FMO DATABASE

FMODB ID: 6595Z

Calculation Name: 1VRM-A-Xray549

Preferred Name:

Target Type:

Ligand Name: (4s)-2-methyl-2,4-pentanediol | (4r)-2-methylpentane-2,4-diol

Ligand 3-letter code: MPD | MRD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VRM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X1N9

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	309
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4594580.36753
FMO2-HF: Nuclear repulsion	4474372.11504
FMO2-HF: Total energy	-120208.25249
FMO2-MP2: Total energy	-120563.909956

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:44:GLN)

Summations of interaction energy for fragment #1(A:44:GLN)

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.
-75.938	-71.044	0.595	-2.471	-3.018	-0.029

Interaction energy analysis for fragmet #1(A:44:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / q_NPA : 0.894

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	46	TYR	0	0.015	0.028	3.804	3.455	5.162	-0.016	-0.677	-1.014	-0.003
19	A	62	SER	0	-0.029	-0.030	2.434	-25.926	-23.162	0.608	-1.720	-1.652	-0.026
20	A	63	SER	0	-0.032	-0.046	4.591	6.393	6.550	-0.001	-0.009	-0.147	0.000
186	A	229	PHE	0	-0.019	-0.037	3.523	1.131	1.397	0.004	-0.065	-0.205	0.000
4	A	47	GLU	-1	-0.760	-0.851	6.071	-23.404	-23.404	0.000	0.000	0.000	0.000
5	A	48	LEU	0	-0.022	0.002	9.334	0.757	0.757	0.000	0.000	0.000	0.000
6	A	49	ARG	1	0.855	0.896	12.769	19.054	19.054	0.000	0.000	0.000	0.000
7	A	50	ASP	-1	-0.783	-0.860	16.170	-13.822	-13.822	0.000	0.000	0.000	0.000
8	A	51	PHE	0	-0.020	-0.021	19.752	-0.059	-0.059	0.000	0.000	0.000	0.000
9	A	52	ALA	0	-0.031	-0.020	22.874	0.090	0.090	0.000	0.000	0.000	0.000
10	A	53	LEU	0	0.012	-0.010	22.984	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	54	GLY	0	0.007	0.015	26.716	0.184	0.184	0.000	0.000	0.000	0.000
12	A	55	THR	0	0.000	0.008	23.920	0.125	0.125	0.000	0.000	0.000	0.000
13	A	56	SER	0	-0.002	0.002	20.994	-0.082	-0.082	0.000	0.000	0.000	0.000
14	A	57	VAL	0	-0.010	-0.012	19.087	-0.082	-0.082	0.000	0.000	0.000	0.000
15	A	58	ARG	1	0.780	0.852	11.137	21.435	21.435	0.000	0.000	0.000	0.000
16	A	59	ILE	0	0.004	0.019	12.272	-0.064	-0.064	0.000	0.000	0.000	0.000
17	A	60	VAL	0	-0.003	0.005	7.542	-1.749	-1.749	0.000	0.000	0.000	0.000
18	A	61	VAL	0	0.048	0.018	7.781	-0.129	-0.129	0.000	0.000	0.000	0.000
21	A	64	GLN	0	-0.033	-0.029	5.274	-2.206	-2.206	0.000	0.000	0.000	0.000
22	A	65	LYS	1	0.875	0.957	7.302	23.093	23.093	0.000	0.000	0.000	0.000
23	A	66	ILE	0	0.017	0.004	9.768	2.463	2.463	0.000	0.000	0.000	0.000
24	A	67	ASN	0	0.020	0.010	9.024	-5.890	-5.890	0.000	0.000	0.000	0.000
25	A	68	PRO	0	0.021	-0.003	5.326	2.539	2.539	0.000	0.000	0.000	0.000
26	A	69	ARG	1	0.964	0.976	7.845	28.763	28.763	0.000	0.000	0.000	0.000
27	A	70	THR	0	0.016	0.013	11.033	1.246	1.246	0.000	0.000	0.000	0.000
28	A	71	ILE	0	-0.018	0.006	9.334	1.189	1.189	0.000	0.000	0.000	0.000
29	A	72	ALA	0	-0.011	-0.015	11.641	1.223	1.223	0.000	0.000	0.000	0.000
30	A	73	GLU	-1	-0.886	-0.938	13.498	-15.612	-15.612	0.000	0.000	0.000	0.000
31	A	74	ALA	0	0.043	0.022	16.510	0.978	0.978	0.000	0.000	0.000	0.000
32	A	75	ILE	0	-0.043	-0.018	13.753	0.804	0.804	0.000	0.000	0.000	0.000
33	A	76	LEU	0	-0.002	0.004	17.537	0.929	0.929	0.000	0.000	0.000	0.000
34	A	77	GLU	-1	-0.912	-0.961	19.338	-13.711	-13.711	0.000	0.000	0.000	0.000
35	A	78	ASP	-1	-0.749	-0.838	21.248	-12.516	-12.516	0.000	0.000	0.000	0.000
36	A	79	MET	0	0.026	0.014	18.959	0.505	0.505	0.000	0.000	0.000	0.000
37	A	80	LYS	1	0.852	0.938	21.728	14.078	14.078	0.000	0.000	0.000	0.000
38	A	81	ARG	1	0.732	0.823	25.315	12.474	12.474	0.000	0.000	0.000	0.000
39	A	82	ILE	0	-0.020	-0.007	24.465	0.595	0.595	0.000	0.000	0.000	0.000
40	A	83	THR	0	-0.034	-0.036	26.312	0.365	0.365	0.000	0.000	0.000	0.000
41	A	84	TYR	0	-0.018	-0.015	27.968	0.259	0.259	0.000	0.000	0.000	0.000
42	A	85	LYS	1	0.791	0.891	30.947	10.214	10.214	0.000	0.000	0.000	0.000
43	A	86	PHE	0	0.033	-0.008	30.012	0.355	0.355	0.000	0.000	0.000	0.000
44	A	87	SER	0	0.019	0.041	33.302	0.171	0.171	0.000	0.000	0.000	0.000
45	A	88	PHE	0	0.035	0.033	34.606	0.215	0.215	0.000	0.000	0.000	0.000
46	A	89	THR	0	-0.001	-0.012	37.180	0.159	0.159	0.000	0.000	0.000	0.000
47	A	90	ASP	-1	-0.796	-0.864	34.154	-9.092	-9.092	0.000	0.000	0.000	0.000
48	A	91	GLU	-1	-0.809	-0.926	37.152	-7.508	-7.508	0.000	0.000	0.000	0.000
49	A	92	ARG	1	0.730	0.842	31.508	9.679	9.679	0.000	0.000	0.000	0.000
50	A	93	SER	0	-0.047	-0.026	35.712	-0.179	-0.179	0.000	0.000	0.000	0.000
51	A	94	VAL	0	-0.033	-0.018	35.353	0.325	0.325	0.000	0.000	0.000	0.000
52	A	95	VAL	0	0.007	0.005	35.741	0.224	0.224	0.000	0.000	0.000	0.000
53	A	96	LYS	1	0.843	0.936	38.502	7.791	7.791	0.000	0.000	0.000	0.000
54	A	97	LYS	1	0.882	0.945	40.406	7.841	7.841	0.000	0.000	0.000	0.000
55	A	98	ILE	0	0.004	0.001	40.041	0.228	0.228	0.000	0.000	0.000	0.000
56	A	99	ASN	0	0.008	-0.002	40.803	0.264	0.264	0.000	0.000	0.000	0.000
57	A	100	ASP	-1	-0.868	-0.928	44.372	-7.053	-7.053	0.000	0.000	0.000	0.000
58	A	101	HIS	1	0.763	0.878	45.795	6.990	6.990	0.000	0.000	0.000	0.000
59	A	102	PRO	0	0.021	0.019	48.324	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	103	ASN	0	-0.071	-0.054	49.963	0.093	0.093	0.000	0.000	0.000	0.000
61	A	104	GLU	-1	-0.863	-0.931	49.623	-6.335	-6.335	0.000	0.000	0.000	0.000
62	A	105	TRP	0	-0.039	-0.029	47.184	-0.140	-0.140	0.000	0.000	0.000	0.000
63	A	106	VAL	0	0.023	0.015	43.392	0.009	0.009	0.000	0.000	0.000	0.000
64	A	107	GLU	-1	-0.898	-0.949	43.954	-7.008	-7.008	0.000	0.000	0.000	0.000
65	A	108	VAL	0	-0.059	-0.029	38.805	-0.104	-0.104	0.000	0.000	0.000	0.000
66	A	109	ASP	-1	-0.720	-0.825	34.199	-9.247	-9.247	0.000	0.000	0.000	0.000
67	A	110	GLU	-1	-0.826	-0.946	34.270	-9.109	-9.109	0.000	0.000	0.000	0.000
68	A	111	GLU	-1	-0.774	-0.799	28.334	-11.150	-11.150	0.000	0.000	0.000	0.000
69	A	112	THR	0	-0.012	-0.054	32.486	-0.138	-0.138	0.000	0.000	0.000	0.000
70	A	113	TYR	0	-0.065	-0.060	35.000	0.103	0.103	0.000	0.000	0.000	0.000
71	A	114	SER	0	-0.017	-0.024	32.968	0.014	0.014	0.000	0.000	0.000	0.000
72	A	115	LEU	0	0.015	0.021	30.501	0.060	0.060	0.000	0.000	0.000	0.000
73	A	116	ILE	0	0.023	0.006	33.506	0.093	0.093	0.000	0.000	0.000	0.000
74	A	117	LYS	1	0.839	0.909	37.071	7.938	7.938	0.000	0.000	0.000	0.000
75	A	118	ALA	0	0.006	0.002	33.488	0.130	0.130	0.000	0.000	0.000	0.000
76	A	119	ALA	0	0.014	0.011	35.057	0.031	0.031	0.000	0.000	0.000	0.000
77	A	120	CYS	0	-0.042	-0.033	36.121	0.196	0.196	0.000	0.000	0.000	0.000
78	A	121	ALA	0	0.008	0.015	37.174	0.158	0.158	0.000	0.000	0.000	0.000
79	A	122	PHE	0	0.020	0.002	31.096	0.048	0.048	0.000	0.000	0.000	0.000
80	A	123	ALA	0	-0.015	0.010	36.743	0.054	0.054	0.000	0.000	0.000	0.000
81	A	124	GLU	-1	-0.930	-0.954	39.871	-7.079	-7.079	0.000	0.000	0.000	0.000
82	A	125	LEU	0	-0.048	-0.020	35.675	0.104	0.104	0.000	0.000	0.000	0.000
83	A	126	THR	0	-0.018	-0.029	36.920	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	127	ASP	-1	-0.922	-0.945	40.285	-7.064	-7.064	0.000	0.000	0.000	0.000
85	A	128	GLY	0	-0.042	-0.022	42.307	0.159	0.159	0.000	0.000	0.000	0.000
86	A	129	ALA	0	-0.032	-0.021	39.986	0.011	0.011	0.000	0.000	0.000	0.000
87	A	130	PHE	0	-0.012	-0.002	33.892	-0.156	-0.156	0.000	0.000	0.000	0.000
88	A	131	ASP	-1	-0.704	-0.844	38.184	-7.301	-7.301	0.000	0.000	0.000	0.000
89	A	132	PRO	0	0.022	0.019	37.530	-0.043	-0.043	0.000	0.000	0.000	0.000
90	A	133	THR	0	-0.065	-0.069	38.959	0.069	0.069	0.000	0.000	0.000	0.000
91	A	134	VAL	0	0.047	0.030	38.798	0.194	0.194	0.000	0.000	0.000	0.000
92	A	135	GLY	0	0.040	0.023	41.073	0.034	0.034	0.000	0.000	0.000	0.000
93	A	136	ARG	1	0.858	0.923	41.901	6.605	6.605	0.000	0.000	0.000	0.000
94	A	137	LEU	0	0.007	0.024	43.943	0.114	0.114	0.000	0.000	0.000	0.000
95	A	138	LEU	0	0.017	-0.002	38.039	0.050	0.050	0.000	0.000	0.000	0.000
96	A	139	GLU	-1	-0.862	-0.930	42.044	-6.988	-6.988	0.000	0.000	0.000	0.000
97	A	140	LEU	0	-0.055	-0.013	44.268	0.070	0.070	0.000	0.000	0.000	0.000
98	A	141	TRP	0	0.024	-0.022	43.619	0.103	0.103	0.000	0.000	0.000	0.000
99	A	142	GLY	0	0.032	0.028	43.600	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	143	PHE	0	-0.016	-0.014	38.276	-0.161	-0.161	0.000	0.000	0.000	0.000
101	A	144	THR	0	-0.032	-0.005	38.112	-0.236	-0.236	0.000	0.000	0.000	0.000
102	A	145	GLY	0	0.003	0.015	39.327	-0.079	-0.079	0.000	0.000	0.000	0.000
103	A	146	ASN	0	-0.044	-0.033	39.621	-0.358	-0.358	0.000	0.000	0.000	0.000
104	A	147	TYR	0	0.013	-0.018	34.657	0.028	0.028	0.000	0.000	0.000	0.000
105	A	148	GLU	-1	-0.910	-0.940	41.204	-6.984	-6.984	0.000	0.000	0.000	0.000
106	A	149	ASN	0	-0.031	-0.027	43.840	0.053	0.053	0.000	0.000	0.000	0.000
107	A	150	LEU	0	-0.057	0.004	39.142	0.014	0.014	0.000	0.000	0.000	0.000
108	A	151	ARG	1	0.821	0.892	43.672	6.538	6.538	0.000	0.000	0.000	0.000
109	A	152	VAL	0	0.013	0.006	46.248	-0.110	-0.110	0.000	0.000	0.000	0.000
110	A	153	PRO	0	-0.056	-0.008	47.419	0.139	0.139	0.000	0.000	0.000	0.000
111	A	154	SER	0	-0.009	-0.034	50.672	0.044	0.044	0.000	0.000	0.000	0.000
112	A	155	ARG	0	-0.024	-0.035	53.100	-0.061	-0.061	0.000	0.000	0.000	0.000
113	A	156	GLU	-1	-0.934	-0.961	54.372	-5.355	-5.355	0.000	0.000	0.000	0.000
114	A	157	GLU	-1	-0.748	-0.844	52.516	-6.098	-6.098	0.000	0.000	0.000	0.000
115	A	158	ILE	0	-0.001	0.006	49.045	-0.077	-0.077	0.000	0.000	0.000	0.000
116	A	159	GLU	-1	-0.862	-0.918	51.484	-5.862	-5.862	0.000	0.000	0.000	0.000
117	A	160	GLU	-1	-0.838	-0.884	54.249	-5.705	-5.705	0.000	0.000	0.000	0.000
118	A	161	ALA	0	-0.030	-0.029	48.810	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	162	LEU	0	0.025	0.027	48.328	-0.119	-0.119	0.000	0.000	0.000	0.000
120	A	163	LYS	1	0.810	0.896	50.540	5.661	5.661	0.000	0.000	0.000	0.000
121	A	164	HIS	1	0.687	0.816	50.119	6.123	6.123	0.000	0.000	0.000	0.000
122	A	165	THR	0	0.046	0.017	44.888	-0.204	-0.204	0.000	0.000	0.000	0.000
123	A	166	GLY	0	0.014	0.017	45.632	0.161	0.161	0.000	0.000	0.000	0.000
124	A	167	TYR	0	-0.019	-0.052	42.621	0.129	0.129	0.000	0.000	0.000	0.000
125	A	168	LYS	1	0.926	0.977	44.368	6.639	6.639	0.000	0.000	0.000	0.000
126	A	169	ASN	0	-0.049	-0.030	47.249	0.304	0.304	0.000	0.000	0.000	0.000
127	A	170	VAL	0	0.012	0.012	42.323	0.046	0.046	0.000	0.000	0.000	0.000
128	A	171	LEU	0	-0.064	-0.025	45.672	0.071	0.071	0.000	0.000	0.000	0.000
129	A	172	PHE	0	0.041	-0.004	40.541	-0.102	-0.102	0.000	0.000	0.000	0.000
130	A	173	ASP	-1	-0.776	-0.855	45.516	-6.483	-6.483	0.000	0.000	0.000	0.000
131	A	174	ASP	-1	-0.726	-0.846	43.127	-7.603	-7.603	0.000	0.000	0.000	0.000
132	A	175	LYS	1	0.833	0.924	44.366	6.593	6.593	0.000	0.000	0.000	0.000
133	A	176	ASN	0	-0.095	-0.071	46.248	0.032	0.032	0.000	0.000	0.000	0.000
134	A	177	MET	0	-0.004	0.042	38.404	-0.117	-0.117	0.000	0.000	0.000	0.000
135	A	178	ARG	1	0.853	0.922	42.572	6.493	6.493	0.000	0.000	0.000	0.000
136	A	179	VAL	0	0.014	0.001	40.976	0.010	0.010	0.000	0.000	0.000	0.000
137	A	180	MET	0	-0.024	0.007	44.407	0.119	0.119	0.000	0.000	0.000	0.000
138	A	181	VAL	0	0.013	0.022	44.584	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	182	LYS	1	0.963	0.997	47.509	6.341	6.341	0.000	0.000	0.000	0.000
140	A	183	ASN	0	-0.020	-0.040	50.220	0.006	0.006	0.000	0.000	0.000	0.000
141	A	184	GLY	0	0.019	0.023	50.789	0.024	0.024	0.000	0.000	0.000	0.000
142	A	185	VAL	0	-0.010	0.016	45.874	-0.043	-0.043	0.000	0.000	0.000	0.000
143	A	186	LYS	1	0.829	0.907	43.364	7.072	7.072	0.000	0.000	0.000	0.000
144	A	187	ILE	0	-0.013	-0.010	38.160	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	188	ASP	-1	-0.860	-0.933	35.777	-8.961	-8.961	0.000	0.000	0.000	0.000
146	A	189	LEU	0	0.009	-0.004	32.879	0.024	0.024	0.000	0.000	0.000	0.000
147	A	190	GLY	0	0.024	0.009	31.556	-0.367	-0.367	0.000	0.000	0.000	0.000
148	A	191	GLY	0	0.000	0.003	30.559	-0.288	-0.288	0.000	0.000	0.000	0.000
149	A	192	ILE	0	-0.016	-0.009	29.757	0.034	0.034	0.000	0.000	0.000	0.000
150	A	193	ALA	0	-0.011	-0.009	28.414	-0.383	-0.383	0.000	0.000	0.000	0.000
151	A	194	LYS	1	0.895	0.966	24.376	11.055	11.055	0.000	0.000	0.000	0.000
152	A	195	GLY	0	0.040	0.002	23.694	-0.649	-0.649	0.000	0.000	0.000	0.000
153	A	196	TYR	0	-0.006	-0.025	23.849	-0.537	-0.537	0.000	0.000	0.000	0.000
154	A	197	ALA	0	-0.009	-0.015	23.182	-0.384	-0.384	0.000	0.000	0.000	0.000
155	A	198	LEU	0	-0.008	0.003	18.507	-0.932	-0.932	0.000	0.000	0.000	0.000
156	A	199	ASP	-1	-0.758	-0.861	19.313	-14.773	-14.773	0.000	0.000	0.000	0.000
157	A	200	ARG	1	0.809	0.888	20.513	12.542	12.542	0.000	0.000	0.000	0.000
158	A	201	ALA	0	0.007	0.006	17.073	-0.547	-0.547	0.000	0.000	0.000	0.000
159	A	202	ARG	1	0.929	0.970	15.737	16.253	16.253	0.000	0.000	0.000	0.000
160	A	203	GLN	0	-0.004	-0.007	16.473	-0.437	-0.437	0.000	0.000	0.000	0.000
161	A	204	ILE	0	-0.001	0.021	16.315	-0.233	-0.233	0.000	0.000	0.000	0.000
162	A	205	ALA	0	-0.014	-0.017	12.262	-0.652	-0.652	0.000	0.000	0.000	0.000
163	A	206	LEU	0	-0.039	-0.025	13.374	-0.810	-0.810	0.000	0.000	0.000	0.000
164	A	207	SER	0	-0.032	-0.011	15.313	0.817	0.817	0.000	0.000	0.000	0.000
165	A	208	PHE	0	-0.041	-0.010	13.364	0.193	0.193	0.000	0.000	0.000	0.000
166	A	209	ASP	-1	-0.817	-0.904	9.731	-29.024	-29.024	0.000	0.000	0.000	0.000
167	A	210	GLU	-1	-0.889	-0.919	12.658	-19.216	-19.216	0.000	0.000	0.000	0.000
168	A	211	ASN	0	-0.057	-0.029	10.782	0.744	0.744	0.000	0.000	0.000	0.000
169	A	212	ALA	0	-0.030	-0.005	8.527	-3.719	-3.719	0.000	0.000	0.000	0.000
170	A	213	THR	0	-0.045	-0.015	6.247	-0.528	-0.528	0.000	0.000	0.000	0.000
171	A	214	GLY	0	0.017	-0.028	7.640	-4.189	-4.189	0.000	0.000	0.000	0.000
172	A	215	PHE	0	-0.066	-0.018	9.034	2.055	2.055	0.000	0.000	0.000	0.000
173	A	216	VAL	0	0.015	0.008	12.180	-1.235	-1.235	0.000	0.000	0.000	0.000
174	A	217	GLU	-1	-0.822	-0.919	15.003	-17.376	-17.376	0.000	0.000	0.000	0.000
175	A	218	ALA	0	0.017	-0.006	17.451	-0.117	-0.117	0.000	0.000	0.000	0.000
176	A	219	GLY	0	0.002	0.010	21.020	0.436	0.436	0.000	0.000	0.000	0.000
177	A	220	GLY	0	0.000	0.005	21.498	0.478	0.478	0.000	0.000	0.000	0.000
178	A	221	ASP	-1	-0.817	-0.895	22.126	-12.322	-12.322	0.000	0.000	0.000	0.000
179	A	222	VAL	0	-0.044	-0.043	16.030	-0.850	-0.850	0.000	0.000	0.000	0.000
180	A	223	ARG	1	0.762	0.892	17.224	15.850	15.850	0.000	0.000	0.000	0.000
181	A	224	ILE	0	-0.041	-0.015	13.041	-1.497	-1.497	0.000	0.000	0.000	0.000
182	A	225	ILE	0	-0.040	-0.016	10.986	1.008	1.008	0.000	0.000	0.000	0.000
183	A	226	GLY	0	0.070	0.023	11.799	1.320	1.320	0.000	0.000	0.000	0.000
184	A	227	PRO	0	0.007	0.014	10.609	-1.802	-1.802	0.000	0.000	0.000	0.000
185	A	228	LYS	1	0.925	0.981	7.841	20.670	20.670	0.000	0.000	0.000	0.000
187	A	230	GLY	0	0.012	0.012	6.729	1.507	1.507	0.000	0.000	0.000	0.000
188	A	231	LYS	1	0.907	0.957	9.712	28.889	28.889	0.000	0.000	0.000	0.000
189	A	232	TYR	0	-0.004	-0.002	9.904	1.530	1.530	0.000	0.000	0.000	0.000
190	A	233	PRO	0	0.040	0.021	12.129	-1.340	-1.340	0.000	0.000	0.000	0.000
191	A	234	TRP	0	-0.033	-0.023	6.495	-2.149	-2.149	0.000	0.000	0.000	0.000
192	A	235	VAL	0	-0.008	0.001	12.991	1.059	1.059	0.000	0.000	0.000	0.000
193	A	236	ILE	0	0.009	0.002	15.272	-0.774	-0.774	0.000	0.000	0.000	0.000
194	A	237	GLY	0	0.019	0.003	17.871	0.613	0.613	0.000	0.000	0.000	0.000
195	A	238	VAL	0	-0.016	-0.010	20.847	-0.059	-0.059	0.000	0.000	0.000	0.000
196	A	239	LYS	1	0.796	0.871	23.198	11.898	11.898	0.000	0.000	0.000	0.000
197	A	240	ASP	-1	-0.788	-0.883	25.518	-9.436	-9.436	0.000	0.000	0.000	0.000
198	A	241	PRO	0	-0.045	-0.020	28.947	-0.089	-0.089	0.000	0.000	0.000	0.000
199	A	242	ARG	1	0.657	0.777	31.164	8.992	8.992	0.000	0.000	0.000	0.000
200	A	243	GLY	0	0.093	0.072	30.543	0.265	0.265	0.000	0.000	0.000	0.000
201	A	244	ASP	-1	-0.903	-0.949	26.296	-10.960	-10.960	0.000	0.000	0.000	0.000
202	A	245	ASP	-1	-0.960	-0.982	25.072	-11.086	-11.086	0.000	0.000	0.000	0.000
203	A	246	VAL	0	-0.042	-0.013	21.594	-0.200	-0.200	0.000	0.000	0.000	0.000
204	A	247	ILE	0	0.031	0.028	25.043	0.072	0.072	0.000	0.000	0.000	0.000
205	A	248	ASP	0	-0.052	-0.069	25.762	0.147	0.147	0.000	0.000	0.000	0.000
206	A	249	TYR	0	-0.008	-0.002	19.199	-0.653	-0.653	0.000	0.000	0.000	0.000
207	A	250	ILE	0	0.018	0.019	20.040	0.356	0.356	0.000	0.000	0.000	0.000
208	A	251	TYR	0	-0.044	-0.017	17.014	-0.993	-0.993	0.000	0.000	0.000	0.000
209	A	252	LEU	0	0.058	0.033	16.598	0.377	0.377	0.000	0.000	0.000	0.000
210	A	253	LYS	1	0.871	0.921	14.639	17.993	17.993	0.000	0.000	0.000	0.000
211	A	254	SER	0	-0.063	-0.031	15.137	-0.666	-0.666	0.000	0.000	0.000	0.000
212	A	255	GLY	0	0.041	0.030	17.346	0.190	0.190	0.000	0.000	0.000	0.000
213	A	256	ALA	0	-0.014	-0.014	18.820	-1.100	-1.100	0.000	0.000	0.000	0.000
214	A	257	VAL	0	0.009	0.004	19.706	0.412	0.412	0.000	0.000	0.000	0.000
215	A	258	ALA	0	0.013	0.020	21.991	-0.492	-0.492	0.000	0.000	0.000	0.000
216	A	259	THR	0	-0.014	-0.009	24.695	0.346	0.346	0.000	0.000	0.000	0.000
217	A	260	SER	0	0.026	0.046	27.041	0.063	0.063	0.000	0.000	0.000	0.000
218	A	261	GLY	0	0.022	-0.027	30.435	0.083	0.083	0.000	0.000	0.000	0.000
219	A	262	ASP	-1	-0.810	-0.872	31.888	-8.658	-8.658	0.000	0.000	0.000	0.000
220	A	263	TYR	0	-0.008	-0.013	27.346	0.343	0.343	0.000	0.000	0.000	0.000
221	A	264	GLU	-1	-0.876	-0.921	28.944	-10.472	-10.472	0.000	0.000	0.000	0.000
222	A	265	ARG	1	0.891	0.934	31.002	8.695	8.695	0.000	0.000	0.000	0.000
223	A	266	TYR	0	-0.037	-0.014	33.496	0.175	0.175	0.000	0.000	0.000	0.000
224	A	267	PHE	0	-0.014	0.006	37.059	-0.079	-0.079	0.000	0.000	0.000	0.000
225	A	268	VAL	0	-0.017	-0.023	39.944	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	269	VAL	0	0.005	0.008	42.711	0.039	0.039	0.000	0.000	0.000	0.000
227	A	270	ASP	-1	-0.885	-0.943	46.542	-6.225	-6.225	0.000	0.000	0.000	0.000
228	A	271	GLY	0	-0.031	-0.012	45.430	0.056	0.056	0.000	0.000	0.000	0.000
229	A	272	VAL	0	-0.029	-0.005	44.660	-0.147	-0.147	0.000	0.000	0.000	0.000
230	A	273	ARG	1	0.894	0.950	34.911	8.496	8.496	0.000	0.000	0.000	0.000
231	A	274	TYR	0	0.013	0.001	41.385	0.115	0.115	0.000	0.000	0.000	0.000
232	A	275	HIS	0	0.007	-0.005	36.695	-0.227	-0.227	0.000	0.000	0.000	0.000
233	A	276	HIS	0	0.066	0.021	32.448	0.410	0.410	0.000	0.000	0.000	0.000
234	A	277	ILE	0	0.008	0.029	33.499	0.061	0.061	0.000	0.000	0.000	0.000
235	A	278	LEU	0	-0.037	-0.033	37.542	0.188	0.188	0.000	0.000	0.000	0.000
236	A	279	ASP	-1	-0.734	-0.831	40.711	-7.253	-7.253	0.000	0.000	0.000	0.000
237	A	280	PRO	0	-0.012	-0.007	41.207	0.210	0.210	0.000	0.000	0.000	0.000
238	A	281	SER	0	-0.084	-0.058	44.090	0.183	0.183	0.000	0.000	0.000	0.000
239	A	282	THR	0	-0.023	-0.023	46.431	0.146	0.146	0.000	0.000	0.000	0.000
240	A	283	GLY	0	0.031	0.009	45.840	0.119	0.119	0.000	0.000	0.000	0.000
241	A	284	TYR	0	0.026	0.009	45.706	0.023	0.023	0.000	0.000	0.000	0.000
242	A	285	PRO	0	-0.052	-0.013	40.875	-0.077	-0.077	0.000	0.000	0.000	0.000
243	A	286	ALA	0	0.030	0.023	39.742	0.169	0.169	0.000	0.000	0.000	0.000
244	A	287	ARG	1	0.838	0.904	40.880	7.189	7.189	0.000	0.000	0.000	0.000
245	A	288	GLY	0	0.077	0.038	42.056	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	289	VAL	0	-0.048	-0.018	35.768	-0.076	-0.076	0.000	0.000	0.000	0.000
247	A	290	TRP	0	0.004	0.006	34.852	0.060	0.060	0.000	0.000	0.000	0.000
248	A	291	SER	0	-0.002	-0.014	30.435	-0.313	-0.313	0.000	0.000	0.000	0.000
249	A	292	VAL	0	-0.011	0.008	31.416	0.224	0.224	0.000	0.000	0.000	0.000
250	A	293	THR	0	-0.001	-0.002	25.174	-0.131	-0.131	0.000	0.000	0.000	0.000
251	A	294	ILE	0	-0.036	-0.006	27.110	0.281	0.281	0.000	0.000	0.000	0.000
252	A	295	ILE	0	-0.014	-0.011	22.667	-0.553	-0.553	0.000	0.000	0.000	0.000
253	A	296	ALA	0	0.036	0.026	24.042	0.531	0.531	0.000	0.000	0.000	0.000
254	A	297	GLU	-1	-0.884	-0.953	23.266	-12.482	-12.482	0.000	0.000	0.000	0.000
255	A	298	ASP	-1	-0.895	-0.945	22.636	-12.659	-12.659	0.000	0.000	0.000	0.000
256	A	299	ALA	0	0.064	0.006	21.576	0.188	0.188	0.000	0.000	0.000	0.000
257	A	300	THR	0	-0.073	-0.041	23.694	0.383	0.383	0.000	0.000	0.000	0.000
258	A	301	THR	0	-0.008	-0.037	27.075	0.548	0.548	0.000	0.000	0.000	0.000
259	A	302	ALA	0	-0.015	0.002	25.138	0.316	0.316	0.000	0.000	0.000	0.000
260	A	303	ASP	-1	-0.775	-0.896	26.532	-10.993	-10.993	0.000	0.000	0.000	0.000
261	A	304	ALA	0	0.041	0.028	28.140	0.340	0.340	0.000	0.000	0.000	0.000
262	A	305	LEU	0	0.023	-0.004	30.954	0.374	0.374	0.000	0.000	0.000	0.000
263	A	306	SER	0	-0.026	-0.007	28.990	0.235	0.235	0.000	0.000	0.000	0.000
264	A	307	THR	0	0.001	0.008	31.155	0.300	0.300	0.000	0.000	0.000	0.000
265	A	308	ALA	0	-0.008	-0.006	33.836	0.260	0.260	0.000	0.000	0.000	0.000
266	A	309	GLY	0	0.046	0.011	34.581	0.245	0.245	0.000	0.000	0.000	0.000
267	A	310	PHE	0	-0.048	-0.028	33.844	0.225	0.225	0.000	0.000	0.000	0.000
268	A	311	VAL	0	-0.026	-0.012	36.176	0.249	0.249	0.000	0.000	0.000	0.000
269	A	312	MET	0	-0.022	-0.009	38.922	0.191	0.191	0.000	0.000	0.000	0.000
270	A	313	ALA	0	0.025	0.008	37.485	0.190	0.190	0.000	0.000	0.000	0.000
271	A	314	GLY	0	-0.012	-0.003	39.564	0.102	0.102	0.000	0.000	0.000	0.000
272	A	315	LYS	1	0.761	0.881	42.098	7.360	7.360	0.000	0.000	0.000	0.000
273	A	316	ASP	-1	-0.844	-0.938	43.160	-6.947	-6.947	0.000	0.000	0.000	0.000
274	A	317	TRP	0	0.061	0.029	39.078	-0.114	-0.114	0.000	0.000	0.000	0.000
275	A	318	ARG	1	0.894	0.970	39.406	6.914	6.914	0.000	0.000	0.000	0.000
276	A	319	LYS	1	0.857	0.909	40.798	7.070	7.070	0.000	0.000	0.000	0.000
277	A	320	VAL	0	0.009	0.017	36.576	-0.112	-0.112	0.000	0.000	0.000	0.000
278	A	321	VAL	0	-0.018	-0.022	35.536	-0.212	-0.212	0.000	0.000	0.000	0.000
279	A	322	LEU	0	-0.052	-0.019	36.572	-0.150	-0.150	0.000	0.000	0.000	0.000
280	A	323	ASP	-1	-0.831	-0.911	38.484	-7.593	-7.593	0.000	0.000	0.000	0.000
281	A	324	PHE	0	0.016	-0.001	33.702	-0.081	-0.081	0.000	0.000	0.000	0.000
282	A	325	PRO	0	-0.005	0.006	32.578	-0.219	-0.219	0.000	0.000	0.000	0.000
283	A	326	ASN	0	-0.086	-0.038	33.239	-0.244	-0.244	0.000	0.000	0.000	0.000
284	A	327	MET	0	-0.047	-0.016	34.488	0.142	0.142	0.000	0.000	0.000	0.000
285	A	328	GLY	0	0.003	0.007	30.480	-0.182	-0.182	0.000	0.000	0.000	0.000
286	A	329	ALA	0	-0.005	-0.003	28.988	-0.441	-0.441	0.000	0.000	0.000	0.000
287	A	330	HIS	0	0.043	0.025	27.298	0.538	0.538	0.000	0.000	0.000	0.000
288	A	331	LEU	0	-0.029	-0.006	28.178	-0.417	-0.417	0.000	0.000	0.000	0.000
289	A	332	LEU	0	-0.004	-0.003	27.948	0.184	0.184	0.000	0.000	0.000	0.000
290	A	333	ILE	0	0.004	0.003	30.701	-0.100	-0.100	0.000	0.000	0.000	0.000
291	A	334	VAL	0	-0.010	0.003	31.250	0.051	0.051	0.000	0.000	0.000	0.000
292	A	335	LEU	0	0.054	0.011	34.061	0.073	0.073	0.000	0.000	0.000	0.000
293	A	336	GLU	-1	-0.917	-0.964	37.645	-7.490	-7.490	0.000	0.000	0.000	0.000
294	A	337	GLY	0	-0.040	-0.029	39.928	0.132	0.132	0.000	0.000	0.000	0.000
295	A	338	GLY	0	-0.009	-0.010	36.203	0.006	0.006	0.000	0.000	0.000	0.000
296	A	339	ALA	0	-0.031	-0.004	36.081	-0.146	-0.146	0.000	0.000	0.000	0.000
297	A	340	ILE	0	-0.003	-0.004	31.393	-0.115	-0.115	0.000	0.000	0.000	0.000
298	A	341	GLU	-1	-0.912	-0.951	34.674	-8.097	-8.097	0.000	0.000	0.000	0.000
299	A	342	ARG	1	0.808	0.859	29.597	9.945	9.945	0.000	0.000	0.000	0.000
300	A	343	SER	0	0.043	0.024	31.750	0.136	0.136	0.000	0.000	0.000	0.000
301	A	344	GLU	-1	-0.835	-0.922	31.726	-9.259	-9.259	0.000	0.000	0.000	0.000
302	A	345	THR	0	-0.018	-0.021	29.931	-0.181	-0.181	0.000	0.000	0.000	0.000
303	A	346	PHE	0	0.014	0.013	25.703	-0.487	-0.487	0.000	0.000	0.000	0.000
304	A	347	LYS	1	0.855	0.902	26.614	8.755	8.755	0.000	0.000	0.000	0.000
305	A	348	LEU	0	-0.066	-0.018	26.769	-0.200	-0.200	0.000	0.000	0.000	0.000
306	A	349	PHE	0	-0.004	0.007	21.715	-0.482	-0.482	0.000	0.000	0.000	0.000
307	A	350	GLU	-1	-0.721	-0.793	22.138	-11.503	-11.503	0.000	0.000	0.000	0.000
308	A	351	ARG	1	0.791	0.873	21.908	12.959	12.959	0.000	0.000	0.000	0.000
309	A	352	GLU	-2	-1.734	-1.855	15.651	-34.127	-34.127	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:44:GLN)