FMO DATABASE

FMODB ID: JVVY9

Calculation Name: 2PCQ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol | potassium ion

Ligand 3-letter code: GOL | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PCQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKB1

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	283
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3936609.732598
FMO2-HF: Nuclear repulsion	3830187.533424
FMO2-HF: Total energy	-106422.199174
FMO2-MP2: Total energy	-106739.94404

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:1:MET)

Summations of interaction energy for fragment #1(A: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.
-150.182	-137.542	23.756	-14.117	-22.28	-0.143

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.778 / q_NPA : 0.900

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	3	LEU	0	0.016	0.014	2.345	1.770	3.312	2.857	-1.250	-3.148	-0.005
4	A	4	PRO	0	0.014	0.021	5.320	0.809	0.822	-0.001	-0.003	-0.008	0.000
33	A	33	ASP	-1	-0.810	-0.909	2.091	-74.615	-71.170	6.367	-4.423	-5.389	-0.049
34	A	34	GLY	0	0.030	0.011	4.157	3.653	4.045	0.003	-0.053	-0.343	0.000
90	A	90	MET	0	-0.057	-0.025	2.998	-0.499	-0.097	0.044	-0.064	-0.382	0.000
172	A	172	ARG	1	0.832	0.875	2.450	42.958	43.264	0.971	-0.276	-1.002	0.001
174	A	174	TYR	0	-0.047	-0.053	2.035	-25.935	-25.538	9.338	-3.688	-6.047	-0.043
190	A	190	GLU	-1	-0.716	-0.793	2.795	-70.687	-68.393	0.391	-1.074	-1.611	-0.012
191	A	191	GLY	0	-0.028	-0.038	2.314	-31.839	-29.693	2.941	-2.756	-2.332	-0.024
192	A	192	GLY	0	0.012	0.009	3.238	15.573	15.616	0.028	0.272	-0.342	0.000
205	A	205	ARG	1	0.794	0.873	3.254	44.642	45.388	0.054	-0.301	-0.500	-0.003
208	A	208	LEU	0	-0.024	-0.017	2.308	-3.840	-3.015	0.764	-0.496	-1.093	-0.008
212	A	212	ARG	1	0.804	0.895	4.070	51.522	51.611	-0.001	-0.005	-0.083	0.000
5	A	5	PRO	0	-0.063	-0.032	9.172	0.799	0.799	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.026	0.025	11.806	1.092	1.092	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.027	-0.011	14.027	0.546	0.546	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.020	-0.007	17.781	-0.075	-0.075	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.045	0.000	20.099	0.415	0.415	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.043	0.020	23.032	0.201	0.201	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.730	-0.850	26.699	-9.679	-9.679	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.897	0.942	29.872	9.384	9.384	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.875	-0.919	32.253	-8.696	-8.696	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.005	-0.002	30.060	0.095	0.095	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.790	0.867	30.108	8.862	8.862	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.012	-0.013	23.392	-0.227	-0.227	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.852	-0.917	25.714	-10.899	-10.899	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.807	-0.912	23.975	-11.461	-11.461	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.874	-0.926	23.333	-11.291	-11.291	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.027	0.021	23.220	-0.462	-0.462	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.013	-0.018	17.272	-0.771	-0.771	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.806	0.890	18.581	11.168	11.168	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.907	-0.948	18.694	-12.962	-12.962	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.002	-0.008	16.485	-0.639	-0.639	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.001	-0.008	14.436	-1.089	-1.089	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.047	-0.034	13.966	-0.817	-0.817	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.005	0.007	15.884	-0.294	-0.294	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.006	0.001	12.022	-0.671	-0.671	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.793	-0.888	9.830	-22.887	-22.887	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.023	-0.014	9.699	-2.198	-2.198	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.009	0.000	10.566	-1.018	-1.018	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.032	0.003	5.934	-2.373	-2.373	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.007	-0.001	5.872	-1.233	-1.233	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.036	-0.008	7.868	-0.922	-0.922	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.050	0.030	9.569	1.122	1.122	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.032	-0.044	13.182	-0.326	-0.326	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.068	0.033	13.236	-0.087	-0.087	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.019	-0.013	13.937	0.601	0.601	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.041	-0.038	15.355	1.297	1.297	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.064	0.030	16.640	0.349	0.349	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.754	-0.857	17.374	-12.301	-12.301	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.083	0.047	19.148	0.541	0.541	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.020	-0.015	20.233	0.446	0.446	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.100	-0.057	23.030	0.567	0.567	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.024	0.014	21.469	0.428	0.428	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.007	-0.013	25.305	0.062	0.062	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.026	-0.012	25.202	-0.291	-0.291	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.844	-0.907	25.315	-10.289	-10.289	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.734	-0.824	25.845	-10.695	-10.695	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.762	0.858	20.636	11.965	11.965	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.066	0.042	21.148	-0.538	-0.538	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.723	0.838	22.399	10.126	10.126	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.065	0.027	21.883	-0.073	-0.073	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.017	-0.006	15.341	-0.485	-0.485	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.925	0.966	18.974	10.831	10.831	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.006	0.035	21.604	0.167	0.167	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.002	0.019	15.616	-0.114	-0.114	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.816	0.878	17.112	13.548	13.548	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.006	0.019	11.906	0.156	0.156	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.914	0.943	12.692	17.656	17.656	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.766	0.896	7.297	27.282	27.282	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.016	-0.005	4.945	0.850	0.850	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.003	0.003	5.894	-2.929	-2.929	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.000	0.003	5.087	0.859	0.859	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.013	0.004	8.486	0.818	0.818	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.002	0.003	12.278	-0.164	-0.164	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.044	-0.016	13.999	1.046	1.046	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.013	-0.018	15.844	-0.060	-0.060	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.817	-0.899	19.708	-11.862	-11.862	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.817	-0.907	22.936	-11.690	-11.690	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.039	-0.042	25.899	0.224	0.224	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.040	0.013	23.078	-0.218	-0.218	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.031	0.005	25.044	-0.210	-0.210	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.020	0.035	25.591	0.014	0.014	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.004	0.000	20.959	-0.244	-0.244	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.924	-0.958	21.132	-10.787	-10.787	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.033	0.018	22.161	-0.196	-0.196	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.019	0.014	19.082	-0.255	-0.255	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.008	0.000	17.119	-0.626	-0.626	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.013	-0.013	17.758	-0.382	-0.382	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.804	-0.878	19.735	-12.348	-12.348	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.011	-0.002	14.114	-0.269	-0.269	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.937	0.969	14.895	12.994	12.994	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.043	-0.022	16.440	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.037	-0.014	15.661	0.215	0.215	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.014	-0.003	14.286	-0.424	-0.424	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.051	-0.017	10.808	-0.877	-0.877	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.001	-0.005	7.669	0.095	0.095	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.007	-0.005	9.354	-0.206	-0.206	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.025	-0.017	8.263	-1.569	-1.569	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.036	0.030	11.662	0.949	0.949	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.020	0.010	15.295	-0.428	-0.428	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.019	0.009	17.751	0.492	0.492	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.008	0.008	21.089	0.063	0.063	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.821	0.910	22.487	12.620	12.620	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.001	0.000	26.164	0.251	0.251	0.000	0.000	0.000	0.000
100	A	100	TYR	0	0.031	0.002	29.640	0.358	0.358	0.000	0.000	0.000	0.000
101	A	101	HIS	0	-0.029	-0.010	24.029	0.254	0.254	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.006	-0.001	28.847	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.040	-0.023	31.950	0.248	0.248	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.023	0.013	25.224	0.144	0.144	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.055	0.024	29.916	0.078	0.078	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.029	-0.003	27.984	-0.368	-0.368	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.049	-0.027	27.419	-0.144	-0.144	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.015	0.002	21.790	-0.237	-0.237	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.009	0.013	22.665	-0.489	-0.489	0.000	0.000	0.000	0.000
110	A	110	ARG	1	1.024	1.006	22.722	9.778	9.778	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.026	-0.006	19.779	-0.090	-0.090	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.006	-0.037	16.423	-0.102	-0.102	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.882	-0.945	18.842	-12.506	-12.506	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.027	-0.016	20.905	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.041	-0.022	17.456	0.054	0.054	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.051	0.024	16.374	-0.235	-0.235	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.943	-0.957	17.409	-12.444	-12.444	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.841	0.918	19.082	12.026	12.026	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.070	-0.035	12.201	0.466	0.466	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.050	0.035	10.519	0.072	0.072	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.039	-0.013	11.093	-0.127	-0.127	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.015	0.009	4.878	-1.060	-1.060	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.041	0.013	10.583	1.320	1.320	0.000	0.000	0.000	0.000
124	A	124	TYR	0	0.011	-0.002	12.140	-2.615	-2.615	0.000	0.000	0.000	0.000
125	A	125	HIS	0	0.045	0.029	13.898	1.389	1.389	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.009	-0.016	15.584	-1.186	-1.186	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.028	0.052	17.750	0.732	0.732	0.000	0.000	0.000	0.000
128	A	128	GLN	0	0.022	-0.001	17.977	0.774	0.774	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.033	-0.023	19.355	0.013	0.013	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.004	-0.031	19.607	0.799	0.799	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.864	0.931	22.555	12.900	12.900	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.008	0.010	22.710	0.533	0.533	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.837	-0.937	22.352	-14.687	-14.687	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.017	-0.009	16.952	0.166	0.166	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.039	0.032	20.636	-0.646	-0.646	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.034	0.022	18.799	-0.472	-0.472	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.857	-0.936	21.167	-13.249	-13.249	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.037	-0.022	22.235	0.134	0.134	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.038	-0.020	16.103	-0.331	-0.331	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.843	-0.922	18.171	-14.337	-14.337	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.035	-0.015	20.165	0.133	0.133	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.046	-0.023	17.935	0.210	0.210	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.013	-0.007	15.544	-0.266	-0.266	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.002	0.006	15.856	-0.484	-0.484	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.027	0.026	17.538	-0.134	-0.134	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.037	0.007	15.426	-0.899	-0.899	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.042	-0.023	13.299	-1.558	-1.558	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.044	-0.020	12.822	-0.759	-0.759	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.005	0.009	7.544	-0.744	-0.744	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.048	0.017	8.962	-2.209	-2.209	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.041	-0.004	9.795	2.184	2.184	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.857	0.963	8.888	24.470	24.470	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.741	-0.826	10.305	-17.308	-17.308	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.009	-0.022	12.211	-2.023	-2.023	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.043	-0.031	14.309	1.097	1.097	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.004	-0.002	15.881	0.863	0.863	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.845	-0.909	17.013	-15.216	-15.216	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.009	-0.019	13.976	-0.734	-0.734	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.006	-0.005	16.893	-0.271	-0.271	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.775	0.881	16.637	17.053	17.053	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.034	-0.013	11.399	-0.597	-0.597	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.046	0.023	14.348	-0.508	-0.508	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.012	-0.002	16.926	0.403	0.403	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.021	-0.054	12.880	0.480	0.480	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.006	0.006	13.784	0.798	0.798	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.034	-0.014	14.969	0.387	0.387	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.802	0.897	18.049	14.693	14.693	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.047	-0.011	15.294	0.457	0.457	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.008	0.004	14.876	-1.480	-1.480	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.966	-0.988	12.627	-17.393	-17.393	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.031	0.030	11.380	-0.742	-0.742	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.032	0.024	8.058	-0.234	-0.234	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.029	0.027	6.831	6.184	6.184	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.006	-0.018	8.462	-3.327	-3.327	0.000	0.000	0.000	0.000
177	A	177	HIS	0	-0.041	-0.007	11.212	0.728	0.728	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.025	0.014	12.011	-0.686	-0.686	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.014	-0.010	13.067	-0.294	-0.294	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.029	-0.006	14.479	0.263	0.263	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.014	0.017	5.280	-0.243	-0.243	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.050	0.019	9.932	-1.839	-1.839	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.009	0.009	11.572	0.255	0.255	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.012	-0.007	9.903	0.278	0.278	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.044	-0.013	5.322	-1.760	-1.760	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.014	-0.004	9.016	0.342	0.342	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.056	-0.025	12.473	1.097	1.097	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.034	0.014	10.419	0.266	0.266	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.028	0.004	6.964	-1.939	-1.939	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.019	-0.014	5.142	-3.693	-3.693	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.002	0.004	7.279	5.037	5.037	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.042	0.013	10.373	0.176	0.176	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.064	0.026	13.401	0.739	0.739	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.005	0.004	8.555	0.375	0.375	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.045	-0.051	10.643	0.108	0.108	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.015	0.002	13.140	1.248	1.248	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.064	0.034	13.775	0.939	0.939	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.013	0.009	9.700	-1.820	-1.820	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.847	0.886	9.044	16.008	16.008	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.025	0.023	10.806	-0.548	-0.548	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.010	-0.014	8.281	-0.451	-0.451	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.071	0.035	7.147	-1.263	-1.263	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.049	-0.007	9.636	0.792	0.792	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.788	-0.880	6.655	-38.428	-38.428	0.000	0.000	0.000	0.000
210	A	210	HIS	0	-0.008	0.001	8.798	1.861	1.861	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.001	0.001	8.214	1.323	1.323	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.939	-0.959	9.500	-21.867	-21.867	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.001	0.007	12.817	1.803	1.803	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.874	0.952	12.725	23.021	23.021	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.025	-0.012	14.381	-0.680	-0.680	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.017	0.025	16.349	-0.073	-0.073	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.837	-0.942	16.310	-16.913	-16.913	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.003	-0.003	12.797	-0.658	-0.658	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.010	-0.012	14.317	0.062	0.062	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.836	-0.899	17.159	-14.049	-14.049	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.004	0.010	12.894	0.403	0.403	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.009	-0.014	13.669	-1.712	-1.712	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.796	0.861	15.254	14.427	14.427	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.813	0.894	17.799	15.620	15.620	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.021	0.009	12.714	0.390	0.390	0.000	0.000	0.000	0.000
227	A	227	PHE	0	-0.017	0.007	16.522	0.024	0.024	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.004	-0.007	18.062	0.143	0.143	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.027	0.023	15.951	0.298	0.298	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.023	-0.001	16.480	-0.202	-0.202	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.844	-0.911	17.124	-13.680	-13.680	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.002	-0.008	20.460	0.483	0.483	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.012	0.016	16.406	0.353	0.353	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.066	-0.029	18.454	0.116	0.116	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.773	0.870	19.993	13.583	13.583	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.011	0.011	23.025	0.559	0.559	0.000	0.000	0.000	0.000
237	A	237	GLY	0	-0.007	-0.002	20.740	0.423	0.423	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.048	0.012	19.655	-0.130	-0.130	0.000	0.000	0.000	0.000
239	A	239	PRO	0	0.011	0.000	21.589	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.011	0.013	22.683	0.254	0.254	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.020	0.001	16.292	-0.062	-0.062	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.783	0.875	20.148	13.169	13.169	0.000	0.000	0.000	0.000
243	A	243	GLN	0	0.007	0.011	22.144	0.097	0.097	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.010	-0.008	20.671	0.262	0.262	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.013	-0.009	16.665	0.011	0.011	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.851	0.921	20.825	11.732	11.732	0.000	0.000	0.000	0.000
247	A	247	HIS	0	-0.069	-0.043	24.311	0.579	0.579	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.047	-0.028	19.287	0.171	0.171	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.002	0.009	22.641	-0.159	-0.159	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.002	0.002	17.484	-0.025	-0.025	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.019	0.019	20.521	0.216	0.216	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.007	-0.016	20.159	-0.253	-0.253	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.001	0.008	21.625	0.049	0.049	0.000	0.000	0.000	0.000
254	A	254	TYR	0	-0.028	-0.028	25.271	-0.047	-0.047	0.000	0.000	0.000	0.000
255	A	255	PRO	0	-0.003	-0.001	24.733	-0.242	-0.242	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.733	0.839	26.067	11.042	11.042	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.027	0.027	28.187	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	PRO	0	-0.026	-0.016	31.377	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	259	TYR	0	-0.035	-0.016	27.864	0.014	0.014	0.000	0.000	0.000	0.000
260	A	260	PRO	0	-0.007	0.002	29.131	0.127	0.127	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.016	-0.003	28.674	-0.387	-0.387	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.909	-0.955	28.422	-10.161	-10.161	0.000	0.000	0.000	0.000
263	A	263	SER	0	0.022	0.008	26.463	0.143	0.143	0.000	0.000	0.000	0.000
264	A	264	PRO	0	0.011	-0.007	28.601	0.054	0.054	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.005	-0.004	26.096	0.188	0.188	0.000	0.000	0.000	0.000
266	A	266	TRP	0	0.013	0.010	24.143	-0.461	-0.461	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.923	-0.957	28.301	-9.526	-9.526	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.935	0.959	28.267	11.135	11.135	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.009	-0.005	19.597	-0.283	-0.283	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.028	0.032	24.806	-0.403	-0.403	0.000	0.000	0.000	0.000
271	A	271	PRO	0	0.018	0.007	26.375	-0.207	-0.207	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.022	-0.007	21.615	-0.168	-0.168	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.020	-0.014	19.924	-0.547	-0.547	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.763	-0.876	22.381	-12.468	-12.468	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.020	0.021	24.810	0.028	0.028	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.011	-0.020	18.025	-0.316	-0.316	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.833	0.907	20.136	11.802	11.802	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.935	-0.955	21.987	-11.387	-11.387	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.878	-0.923	20.827	-14.740	-14.740	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.021	0.027	20.134	-0.417	-0.417	0.000	0.000	0.000	0.000
281	A	281	TRP	0	-0.045	-0.032	13.460	-1.601	-1.601	0.000	0.000	0.000	0.000
282	A	282	VAL	0	-0.062	-0.028	15.393	-1.370	-1.370	0.000	0.000	0.000	0.000
283	A	283	LEU	-1	-0.830	-0.896	14.574	-19.065	-19.065	0.000	0.000	0.000	0.000

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