FMO DATABASE

FMODB ID: RMQR8

Calculation Name: 3UW3-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

Ligand 3-letter code: EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3UW3

Chain ID: A

ChEMBL ID:

UniProt ID: Q2T7H5

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	374
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5663519.238266
FMO2-HF: Nuclear repulsion	5519725.81934
FMO2-HF: Total energy	-143793.418926
FMO2-MP2: Total energy	-144200.280891

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:-1:GLY)

Summations of interaction energy for fragment #1(A:-1: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.
-134.713	-130.47	5.712	-5.403	-4.553	-0.043

Interaction energy analysis for fragmet #1(A:-1: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 : 0.911

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	1	MET	0	0.033	0.051	3.599	8.552	10.874	-0.022	-1.089	-1.210	-0.004
30	A	28	LEU	0	-0.051	-0.029	2.916	-12.182	-11.426	0.125	-0.450	-0.431	-0.003
31	A	29	ILE	0	-0.044	0.000	2.379	-19.836	-18.822	5.612	-3.837	-2.790	-0.036
32	A	30	GLU	-1	-0.743	-0.859	4.556	-37.132	-37.069	-0.001	-0.013	-0.050	0.000
50	A	48	LYS	1	0.806	0.900	4.449	49.567	49.611	-0.001	-0.003	-0.040	0.000
373	A	371	LEU	0	-0.111	-0.063	4.410	-2.687	-2.643	-0.001	-0.011	-0.032	0.000
4	A	2	ASN	0	-0.012	-0.013	5.628	-1.018	-1.018	0.000	0.000	0.000	0.000
5	A	3	VAL	0	0.021	0.005	7.665	2.780	2.780	0.000	0.000	0.000	0.000
6	A	4	GLY	0	0.039	0.017	10.263	0.765	0.765	0.000	0.000	0.000	0.000
7	A	5	LEU	0	-0.005	0.007	12.206	0.860	0.860	0.000	0.000	0.000	0.000
8	A	6	VAL	0	0.025	-0.005	15.772	0.843	0.843	0.000	0.000	0.000	0.000
9	A	7	GLY	0	0.040	0.015	19.574	0.053	0.053	0.000	0.000	0.000	0.000
10	A	8	TRP	0	-0.036	-0.024	18.153	0.576	0.576	0.000	0.000	0.000	0.000
11	A	9	ARG	1	0.896	0.950	20.152	13.661	13.661	0.000	0.000	0.000	0.000
12	A	10	GLY	0	0.021	0.022	23.354	0.607	0.607	0.000	0.000	0.000	0.000
13	A	11	MET	0	-0.045	-0.012	24.368	-0.262	-0.262	0.000	0.000	0.000	0.000
14	A	12	VAL	0	0.053	0.012	22.516	-0.193	-0.193	0.000	0.000	0.000	0.000
15	A	13	GLY	0	0.054	0.026	20.570	-0.507	-0.507	0.000	0.000	0.000	0.000
16	A	14	SER	0	-0.010	-0.013	19.806	-0.691	-0.691	0.000	0.000	0.000	0.000
17	A	15	VAL	0	-0.049	-0.022	20.759	-0.300	-0.300	0.000	0.000	0.000	0.000
18	A	16	LEU	0	0.020	0.011	16.176	-0.331	-0.331	0.000	0.000	0.000	0.000
19	A	17	MET	0	-0.054	-0.005	15.498	-1.257	-1.257	0.000	0.000	0.000	0.000
20	A	18	GLN	0	-0.016	-0.016	16.012	-0.892	-0.892	0.000	0.000	0.000	0.000
21	A	19	ARG	1	0.703	0.801	17.443	15.775	15.775	0.000	0.000	0.000	0.000
22	A	20	MET	0	-0.008	-0.008	10.925	-0.101	-0.101	0.000	0.000	0.000	0.000
23	A	21	GLN	0	-0.062	-0.040	12.263	-1.355	-1.355	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.868	-0.915	14.248	-15.313	-15.313	0.000	0.000	0.000	0.000
25	A	23	GLU	-1	-0.845	-0.902	13.536	-17.828	-17.828	0.000	0.000	0.000	0.000
26	A	24	GLY	0	0.043	0.030	10.458	-1.081	-1.081	0.000	0.000	0.000	0.000
27	A	25	ASP	-1	-0.778	-0.856	8.261	-27.914	-27.914	0.000	0.000	0.000	0.000
28	A	26	PHE	0	0.010	-0.024	7.081	-3.624	-3.624	0.000	0.000	0.000	0.000
29	A	27	ASP	-1	-0.890	-0.933	5.950	-35.270	-35.270	0.000	0.000	0.000	0.000
33	A	31	PRO	0	-0.057	-0.010	6.920	3.139	3.139	0.000	0.000	0.000	0.000
34	A	32	VAL	0	0.055	0.021	10.068	1.793	1.793	0.000	0.000	0.000	0.000
35	A	33	PHE	0	0.045	0.002	12.916	1.267	1.267	0.000	0.000	0.000	0.000
36	A	34	PHE	0	0.038	0.025	15.640	0.782	0.782	0.000	0.000	0.000	0.000
37	A	35	SER	0	-0.042	-0.033	19.583	0.508	0.508	0.000	0.000	0.000	0.000
38	A	36	THR	0	0.033	0.015	23.205	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	37	SER	0	-0.019	-0.003	26.654	0.337	0.337	0.000	0.000	0.000	0.000
40	A	38	ASN	0	-0.014	-0.007	25.873	0.317	0.317	0.000	0.000	0.000	0.000
41	A	39	ALA	0	0.051	0.031	23.817	-0.557	-0.557	0.000	0.000	0.000	0.000
42	A	40	GLY	0	0.007	0.002	23.134	0.485	0.485	0.000	0.000	0.000	0.000
43	A	41	GLY	0	0.015	0.018	24.163	0.107	0.107	0.000	0.000	0.000	0.000
44	A	42	LYS	1	0.877	0.924	20.699	13.915	13.915	0.000	0.000	0.000	0.000
45	A	43	ALA	0	0.026	0.027	16.550	0.372	0.372	0.000	0.000	0.000	0.000
46	A	44	PRO	0	-0.024	-0.008	16.152	0.796	0.796	0.000	0.000	0.000	0.000
47	A	45	SER	0	-0.017	-0.023	16.333	-0.798	-0.798	0.000	0.000	0.000	0.000
48	A	46	PHE	0	0.034	0.022	12.878	0.111	0.111	0.000	0.000	0.000	0.000
49	A	47	ALA	0	-0.042	-0.010	11.670	-1.899	-1.899	0.000	0.000	0.000	0.000
51	A	49	ASN	0	-0.060	-0.046	8.532	4.203	4.203	0.000	0.000	0.000	0.000
52	A	50	GLU	-1	-0.834	-0.903	11.490	-18.759	-18.759	0.000	0.000	0.000	0.000
53	A	51	THR	0	-0.040	-0.022	13.504	1.256	1.256	0.000	0.000	0.000	0.000
54	A	52	THR	0	-0.040	-0.016	16.211	1.488	1.488	0.000	0.000	0.000	0.000
55	A	53	LEU	0	-0.074	-0.024	18.031	-0.683	-0.683	0.000	0.000	0.000	0.000
56	A	54	LYS	1	0.896	0.944	16.119	19.789	19.789	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.782	-0.891	20.336	-12.035	-12.035	0.000	0.000	0.000	0.000
58	A	56	ALA	0	-0.037	-0.027	22.055	-0.396	-0.396	0.000	0.000	0.000	0.000
59	A	57	THR	0	-0.041	-0.030	23.122	0.023	0.023	0.000	0.000	0.000	0.000
60	A	58	SER	0	-0.006	0.013	22.752	0.375	0.375	0.000	0.000	0.000	0.000
61	A	59	ILE	0	0.013	-0.007	22.035	-0.697	-0.697	0.000	0.000	0.000	0.000
62	A	60	ASP	-1	-0.873	-0.939	21.443	-13.909	-13.909	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.893	-0.951	18.923	-16.273	-16.273	0.000	0.000	0.000	0.000
64	A	62	LEU	0	-0.005	-0.010	17.298	-1.226	-1.226	0.000	0.000	0.000	0.000
65	A	63	LYS	1	0.882	0.936	16.803	13.085	13.085	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.837	0.922	14.791	16.662	16.662	0.000	0.000	0.000	0.000
67	A	65	CYS	0	-0.062	-0.007	12.264	-1.888	-1.888	0.000	0.000	0.000	0.000
68	A	66	ASP	-1	-0.800	-0.883	9.136	-30.149	-30.149	0.000	0.000	0.000	0.000
69	A	67	VAL	0	-0.012	-0.016	9.958	1.595	1.595	0.000	0.000	0.000	0.000
70	A	68	ILE	0	-0.031	-0.004	12.274	-0.476	-0.476	0.000	0.000	0.000	0.000
71	A	69	ILE	0	0.018	0.012	12.175	0.646	0.646	0.000	0.000	0.000	0.000
72	A	70	THR	0	-0.029	-0.003	16.219	0.280	0.280	0.000	0.000	0.000	0.000
73	A	71	CYS	0	-0.036	-0.022	19.862	0.321	0.321	0.000	0.000	0.000	0.000
74	A	72	GLN	0	-0.034	-0.020	22.419	0.195	0.195	0.000	0.000	0.000	0.000
75	A	73	GLY	0	0.024	0.015	24.680	0.501	0.501	0.000	0.000	0.000	0.000
76	A	74	GLY	0	0.040	0.000	27.052	-0.178	-0.178	0.000	0.000	0.000	0.000
77	A	75	ASP	-1	-0.896	-0.947	28.913	-9.603	-9.603	0.000	0.000	0.000	0.000
78	A	76	TYR	0	-0.045	-0.042	22.108	-0.137	-0.137	0.000	0.000	0.000	0.000
79	A	77	THR	0	-0.015	-0.032	24.294	-0.180	-0.180	0.000	0.000	0.000	0.000
80	A	78	ASN	0	-0.026	-0.029	26.018	-0.228	-0.228	0.000	0.000	0.000	0.000
81	A	79	ASP	-1	-0.854	-0.895	28.670	-10.497	-10.497	0.000	0.000	0.000	0.000
82	A	80	VAL	0	-0.011	-0.018	23.168	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	81	PHE	0	-0.003	0.018	21.799	-0.233	-0.233	0.000	0.000	0.000	0.000
84	A	82	PRO	0	-0.001	-0.007	24.704	-0.158	-0.158	0.000	0.000	0.000	0.000
85	A	83	LYS	1	0.863	0.923	26.795	10.562	10.562	0.000	0.000	0.000	0.000
86	A	84	LEU	0	0.011	0.012	19.260	0.030	0.030	0.000	0.000	0.000	0.000
87	A	85	ARG	1	0.775	0.873	18.778	14.873	14.873	0.000	0.000	0.000	0.000
88	A	86	ALA	0	-0.002	0.004	24.287	0.017	0.017	0.000	0.000	0.000	0.000
89	A	87	ALA	0	-0.038	-0.007	24.242	0.167	0.167	0.000	0.000	0.000	0.000
90	A	88	GLY	0	0.017	0.006	23.727	-0.314	-0.314	0.000	0.000	0.000	0.000
91	A	89	TRP	0	-0.046	-0.025	15.321	0.169	0.169	0.000	0.000	0.000	0.000
92	A	90	ASN	0	0.030	0.004	18.477	0.496	0.496	0.000	0.000	0.000	0.000
93	A	91	GLY	0	0.061	0.041	14.826	-0.607	-0.607	0.000	0.000	0.000	0.000
94	A	92	TYR	0	0.019	0.012	12.969	1.253	1.253	0.000	0.000	0.000	0.000
95	A	93	TRP	0	-0.043	-0.036	15.321	-0.802	-0.802	0.000	0.000	0.000	0.000
96	A	94	ILE	0	0.012	0.017	13.806	0.691	0.691	0.000	0.000	0.000	0.000
97	A	95	ASP	-1	-0.733	-0.852	17.861	-13.128	-13.128	0.000	0.000	0.000	0.000
98	A	96	ALA	0	0.057	0.029	21.134	0.179	0.179	0.000	0.000	0.000	0.000
99	A	97	ALA	0	-0.057	-0.017	23.668	0.624	0.624	0.000	0.000	0.000	0.000
100	A	98	SER	0	0.029	-0.009	26.573	-0.176	-0.176	0.000	0.000	0.000	0.000
101	A	99	SER	0	-0.040	-0.018	27.828	0.110	0.110	0.000	0.000	0.000	0.000
102	A	100	LEU	0	0.024	0.001	23.770	0.291	0.291	0.000	0.000	0.000	0.000
103	A	101	ARG	1	0.771	0.896	26.795	10.979	10.979	0.000	0.000	0.000	0.000
104	A	102	MET	0	0.003	-0.001	27.881	-0.105	-0.105	0.000	0.000	0.000	0.000
105	A	103	LYS	1	0.936	0.987	27.662	10.260	10.260	0.000	0.000	0.000	0.000
106	A	104	ASP	-1	-0.875	-0.947	28.392	-9.910	-9.910	0.000	0.000	0.000	0.000
107	A	105	ASP	-1	-0.908	-0.948	25.412	-11.992	-11.992	0.000	0.000	0.000	0.000
108	A	106	ALA	0	-0.033	-0.023	23.774	-0.703	-0.703	0.000	0.000	0.000	0.000
109	A	107	VAL	0	0.007	0.007	22.157	0.542	0.542	0.000	0.000	0.000	0.000
110	A	108	ILE	0	-0.012	0.005	23.373	-0.303	-0.303	0.000	0.000	0.000	0.000
111	A	109	ILE	0	-0.043	-0.023	18.999	0.099	0.099	0.000	0.000	0.000	0.000
112	A	110	LEU	0	-0.001	-0.013	22.616	0.142	0.142	0.000	0.000	0.000	0.000
113	A	111	ASP	-1	-0.725	-0.824	19.414	-15.206	-15.206	0.000	0.000	0.000	0.000
114	A	112	PRO	0	-0.039	-0.017	21.608	0.245	0.245	0.000	0.000	0.000	0.000
115	A	113	VAL	0	-0.072	-0.039	23.930	0.569	0.569	0.000	0.000	0.000	0.000
116	A	114	ASN	0	0.011	-0.017	23.774	-0.176	-0.176	0.000	0.000	0.000	0.000
117	A	115	LEU	0	0.049	0.023	18.120	-0.260	-0.260	0.000	0.000	0.000	0.000
118	A	116	ASN	0	0.000	0.006	21.351	-0.557	-0.557	0.000	0.000	0.000	0.000
119	A	117	VAL	0	0.049	0.035	23.468	-0.222	-0.222	0.000	0.000	0.000	0.000
120	A	118	ILE	0	-0.028	-0.009	18.254	-0.185	-0.185	0.000	0.000	0.000	0.000
121	A	119	LYS	1	0.970	0.980	16.984	16.418	16.418	0.000	0.000	0.000	0.000
122	A	120	ASP	-1	-0.875	-0.937	20.109	-12.565	-12.565	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.000	0.005	21.902	0.112	0.112	0.000	0.000	0.000	0.000
124	A	122	LEU	0	-0.030	-0.012	15.579	-0.056	-0.056	0.000	0.000	0.000	0.000
125	A	123	VAL	0	-0.030	-0.005	19.088	-0.324	-0.324	0.000	0.000	0.000	0.000
126	A	124	ASN	0	-0.101	-0.055	20.760	0.384	0.384	0.000	0.000	0.000	0.000
127	A	125	GLY	0	0.003	0.009	20.028	0.366	0.366	0.000	0.000	0.000	0.000
128	A	126	THR	0	-0.029	-0.018	20.733	0.053	0.053	0.000	0.000	0.000	0.000
129	A	127	LYS	1	0.866	0.939	16.347	17.006	17.006	0.000	0.000	0.000	0.000
130	A	128	ASN	0	-0.004	0.007	18.693	-1.189	-1.189	0.000	0.000	0.000	0.000
131	A	129	PHE	0	0.018	-0.005	17.852	0.400	0.400	0.000	0.000	0.000	0.000
132	A	130	ILE	0	-0.012	-0.007	19.789	-0.415	-0.415	0.000	0.000	0.000	0.000
133	A	131	GLY	0	0.039	0.021	22.377	0.233	0.233	0.000	0.000	0.000	0.000
134	A	132	GLY	0	0.052	0.020	23.369	0.418	0.418	0.000	0.000	0.000	0.000
135	A	133	ASN	0	-0.045	-0.045	26.947	-0.235	-0.235	0.000	0.000	0.000	0.000
136	A	134	CYS	0	-0.029	0.019	29.260	0.115	0.115	0.000	0.000	0.000	0.000
137	A	135	THR	0	0.034	0.011	30.227	-0.124	-0.124	0.000	0.000	0.000	0.000
138	A	136	VAL	0	0.040	0.037	30.528	0.066	0.066	0.000	0.000	0.000	0.000
139	A	137	SER	0	0.023	0.002	26.842	-0.107	-0.107	0.000	0.000	0.000	0.000
140	A	138	LEU	0	-0.047	-0.019	28.557	-0.082	-0.082	0.000	0.000	0.000	0.000
141	A	139	MET	0	-0.005	0.019	30.669	0.078	0.078	0.000	0.000	0.000	0.000
142	A	140	LEU	0	0.045	0.006	29.934	0.102	0.102	0.000	0.000	0.000	0.000
143	A	141	MET	0	-0.023	-0.001	25.121	-0.146	-0.146	0.000	0.000	0.000	0.000
144	A	142	ALA	0	-0.023	0.005	29.331	0.036	0.036	0.000	0.000	0.000	0.000
145	A	143	LEU	0	0.023	-0.021	32.897	0.226	0.226	0.000	0.000	0.000	0.000
146	A	144	GLY	0	0.029	0.018	31.022	0.169	0.169	0.000	0.000	0.000	0.000
147	A	145	GLY	0	0.024	0.015	32.107	-0.032	-0.032	0.000	0.000	0.000	0.000
148	A	146	LEU	0	0.010	-0.002	33.690	0.120	0.120	0.000	0.000	0.000	0.000
149	A	147	PHE	0	-0.006	-0.018	33.815	0.203	0.203	0.000	0.000	0.000	0.000
150	A	148	ARG	1	0.862	0.940	28.180	10.813	10.813	0.000	0.000	0.000	0.000
151	A	149	GLU	-1	-0.908	-0.953	33.531	-8.811	-8.811	0.000	0.000	0.000	0.000
152	A	150	ASN	0	-0.068	-0.036	36.058	0.240	0.240	0.000	0.000	0.000	0.000
153	A	151	LEU	0	0.025	0.014	38.541	0.260	0.260	0.000	0.000	0.000	0.000
154	A	152	VAL	0	-0.044	-0.013	38.581	0.233	0.233	0.000	0.000	0.000	0.000
155	A	153	ASP	-1	-0.895	-0.952	41.203	-6.893	-6.893	0.000	0.000	0.000	0.000
156	A	154	TRP	0	0.040	0.011	42.683	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	155	MET	0	-0.041	-0.022	37.825	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	156	THR	0	0.004	0.007	42.612	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	157	ALA	0	0.007	-0.012	40.067	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	158	MET	0	0.008	0.014	42.123	0.057	0.057	0.000	0.000	0.000	0.000
161	A	159	THR	0	-0.025	-0.035	38.463	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	160	TYR	0	0.014	0.008	39.774	0.231	0.231	0.000	0.000	0.000	0.000
163	A	161	GLN	0	-0.011	-0.017	35.702	-0.044	-0.044	0.000	0.000	0.000	0.000
164	A	162	ALA	0	0.025	0.016	35.101	0.195	0.195	0.000	0.000	0.000	0.000
165	A	163	ALA	0	0.034	0.009	36.505	-0.085	-0.085	0.000	0.000	0.000	0.000
166	A	164	SER	0	0.001	-0.049	31.286	0.029	0.029	0.000	0.000	0.000	0.000
167	A	165	GLY	0	-0.023	-0.013	31.927	-0.213	-0.213	0.000	0.000	0.000	0.000
168	A	166	ALA	0	-0.088	-0.018	32.994	0.048	0.048	0.000	0.000	0.000	0.000
169	A	167	GLY	0	0.091	0.037	32.566	-0.109	-0.109	0.000	0.000	0.000	0.000
170	A	168	ALA	0	0.022	-0.013	31.381	0.184	0.184	0.000	0.000	0.000	0.000
171	A	169	GLN	0	0.008	0.002	33.414	0.286	0.286	0.000	0.000	0.000	0.000
172	A	170	ASN	0	0.032	0.031	36.725	0.061	0.061	0.000	0.000	0.000	0.000
173	A	171	MET	0	-0.041	-0.003	32.061	0.053	0.053	0.000	0.000	0.000	0.000
174	A	172	ARG	1	0.929	0.967	35.241	8.719	8.719	0.000	0.000	0.000	0.000
175	A	173	GLU	-1	-0.737	-0.851	38.814	-7.100	-7.100	0.000	0.000	0.000	0.000
176	A	174	LEU	0	0.019	0.024	39.475	0.179	0.179	0.000	0.000	0.000	0.000
177	A	175	LEU	0	0.005	-0.013	37.859	0.151	0.151	0.000	0.000	0.000	0.000
178	A	176	ALA	0	0.005	0.012	42.159	0.163	0.163	0.000	0.000	0.000	0.000
179	A	177	GLN	0	0.027	0.020	44.722	0.192	0.192	0.000	0.000	0.000	0.000
180	A	178	MET	0	-0.023	-0.024	42.493	0.126	0.126	0.000	0.000	0.000	0.000
181	A	179	GLY	0	-0.007	0.003	46.209	0.133	0.133	0.000	0.000	0.000	0.000
182	A	180	THR	0	-0.015	-0.021	47.885	0.159	0.159	0.000	0.000	0.000	0.000
183	A	181	LEU	0	-0.031	-0.013	49.737	0.143	0.143	0.000	0.000	0.000	0.000
184	A	182	ASN	0	-0.035	-0.016	50.034	0.127	0.127	0.000	0.000	0.000	0.000
185	A	183	GLY	0	0.036	0.008	51.838	0.110	0.110	0.000	0.000	0.000	0.000
186	A	184	ALA	0	-0.032	-0.009	53.584	0.113	0.113	0.000	0.000	0.000	0.000
187	A	185	VAL	0	-0.026	-0.016	55.271	0.136	0.136	0.000	0.000	0.000	0.000
188	A	186	ALA	0	0.002	0.013	54.334	0.046	0.046	0.000	0.000	0.000	0.000
189	A	187	ALA	0	-0.011	-0.006	56.066	0.011	0.011	0.000	0.000	0.000	0.000
190	A	188	GLN	0	0.039	0.009	59.643	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	189	LEU	0	-0.035	-0.016	53.807	0.013	0.013	0.000	0.000	0.000	0.000
192	A	190	ALA	0	-0.037	-0.008	57.669	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	191	ASP	-1	-0.854	-0.923	58.969	-4.861	-4.861	0.000	0.000	0.000	0.000
194	A	192	PRO	0	-0.041	-0.029	61.657	0.007	0.007	0.000	0.000	0.000	0.000
195	A	193	ALA	0	-0.035	-0.007	63.344	0.037	0.037	0.000	0.000	0.000	0.000
196	A	194	SER	0	-0.036	-0.009	62.604	0.052	0.052	0.000	0.000	0.000	0.000
197	A	195	ALA	0	0.009	0.000	64.728	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	196	ILE	0	0.075	0.027	59.113	-0.043	-0.043	0.000	0.000	0.000	0.000
199	A	197	LEU	0	0.015	-0.004	61.877	-0.056	-0.056	0.000	0.000	0.000	0.000
200	A	198	ASP	-1	-0.911	-0.956	64.098	-4.949	-4.949	0.000	0.000	0.000	0.000
201	A	199	ILE	0	0.016	0.006	57.887	-0.055	-0.055	0.000	0.000	0.000	0.000
202	A	200	ASP	-1	-0.922	-0.959	58.736	-5.419	-5.419	0.000	0.000	0.000	0.000
203	A	201	ARG	1	0.950	0.989	59.239	4.834	4.834	0.000	0.000	0.000	0.000
204	A	202	ARG	1	0.845	0.917	59.204	5.089	5.089	0.000	0.000	0.000	0.000
205	A	203	VAL	0	0.015	0.011	53.883	-0.075	-0.075	0.000	0.000	0.000	0.000
206	A	204	LEU	0	0.022	0.006	55.631	-0.088	-0.088	0.000	0.000	0.000	0.000
207	A	205	ALA	0	-0.024	-0.020	57.555	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	206	ALA	0	-0.014	-0.005	54.495	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	207	MET	0	-0.048	-0.027	51.501	-0.063	-0.063	0.000	0.000	0.000	0.000
210	A	208	ASN	0	-0.067	-0.039	53.253	-0.144	-0.144	0.000	0.000	0.000	0.000
211	A	209	GLY	0	0.027	0.023	55.528	0.094	0.094	0.000	0.000	0.000	0.000
212	A	210	ASP	-1	-0.954	-0.983	54.350	-5.894	-5.894	0.000	0.000	0.000	0.000
213	A	211	ALA	0	-0.007	-0.004	53.044	-0.097	-0.097	0.000	0.000	0.000	0.000
214	A	212	MET	0	-0.037	0.018	48.963	-0.157	-0.157	0.000	0.000	0.000	0.000
215	A	213	PRO	0	-0.023	-0.006	45.656	-0.039	-0.039	0.000	0.000	0.000	0.000
216	A	214	THR	0	0.025	-0.001	46.559	-0.097	-0.097	0.000	0.000	0.000	0.000
217	A	215	SER	0	-0.045	-0.013	44.216	-0.036	-0.036	0.000	0.000	0.000	0.000
218	A	216	GLN	0	-0.096	-0.067	39.574	-0.287	-0.287	0.000	0.000	0.000	0.000
219	A	217	PHE	0	-0.021	-0.029	39.825	-0.226	-0.226	0.000	0.000	0.000	0.000
220	A	218	GLY	0	-0.005	0.020	43.769	0.041	0.041	0.000	0.000	0.000	0.000
221	A	219	VAL	0	-0.004	-0.008	46.951	0.177	0.177	0.000	0.000	0.000	0.000
222	A	220	PRO	0	0.018	-0.001	47.138	-0.179	-0.179	0.000	0.000	0.000	0.000
223	A	221	LEU	0	-0.046	-0.012	41.560	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	222	ALA	0	-0.005	-0.017	45.833	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	223	GLY	0	-0.012	-0.010	46.709	0.126	0.126	0.000	0.000	0.000	0.000
226	A	224	SER	0	-0.014	0.005	47.975	0.176	0.176	0.000	0.000	0.000	0.000
227	A	225	LEU	0	-0.044	-0.027	46.138	-0.155	-0.155	0.000	0.000	0.000	0.000
228	A	226	ILE	0	0.031	0.018	43.978	0.112	0.112	0.000	0.000	0.000	0.000
229	A	227	PRO	0	-0.045	-0.013	44.642	-0.191	-0.191	0.000	0.000	0.000	0.000
230	A	228	TRP	0	0.062	0.026	43.641	0.101	0.101	0.000	0.000	0.000	0.000
231	A	229	ILE	0	-0.056	-0.022	37.756	-0.127	-0.127	0.000	0.000	0.000	0.000
232	A	230	ASP	-1	-0.753	-0.835	36.556	-8.628	-8.628	0.000	0.000	0.000	0.000
233	A	231	LYS	1	0.880	0.913	39.459	7.512	7.512	0.000	0.000	0.000	0.000
234	A	232	ASP	-1	-0.799	-0.890	41.570	-6.733	-6.733	0.000	0.000	0.000	0.000
235	A	233	LEU	0	-0.055	-0.032	40.777	-0.088	-0.088	0.000	0.000	0.000	0.000
236	A	234	GLY	0	-0.027	-0.004	44.830	0.038	0.038	0.000	0.000	0.000	0.000
237	A	235	ASN	0	-0.024	-0.029	45.814	0.102	0.102	0.000	0.000	0.000	0.000
238	A	236	GLY	0	0.016	0.011	49.226	0.060	0.060	0.000	0.000	0.000	0.000
239	A	237	MET	0	-0.014	0.025	43.095	-0.085	-0.085	0.000	0.000	0.000	0.000
240	A	238	SER	0	-0.002	-0.024	42.095	-0.104	-0.104	0.000	0.000	0.000	0.000
241	A	239	ARG	1	0.843	0.871	36.864	8.388	8.388	0.000	0.000	0.000	0.000
242	A	240	GLU	-1	-0.817	-0.899	35.217	-9.259	-9.259	0.000	0.000	0.000	0.000
243	A	241	GLU	-1	-0.737	-0.852	37.427	-7.427	-7.427	0.000	0.000	0.000	0.000
244	A	242	TRP	0	0.039	0.018	34.956	-0.212	-0.212	0.000	0.000	0.000	0.000
245	A	243	LYS	1	0.764	0.872	33.088	8.949	8.949	0.000	0.000	0.000	0.000
246	A	244	GLY	0	0.024	0.021	34.740	-0.222	-0.222	0.000	0.000	0.000	0.000
247	A	245	GLY	0	0.088	0.049	36.217	-0.119	-0.119	0.000	0.000	0.000	0.000
248	A	246	ALA	0	-0.042	-0.021	35.524	-0.126	-0.126	0.000	0.000	0.000	0.000
249	A	247	GLU	-1	-0.746	-0.880	29.973	-10.467	-10.467	0.000	0.000	0.000	0.000
250	A	248	THR	0	-0.020	-0.021	31.263	-0.351	-0.351	0.000	0.000	0.000	0.000
251	A	249	ASN	0	-0.005	-0.011	32.385	-0.126	-0.126	0.000	0.000	0.000	0.000
252	A	250	LYS	1	0.876	0.948	27.898	10.727	10.727	0.000	0.000	0.000	0.000
253	A	251	ILE	0	-0.034	-0.015	26.913	-0.294	-0.294	0.000	0.000	0.000	0.000
254	A	252	LEU	0	-0.021	-0.022	28.026	-0.294	-0.294	0.000	0.000	0.000	0.000
255	A	253	GLY	0	-0.001	0.015	30.028	0.072	0.072	0.000	0.000	0.000	0.000
256	A	254	LYS	1	0.864	0.947	30.697	8.879	8.879	0.000	0.000	0.000	0.000
257	A	255	PRO	0	-0.001	-0.002	34.314	-0.145	-0.145	0.000	0.000	0.000	0.000
258	A	256	ALA	0	0.038	0.018	36.297	-0.037	-0.037	0.000	0.000	0.000	0.000
259	A	257	MET	0	-0.035	-0.007	37.230	0.153	0.153	0.000	0.000	0.000	0.000
260	A	258	GLY	0	-0.003	0.004	39.356	0.075	0.075	0.000	0.000	0.000	0.000
261	A	259	GLU	-1	-0.907	-0.941	40.117	-7.253	-7.253	0.000	0.000	0.000	0.000
262	A	260	PRO	0	-0.006	-0.007	42.244	-0.034	-0.034	0.000	0.000	0.000	0.000
263	A	261	GLY	0	0.000	-0.002	40.848	-0.135	-0.135	0.000	0.000	0.000	0.000
264	A	262	SER	0	-0.082	-0.028	38.583	-0.192	-0.192	0.000	0.000	0.000	0.000
265	A	263	VAL	0	-0.020	-0.026	37.172	0.170	0.170	0.000	0.000	0.000	0.000
266	A	264	PRO	0	0.002	-0.007	39.345	-0.145	-0.145	0.000	0.000	0.000	0.000
267	A	265	VAL	0	-0.017	-0.015	37.388	0.009	0.009	0.000	0.000	0.000	0.000
268	A	266	ASP	-1	-0.847	-0.918	40.295	-7.240	-7.240	0.000	0.000	0.000	0.000
269	A	267	GLY	0	-0.033	-0.030	42.482	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	268	LEU	0	-0.002	0.006	43.883	0.063	0.063	0.000	0.000	0.000	0.000
271	A	269	CYS	0	-0.059	-0.032	38.789	-0.140	-0.140	0.000	0.000	0.000	0.000
272	A	270	VAL	0	0.004	0.012	41.813	0.111	0.111	0.000	0.000	0.000	0.000
273	A	271	ARG	1	0.845	0.936	36.055	8.106	8.106	0.000	0.000	0.000	0.000
274	A	272	ILE	0	0.072	0.010	40.894	0.230	0.230	0.000	0.000	0.000	0.000
275	A	273	GLY	0	0.059	0.033	41.307	-0.178	-0.178	0.000	0.000	0.000	0.000
276	A	274	ALA	0	-0.014	-0.013	38.349	0.008	0.008	0.000	0.000	0.000	0.000
277	A	275	MET	0	0.031	0.010	34.877	-0.068	-0.068	0.000	0.000	0.000	0.000
278	A	276	ARG	1	0.877	0.899	26.148	11.007	11.007	0.000	0.000	0.000	0.000
279	A	277	CYS	0	-0.030	0.021	31.728	-0.366	-0.366	0.000	0.000	0.000	0.000
280	A	278	HIS	0	0.008	0.011	33.489	0.375	0.375	0.000	0.000	0.000	0.000
281	A	279	SER	0	-0.004	-0.004	35.311	-0.133	-0.133	0.000	0.000	0.000	0.000
282	A	280	GLN	0	-0.057	-0.041	34.650	0.176	0.176	0.000	0.000	0.000	0.000
283	A	281	ALA	0	-0.006	0.005	39.609	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	282	LEU	0	-0.005	0.002	38.132	0.002	0.002	0.000	0.000	0.000	0.000
285	A	283	THR	0	-0.020	-0.010	42.822	0.171	0.171	0.000	0.000	0.000	0.000
286	A	284	ILE	0	-0.008	-0.003	40.400	-0.082	-0.082	0.000	0.000	0.000	0.000
287	A	285	LYS	1	0.860	0.954	44.211	6.565	6.565	0.000	0.000	0.000	0.000
288	A	286	LEU	0	0.009	-0.004	42.593	-0.200	-0.200	0.000	0.000	0.000	0.000
289	A	287	LYS	1	0.860	0.913	42.499	7.437	7.437	0.000	0.000	0.000	0.000
290	A	288	LYS	1	0.986	1.003	44.644	7.112	7.112	0.000	0.000	0.000	0.000
291	A	289	ASP	-1	-0.895	-0.955	47.628	-6.365	-6.365	0.000	0.000	0.000	0.000
292	A	290	VAL	0	0.000	0.013	43.123	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	291	PRO	0	0.041	0.016	46.079	0.054	0.054	0.000	0.000	0.000	0.000
294	A	292	LEU	0	0.002	-0.007	45.063	-0.144	-0.144	0.000	0.000	0.000	0.000
295	A	293	ASP	-1	-0.879	-0.935	43.671	-7.094	-7.094	0.000	0.000	0.000	0.000
296	A	294	GLU	-1	-0.920	-0.957	41.957	-7.444	-7.444	0.000	0.000	0.000	0.000
297	A	295	ILE	0	-0.013	-0.014	40.385	-0.220	-0.220	0.000	0.000	0.000	0.000
298	A	296	ASN	0	-0.009	-0.020	39.187	-0.296	-0.296	0.000	0.000	0.000	0.000
299	A	297	GLY	0	0.030	0.022	37.915	-0.226	-0.226	0.000	0.000	0.000	0.000
300	A	298	ILE	0	0.007	0.011	35.933	-0.299	-0.299	0.000	0.000	0.000	0.000
301	A	299	LEU	0	-0.064	-0.028	34.572	-0.279	-0.279	0.000	0.000	0.000	0.000
302	A	300	ALA	0	-0.015	-0.019	33.367	-0.296	-0.296	0.000	0.000	0.000	0.000
303	A	301	SER	0	-0.029	-0.014	31.963	-0.247	-0.247	0.000	0.000	0.000	0.000
304	A	302	ALA	0	-0.052	-0.008	30.569	-0.262	-0.262	0.000	0.000	0.000	0.000
305	A	303	ASN	0	-0.023	-0.035	25.838	-0.512	-0.512	0.000	0.000	0.000	0.000
306	A	304	ASP	-1	-0.851	-0.920	23.223	-12.619	-12.619	0.000	0.000	0.000	0.000
307	A	305	TRP	0	0.001	-0.005	21.100	-0.034	-0.034	0.000	0.000	0.000	0.000
308	A	306	VAL	0	-0.033	0.005	27.325	0.301	0.301	0.000	0.000	0.000	0.000
309	A	307	LYS	1	0.894	0.947	30.806	9.479	9.479	0.000	0.000	0.000	0.000
310	A	308	VAL	0	0.043	0.017	33.700	0.179	0.179	0.000	0.000	0.000	0.000
311	A	309	VAL	0	-0.047	-0.023	37.137	0.050	0.050	0.000	0.000	0.000	0.000
312	A	310	PRO	0	0.037	0.017	39.677	0.113	0.113	0.000	0.000	0.000	0.000
313	A	311	ASN	0	-0.037	-0.008	43.226	0.056	0.056	0.000	0.000	0.000	0.000
314	A	312	GLU	-1	-0.887	-0.948	45.799	-6.670	-6.670	0.000	0.000	0.000	0.000
315	A	313	ARG	1	0.923	0.958	46.563	5.954	5.954	0.000	0.000	0.000	0.000
316	A	314	GLU	-1	-0.811	-0.896	45.524	-7.034	-7.034	0.000	0.000	0.000	0.000
317	A	315	ALA	0	0.043	0.023	42.670	-0.130	-0.130	0.000	0.000	0.000	0.000
318	A	316	SER	0	-0.029	-0.038	42.159	-0.211	-0.211	0.000	0.000	0.000	0.000
319	A	317	MET	0	-0.043	-0.028	42.908	-0.022	-0.022	0.000	0.000	0.000	0.000
320	A	318	ARG	1	0.816	0.906	40.562	7.439	7.439	0.000	0.000	0.000	0.000
321	A	319	ASP	-1	-0.800	-0.907	37.856	-8.348	-8.348	0.000	0.000	0.000	0.000
322	A	320	LEU	0	-0.049	-0.015	37.328	-0.259	-0.259	0.000	0.000	0.000	0.000
323	A	321	SER	0	0.061	0.026	38.275	0.068	0.068	0.000	0.000	0.000	0.000
324	A	322	PRO	0	0.054	0.002	36.184	-0.211	-0.211	0.000	0.000	0.000	0.000
325	A	323	ALA	0	-0.010	0.009	35.644	-0.232	-0.232	0.000	0.000	0.000	0.000
326	A	324	LYS	1	0.844	0.944	34.725	8.542	8.542	0.000	0.000	0.000	0.000
327	A	325	VAL	0	0.005	0.011	31.346	-0.226	-0.226	0.000	0.000	0.000	0.000
328	A	326	THR	0	-0.012	-0.031	30.780	-0.405	-0.405	0.000	0.000	0.000	0.000
329	A	327	GLY	0	-0.031	-0.014	27.745	0.042	0.042	0.000	0.000	0.000	0.000
330	A	328	THR	0	-0.043	-0.022	26.707	-0.398	-0.398	0.000	0.000	0.000	0.000
331	A	329	LEU	0	0.026	0.006	21.339	0.128	0.128	0.000	0.000	0.000	0.000
332	A	330	SER	0	-0.018	-0.001	25.744	0.104	0.104	0.000	0.000	0.000	0.000
333	A	331	VAL	0	0.011	-0.003	28.395	0.200	0.200	0.000	0.000	0.000	0.000
334	A	332	PRO	0	-0.064	-0.014	31.136	0.117	0.117	0.000	0.000	0.000	0.000
335	A	333	VAL	0	0.073	0.037	34.716	0.087	0.087	0.000	0.000	0.000	0.000
336	A	334	GLY	0	0.072	0.031	37.071	0.031	0.031	0.000	0.000	0.000	0.000
337	A	335	ARG	1	0.833	0.906	40.759	6.851	6.851	0.000	0.000	0.000	0.000
338	A	336	LEU	0	0.057	0.049	39.503	0.154	0.154	0.000	0.000	0.000	0.000
339	A	337	ARG	1	0.944	0.976	44.069	6.443	6.443	0.000	0.000	0.000	0.000
340	A	338	LYS	1	0.863	0.940	47.229	6.495	6.495	0.000	0.000	0.000	0.000
341	A	339	LEU	0	-0.032	-0.017	48.314	0.079	0.079	0.000	0.000	0.000	0.000
342	A	340	ALA	0	0.006	-0.009	51.802	0.045	0.045	0.000	0.000	0.000	0.000
343	A	341	MET	0	-0.010	0.006	51.194	0.106	0.106	0.000	0.000	0.000	0.000
344	A	342	GLY	0	0.038	0.025	54.289	0.051	0.051	0.000	0.000	0.000	0.000
345	A	343	GLY	0	0.008	0.003	51.533	-0.110	-0.110	0.000	0.000	0.000	0.000
346	A	344	GLU	-1	-0.852	-0.917	48.999	-6.385	-6.385	0.000	0.000	0.000	0.000
347	A	345	TYR	0	-0.020	-0.005	48.102	-0.157	-0.157	0.000	0.000	0.000	0.000
348	A	346	LEU	0	-0.002	-0.002	42.175	0.082	0.082	0.000	0.000	0.000	0.000
349	A	347	SER	0	-0.024	-0.007	45.440	0.003	0.003	0.000	0.000	0.000	0.000
350	A	348	ALA	0	0.019	0.002	40.336	-0.062	-0.062	0.000	0.000	0.000	0.000
351	A	349	PHE	0	-0.020	-0.014	40.571	0.092	0.092	0.000	0.000	0.000	0.000
352	A	350	THR	0	-0.016	-0.016	35.284	-0.166	-0.166	0.000	0.000	0.000	0.000
353	A	351	VAL	0	0.002	-0.009	34.854	0.156	0.156	0.000	0.000	0.000	0.000
354	A	352	GLY	0	0.081	0.030	31.578	-0.199	-0.199	0.000	0.000	0.000	0.000
355	A	353	ASP	-1	-0.709	-0.832	27.735	-10.833	-10.833	0.000	0.000	0.000	0.000
356	A	354	GLN	0	0.039	0.019	28.361	-0.173	-0.173	0.000	0.000	0.000	0.000
357	A	355	LEU	0	-0.034	-0.024	25.952	-0.183	-0.183	0.000	0.000	0.000	0.000
358	A	356	LEU	0	0.036	0.025	22.508	-0.533	-0.533	0.000	0.000	0.000	0.000
359	A	357	TRP	0	0.022	-0.004	21.451	-0.388	-0.388	0.000	0.000	0.000	0.000
360	A	358	GLY	0	-0.057	-0.018	25.140	0.063	0.063	0.000	0.000	0.000	0.000
361	A	359	ALA	0	-0.024	-0.025	24.651	0.272	0.272	0.000	0.000	0.000	0.000
362	A	360	ALA	0	0.033	0.017	20.328	-0.392	-0.392	0.000	0.000	0.000	0.000
363	A	361	GLU	-1	-0.792	-0.866	18.535	-17.129	-17.129	0.000	0.000	0.000	0.000
364	A	362	PRO	0	0.012	-0.013	18.256	-0.843	-0.843	0.000	0.000	0.000	0.000
365	A	363	LEU	0	-0.003	0.007	17.484	-0.631	-0.631	0.000	0.000	0.000	0.000
366	A	364	ARG	1	0.835	0.883	12.926	19.266	19.266	0.000	0.000	0.000	0.000
367	A	365	ARG	1	0.799	0.886	13.258	14.453	14.453	0.000	0.000	0.000	0.000
368	A	366	MET	0	0.003	0.013	14.404	-0.332	-0.332	0.000	0.000	0.000	0.000
369	A	367	LEU	0	-0.006	-0.011	8.440	-0.601	-0.601	0.000	0.000	0.000	0.000
370	A	368	ARG	1	0.872	0.914	9.391	25.077	25.077	0.000	0.000	0.000	0.000
371	A	369	ILE	0	-0.010	-0.010	10.661	-0.692	-0.692	0.000	0.000	0.000	0.000
372	A	370	LEU	0	-0.057	-0.028	10.364	0.490	0.490	0.000	0.000	0.000	0.000
374	A	372	ASP	-2	-1.908	-1.919	7.373	-56.926	-56.926	0.000	0.000	0.000	0.000

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