FMO DATABASE

FMODB ID: 558YZ

Calculation Name: 3KV1-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3KV1

Chain ID: A

ChEMBL ID:

UniProt ID: Q5E0H6

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	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3319382.658741
FMO2-HF: Nuclear repulsion	3220836.870076
FMO2-HF: Total energy	-98545.788665
FMO2-MP2: Total energy	-98829.88474

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:6:SER)

Summations of interaction energy for fragment #1(A:6: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.
-51.383	-43.022	1.393	-3.774	-5.977	-0.021

Interaction energy analysis for fragmet #1(A:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.887 / q_NPA : 0.933

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	8	GLN	0	0.023	0.007	3.452	4.308	6.279	-0.006	-0.837	-1.127	-0.001
4	A	9	LEU	0	-0.035	-0.013	2.470	4.069	5.513	0.548	-0.757	-1.235	-0.004
5	A	10	GLU	-1	-0.818	-0.915	3.720	-47.292	-46.744	0.002	-0.174	-0.376	0.000
19	A	24	ILE	0	-0.052	-0.028	2.746	-0.692	0.372	0.336	-0.478	-0.922	-0.003
20	A	25	SER	0	-0.016	-0.008	2.887	-11.974	-9.975	0.280	-1.062	-1.217	-0.010
21	A	26	LEU	0	0.035	-0.010	2.818	-4.423	-3.749	0.125	-0.196	-0.603	-0.001
22	A	27	ASP	-1	-0.761	-0.829	5.233	-30.342	-30.357	-0.001	-0.003	0.020	0.000
245	A	250	VAL	0	0.000	-0.010	3.010	-4.410	-3.734	0.109	-0.267	-0.517	-0.002
6	A	11	GLN	0	0.005	-0.006	6.177	2.941	2.941	0.000	0.000	0.000	0.000
7	A	12	LYS	1	1.008	1.006	7.764	35.060	35.060	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.013	-0.003	6.921	2.527	2.527	0.000	0.000	0.000	0.000
9	A	14	VAL	0	-0.038	-0.017	9.976	2.123	2.123	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.956	-0.975	12.090	-19.737	-19.737	0.000	0.000	0.000	0.000
11	A	16	LYS	1	0.863	0.935	12.801	19.821	19.821	0.000	0.000	0.000	0.000
12	A	17	PHE	0	-0.022	-0.034	12.169	0.937	0.937	0.000	0.000	0.000	0.000
13	A	18	ASN	0	-0.029	-0.003	15.326	0.968	0.968	0.000	0.000	0.000	0.000
14	A	19	LEU	0	-0.003	0.024	11.541	0.402	0.402	0.000	0.000	0.000	0.000
15	A	20	LYS	1	0.855	0.923	14.840	14.868	14.868	0.000	0.000	0.000	0.000
16	A	21	ARG	1	0.868	0.921	8.485	26.033	26.033	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.050	0.043	7.560	0.753	0.753	0.000	0.000	0.000	0.000
18	A	23	LEU	0	-0.065	-0.030	6.267	-1.483	-1.483	0.000	0.000	0.000	0.000
23	A	28	GLN	0	-0.056	-0.030	8.422	2.620	2.620	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.003	0.004	11.611	0.725	0.725	0.000	0.000	0.000	0.000
25	A	30	ASN	0	0.028	0.007	15.089	1.091	1.091	0.000	0.000	0.000	0.000
26	A	31	THR	0	0.083	0.032	15.227	-1.107	-1.107	0.000	0.000	0.000	0.000
27	A	32	ASN	0	-0.004	0.014	16.237	-0.351	-0.351	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.807	-0.893	14.330	-17.121	-17.121	0.000	0.000	0.000	0.000
29	A	34	GLN	0	-0.013	-0.014	8.450	-0.447	-0.447	0.000	0.000	0.000	0.000
30	A	35	ARG	1	0.924	0.962	11.943	14.420	14.420	0.000	0.000	0.000	0.000
31	A	36	LYS	1	0.843	0.913	14.192	15.772	15.772	0.000	0.000	0.000	0.000
32	A	37	GLN	0	-0.005	-0.004	9.079	-1.215	-1.215	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.029	-0.007	9.480	-1.723	-1.723	0.000	0.000	0.000	0.000
34	A	39	ALA	0	0.028	0.004	10.533	-0.075	-0.075	0.000	0.000	0.000	0.000
35	A	40	ALA	0	-0.015	-0.005	10.998	0.840	0.840	0.000	0.000	0.000	0.000
36	A	41	LEU	0	-0.022	-0.006	5.771	0.607	0.607	0.000	0.000	0.000	0.000
37	A	42	VAL	0	0.043	0.015	10.172	0.880	0.880	0.000	0.000	0.000	0.000
38	A	43	SER	0	-0.012	0.000	13.108	1.494	1.494	0.000	0.000	0.000	0.000
39	A	44	SER	0	0.014	0.006	12.159	1.405	1.405	0.000	0.000	0.000	0.000
40	A	45	TYR	0	0.009	0.002	12.570	0.606	0.606	0.000	0.000	0.000	0.000
41	A	46	LEU	0	0.051	0.019	14.344	0.910	0.910	0.000	0.000	0.000	0.000
42	A	47	ASN	0	-0.001	0.005	17.190	1.512	1.512	0.000	0.000	0.000	0.000
43	A	48	ASN	0	-0.020	-0.019	14.584	1.487	1.487	0.000	0.000	0.000	0.000
44	A	49	ASN	0	-0.056	-0.022	15.928	0.350	0.350	0.000	0.000	0.000	0.000
45	A	50	LEU	0	0.004	0.027	19.648	0.463	0.463	0.000	0.000	0.000	0.000
46	A	51	GLN	0	0.034	0.007	22.252	-0.139	-0.139	0.000	0.000	0.000	0.000
47	A	52	GLU	-1	-0.930	-0.972	25.477	-9.640	-9.640	0.000	0.000	0.000	0.000
48	A	53	GLY	0	-0.036	-0.020	28.952	0.015	0.015	0.000	0.000	0.000	0.000
49	A	54	MET	0	-0.058	-0.002	25.349	-0.110	-0.110	0.000	0.000	0.000	0.000
50	A	55	ALA	0	-0.023	-0.014	27.443	0.098	0.098	0.000	0.000	0.000	0.000
51	A	56	VAL	0	-0.024	-0.014	22.100	-0.467	-0.467	0.000	0.000	0.000	0.000
52	A	57	ALA	0	0.037	0.026	24.883	0.385	0.385	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.061	-0.039	23.709	-0.629	-0.629	0.000	0.000	0.000	0.000
54	A	59	GLY	0	0.073	0.033	23.354	0.528	0.528	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.051	-0.024	24.368	-0.127	-0.127	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.066	0.029	23.475	-0.449	-0.449	0.000	0.000	0.000	0.000
57	A	62	GLN	0	-0.007	-0.026	21.125	-0.444	-0.444	0.000	0.000	0.000	0.000
58	A	63	ASN	0	-0.001	-0.012	16.660	-1.260	-1.260	0.000	0.000	0.000	0.000
59	A	64	VAL	0	0.069	0.045	17.427	-0.731	-0.731	0.000	0.000	0.000	0.000
60	A	65	ALA	0	-0.007	-0.004	19.792	-0.052	-0.052	0.000	0.000	0.000	0.000
61	A	66	ALA	0	0.019	0.009	17.078	0.171	0.171	0.000	0.000	0.000	0.000
62	A	67	VAL	0	0.013	0.002	16.030	-0.454	-0.454	0.000	0.000	0.000	0.000
63	A	68	ALA	0	-0.016	-0.007	18.241	0.184	0.184	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.837	-0.889	21.215	-12.399	-12.399	0.000	0.000	0.000	0.000
65	A	70	HIS	0	0.024	0.039	14.404	0.499	0.499	0.000	0.000	0.000	0.000
66	A	71	ALA	0	0.017	0.013	18.751	0.163	0.163	0.000	0.000	0.000	0.000
67	A	72	GLY	0	-0.030	-0.013	17.603	0.010	0.010	0.000	0.000	0.000	0.000
68	A	73	ILE	0	-0.005	-0.010	18.490	0.552	0.552	0.000	0.000	0.000	0.000
69	A	74	VAL	0	-0.014	-0.002	18.951	-0.717	-0.717	0.000	0.000	0.000	0.000
70	A	75	THR	0	-0.018	-0.002	21.308	0.526	0.526	0.000	0.000	0.000	0.000
71	A	76	GLN	0	-0.064	-0.033	23.906	0.159	0.159	0.000	0.000	0.000	0.000
72	A	77	ARG	1	0.758	0.855	21.582	13.195	13.195	0.000	0.000	0.000	0.000
73	A	78	ASN	0	0.049	0.029	28.055	-0.213	-0.213	0.000	0.000	0.000	0.000
74	A	79	ALA	0	0.013	0.021	26.261	0.129	0.129	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.818	0.880	28.187	9.593	9.593	0.000	0.000	0.000	0.000
76	A	81	PHE	0	-0.014	-0.007	22.832	-0.468	-0.468	0.000	0.000	0.000	0.000
77	A	82	VAL	0	0.043	0.011	27.603	0.367	0.367	0.000	0.000	0.000	0.000
78	A	83	SER	0	-0.035	-0.031	28.193	-0.397	-0.397	0.000	0.000	0.000	0.000
79	A	84	ALA	0	0.014	0.012	27.015	0.299	0.299	0.000	0.000	0.000	0.000
80	A	85	ILE	0	-0.032	-0.014	28.198	0.070	0.070	0.000	0.000	0.000	0.000
81	A	86	GLY	0	0.022	0.021	30.841	0.020	0.020	0.000	0.000	0.000	0.000
82	A	87	GLY	0	-0.024	-0.016	32.588	-0.258	-0.258	0.000	0.000	0.000	0.000
83	A	88	THR	0	-0.002	-0.012	30.839	0.164	0.164	0.000	0.000	0.000	0.000
84	A	89	HIS	0	0.046	0.026	34.139	0.247	0.247	0.000	0.000	0.000	0.000
85	A	90	ARG	1	0.914	0.934	36.203	8.074	8.074	0.000	0.000	0.000	0.000
86	A	91	SER	0	-0.020	-0.008	35.168	0.182	0.182	0.000	0.000	0.000	0.000
87	A	92	GLY	0	0.015	0.030	36.189	0.084	0.084	0.000	0.000	0.000	0.000
88	A	93	ASP	-1	-0.816	-0.893	29.726	-10.427	-10.427	0.000	0.000	0.000	0.000
89	A	94	ILE	0	-0.023	-0.020	27.494	0.102	0.102	0.000	0.000	0.000	0.000
90	A	95	ILE	0	-0.054	-0.017	24.310	0.291	0.291	0.000	0.000	0.000	0.000
91	A	96	ASN	0	0.055	0.020	26.844	-0.377	-0.377	0.000	0.000	0.000	0.000
92	A	97	ALA	0	0.116	0.069	26.814	-0.354	-0.354	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.743	-0.835	27.892	-9.355	-9.355	0.000	0.000	0.000	0.000
94	A	99	HIS	0	-0.036	-0.040	29.550	-0.151	-0.151	0.000	0.000	0.000	0.000
95	A	100	ILE	0	-0.004	0.016	23.197	-0.070	-0.070	0.000	0.000	0.000	0.000
96	A	101	CYS	0	-0.012	0.003	26.048	-0.225	-0.225	0.000	0.000	0.000	0.000
97	A	102	ARG	1	0.875	0.917	27.688	9.115	9.115	0.000	0.000	0.000	0.000
98	A	103	ARG	1	0.758	0.853	24.680	11.846	11.846	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.012	0.009	21.258	-0.133	-0.133	0.000	0.000	0.000	0.000
100	A	105	ALA	0	0.007	0.014	25.073	-0.094	-0.094	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.941	0.969	28.318	9.946	9.946	0.000	0.000	0.000	0.000
102	A	107	LYS	1	0.781	0.895	18.567	15.200	15.200	0.000	0.000	0.000	0.000
103	A	108	TYR	0	0.010	-0.018	18.276	-0.203	-0.203	0.000	0.000	0.000	0.000
104	A	109	GLY	0	0.030	0.038	25.094	0.035	0.035	0.000	0.000	0.000	0.000
105	A	110	GLY	0	0.002	0.008	28.865	0.196	0.196	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.046	-0.029	29.742	0.295	0.295	0.000	0.000	0.000	0.000
107	A	112	SER	0	-0.033	-0.028	30.103	-0.319	-0.319	0.000	0.000	0.000	0.000
108	A	113	GLU	-1	-0.834	-0.899	31.410	-8.831	-8.831	0.000	0.000	0.000	0.000
109	A	114	THR	0	-0.017	-0.030	32.401	-0.235	-0.235	0.000	0.000	0.000	0.000
110	A	115	LEU	0	0.026	0.024	33.496	0.212	0.212	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.036	-0.018	35.400	0.006	0.006	0.000	0.000	0.000	0.000
112	A	117	ALA	0	0.029	0.010	37.667	0.255	0.255	0.000	0.000	0.000	0.000
113	A	118	PRO	0	-0.032	-0.003	36.954	-0.225	-0.225	0.000	0.000	0.000	0.000
114	A	119	ALA	0	-0.024	-0.009	32.659	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	120	TYR	0	-0.002	-0.027	30.172	-0.048	-0.048	0.000	0.000	0.000	0.000
116	A	121	VAL	0	-0.020	-0.013	36.613	0.216	0.216	0.000	0.000	0.000	0.000
117	A	122	ASN	0	0.018	-0.006	39.744	-0.140	-0.140	0.000	0.000	0.000	0.000
118	A	123	ASP	-1	-0.778	-0.868	42.191	-6.884	-6.884	0.000	0.000	0.000	0.000
119	A	124	PRO	0	0.030	0.021	41.289	-0.082	-0.082	0.000	0.000	0.000	0.000
120	A	125	SER	0	-0.038	-0.037	42.463	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.027	-0.016	43.921	0.032	0.032	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.920	0.974	35.433	8.468	8.468	0.000	0.000	0.000	0.000
123	A	128	SER	0	-0.015	-0.003	41.303	-0.106	-0.106	0.000	0.000	0.000	0.000
124	A	129	ALA	0	0.009	-0.005	43.199	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	130	PHE	0	-0.045	-0.028	40.927	0.051	0.051	0.000	0.000	0.000	0.000
126	A	131	MET	0	-0.020	-0.014	35.745	-0.104	-0.104	0.000	0.000	0.000	0.000
127	A	132	GLU	-1	-0.855	-0.933	40.464	-7.298	-7.298	0.000	0.000	0.000	0.000
128	A	133	HIS	0	-0.027	-0.004	42.950	0.038	0.038	0.000	0.000	0.000	0.000
129	A	134	ALA	0	0.020	0.006	42.323	-0.178	-0.178	0.000	0.000	0.000	0.000
130	A	135	THR	0	0.043	0.013	40.772	-0.082	-0.082	0.000	0.000	0.000	0.000
131	A	136	ILE	0	-0.020	0.005	37.727	-0.224	-0.224	0.000	0.000	0.000	0.000
132	A	137	LYS	1	0.911	0.963	37.590	7.007	7.007	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.954	-0.951	37.996	-7.802	-7.802	0.000	0.000	0.000	0.000
134	A	139	THR	0	-0.012	-0.021	33.979	-0.215	-0.215	0.000	0.000	0.000	0.000
135	A	140	LEU	0	0.009	-0.006	32.855	-0.304	-0.304	0.000	0.000	0.000	0.000
136	A	141	SER	0	-0.037	-0.032	33.165	-0.248	-0.248	0.000	0.000	0.000	0.000
137	A	142	GLN	0	-0.016	0.005	33.057	-0.328	-0.328	0.000	0.000	0.000	0.000
138	A	143	ALA	0	-0.015	-0.009	29.327	-0.287	-0.287	0.000	0.000	0.000	0.000
139	A	144	ARG	1	0.865	0.905	28.759	8.848	8.848	0.000	0.000	0.000	0.000
140	A	145	LYS	1	0.936	0.980	29.920	9.124	9.124	0.000	0.000	0.000	0.000
141	A	146	ALA	0	-0.020	0.006	26.497	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.787	-0.901	24.690	-11.086	-11.086	0.000	0.000	0.000	0.000
143	A	148	PHE	0	-0.048	-0.029	19.065	-0.705	-0.705	0.000	0.000	0.000	0.000
144	A	149	ALA	0	0.041	0.032	21.165	0.647	0.647	0.000	0.000	0.000	0.000
145	A	150	LEU	0	-0.041	-0.015	17.474	-0.899	-0.899	0.000	0.000	0.000	0.000
146	A	151	VAL	0	0.022	0.013	19.052	0.712	0.712	0.000	0.000	0.000	0.000
147	A	152	GLY	0	0.001	-0.005	18.306	-0.969	-0.969	0.000	0.000	0.000	0.000
148	A	153	ILE	0	0.000	0.007	15.908	0.319	0.319	0.000	0.000	0.000	0.000
149	A	154	GLY	0	0.017	0.029	19.080	-0.654	-0.654	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.801	-0.918	21.823	-13.466	-13.466	0.000	0.000	0.000	0.000
151	A	156	MET	0	0.004	-0.005	23.502	0.248	0.248	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.908	-0.950	25.585	-11.258	-11.258	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.922	-0.935	21.602	-14.056	-14.056	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.038	-0.056	25.560	0.545	0.545	0.000	0.000	0.000	0.000
155	A	160	SER	0	-0.037	-0.019	28.535	0.526	0.526	0.000	0.000	0.000	0.000
156	A	161	HIS	0	-0.049	-0.033	28.198	0.608	0.608	0.000	0.000	0.000	0.000
157	A	162	MET	0	0.024	0.016	31.804	0.237	0.237	0.000	0.000	0.000	0.000
158	A	163	VAL	0	-0.016	-0.001	34.231	0.299	0.299	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.780	0.885	31.544	9.970	9.970	0.000	0.000	0.000	0.000
160	A	165	LEU	0	-0.043	-0.019	34.618	0.144	0.144	0.000	0.000	0.000	0.000
161	A	166	GLY	0	-0.002	0.011	38.243	0.163	0.163	0.000	0.000	0.000	0.000
162	A	167	PHE	0	-0.032	-0.013	36.910	0.171	0.171	0.000	0.000	0.000	0.000
163	A	168	PHE	0	0.053	0.018	34.804	0.061	0.061	0.000	0.000	0.000	0.000
164	A	169	THR	0	0.007	-0.025	38.934	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	170	PRO	0	0.026	-0.009	37.549	-0.166	-0.166	0.000	0.000	0.000	0.000
166	A	171	LYS	1	0.838	0.910	37.721	7.225	7.225	0.000	0.000	0.000	0.000
167	A	172	GLU	-1	-0.723	-0.826	38.800	-7.845	-7.845	0.000	0.000	0.000	0.000
168	A	173	PHE	0	0.003	0.003	30.402	-0.154	-0.154	0.000	0.000	0.000	0.000
169	A	174	VAL	0	-0.004	-0.006	33.877	-0.274	-0.274	0.000	0.000	0.000	0.000
170	A	175	GLU	-1	-0.846	-0.909	34.937	-7.800	-7.800	0.000	0.000	0.000	0.000
171	A	176	ALA	0	0.050	0.029	33.313	-0.057	-0.057	0.000	0.000	0.000	0.000
172	A	177	ARG	1	0.918	0.966	25.612	11.160	11.160	0.000	0.000	0.000	0.000
173	A	178	LEU	0	-0.093	-0.055	31.724	-0.184	-0.184	0.000	0.000	0.000	0.000
174	A	179	ASN	0	-0.055	-0.015	34.380	0.065	0.065	0.000	0.000	0.000	0.000
175	A	180	ASP	-1	-0.777	-0.887	33.859	-8.787	-8.787	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.002	0.009	30.842	-0.227	-0.227	0.000	0.000	0.000	0.000
177	A	182	ILE	0	-0.032	-0.020	27.830	-0.494	-0.494	0.000	0.000	0.000	0.000
178	A	183	VAL	0	-0.052	-0.040	23.295	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	184	GLY	0	-0.012	-0.010	23.146	-0.559	-0.559	0.000	0.000	0.000	0.000
180	A	185	ASP	-1	-0.820	-0.874	23.814	-12.483	-12.483	0.000	0.000	0.000	0.000
181	A	186	ILE	0	0.008	-0.004	20.444	-0.845	-0.845	0.000	0.000	0.000	0.000
182	A	187	GLY	0	0.004	-0.006	22.336	0.491	0.491	0.000	0.000	0.000	0.000
183	A	188	GLY	0	-0.019	-0.016	23.842	0.371	0.371	0.000	0.000	0.000	0.000
184	A	189	PHE	0	-0.028	-0.032	25.324	0.338	0.338	0.000	0.000	0.000	0.000
185	A	190	ASP	-1	-0.756	-0.875	27.272	-9.900	-9.900	0.000	0.000	0.000	0.000
186	A	191	PHE	0	-0.035	-0.028	26.679	-0.446	-0.446	0.000	0.000	0.000	0.000
187	A	192	PHE	0	0.037	0.030	21.573	0.127	0.127	0.000	0.000	0.000	0.000
188	A	193	LYS	1	0.903	0.961	26.361	10.223	10.223	0.000	0.000	0.000	0.000
189	A	194	LEU	0	-0.016	-0.020	21.126	-0.459	-0.459	0.000	0.000	0.000	0.000
190	A	195	ASP	-1	-0.819	-0.887	23.060	-11.635	-11.635	0.000	0.000	0.000	0.000
191	A	196	GLY	0	0.030	0.009	23.822	-0.168	-0.168	0.000	0.000	0.000	0.000
192	A	197	THR	0	-0.086	-0.062	24.389	0.261	0.261	0.000	0.000	0.000	0.000
193	A	198	ASP	-1	-0.837	-0.935	28.116	-11.104	-11.104	0.000	0.000	0.000	0.000
194	A	199	ALA	0	-0.041	-0.023	29.789	0.211	0.211	0.000	0.000	0.000	0.000
195	A	200	ASP	-1	-0.924	-0.956	32.414	-8.636	-8.636	0.000	0.000	0.000	0.000
196	A	201	THR	0	-0.041	-0.026	32.452	0.070	0.070	0.000	0.000	0.000	0.000
197	A	202	LEU	0	-0.037	-0.032	35.667	0.045	0.045	0.000	0.000	0.000	0.000
198	A	203	MET	0	-0.030	-0.001	30.740	0.028	0.028	0.000	0.000	0.000	0.000
199	A	204	ARG	1	0.881	0.930	32.290	9.469	9.469	0.000	0.000	0.000	0.000
200	A	205	GLY	0	-0.011	-0.002	34.442	0.118	0.118	0.000	0.000	0.000	0.000
201	A	206	ARG	1	0.789	0.883	36.426	8.062	8.062	0.000	0.000	0.000	0.000
202	A	207	VAL	0	-0.003	0.001	31.415	0.009	0.009	0.000	0.000	0.000	0.000
203	A	208	ILE	0	-0.046	-0.015	34.781	0.159	0.159	0.000	0.000	0.000	0.000
204	A	209	GLY	0	0.030	-0.018	31.700	-0.173	-0.173	0.000	0.000	0.000	0.000
205	A	210	LEU	0	-0.055	-0.010	27.752	0.268	0.268	0.000	0.000	0.000	0.000
206	A	211	GLU	-1	-0.872	-0.916	30.232	-9.153	-9.153	0.000	0.000	0.000	0.000
207	A	212	MET	0	-0.004	-0.008	25.089	-0.460	-0.460	0.000	0.000	0.000	0.000
208	A	213	GLU	-1	-0.819	-0.902	27.301	-10.799	-10.799	0.000	0.000	0.000	0.000
209	A	214	ASP	-1	-0.796	-0.876	29.437	-9.662	-9.662	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.021	-0.016	22.935	-0.200	-0.200	0.000	0.000	0.000	0.000
211	A	216	ARG	1	0.816	0.898	24.734	11.213	11.213	0.000	0.000	0.000	0.000
212	A	217	GLN	0	-0.100	-0.060	26.126	0.206	0.206	0.000	0.000	0.000	0.000
213	A	218	ILE	0	-0.026	0.002	23.206	0.116	0.116	0.000	0.000	0.000	0.000
214	A	219	PRO	0	-0.031	-0.009	23.644	-0.489	-0.489	0.000	0.000	0.000	0.000
215	A	220	ASN	0	-0.042	-0.022	18.903	-1.123	-1.123	0.000	0.000	0.000	0.000
216	A	221	VAL	0	0.036	0.028	19.104	-0.063	-0.063	0.000	0.000	0.000	0.000
217	A	222	VAL	0	-0.029	-0.023	14.322	-1.171	-1.171	0.000	0.000	0.000	0.000
218	A	223	ALA	0	0.034	0.024	15.364	0.858	0.858	0.000	0.000	0.000	0.000
219	A	224	MET	0	-0.042	-0.016	13.760	-1.523	-1.523	0.000	0.000	0.000	0.000
220	A	225	ALA	0	0.051	0.023	13.359	1.350	1.350	0.000	0.000	0.000	0.000
221	A	226	SER	0	0.012	0.005	12.358	-2.252	-2.252	0.000	0.000	0.000	0.000
222	A	227	GLU	-1	-0.866	-0.926	13.003	-16.805	-16.805	0.000	0.000	0.000	0.000
223	A	228	SER	0	0.062	0.021	12.552	0.968	0.968	0.000	0.000	0.000	0.000
224	A	229	ARG	1	0.912	0.944	14.309	16.161	16.161	0.000	0.000	0.000	0.000
225	A	230	LYS	1	0.842	0.914	17.254	15.530	15.530	0.000	0.000	0.000	0.000
226	A	231	ALA	0	0.021	0.013	14.527	0.043	0.043	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.013	0.005	16.041	-0.063	-0.063	0.000	0.000	0.000	0.000
228	A	233	SER	0	0.008	-0.009	19.385	0.196	0.196	0.000	0.000	0.000	0.000
229	A	234	ILE	0	-0.007	-0.006	13.540	0.072	0.072	0.000	0.000	0.000	0.000
230	A	235	MET	0	-0.025	-0.003	16.453	-0.504	-0.504	0.000	0.000	0.000	0.000
231	A	236	GLY	0	-0.008	-0.001	17.534	0.304	0.304	0.000	0.000	0.000	0.000
232	A	237	ALA	0	0.031	0.015	18.392	0.283	0.283	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.046	-0.012	13.529	0.038	0.038	0.000	0.000	0.000	0.000
234	A	239	ARG	1	0.891	0.953	17.966	15.008	15.008	0.000	0.000	0.000	0.000
235	A	240	THR	0	-0.014	-0.006	20.956	0.507	0.507	0.000	0.000	0.000	0.000
236	A	241	GLY	0	-0.017	-0.001	20.946	0.598	0.598	0.000	0.000	0.000	0.000
237	A	242	VAL	0	-0.031	-0.009	21.768	0.129	0.129	0.000	0.000	0.000	0.000
238	A	243	ILE	0	-0.022	-0.013	15.475	-0.200	-0.200	0.000	0.000	0.000	0.000
239	A	244	ASP	-1	-0.779	-0.869	16.950	-15.869	-15.869	0.000	0.000	0.000	0.000
240	A	245	VAL	0	-0.046	-0.042	12.028	-1.469	-1.469	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.049	0.044	10.373	0.548	0.548	0.000	0.000	0.000	0.000
242	A	247	ALA	0	-0.020	-0.015	9.219	-2.935	-2.935	0.000	0.000	0.000	0.000
243	A	248	THR	0	0.023	-0.019	8.231	1.793	1.793	0.000	0.000	0.000	0.000
244	A	249	SER	0	0.002	-0.003	6.988	-2.593	-2.593	0.000	0.000	0.000	0.000
246	A	251	SER	0	0.011	-0.040	5.473	1.910	1.910	0.000	0.000	0.000	0.000
247	A	252	CYS	0	-0.069	-0.015	8.981	3.154	3.154	0.000	0.000	0.000	0.000
248	A	253	ALA	0	0.015	0.009	5.507	1.622	1.622	0.000	0.000	0.000	0.000
249	A	254	MET	0	-0.042	-0.025	5.885	2.176	2.176	0.000	0.000	0.000	0.000
250	A	255	ALA	0	-0.004	0.005	8.824	2.221	2.221	0.000	0.000	0.000	0.000
251	A	256	LEU	0	0.007	0.001	10.558	1.538	1.538	0.000	0.000	0.000	0.000
252	A	257	LEU	0	0.003	-0.008	7.865	0.926	0.926	0.000	0.000	0.000	0.000
253	A	258	ASN	0	0.021	0.014	11.822	1.566	1.566	0.000	0.000	0.000	0.000
254	A	259	LEU	0	-0.035	-0.025	14.255	1.373	1.373	0.000	0.000	0.000	0.000
255	A	260	ALA	0	0.013	0.007	14.793	0.955	0.955	0.000	0.000	0.000	0.000
256	A	261	GLU	-1	-1.054	-1.027	13.352	-21.938	-21.938	0.000	0.000	0.000	0.000
257	A	262	ASN	-1	-0.991	-0.976	17.367	-13.566	-13.566	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:6:SER)