FMO DATABASE

FMODB ID: 1V2GZ

Calculation Name: 3D85-D-Xray547

Preferred Name:

Target Type:

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

Ligand 3-letter code: IMD | MPD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3D85

Chain ID: D

ChEMBL ID:

UniProt ID: P01857

Base Structure: X-ray

Registration Date: 2025-10-06

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	301
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3984267.282725
FMO2-HF: Nuclear repulsion	3861780.287752
FMO2-HF: Total energy	-122486.994973
FMO2-MP2: Total energy	-122841.391836

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(D:1:ILE)

Summations of interaction energy for fragment #1(D:1:ILE)

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.
-336.176	-328.927	33.027	-19.051	-21.224	-0.197

Interaction energy analysis for fragmet #1(D:1:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.737 / q_NPA : 0.848

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	D	3	GLU	-1	-0.876	-0.945	3.502	-31.618	-29.393	0.028	-0.925	-1.328	-0.001
9	D	9	TYR	0	0.004	0.002	2.273	-2.213	-1.246	3.094	-1.062	-2.999	-0.006
10	D	10	VAL	0	0.004	0.010	3.527	3.569	4.312	0.013	-0.267	-0.489	-0.001
11	D	11	VAL	0	0.009	-0.002	2.152	-25.025	-22.564	8.003	-5.391	-5.072	-0.050
12	D	12	GLU	-1	-0.872	-0.928	3.296	-33.313	-33.145	0.015	0.139	-0.322	-0.001
13	D	13	LEU	0	-0.039	-0.009	5.112	-0.706	-0.645	-0.001	-0.001	-0.058	0.000
22	D	22	GLU	-1	-0.816	-0.898	1.797	-138.951	-139.715	19.681	-10.991	-7.926	-0.136
24	D	24	VAL	0	-0.001	0.001	2.559	-6.028	-5.385	1.758	-0.399	-2.002	-0.002
25	D	25	VAL	0	-0.024	-0.015	4.470	5.825	5.917	-0.001	-0.012	-0.079	0.000
26	D	26	LEU	0	0.017	0.019	4.287	-2.792	-2.613	-0.001	-0.015	-0.164	0.000
79	D	80	LEU	0	-0.009	0.006	2.839	-3.950	-3.476	0.438	-0.127	-0.785	0.000
4	D	4	LEU	0	-0.035	0.000	5.478	2.248	2.248	0.000	0.000	0.000	0.000
5	D	5	LYS	1	0.847	0.908	8.419	23.699	23.699	0.000	0.000	0.000	0.000
6	D	6	LYS	1	0.993	1.002	8.707	16.012	16.012	0.000	0.000	0.000	0.000
7	D	7	ASP	-1	-0.859	-0.928	7.890	-19.672	-19.672	0.000	0.000	0.000	0.000
8	D	8	VAL	0	-0.049	-0.022	6.959	0.726	0.726	0.000	0.000	0.000	0.000
14	D	14	ASP	-1	-0.896	-0.958	8.038	-21.306	-21.306	0.000	0.000	0.000	0.000
15	D	15	TRP	0	-0.065	-0.040	10.844	0.981	0.981	0.000	0.000	0.000	0.000
16	D	16	TYR	0	-0.008	0.003	13.481	1.351	1.351	0.000	0.000	0.000	0.000
17	D	17	PRO	0	-0.044	-0.043	16.138	-0.474	-0.474	0.000	0.000	0.000	0.000
18	D	18	ASP	-1	-0.932	-0.969	18.113	-15.669	-15.669	0.000	0.000	0.000	0.000
19	D	19	ALA	0	-0.016	0.037	13.189	-0.417	-0.417	0.000	0.000	0.000	0.000
20	D	20	PRO	0	0.029	-0.001	11.208	0.378	0.378	0.000	0.000	0.000	0.000
21	D	21	GLY	0	0.021	0.003	8.934	0.114	0.114	0.000	0.000	0.000	0.000
23	D	23	MET	0	-0.029	-0.008	6.132	3.325	3.325	0.000	0.000	0.000	0.000
27	D	27	THR	0	-0.009	-0.029	6.596	2.454	2.454	0.000	0.000	0.000	0.000
28	D	28	CYS	0	-0.089	-0.003	9.534	0.142	0.142	0.000	0.000	0.000	0.000
29	D	29	ASP	-1	-0.908	-0.951	12.200	-16.663	-16.663	0.000	0.000	0.000	0.000
30	D	30	THR	0	0.072	0.012	13.602	1.095	1.095	0.000	0.000	0.000	0.000
31	D	31	PRO	0	-0.027	-0.002	17.085	-0.431	-0.431	0.000	0.000	0.000	0.000
32	D	32	GLU	-1	-0.869	-0.918	19.784	-11.646	-11.646	0.000	0.000	0.000	0.000
33	D	33	GLU	-1	-0.914	-0.948	18.471	-13.887	-13.887	0.000	0.000	0.000	0.000
34	D	34	ASP	-1	-0.881	-0.945	19.666	-11.939	-11.939	0.000	0.000	0.000	0.000
35	D	35	GLY	0	-0.048	-0.038	22.218	0.068	0.068	0.000	0.000	0.000	0.000
36	D	36	ILE	0	-0.009	0.011	15.972	0.157	0.157	0.000	0.000	0.000	0.000
37	D	37	THR	0	-0.038	-0.028	18.136	-0.060	-0.060	0.000	0.000	0.000	0.000
38	D	38	TRP	0	0.012	0.005	9.727	-0.563	-0.563	0.000	0.000	0.000	0.000
39	D	39	THR	0	-0.019	0.008	14.711	0.471	0.471	0.000	0.000	0.000	0.000
40	D	40	LEU	0	0.022	0.013	11.168	-0.959	-0.959	0.000	0.000	0.000	0.000
41	D	41	ASP	-1	-0.852	-0.922	13.393	-17.532	-17.532	0.000	0.000	0.000	0.000
42	D	42	GLN	0	-0.068	-0.040	15.159	0.144	0.144	0.000	0.000	0.000	0.000
43	D	43	SER	0	-0.043	-0.032	17.966	0.904	0.904	0.000	0.000	0.000	0.000
44	D	44	SER	0	-0.026	-0.024	18.746	-0.399	-0.399	0.000	0.000	0.000	0.000
45	D	45	GLU	-1	-0.917	-0.933	19.581	-12.833	-12.833	0.000	0.000	0.000	0.000
46	D	46	VAL	0	-0.030	-0.024	18.444	-0.604	-0.604	0.000	0.000	0.000	0.000
47	D	47	LEU	0	0.012	0.009	13.570	0.199	0.199	0.000	0.000	0.000	0.000
48	D	48	GLY	0	-0.002	0.001	15.606	-0.454	-0.454	0.000	0.000	0.000	0.000
49	D	49	SER	0	-0.042	-0.031	16.571	0.515	0.515	0.000	0.000	0.000	0.000
50	D	50	GLY	0	0.010	0.014	17.320	-0.125	-0.125	0.000	0.000	0.000	0.000
51	D	51	LYS	1	0.852	0.909	14.402	15.096	15.096	0.000	0.000	0.000	0.000
52	D	52	THR	0	-0.022	-0.009	10.773	-0.456	-0.456	0.000	0.000	0.000	0.000
53	D	53	LEU	0	0.033	0.034	9.945	1.274	1.274	0.000	0.000	0.000	0.000
54	D	54	THR	0	-0.037	-0.021	8.712	-2.392	-2.392	0.000	0.000	0.000	0.000
55	D	55	ILE	0	0.011	0.011	6.403	2.161	2.161	0.000	0.000	0.000	0.000
56	D	56	GLN	0	-0.043	-0.027	7.681	-3.326	-3.326	0.000	0.000	0.000	0.000
57	D	57	VAL	0	-0.006	-0.005	5.108	2.372	2.372	0.000	0.000	0.000	0.000
58	D	58	LYS	1	0.910	0.947	8.246	18.495	18.495	0.000	0.000	0.000	0.000
59	D	59	GLU	-1	-0.928	-0.973	11.167	-17.868	-17.868	0.000	0.000	0.000	0.000
60	D	60	PHE	0	-0.017	-0.034	11.403	-0.890	-0.890	0.000	0.000	0.000	0.000
61	D	61	GLY	0	-0.019	-0.002	12.844	0.329	0.329	0.000	0.000	0.000	0.000
62	D	62	ASP	-1	-0.773	-0.867	9.522	-22.978	-22.978	0.000	0.000	0.000	0.000
63	D	63	ALA	0	-0.048	-0.008	8.086	-2.273	-2.273	0.000	0.000	0.000	0.000
64	D	64	GLY	0	0.066	0.028	9.025	1.889	1.889	0.000	0.000	0.000	0.000
65	D	65	GLN	0	-0.057	-0.047	8.612	-2.786	-2.786	0.000	0.000	0.000	0.000
66	D	66	TYR	0	0.021	-0.004	7.728	2.014	2.014	0.000	0.000	0.000	0.000
67	D	67	THR	0	-0.024	-0.027	10.306	-0.354	-0.354	0.000	0.000	0.000	0.000
68	D	69	HIS	0	0.044	0.001	14.538	0.775	0.775	0.000	0.000	0.000	0.000
69	D	70	LYS	1	0.844	0.886	18.342	11.611	11.611	0.000	0.000	0.000	0.000
70	D	71	GLY	0	-0.038	-0.009	21.415	0.263	0.263	0.000	0.000	0.000	0.000
71	D	72	GLY	0	-0.046	-0.020	23.860	0.374	0.374	0.000	0.000	0.000	0.000
72	D	73	GLU	-1	-0.924	-0.947	22.880	-10.674	-10.674	0.000	0.000	0.000	0.000
73	D	74	VAL	0	-0.013	-0.012	16.979	-0.408	-0.408	0.000	0.000	0.000	0.000
74	D	75	LEU	0	-0.075	-0.034	16.393	0.317	0.317	0.000	0.000	0.000	0.000
75	D	76	SER	0	0.009	-0.004	12.529	-0.337	-0.337	0.000	0.000	0.000	0.000
76	D	77	HIS	0	0.038	0.020	11.134	-0.308	-0.308	0.000	0.000	0.000	0.000
77	D	78	SER	0	-0.027	-0.016	5.448	-1.356	-1.356	0.000	0.000	0.000	0.000
78	D	79	LEU	0	-0.043	0.001	7.289	0.093	0.093	0.000	0.000	0.000	0.000
80	D	81	LEU	0	0.008	0.001	5.665	3.897	3.897	0.000	0.000	0.000	0.000
81	D	82	LEU	0	-0.006	-0.006	5.827	-5.703	-5.703	0.000	0.000	0.000	0.000
82	D	83	HIS	0	-0.020	-0.009	6.890	6.876	6.876	0.000	0.000	0.000	0.000
83	D	84	LYS	1	0.796	0.880	8.491	17.282	17.282	0.000	0.000	0.000	0.000
84	D	85	LYS	1	0.845	0.940	9.199	30.061	30.061	0.000	0.000	0.000	0.000
85	D	86	GLU	-1	-0.785	-0.880	12.203	-18.911	-18.911	0.000	0.000	0.000	0.000
86	D	87	ASP	-1	-0.935	-0.969	15.798	-15.229	-15.229	0.000	0.000	0.000	0.000
87	D	88	GLY	0	-0.009	0.002	14.684	0.654	0.654	0.000	0.000	0.000	0.000
88	D	89	ILE	0	-0.075	-0.046	14.876	-0.439	-0.439	0.000	0.000	0.000	0.000
89	D	90	TRP	0	0.057	0.022	7.358	-0.181	-0.181	0.000	0.000	0.000	0.000
90	D	91	SER	0	-0.018	-0.014	13.567	0.996	0.996	0.000	0.000	0.000	0.000
91	D	92	THR	0	-0.050	-0.037	15.264	-0.255	-0.255	0.000	0.000	0.000	0.000
92	D	93	ASP	-1	-0.813	-0.883	17.504	-16.323	-16.323	0.000	0.000	0.000	0.000
93	D	94	ILE	0	-0.063	-0.025	15.772	0.993	0.993	0.000	0.000	0.000	0.000
94	D	95	LEU	0	-0.040	-0.001	19.848	0.950	0.950	0.000	0.000	0.000	0.000
95	D	96	LYS	1	0.835	0.910	22.314	10.597	10.597	0.000	0.000	0.000	0.000
96	D	97	ASP	-1	-0.762	-0.877	24.925	-11.894	-11.894	0.000	0.000	0.000	0.000
97	D	98	GLN	0	-0.026	-0.005	26.178	0.860	0.860	0.000	0.000	0.000	0.000
98	D	99	LYS	1	0.770	0.866	29.447	8.914	8.914	0.000	0.000	0.000	0.000
99	D	100	GLU	-1	-0.797	-0.901	33.111	-8.466	-8.466	0.000	0.000	0.000	0.000
100	D	101	PRO	0	0.011	0.023	30.042	-0.018	-0.018	0.000	0.000	0.000	0.000
101	D	102	LYS	1	0.842	0.921	29.019	10.256	10.256	0.000	0.000	0.000	0.000
102	D	103	ASN	0	-0.007	-0.020	26.137	-0.306	-0.306	0.000	0.000	0.000	0.000
103	D	104	LYS	1	0.893	0.946	21.204	13.182	13.182	0.000	0.000	0.000	0.000
104	D	105	THR	0	0.003	0.013	23.160	-0.462	-0.462	0.000	0.000	0.000	0.000
105	D	106	PHE	0	0.034	-0.004	20.879	0.553	0.553	0.000	0.000	0.000	0.000
106	D	107	LEU	0	-0.017	0.018	21.315	0.236	0.236	0.000	0.000	0.000	0.000
107	D	108	ARG	1	0.832	0.926	25.505	9.864	9.864	0.000	0.000	0.000	0.000
108	D	109	CYS	0	-0.026	-0.020	26.420	-0.298	-0.298	0.000	0.000	0.000	0.000
109	D	110	GLU	-1	-0.874	-0.927	30.145	-8.657	-8.657	0.000	0.000	0.000	0.000
110	D	111	ALA	0	0.060	0.032	33.480	-0.142	-0.142	0.000	0.000	0.000	0.000
111	D	112	LYS	1	0.884	0.932	35.561	8.309	8.309	0.000	0.000	0.000	0.000
112	D	113	ASN	0	-0.046	-0.010	38.316	0.078	0.078	0.000	0.000	0.000	0.000
113	D	114	TYR	0	0.007	-0.027	37.966	-0.243	-0.243	0.000	0.000	0.000	0.000
114	D	115	SER	0	-0.062	-0.055	37.496	-0.117	-0.117	0.000	0.000	0.000	0.000
115	D	116	GLY	0	0.083	0.034	34.031	-0.051	-0.051	0.000	0.000	0.000	0.000
116	D	117	ARG	1	0.838	0.938	32.391	8.934	8.934	0.000	0.000	0.000	0.000
117	D	118	PHE	0	-0.033	-0.024	26.716	0.229	0.229	0.000	0.000	0.000	0.000
118	D	119	THR	0	-0.027	-0.017	30.380	-0.132	-0.132	0.000	0.000	0.000	0.000
119	D	121	TRP	0	0.003	-0.022	27.599	0.043	0.043	0.000	0.000	0.000	0.000
120	D	122	TRP	0	0.019	0.015	21.852	-0.083	-0.083	0.000	0.000	0.000	0.000
121	D	123	LEU	0	-0.043	-0.017	25.984	0.270	0.270	0.000	0.000	0.000	0.000
122	D	124	THR	0	0.044	0.011	22.903	-0.307	-0.307	0.000	0.000	0.000	0.000
123	D	125	THR	0	-0.019	-0.026	25.421	0.354	0.354	0.000	0.000	0.000	0.000
124	D	126	ILE	0	-0.016	0.008	20.686	0.407	0.407	0.000	0.000	0.000	0.000
125	D	127	SER	0	0.014	0.002	24.673	-0.144	-0.144	0.000	0.000	0.000	0.000
126	D	128	THR	0	-0.023	-0.012	23.050	0.375	0.375	0.000	0.000	0.000	0.000
127	D	129	ASP	-1	-0.872	-0.953	18.765	-14.100	-14.100	0.000	0.000	0.000	0.000
128	D	130	LEU	0	-0.005	0.005	18.078	-0.899	-0.899	0.000	0.000	0.000	0.000
129	D	131	THR	0	-0.060	-0.023	15.857	0.282	0.282	0.000	0.000	0.000	0.000
130	D	132	PHE	0	0.028	0.003	16.961	-0.437	-0.437	0.000	0.000	0.000	0.000
131	D	133	SER	0	-0.079	-0.031	15.310	0.854	0.854	0.000	0.000	0.000	0.000
132	D	134	VAL	0	0.027	0.008	17.462	-0.196	-0.196	0.000	0.000	0.000	0.000
133	D	135	LYS	1	0.890	0.945	16.752	16.519	16.519	0.000	0.000	0.000	0.000
134	D	136	SER	0	0.006	-0.029	19.861	0.222	0.222	0.000	0.000	0.000	0.000
135	D	137	SER	0	0.018	0.008	22.563	-0.342	-0.342	0.000	0.000	0.000	0.000
136	D	138	ARG	1	0.720	0.823	24.513	10.100	10.100	0.000	0.000	0.000	0.000
137	D	139	GLY	0	0.028	0.021	26.225	0.036	0.036	0.000	0.000	0.000	0.000
138	D	140	SER	0	-0.002	-0.004	21.265	-0.237	-0.237	0.000	0.000	0.000	0.000
139	D	141	SER	0	-0.041	-0.036	21.821	-0.767	-0.767	0.000	0.000	0.000	0.000
140	D	142	ASP	-1	-0.976	-0.986	24.039	-11.081	-11.081	0.000	0.000	0.000	0.000
141	D	143	PRO	0	-0.046	0.011	21.698	0.390	0.390	0.000	0.000	0.000	0.000
142	D	144	GLN	0	0.016	-0.010	24.872	0.103	0.103	0.000	0.000	0.000	0.000
143	D	145	GLY	0	0.016	0.008	25.589	-0.317	-0.317	0.000	0.000	0.000	0.000
144	D	146	VAL	0	0.001	-0.009	25.361	0.552	0.552	0.000	0.000	0.000	0.000
145	D	147	THR	0	-0.022	-0.012	24.789	-0.634	-0.634	0.000	0.000	0.000	0.000
146	D	148	CYS	0	-0.085	-0.034	23.184	-0.141	-0.141	0.000	0.000	0.000	0.000
147	D	149	GLY	0	-0.001	-0.001	24.433	-0.135	-0.135	0.000	0.000	0.000	0.000
148	D	150	ALA	0	-0.014	-0.015	22.790	-0.499	-0.499	0.000	0.000	0.000	0.000
149	D	151	ALA	0	0.015	0.010	21.842	0.414	0.414	0.000	0.000	0.000	0.000
150	D	152	THR	0	-0.019	-0.012	23.758	-0.122	-0.122	0.000	0.000	0.000	0.000
151	D	153	LEU	0	-0.036	-0.014	26.256	0.031	0.031	0.000	0.000	0.000	0.000
152	D	154	SER	0	-0.099	-0.043	27.923	0.347	0.347	0.000	0.000	0.000	0.000
153	D	155	ALA	0	0.008	-0.012	31.087	0.380	0.380	0.000	0.000	0.000	0.000
154	D	156	GLU	-1	-0.782	-0.873	31.289	-9.442	-9.442	0.000	0.000	0.000	0.000
155	D	157	ARG	1	0.741	0.852	32.086	9.778	9.778	0.000	0.000	0.000	0.000
156	D	158	VAL	0	0.047	0.016	34.166	-0.201	-0.201	0.000	0.000	0.000	0.000
157	D	159	ARG	1	0.867	0.909	36.340	8.348	8.348	0.000	0.000	0.000	0.000
158	D	160	GLY	0	-0.015	0.017	36.696	-0.158	-0.158	0.000	0.000	0.000	0.000
159	D	161	ASP	-1	-0.890	-0.937	34.255	-9.247	-9.247	0.000	0.000	0.000	0.000
160	D	162	ASN	0	0.010	-0.006	30.355	-0.090	-0.090	0.000	0.000	0.000	0.000
161	D	163	LYS	1	0.857	0.916	31.850	9.079	9.079	0.000	0.000	0.000	0.000
162	D	164	GLU	-1	-0.824	-0.897	29.555	-10.371	-10.371	0.000	0.000	0.000	0.000
163	D	165	TYR	0	-0.006	-0.004	26.895	0.350	0.350	0.000	0.000	0.000	0.000
164	D	166	GLU	-1	-0.829	-0.891	27.561	-9.987	-9.987	0.000	0.000	0.000	0.000
165	D	167	TYR	0	0.047	0.013	24.025	0.166	0.166	0.000	0.000	0.000	0.000
166	D	168	SER	0	-0.013	-0.010	26.614	0.244	0.244	0.000	0.000	0.000	0.000
167	D	169	VAL	0	0.025	0.004	23.982	-0.279	-0.279	0.000	0.000	0.000	0.000
168	D	170	GLU	-1	-0.830	-0.880	26.780	-9.215	-9.215	0.000	0.000	0.000	0.000
169	D	172	GLN	0	-0.038	-0.041	28.452	0.577	0.577	0.000	0.000	0.000	0.000
170	D	173	GLU	-1	-0.784	-0.866	29.309	-10.181	-10.181	0.000	0.000	0.000	0.000
171	D	174	ASP	-1	-0.849	-0.907	27.647	-10.740	-10.740	0.000	0.000	0.000	0.000
172	D	175	SER	0	-0.067	-0.040	31.121	0.375	0.375	0.000	0.000	0.000	0.000
173	D	176	ALA	0	0.049	0.044	33.996	0.016	0.016	0.000	0.000	0.000	0.000
174	D	177	CYS	0	-0.011	-0.013	35.466	0.348	0.348	0.000	0.000	0.000	0.000
175	D	178	PRO	0	-0.010	-0.012	38.770	0.046	0.046	0.000	0.000	0.000	0.000
176	D	179	ALA	0	-0.034	-0.021	40.223	0.063	0.063	0.000	0.000	0.000	0.000
177	D	180	ALA	0	0.002	0.008	39.318	0.161	0.161	0.000	0.000	0.000	0.000
178	D	181	GLU	-1	-0.943	-0.965	38.938	-7.959	-7.959	0.000	0.000	0.000	0.000
179	D	182	GLU	-1	-0.775	-0.868	33.976	-9.460	-9.460	0.000	0.000	0.000	0.000
180	D	183	SER	0	0.016	0.009	34.738	-0.078	-0.078	0.000	0.000	0.000	0.000
181	D	184	LEU	0	0.017	0.009	28.865	-0.152	-0.152	0.000	0.000	0.000	0.000
182	D	185	PRO	0	-0.004	0.015	26.971	0.302	0.302	0.000	0.000	0.000	0.000
183	D	186	ILE	0	-0.014	-0.015	26.409	-0.213	-0.213	0.000	0.000	0.000	0.000
184	D	187	GLU	-1	-0.780	-0.855	21.904	-13.594	-13.594	0.000	0.000	0.000	0.000
185	D	188	VAL	0	-0.038	-0.020	22.061	0.115	0.115	0.000	0.000	0.000	0.000
186	D	189	MET	0	0.004	0.002	12.720	-0.089	-0.089	0.000	0.000	0.000	0.000
187	D	190	VAL	0	-0.038	-0.025	18.203	0.425	0.425	0.000	0.000	0.000	0.000
188	D	191	ASP	-1	-0.801	-0.866	13.097	-22.294	-22.294	0.000	0.000	0.000	0.000
189	D	192	ALA	0	0.004	-0.021	14.600	1.388	1.388	0.000	0.000	0.000	0.000
190	D	193	VAL	0	0.025	0.015	11.680	-1.537	-1.537	0.000	0.000	0.000	0.000
191	D	194	HIS	0	-0.024	-0.012	14.207	1.040	1.040	0.000	0.000	0.000	0.000
192	D	195	LYS	1	0.908	0.949	14.953	13.746	13.746	0.000	0.000	0.000	0.000
193	D	196	LEU	0	0.048	0.038	10.920	-0.352	-0.352	0.000	0.000	0.000	0.000
194	D	197	LYS	1	0.817	0.912	10.493	16.079	16.079	0.000	0.000	0.000	0.000
195	D	198	TYR	0	-0.002	-0.024	8.843	0.901	0.901	0.000	0.000	0.000	0.000
196	D	199	GLU	-1	-0.693	-0.823	10.970	-18.808	-18.808	0.000	0.000	0.000	0.000
197	D	200	GLN	0	-0.010	-0.005	11.149	1.241	1.241	0.000	0.000	0.000	0.000
198	D	201	TYR	0	-0.032	-0.036	13.982	1.103	1.103	0.000	0.000	0.000	0.000
199	D	202	THR	0	0.010	-0.003	17.320	0.021	0.021	0.000	0.000	0.000	0.000
200	D	203	SER	0	-0.047	-0.031	19.975	0.629	0.629	0.000	0.000	0.000	0.000
201	D	204	SER	0	0.011	-0.012	23.513	-0.065	-0.065	0.000	0.000	0.000	0.000
202	D	205	PHE	0	-0.031	-0.014	25.720	0.370	0.370	0.000	0.000	0.000	0.000
203	D	206	PHE	0	0.015	0.013	29.471	-0.104	-0.104	0.000	0.000	0.000	0.000
204	D	207	ILE	0	0.030	-0.003	31.800	0.088	0.088	0.000	0.000	0.000	0.000
205	D	208	ARG	1	0.866	0.923	34.192	8.993	8.993	0.000	0.000	0.000	0.000
206	D	209	ASP	-1	-0.848	-0.906	34.058	-8.704	-8.704	0.000	0.000	0.000	0.000
207	D	210	ILE	0	-0.029	0.007	30.982	0.063	0.063	0.000	0.000	0.000	0.000
208	D	211	ILE	0	-0.037	0.004	34.645	0.098	0.098	0.000	0.000	0.000	0.000
209	D	212	LYS	1	0.851	0.904	38.028	8.186	8.186	0.000	0.000	0.000	0.000
210	D	213	PRO	0	-0.020	0.009	39.814	-0.016	-0.016	0.000	0.000	0.000	0.000
211	D	214	ASP	-1	-0.782	-0.862	41.744	-7.736	-7.736	0.000	0.000	0.000	0.000
212	D	215	PRO	0	-0.022	-0.028	43.760	0.125	0.125	0.000	0.000	0.000	0.000
213	D	216	PRO	0	-0.049	-0.020	47.096	0.031	0.031	0.000	0.000	0.000	0.000
214	D	217	LYS	1	0.881	0.940	49.998	6.204	6.204	0.000	0.000	0.000	0.000
215	D	218	ASN	0	-0.046	-0.053	51.699	0.024	0.024	0.000	0.000	0.000	0.000
216	D	219	LEU	0	-0.033	-0.003	54.330	0.117	0.117	0.000	0.000	0.000	0.000
217	D	220	GLN	0	-0.006	-0.002	56.388	0.103	0.103	0.000	0.000	0.000	0.000
218	D	221	LEU	0	-0.011	-0.010	60.165	0.008	0.008	0.000	0.000	0.000	0.000
219	D	222	LYS	1	0.868	0.923	63.197	4.893	4.893	0.000	0.000	0.000	0.000
220	D	223	PRO	0	0.002	0.012	66.745	0.001	0.001	0.000	0.000	0.000	0.000
221	D	224	LEU	0	0.053	0.012	69.527	0.072	0.072	0.000	0.000	0.000	0.000
222	D	225	LYS	1	0.892	0.928	72.049	4.403	4.403	0.000	0.000	0.000	0.000
223	D	226	ASN	0	0.038	0.016	74.091	-0.049	-0.049	0.000	0.000	0.000	0.000
224	D	227	SER	0	0.055	0.024	68.894	-0.016	-0.016	0.000	0.000	0.000	0.000
225	D	228	ARG	1	0.880	0.956	69.376	4.335	4.335	0.000	0.000	0.000	0.000
226	D	229	GLN	0	-0.029	-0.009	68.253	0.020	0.020	0.000	0.000	0.000	0.000
227	D	230	VAL	0	0.043	0.011	64.021	0.034	0.034	0.000	0.000	0.000	0.000
228	D	231	GLU	-1	-0.829	-0.899	65.141	-4.822	-4.822	0.000	0.000	0.000	0.000
229	D	232	VAL	0	-0.024	-0.012	58.736	-0.014	-0.014	0.000	0.000	0.000	0.000
230	D	233	SER	0	-0.024	-0.018	59.778	0.025	0.025	0.000	0.000	0.000	0.000
231	D	234	TRP	0	0.010	0.012	53.604	0.050	0.050	0.000	0.000	0.000	0.000
232	D	235	GLU	-1	-0.842	-0.909	53.694	-5.705	-5.705	0.000	0.000	0.000	0.000
233	D	236	TYR	0	0.029	0.009	49.062	-0.060	-0.060	0.000	0.000	0.000	0.000
234	D	237	PRO	0	-0.018	0.003	45.950	0.085	0.085	0.000	0.000	0.000	0.000
235	D	238	ASP	-1	-0.814	-0.908	46.880	-6.478	-6.478	0.000	0.000	0.000	0.000
236	D	239	THR	0	-0.044	-0.037	41.627	-0.008	-0.008	0.000	0.000	0.000	0.000
237	D	240	TRP	0	-0.026	-0.024	42.198	-0.213	-0.213	0.000	0.000	0.000	0.000
238	D	241	SER	0	0.056	0.030	42.466	0.011	0.011	0.000	0.000	0.000	0.000
239	D	242	THR	0	-0.027	0.011	44.564	0.147	0.147	0.000	0.000	0.000	0.000
240	D	243	PRO	0	0.061	0.022	46.715	-0.093	-0.093	0.000	0.000	0.000	0.000
241	D	244	HIS	0	0.019	-0.022	48.508	0.040	0.040	0.000	0.000	0.000	0.000
242	D	245	SER	0	-0.046	-0.020	50.860	-0.015	-0.015	0.000	0.000	0.000	0.000
243	D	246	TYR	0	-0.025	0.006	45.386	0.146	0.146	0.000	0.000	0.000	0.000
244	D	247	PHE	0	0.054	0.022	43.045	-0.021	-0.021	0.000	0.000	0.000	0.000
245	D	248	SER	0	-0.044	-0.013	47.587	0.061	0.061	0.000	0.000	0.000	0.000
246	D	249	LEU	0	0.020	0.022	46.002	-0.093	-0.093	0.000	0.000	0.000	0.000
247	D	250	THR	0	-0.048	-0.023	49.539	0.199	0.199	0.000	0.000	0.000	0.000
248	D	251	PHE	0	0.031	0.009	50.250	-0.120	-0.120	0.000	0.000	0.000	0.000
249	D	252	CYS	0	-0.101	-0.045	51.675	0.099	0.099	0.000	0.000	0.000	0.000
250	D	253	VAL	0	0.032	0.025	53.335	-0.042	-0.042	0.000	0.000	0.000	0.000
251	D	254	GLN	0	-0.008	-0.022	53.606	0.014	0.014	0.000	0.000	0.000	0.000
252	D	255	VAL	0	0.029	0.027	56.702	-0.001	-0.001	0.000	0.000	0.000	0.000
253	D	256	GLN	0	0.067	0.039	54.592	0.073	0.073	0.000	0.000	0.000	0.000
254	D	257	GLY	0	0.090	0.056	57.453	0.085	0.085	0.000	0.000	0.000	0.000
255	D	258	LYS	1	0.873	0.920	59.021	5.115	5.115	0.000	0.000	0.000	0.000
256	D	259	SER	0	0.016	0.026	59.448	-0.075	-0.075	0.000	0.000	0.000	0.000
257	D	260	LYS	1	0.900	0.926	52.509	5.990	5.990	0.000	0.000	0.000	0.000
258	D	261	ARG	1	0.834	0.892	56.588	5.152	5.152	0.000	0.000	0.000	0.000
259	D	262	GLU	-1	-0.724	-0.844	51.825	-5.982	-5.982	0.000	0.000	0.000	0.000
260	D	263	LYS	1	0.959	0.988	55.300	5.693	5.693	0.000	0.000	0.000	0.000
261	D	264	LYS	1	0.915	0.955	58.093	5.235	5.235	0.000	0.000	0.000	0.000
262	D	265	ASP	-1	-0.835	-0.872	59.535	-5.154	-5.154	0.000	0.000	0.000	0.000
263	D	266	ARG	1	0.893	0.920	51.699	5.981	5.981	0.000	0.000	0.000	0.000
264	D	267	VAL	0	-0.030	-0.006	57.838	0.082	0.082	0.000	0.000	0.000	0.000
265	D	268	PHE	0	0.047	0.008	52.659	-0.102	-0.102	0.000	0.000	0.000	0.000
266	D	269	THR	0	-0.045	-0.019	55.576	0.139	0.139	0.000	0.000	0.000	0.000
267	D	270	ASP	-1	-0.705	-0.835	54.183	-6.054	-6.054	0.000	0.000	0.000	0.000
268	D	271	LYS	1	0.884	0.952	56.032	5.112	5.112	0.000	0.000	0.000	0.000
269	D	272	THR	0	0.019	0.011	54.621	-0.037	-0.037	0.000	0.000	0.000	0.000
270	D	273	SER	0	0.008	-0.009	57.049	0.077	0.077	0.000	0.000	0.000	0.000
271	D	274	ALA	0	-0.009	-0.005	59.851	-0.022	-0.022	0.000	0.000	0.000	0.000
272	D	275	THR	0	-0.001	0.008	61.710	0.025	0.025	0.000	0.000	0.000	0.000
273	D	276	VAL	0	0.008	0.011	61.340	-0.019	-0.019	0.000	0.000	0.000	0.000
274	D	277	ILE	0	-0.018	-0.007	64.813	0.080	0.080	0.000	0.000	0.000	0.000
275	D	305	CYS	-1	-0.930	-0.948	60.272	-5.061	-5.061	0.000	0.000	0.000	0.000
276	D	279	ARG	1	0.770	0.859	60.617	5.289	5.289	0.000	0.000	0.000	0.000
277	D	280	LYS	1	1.028	1.007	65.423	4.522	4.522	0.000	0.000	0.000	0.000
278	D	281	ASN	0	-0.024	-0.030	63.861	0.023	0.023	0.000	0.000	0.000	0.000
279	D	282	ALA	0	-0.032	-0.007	61.295	-0.061	-0.061	0.000	0.000	0.000	0.000
280	D	283	SER	0	0.053	0.037	56.863	-0.036	-0.036	0.000	0.000	0.000	0.000
281	D	284	ILE	0	-0.009	0.000	57.642	-0.012	-0.012	0.000	0.000	0.000	0.000
282	D	285	SER	0	-0.012	0.005	52.575	-0.080	-0.080	0.000	0.000	0.000	0.000
283	D	286	VAL	0	-0.027	-0.019	52.941	0.073	0.073	0.000	0.000	0.000	0.000
284	D	287	ARG	1	0.932	0.982	46.937	6.660	6.660	0.000	0.000	0.000	0.000
285	D	288	ALA	0	0.038	0.001	47.386	0.158	0.158	0.000	0.000	0.000	0.000
286	D	289	GLN	0	-0.005	-0.003	44.096	0.007	0.007	0.000	0.000	0.000	0.000
287	D	290	ASP	-1	-0.725	-0.847	43.891	-7.062	-7.062	0.000	0.000	0.000	0.000
288	D	291	ARG	1	0.789	0.896	45.924	6.092	6.092	0.000	0.000	0.000	0.000
289	D	292	TYR	0	-0.038	-0.027	46.909	0.186	0.186	0.000	0.000	0.000	0.000
290	D	293	TYR	0	-0.032	-0.043	37.934	0.053	0.053	0.000	0.000	0.000	0.000
291	D	294	SER	0	-0.043	-0.016	43.424	0.088	0.088	0.000	0.000	0.000	0.000
292	D	295	SER	0	0.034	0.030	39.597	-0.036	-0.036	0.000	0.000	0.000	0.000
293	D	296	SER	0	-0.003	-0.002	38.191	0.174	0.174	0.000	0.000	0.000	0.000
294	D	297	TRP	0	-0.070	-0.043	40.892	0.180	0.180	0.000	0.000	0.000	0.000
295	D	298	SER	0	0.019	0.005	42.597	-0.102	-0.102	0.000	0.000	0.000	0.000
296	D	299	GLU	-1	-0.853	-0.914	41.557	-7.472	-7.472	0.000	0.000	0.000	0.000
297	D	300	TRP	0	-0.067	-0.041	44.782	0.160	0.160	0.000	0.000	0.000	0.000
298	D	301	ALA	0	0.062	0.061	48.434	-0.051	-0.051	0.000	0.000	0.000	0.000
299	D	302	SER	0	-0.042	-0.058	50.823	0.039	0.039	0.000	0.000	0.000	0.000
300	D	303	VAL	0	0.023	0.014	53.841	-0.003	-0.003	0.000	0.000	0.000	0.000
301	D	304	PRO	0	-0.017	-0.015	57.404	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:1:ILE)