FMO DATABASE

FMODB ID: 7KVZK

Calculation Name: 4C9H-A-Xray547

Preferred Name:

Target Type:

Ligand Name: cardiolipin | carboxyatractyloside | 5-cyclohexyl-1-pentyl-beta-d-maltoside

Ligand 3-letter code: CDL | CXT | CM5

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4C9H

Chain ID: A

ChEMBL ID:

UniProt ID: P18239

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	286
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3797151.658673
FMO2-HF: Nuclear repulsion	3687474.739781
FMO2-HF: Total energy	-109676.918892
FMO2-MP2: Total energy	-109994.397807

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:21:SER)

Summations of interaction energy for fragment #1(A:21:SER)

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.
167.246	170.886	1.038	-1.699	-2.981	0.001

Interaction energy analysis for fragmet #1(A:21:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.934 / q_NPA : 0.943

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	23	PHE	0	0.082	0.052	3.895	4.493	6.006	-0.009	-0.626	-0.878	-0.001
4	A	24	LEU	0	0.022	0.015	2.188	5.033	6.500	1.037	-0.917	-1.587	0.003
5	A	25	ILE	0	0.015	0.008	3.313	5.099	5.689	0.011	-0.152	-0.450	-0.001
6	A	26	ASP	-1	-0.757	-0.872	5.304	-31.584	-31.514	-0.001	-0.004	-0.066	0.000
7	A	27	PHE	0	-0.017	-0.002	7.413	4.360	4.360	0.000	0.000	0.000	0.000
8	A	28	LEU	0	0.020	-0.003	5.816	3.623	3.623	0.000	0.000	0.000	0.000
9	A	29	MET	0	-0.007	0.005	8.795	3.261	3.261	0.000	0.000	0.000	0.000
10	A	30	GLY	0	0.067	0.036	10.879	2.107	2.107	0.000	0.000	0.000	0.000
11	A	31	GLY	0	-0.020	-0.021	12.018	1.735	1.735	0.000	0.000	0.000	0.000
12	A	32	VAL	0	-0.022	-0.018	12.502	1.583	1.583	0.000	0.000	0.000	0.000
13	A	33	SER	0	0.003	0.010	14.837	1.720	1.720	0.000	0.000	0.000	0.000
14	A	34	ALA	0	-0.019	-0.010	16.657	1.168	1.168	0.000	0.000	0.000	0.000
15	A	35	ALA	0	-0.007	-0.008	17.453	1.050	1.050	0.000	0.000	0.000	0.000
16	A	36	VAL	0	0.011	0.028	18.693	0.956	0.956	0.000	0.000	0.000	0.000
17	A	37	ALA	0	0.028	0.016	20.902	0.751	0.751	0.000	0.000	0.000	0.000
18	A	38	LYS	1	0.824	0.917	21.950	12.471	12.471	0.000	0.000	0.000	0.000
19	A	39	THR	0	0.024	-0.009	22.060	0.633	0.633	0.000	0.000	0.000	0.000
20	A	40	ALA	0	0.009	0.016	24.705	0.499	0.499	0.000	0.000	0.000	0.000
21	A	41	ALA	0	-0.013	0.001	26.668	0.462	0.462	0.000	0.000	0.000	0.000
22	A	42	SER	0	-0.017	-0.019	27.443	0.367	0.367	0.000	0.000	0.000	0.000
23	A	43	PRO	0	0.016	0.015	29.272	0.328	0.328	0.000	0.000	0.000	0.000
24	A	44	ILE	0	0.023	0.014	32.359	0.297	0.297	0.000	0.000	0.000	0.000
25	A	45	GLU	-1	-0.815	-0.900	28.542	-10.483	-10.483	0.000	0.000	0.000	0.000
26	A	46	ARG	1	0.761	0.865	32.614	8.489	8.489	0.000	0.000	0.000	0.000
27	A	47	VAL	0	0.041	0.021	34.265	0.223	0.223	0.000	0.000	0.000	0.000
28	A	48	LYS	1	0.783	0.870	34.497	8.902	8.902	0.000	0.000	0.000	0.000
29	A	49	LEU	0	-0.033	-0.020	32.198	0.178	0.178	0.000	0.000	0.000	0.000
30	A	50	LEU	0	0.014	0.015	36.814	0.166	0.166	0.000	0.000	0.000	0.000
31	A	51	ILE	0	0.002	-0.015	39.604	0.221	0.221	0.000	0.000	0.000	0.000
32	A	52	GLN	0	-0.013	0.003	37.415	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	53	ASN	0	-0.002	-0.023	37.887	0.139	0.139	0.000	0.000	0.000	0.000
34	A	54	GLN	0	0.013	-0.008	41.803	0.184	0.184	0.000	0.000	0.000	0.000
35	A	55	ASP	-1	-0.800	-0.895	44.708	-6.451	-6.451	0.000	0.000	0.000	0.000
36	A	56	GLU	-1	-0.789	-0.861	43.005	-6.715	-6.715	0.000	0.000	0.000	0.000
37	A	57	MET	0	-0.044	0.035	41.204	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	58	LEU	0	-0.026	-0.001	44.742	0.071	0.071	0.000	0.000	0.000	0.000
39	A	59	LYS	1	0.914	0.964	47.566	6.332	6.332	0.000	0.000	0.000	0.000
40	A	60	GLN	0	-0.038	-0.016	41.394	0.030	0.030	0.000	0.000	0.000	0.000
41	A	61	GLY	0	-0.014	0.018	46.682	0.012	0.012	0.000	0.000	0.000	0.000
42	A	62	THR	0	0.028	0.001	41.594	0.085	0.085	0.000	0.000	0.000	0.000
43	A	63	LEU	0	-0.068	-0.043	45.062	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	64	ASP	-1	-0.905	-0.958	46.680	-5.961	-5.961	0.000	0.000	0.000	0.000
45	A	65	ARG	1	0.976	0.984	49.131	6.167	6.167	0.000	0.000	0.000	0.000
46	A	66	LYS	1	1.023	1.028	48.624	5.761	5.761	0.000	0.000	0.000	0.000
47	A	67	TYR	0	0.017	0.022	42.569	0.025	0.025	0.000	0.000	0.000	0.000
48	A	68	ALA	0	-0.021	-0.012	47.748	0.068	0.068	0.000	0.000	0.000	0.000
49	A	69	GLY	0	0.036	0.011	46.746	0.051	0.051	0.000	0.000	0.000	0.000
50	A	70	ILE	0	0.022	0.003	40.719	-0.048	-0.048	0.000	0.000	0.000	0.000
51	A	71	LEU	0	0.060	0.029	42.725	-0.114	-0.114	0.000	0.000	0.000	0.000
52	A	72	ASP	-1	-0.799	-0.892	44.733	-6.410	-6.410	0.000	0.000	0.000	0.000
53	A	73	CYS	0	-0.016	0.009	41.240	-0.069	-0.069	0.000	0.000	0.000	0.000
54	A	74	PHE	0	0.039	0.018	36.383	-0.069	-0.069	0.000	0.000	0.000	0.000
55	A	75	LYS	1	0.943	0.979	41.236	6.293	6.293	0.000	0.000	0.000	0.000
56	A	76	ARG	1	0.800	0.898	44.256	6.532	6.532	0.000	0.000	0.000	0.000
57	A	77	THR	0	-0.010	-0.012	38.009	0.006	0.006	0.000	0.000	0.000	0.000
58	A	78	ALA	0	-0.020	-0.018	39.752	-0.070	-0.070	0.000	0.000	0.000	0.000
59	A	79	THR	0	-0.046	-0.049	40.754	0.016	0.016	0.000	0.000	0.000	0.000
60	A	80	GLN	0	-0.044	-0.011	43.481	0.163	0.163	0.000	0.000	0.000	0.000
61	A	81	GLU	-1	-0.756	-0.857	37.858	-7.927	-7.927	0.000	0.000	0.000	0.000
62	A	82	GLY	0	0.066	0.050	38.562	-0.161	-0.161	0.000	0.000	0.000	0.000
63	A	83	VAL	0	0.005	-0.006	34.319	-0.124	-0.124	0.000	0.000	0.000	0.000
64	A	84	ILE	0	0.063	0.018	30.162	-0.170	-0.170	0.000	0.000	0.000	0.000
65	A	85	SER	0	-0.016	-0.007	32.159	-0.283	-0.283	0.000	0.000	0.000	0.000
66	A	86	PHE	0	-0.036	-0.008	33.197	-0.055	-0.055	0.000	0.000	0.000	0.000
67	A	87	TRP	0	-0.010	-0.007	27.047	-0.109	-0.109	0.000	0.000	0.000	0.000
68	A	88	ARG	1	0.829	0.918	28.583	8.206	8.206	0.000	0.000	0.000	0.000
69	A	89	GLY	0	0.050	0.013	28.721	0.095	0.095	0.000	0.000	0.000	0.000
70	A	90	ASN	0	-0.033	-0.027	23.585	-0.246	-0.246	0.000	0.000	0.000	0.000
71	A	91	THR	0	0.052	0.015	22.034	-0.258	-0.258	0.000	0.000	0.000	0.000
72	A	92	ALA	0	0.011	0.006	22.007	-0.531	-0.531	0.000	0.000	0.000	0.000
73	A	93	ASN	0	-0.030	-0.036	22.849	-0.405	-0.405	0.000	0.000	0.000	0.000
74	A	94	VAL	0	-0.018	0.010	18.046	-0.384	-0.384	0.000	0.000	0.000	0.000
75	A	95	ILE	0	-0.009	-0.011	17.668	-0.711	-0.711	0.000	0.000	0.000	0.000
76	A	96	ARG	1	0.911	0.945	18.182	11.855	11.855	0.000	0.000	0.000	0.000
77	A	97	TYR	0	-0.015	0.023	11.963	0.836	0.836	0.000	0.000	0.000	0.000
78	A	98	PHE	0	0.029	0.018	11.805	-0.205	-0.205	0.000	0.000	0.000	0.000
79	A	99	PRO	0	0.024	0.019	14.893	-0.555	-0.555	0.000	0.000	0.000	0.000
80	A	100	THR	0	-0.012	-0.030	17.675	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	101	GLN	0	0.007	0.010	14.249	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	102	ALA	0	0.019	0.019	14.354	-0.641	-0.641	0.000	0.000	0.000	0.000
83	A	103	LEU	0	0.000	-0.001	15.313	0.059	0.059	0.000	0.000	0.000	0.000
84	A	104	ASN	0	-0.074	-0.052	17.232	1.059	1.059	0.000	0.000	0.000	0.000
85	A	105	PHE	0	0.016	0.003	11.394	0.270	0.270	0.000	0.000	0.000	0.000
86	A	106	ALA	0	0.004	0.019	15.688	0.141	0.141	0.000	0.000	0.000	0.000
87	A	107	PHE	0	-0.002	-0.017	17.307	0.585	0.585	0.000	0.000	0.000	0.000
88	A	108	LYS	1	0.956	0.996	20.295	14.809	14.809	0.000	0.000	0.000	0.000
89	A	109	ASP	-1	-0.804	-0.910	18.765	-15.614	-15.614	0.000	0.000	0.000	0.000
90	A	110	LYS	1	0.958	0.981	19.592	15.815	15.815	0.000	0.000	0.000	0.000
91	A	111	ILE	0	0.022	0.008	23.570	0.537	0.537	0.000	0.000	0.000	0.000
92	A	112	LYS	1	0.819	0.903	21.314	14.846	14.846	0.000	0.000	0.000	0.000
93	A	113	ALA	0	0.005	0.006	25.410	0.384	0.384	0.000	0.000	0.000	0.000
94	A	114	MET	0	-0.051	-0.008	26.619	0.356	0.356	0.000	0.000	0.000	0.000
95	A	115	PHE	0	-0.030	-0.013	29.758	0.372	0.372	0.000	0.000	0.000	0.000
96	A	116	GLY	0	-0.024	0.001	29.775	0.233	0.233	0.000	0.000	0.000	0.000
97	A	117	PHE	0	0.016	0.002	30.769	0.201	0.201	0.000	0.000	0.000	0.000
98	A	118	LYS	1	0.845	0.919	30.824	9.625	9.625	0.000	0.000	0.000	0.000
99	A	119	LYS	1	0.822	0.878	33.685	9.270	9.270	0.000	0.000	0.000	0.000
100	A	120	GLU	-1	-0.863	-0.927	34.934	-8.960	-8.960	0.000	0.000	0.000	0.000
101	A	121	GLU	-1	-0.807	-0.890	34.314	-9.335	-9.335	0.000	0.000	0.000	0.000
102	A	122	GLY	0	0.016	0.007	38.556	0.188	0.188	0.000	0.000	0.000	0.000
103	A	123	TYR	0	-0.018	-0.023	39.148	-0.140	-0.140	0.000	0.000	0.000	0.000
104	A	124	ALA	0	0.039	0.011	39.537	-0.152	-0.152	0.000	0.000	0.000	0.000
105	A	125	LYS	1	0.955	0.991	37.859	7.987	7.987	0.000	0.000	0.000	0.000
106	A	126	TRP	0	-0.009	0.006	32.444	-0.141	-0.141	0.000	0.000	0.000	0.000
107	A	127	PHE	0	-0.002	-0.002	35.041	-0.264	-0.264	0.000	0.000	0.000	0.000
108	A	128	ALA	0	0.024	0.001	36.225	-0.166	-0.166	0.000	0.000	0.000	0.000
109	A	129	GLY	0	0.063	0.036	34.454	-0.105	-0.105	0.000	0.000	0.000	0.000
110	A	130	ASN	0	0.021	0.023	30.889	-0.719	-0.719	0.000	0.000	0.000	0.000
111	A	131	LEU	0	-0.050	-0.017	31.668	-0.323	-0.323	0.000	0.000	0.000	0.000
112	A	132	ALA	0	0.015	0.015	33.007	-0.176	-0.176	0.000	0.000	0.000	0.000
113	A	133	SER	0	0.010	0.004	28.072	-0.344	-0.344	0.000	0.000	0.000	0.000
114	A	134	GLY	0	-0.016	-0.024	28.140	-0.368	-0.368	0.000	0.000	0.000	0.000
115	A	135	GLY	0	0.010	0.000	29.032	-0.169	-0.169	0.000	0.000	0.000	0.000
116	A	136	ALA	0	0.013	0.014	29.451	-0.058	-0.058	0.000	0.000	0.000	0.000
117	A	137	ALA	0	0.028	0.007	24.620	-0.229	-0.229	0.000	0.000	0.000	0.000
118	A	138	GLY	0	-0.011	0.009	25.526	-0.399	-0.399	0.000	0.000	0.000	0.000
119	A	139	ALA	0	0.002	-0.008	27.643	-0.080	-0.080	0.000	0.000	0.000	0.000
120	A	140	LEU	0	0.016	0.011	23.647	0.036	0.036	0.000	0.000	0.000	0.000
121	A	141	SER	0	-0.022	-0.027	23.474	-0.537	-0.537	0.000	0.000	0.000	0.000
122	A	142	LEU	0	-0.040	-0.026	24.414	-0.104	-0.104	0.000	0.000	0.000	0.000
123	A	143	LEU	0	0.005	0.016	26.828	0.186	0.186	0.000	0.000	0.000	0.000
124	A	144	PHE	0	0.028	0.024	22.755	0.129	0.129	0.000	0.000	0.000	0.000
125	A	145	VAL	0	0.002	0.000	21.948	-0.250	-0.250	0.000	0.000	0.000	0.000
126	A	146	TYR	0	-0.017	-0.021	24.695	0.090	0.090	0.000	0.000	0.000	0.000
127	A	147	SER	0	0.039	0.008	26.790	0.195	0.195	0.000	0.000	0.000	0.000
128	A	148	LEU	0	-0.008	0.002	21.592	0.186	0.186	0.000	0.000	0.000	0.000
129	A	149	ASP	-1	-0.799	-0.875	26.171	-11.005	-11.005	0.000	0.000	0.000	0.000
130	A	150	TYR	0	-0.009	-0.011	28.513	0.319	0.319	0.000	0.000	0.000	0.000
131	A	151	ALA	0	0.012	0.000	27.826	0.237	0.237	0.000	0.000	0.000	0.000
132	A	152	ARG	1	0.759	0.871	27.078	10.355	10.355	0.000	0.000	0.000	0.000
133	A	153	THR	0	-0.001	-0.022	29.306	0.206	0.206	0.000	0.000	0.000	0.000
134	A	154	ARG	0	-0.009	-0.010	32.985	0.291	0.291	0.000	0.000	0.000	0.000
135	A	155	LEU	0	-0.024	-0.009	29.542	0.142	0.142	0.000	0.000	0.000	0.000
136	A	156	ALA	0	-0.056	-0.012	33.035	0.043	0.043	0.000	0.000	0.000	0.000
137	A	157	ALA	0	0.034	-0.015	34.505	0.147	0.147	0.000	0.000	0.000	0.000
138	A	158	ASP	-1	-0.701	-0.812	37.261	-7.558	-7.558	0.000	0.000	0.000	0.000
139	A	159	SER	0	-0.095	-0.055	37.268	-0.249	-0.249	0.000	0.000	0.000	0.000
140	A	160	LYS	0	-0.011	-0.033	40.784	0.014	0.014	0.000	0.000	0.000	0.000
141	A	161	SER	0	-0.035	-0.016	43.855	0.152	0.152	0.000	0.000	0.000	0.000
142	A	162	SER	0	0.029	0.011	46.576	-0.086	-0.086	0.000	0.000	0.000	0.000
143	A	163	LYS	1	0.950	0.973	48.091	6.002	6.002	0.000	0.000	0.000	0.000
144	A	164	LYS	1	0.924	0.977	45.083	6.162	6.162	0.000	0.000	0.000	0.000
145	A	165	GLY	0	0.085	0.025	42.682	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	166	GLY	0	-0.012	0.031	43.451	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	167	ALA	0	-0.001	-0.004	42.684	-0.168	-0.168	0.000	0.000	0.000	0.000
148	A	168	ARG	1	0.813	0.888	37.943	7.619	7.619	0.000	0.000	0.000	0.000
149	A	169	GLN	0	-0.008	-0.022	38.020	0.207	0.207	0.000	0.000	0.000	0.000
150	A	170	PHE	0	-0.029	-0.010	34.250	-0.085	-0.085	0.000	0.000	0.000	0.000
151	A	171	ASN	0	0.023	-0.001	34.468	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	172	GLY	0	0.019	0.005	30.274	-0.197	-0.197	0.000	0.000	0.000	0.000
153	A	173	LEU	0	0.011	-0.001	24.493	0.158	0.158	0.000	0.000	0.000	0.000
154	A	174	ILE	0	0.023	0.002	25.375	0.156	0.156	0.000	0.000	0.000	0.000
155	A	175	ASP	-1	-0.813	-0.886	29.281	-8.296	-8.296	0.000	0.000	0.000	0.000
156	A	176	VAL	0	-0.006	0.003	31.147	0.208	0.208	0.000	0.000	0.000	0.000
157	A	177	TYR	0	0.021	0.019	25.954	0.208	0.208	0.000	0.000	0.000	0.000
158	A	178	LYS	1	0.987	0.996	31.112	9.459	9.459	0.000	0.000	0.000	0.000
159	A	179	LYS	1	0.959	0.988	34.136	7.735	7.735	0.000	0.000	0.000	0.000
160	A	180	THR	0	-0.020	-0.007	34.599	0.259	0.259	0.000	0.000	0.000	0.000
161	A	181	LEU	0	-0.009	-0.006	31.613	0.166	0.166	0.000	0.000	0.000	0.000
162	A	182	LYS	1	0.948	0.973	36.143	7.351	7.351	0.000	0.000	0.000	0.000
163	A	183	SER	0	-0.057	-0.056	39.253	0.179	0.179	0.000	0.000	0.000	0.000
164	A	184	ASP	-1	-0.789	-0.861	38.888	-7.329	-7.329	0.000	0.000	0.000	0.000
165	A	185	GLY	0	0.040	0.038	37.392	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	186	VAL	0	0.034	-0.008	32.409	-0.103	-0.103	0.000	0.000	0.000	0.000
167	A	187	ALA	0	0.028	0.007	34.619	-0.168	-0.168	0.000	0.000	0.000	0.000
168	A	188	GLY	0	-0.012	-0.010	37.182	0.083	0.083	0.000	0.000	0.000	0.000
169	A	189	LEU	0	-0.030	0.000	30.604	-0.047	-0.047	0.000	0.000	0.000	0.000
170	A	190	TYR	0	-0.027	-0.033	28.057	-0.121	-0.121	0.000	0.000	0.000	0.000
171	A	191	ARG	1	0.911	0.967	33.713	7.776	7.776	0.000	0.000	0.000	0.000
172	A	192	GLY	0	0.063	0.034	36.224	-0.073	-0.073	0.000	0.000	0.000	0.000
173	A	193	PHE	0	0.006	0.002	30.128	0.017	0.017	0.000	0.000	0.000	0.000
174	A	194	LEU	0	0.072	0.044	34.841	-0.130	-0.130	0.000	0.000	0.000	0.000
175	A	195	PRO	0	0.028	0.010	37.137	-0.043	-0.043	0.000	0.000	0.000	0.000
176	A	196	SER	0	-0.040	-0.035	32.959	-0.150	-0.150	0.000	0.000	0.000	0.000
177	A	197	VAL	0	0.020	0.015	32.114	-0.198	-0.198	0.000	0.000	0.000	0.000
178	A	198	VAL	0	0.020	0.006	34.033	-0.066	-0.066	0.000	0.000	0.000	0.000
179	A	199	GLY	0	0.023	0.006	35.657	0.043	0.043	0.000	0.000	0.000	0.000
180	A	200	ILE	0	-0.035	-0.015	29.167	-0.061	-0.061	0.000	0.000	0.000	0.000
181	A	201	VAL	0	0.012	0.007	32.845	-0.112	-0.112	0.000	0.000	0.000	0.000
182	A	202	VAL	0	0.019	0.008	35.195	0.040	0.040	0.000	0.000	0.000	0.000
183	A	203	TYR	0	-0.018	-0.005	30.743	0.085	0.085	0.000	0.000	0.000	0.000
184	A	204	ARG	1	0.828	0.906	28.219	10.682	10.682	0.000	0.000	0.000	0.000
185	A	205	GLY	0	0.034	0.016	33.757	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	206	LEU	0	-0.013	-0.002	37.247	0.091	0.091	0.000	0.000	0.000	0.000
187	A	207	TYR	0	0.009	0.002	30.212	0.036	0.036	0.000	0.000	0.000	0.000
188	A	208	PHE	0	-0.041	-0.036	29.268	-0.114	-0.114	0.000	0.000	0.000	0.000
189	A	209	GLY	0	0.056	0.038	35.204	0.056	0.056	0.000	0.000	0.000	0.000
190	A	210	MET	0	-0.046	-0.011	37.917	0.107	0.107	0.000	0.000	0.000	0.000
191	A	211	TYR	0	-0.011	-0.017	30.938	0.011	0.011	0.000	0.000	0.000	0.000
192	A	212	ASP	-1	-0.785	-0.881	36.203	-9.010	-9.010	0.000	0.000	0.000	0.000
193	A	213	SER	0	-0.053	-0.030	38.173	0.194	0.194	0.000	0.000	0.000	0.000
194	A	214	LEU	0	-0.047	-0.018	39.922	0.213	0.213	0.000	0.000	0.000	0.000
195	A	215	LYS	0	0.001	0.021	34.191	0.262	0.262	0.000	0.000	0.000	0.000
196	A	228	LEU	0	0.040	0.012	32.499	0.080	0.080	0.000	0.000	0.000	0.000
197	A	229	ALA	0	0.062	0.026	36.244	-0.065	-0.065	0.000	0.000	0.000	0.000
198	A	230	SER	0	0.029	0.016	30.754	0.016	0.016	0.000	0.000	0.000	0.000
199	A	231	PHE	0	0.003	0.005	32.623	-0.105	-0.105	0.000	0.000	0.000	0.000
200	A	232	LEU	0	0.030	0.014	33.547	0.010	0.010	0.000	0.000	0.000	0.000
201	A	233	LEU	0	0.054	0.034	34.685	0.075	0.075	0.000	0.000	0.000	0.000
202	A	234	GLY	0	0.042	0.020	32.256	0.011	0.011	0.000	0.000	0.000	0.000
203	A	235	TRP	0	-0.018	0.000	33.136	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	236	VAL	0	0.037	0.023	35.007	0.087	0.087	0.000	0.000	0.000	0.000
205	A	237	VAL	0	0.018	0.020	34.425	0.132	0.132	0.000	0.000	0.000	0.000
206	A	238	THR	0	-0.018	-0.025	31.723	-0.050	-0.050	0.000	0.000	0.000	0.000
207	A	239	THR	0	-0.035	-0.009	34.301	0.059	0.059	0.000	0.000	0.000	0.000
208	A	240	GLY	0	0.045	0.034	37.518	0.156	0.156	0.000	0.000	0.000	0.000
209	A	241	ALA	0	0.046	0.022	35.348	0.137	0.137	0.000	0.000	0.000	0.000
210	A	242	SER	0	-0.080	-0.046	34.629	0.093	0.093	0.000	0.000	0.000	0.000
211	A	243	THR	0	-0.010	-0.033	36.539	0.132	0.132	0.000	0.000	0.000	0.000
212	A	244	CYS	0	-0.044	-0.027	40.235	0.203	0.203	0.000	0.000	0.000	0.000
213	A	245	SER	0	-0.011	-0.023	36.981	0.016	0.016	0.000	0.000	0.000	0.000
214	A	246	TYR	0	-0.046	-0.029	37.357	-0.175	-0.175	0.000	0.000	0.000	0.000
215	A	247	PRO	0	0.029	0.008	39.464	-0.048	-0.048	0.000	0.000	0.000	0.000
216	A	248	LEU	0	0.019	0.022	38.508	0.048	0.048	0.000	0.000	0.000	0.000
217	A	249	ASP	-1	-0.787	-0.863	34.382	-8.997	-8.997	0.000	0.000	0.000	0.000
218	A	250	THR	0	-0.011	-0.022	37.242	-0.136	-0.136	0.000	0.000	0.000	0.000
219	A	251	VAL	0	0.014	0.016	40.220	0.038	0.038	0.000	0.000	0.000	0.000
220	A	252	ARG	1	0.824	0.903	29.686	9.730	9.730	0.000	0.000	0.000	0.000
221	A	253	ARG	1	0.789	0.885	31.261	9.125	9.125	0.000	0.000	0.000	0.000
222	A	254	ARG	1	0.836	0.868	37.604	6.819	6.819	0.000	0.000	0.000	0.000
223	A	255	MET	0	0.000	0.009	39.461	0.067	0.067	0.000	0.000	0.000	0.000
224	A	256	MET	0	-0.077	-0.010	31.901	0.013	0.013	0.000	0.000	0.000	0.000
225	A	257	MET	0	-0.005	0.001	37.583	-0.092	-0.092	0.000	0.000	0.000	0.000
226	A	258	THR	0	-0.008	-0.011	40.069	0.132	0.132	0.000	0.000	0.000	0.000
227	A	259	SER	0	-0.022	-0.018	37.472	0.175	0.175	0.000	0.000	0.000	0.000
228	A	260	GLY	0	-0.047	-0.007	40.263	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	261	GLN	0	-0.007	0.004	41.891	0.067	0.067	0.000	0.000	0.000	0.000
230	A	262	ALA	0	0.033	0.016	45.246	-0.051	-0.051	0.000	0.000	0.000	0.000
231	A	263	VAL	0	0.002	0.013	48.272	0.063	0.063	0.000	0.000	0.000	0.000
232	A	264	LYS	1	0.817	0.885	42.710	6.921	6.921	0.000	0.000	0.000	0.000
233	A	265	TYR	0	-0.044	-0.041	44.001	0.166	0.166	0.000	0.000	0.000	0.000
234	A	266	ASP	-1	-0.848	-0.911	45.421	-6.427	-6.427	0.000	0.000	0.000	0.000
235	A	267	GLY	0	-0.012	-0.020	43.806	0.008	0.008	0.000	0.000	0.000	0.000
236	A	268	ALA	0	-0.005	-0.026	41.827	0.057	0.057	0.000	0.000	0.000	0.000
237	A	269	PHE	0	0.056	0.017	43.783	0.028	0.028	0.000	0.000	0.000	0.000
238	A	270	ASP	-1	-0.718	-0.825	47.250	-6.172	-6.172	0.000	0.000	0.000	0.000
239	A	271	CYS	0	-0.042	-0.005	44.296	0.043	0.043	0.000	0.000	0.000	0.000
240	A	272	LEU	0	0.022	0.006	46.057	0.064	0.064	0.000	0.000	0.000	0.000
241	A	273	ARG	1	0.908	0.948	47.416	6.011	6.011	0.000	0.000	0.000	0.000
242	A	274	LYS	1	0.806	0.882	49.823	6.326	6.326	0.000	0.000	0.000	0.000
243	A	275	ILE	0	-0.007	0.000	45.194	0.065	0.065	0.000	0.000	0.000	0.000
244	A	276	VAL	0	-0.032	-0.025	49.478	0.080	0.080	0.000	0.000	0.000	0.000
245	A	277	ALA	0	-0.002	-0.002	51.765	0.094	0.094	0.000	0.000	0.000	0.000
246	A	278	ALA	0	-0.013	0.008	52.743	0.104	0.104	0.000	0.000	0.000	0.000
247	A	279	GLU	-1	-0.776	-0.837	48.921	-6.426	-6.426	0.000	0.000	0.000	0.000
248	A	280	GLY	0	0.052	0.041	52.527	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	281	VAL	0	0.022	-0.011	49.717	-0.142	-0.142	0.000	0.000	0.000	0.000
250	A	282	GLY	0	0.019	0.011	48.664	-0.147	-0.147	0.000	0.000	0.000	0.000
251	A	283	SER	0	-0.048	-0.056	47.674	-0.194	-0.194	0.000	0.000	0.000	0.000
252	A	284	LEU	0	0.021	0.013	44.799	-0.183	-0.183	0.000	0.000	0.000	0.000
253	A	285	PHE	0	0.026	0.012	43.189	-0.240	-0.240	0.000	0.000	0.000	0.000
254	A	286	LYS	1	0.817	0.925	43.607	6.434	6.434	0.000	0.000	0.000	0.000
255	A	287	GLY	0	0.037	0.021	40.418	-0.174	-0.174	0.000	0.000	0.000	0.000
256	A	288	CYS	0	-0.010	0.004	39.463	-0.230	-0.230	0.000	0.000	0.000	0.000
257	A	289	GLY	0	0.043	0.017	39.420	-0.146	-0.146	0.000	0.000	0.000	0.000
258	A	290	ALA	0	0.026	0.005	37.921	-0.112	-0.112	0.000	0.000	0.000	0.000
259	A	291	ASN	0	0.039	0.020	34.226	-0.504	-0.504	0.000	0.000	0.000	0.000
260	A	292	ILE	0	0.026	0.025	34.835	-0.273	-0.273	0.000	0.000	0.000	0.000
261	A	293	LEU	0	0.004	0.005	35.843	-0.176	-0.176	0.000	0.000	0.000	0.000
262	A	294	ARG	1	0.880	0.925	29.409	9.640	9.640	0.000	0.000	0.000	0.000
263	A	295	GLY	0	-0.009	0.008	31.219	-0.367	-0.367	0.000	0.000	0.000	0.000
264	A	296	VAL	0	0.016	0.005	31.417	-0.309	-0.309	0.000	0.000	0.000	0.000
265	A	297	ALA	0	-0.004	0.008	31.248	-0.190	-0.190	0.000	0.000	0.000	0.000
266	A	298	GLY	0	-0.001	-0.002	27.538	-0.307	-0.307	0.000	0.000	0.000	0.000
267	A	299	ALA	0	0.003	-0.001	26.984	-0.431	-0.431	0.000	0.000	0.000	0.000
268	A	300	GLY	0	0.044	0.035	28.261	-0.235	-0.235	0.000	0.000	0.000	0.000
269	A	301	VAL	0	0.021	-0.001	24.514	-0.264	-0.264	0.000	0.000	0.000	0.000
270	A	302	ILE	0	-0.022	-0.015	21.341	-0.456	-0.456	0.000	0.000	0.000	0.000
271	A	303	SER	0	-0.036	-0.019	23.260	-0.440	-0.440	0.000	0.000	0.000	0.000
272	A	304	MET	0	0.012	-0.003	25.187	-0.231	-0.231	0.000	0.000	0.000	0.000
273	A	305	TYR	0	0.020	0.013	16.593	-0.567	-0.567	0.000	0.000	0.000	0.000
274	A	306	ASP	-1	-0.809	-0.894	20.263	-15.366	-15.366	0.000	0.000	0.000	0.000
275	A	307	GLN	0	-0.024	-0.012	21.140	-0.468	-0.468	0.000	0.000	0.000	0.000
276	A	308	LEU	0	0.017	0.005	20.742	-0.132	-0.132	0.000	0.000	0.000	0.000
277	A	309	GLN	0	0.012	-0.004	15.063	-0.420	-0.420	0.000	0.000	0.000	0.000
278	A	310	MET	0	-0.031	-0.013	17.892	-0.964	-0.964	0.000	0.000	0.000	0.000
279	A	311	ILE	0	-0.025	0.006	20.082	0.222	0.222	0.000	0.000	0.000	0.000
280	A	312	LEU	0	-0.035	-0.008	16.951	0.058	0.058	0.000	0.000	0.000	0.000
281	A	313	PHE	0	-0.033	-0.028	13.839	-1.222	-1.222	0.000	0.000	0.000	0.000
282	A	314	GLY	0	0.036	0.028	14.681	0.725	0.725	0.000	0.000	0.000	0.000
283	A	315	LYS	1	0.815	0.898	8.921	33.358	33.358	0.000	0.000	0.000	0.000
284	A	316	LYS	1	0.937	0.978	14.608	14.610	14.610	0.000	0.000	0.000	0.000
285	A	317	PHE	0	-0.043	-0.036	9.768	-1.475	-1.475	0.000	0.000	0.000	0.000
286	A	318	LYS	0	-0.063	-0.041	14.135	-3.188	-3.188	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:SER)