FMO DATABASE

FMODB ID: 3GYQL

Calculation Name: 1V54-B-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: B

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	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2566621.273675
FMO2-HF: Nuclear repulsion	2472878.400916
FMO2-HF: Total energy	-93742.872759
FMO2-MP2: Total energy	-94006.374593

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-235.042	-227.188	15.349	-8.897	-14.303	-0.098

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.808 / q_NPA : 0.912

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	B	3	TYR	0	0.008	0.005	2.582	-4.803	-1.750	1.785	-2.149	-2.689	-0.017
4	B	4	PRO	0	0.009	-0.019	4.281	3.515	3.685	0.000	-0.021	-0.148	0.000
10	B	10	GLN	0	0.016	0.007	1.918	-31.802	-31.631	6.307	-3.039	-3.438	-0.043
133	B	133	LEU	0	0.007	0.004	2.404	0.466	-1.305	5.660	-0.763	-3.126	-0.008
136	B	136	LEU	0	-0.024	-0.002	3.150	-2.209	-1.667	0.044	-0.121	-0.466	-0.001
167	B	167	SER	0	-0.014	-0.008	2.359	-3.507	-1.879	0.365	-0.969	-1.024	-0.011
168	B	168	LEU	0	0.026	0.006	4.844	4.157	4.205	-0.001	-0.009	-0.037	0.000
192	B	192	TYR	0	-0.061	-0.043	3.368	-12.143	-11.691	0.003	-0.101	-0.353	-0.001
193	B	193	TYR	0	-0.033	-0.043	2.660	-0.123	3.153	1.185	-1.601	-2.861	-0.016
194	B	194	GLY	0	-0.021	-0.018	3.942	-7.804	-7.519	0.001	-0.124	-0.161	-0.001
5	B	5	MET	0	-0.043	-0.032	7.271	0.697	0.697	0.000	0.000	0.000	0.000
6	B	6	GLN	0	0.011	0.033	5.916	-2.787	-2.787	0.000	0.000	0.000	0.000
7	B	7	LEU	0	-0.007	-0.006	9.781	0.860	0.860	0.000	0.000	0.000	0.000
8	B	8	GLY	0	0.016	0.010	11.267	1.810	1.810	0.000	0.000	0.000	0.000
9	B	9	PHE	0	0.013	0.003	8.668	-3.048	-3.048	0.000	0.000	0.000	0.000
11	B	11	ASP	-1	-0.875	-0.932	5.528	-33.869	-33.869	0.000	0.000	0.000	0.000
12	B	12	ALA	0	0.015	0.020	6.045	-5.055	-5.055	0.000	0.000	0.000	0.000
13	B	13	THR	0	-0.044	-0.018	6.347	-1.153	-1.153	0.000	0.000	0.000	0.000
14	B	14	SER	0	0.035	0.013	8.853	2.007	2.007	0.000	0.000	0.000	0.000
15	B	15	PRO	0	0.069	0.030	11.843	-0.451	-0.451	0.000	0.000	0.000	0.000
16	B	16	ILE	0	0.040	0.025	14.248	0.381	0.381	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.015	0.002	8.233	0.158	0.158	0.000	0.000	0.000	0.000
18	B	18	GLU	-1	-0.927	-0.988	11.680	-21.793	-21.793	0.000	0.000	0.000	0.000
19	B	19	GLU	-1	-0.854	-0.912	13.465	-14.651	-14.651	0.000	0.000	0.000	0.000
20	B	20	LEU	0	-0.002	-0.010	13.278	0.843	0.843	0.000	0.000	0.000	0.000
21	B	21	LEU	0	-0.042	-0.006	10.286	0.138	0.138	0.000	0.000	0.000	0.000
22	B	22	HIS	0	0.054	0.030	14.266	1.190	1.190	0.000	0.000	0.000	0.000
23	B	23	PHE	0	-0.010	-0.005	17.836	1.041	1.041	0.000	0.000	0.000	0.000
24	B	24	HIS	0	0.004	0.016	15.426	0.810	0.810	0.000	0.000	0.000	0.000
25	B	25	ASP	-1	-0.874	-0.942	16.663	-18.354	-18.354	0.000	0.000	0.000	0.000
26	B	26	HIS	0	-0.085	-0.043	18.865	0.830	0.830	0.000	0.000	0.000	0.000
27	B	27	THR	0	-0.014	-0.026	20.530	0.940	0.940	0.000	0.000	0.000	0.000
28	B	28	LEU	0	-0.017	-0.008	17.774	0.513	0.513	0.000	0.000	0.000	0.000
29	B	29	MET	0	-0.010	0.001	21.196	0.591	0.591	0.000	0.000	0.000	0.000
30	B	30	ILE	0	0.001	0.000	23.944	0.624	0.624	0.000	0.000	0.000	0.000
31	B	31	VAL	0	0.016	0.012	22.970	0.503	0.503	0.000	0.000	0.000	0.000
32	B	32	PHE	0	0.024	0.019	20.654	0.419	0.419	0.000	0.000	0.000	0.000
33	B	33	LEU	0	-0.014	0.021	25.923	0.520	0.520	0.000	0.000	0.000	0.000
34	B	34	ILE	0	0.014	0.003	28.820	0.474	0.474	0.000	0.000	0.000	0.000
35	B	35	SER	0	-0.040	-0.040	27.171	0.324	0.324	0.000	0.000	0.000	0.000
36	B	36	SER	0	-0.038	-0.040	29.621	0.427	0.427	0.000	0.000	0.000	0.000
37	B	37	LEU	0	0.015	0.018	31.245	0.384	0.384	0.000	0.000	0.000	0.000
38	B	38	VAL	0	0.011	0.000	33.191	0.351	0.351	0.000	0.000	0.000	0.000
39	B	39	LEU	0	-0.001	0.003	31.854	0.277	0.277	0.000	0.000	0.000	0.000
40	B	40	TYR	0	0.006	0.008	34.796	0.301	0.301	0.000	0.000	0.000	0.000
41	B	41	ILE	0	0.036	0.023	37.088	0.303	0.303	0.000	0.000	0.000	0.000
42	B	42	ILE	0	0.001	-0.001	36.093	0.256	0.256	0.000	0.000	0.000	0.000
43	B	43	SER	0	-0.063	-0.048	38.756	0.212	0.212	0.000	0.000	0.000	0.000
44	B	44	LEU	0	-0.007	0.008	40.593	0.231	0.231	0.000	0.000	0.000	0.000
45	B	45	MET	0	-0.039	-0.024	42.900	0.269	0.269	0.000	0.000	0.000	0.000
46	B	46	LEU	0	-0.031	-0.003	41.570	0.174	0.174	0.000	0.000	0.000	0.000
47	B	47	THR	0	-0.057	-0.038	43.699	0.118	0.118	0.000	0.000	0.000	0.000
48	B	48	THR	0	0.006	0.011	46.578	0.176	0.176	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.935	0.952	50.025	6.236	6.236	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.035	-0.005	53.100	0.129	0.129	0.000	0.000	0.000	0.000
51	B	51	THR	0	-0.001	-0.008	52.985	-0.082	-0.082	0.000	0.000	0.000	0.000
52	B	52	HIS	0	0.011	0.008	53.968	0.107	0.107	0.000	0.000	0.000	0.000
53	B	53	THR	0	0.017	0.002	54.123	-0.084	-0.084	0.000	0.000	0.000	0.000
54	B	54	SER	0	-0.028	0.001	56.241	0.050	0.050	0.000	0.000	0.000	0.000
55	B	55	THR	0	-0.003	-0.023	56.059	-0.085	-0.085	0.000	0.000	0.000	0.000
56	B	56	MET	0	-0.035	-0.004	51.763	0.018	0.018	0.000	0.000	0.000	0.000
57	B	57	ASP	-1	-0.892	-0.952	53.853	-6.017	-6.017	0.000	0.000	0.000	0.000
58	B	58	ALA	0	0.053	0.025	48.802	-0.090	-0.090	0.000	0.000	0.000	0.000
59	B	59	GLN	0	-0.045	-0.004	49.163	-0.220	-0.220	0.000	0.000	0.000	0.000
60	B	60	GLU	-1	-0.873	-0.943	50.033	-6.434	-6.434	0.000	0.000	0.000	0.000
61	B	61	VAL	0	-0.026	-0.026	44.888	-0.151	-0.151	0.000	0.000	0.000	0.000
62	B	62	GLU	-1	-0.853	-0.936	44.707	-7.428	-7.428	0.000	0.000	0.000	0.000
63	B	63	THR	0	-0.039	-0.023	43.856	-0.158	-0.158	0.000	0.000	0.000	0.000
64	B	64	ILE	0	-0.037	-0.016	41.480	-0.191	-0.191	0.000	0.000	0.000	0.000
65	B	65	TRP	0	-0.023	-0.009	39.571	-0.279	-0.279	0.000	0.000	0.000	0.000
66	B	66	THR	0	0.008	0.018	39.255	-0.206	-0.206	0.000	0.000	0.000	0.000
67	B	67	ILE	0	-0.028	-0.030	38.760	-0.228	-0.228	0.000	0.000	0.000	0.000
68	B	68	LEU	0	0.001	0.004	36.746	-0.188	-0.188	0.000	0.000	0.000	0.000
69	B	69	PRO	0	0.015	0.004	34.094	-0.297	-0.297	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.025	0.025	33.653	-0.296	-0.296	0.000	0.000	0.000	0.000
71	B	71	ILE	0	-0.006	-0.008	34.350	-0.204	-0.204	0.000	0.000	0.000	0.000
72	B	72	ILE	0	0.005	-0.002	29.737	-0.269	-0.269	0.000	0.000	0.000	0.000
73	B	73	LEU	0	0.006	0.002	29.360	-0.420	-0.420	0.000	0.000	0.000	0.000
74	B	74	ILE	0	-0.009	0.001	29.654	-0.311	-0.311	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.006	-0.016	29.231	-0.219	-0.219	0.000	0.000	0.000	0.000
76	B	76	ILE	0	0.008	0.028	24.161	-0.436	-0.436	0.000	0.000	0.000	0.000
77	B	77	ALA	0	0.007	-0.007	25.409	-0.438	-0.438	0.000	0.000	0.000	0.000
78	B	78	LEU	0	-0.007	-0.005	26.942	-0.178	-0.178	0.000	0.000	0.000	0.000
79	B	79	PRO	0	-0.039	-0.014	23.227	-0.150	-0.150	0.000	0.000	0.000	0.000
80	B	80	SER	0	0.020	0.022	22.160	-0.628	-0.628	0.000	0.000	0.000	0.000
81	B	81	LEU	0	0.012	-0.011	22.877	-0.282	-0.282	0.000	0.000	0.000	0.000
82	B	82	ARG	1	0.802	0.895	21.272	14.047	14.047	0.000	0.000	0.000	0.000
83	B	83	ILE	0	0.015	0.008	18.170	-0.070	-0.070	0.000	0.000	0.000	0.000
84	B	84	LEU	0	-0.006	-0.007	21.027	-0.291	-0.291	0.000	0.000	0.000	0.000
85	B	85	TYR	0	-0.014	-0.018	22.462	0.070	0.070	0.000	0.000	0.000	0.000
86	B	86	MET	0	-0.015	0.003	21.153	-0.161	-0.161	0.000	0.000	0.000	0.000
87	B	87	MET	0	-0.068	-0.041	17.204	-0.523	-0.523	0.000	0.000	0.000	0.000
88	B	88	ASP	-1	-0.961	-0.966	20.307	-12.552	-12.552	0.000	0.000	0.000	0.000
89	B	89	GLU	-1	-0.964	-0.961	23.266	-12.195	-12.195	0.000	0.000	0.000	0.000
90	B	90	ILE	0	-0.052	-0.034	23.907	-0.365	-0.365	0.000	0.000	0.000	0.000
91	B	91	ASN	0	0.005	-0.013	22.033	0.099	0.099	0.000	0.000	0.000	0.000
92	B	92	ASN	0	-0.074	-0.033	24.379	0.076	0.076	0.000	0.000	0.000	0.000
93	B	93	PRO	0	0.002	0.017	21.790	-0.021	-0.021	0.000	0.000	0.000	0.000
94	B	94	SER	0	-0.044	-0.034	22.474	0.461	0.461	0.000	0.000	0.000	0.000
95	B	95	LEU	0	-0.022	-0.002	18.672	0.147	0.147	0.000	0.000	0.000	0.000
96	B	96	THR	0	-0.047	-0.027	21.602	-0.484	-0.484	0.000	0.000	0.000	0.000
97	B	97	VAL	0	-0.009	0.003	17.391	0.252	0.252	0.000	0.000	0.000	0.000
98	B	98	LYS	1	0.851	0.912	19.777	11.877	11.877	0.000	0.000	0.000	0.000
99	B	99	THR	0	-0.059	-0.043	16.411	-0.654	-0.654	0.000	0.000	0.000	0.000
100	B	100	MET	0	0.023	0.029	19.500	0.176	0.176	0.000	0.000	0.000	0.000
101	B	101	GLY	0	-0.005	-0.016	18.826	-0.564	-0.564	0.000	0.000	0.000	0.000
102	B	102	HIS	1	0.872	0.934	19.721	14.261	14.261	0.000	0.000	0.000	0.000
103	B	103	GLN	0	-0.052	-0.056	20.036	-0.370	-0.370	0.000	0.000	0.000	0.000
104	B	104	TRP	0	-0.055	-0.069	18.070	0.636	0.636	0.000	0.000	0.000	0.000
105	B	105	TYR	0	-0.037	-0.007	17.072	-0.300	-0.300	0.000	0.000	0.000	0.000
106	B	106	TRP	0	0.001	-0.002	13.245	0.671	0.671	0.000	0.000	0.000	0.000
107	B	107	SER	0	0.085	0.052	17.502	0.117	0.117	0.000	0.000	0.000	0.000
108	B	108	TYR	0	-0.017	0.002	13.742	-1.017	-1.017	0.000	0.000	0.000	0.000
109	B	109	GLU	-1	-0.830	-0.913	19.590	-12.046	-12.046	0.000	0.000	0.000	0.000
110	B	110	TYR	0	-0.039	-0.040	16.217	-0.427	-0.427	0.000	0.000	0.000	0.000
111	B	111	THR	0	0.036	0.018	22.783	0.174	0.174	0.000	0.000	0.000	0.000
112	B	112	ASP	-1	-0.836	-0.908	24.561	-12.314	-12.314	0.000	0.000	0.000	0.000
113	B	113	TYR	0	-0.096	-0.055	25.318	0.509	0.509	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.885	-0.934	27.612	-9.753	-9.753	0.000	0.000	0.000	0.000
115	B	115	ASP	-1	-0.932	-0.971	27.661	-10.806	-10.806	0.000	0.000	0.000	0.000
116	B	116	LEU	0	-0.046	-0.004	21.870	-0.092	-0.092	0.000	0.000	0.000	0.000
117	B	117	SER	0	-0.041	-0.030	23.046	-0.379	-0.379	0.000	0.000	0.000	0.000
118	B	118	PHE	0	-0.003	0.002	16.589	0.119	0.119	0.000	0.000	0.000	0.000
119	B	119	ASP	-1	-0.827	-0.923	20.103	-13.967	-13.967	0.000	0.000	0.000	0.000
120	B	120	SER	0	-0.069	-0.050	14.381	-0.622	-0.622	0.000	0.000	0.000	0.000
121	B	121	TYR	0	0.042	0.009	16.193	-0.164	-0.164	0.000	0.000	0.000	0.000
122	B	122	MET	0	-0.045	0.003	11.810	-1.209	-1.209	0.000	0.000	0.000	0.000
123	B	123	ILE	0	0.007	0.012	12.402	1.343	1.343	0.000	0.000	0.000	0.000
124	B	124	PRO	0	0.022	0.021	13.567	-0.784	-0.784	0.000	0.000	0.000	0.000
125	B	125	THR	0	-0.019	-0.037	13.119	-0.534	-0.534	0.000	0.000	0.000	0.000
126	B	126	SER	0	-0.036	-0.020	14.511	-0.132	-0.132	0.000	0.000	0.000	0.000
127	B	127	GLU	-1	-0.939	-0.977	16.026	-13.722	-13.722	0.000	0.000	0.000	0.000
128	B	128	LEU	0	-0.060	-0.002	9.719	-0.339	-0.339	0.000	0.000	0.000	0.000
129	B	129	LYS	1	0.870	0.919	12.818	19.565	19.565	0.000	0.000	0.000	0.000
130	B	130	PRO	0	-0.025	-0.035	11.493	-1.072	-1.072	0.000	0.000	0.000	0.000
131	B	131	GLY	0	-0.003	0.004	8.467	0.127	0.127	0.000	0.000	0.000	0.000
132	B	132	GLU	-1	-0.823	-0.879	6.877	-22.669	-22.669	0.000	0.000	0.000	0.000
134	B	134	ARG	1	0.975	0.972	5.923	22.055	22.055	0.000	0.000	0.000	0.000
135	B	135	LEU	0	-0.058	-0.044	7.476	-1.559	-1.559	0.000	0.000	0.000	0.000
137	B	137	GLU	-1	-0.766	-0.871	6.909	-32.688	-32.688	0.000	0.000	0.000	0.000
138	B	138	VAL	0	-0.010	-0.007	8.920	0.993	0.993	0.000	0.000	0.000	0.000
139	B	139	ASP	-1	-0.834	-0.911	11.897	-17.375	-17.375	0.000	0.000	0.000	0.000
140	B	140	ASN	0	-0.064	-0.026	15.189	0.185	0.185	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.860	0.924	9.402	24.856	24.856	0.000	0.000	0.000	0.000
142	B	142	VAL	0	0.034	0.018	12.054	1.375	1.375	0.000	0.000	0.000	0.000
143	B	143	VAL	0	-0.010	0.008	12.557	-1.603	-1.603	0.000	0.000	0.000	0.000
144	B	144	LEU	0	0.004	0.001	12.237	1.017	1.017	0.000	0.000	0.000	0.000
145	B	145	PRO	0	-0.012	0.000	14.862	-0.595	-0.595	0.000	0.000	0.000	0.000
146	B	146	MET	0	-0.029	-0.016	14.179	-1.025	-1.025	0.000	0.000	0.000	0.000
147	B	147	GLU	-1	-0.952	-0.991	15.200	-15.623	-15.623	0.000	0.000	0.000	0.000
148	B	148	MET	0	-0.023	-0.002	17.248	1.110	1.110	0.000	0.000	0.000	0.000
149	B	149	THR	0	-0.006	0.004	17.374	-1.124	-1.124	0.000	0.000	0.000	0.000
150	B	150	ILE	0	-0.017	-0.009	15.706	0.892	0.892	0.000	0.000	0.000	0.000
151	B	151	ARG	1	0.889	0.931	18.526	12.315	12.315	0.000	0.000	0.000	0.000
152	B	152	MET	0	0.011	0.021	15.048	-0.182	-0.182	0.000	0.000	0.000	0.000
153	B	153	LEU	0	-0.039	-0.025	18.516	0.582	0.582	0.000	0.000	0.000	0.000
154	B	154	VAL	0	0.012	0.001	17.337	-0.274	-0.274	0.000	0.000	0.000	0.000
155	B	155	SER	0	-0.027	-0.032	20.296	0.732	0.732	0.000	0.000	0.000	0.000
156	B	156	SER	0	-0.032	-0.033	21.225	-0.711	-0.711	0.000	0.000	0.000	0.000
157	B	157	GLU	-1	-0.844	-0.933	23.357	-11.498	-11.498	0.000	0.000	0.000	0.000
158	B	158	ASP	-1	-0.798	-0.879	23.409	-12.792	-12.792	0.000	0.000	0.000	0.000
159	B	159	VAL	0	-0.074	-0.033	22.196	0.368	0.368	0.000	0.000	0.000	0.000
160	B	160	LEU	0	-0.005	0.004	21.827	-0.194	-0.194	0.000	0.000	0.000	0.000
161	B	161	HIS	1	0.809	0.869	17.451	15.390	15.390	0.000	0.000	0.000	0.000
162	B	162	SER	0	-0.055	-0.056	15.467	-0.028	-0.028	0.000	0.000	0.000	0.000
163	B	163	TRP	0	0.066	0.033	12.526	-1.783	-1.783	0.000	0.000	0.000	0.000
164	B	164	ALA	0	0.016	-0.009	10.015	0.585	0.585	0.000	0.000	0.000	0.000
165	B	165	VAL	0	0.039	0.013	6.020	-2.211	-2.211	0.000	0.000	0.000	0.000
166	B	166	PRO	0	-0.002	-0.007	5.210	0.750	0.750	0.000	0.000	0.000	0.000
169	B	169	GLY	0	0.008	0.020	8.213	3.492	3.492	0.000	0.000	0.000	0.000
170	B	170	LEU	0	-0.020	0.004	9.539	2.307	2.307	0.000	0.000	0.000	0.000
171	B	171	LYS	1	0.956	0.956	10.568	21.781	21.781	0.000	0.000	0.000	0.000
172	B	172	THR	0	-0.038	-0.013	13.405	1.327	1.327	0.000	0.000	0.000	0.000
173	B	173	ASP	-1	-0.812	-0.870	16.760	-16.901	-16.901	0.000	0.000	0.000	0.000
174	B	174	ALA	0	-0.001	0.003	18.402	0.517	0.517	0.000	0.000	0.000	0.000
175	B	175	ILE	0	-0.014	-0.013	20.124	0.282	0.282	0.000	0.000	0.000	0.000
176	B	176	PRO	0	0.018	0.023	23.705	0.097	0.097	0.000	0.000	0.000	0.000
177	B	177	GLY	0	-0.005	-0.010	26.499	0.279	0.279	0.000	0.000	0.000	0.000
178	B	178	ARG	1	0.857	0.918	25.366	12.306	12.306	0.000	0.000	0.000	0.000
179	B	179	LEU	0	0.028	0.031	24.071	-0.433	-0.433	0.000	0.000	0.000	0.000
180	B	180	ASN	0	0.000	0.009	21.479	0.879	0.879	0.000	0.000	0.000	0.000
181	B	181	GLN	0	0.035	0.017	21.611	-0.117	-0.117	0.000	0.000	0.000	0.000
182	B	182	THR	0	-0.002	0.009	15.890	-0.036	-0.036	0.000	0.000	0.000	0.000
183	B	183	THR	0	-0.010	-0.004	17.596	0.213	0.213	0.000	0.000	0.000	0.000
184	B	184	LEU	0	0.000	0.008	11.716	-1.335	-1.335	0.000	0.000	0.000	0.000
185	B	185	MET	0	0.023	0.015	14.007	1.003	1.003	0.000	0.000	0.000	0.000
186	B	186	SER	0	0.001	-0.008	10.667	-2.316	-2.316	0.000	0.000	0.000	0.000
187	B	187	SER	0	0.015	-0.009	12.431	1.628	1.628	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.865	0.931	7.027	35.763	35.763	0.000	0.000	0.000	0.000
189	B	189	PRO	0	0.057	0.037	11.374	-0.801	-0.801	0.000	0.000	0.000	0.000
190	B	190	GLY	0	-0.030	-0.007	8.343	-2.155	-2.155	0.000	0.000	0.000	0.000
191	B	191	LEU	0	-0.008	0.010	6.144	1.738	1.738	0.000	0.000	0.000	0.000
195	B	195	GLN	0	-0.034	-0.013	6.156	-0.331	-0.331	0.000	0.000	0.000	0.000
196	B	196	CYS	-1	-0.756	-0.773	9.366	-18.389	-18.389	0.000	0.000	0.000	0.000
197	B	197	SER	0	-0.076	-0.057	11.452	-0.654	-0.654	0.000	0.000	0.000	0.000
198	B	198	GLU	-1	-0.878	-0.938	13.765	-14.666	-14.666	0.000	0.000	0.000	0.000
199	B	199	ILE	0	-0.047	-0.017	17.597	-0.149	-0.149	0.000	0.000	0.000	0.000
200	B	200	CYS	0	-0.005	-0.021	17.350	0.788	0.788	0.000	0.000	0.000	0.000
201	B	201	GLY	0	0.003	0.006	20.621	0.469	0.469	0.000	0.000	0.000	0.000
202	B	202	SER	0	-0.025	-0.033	20.579	-0.615	-0.615	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.014	0.005	18.404	-0.212	-0.212	0.000	0.000	0.000	0.000
204	B	204	HIS	0	0.020	0.010	15.350	-0.517	-0.517	0.000	0.000	0.000	0.000
205	B	205	SER	0	-0.024	-0.024	13.524	-0.824	-0.824	0.000	0.000	0.000	0.000
206	B	206	PHE	0	-0.060	-0.044	12.454	-1.584	-1.584	0.000	0.000	0.000	0.000
207	B	207	MET	0	0.021	0.056	13.746	1.102	1.102	0.000	0.000	0.000	0.000
208	B	208	PRO	0	-0.031	-0.012	8.613	-0.454	-0.454	0.000	0.000	0.000	0.000
209	B	209	ILE	0	-0.010	0.013	8.655	1.992	1.992	0.000	0.000	0.000	0.000
210	B	210	VAL	0	0.002	-0.007	6.349	-5.119	-5.119	0.000	0.000	0.000	0.000
211	B	211	LEU	0	0.012	0.017	7.577	3.752	3.752	0.000	0.000	0.000	0.000
212	B	212	GLU	-1	-0.873	-0.950	8.213	-25.726	-25.726	0.000	0.000	0.000	0.000
213	B	213	LEU	0	-0.018	0.008	9.266	2.260	2.260	0.000	0.000	0.000	0.000
214	B	214	VAL	0	0.029	0.009	11.847	-0.112	-0.112	0.000	0.000	0.000	0.000
215	B	215	PRO	0	0.057	0.018	15.165	0.575	0.575	0.000	0.000	0.000	0.000
216	B	216	LEU	0	0.067	0.035	18.563	0.173	0.173	0.000	0.000	0.000	0.000
217	B	217	LYS	1	0.856	0.914	20.945	11.704	11.704	0.000	0.000	0.000	0.000
218	B	218	TYR	0	-0.043	-0.027	18.979	0.595	0.595	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.089	0.050	17.797	0.252	0.252	0.000	0.000	0.000	0.000
220	B	220	GLU	-1	-0.838	-0.911	19.874	-11.612	-11.612	0.000	0.000	0.000	0.000
221	B	221	LYS	1	0.891	0.943	23.461	12.415	12.415	0.000	0.000	0.000	0.000
222	B	222	TRP	0	0.031	0.022	18.054	0.263	0.263	0.000	0.000	0.000	0.000
223	B	223	SER	0	0.026	-0.006	21.686	0.121	0.121	0.000	0.000	0.000	0.000
224	B	224	ALA	0	-0.006	-0.009	23.104	0.315	0.315	0.000	0.000	0.000	0.000
225	B	225	SER	0	-0.144	-0.079	23.449	0.254	0.254	0.000	0.000	0.000	0.000
226	B	226	MET	0	-0.057	-0.020	19.588	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	227	LEU	-1	-0.924	-0.942	24.189	-11.003	-11.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)