FMO DATABASE

FMODB ID: L67L9

Calculation Name: 4LQX-A-Xray549

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol | chloride ion

Ligand 3-letter code: EDO | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4LQX

Chain ID: A

ChEMBL ID:

UniProt ID: Q97VD2

Base Structure: X-ray

Registration Date: 2025-10-12

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	303
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4767216.530721
FMO2-HF: Nuclear repulsion	4642411.233697
FMO2-HF: Total energy	-124805.297025
FMO2-MP2: Total energy	-125163.772061

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:GLY)

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

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.
-93.665	-92.284	0.008	-0.706	-0.683	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.912

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	PRO	0	0.031	0.049	3.377	-9.851	-8.470	0.008	-0.706	-0.683	-0.003
4	A	3	LEU	0	-0.004	-0.010	5.628	3.990	3.990	0.000	0.000	0.000	0.000
5	A	4	CYS	0	-0.056	0.002	8.214	2.897	2.897	0.000	0.000	0.000	0.000
6	A	5	PRO	0	0.028	0.019	12.005	0.588	0.588	0.000	0.000	0.000	0.000
7	A	6	SER	0	-0.010	-0.002	13.827	1.613	1.613	0.000	0.000	0.000	0.000
8	A	7	CYS	0	-0.038	-0.033	15.474	0.058	0.058	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.799	-0.879	11.898	-21.323	-21.323	0.000	0.000	0.000	0.000
10	A	9	MET	0	-0.006	0.008	11.174	-0.845	-0.845	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.968	0.982	5.270	41.296	41.296	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.031	0.004	7.677	3.040	3.040	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.020	-0.022	7.006	-7.916	-7.916	0.000	0.000	0.000	0.000
14	A	13	SER	0	-0.006	-0.009	7.310	-1.358	-1.358	0.000	0.000	0.000	0.000
15	A	14	TRP	0	0.097	0.035	7.112	0.132	0.132	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.801	-0.890	10.755	-17.442	-17.442	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.921	-0.957	10.981	-24.280	-24.280	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.003	0.014	9.880	1.670	1.670	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.027	0.018	12.633	1.587	1.587	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.986	0.997	15.661	19.125	19.125	0.000	0.000	0.000	0.000
21	A	20	HIS	0	-0.025	-0.018	14.690	1.173	1.173	0.000	0.000	0.000	0.000
22	A	21	MET	0	-0.037	-0.027	15.033	0.870	0.870	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.800	-0.898	17.850	-14.189	-14.189	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.056	-0.022	19.437	0.917	0.917	0.000	0.000	0.000	0.000
25	A	24	ILE	0	-0.014	-0.002	19.045	0.855	0.855	0.000	0.000	0.000	0.000
26	A	25	ALA	0	-0.019	-0.004	21.525	0.766	0.766	0.000	0.000	0.000	0.000
27	A	26	ASN	0	-0.063	-0.031	23.298	0.985	0.985	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.002	0.000	24.829	0.493	0.493	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.020	-0.028	27.279	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	29	SER	0	-0.013	-0.001	26.564	0.277	0.277	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.773	-0.869	22.618	-14.465	-14.465	0.000	0.000	0.000	0.000
32	A	31	LYS	1	0.951	0.959	24.943	10.972	10.972	0.000	0.000	0.000	0.000
33	A	32	SER	0	-0.040	-0.022	20.143	0.197	0.197	0.000	0.000	0.000	0.000
34	A	33	HIS	0	0.026	-0.023	17.356	-1.521	-1.521	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.038	0.023	20.526	-0.243	-0.243	0.000	0.000	0.000	0.000
36	A	35	MET	0	-0.028	-0.011	23.623	0.204	0.204	0.000	0.000	0.000	0.000
37	A	36	TRP	0	0.026	0.018	15.281	0.018	0.018	0.000	0.000	0.000	0.000
38	A	37	LEU	0	0.048	0.015	18.177	-0.198	-0.198	0.000	0.000	0.000	0.000
39	A	38	ASN	0	0.024	-0.004	20.867	0.006	0.006	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.804	0.899	22.330	13.426	13.426	0.000	0.000	0.000	0.000
41	A	40	ASN	0	-0.079	-0.038	18.277	0.023	0.023	0.000	0.000	0.000	0.000
42	A	41	ILE	0	-0.016	0.005	16.361	-0.510	-0.510	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.009	-0.028	20.533	0.708	0.708	0.000	0.000	0.000	0.000
44	A	43	MET	0	-0.003	0.014	24.028	-0.067	-0.067	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.895	0.966	27.026	11.115	11.115	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.860	0.920	22.457	13.098	13.098	0.000	0.000	0.000	0.000
47	A	46	MET	0	-0.024	0.006	21.245	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.899	-0.948	23.355	-12.371	-12.371	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.008	-0.018	17.666	-0.531	-0.531	0.000	0.000	0.000	0.000
50	A	49	ASN	0	0.014	-0.010	17.993	-0.165	-0.165	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.866	-0.914	18.086	-14.161	-14.161	0.000	0.000	0.000	0.000
52	A	51	LEU	0	0.004	0.000	16.900	-0.638	-0.638	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.001	-0.003	14.023	-1.104	-1.104	0.000	0.000	0.000	0.000
54	A	53	ASN	0	-0.023	-0.024	13.778	-1.997	-1.997	0.000	0.000	0.000	0.000
55	A	54	ALA	0	-0.015	-0.001	15.561	-0.381	-0.381	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.020	-0.021	12.279	-0.299	-0.299	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.885	-0.942	10.180	-27.820	-27.820	0.000	0.000	0.000	0.000
58	A	57	ARG	1	0.935	0.979	11.603	17.021	17.021	0.000	0.000	0.000	0.000
59	A	58	PHE	0	0.000	0.011	13.536	0.184	0.184	0.000	0.000	0.000	0.000
60	A	59	PHE	0	0.036	0.015	9.243	0.718	0.718	0.000	0.000	0.000	0.000
61	A	60	SER	0	-0.043	-0.033	10.112	-0.178	-0.178	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.048	-0.003	11.172	1.508	1.508	0.000	0.000	0.000	0.000
63	A	62	PRO	0	-0.012	-0.013	14.992	0.354	0.354	0.000	0.000	0.000	0.000
64	A	63	ASN	0	0.043	0.016	11.713	-2.708	-2.708	0.000	0.000	0.000	0.000
65	A	64	SER	0	-0.007	-0.017	13.198	-1.056	-1.056	0.000	0.000	0.000	0.000
66	A	65	LEU	0	0.053	0.014	12.618	0.023	0.023	0.000	0.000	0.000	0.000
67	A	66	SER	0	0.028	0.012	15.068	0.670	0.670	0.000	0.000	0.000	0.000
68	A	67	MET	0	0.009	-0.003	18.650	0.791	0.791	0.000	0.000	0.000	0.000
69	A	68	TRP	0	-0.071	-0.031	13.563	0.693	0.693	0.000	0.000	0.000	0.000
70	A	69	ILE	0	0.021	0.005	16.402	0.539	0.539	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.858	0.921	18.625	13.070	13.070	0.000	0.000	0.000	0.000
72	A	71	THR	0	-0.036	-0.029	19.454	0.715	0.715	0.000	0.000	0.000	0.000
73	A	72	ARG	1	0.784	0.853	15.812	18.453	18.453	0.000	0.000	0.000	0.000
74	A	73	PHE	0	-0.022	-0.007	20.160	0.569	0.569	0.000	0.000	0.000	0.000
75	A	74	ILE	0	-0.008	-0.009	23.120	0.625	0.625	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.805	-0.875	20.726	-14.945	-14.945	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.828	0.904	22.346	13.822	13.822	0.000	0.000	0.000	0.000
78	A	77	PHE	0	-0.068	-0.039	24.083	0.456	0.456	0.000	0.000	0.000	0.000
79	A	78	TYR	0	-0.050	-0.034	27.827	0.545	0.545	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.087	0.059	28.117	0.168	0.168	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.910	-0.983	28.927	-10.350	-10.350	0.000	0.000	0.000	0.000
82	A	81	ASN	0	-0.092	-0.048	30.625	0.504	0.504	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.007	0.024	30.842	-0.275	-0.275	0.000	0.000	0.000	0.000
84	A	83	HIS	0	0.003	-0.001	29.873	0.343	0.343	0.000	0.000	0.000	0.000
85	A	84	PRO	0	0.045	0.008	32.327	0.228	0.228	0.000	0.000	0.000	0.000
86	A	85	PHE	0	0.008	-0.001	34.842	0.249	0.249	0.000	0.000	0.000	0.000
87	A	86	ILE	0	0.001	0.001	31.296	0.212	0.212	0.000	0.000	0.000	0.000
88	A	87	VAL	0	-0.001	0.009	35.655	0.199	0.199	0.000	0.000	0.000	0.000
89	A	88	ALA	0	0.002	-0.002	38.009	0.235	0.235	0.000	0.000	0.000	0.000
90	A	89	MET	0	-0.061	-0.025	37.900	0.279	0.279	0.000	0.000	0.000	0.000
91	A	90	GLN	0	-0.039	-0.026	37.170	0.171	0.171	0.000	0.000	0.000	0.000
92	A	91	ASN	0	0.052	0.012	41.101	0.143	0.143	0.000	0.000	0.000	0.000
93	A	92	PRO	0	-0.009	0.035	42.577	0.077	0.077	0.000	0.000	0.000	0.000
94	A	93	THR	0	0.012	-0.031	44.502	0.106	0.106	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.940	0.958	46.369	6.020	6.020	0.000	0.000	0.000	0.000
96	A	95	GLY	0	0.011	-0.002	46.839	-0.056	-0.056	0.000	0.000	0.000	0.000
97	A	96	VAL	0	-0.019	0.000	41.031	-0.142	-0.142	0.000	0.000	0.000	0.000
98	A	97	LEU	0	0.018	0.006	42.192	-0.203	-0.203	0.000	0.000	0.000	0.000
99	A	98	LEU	0	0.003	-0.005	43.512	-0.094	-0.094	0.000	0.000	0.000	0.000
100	A	99	GLY	0	0.036	0.022	42.042	-0.055	-0.055	0.000	0.000	0.000	0.000
101	A	100	TYR	0	-0.018	-0.007	36.530	-0.279	-0.279	0.000	0.000	0.000	0.000
102	A	101	VAL	0	-0.024	-0.025	39.765	-0.158	-0.158	0.000	0.000	0.000	0.000
103	A	102	ILE	0	0.000	-0.006	41.719	-0.068	-0.068	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.677	-0.794	37.234	-8.279	-8.279	0.000	0.000	0.000	0.000
105	A	104	HIS	0	0.071	0.046	33.804	-0.295	-0.295	0.000	0.000	0.000	0.000
106	A	105	GLN	0	0.015	-0.017	37.093	-0.075	-0.075	0.000	0.000	0.000	0.000
107	A	106	HIS	0	-0.032	-0.026	37.237	-0.236	-0.236	0.000	0.000	0.000	0.000
108	A	107	PHE	0	-0.012	0.003	29.440	-0.191	-0.191	0.000	0.000	0.000	0.000
109	A	108	LEU	0	0.017	0.007	33.179	-0.253	-0.253	0.000	0.000	0.000	0.000
110	A	109	LYS	1	0.955	0.980	34.908	7.757	7.757	0.000	0.000	0.000	0.000
111	A	110	ASN	0	-0.033	-0.025	28.878	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	111	TRP	0	0.013	0.015	27.670	-0.357	-0.357	0.000	0.000	0.000	0.000
113	A	112	VAL	0	0.075	0.040	30.544	-0.280	-0.280	0.000	0.000	0.000	0.000
114	A	113	LYS	1	0.903	0.965	31.791	9.153	9.153	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.001	0.000	25.616	-0.197	-0.197	0.000	0.000	0.000	0.000
116	A	115	LEU	0	0.035	0.035	27.197	-0.395	-0.395	0.000	0.000	0.000	0.000
117	A	116	SER	0	-0.002	-0.016	28.680	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	117	SER	0	-0.111	-0.071	26.065	-0.193	-0.193	0.000	0.000	0.000	0.000
119	A	118	ILE	0	-0.005	0.002	23.419	-0.357	-0.357	0.000	0.000	0.000	0.000
120	A	119	VAL	0	0.006	0.001	25.488	-0.183	-0.183	0.000	0.000	0.000	0.000
121	A	120	PHE	0	-0.074	-0.031	27.728	0.031	0.031	0.000	0.000	0.000	0.000
122	A	121	LYS	1	0.838	0.902	22.262	13.652	13.652	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.003	0.004	22.526	-0.590	-0.590	0.000	0.000	0.000	0.000
124	A	123	ASP	-1	-0.813	-0.897	20.466	-15.158	-15.158	0.000	0.000	0.000	0.000
125	A	124	LYS	1	0.823	0.911	18.846	15.908	15.908	0.000	0.000	0.000	0.000
126	A	125	ASP	-1	-0.824	-0.924	24.030	-10.294	-10.294	0.000	0.000	0.000	0.000
127	A	126	ASP	-1	-0.751	-0.844	24.150	-13.143	-13.143	0.000	0.000	0.000	0.000
128	A	127	VAL	0	0.011	-0.007	22.215	0.186	0.186	0.000	0.000	0.000	0.000
129	A	128	LEU	0	-0.020	-0.001	25.658	0.287	0.287	0.000	0.000	0.000	0.000
130	A	129	GLN	0	-0.029	-0.023	28.577	0.557	0.557	0.000	0.000	0.000	0.000
131	A	130	TYR	0	-0.008	0.010	26.559	0.157	0.157	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.765	-0.874	25.735	-11.898	-11.898	0.000	0.000	0.000	0.000
133	A	132	LEU	0	-0.037	-0.018	29.689	0.319	0.319	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.905	-0.950	33.025	-8.489	-8.489	0.000	0.000	0.000	0.000
135	A	134	ASN	0	-0.046	-0.027	28.966	0.468	0.468	0.000	0.000	0.000	0.000
136	A	135	ILE	0	-0.041	-0.028	31.478	0.229	0.229	0.000	0.000	0.000	0.000
137	A	136	SER	0	-0.010	0.007	34.755	0.352	0.352	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.023	0.010	36.094	0.291	0.291	0.000	0.000	0.000	0.000
139	A	138	GLU	-1	-0.867	-0.931	34.496	-8.789	-8.789	0.000	0.000	0.000	0.000
140	A	139	PHE	0	-0.097	-0.038	37.568	0.178	0.178	0.000	0.000	0.000	0.000
141	A	140	ILE	0	-0.036	-0.030	40.504	0.243	0.243	0.000	0.000	0.000	0.000
142	A	141	GLY	0	-0.017	0.008	40.902	0.177	0.177	0.000	0.000	0.000	0.000
143	A	142	TYR	0	0.042	0.011	38.730	0.016	0.016	0.000	0.000	0.000	0.000
144	A	143	ASN	0	-0.044	-0.025	41.526	0.112	0.112	0.000	0.000	0.000	0.000
145	A	144	GLY	0	0.008	0.006	44.280	0.142	0.142	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.835	0.908	40.970	7.746	7.746	0.000	0.000	0.000	0.000
147	A	146	PRO	0	0.015	-0.005	44.507	-0.093	-0.093	0.000	0.000	0.000	0.000
148	A	147	ALA	0	0.061	0.053	40.591	-0.110	-0.110	0.000	0.000	0.000	0.000
149	A	148	HIS	1	0.820	0.859	36.482	8.790	8.790	0.000	0.000	0.000	0.000
150	A	149	TYR	0	0.029	0.014	39.362	0.037	0.037	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.726	-0.814	41.114	-6.613	-6.613	0.000	0.000	0.000	0.000
152	A	151	LEU	0	0.000	-0.008	42.445	0.178	0.178	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.017	0.015	39.820	0.085	0.085	0.000	0.000	0.000	0.000
154	A	153	LEU	0	-0.043	-0.021	43.231	0.117	0.117	0.000	0.000	0.000	0.000
155	A	154	ARG	1	0.912	0.937	46.242	6.685	6.685	0.000	0.000	0.000	0.000
156	A	155	MET	0	-0.015	0.018	41.963	0.132	0.132	0.000	0.000	0.000	0.000
157	A	156	GLY	0	0.008	-0.002	46.855	0.076	0.076	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.820	-0.888	48.054	-6.257	-6.257	0.000	0.000	0.000	0.000
159	A	158	ALA	0	-0.026	-0.012	50.522	0.143	0.143	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.002	0.014	47.141	0.085	0.085	0.000	0.000	0.000	0.000
161	A	160	GLY	0	-0.022	-0.006	51.365	0.065	0.065	0.000	0.000	0.000	0.000
162	A	161	MET	0	-0.054	-0.021	48.817	0.041	0.041	0.000	0.000	0.000	0.000
163	A	162	PRO	0	0.028	0.004	51.330	-0.074	-0.074	0.000	0.000	0.000	0.000
164	A	163	ARG	1	0.808	0.831	48.549	6.487	6.487	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.939	-0.958	49.300	-6.057	-6.057	0.000	0.000	0.000	0.000
166	A	165	LYS	1	1.008	1.015	50.230	6.273	6.273	0.000	0.000	0.000	0.000
167	A	166	ILE	0	0.000	0.018	45.149	-0.119	-0.119	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.015	0.007	44.780	-0.159	-0.159	0.000	0.000	0.000	0.000
169	A	168	SER	0	-0.077	-0.044	45.673	-0.104	-0.104	0.000	0.000	0.000	0.000
170	A	169	THR	0	-0.060	-0.034	44.454	0.023	0.023	0.000	0.000	0.000	0.000
171	A	170	GLN	0	-0.003	-0.004	42.265	-0.323	-0.323	0.000	0.000	0.000	0.000
172	A	171	PRO	0	-0.004	0.005	37.677	0.028	0.028	0.000	0.000	0.000	0.000
173	A	172	LEU	0	0.044	0.035	38.281	0.026	0.026	0.000	0.000	0.000	0.000
174	A	173	PRO	0	0.030	0.001	37.000	-0.281	-0.281	0.000	0.000	0.000	0.000
175	A	174	SER	0	-0.030	-0.028	33.765	-0.346	-0.346	0.000	0.000	0.000	0.000
176	A	175	THR	0	0.028	-0.032	32.690	-0.486	-0.486	0.000	0.000	0.000	0.000
177	A	176	GLN	0	-0.062	-0.033	32.952	-0.405	-0.405	0.000	0.000	0.000	0.000
178	A	177	SER	0	-0.028	-0.004	30.426	-0.451	-0.451	0.000	0.000	0.000	0.000
179	A	178	ALA	0	-0.008	0.012	28.489	-0.481	-0.481	0.000	0.000	0.000	0.000
180	A	179	ILE	0	0.034	0.015	28.184	-0.417	-0.417	0.000	0.000	0.000	0.000
181	A	180	LYS	1	0.946	0.967	28.621	10.156	10.156	0.000	0.000	0.000	0.000
182	A	181	THR	0	-0.059	-0.032	23.613	-0.352	-0.352	0.000	0.000	0.000	0.000
183	A	182	TRP	0	0.035	-0.003	24.237	-0.127	-0.127	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.854	0.929	25.100	10.444	10.444	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.966	0.994	22.332	13.180	13.180	0.000	0.000	0.000	0.000
186	A	185	ILE	0	-0.004	0.015	19.692	-0.431	-0.431	0.000	0.000	0.000	0.000
187	A	186	ALA	0	0.063	0.036	21.394	-0.360	-0.360	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.918	-0.945	23.881	-11.348	-11.348	0.000	0.000	0.000	0.000
189	A	188	SER	0	-0.123	-0.093	20.734	-0.112	-0.112	0.000	0.000	0.000	0.000
190	A	189	LYS	1	0.836	0.933	14.180	20.269	20.269	0.000	0.000	0.000	0.000
191	A	190	THR	0	0.014	-0.022	14.711	1.000	1.000	0.000	0.000	0.000	0.000
192	A	191	TRP	0	0.015	0.022	17.720	0.274	0.274	0.000	0.000	0.000	0.000
193	A	192	LEU	0	0.027	0.030	14.331	0.665	0.665	0.000	0.000	0.000	0.000
194	A	193	GLU	-1	-0.694	-0.825	14.483	-21.079	-21.079	0.000	0.000	0.000	0.000
195	A	194	THR	0	-0.055	-0.019	17.051	0.707	0.707	0.000	0.000	0.000	0.000
196	A	195	MET	0	-0.013	0.002	20.428	0.331	0.331	0.000	0.000	0.000	0.000
197	A	196	ALA	0	0.023	0.015	17.510	0.533	0.533	0.000	0.000	0.000	0.000
198	A	197	SER	0	-0.035	-0.030	19.099	0.393	0.393	0.000	0.000	0.000	0.000
199	A	198	MET	0	-0.024	0.018	20.889	0.435	0.435	0.000	0.000	0.000	0.000
200	A	199	HIS	1	0.782	0.842	23.624	12.584	12.584	0.000	0.000	0.000	0.000
201	A	200	SER	0	0.003	0.000	20.861	0.351	0.351	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.033	-0.026	23.006	0.287	0.287	0.000	0.000	0.000	0.000
203	A	202	GLU	-1	-0.744	-0.842	26.170	-10.852	-10.852	0.000	0.000	0.000	0.000
204	A	203	LEU	0	-0.011	-0.005	22.926	0.362	0.362	0.000	0.000	0.000	0.000
205	A	204	VAL	0	-0.057	-0.025	27.413	0.192	0.192	0.000	0.000	0.000	0.000
206	A	205	ALA	0	0.013	0.009	30.109	0.326	0.326	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.727	-0.806	28.199	-10.765	-10.765	0.000	0.000	0.000	0.000
208	A	207	ARG	1	0.877	0.917	31.225	8.681	8.681	0.000	0.000	0.000	0.000
209	A	208	SER	0	-0.128	-0.094	29.779	0.081	0.081	0.000	0.000	0.000	0.000
210	A	209	LEU	0	0.031	0.008	27.355	-0.066	-0.066	0.000	0.000	0.000	0.000
211	A	210	VAL	0	0.020	0.015	29.931	-0.182	-0.182	0.000	0.000	0.000	0.000
212	A	211	LYS	1	0.902	0.951	31.237	9.321	9.321	0.000	0.000	0.000	0.000
213	A	212	TYR	0	-0.021	-0.014	25.610	-0.235	-0.235	0.000	0.000	0.000	0.000
214	A	213	GLY	0	0.010	0.011	27.490	-0.356	-0.356	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.036	-0.011	29.563	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	215	LYS	1	0.887	0.947	30.559	10.568	10.568	0.000	0.000	0.000	0.000
217	A	216	LEU	0	-0.026	-0.003	33.460	0.324	0.324	0.000	0.000	0.000	0.000
218	A	217	PRO	0	0.014	0.019	33.841	-0.329	-0.329	0.000	0.000	0.000	0.000
219	A	218	TYR	0	0.047	0.009	34.336	-0.038	-0.038	0.000	0.000	0.000	0.000
220	A	219	PHE	0	-0.018	-0.016	35.724	0.051	0.051	0.000	0.000	0.000	0.000
221	A	220	ASN	0	0.034	0.007	39.570	-0.134	-0.134	0.000	0.000	0.000	0.000
222	A	221	PRO	0	0.001	-0.009	40.929	0.077	0.077	0.000	0.000	0.000	0.000
223	A	222	GLU	-1	-0.877	-0.928	42.909	-6.627	-6.627	0.000	0.000	0.000	0.000
224	A	223	ILE	0	-0.022	0.006	43.361	0.144	0.144	0.000	0.000	0.000	0.000
225	A	224	LEU	0	-0.055	-0.033	41.519	0.087	0.087	0.000	0.000	0.000	0.000
226	A	225	SER	0	-0.103	-0.055	46.112	0.098	0.098	0.000	0.000	0.000	0.000
227	A	226	SER	0	0.028	0.017	49.528	0.123	0.123	0.000	0.000	0.000	0.000
228	A	227	ASP	-1	-0.892	-0.955	51.581	-5.855	-5.855	0.000	0.000	0.000	0.000
229	A	228	GLU	-1	-0.964	-0.973	50.567	-6.381	-6.381	0.000	0.000	0.000	0.000
230	A	229	TYR	0	-0.014	-0.022	47.287	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	230	PRO	0	0.012	-0.006	50.468	0.035	0.035	0.000	0.000	0.000	0.000
232	A	231	GLN	0	-0.011	-0.017	49.857	-0.061	-0.061	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.036	0.016	48.492	-0.115	-0.115	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.009	-0.014	45.207	-0.182	-0.182	0.000	0.000	0.000	0.000
235	A	234	LYS	1	0.854	0.937	44.781	6.123	6.123	0.000	0.000	0.000	0.000
236	A	235	ASP	-1	-0.831	-0.909	45.151	-6.775	-6.775	0.000	0.000	0.000	0.000
237	A	236	PHE	0	-0.039	-0.029	38.388	-0.190	-0.190	0.000	0.000	0.000	0.000
238	A	237	LEU	0	-0.024	-0.015	39.918	-0.223	-0.223	0.000	0.000	0.000	0.000
239	A	238	ARG	1	0.849	0.936	39.976	6.876	6.876	0.000	0.000	0.000	0.000
240	A	239	GLU	-1	-0.792	-0.869	39.002	-8.075	-8.075	0.000	0.000	0.000	0.000
241	A	240	GLY	0	0.059	0.035	35.667	-0.137	-0.137	0.000	0.000	0.000	0.000
242	A	241	TYR	0	0.001	0.011	35.272	-0.253	-0.253	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.923	-0.967	36.901	-7.725	-7.725	0.000	0.000	0.000	0.000
244	A	243	ALA	0	0.026	0.019	35.124	-0.110	-0.110	0.000	0.000	0.000	0.000
245	A	244	ASP	-1	-0.846	-0.935	31.091	-10.023	-10.023	0.000	0.000	0.000	0.000
246	A	245	VAL	0	-0.076	-0.032	30.018	-0.368	-0.368	0.000	0.000	0.000	0.000
247	A	246	SER	0	-0.046	-0.023	29.383	-0.254	-0.254	0.000	0.000	0.000	0.000
248	A	247	HIS	1	0.848	0.910	29.084	10.262	10.262	0.000	0.000	0.000	0.000
249	A	248	ALA	0	0.055	0.028	26.109	-0.312	-0.312	0.000	0.000	0.000	0.000
250	A	249	GLY	0	-0.031	-0.019	24.791	-0.604	-0.604	0.000	0.000	0.000	0.000
251	A	250	GLU	-1	-0.840	-0.929	24.196	-11.310	-11.310	0.000	0.000	0.000	0.000
252	A	251	ALA	0	-0.004	-0.001	23.577	-0.417	-0.417	0.000	0.000	0.000	0.000
253	A	252	LEU	0	-0.032	-0.034	19.937	-0.849	-0.849	0.000	0.000	0.000	0.000
254	A	253	GLU	-1	-0.948	-0.962	19.450	-13.923	-13.923	0.000	0.000	0.000	0.000
255	A	254	MET	0	-0.006	0.002	19.944	-0.683	-0.683	0.000	0.000	0.000	0.000
256	A	255	VAL	0	0.011	-0.005	16.661	-0.820	-0.820	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.809	-0.859	15.218	-19.810	-19.810	0.000	0.000	0.000	0.000
258	A	257	LYS	1	0.921	0.972	15.014	13.177	13.177	0.000	0.000	0.000	0.000
259	A	258	TYR	0	-0.031	-0.067	15.689	-0.840	-0.840	0.000	0.000	0.000	0.000
260	A	259	THR	0	-0.064	-0.048	10.854	-1.206	-1.206	0.000	0.000	0.000	0.000
261	A	260	GLU	-1	-0.976	-0.983	10.882	-24.910	-24.910	0.000	0.000	0.000	0.000
262	A	261	GLU	-1	-0.906	-0.966	11.321	-18.543	-18.543	0.000	0.000	0.000	0.000
263	A	262	MET	0	-0.077	-0.036	11.972	0.073	0.073	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.949	-0.963	6.577	-38.655	-38.655	0.000	0.000	0.000	0.000
265	A	264	MET	0	-0.061	-0.029	6.859	-4.762	-4.762	0.000	0.000	0.000	0.000
266	A	265	LYS	1	0.864	0.935	7.153	29.520	29.520	0.000	0.000	0.000	0.000
267	A	266	GLU	-1	-0.796	-0.909	5.996	-42.237	-42.237	0.000	0.000	0.000	0.000
268	A	267	GLN	0	-0.035	-0.020	7.995	2.306	2.306	0.000	0.000	0.000	0.000
269	A	268	VAL	0	0.032	0.011	10.101	3.048	3.048	0.000	0.000	0.000	0.000
270	A	269	GLN	0	-0.037	-0.024	9.602	-0.491	-0.491	0.000	0.000	0.000	0.000
271	A	270	ILE	0	-0.035	-0.010	10.442	2.371	2.371	0.000	0.000	0.000	0.000
272	A	271	THR	0	-0.045	-0.057	13.376	1.814	1.814	0.000	0.000	0.000	0.000
273	A	272	VAL	0	0.027	0.019	15.735	1.507	1.507	0.000	0.000	0.000	0.000
274	A	273	LEU	0	-0.009	0.007	15.122	1.244	1.244	0.000	0.000	0.000	0.000
275	A	274	LYS	1	0.832	0.923	15.883	19.676	19.676	0.000	0.000	0.000	0.000
276	A	275	SER	0	0.000	-0.016	19.847	1.204	1.204	0.000	0.000	0.000	0.000
277	A	276	PHE	0	0.036	0.007	20.481	0.833	0.833	0.000	0.000	0.000	0.000
278	A	277	ASP	-1	-0.795	-0.875	22.186	-13.512	-13.512	0.000	0.000	0.000	0.000
279	A	278	ALA	0	-0.074	-0.024	24.218	0.668	0.668	0.000	0.000	0.000	0.000
280	A	279	PHE	0	0.059	0.013	25.680	0.639	0.639	0.000	0.000	0.000	0.000
281	A	280	SER	0	-0.022	0.008	26.710	0.455	0.455	0.000	0.000	0.000	0.000
282	A	281	LYS	1	0.895	0.949	27.781	11.758	11.758	0.000	0.000	0.000	0.000
283	A	282	TYR	0	0.018	-0.008	30.124	0.463	0.463	0.000	0.000	0.000	0.000
284	A	283	LEU	0	0.017	0.007	30.066	0.390	0.390	0.000	0.000	0.000	0.000
285	A	284	LEU	0	-0.034	-0.014	32.749	0.292	0.292	0.000	0.000	0.000	0.000
286	A	285	ALA	0	0.035	0.022	34.428	0.287	0.287	0.000	0.000	0.000	0.000
287	A	286	ARG	1	0.821	0.913	34.531	9.408	9.408	0.000	0.000	0.000	0.000
288	A	287	LEU	0	-0.008	-0.002	37.603	0.247	0.247	0.000	0.000	0.000	0.000
289	A	288	GLU	-1	-0.880	-0.913	37.941	-8.272	-8.272	0.000	0.000	0.000	0.000
290	A	289	ARG	1	0.788	0.869	40.410	7.812	7.812	0.000	0.000	0.000	0.000
291	A	290	GLY	0	0.035	0.007	41.974	0.207	0.207	0.000	0.000	0.000	0.000
292	A	291	PHE	0	-0.033	-0.027	40.758	0.195	0.195	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.910	-0.938	44.396	-7.166	-7.166	0.000	0.000	0.000	0.000
294	A	293	ILE	0	-0.071	-0.022	45.758	0.178	0.178	0.000	0.000	0.000	0.000
295	A	294	GLU	-1	-0.796	-0.871	47.882	-6.539	-6.539	0.000	0.000	0.000	0.000
296	A	295	PRO	0	0.042	0.019	48.482	-0.099	-0.099	0.000	0.000	0.000	0.000
297	A	296	SER	0	-0.041	-0.023	49.747	-0.074	-0.074	0.000	0.000	0.000	0.000
298	A	297	LEU	0	-0.018	-0.009	43.488	-0.041	-0.041	0.000	0.000	0.000	0.000
299	A	298	LEU	0	0.038	0.021	43.784	-0.110	-0.110	0.000	0.000	0.000	0.000
300	A	299	LYS	1	0.962	0.971	45.278	6.105	6.105	0.000	0.000	0.000	0.000
301	A	300	ARG	1	0.901	0.952	46.126	6.773	6.773	0.000	0.000	0.000	0.000
302	A	301	VAL	0	-0.046	-0.017	40.076	-0.120	-0.120	0.000	0.000	0.000	0.000
303	A	302	ILE	-1	-0.959	-0.952	41.636	-7.373	-7.373	0.000	0.000	0.000	0.000

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