FMO DATABASE

FMODB ID: JKJ39

Calculation Name: 1V54-C-Xray549

Preferred Name:

Target Type:

Ligand Name: cardiolipin | heme-a | (7r,17e,20e)-4-hydroxy-n,n,n-trimethyl-9-oxo-7-[(palmitoyloxy)methyl]-3,5,8-trioxa-4-phosphahexacosa-17,20-dien-1-aminium 4-oxide | tristearoylglycerol | (1s)-2-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(stearoyloxy)methyl]ethyl (5e,8e,11e,14e)-icosa-5,8,11,14-tetraenoate | (1r)-2-{[{[(2s)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(palmitoyloxy)methyl]ethyl (11e)-octadec-11-enoate | decyl-beta-d-maltopyranoside | cholic acid | phosphothreonine | n-acetyl-serine | n-formylmethionine | dinuclear copper ion | copper (ii) ion | zinc ion | unknown atom or ion

Ligand 3-letter code: CDL | HEA | PSC | TGL | PEK | PGV | DMU | CHD | TPO | SAC | FME | CUA | CU | ZN | UNX

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V54

Chain ID: C

ChEMBL ID:

UniProt ID: P00396

Base Structure: X-ray

Registration Date: 2025-10-11

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	259
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3329795.370887
FMO2-HF: Nuclear repulsion	3225869.873845
FMO2-HF: Total energy	-103925.497042
FMO2-MP2: Total energy	-104228.776027

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(C:3:HIS)

Summations of interaction energy for fragment #1(C:3:HIS)

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.
28.707	31.813	0.784	-1.425	-2.465	-0.004

Interaction energy analysis for fragmet #1(C:3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.896 / q_NPA : 0.941

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	C	5	THR	0	0.039	0.007	3.269	-4.038	-0.932	0.784	-1.425	-2.465	-0.004
4	C	6	HIS	0	0.045	0.043	5.650	5.691	5.691	0.000	0.000	0.000	0.000
5	C	7	ALA	0	0.038	0.016	6.361	-2.760	-2.760	0.000	0.000	0.000	0.000
6	C	8	TYR	0	0.021	0.015	8.373	2.352	2.352	0.000	0.000	0.000	0.000
7	C	9	HIS	0	-0.031	-0.031	8.093	-4.018	-4.018	0.000	0.000	0.000	0.000
8	C	10	MET	0	-0.026	-0.004	7.823	0.975	0.975	0.000	0.000	0.000	0.000
9	C	11	VAL	0	-0.006	0.001	10.229	-0.417	-0.417	0.000	0.000	0.000	0.000
10	C	12	ASN	0	0.023	0.015	12.399	-1.566	-1.566	0.000	0.000	0.000	0.000
11	C	13	PRO	0	0.006	-0.007	13.776	1.023	1.023	0.000	0.000	0.000	0.000
12	C	14	SER	0	0.024	0.015	16.975	0.515	0.515	0.000	0.000	0.000	0.000
13	C	15	PRO	0	0.029	0.015	20.198	0.157	0.157	0.000	0.000	0.000	0.000
14	C	16	TRP	0	-0.009	-0.015	21.431	0.643	0.643	0.000	0.000	0.000	0.000
15	C	17	PRO	0	0.029	0.005	22.317	0.486	0.486	0.000	0.000	0.000	0.000
16	C	18	LEU	0	0.010	0.023	25.376	0.397	0.397	0.000	0.000	0.000	0.000
17	C	19	THR	0	0.020	-0.026	27.676	0.276	0.276	0.000	0.000	0.000	0.000
18	C	20	GLY	0	0.023	0.024	28.245	0.375	0.375	0.000	0.000	0.000	0.000
19	C	21	ALA	0	0.013	0.017	29.542	0.376	0.376	0.000	0.000	0.000	0.000
20	C	22	LEU	0	0.013	0.000	31.471	0.343	0.343	0.000	0.000	0.000	0.000
21	C	23	SER	0	-0.026	-0.008	32.477	0.326	0.326	0.000	0.000	0.000	0.000
22	C	24	ALA	0	0.039	0.015	33.902	0.291	0.291	0.000	0.000	0.000	0.000
23	C	25	LEU	0	0.026	0.032	35.620	0.259	0.259	0.000	0.000	0.000	0.000
24	C	26	LEU	0	-0.013	0.006	36.496	0.283	0.283	0.000	0.000	0.000	0.000
25	C	27	MET	0	0.008	0.006	35.425	0.269	0.269	0.000	0.000	0.000	0.000
26	C	28	THR	0	-0.022	-0.016	39.327	0.232	0.232	0.000	0.000	0.000	0.000
27	C	29	SER	0	0.003	-0.010	41.462	0.237	0.237	0.000	0.000	0.000	0.000
28	C	30	GLY	0	-0.001	-0.016	42.723	0.193	0.193	0.000	0.000	0.000	0.000
29	C	31	LEU	0	-0.020	-0.009	42.751	0.162	0.162	0.000	0.000	0.000	0.000
30	C	32	THR	0	-0.017	-0.004	45.640	0.186	0.186	0.000	0.000	0.000	0.000
31	C	33	MET	0	-0.016	-0.015	47.227	0.139	0.139	0.000	0.000	0.000	0.000
32	C	34	TRP	0	-0.023	-0.009	47.759	0.083	0.083	0.000	0.000	0.000	0.000
33	C	35	PHE	0	-0.006	-0.021	47.740	0.108	0.108	0.000	0.000	0.000	0.000
34	C	36	HIS	0	0.001	0.009	50.765	0.179	0.179	0.000	0.000	0.000	0.000
35	C	37	PHE	0	-0.036	-0.023	51.119	0.092	0.092	0.000	0.000	0.000	0.000
36	C	38	ASN	0	-0.017	0.013	53.780	-0.017	-0.017	0.000	0.000	0.000	0.000
37	C	39	SER	0	0.026	0.013	50.401	-0.023	-0.023	0.000	0.000	0.000	0.000
38	C	40	MET	0	0.037	0.014	47.236	-0.125	-0.125	0.000	0.000	0.000	0.000
39	C	41	THR	0	-0.012	-0.009	45.719	-0.158	-0.158	0.000	0.000	0.000	0.000
40	C	42	LEU	0	0.030	0.005	42.298	-0.155	-0.155	0.000	0.000	0.000	0.000
41	C	43	LEU	0	0.039	0.039	41.696	-0.222	-0.222	0.000	0.000	0.000	0.000
42	C	44	MET	0	0.013	0.015	41.258	-0.187	-0.187	0.000	0.000	0.000	0.000
43	C	45	ILE	0	0.012	0.022	38.665	-0.209	-0.209	0.000	0.000	0.000	0.000
44	C	46	GLY	0	0.046	0.017	37.527	-0.274	-0.274	0.000	0.000	0.000	0.000
45	C	47	LEU	0	0.032	0.001	36.379	-0.282	-0.282	0.000	0.000	0.000	0.000
46	C	48	THR	0	-0.033	-0.022	36.043	-0.207	-0.207	0.000	0.000	0.000	0.000
47	C	49	THR	0	-0.019	-0.032	33.392	-0.298	-0.298	0.000	0.000	0.000	0.000
48	C	50	ASN	0	0.005	0.012	31.912	-0.309	-0.309	0.000	0.000	0.000	0.000
49	C	51	MET	0	0.019	0.010	31.193	-0.394	-0.394	0.000	0.000	0.000	0.000
50	C	52	LEU	0	-0.013	-0.011	30.651	-0.318	-0.318	0.000	0.000	0.000	0.000
51	C	53	THR	0	-0.013	0.000	26.937	-0.491	-0.491	0.000	0.000	0.000	0.000
52	C	54	MET	0	-0.018	-0.004	26.458	-0.484	-0.484	0.000	0.000	0.000	0.000
53	C	55	TYR	0	0.008	0.010	26.227	-0.419	-0.419	0.000	0.000	0.000	0.000
54	C	56	GLN	0	-0.027	-0.022	24.455	-0.547	-0.547	0.000	0.000	0.000	0.000
55	C	57	TRP	0	0.052	0.029	20.488	-0.437	-0.437	0.000	0.000	0.000	0.000
56	C	58	TRP	0	0.039	0.003	21.036	-0.555	-0.555	0.000	0.000	0.000	0.000
57	C	59	ARG	1	0.817	0.903	21.473	12.119	12.119	0.000	0.000	0.000	0.000
58	C	60	ASP	-1	-0.786	-0.858	18.059	-14.215	-14.215	0.000	0.000	0.000	0.000
59	C	61	VAL	0	0.064	0.034	16.949	-0.767	-0.767	0.000	0.000	0.000	0.000
60	C	62	ILE	0	-0.028	0.011	17.027	-0.451	-0.451	0.000	0.000	0.000	0.000
61	C	63	ARG	1	0.885	0.941	16.424	13.352	13.352	0.000	0.000	0.000	0.000
62	C	64	GLU	-1	-0.863	-0.934	12.972	-18.790	-18.790	0.000	0.000	0.000	0.000
63	C	65	SER	0	-0.048	-0.051	12.267	-0.926	-0.926	0.000	0.000	0.000	0.000
64	C	66	THR	0	-0.039	-0.030	13.972	-0.328	-0.328	0.000	0.000	0.000	0.000
65	C	67	PHE	0	-0.039	-0.029	15.110	0.260	0.260	0.000	0.000	0.000	0.000
66	C	68	GLN	0	-0.006	0.005	10.165	-1.280	-1.280	0.000	0.000	0.000	0.000
67	C	69	GLY	0	0.036	0.040	9.256	-1.664	-1.664	0.000	0.000	0.000	0.000
68	C	70	HIS	1	0.882	0.943	7.421	24.009	24.009	0.000	0.000	0.000	0.000
69	C	71	HIS	0	0.018	0.016	9.552	-1.010	-1.010	0.000	0.000	0.000	0.000
70	C	72	THR	0	0.050	0.009	8.439	1.653	1.653	0.000	0.000	0.000	0.000
71	C	73	PRO	0	0.054	0.012	11.542	0.839	0.839	0.000	0.000	0.000	0.000
72	C	74	ALA	0	0.021	0.020	12.470	0.946	0.946	0.000	0.000	0.000	0.000
73	C	75	VAL	0	0.011	0.013	11.007	0.828	0.828	0.000	0.000	0.000	0.000
74	C	76	GLN	0	0.014	0.007	14.082	1.587	1.587	0.000	0.000	0.000	0.000
75	C	77	LYS	1	0.931	0.969	16.952	13.819	13.819	0.000	0.000	0.000	0.000
76	C	78	GLY	0	0.032	0.019	17.339	0.648	0.648	0.000	0.000	0.000	0.000
77	C	79	LEU	0	-0.012	-0.014	16.651	0.657	0.657	0.000	0.000	0.000	0.000
78	C	80	ARG	1	0.783	0.884	19.985	12.821	12.821	0.000	0.000	0.000	0.000
79	C	81	TYR	0	0.048	0.015	21.439	0.311	0.311	0.000	0.000	0.000	0.000
80	C	82	GLY	0	0.014	0.013	22.539	0.390	0.390	0.000	0.000	0.000	0.000
81	C	83	MET	0	-0.022	-0.001	23.926	0.270	0.270	0.000	0.000	0.000	0.000
82	C	84	ILE	0	0.003	0.008	26.123	0.376	0.376	0.000	0.000	0.000	0.000
83	C	85	LEU	0	-0.001	-0.005	25.663	0.331	0.331	0.000	0.000	0.000	0.000
84	C	86	PHE	0	-0.002	0.011	27.999	0.244	0.244	0.000	0.000	0.000	0.000
85	C	87	ILE	0	0.038	0.025	29.710	0.305	0.305	0.000	0.000	0.000	0.000
86	C	88	ILE	0	0.004	0.003	31.266	0.290	0.290	0.000	0.000	0.000	0.000
87	C	89	SER	0	-0.061	-0.047	32.409	0.228	0.228	0.000	0.000	0.000	0.000
88	C	90	GLU	-1	-0.763	-0.851	33.301	-8.301	-8.301	0.000	0.000	0.000	0.000
89	C	91	VAL	0	0.020	0.006	35.881	0.260	0.260	0.000	0.000	0.000	0.000
90	C	92	LEU	0	-0.026	-0.004	37.313	0.242	0.242	0.000	0.000	0.000	0.000
91	C	93	PHE	0	-0.040	-0.003	38.210	0.191	0.191	0.000	0.000	0.000	0.000
92	C	94	PHE	0	0.008	-0.010	39.000	0.170	0.170	0.000	0.000	0.000	0.000
93	C	95	THR	0	-0.027	-0.019	41.721	0.218	0.218	0.000	0.000	0.000	0.000
94	C	96	GLY	0	0.001	0.008	43.593	0.168	0.168	0.000	0.000	0.000	0.000
95	C	97	PHE	0	-0.006	-0.010	42.912	0.182	0.182	0.000	0.000	0.000	0.000
96	C	98	PHE	0	0.026	0.012	44.440	0.137	0.137	0.000	0.000	0.000	0.000
97	C	99	TRP	0	-0.029	-0.004	46.740	0.077	0.077	0.000	0.000	0.000	0.000
98	C	100	ALA	0	0.005	-0.001	49.693	0.139	0.139	0.000	0.000	0.000	0.000
99	C	101	PHE	0	0.034	0.023	51.248	0.115	0.115	0.000	0.000	0.000	0.000
100	C	102	TYR	0	0.017	0.008	50.775	0.137	0.137	0.000	0.000	0.000	0.000
101	C	103	HIS	0	-0.051	-0.020	53.887	0.061	0.061	0.000	0.000	0.000	0.000
102	C	104	SER	0	-0.040	-0.048	55.405	0.116	0.116	0.000	0.000	0.000	0.000
103	C	105	SER	0	-0.011	-0.014	56.360	0.090	0.090	0.000	0.000	0.000	0.000
104	C	106	LEU	0	-0.039	-0.020	56.238	0.085	0.085	0.000	0.000	0.000	0.000
105	C	107	ALA	0	-0.056	-0.020	59.895	0.085	0.085	0.000	0.000	0.000	0.000
106	C	108	PRO	0	0.004	0.019	61.954	-0.021	-0.021	0.000	0.000	0.000	0.000
107	C	109	THR	0	-0.017	-0.030	62.455	0.053	0.053	0.000	0.000	0.000	0.000
108	C	110	PRO	0	0.018	-0.013	65.230	0.028	0.028	0.000	0.000	0.000	0.000
109	C	111	GLU	-1	-0.883	-0.920	65.719	-4.733	-4.733	0.000	0.000	0.000	0.000
110	C	112	LEU	0	-0.045	-0.010	61.913	-0.009	-0.009	0.000	0.000	0.000	0.000
111	C	113	GLY	0	0.026	0.011	66.256	0.016	0.016	0.000	0.000	0.000	0.000
112	C	114	GLY	0	-0.060	-0.019	67.569	0.051	0.051	0.000	0.000	0.000	0.000
113	C	115	CYS	0	-0.099	-0.044	66.839	0.017	0.017	0.000	0.000	0.000	0.000
114	C	116	TRP	0	-0.017	-0.015	57.581	-0.078	-0.078	0.000	0.000	0.000	0.000
115	C	117	PRO	0	0.059	0.032	62.060	0.026	0.026	0.000	0.000	0.000	0.000
116	C	118	PRO	0	-0.021	-0.008	61.850	0.072	0.072	0.000	0.000	0.000	0.000
117	C	119	THR	0	0.015	-0.008	64.828	0.045	0.045	0.000	0.000	0.000	0.000
118	C	120	GLY	0	-0.052	-0.022	67.511	-0.011	-0.011	0.000	0.000	0.000	0.000
119	C	121	ILE	0	-0.041	-0.012	61.479	-0.023	-0.023	0.000	0.000	0.000	0.000
120	C	122	HIS	0	-0.013	-0.006	63.855	0.051	0.051	0.000	0.000	0.000	0.000
121	C	123	PRO	0	-0.015	-0.006	60.045	-0.053	-0.053	0.000	0.000	0.000	0.000
122	C	124	LEU	0	-0.001	0.010	55.961	0.054	0.054	0.000	0.000	0.000	0.000
123	C	125	ASN	0	0.020	-0.004	59.356	-0.056	-0.056	0.000	0.000	0.000	0.000
124	C	126	PRO	0	0.057	0.021	56.630	-0.073	-0.073	0.000	0.000	0.000	0.000
125	C	127	LEU	0	-0.025	-0.014	56.372	-0.095	-0.095	0.000	0.000	0.000	0.000
126	C	128	GLU	-1	-0.875	-0.921	58.228	-4.976	-4.976	0.000	0.000	0.000	0.000
127	C	129	VAL	0	0.021	0.017	53.187	-0.093	-0.093	0.000	0.000	0.000	0.000
128	C	130	PRO	0	0.012	0.018	52.509	-0.143	-0.143	0.000	0.000	0.000	0.000
129	C	131	LEU	0	0.021	0.032	51.872	-0.145	-0.145	0.000	0.000	0.000	0.000
130	C	132	LEU	0	-0.019	0.006	51.572	-0.105	-0.105	0.000	0.000	0.000	0.000
131	C	133	ASN	0	0.043	0.009	48.737	-0.145	-0.145	0.000	0.000	0.000	0.000
132	C	134	THR	0	0.006	0.006	47.468	-0.193	-0.193	0.000	0.000	0.000	0.000
133	C	135	SER	0	-0.074	-0.046	47.429	-0.101	-0.101	0.000	0.000	0.000	0.000
134	C	136	VAL	0	-0.016	-0.010	45.254	-0.115	-0.115	0.000	0.000	0.000	0.000
135	C	137	LEU	0	-0.005	0.008	41.831	-0.164	-0.164	0.000	0.000	0.000	0.000
136	C	138	LEU	0	0.078	0.062	42.435	-0.161	-0.161	0.000	0.000	0.000	0.000
137	C	139	ALA	0	-0.020	-0.008	43.152	-0.120	-0.120	0.000	0.000	0.000	0.000
138	C	140	SER	0	-0.052	-0.034	40.129	-0.182	-0.182	0.000	0.000	0.000	0.000
139	C	141	GLY	0	0.067	0.033	38.600	-0.232	-0.232	0.000	0.000	0.000	0.000
140	C	142	VAL	0	0.003	0.006	38.610	-0.189	-0.189	0.000	0.000	0.000	0.000
141	C	143	SER	0	-0.008	-0.026	38.943	-0.089	-0.089	0.000	0.000	0.000	0.000
142	C	144	ILE	0	0.009	0.010	32.756	-0.200	-0.200	0.000	0.000	0.000	0.000
143	C	145	THR	0	0.004	-0.012	34.254	-0.350	-0.350	0.000	0.000	0.000	0.000
144	C	146	TRP	0	0.028	0.020	35.233	-0.110	-0.110	0.000	0.000	0.000	0.000
145	C	147	ALA	0	0.012	0.006	33.329	-0.136	-0.136	0.000	0.000	0.000	0.000
146	C	148	HIS	0	0.004	-0.009	27.625	-0.287	-0.287	0.000	0.000	0.000	0.000
147	C	149	HIS	0	-0.036	-0.019	30.662	-0.294	-0.294	0.000	0.000	0.000	0.000
148	C	150	SER	0	-0.005	-0.005	32.177	-0.068	-0.068	0.000	0.000	0.000	0.000
149	C	151	LEU	0	-0.058	-0.030	26.056	-0.184	-0.184	0.000	0.000	0.000	0.000
150	C	152	MET	0	-0.082	-0.041	27.389	-0.430	-0.430	0.000	0.000	0.000	0.000
151	C	153	GLU	-1	-0.919	-0.963	28.492	-8.508	-8.508	0.000	0.000	0.000	0.000
152	C	154	GLY	0	-0.025	-0.006	28.661	0.012	0.012	0.000	0.000	0.000	0.000
153	C	155	ASP	-1	-0.816	-0.879	29.558	-8.021	-8.021	0.000	0.000	0.000	0.000
154	C	156	ARG	1	0.842	0.885	28.796	9.394	9.394	0.000	0.000	0.000	0.000
155	C	157	LYS	1	0.929	0.970	31.688	7.313	7.313	0.000	0.000	0.000	0.000
156	C	158	HIS	0	-0.014	-0.052	35.406	0.279	0.279	0.000	0.000	0.000	0.000
157	C	159	MET	0	-0.002	0.032	28.676	0.120	0.120	0.000	0.000	0.000	0.000
158	C	160	LEU	0	-0.024	-0.016	31.813	0.029	0.029	0.000	0.000	0.000	0.000
159	C	161	GLN	0	-0.010	-0.003	34.460	0.135	0.135	0.000	0.000	0.000	0.000
160	C	162	ALA	0	0.057	0.042	36.222	0.127	0.127	0.000	0.000	0.000	0.000
161	C	163	LEU	0	0.003	0.013	31.380	0.040	0.040	0.000	0.000	0.000	0.000
162	C	164	PHE	0	-0.010	-0.007	35.502	0.038	0.038	0.000	0.000	0.000	0.000
163	C	165	ILE	0	0.007	0.011	38.050	0.125	0.125	0.000	0.000	0.000	0.000
164	C	166	THR	0	0.016	0.006	36.312	0.099	0.099	0.000	0.000	0.000	0.000
165	C	167	ILE	0	-0.030	-0.013	34.381	0.045	0.045	0.000	0.000	0.000	0.000
166	C	168	THR	0	-0.048	-0.026	38.589	0.124	0.124	0.000	0.000	0.000	0.000
167	C	169	LEU	0	-0.018	-0.001	42.040	0.136	0.136	0.000	0.000	0.000	0.000
168	C	170	GLY	0	0.043	0.024	40.354	0.086	0.086	0.000	0.000	0.000	0.000
169	C	171	VAL	0	-0.020	-0.007	40.855	0.072	0.072	0.000	0.000	0.000	0.000
170	C	172	TYR	0	-0.004	-0.001	43.234	0.118	0.118	0.000	0.000	0.000	0.000
171	C	173	PHE	0	0.084	0.035	44.287	0.093	0.093	0.000	0.000	0.000	0.000
172	C	174	THR	0	-0.045	-0.039	43.020	0.048	0.048	0.000	0.000	0.000	0.000
173	C	175	LEU	0	-0.046	-0.029	45.610	0.082	0.082	0.000	0.000	0.000	0.000
174	C	176	LEU	0	-0.005	0.008	48.682	0.126	0.126	0.000	0.000	0.000	0.000
175	C	177	GLN	0	0.017	0.004	47.452	0.169	0.169	0.000	0.000	0.000	0.000
176	C	178	ALA	0	-0.038	-0.023	48.760	0.056	0.056	0.000	0.000	0.000	0.000
177	C	179	SER	0	-0.004	0.001	50.569	0.100	0.100	0.000	0.000	0.000	0.000
178	C	180	GLU	-1	-0.862	-0.952	52.857	-5.407	-5.407	0.000	0.000	0.000	0.000
179	C	181	TYR	0	-0.104	-0.086	49.307	0.002	0.002	0.000	0.000	0.000	0.000
180	C	182	TYR	0	-0.104	-0.032	53.992	0.029	0.029	0.000	0.000	0.000	0.000
181	C	183	GLU	-1	-0.897	-0.962	56.670	-5.034	-5.034	0.000	0.000	0.000	0.000
182	C	184	ALA	0	-0.037	0.003	57.155	0.086	0.086	0.000	0.000	0.000	0.000
183	C	185	PRO	0	-0.035	-0.009	59.135	0.019	0.019	0.000	0.000	0.000	0.000
184	C	186	PHE	0	-0.030	-0.004	56.421	0.045	0.045	0.000	0.000	0.000	0.000
185	C	187	THR	0	0.003	-0.033	57.752	-0.107	-0.107	0.000	0.000	0.000	0.000
186	C	188	ILE	0	-0.031	-0.029	51.695	-0.005	-0.005	0.000	0.000	0.000	0.000
187	C	189	SER	0	-0.021	-0.016	55.821	-0.036	-0.036	0.000	0.000	0.000	0.000
188	C	190	ASP	-1	-0.804	-0.854	58.885	-4.986	-4.986	0.000	0.000	0.000	0.000
189	C	191	GLY	0	0.024	0.001	60.400	-0.006	-0.006	0.000	0.000	0.000	0.000
190	C	192	VAL	0	0.010	-0.001	56.493	-0.094	-0.094	0.000	0.000	0.000	0.000
191	C	193	TYR	0	0.056	0.045	56.373	-0.112	-0.112	0.000	0.000	0.000	0.000
192	C	194	GLY	0	0.055	0.038	56.127	-0.093	-0.093	0.000	0.000	0.000	0.000
193	C	195	SER	0	-0.033	-0.030	54.124	-0.128	-0.128	0.000	0.000	0.000	0.000
194	C	196	THR	0	-0.077	-0.065	51.927	-0.136	-0.136	0.000	0.000	0.000	0.000
195	C	197	PHE	0	0.068	0.041	51.154	-0.151	-0.151	0.000	0.000	0.000	0.000
196	C	198	PHE	0	0.000	0.020	50.909	-0.154	-0.154	0.000	0.000	0.000	0.000
197	C	199	VAL	0	-0.035	-0.005	47.252	-0.152	-0.152	0.000	0.000	0.000	0.000
198	C	200	ALA	0	-0.003	0.001	46.608	-0.181	-0.181	0.000	0.000	0.000	0.000
199	C	201	THR	0	0.022	-0.009	45.869	-0.164	-0.164	0.000	0.000	0.000	0.000
200	C	202	GLY	0	0.062	0.056	46.265	-0.085	-0.085	0.000	0.000	0.000	0.000
201	C	203	PHE	0	-0.034	-0.032	41.439	-0.211	-0.211	0.000	0.000	0.000	0.000
202	C	204	HIS	0	-0.025	0.001	41.419	-0.137	-0.137	0.000	0.000	0.000	0.000
203	C	205	GLY	0	0.090	0.042	41.675	-0.142	-0.142	0.000	0.000	0.000	0.000
204	C	206	LEU	0	-0.023	-0.011	38.882	-0.134	-0.134	0.000	0.000	0.000	0.000
205	C	207	HIS	1	0.779	0.850	36.391	7.764	7.764	0.000	0.000	0.000	0.000
206	C	208	VAL	0	0.056	0.043	37.317	-0.239	-0.239	0.000	0.000	0.000	0.000
207	C	209	ILE	0	0.044	0.039	38.368	-0.151	-0.151	0.000	0.000	0.000	0.000
208	C	210	ILE	0	-0.017	0.004	33.124	-0.200	-0.200	0.000	0.000	0.000	0.000
209	C	211	GLY	0	0.026	0.003	33.792	-0.261	-0.261	0.000	0.000	0.000	0.000
210	C	212	SER	0	0.016	-0.012	34.074	-0.122	-0.122	0.000	0.000	0.000	0.000
211	C	213	THR	0	-0.052	-0.030	32.475	-0.084	-0.084	0.000	0.000	0.000	0.000
212	C	214	PHE	0	-0.037	-0.014	26.097	-0.302	-0.302	0.000	0.000	0.000	0.000
213	C	215	LEU	0	0.056	0.027	29.993	-0.309	-0.309	0.000	0.000	0.000	0.000
214	C	216	ILE	0	0.046	0.021	31.932	-0.110	-0.110	0.000	0.000	0.000	0.000
215	C	217	VAL	0	-0.042	-0.019	26.716	-0.165	-0.165	0.000	0.000	0.000	0.000
216	C	218	CYS	0	-0.071	-0.035	27.438	-0.383	-0.383	0.000	0.000	0.000	0.000
217	C	219	PHE	0	0.052	0.028	28.516	-0.147	-0.147	0.000	0.000	0.000	0.000
218	C	220	PHE	0	0.019	-0.002	29.566	-0.064	-0.064	0.000	0.000	0.000	0.000
219	C	221	ARG	1	0.855	0.922	19.800	12.243	12.243	0.000	0.000	0.000	0.000
220	C	222	GLN	0	0.038	0.033	25.841	-0.520	-0.520	0.000	0.000	0.000	0.000
221	C	223	LEU	0	-0.004	0.003	27.983	-0.047	-0.047	0.000	0.000	0.000	0.000
222	C	224	LYS	1	0.893	0.950	25.430	10.004	10.004	0.000	0.000	0.000	0.000
223	C	225	PHE	0	0.008	-0.003	24.677	-0.294	-0.294	0.000	0.000	0.000	0.000
224	C	226	HIS	0	-0.002	0.006	21.460	-0.442	-0.442	0.000	0.000	0.000	0.000
225	C	227	PHE	0	-0.029	0.000	20.836	-0.596	-0.596	0.000	0.000	0.000	0.000
226	C	228	THR	0	0.033	0.022	19.682	0.161	0.161	0.000	0.000	0.000	0.000
227	C	229	SER	0	0.077	0.043	22.615	-0.135	-0.135	0.000	0.000	0.000	0.000
228	C	230	ASN	0	-0.034	-0.021	20.619	-0.082	-0.082	0.000	0.000	0.000	0.000
229	C	231	HIS	0	-0.071	-0.037	14.789	0.578	0.578	0.000	0.000	0.000	0.000
230	C	232	HIS	1	0.910	0.939	19.845	11.399	11.399	0.000	0.000	0.000	0.000
231	C	233	PHE	0	0.010	0.010	20.197	0.265	0.265	0.000	0.000	0.000	0.000
232	C	234	GLY	0	-0.005	-0.001	22.032	0.273	0.273	0.000	0.000	0.000	0.000
233	C	235	PHE	0	0.065	0.027	23.746	0.255	0.255	0.000	0.000	0.000	0.000
234	C	236	GLU	-1	-0.802	-0.883	24.711	-11.016	-11.016	0.000	0.000	0.000	0.000
235	C	237	ALA	0	-0.020	-0.008	24.808	0.276	0.276	0.000	0.000	0.000	0.000
236	C	238	ALA	0	0.027	0.007	26.824	0.287	0.287	0.000	0.000	0.000	0.000
237	C	239	ALA	0	0.046	0.007	29.577	0.307	0.307	0.000	0.000	0.000	0.000
238	C	240	TRP	0	-0.057	-0.037	25.303	-0.013	-0.013	0.000	0.000	0.000	0.000
239	C	241	TYR	0	-0.052	-0.049	30.800	0.225	0.225	0.000	0.000	0.000	0.000
240	C	242	TRP	0	-0.004	-0.006	32.594	0.124	0.124	0.000	0.000	0.000	0.000
241	C	243	HIS	0	0.017	0.007	34.112	0.289	0.289	0.000	0.000	0.000	0.000
242	C	244	PHE	0	-0.037	-0.010	34.861	0.171	0.171	0.000	0.000	0.000	0.000
243	C	245	VAL	0	0.013	0.002	36.511	0.191	0.191	0.000	0.000	0.000	0.000
244	C	246	ASP	-1	-0.854	-0.925	38.795	-6.852	-6.852	0.000	0.000	0.000	0.000
245	C	247	VAL	0	0.011	0.001	39.783	0.183	0.183	0.000	0.000	0.000	0.000
246	C	248	VAL	0	-0.033	-0.018	40.058	0.160	0.160	0.000	0.000	0.000	0.000
247	C	249	TRP	0	0.003	-0.010	42.592	0.115	0.115	0.000	0.000	0.000	0.000
248	C	250	LEU	0	0.003	0.001	44.064	0.181	0.181	0.000	0.000	0.000	0.000
249	C	251	PHE	0	-0.008	-0.004	43.425	0.139	0.139	0.000	0.000	0.000	0.000
250	C	252	LEU	0	-0.004	0.002	45.572	0.137	0.137	0.000	0.000	0.000	0.000
251	C	253	TYR	0	-0.061	-0.032	48.617	0.130	0.130	0.000	0.000	0.000	0.000
252	C	254	VAL	0	0.019	-0.004	50.393	0.133	0.133	0.000	0.000	0.000	0.000
253	C	255	SER	0	-0.048	-0.026	49.977	0.115	0.115	0.000	0.000	0.000	0.000
254	C	256	ILE	0	-0.014	-0.015	50.280	0.082	0.082	0.000	0.000	0.000	0.000
255	C	257	TYR	0	0.006	0.003	50.447	0.031	0.031	0.000	0.000	0.000	0.000
256	C	258	TRP	0	-0.013	0.005	54.361	0.059	0.059	0.000	0.000	0.000	0.000
257	C	259	TRP	0	-0.059	-0.028	55.701	0.078	0.078	0.000	0.000	0.000	0.000
258	C	260	GLY	0	-0.013	-0.003	56.526	0.067	0.067	0.000	0.000	0.000	0.000
259	C	261	SER	-1	-0.883	-0.942	57.908	-4.955	-4.955	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:3:HIS)