLY	0	-0.022	-0.002	18.066	0.099	0.099	0.000	0.000	0.000	0.000
123	A	153	VAL	0	-0.065	-0.037	12.357	-0.407	-0.407	0.000	0.000	0.000	0.000
124	A	154	LYS	1	0.867	0.927	10.353	26.704	26.704	0.000	0.000	0.000	0.000
125	A	155	ARG	1	0.812	0.861	8.507	26.960	26.960	0.000	0.000	0.000	0.000
126	A	156	GLY	0	0.037	0.030	6.640	1.182	1.182	0.000	0.000	0.000	0.000
127	A	157	GLU	-1	-0.962	-0.968	6.858	-30.680	-30.680	0.000	0.000	0.000	0.000
128	A	158	VAL	0	-0.010	0.002	8.959	2.073	2.073	0.000	0.000	0.000	0.000
129	A	159	THR	0	-0.008	-0.017	10.978	1.374	1.374	0.000	0.000	0.000	0.000
130	A	160	LYS	1	0.939	0.956	14.697	17.252	17.252	0.000	0.000	0.000	0.000
131	A	161	ASP	-1	-0.850	-0.917	17.151	-15.059	-15.059	0.000	0.000	0.000	0.000
132	A	162	GLY	0	-0.024	-0.012	15.237	0.487	0.487	0.000	0.000	0.000	0.000
133	A	163	LEU	0	-0.003	0.009	15.649	-0.705	-0.705	0.000	0.000	0.000	0.000
134	A	164	PHE	0	0.075	0.029	14.602	-0.425	-0.425	0.000	0.000	0.000	0.000
135	A	165	SER	0	0.001	-0.010	9.277	-1.741	-1.741	0.000	0.000	0.000	0.000
136	A	166	VAL	0	0.037	0.035	10.710	1.426	1.426	0.000	0.000	0.000	0.000
137	A	167	GLY	0	-0.015	-0.012	8.703	-3.668	-3.668	0.000	0.000	0.000	0.000
138	A	168	GLU	-1	-0.840	-0.905	9.078	-21.787	-21.787	0.000	0.000	0.000	0.000
139	A	169	MET	0	-0.038	-0.019	9.261	-3.122	-3.122	0.000	0.000	0.000	0.000
140	A	170	GLU	-1	-0.865	-0.937	11.650	-19.420	-19.420	0.000	0.000	0.000	0.000
141	A	171	CYS	0	-0.058	-0.031	14.029	0.544	0.544	0.000	0.000	0.000	0.000
142	A	172	MET	0	0.077	0.040	13.922	-0.224	-0.224	0.000	0.000	0.000	0.000
143	A	173	GLY	0	-0.001	-0.003	17.913	0.547	0.547	0.000	0.000	0.000	0.000
144	A	174	CYS	0	-0.102	-0.059	21.331	0.552	0.552	0.000	0.000	0.000	0.000
145	A	175	CYS	0	0.017	0.012	22.108	-0.451	-0.451	0.000	0.000	0.000	0.000
146	A	176	VAL	0	0.003	-0.010	24.365	0.250	0.250	0.000	0.000	0.000	0.000
147	A	177	ASN	0	-0.055	-0.039	25.915	0.793	0.793	0.000	0.000	0.000	0.000
148	A	178	ALA	0	-0.008	0.004	24.826	-0.390	-0.390	0.000	0.000	0.000	0.000
149	A	179	PRO	0	0.022	0.034	22.493	-0.517	-0.517	0.000	0.000	0.000	0.000
150	A	180	MET	0	-0.061	-0.031	18.736	0.107	0.107	0.000	0.000	0.000	0.000
151	A	181	ILE	0	0.037	0.008	17.078	-0.760	-0.760	0.000	0.000	0.000	0.000
152	A	182	THR	0	0.040	0.010	15.695	1.050	1.050	0.000	0.000	0.000	0.000
153	A	183	VAL	0	-0.048	-0.018	16.225	-0.875	-0.875	0.000	0.000	0.000	0.000
154	A	184	ALA	0	0.008	0.001	14.162	0.629	0.629	0.000	0.000	0.000	0.000
155	A	185	ASP	-1	-0.802	-0.852	15.876	-15.480	-15.480	0.000	0.000	0.000	0.000
156	A	186	TYR	0	0.038	0.020	12.604	-0.318	-0.318	0.000	0.000	0.000	0.000
157	A	187	SER	0	-0.072	-0.072	17.302	0.123	0.123	0.000	0.000	0.000	0.000
158	A	188	ASN	0	-0.043	-0.027	20.034	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	189	GLY	0	0.101	0.057	19.429	-0.191	-0.191	0.000	0.000	0.000	0.000
160	A	190	SER	0	-0.045	-0.008	20.065	0.822	0.822	0.000	0.000	0.000	0.000
161	A	191	GLU	-1	-0.865	-0.924	21.830	-11.229	-11.229	0.000	0.000	0.000	0.000
162	A	192	GLY	0	-0.050	-0.036	24.171	0.220	0.220	0.000	0.000	0.000	0.000
163	A	193	TYR	0	-0.068	-0.015	16.447	-0.634	-0.634	0.000	0.000	0.000	0.000
164	A	194	THR	0	-0.010	-0.023	20.892	0.492	0.492	0.000	0.000	0.000	0.000
165	A	195	TYR	0	0.039	0.022	13.061	-0.310	-0.310	0.000	0.000	0.000	0.000
166	A	196	ASN	0	-0.013	0.005	19.208	0.278	0.278	0.000	0.000	0.000	0.000
167	A	197	TYR	0	0.044	0.019	17.955	-0.739	-0.739	0.000	0.000	0.000	0.000
168	A	198	PHE	0	0.008	0.010	21.064	0.826	0.826	0.000	0.000	0.000	0.000
169	A	199	GLU	-1	-0.793	-0.889	22.210	-12.304	-12.304	0.000	0.000	0.000	0.000
170	A	200	ASP	-1	-0.805	-0.901	24.520	-10.384	-10.384	0.000	0.000	0.000	0.000
171	A	201	VAL	0	-0.031	0.001	22.029	0.417	0.417	0.000	0.000	0.000	0.000
172	A	202	THR	0	0.055	0.007	25.456	0.085	0.085	0.000	0.000	0.000	0.000
173	A	203	PRO	0	0.043	0.001	24.361	-0.126	-0.126	0.000	0.000	0.000	0.000
174	A	204	GLU	-1	-0.848	-0.896	25.163	-10.383	-10.383	0.000	0.000	0.000	0.000
175	A	205	LYS	1	0.866	0.926	26.249	10.208	10.208	0.000	0.000	0.000	0.000
176	A	206	VAL	0	0.008	0.009	20.370	-0.205	-0.205	0.000	0.000	0.000	0.000
177	A	207	VAL	0	0.029	0.021	22.597	-0.426	-0.426	0.000	0.000	0.000	0.000
178	A	208	GLU	-1	-0.869	-0.944	24.177	-10.675	-10.675	0.000	0.000	0.000	0.000
179	A	209	ILE	0	-0.060	-0.037	21.540	0.144	0.144	0.000	0.000	0.000	0.000
180	A	210	VAL	0	0.017	0.009	19.368	-0.142	-0.142	0.000	0.000	0.000	0.000
181	A	211	GLU	-1	-0.897	-0.964	21.946	-11.709	-11.709	0.000	0.000	0.000	0.000
182	A	212	LYS	1	0.887	0.937	25.172	11.212	11.212	0.000	0.000	0.000	0.000
183	A	213	LEU	0	-0.004	0.012	19.977	0.119	0.119	0.000	0.000	0.000	0.000
184	A	214	ARG	1	0.806	0.912	20.779	14.201	14.201	0.000	0.000	0.000	0.000
185	A	215	LYS	1	0.784	0.893	23.206	10.905	10.905	0.000	0.000	0.000	0.000
186	A	216	GLY	0	0.016	0.028	24.997	0.356	0.356	0.000	0.000	0.000	0.000
187	A	217	GLU	-1	-0.835	-0.909	26.026	-10.823	-10.823	0.000	0.000	0.000	0.000
188	A	218	LYS	1	0.895	0.926	23.697	12.440	12.440	0.000	0.000	0.000	0.000
189	A	219	PRO	0	-0.032	-0.010	24.482	0.510	0.510	0.000	0.000	0.000	0.000
190	A	220	PRO	0	0.000	0.009	26.857	-0.200	-0.200	0.000	0.000	0.000	0.000
191	A	221	HIS	0	0.013	0.006	24.702	-0.327	-0.327	0.000	0.000	0.000	0.000
192	A	222	GLY	0	0.024	0.020	25.513	0.497	0.497	0.000	0.000	0.000	0.000
193	A	223	THR	0	-0.033	-0.028	26.754	-0.210	-0.210	0.000	0.000	0.000	0.000
194	A	224	GLN	0	-0.074	-0.040	26.012	0.387	0.387	0.000	0.000	0.000	0.000
195	A	225	ASN	0	-0.023	-0.017	29.026	0.415	0.415	0.000	0.000	0.000	0.000
196	A	226	PRO	0	0.093	0.051	31.859	0.068	0.068	0.000	0.000	0.000	0.000
197	A	227	LYS	1	0.855	0.922	35.244	8.763	8.763	0.000	0.000	0.000	0.000
198	A	228	ARG	1	0.765	0.886	29.818	10.237	10.237	0.000	0.000	0.000	0.000
199	A	229	ILE	0	0.002	0.010	34.915	-0.070	-0.070	0.000	0.000	0.000	0.000
200	A	230	LYS	1	1.041	1.004	30.488	9.265	9.265	0.000	0.000	0.000	0.000
201	A	231	CYS	0	-0.028	-0.008	29.679	0.255	0.255	0.000	0.000	0.000	0.000
202	A	232	GLY	0	0.021	0.020	31.152	0.190	0.190	0.000	0.000	0.000	0.000
203	A	233	PRO	0	-0.023	-0.024	34.133	-0.170	-0.170	0.000	0.000	0.000	0.000
204	A	234	GLU	-1	-0.879	-0.952	34.579	-8.359	-8.359	0.000	0.000	0.000	0.000
205	A	235	GLY	0	0.039	0.028	36.216	0.033	0.033	0.000	0.000	0.000	0.000
206	A	236	GLY	0	0.022	0.012	39.300	0.213	0.213	0.000	0.000	0.000	0.000
207	A	237	ASN	0	-0.032	-0.025	38.701	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	238	LYS	1	0.885	0.935	39.754	7.895	7.895	0.000	0.000	0.000	0.000
209	A	239	THR	0	0.020	0.012	39.984	0.086	0.086	0.000	0.000	0.000	0.000
210	A	240	LEU	0	-0.012	0.001	39.516	0.158	0.158	0.000	0.000	0.000	0.000
211	A	241	LEU	0	-0.019	-0.015	42.282	-0.078	-0.078	0.000	0.000	0.000	0.000
212	A	242	GLY	0	-0.013	0.005	45.204	0.112	0.112	0.000	0.000	0.000	0.000
213	A	243	GLU	-1	-0.907	-0.957	45.930	-6.843	-6.843	0.000	0.000	0.000	0.000
214	A	244	PRO	0	-0.043	-0.021	43.238	0.076	0.076	0.000	0.000	0.000	0.000
215	A	245	LYS	1	0.962	0.986	46.007	6.130	6.130	0.000	0.000	0.000	0.000
216	A	246	PRO	0	0.006	-0.007	47.705	-0.095	-0.095	0.000	0.000	0.000	0.000
217	A	247	PRO	0	-0.053	-0.012	47.006	0.112	0.112	0.000	0.000	0.000	0.000
218	A	248	GLN	0	-0.045	-0.033	50.024	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	249	PHE	-1	-0.891	-0.933	47.034	-6.039	-6.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:ALA)