FMO DATABASE

FMODB ID: VY3Q1

Calculation Name: 4PQX-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol | 1,2-ethanediol | isopropyl alcohol

Ligand 3-letter code: GOL | EDO | IPA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4PQX

Chain ID: A

ChEMBL ID:

UniProt ID: A5ZGW9

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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2504480.321432
FMO2-HF: Nuclear repulsion	2418899.211028
FMO2-HF: Total energy	-85581.110404
FMO2-MP2: Total energy	-85833.694393

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:33:SER)

Summations of interaction energy for fragment #1(A:33: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.
-151.393	-148.291	0.053	-1.57	-1.585	-0.006

Interaction energy analysis for fragmet #1(A:33:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.886 / q_NPA : 0.931

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	35	SER	0	0.018	0.027	3.271	-8.825	-6.665	0.048	-1.064	-1.144	-0.005
53	A	85	ASN	0	-0.055	-0.042	3.273	-0.355	0.587	0.005	-0.506	-0.441	-0.001
4	A	36	LEU	0	-0.008	-0.004	5.997	1.807	1.807	0.000	0.000	0.000	0.000
5	A	37	VAL	0	-0.005	0.007	9.438	0.004	0.004	0.000	0.000	0.000	0.000
6	A	38	ILE	0	0.027	0.026	12.735	0.267	0.267	0.000	0.000	0.000	0.000
7	A	39	SER	0	-0.060	-0.025	16.513	-0.270	-0.270	0.000	0.000	0.000	0.000
8	A	40	THR	0	0.037	0.025	18.446	0.488	0.488	0.000	0.000	0.000	0.000
9	A	41	ILE	0	-0.013	0.006	20.374	-0.524	-0.524	0.000	0.000	0.000	0.000
10	A	42	ASN	0	-0.001	0.019	22.166	0.266	0.266	0.000	0.000	0.000	0.000
11	A	43	GLN	0	0.011	-0.003	23.888	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	44	ILE	0	-0.023	-0.020	26.505	0.392	0.392	0.000	0.000	0.000	0.000
13	A	45	SER	0	-0.015	-0.011	27.404	0.297	0.297	0.000	0.000	0.000	0.000
14	A	46	GLU	-1	-0.919	-0.973	29.725	-9.044	-9.044	0.000	0.000	0.000	0.000
15	A	47	ASP	-1	-0.867	-0.927	27.878	-11.175	-11.175	0.000	0.000	0.000	0.000
16	A	48	SER	0	-0.049	-0.030	28.058	-0.368	-0.368	0.000	0.000	0.000	0.000
17	A	49	LYS	1	0.906	0.944	25.090	10.812	10.812	0.000	0.000	0.000	0.000
18	A	50	GLU	-1	-0.904	-0.910	23.539	-12.659	-12.659	0.000	0.000	0.000	0.000
19	A	51	PHE	0	-0.024	-0.025	18.162	0.227	0.227	0.000	0.000	0.000	0.000
20	A	52	TYR	0	-0.020	-0.015	19.228	-0.503	-0.503	0.000	0.000	0.000	0.000
21	A	53	PHE	0	0.030	0.008	15.311	0.163	0.163	0.000	0.000	0.000	0.000
22	A	54	THR	0	0.020	-0.011	18.623	-0.263	-0.263	0.000	0.000	0.000	0.000
23	A	55	LEU	0	0.010	-0.004	13.868	-0.153	-0.153	0.000	0.000	0.000	0.000
24	A	56	ASP	-1	-0.727	-0.819	18.175	-14.253	-14.253	0.000	0.000	0.000	0.000
25	A	57	ASN	0	0.016	0.001	15.742	0.868	0.868	0.000	0.000	0.000	0.000
26	A	58	GLY	0	-0.028	-0.032	19.997	0.481	0.481	0.000	0.000	0.000	0.000
27	A	59	LYS	1	0.844	0.936	15.596	18.308	18.308	0.000	0.000	0.000	0.000
28	A	60	THR	0	0.015	0.000	18.098	-0.130	-0.130	0.000	0.000	0.000	0.000
29	A	61	MET	0	-0.040	-0.020	12.963	-1.595	-1.595	0.000	0.000	0.000	0.000
30	A	62	PHE	0	0.038	0.024	15.263	0.912	0.912	0.000	0.000	0.000	0.000
31	A	63	PRO	0	-0.009	0.002	14.230	-1.735	-1.735	0.000	0.000	0.000	0.000
32	A	64	SER	0	0.036	0.003	13.428	1.719	1.719	0.000	0.000	0.000	0.000
33	A	65	ASN	0	-0.062	-0.031	12.658	0.591	0.591	0.000	0.000	0.000	0.000
34	A	66	SER	0	0.032	0.012	15.802	0.581	0.581	0.000	0.000	0.000	0.000
35	A	67	GLN	0	0.008	0.001	18.350	0.309	0.309	0.000	0.000	0.000	0.000
36	A	68	ALA	0	-0.042	-0.010	17.535	0.673	0.673	0.000	0.000	0.000	0.000
37	A	69	TRP	0	0.023	0.001	14.338	-0.117	-0.117	0.000	0.000	0.000	0.000
38	A	70	GLY	0	0.016	0.009	21.142	0.508	0.508	0.000	0.000	0.000	0.000
39	A	71	GLY	0	-0.044	-0.027	24.298	0.621	0.621	0.000	0.000	0.000	0.000
40	A	72	GLU	-1	-0.913	-0.940	22.669	-12.635	-12.635	0.000	0.000	0.000	0.000
41	A	73	LYS	1	0.817	0.905	24.619	10.793	10.793	0.000	0.000	0.000	0.000
42	A	74	PHE	0	0.039	0.015	20.611	0.275	0.275	0.000	0.000	0.000	0.000
43	A	75	GLU	-1	-0.904	-0.946	25.828	-10.093	-10.093	0.000	0.000	0.000	0.000
44	A	76	ASN	0	0.018	0.007	26.845	-0.902	-0.902	0.000	0.000	0.000	0.000
45	A	77	GLY	0	0.039	0.009	26.343	0.437	0.437	0.000	0.000	0.000	0.000
46	A	78	GLN	0	-0.024	-0.005	23.600	0.548	0.548	0.000	0.000	0.000	0.000
47	A	79	ARG	1	0.782	0.841	21.146	13.490	13.490	0.000	0.000	0.000	0.000
48	A	80	ALA	0	0.025	0.008	18.917	0.334	0.334	0.000	0.000	0.000	0.000
49	A	81	PHE	0	0.031	0.025	14.926	-0.629	-0.629	0.000	0.000	0.000	0.000
50	A	82	VAL	0	-0.007	0.004	12.581	0.129	0.129	0.000	0.000	0.000	0.000
51	A	83	ILE	0	-0.004	0.001	8.565	-2.590	-2.590	0.000	0.000	0.000	0.000
52	A	84	PHE	0	0.022	-0.006	8.248	0.872	0.872	0.000	0.000	0.000	0.000
54	A	86	GLU	-1	-0.860	-0.932	4.988	-28.844	-28.844	0.000	0.000	0.000	0.000
55	A	87	LEU	0	-0.098	-0.044	5.923	-5.337	-5.337	0.000	0.000	0.000	0.000
56	A	88	GLU	-1	-0.934	-0.961	8.631	-25.089	-25.089	0.000	0.000	0.000	0.000
57	A	89	GLN	0	-0.014	0.004	10.126	1.938	1.938	0.000	0.000	0.000	0.000
58	A	90	PRO	0	0.024	0.004	13.587	-0.280	-0.280	0.000	0.000	0.000	0.000
59	A	91	VAL	0	0.017	0.008	15.393	0.649	0.649	0.000	0.000	0.000	0.000
60	A	92	ASN	0	-0.031	-0.030	17.963	-0.270	-0.270	0.000	0.000	0.000	0.000
61	A	93	GLY	0	0.017	0.005	21.218	0.152	0.152	0.000	0.000	0.000	0.000
62	A	94	TYR	0	0.004	0.010	17.267	0.225	0.225	0.000	0.000	0.000	0.000
63	A	95	ASP	-1	-0.846	-0.894	15.965	-16.908	-16.908	0.000	0.000	0.000	0.000
64	A	96	TYR	0	-0.009	-0.001	10.756	-0.068	-0.068	0.000	0.000	0.000	0.000
65	A	97	ASN	0	0.025	0.027	12.109	1.515	1.515	0.000	0.000	0.000	0.000
66	A	98	ILE	0	0.001	-0.012	9.681	-3.222	-3.222	0.000	0.000	0.000	0.000
67	A	99	GLN	0	0.015	0.013	8.173	3.143	3.143	0.000	0.000	0.000	0.000
68	A	100	VAL	0	0.011	-0.006	8.968	-3.775	-3.775	0.000	0.000	0.000	0.000
69	A	101	ARG	1	0.795	0.883	6.888	35.174	35.174	0.000	0.000	0.000	0.000
70	A	102	ASP	-1	-0.841	-0.913	11.554	-18.517	-18.517	0.000	0.000	0.000	0.000
71	A	103	ILE	0	-0.015	0.001	14.158	-1.082	-1.082	0.000	0.000	0.000	0.000
72	A	104	THR	0	0.012	0.008	16.882	1.291	1.291	0.000	0.000	0.000	0.000
73	A	105	LYS	1	0.840	0.909	18.666	12.498	12.498	0.000	0.000	0.000	0.000
74	A	106	VAL	0	0.006	0.006	20.113	0.141	0.141	0.000	0.000	0.000	0.000
75	A	107	LEU	0	0.019	0.014	22.757	0.326	0.326	0.000	0.000	0.000	0.000
76	A	108	THR	0	0.004	0.000	25.673	-0.137	-0.137	0.000	0.000	0.000	0.000
77	A	109	LYS	1	0.828	0.911	27.876	9.542	9.542	0.000	0.000	0.000	0.000
78	A	110	GLU	0	-0.051	-0.071	31.558	-0.243	-0.243	0.000	0.000	0.000	0.000
79	A	111	ILE	0	0.045	0.036	34.383	0.001	0.001	0.000	0.000	0.000	0.000
80	A	112	VAL	0	-0.033	-0.007	36.424	0.112	0.112	0.000	0.000	0.000	0.000
81	A	113	THR	0	0.017	-0.019	39.636	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	114	MET	0	-0.004	0.011	42.452	0.110	0.110	0.000	0.000	0.000	0.000
83	A	115	ASP	-1	-0.815	-0.917	45.873	-6.835	-6.835	0.000	0.000	0.000	0.000
84	A	116	ASP	-1	-0.898	-0.956	42.407	-7.380	-7.380	0.000	0.000	0.000	0.000
85	A	117	GLU	-1	-0.931	-0.962	45.854	-6.302	-6.302	0.000	0.000	0.000	0.000
86	A	118	GLU	-1	-0.872	-0.925	42.536	-7.127	-7.127	0.000	0.000	0.000	0.000
87	A	119	ASN	0	-0.072	-0.044	43.723	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	120	THR	0	-0.008	-0.012	44.627	0.225	0.225	0.000	0.000	0.000	0.000
89	A	121	GLU	-1	-0.831	-0.931	45.030	-7.077	-7.077	0.000	0.000	0.000	0.000
90	A	122	GLU	-1	-0.980	-0.980	44.660	-6.891	-6.891	0.000	0.000	0.000	0.000
91	A	123	LYS	1	0.779	0.884	43.144	6.854	6.854	0.000	0.000	0.000	0.000
92	A	124	ILE	0	-0.053	-0.029	39.911	-0.270	-0.270	0.000	0.000	0.000	0.000
93	A	125	GLY	0	0.022	0.019	39.647	-0.235	-0.235	0.000	0.000	0.000	0.000
94	A	126	ASP	-1	-0.710	-0.833	40.385	-7.724	-7.724	0.000	0.000	0.000	0.000
95	A	127	ASP	-1	-0.817	-0.871	38.480	-7.655	-7.655	0.000	0.000	0.000	0.000
96	A	128	LYS	1	0.830	0.915	37.218	7.636	7.636	0.000	0.000	0.000	0.000
97	A	129	ILE	0	-0.023	-0.011	30.914	-0.181	-0.181	0.000	0.000	0.000	0.000
98	A	130	ASN	0	0.042	0.019	30.256	0.444	0.444	0.000	0.000	0.000	0.000
99	A	131	ALA	0	0.020	0.007	28.831	-0.246	-0.246	0.000	0.000	0.000	0.000
100	A	132	THR	0	-0.065	-0.024	24.432	0.420	0.420	0.000	0.000	0.000	0.000
101	A	133	TYR	0	0.025	0.013	21.017	0.040	0.040	0.000	0.000	0.000	0.000
102	A	134	MET	0	-0.021	-0.010	24.866	0.104	0.104	0.000	0.000	0.000	0.000
103	A	135	TRP	0	-0.066	-0.037	20.247	-0.072	-0.072	0.000	0.000	0.000	0.000
104	A	136	ILE	0	0.030	0.015	25.172	0.053	0.053	0.000	0.000	0.000	0.000
105	A	137	SER	0	-0.050	-0.039	23.579	-0.256	-0.256	0.000	0.000	0.000	0.000
106	A	138	LYS	1	0.966	0.973	22.709	13.583	13.583	0.000	0.000	0.000	0.000
107	A	139	ASP	-1	-0.891	-0.931	25.287	-11.802	-11.802	0.000	0.000	0.000	0.000
108	A	140	LYS	1	0.897	0.959	27.400	10.355	10.355	0.000	0.000	0.000	0.000
109	A	141	LYS	1	0.958	0.993	27.659	10.842	10.842	0.000	0.000	0.000	0.000
110	A	142	TYR	0	-0.019	-0.027	25.541	0.184	0.184	0.000	0.000	0.000	0.000
111	A	143	LEU	0	0.031	0.039	26.881	-0.210	-0.210	0.000	0.000	0.000	0.000
112	A	144	THR	0	-0.046	-0.021	22.245	-0.134	-0.134	0.000	0.000	0.000	0.000
113	A	145	ILE	0	0.008	0.001	25.367	0.059	0.059	0.000	0.000	0.000	0.000
114	A	146	GLU	-1	-0.832	-0.879	20.572	-14.342	-14.342	0.000	0.000	0.000	0.000
115	A	147	PHE	0	0.002	-0.017	24.069	0.476	0.476	0.000	0.000	0.000	0.000
116	A	148	GLN	0	-0.039	-0.032	24.085	0.103	0.103	0.000	0.000	0.000	0.000
117	A	149	TYR	0	0.027	0.001	28.287	0.419	0.419	0.000	0.000	0.000	0.000
118	A	150	TYR	0	0.011	0.024	30.727	-0.236	-0.236	0.000	0.000	0.000	0.000
119	A	151	SER	0	-0.055	-0.022	31.368	0.051	0.051	0.000	0.000	0.000	0.000
120	A	152	THR	0	0.014	-0.028	33.663	-0.131	-0.131	0.000	0.000	0.000	0.000
121	A	153	HIS	0	-0.066	-0.025	27.546	-0.118	-0.118	0.000	0.000	0.000	0.000
122	A	154	SER	0	-0.004	-0.010	30.953	-0.107	-0.107	0.000	0.000	0.000	0.000
123	A	155	GLU	-1	-0.837	-0.910	29.648	-10.499	-10.499	0.000	0.000	0.000	0.000
124	A	156	ASP	-1	-0.934	-0.966	32.337	-8.630	-8.630	0.000	0.000	0.000	0.000
125	A	157	LYS	1	0.789	0.906	35.362	8.096	8.096	0.000	0.000	0.000	0.000
126	A	158	LYS	1	0.840	0.903	31.826	9.518	9.518	0.000	0.000	0.000	0.000
127	A	159	HIS	1	0.781	0.876	32.760	9.411	9.411	0.000	0.000	0.000	0.000
128	A	160	PHE	0	0.012	0.013	33.502	-0.354	-0.354	0.000	0.000	0.000	0.000
129	A	161	LEU	0	0.021	0.018	29.752	0.098	0.098	0.000	0.000	0.000	0.000
130	A	162	ASN	0	-0.035	-0.023	33.822	-0.166	-0.166	0.000	0.000	0.000	0.000
131	A	163	LEU	0	0.028	0.033	32.417	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	164	VAL	0	0.005	0.004	35.551	0.029	0.029	0.000	0.000	0.000	0.000
133	A	165	ILE	0	0.048	0.028	39.312	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	166	ASN	0	-0.006	-0.012	42.094	0.237	0.237	0.000	0.000	0.000	0.000
135	A	167	ASN	0	-0.028	-0.031	45.162	0.028	0.028	0.000	0.000	0.000	0.000
136	A	168	LYS	1	0.843	0.937	48.268	6.771	6.771	0.000	0.000	0.000	0.000
137	A	169	GLU	0	-0.043	-0.041	44.472	0.057	0.057	0.000	0.000	0.000	0.000
138	A	170	ALA	0	-0.029	-0.013	49.637	0.081	0.081	0.000	0.000	0.000	0.000
139	A	171	ASP	-1	-0.922	-0.931	52.239	-5.590	-5.590	0.000	0.000	0.000	0.000
140	A	172	SER	0	-0.050	-0.047	53.843	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	173	ALA	0	-0.021	0.001	50.272	-0.061	-0.061	0.000	0.000	0.000	0.000
142	A	174	ALA	0	-0.049	-0.031	51.237	0.136	0.136	0.000	0.000	0.000	0.000
143	A	175	GLU	-1	-0.870	-0.931	48.048	-6.588	-6.588	0.000	0.000	0.000	0.000
144	A	176	ASN	0	-0.105	-0.061	50.033	0.232	0.232	0.000	0.000	0.000	0.000
145	A	177	GLU	-1	-0.944	-0.963	47.379	-6.488	-6.488	0.000	0.000	0.000	0.000
146	A	178	ASP	-1	-0.895	-0.945	49.568	-6.259	-6.259	0.000	0.000	0.000	0.000
147	A	179	ASN	0	-0.092	-0.053	45.611	-0.281	-0.281	0.000	0.000	0.000	0.000
148	A	180	THR	0	-0.008	-0.017	41.420	-0.077	-0.077	0.000	0.000	0.000	0.000
149	A	181	ASP	-1	-0.897	-0.950	41.950	-7.085	-7.085	0.000	0.000	0.000	0.000
150	A	182	ASP	-1	-0.909	-0.953	42.987	-7.117	-7.117	0.000	0.000	0.000	0.000
151	A	183	GLU	-1	-0.833	-0.892	39.718	-7.845	-7.845	0.000	0.000	0.000	0.000
152	A	184	TYR	0	-0.081	-0.085	34.646	-0.260	-0.260	0.000	0.000	0.000	0.000
153	A	185	ILE	0	0.020	0.011	36.835	0.183	0.183	0.000	0.000	0.000	0.000
154	A	186	ASN	0	0.022	0.011	37.945	-0.366	-0.366	0.000	0.000	0.000	0.000
155	A	187	LEU	0	-0.024	-0.007	35.191	0.021	0.021	0.000	0.000	0.000	0.000
156	A	188	GLU	-1	-0.829	-0.901	38.303	-7.507	-7.507	0.000	0.000	0.000	0.000
157	A	189	PHE	0	-0.023	-0.020	30.197	-0.161	-0.161	0.000	0.000	0.000	0.000
158	A	190	ARG	0	-0.066	-0.018	35.379	0.156	0.156	0.000	0.000	0.000	0.000
159	A	191	HIS	0	0.037	0.008	34.791	-0.387	-0.387	0.000	0.000	0.000	0.000
160	A	192	ASN	0	0.057	0.058	36.582	0.192	0.192	0.000	0.000	0.000	0.000
161	A	193	SER	0	-0.040	-0.057	36.725	-0.223	-0.223	0.000	0.000	0.000	0.000
162	A	194	GLU	-1	-0.852	-0.927	37.805	-7.779	-7.779	0.000	0.000	0.000	0.000
163	A	195	ARG	1	0.836	0.907	40.292	7.412	7.412	0.000	0.000	0.000	0.000
164	A	196	ASP	-1	-0.743	-0.814	35.501	-8.687	-8.687	0.000	0.000	0.000	0.000
165	A	197	SER	0	-0.035	-0.032	38.858	0.171	0.171	0.000	0.000	0.000	0.000
166	A	198	PRO	0	-0.029	-0.024	36.480	-0.255	-0.255	0.000	0.000	0.000	0.000
167	A	199	ASP	-1	-0.886	-0.921	35.607	-8.220	-8.220	0.000	0.000	0.000	0.000
168	A	200	HIS	0	-0.017	-0.016	30.883	-0.182	-0.182	0.000	0.000	0.000	0.000
169	A	201	LEU	0	-0.040	-0.011	28.240	0.024	0.024	0.000	0.000	0.000	0.000
170	A	202	GLY	0	0.011	0.000	26.698	-0.252	-0.252	0.000	0.000	0.000	0.000
171	A	203	GLU	-1	-0.885	-0.941	20.855	-13.724	-13.724	0.000	0.000	0.000	0.000
172	A	204	GLY	0	-0.001	0.000	23.179	-0.158	-0.158	0.000	0.000	0.000	0.000
173	A	205	TYR	0	-0.045	-0.046	19.077	-0.245	-0.245	0.000	0.000	0.000	0.000
174	A	206	VAL	0	-0.036	-0.014	23.494	0.126	0.126	0.000	0.000	0.000	0.000
175	A	207	SER	0	-0.027	-0.020	24.448	-0.211	-0.211	0.000	0.000	0.000	0.000
176	A	208	PHE	0	0.016	0.003	26.556	0.142	0.142	0.000	0.000	0.000	0.000
177	A	209	LYS	1	0.894	0.954	29.328	10.508	10.508	0.000	0.000	0.000	0.000
178	A	210	LEU	0	-0.010	-0.018	30.480	0.301	0.301	0.000	0.000	0.000	0.000
179	A	211	ASP	-1	-0.804	-0.867	33.228	-8.993	-8.993	0.000	0.000	0.000	0.000
180	A	212	LYS	1	0.856	0.921	35.356	8.542	8.542	0.000	0.000	0.000	0.000
181	A	213	ILE	0	0.015	0.018	35.114	0.193	0.193	0.000	0.000	0.000	0.000
182	A	214	GLU	-1	-0.949	-0.971	35.260	-9.132	-9.132	0.000	0.000	0.000	0.000
183	A	215	GLU	-1	-0.951	-0.985	37.209	-7.360	-7.360	0.000	0.000	0.000	0.000
184	A	216	GLN	0	-0.047	-0.027	39.875	0.058	0.058	0.000	0.000	0.000	0.000
185	A	217	ILE	0	-0.021	-0.005	33.353	0.016	0.016	0.000	0.000	0.000	0.000
186	A	218	GLU	-1	-0.925	-0.959	37.146	-8.296	-8.296	0.000	0.000	0.000	0.000
187	A	219	GLY	0	-0.025	-0.012	38.902	0.181	0.181	0.000	0.000	0.000	0.000
188	A	220	LYS	1	0.816	0.934	37.123	7.780	7.780	0.000	0.000	0.000	0.000
189	A	221	LYS	1	0.809	0.883	35.259	7.732	7.732	0.000	0.000	0.000	0.000
190	A	222	GLY	0	0.002	-0.020	33.341	-0.373	-0.373	0.000	0.000	0.000	0.000
191	A	223	LEU	0	-0.008	0.014	31.879	0.232	0.232	0.000	0.000	0.000	0.000
192	A	224	ASN	0	-0.016	-0.012	34.473	-0.189	-0.189	0.000	0.000	0.000	0.000
193	A	225	ILE	0	0.002	-0.005	32.301	0.133	0.133	0.000	0.000	0.000	0.000
194	A	226	ARG	1	0.867	0.907	35.686	7.589	7.589	0.000	0.000	0.000	0.000
195	A	227	VAL	0	-0.004	-0.015	33.556	-0.141	-0.141	0.000	0.000	0.000	0.000
196	A	228	ARG	1	0.893	0.948	36.847	7.615	7.615	0.000	0.000	0.000	0.000
197	A	229	THR	0	-0.016	-0.023	35.148	-0.144	-0.144	0.000	0.000	0.000	0.000
198	A	230	LEU	0	-0.037	-0.020	31.796	0.252	0.252	0.000	0.000	0.000	0.000
199	A	231	TYR	0	-0.026	-0.042	32.627	0.180	0.180	0.000	0.000	0.000	0.000
200	A	232	ASP	-1	-0.900	-0.939	36.020	-8.284	-8.284	0.000	0.000	0.000	0.000
201	A	233	GLY	0	-0.012	0.000	39.158	0.141	0.141	0.000	0.000	0.000	0.000
202	A	234	ILE	0	0.015	0.017	39.552	-0.226	-0.226	0.000	0.000	0.000	0.000
203	A	235	LYS	1	0.884	0.951	36.744	8.008	8.008	0.000	0.000	0.000	0.000
204	A	236	ASN	0	0.060	0.025	37.879	-0.075	-0.075	0.000	0.000	0.000	0.000
205	A	237	TYR	0	0.003	0.008	32.427	0.043	0.043	0.000	0.000	0.000	0.000
206	A	238	LYS	1	0.912	0.963	34.257	8.006	8.006	0.000	0.000	0.000	0.000
207	A	239	VAL	0	-0.015	0.004	28.321	-0.218	-0.218	0.000	0.000	0.000	0.000
208	A	240	GLN	0	0.033	0.027	29.492	0.385	0.385	0.000	0.000	0.000	0.000
209	A	241	PHE	0	0.000	-0.005	29.075	-0.406	-0.406	0.000	0.000	0.000	0.000
210	A	242	PRO	-1	-0.933	-0.954	25.505	-10.607	-10.607	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:SER)