FMO DATABASE

FMODB ID: QM2NY

Calculation Name: 6FK5-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (4s)-2-methyl-2,4-pentanediol

Ligand 3-letter code: MPD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6FK5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K100

Base Structure: X-ray

Registration Date: 2025-10-04

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	-3674835.500186
FMO2-HF: Nuclear repulsion	3572166.450994
FMO2-HF: Total energy	-102669.049192
FMO2-MP2: Total energy	-102968.557988

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-149.369	-145.844	14.26	-9.52	-8.265	-0.092

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.787 / q_NPA : 0.887

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	2	LYS	1	0.817	0.935	3.836	30.359	31.608	-0.017	-0.572	-0.659	-0.001
255	A	254	PHE	0	0.025	0.008	4.321	5.326	5.577	-0.001	-0.111	-0.139	0.000
256	A	255	ASP	-1	-0.883	-0.948	1.943	-81.050	-80.070	11.625	-8.334	-4.272	-0.051
257	A	256	TRP	-1	-0.849	-0.915	2.116	-59.336	-58.291	2.653	-0.503	-3.195	-0.040
4	A	3	ILE	0	-0.010	-0.005	6.213	1.918	1.918	0.000	0.000	0.000	0.000
5	A	4	THR	0	0.015	-0.006	9.910	0.480	0.480	0.000	0.000	0.000	0.000
6	A	5	THR	0	0.046	0.021	13.112	0.506	0.506	0.000	0.000	0.000	0.000
7	A	6	TRP	0	-0.015	-0.030	16.738	0.248	0.248	0.000	0.000	0.000	0.000
8	A	7	ASN	0	0.032	0.016	19.943	0.315	0.315	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.028	0.030	22.392	0.407	0.407	0.000	0.000	0.000	0.000
10	A	9	ASN	0	0.000	0.015	24.815	0.608	0.608	0.000	0.000	0.000	0.000
11	A	10	SER	0	0.013	0.011	28.524	0.253	0.253	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.045	0.024	23.967	-0.074	-0.074	0.000	0.000	0.000	0.000
13	A	12	ASN	0	0.002	-0.013	27.239	-0.254	-0.254	0.000	0.000	0.000	0.000
14	A	13	VAL	0	-0.088	-0.031	30.155	0.207	0.207	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.823	0.887	25.301	10.796	10.796	0.000	0.000	0.000	0.000
16	A	15	LEU	0	0.043	0.035	23.948	-0.474	-0.474	0.000	0.000	0.000	0.000
17	A	16	PRO	0	-0.009	-0.015	24.050	-0.443	-0.443	0.000	0.000	0.000	0.000
18	A	17	GLN	0	0.037	0.023	23.169	-0.564	-0.564	0.000	0.000	0.000	0.000
19	A	18	VAL	0	0.006	-0.002	19.651	-0.565	-0.565	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.012	-0.020	19.174	-0.708	-0.708	0.000	0.000	0.000	0.000
21	A	20	ASN	0	0.028	0.020	19.439	-0.398	-0.398	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.010	0.019	15.021	-0.607	-0.607	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.040	-0.027	14.816	-1.256	-1.256	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.038	-0.022	15.951	-0.393	-0.393	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.902	-0.958	15.621	-15.813	-15.813	0.000	0.000	0.000	0.000
26	A	25	ASN	0	-0.044	-0.022	10.075	-2.167	-2.167	0.000	0.000	0.000	0.000
27	A	26	PRO	0	0.027	0.026	11.454	-0.611	-0.611	0.000	0.000	0.000	0.000
28	A	27	PRO	0	-0.015	0.006	8.672	-2.268	-2.268	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.813	-0.915	5.560	-46.642	-46.642	0.000	0.000	0.000	0.000
30	A	29	ILE	0	-0.045	-0.043	8.896	2.767	2.767	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.018	0.016	11.795	-0.272	-0.272	0.000	0.000	0.000	0.000
32	A	31	VAL	0	-0.041	-0.015	14.691	0.808	0.808	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.009	0.005	17.557	0.378	0.378	0.000	0.000	0.000	0.000
34	A	33	GLN	0	-0.016	-0.032	19.769	0.516	0.516	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.840	-0.900	24.159	-10.287	-10.287	0.000	0.000	0.000	0.000
36	A	35	LEU	0	0.002	0.005	24.114	0.174	0.174	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.808	0.895	27.725	10.046	10.046	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.051	-0.002	28.382	0.301	0.301	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.780	-0.891	31.513	-9.129	-9.129	0.000	0.000	0.000	0.000
40	A	39	GLN	0	0.040	0.019	28.443	-0.193	-0.193	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.803	-0.893	31.295	-9.189	-9.189	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.775	0.868	32.553	8.904	8.904	0.000	0.000	0.000	0.000
43	A	42	PHE	0	0.058	0.034	22.562	-0.085	-0.085	0.000	0.000	0.000	0.000
44	A	43	PRO	0	0.018	0.018	25.453	0.144	0.144	0.000	0.000	0.000	0.000
45	A	44	ALA	0	-0.003	-0.011	24.857	-0.323	-0.323	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.048	0.016	24.546	-0.415	-0.415	0.000	0.000	0.000	0.000
47	A	46	ALA	0	-0.007	0.005	25.578	-0.129	-0.129	0.000	0.000	0.000	0.000
48	A	47	LEU	0	0.041	0.009	20.512	-0.338	-0.338	0.000	0.000	0.000	0.000
49	A	48	GLN	0	0.003	-0.006	20.495	-0.465	-0.465	0.000	0.000	0.000	0.000
50	A	49	MET	0	-0.037	-0.012	21.793	-0.248	-0.248	0.000	0.000	0.000	0.000
51	A	50	MET	0	-0.009	0.014	19.283	0.095	0.095	0.000	0.000	0.000	0.000
52	A	51	GLY	0	0.013	0.015	17.876	-0.977	-0.977	0.000	0.000	0.000	0.000
53	A	52	TRP	0	-0.068	-0.026	12.373	-1.586	-1.586	0.000	0.000	0.000	0.000
54	A	53	HIS	0	0.004	0.010	15.970	1.955	1.955	0.000	0.000	0.000	0.000
55	A	54	CYS	0	-0.044	-0.023	18.310	-0.505	-0.505	0.000	0.000	0.000	0.000
56	A	55	VAL	0	0.025	0.019	20.078	0.579	0.579	0.000	0.000	0.000	0.000
57	A	56	TRP	0	-0.029	-0.034	22.224	-0.554	-0.554	0.000	0.000	0.000	0.000
58	A	57	SER	0	0.049	0.035	24.957	0.527	0.527	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.030	0.008	27.755	-0.177	-0.177	0.000	0.000	0.000	0.000
60	A	59	GLN	0	0.042	0.027	30.297	0.040	0.040	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.895	0.934	33.762	8.178	8.178	0.000	0.000	0.000	0.000
62	A	61	THR	0	0.004	0.008	36.025	0.004	0.004	0.000	0.000	0.000	0.000
63	A	62	TYR	0	-0.012	-0.015	33.975	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	63	ASN	0	-0.039	-0.031	30.311	-0.151	-0.151	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.024	0.023	28.536	0.018	0.018	0.000	0.000	0.000	0.000
66	A	65	VAL	0	-0.006	-0.014	23.550	-0.150	-0.150	0.000	0.000	0.000	0.000
67	A	66	ALA	0	-0.019	-0.014	22.058	0.334	0.334	0.000	0.000	0.000	0.000
68	A	67	ILE	0	0.005	0.009	16.132	-0.515	-0.515	0.000	0.000	0.000	0.000
69	A	68	VAL	0	0.009	0.002	16.714	0.778	0.778	0.000	0.000	0.000	0.000
70	A	69	SER	0	0.002	-0.012	13.206	-0.885	-0.885	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.893	0.948	10.771	22.257	22.257	0.000	0.000	0.000	0.000
72	A	71	SER	0	-0.033	-0.023	10.565	1.615	1.615	0.000	0.000	0.000	0.000
73	A	72	VAL	0	0.014	0.004	13.107	0.557	0.557	0.000	0.000	0.000	0.000
74	A	73	PRO	0	-0.022	0.002	15.695	-0.743	-0.743	0.000	0.000	0.000	0.000
75	A	74	GLN	0	0.036	0.009	16.981	1.753	1.753	0.000	0.000	0.000	0.000
76	A	75	ASP	-1	-0.851	-0.926	18.879	-16.576	-16.576	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.028	-0.004	20.545	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	77	HIS	0	0.008	0.016	22.370	0.914	0.914	0.000	0.000	0.000	0.000
79	A	78	PHE	0	-0.009	-0.024	24.238	-0.407	-0.407	0.000	0.000	0.000	0.000
80	A	79	GLY	0	-0.007	-0.001	27.035	0.373	0.373	0.000	0.000	0.000	0.000
81	A	80	LEU	0	0.011	-0.001	26.763	-0.462	-0.462	0.000	0.000	0.000	0.000
82	A	81	PRO	0	0.021	0.006	28.115	0.380	0.380	0.000	0.000	0.000	0.000
83	A	82	ALA	0	-0.010	0.006	31.203	0.322	0.322	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.031	-0.025	32.885	0.264	0.264	0.000	0.000	0.000	0.000
85	A	84	PRO	0	-0.002	0.009	34.071	-0.126	-0.126	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.897	-0.943	35.085	-8.175	-8.175	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.787	-0.866	33.701	-9.288	-9.288	0.000	0.000	0.000	0.000
88	A	87	PRO	0	-0.052	-0.032	34.694	-0.235	-0.235	0.000	0.000	0.000	0.000
89	A	88	GLN	0	-0.042	-0.019	33.214	-0.284	-0.284	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.910	0.965	29.419	9.553	9.553	0.000	0.000	0.000	0.000
91	A	90	ARG	1	0.850	0.906	27.884	10.035	10.035	0.000	0.000	0.000	0.000
92	A	91	VAL	0	0.039	0.030	23.902	-0.363	-0.363	0.000	0.000	0.000	0.000
93	A	92	ILE	0	-0.041	-0.009	21.474	0.478	0.478	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.008	0.012	19.841	-0.597	-0.597	0.000	0.000	0.000	0.000
95	A	94	ALA	0	0.017	0.007	17.503	0.701	0.701	0.000	0.000	0.000	0.000
96	A	95	THR	0	-0.017	-0.002	14.096	-1.072	-1.072	0.000	0.000	0.000	0.000
97	A	96	VAL	0	0.017	0.005	11.348	0.704	0.704	0.000	0.000	0.000	0.000
98	A	97	SER	0	0.006	0.006	7.717	-0.222	-0.222	0.000	0.000	0.000	0.000
99	A	98	GLY	0	-0.003	0.012	8.299	-3.385	-3.385	0.000	0.000	0.000	0.000
100	A	99	VAL	0	-0.014	-0.007	7.859	-0.137	-0.137	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.762	0.870	10.833	17.640	17.640	0.000	0.000	0.000	0.000
102	A	101	VAL	0	0.013	0.004	12.942	-0.311	-0.311	0.000	0.000	0.000	0.000
103	A	102	ILE	0	0.028	0.003	15.450	1.209	1.209	0.000	0.000	0.000	0.000
104	A	103	ASN	0	-0.019	-0.008	18.731	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	104	VAL	0	0.031	0.008	20.071	0.831	0.831	0.000	0.000	0.000	0.000
106	A	105	TYR	0	-0.017	-0.018	23.143	0.009	0.009	0.000	0.000	0.000	0.000
107	A	106	CYS	0	0.014	0.045	24.872	0.462	0.462	0.000	0.000	0.000	0.000
108	A	107	VAL	0	-0.032	-0.005	27.727	0.146	0.146	0.000	0.000	0.000	0.000
109	A	108	ASN	0	-0.006	-0.019	31.392	0.250	0.250	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.051	0.018	32.456	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.840	-0.883	35.610	-7.518	-7.518	0.000	0.000	0.000	0.000
112	A	111	ALA	0	0.028	0.003	37.990	0.001	0.001	0.000	0.000	0.000	0.000
113	A	112	LEU	0	0.023	0.010	37.816	0.009	0.009	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.922	-0.947	40.774	-7.145	-7.145	0.000	0.000	0.000	0.000
115	A	114	SER	0	-0.032	-0.031	40.785	0.137	0.137	0.000	0.000	0.000	0.000
116	A	115	PRO	0	-0.010	-0.021	41.597	-0.142	-0.142	0.000	0.000	0.000	0.000
117	A	116	LYS	1	0.837	0.902	37.733	7.669	7.669	0.000	0.000	0.000	0.000
118	A	117	PHE	0	0.049	0.032	35.944	-0.316	-0.316	0.000	0.000	0.000	0.000
119	A	118	LYS	1	1.004	0.999	37.274	7.074	7.074	0.000	0.000	0.000	0.000
120	A	119	TYR	0	-0.073	-0.062	33.865	-0.132	-0.132	0.000	0.000	0.000	0.000
121	A	120	LYS	1	0.774	0.869	30.924	9.807	9.807	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.895	-0.946	33.109	-8.554	-8.554	0.000	0.000	0.000	0.000
123	A	122	GLN	0	-0.032	-0.015	34.197	-0.256	-0.256	0.000	0.000	0.000	0.000
124	A	123	TRP	0	0.039	0.012	26.139	-0.279	-0.279	0.000	0.000	0.000	0.000
125	A	124	PHE	0	0.032	-0.002	26.669	-0.373	-0.373	0.000	0.000	0.000	0.000
126	A	125	ALA	0	0.005	0.030	29.533	-0.339	-0.339	0.000	0.000	0.000	0.000
127	A	126	ALA	0	0.002	-0.007	30.802	-0.216	-0.216	0.000	0.000	0.000	0.000
128	A	127	LEU	0	-0.024	-0.012	23.861	-0.288	-0.288	0.000	0.000	0.000	0.000
129	A	128	THR	0	-0.014	-0.029	26.174	-0.513	-0.513	0.000	0.000	0.000	0.000
130	A	129	GLU	-1	-0.835	-0.895	26.821	-10.759	-10.759	0.000	0.000	0.000	0.000
131	A	130	PHE	0	-0.014	-0.008	23.317	-0.223	-0.223	0.000	0.000	0.000	0.000
132	A	131	VAL	0	0.015	0.003	21.035	-0.479	-0.479	0.000	0.000	0.000	0.000
133	A	132	ARG	1	0.880	0.920	22.367	10.587	10.587	0.000	0.000	0.000	0.000
134	A	133	ASP	-1	-0.799	-0.867	23.962	-12.346	-12.346	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.813	-0.873	20.248	-15.247	-15.247	0.000	0.000	0.000	0.000
136	A	135	MET	0	-0.021	-0.018	18.579	-0.764	-0.764	0.000	0.000	0.000	0.000
137	A	136	THR	0	-0.107	-0.053	20.447	-0.122	-0.122	0.000	0.000	0.000	0.000
138	A	137	ARG	1	0.726	0.830	20.343	13.378	13.378	0.000	0.000	0.000	0.000
139	A	138	HIS	0	-0.006	-0.004	15.703	-1.609	-1.609	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.054	0.029	14.975	-0.120	-0.120	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.859	0.963	5.911	41.216	41.216	0.000	0.000	0.000	0.000
142	A	141	LEU	0	0.028	0.011	12.009	0.074	0.074	0.000	0.000	0.000	0.000
143	A	142	VAL	0	-0.007	-0.008	10.831	-0.498	-0.498	0.000	0.000	0.000	0.000
144	A	143	LEU	0	0.021	0.028	14.197	0.597	0.597	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.015	-0.016	13.880	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	145	GLY	0	0.053	0.029	17.804	0.395	0.395	0.000	0.000	0.000	0.000
147	A	146	ASN	0	-0.048	-0.025	20.513	0.102	0.102	0.000	0.000	0.000	0.000
148	A	147	PHE	0	0.044	-0.012	20.226	0.419	0.419	0.000	0.000	0.000	0.000
149	A	148	ASN	0	-0.075	-0.033	25.419	0.698	0.698	0.000	0.000	0.000	0.000
150	A	149	ILE	0	0.017	0.014	27.133	0.523	0.523	0.000	0.000	0.000	0.000
151	A	150	ALA	0	0.046	0.025	26.475	-0.554	-0.554	0.000	0.000	0.000	0.000
152	A	151	PRO	0	-0.043	-0.008	23.977	0.439	0.439	0.000	0.000	0.000	0.000
153	A	152	ALA	0	0.069	0.031	27.285	0.345	0.345	0.000	0.000	0.000	0.000
154	A	153	ASP	-1	-0.793	-0.899	29.044	-9.343	-9.343	0.000	0.000	0.000	0.000
155	A	154	ALA	0	0.004	0.005	27.447	0.105	0.105	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.776	-0.848	25.081	-12.750	-12.750	0.000	0.000	0.000	0.000
157	A	156	CYS	0	-0.048	-0.019	27.544	0.091	0.091	0.000	0.000	0.000	0.000
158	A	157	TYR	0	-0.013	0.000	30.989	0.095	0.095	0.000	0.000	0.000	0.000
159	A	158	ASP	-1	-0.821	-0.913	32.630	-7.907	-7.907	0.000	0.000	0.000	0.000
160	A	159	PRO	0	0.065	0.032	33.913	0.151	0.151	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.879	-0.940	36.322	-7.858	-7.858	0.000	0.000	0.000	0.000
162	A	161	LYS	1	0.718	0.841	39.405	7.960	7.960	0.000	0.000	0.000	0.000
163	A	162	TRP	0	-0.030	-0.043	35.459	0.006	0.006	0.000	0.000	0.000	0.000
164	A	163	HIS	0	0.060	0.042	37.316	-0.275	-0.275	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.818	-0.877	38.422	-8.107	-8.107	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.890	0.967	37.663	7.666	7.666	0.000	0.000	0.000	0.000
167	A	166	ILE	0	-0.001	-0.002	34.549	-0.210	-0.210	0.000	0.000	0.000	0.000
168	A	167	HIS	1	0.797	0.881	30.754	9.686	9.686	0.000	0.000	0.000	0.000
169	A	168	CYS	0	-0.003	0.001	31.164	-0.459	-0.459	0.000	0.000	0.000	0.000
170	A	169	SER	0	0.013	0.008	33.451	0.080	0.080	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.019	-0.053	33.943	-0.318	-0.318	0.000	0.000	0.000	0.000
172	A	171	VAL	0	0.002	0.004	34.381	-0.196	-0.196	0.000	0.000	0.000	0.000
173	A	172	GLU	-1	-0.736	-0.839	31.536	-9.662	-9.662	0.000	0.000	0.000	0.000
174	A	173	ARG	1	0.808	0.891	29.780	9.445	9.445	0.000	0.000	0.000	0.000
175	A	174	GLN	0	0.012	0.008	29.568	-0.211	-0.211	0.000	0.000	0.000	0.000
176	A	175	TRP	0	-0.040	-0.027	30.324	-0.267	-0.267	0.000	0.000	0.000	0.000
177	A	176	PHE	0	-0.001	-0.008	21.928	-0.331	-0.331	0.000	0.000	0.000	0.000
178	A	177	GLN	0	-0.025	-0.025	25.559	-0.552	-0.552	0.000	0.000	0.000	0.000
179	A	178	ASN	0	0.022	0.009	26.614	-0.196	-0.196	0.000	0.000	0.000	0.000
180	A	179	LEU	0	-0.028	-0.008	23.283	-0.194	-0.194	0.000	0.000	0.000	0.000
181	A	180	LEU	0	-0.021	-0.003	21.076	-0.641	-0.641	0.000	0.000	0.000	0.000
182	A	181	ASP	-1	-0.840	-0.914	22.990	-11.694	-11.694	0.000	0.000	0.000	0.000
183	A	182	LEU	0	-0.102	-0.046	22.788	0.218	0.218	0.000	0.000	0.000	0.000
184	A	183	GLY	0	-0.014	-0.001	21.138	-0.282	-0.282	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.082	-0.045	17.363	-1.143	-1.143	0.000	0.000	0.000	0.000
186	A	185	THR	0	0.003	-0.001	15.962	0.801	0.801	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.774	-0.883	16.863	-16.109	-16.109	0.000	0.000	0.000	0.000
188	A	187	SER	0	-0.011	-0.035	12.871	-0.129	-0.129	0.000	0.000	0.000	0.000
189	A	188	LEU	0	0.005	0.002	14.914	-0.368	-0.368	0.000	0.000	0.000	0.000
190	A	189	ARG	1	0.768	0.865	16.826	13.349	13.349	0.000	0.000	0.000	0.000
191	A	190	GLN	0	-0.013	-0.003	12.907	1.016	1.016	0.000	0.000	0.000	0.000
192	A	191	VAL	0	-0.044	-0.013	12.443	0.050	0.050	0.000	0.000	0.000	0.000
193	A	192	HIS	0	-0.028	-0.012	15.073	1.416	1.416	0.000	0.000	0.000	0.000
194	A	193	PRO	0	0.003	0.000	19.069	0.579	0.579	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.905	-0.945	21.813	-11.010	-11.010	0.000	0.000	0.000	0.000
196	A	195	GLY	0	0.003	-0.002	23.675	-0.351	-0.351	0.000	0.000	0.000	0.000
197	A	196	ALA	0	-0.020	-0.003	25.422	-0.186	-0.186	0.000	0.000	0.000	0.000
198	A	197	PHE	0	0.018	0.003	19.247	-0.250	-0.250	0.000	0.000	0.000	0.000
199	A	198	TYR	0	-0.053	-0.024	22.969	-0.222	-0.222	0.000	0.000	0.000	0.000
200	A	199	THR	0	0.022	-0.027	20.992	-0.146	-0.146	0.000	0.000	0.000	0.000
201	A	200	TRP	0	-0.066	-0.033	23.637	0.109	0.109	0.000	0.000	0.000	0.000
202	A	201	PHE	0	0.042	0.012	25.050	0.276	0.276	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.769	-0.842	29.877	-8.715	-8.715	0.000	0.000	0.000	0.000
204	A	203	TYR	0	-0.044	-0.045	30.296	0.044	0.044	0.000	0.000	0.000	0.000
205	A	204	ARG	1	0.829	0.887	34.512	8.417	8.417	0.000	0.000	0.000	0.000
206	A	205	GLY	0	0.018	-0.004	36.757	-0.144	-0.144	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.002	0.002	35.917	0.021	0.021	0.000	0.000	0.000	0.000
208	A	207	MET	0	-0.019	0.009	33.704	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	208	PHE	0	0.069	0.050	26.128	-0.056	-0.056	0.000	0.000	0.000	0.000
210	A	209	GLN	0	0.010	0.002	30.475	-0.233	-0.233	0.000	0.000	0.000	0.000
211	A	210	ARG	1	0.917	0.949	32.535	8.033	8.033	0.000	0.000	0.000	0.000
212	A	211	LYS	1	0.868	0.948	27.499	10.356	10.356	0.000	0.000	0.000	0.000
213	A	212	LEU	0	-0.003	-0.003	30.359	-0.104	-0.104	0.000	0.000	0.000	0.000
214	A	213	GLY	0	0.037	0.000	29.201	0.100	0.100	0.000	0.000	0.000	0.000
215	A	214	LEU	0	-0.019	-0.008	28.601	0.174	0.174	0.000	0.000	0.000	0.000
216	A	215	ARG	1	0.758	0.864	20.659	13.696	13.696	0.000	0.000	0.000	0.000
217	A	216	ILE	0	-0.039	-0.018	24.933	0.166	0.166	0.000	0.000	0.000	0.000
218	A	217	ASP	-1	-0.831	-0.866	21.022	-12.978	-12.978	0.000	0.000	0.000	0.000
219	A	218	HIS	0	0.011	0.003	19.036	-0.754	-0.754	0.000	0.000	0.000	0.000
220	A	219	ILE	0	0.031	-0.003	12.641	-0.107	-0.107	0.000	0.000	0.000	0.000
221	A	220	LEU	0	-0.008	0.032	15.778	-0.321	-0.321	0.000	0.000	0.000	0.000
222	A	221	VAL	0	-0.014	-0.009	11.766	-0.766	-0.766	0.000	0.000	0.000	0.000
223	A	222	SER	0	0.072	0.024	13.882	0.550	0.550	0.000	0.000	0.000	0.000
224	A	223	PRO	0	0.075	0.027	13.650	-1.546	-1.546	0.000	0.000	0.000	0.000
225	A	224	ALA	0	-0.022	-0.012	11.214	-0.786	-0.786	0.000	0.000	0.000	0.000
226	A	225	MET	0	-0.061	-0.016	7.348	-3.874	-3.874	0.000	0.000	0.000	0.000
227	A	226	ALA	0	0.033	0.005	9.573	-1.730	-1.730	0.000	0.000	0.000	0.000
228	A	227	ALA	0	-0.006	-0.006	11.683	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	228	ALA	0	-0.022	0.002	6.044	-0.240	-0.240	0.000	0.000	0.000	0.000
230	A	229	LEU	0	-0.069	-0.019	6.420	-4.713	-4.713	0.000	0.000	0.000	0.000
231	A	230	LYS	1	0.836	0.921	5.148	44.160	44.160	0.000	0.000	0.000	0.000
232	A	231	ASP	-1	-0.776	-0.897	8.623	-19.607	-19.607	0.000	0.000	0.000	0.000
233	A	232	VAL	0	-0.045	-0.033	10.378	-1.670	-1.670	0.000	0.000	0.000	0.000
234	A	233	ARG	1	0.770	0.857	9.576	25.667	25.667	0.000	0.000	0.000	0.000
235	A	234	VAL	0	-0.002	-0.005	14.979	-0.348	-0.348	0.000	0.000	0.000	0.000
236	A	235	ASP	-1	-0.782	-0.860	16.901	-15.124	-15.124	0.000	0.000	0.000	0.000
237	A	236	LEU	0	-0.017	-0.042	18.660	0.739	0.739	0.000	0.000	0.000	0.000
238	A	237	GLU	-1	-0.928	-0.954	20.223	-13.037	-13.037	0.000	0.000	0.000	0.000
239	A	238	THR	0	-0.021	-0.055	19.450	0.728	0.728	0.000	0.000	0.000	0.000
240	A	239	ARG	1	0.733	0.857	22.297	11.329	11.329	0.000	0.000	0.000	0.000
241	A	240	ALA	0	-0.022	-0.015	24.832	0.570	0.570	0.000	0.000	0.000	0.000
242	A	241	LEU	0	-0.012	0.023	23.149	0.384	0.384	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.911	-0.962	27.246	-8.744	-8.744	0.000	0.000	0.000	0.000
244	A	243	ARG	1	0.916	0.952	29.482	8.908	8.908	0.000	0.000	0.000	0.000
245	A	244	PRO	0	0.054	0.069	27.273	-0.190	-0.190	0.000	0.000	0.000	0.000
246	A	245	SER	0	-0.016	-0.017	25.315	0.513	0.513	0.000	0.000	0.000	0.000
247	A	246	ASP	-1	-0.809	-0.906	27.438	-10.518	-10.518	0.000	0.000	0.000	0.000
248	A	247	HIS	1	0.818	0.880	23.865	11.864	11.864	0.000	0.000	0.000	0.000
249	A	248	ALA	0	0.033	0.024	21.149	0.091	0.091	0.000	0.000	0.000	0.000
250	A	249	PRO	0	-0.035	-0.008	17.338	-0.118	-0.118	0.000	0.000	0.000	0.000
251	A	250	VAL	0	-0.004	0.002	15.679	0.201	0.201	0.000	0.000	0.000	0.000
252	A	251	THR	0	0.003	0.008	10.004	-0.535	-0.535	0.000	0.000	0.000	0.000
253	A	252	ALA	0	0.025	0.025	10.295	1.051	1.051	0.000	0.000	0.000	0.000
254	A	253	GLU	-1	-0.819	-0.886	5.847	-32.230	-32.230	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)