FMO DATABASE

FMODB ID: 972L2

Calculation Name: 4U3W-B-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol | magnesium ion

Ligand 3-letter code: EDO | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4U3W

Chain ID: B

ChEMBL ID:

UniProt ID: B4EFS9

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	484
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8830974.47907
FMO2-HF: Nuclear repulsion	8649875.230516
FMO2-HF: Total energy	-181099.248554
FMO2-MP2: Total energy	-181631.668693

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:13:GLN)

Summations of interaction energy for fragment #1(A:13: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.
-150.346	-143.535	10.3	-6.703	-10.406	-0.044

Interaction energy analysis for fragmet #1(A:13:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.838 / q_NPA : 0.904

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	15	LEU	0	0.019	0.020	2.561	1.168	4.865	1.016	-1.495	-3.218	0.002
4	A	16	ARG	1	0.944	0.966	4.666	30.966	30.989	-0.001	-0.009	-0.013	0.000
29	A	41	LEU	0	-0.016	0.005	3.697	-4.311	-3.642	0.002	-0.259	-0.411	-0.001
30	A	42	ALA	0	-0.052	-0.033	1.944	-32.085	-30.669	9.251	-4.846	-5.821	-0.044
31	A	43	ASP	-1	-0.859	-0.895	3.334	-38.861	-38.082	0.034	-0.062	-0.751	-0.001
32	A	44	VAL	0	0.033	0.015	4.400	-5.136	-5.050	-0.001	-0.024	-0.060	0.000
182	A	194	SER	0	-0.019	-0.047	4.437	-1.587	-1.446	-0.001	-0.008	-0.132	0.000
5	A	17	HIS	0	0.008	0.012	8.268	1.031	1.031	0.000	0.000	0.000	0.000
6	A	18	TYR	0	-0.043	-0.032	11.782	-0.375	-0.375	0.000	0.000	0.000	0.000
7	A	19	ILE	0	0.033	0.006	13.856	0.798	0.798	0.000	0.000	0.000	0.000
8	A	20	ASN	0	-0.006	-0.017	17.478	0.238	0.238	0.000	0.000	0.000	0.000
9	A	21	GLY	0	0.008	0.006	18.505	0.401	0.401	0.000	0.000	0.000	0.000
10	A	22	GLU	-1	-0.890	-0.933	15.671	-16.953	-16.953	0.000	0.000	0.000	0.000
11	A	23	PHE	0	-0.031	-0.020	9.681	-0.666	-0.666	0.000	0.000	0.000	0.000
12	A	24	VAL	0	-0.043	-0.014	12.505	-0.217	-0.217	0.000	0.000	0.000	0.000
13	A	25	ALA	0	-0.009	-0.011	10.848	-1.664	-1.664	0.000	0.000	0.000	0.000
14	A	26	SER	0	0.008	-0.034	12.177	1.128	1.128	0.000	0.000	0.000	0.000
15	A	27	GLY	0	0.027	0.020	14.192	-0.511	-0.511	0.000	0.000	0.000	0.000
16	A	28	THR	0	-0.017	-0.002	14.002	-0.898	-0.898	0.000	0.000	0.000	0.000
17	A	29	THR	0	-0.007	-0.008	9.111	0.825	0.825	0.000	0.000	0.000	0.000
18	A	30	PHE	0	-0.003	-0.004	9.927	2.113	2.113	0.000	0.000	0.000	0.000
19	A	31	PRO	0	-0.001	-0.010	7.908	-3.474	-3.474	0.000	0.000	0.000	0.000
20	A	32	ASN	0	0.007	-0.005	4.911	5.911	5.911	0.000	0.000	0.000	0.000
21	A	33	LEU	0	-0.014	-0.018	6.848	-4.052	-4.052	0.000	0.000	0.000	0.000
22	A	34	SER	0	0.011	-0.007	8.867	1.909	1.909	0.000	0.000	0.000	0.000
23	A	35	PRO	0	0.034	0.026	10.009	1.276	1.276	0.000	0.000	0.000	0.000
24	A	36	VAL	0	-0.027	-0.013	12.608	1.653	1.653	0.000	0.000	0.000	0.000
25	A	37	ASP	-1	-0.781	-0.881	11.747	-23.190	-23.190	0.000	0.000	0.000	0.000
26	A	38	GLY	0	0.040	0.042	13.069	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	39	ARG	1	0.841	0.918	7.833	25.986	25.986	0.000	0.000	0.000	0.000
28	A	40	LYS	1	0.848	0.897	4.996	46.032	46.032	0.000	0.000	0.000	0.000
33	A	45	CYS	0	-0.031	-0.003	7.012	2.091	2.091	0.000	0.000	0.000	0.000
34	A	46	GLU	-1	-0.727	-0.844	9.974	-18.325	-18.325	0.000	0.000	0.000	0.000
35	A	47	ALA	0	-0.019	0.012	13.446	0.297	0.297	0.000	0.000	0.000	0.000
36	A	48	ASP	-1	-0.847	-0.924	15.996	-14.611	-14.611	0.000	0.000	0.000	0.000
37	A	49	ALA	0	0.038	-0.005	19.503	0.040	0.040	0.000	0.000	0.000	0.000
38	A	50	ALA	0	0.004	0.015	22.403	0.420	0.420	0.000	0.000	0.000	0.000
39	A	51	LEU	0	-0.026	-0.011	15.411	0.082	0.082	0.000	0.000	0.000	0.000
40	A	52	VAL	0	-0.001	-0.010	18.837	-0.083	-0.083	0.000	0.000	0.000	0.000
41	A	53	ASP	-1	-0.832	-0.894	20.650	-10.949	-10.949	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.022	-0.005	20.781	0.304	0.304	0.000	0.000	0.000	0.000
43	A	55	ALA	0	0.016	0.004	19.002	0.165	0.165	0.000	0.000	0.000	0.000
44	A	56	VAL	0	0.002	0.005	20.977	0.249	0.249	0.000	0.000	0.000	0.000
45	A	57	GLN	0	-0.047	-0.036	24.391	0.561	0.561	0.000	0.000	0.000	0.000
46	A	58	ALA	0	-0.015	-0.001	22.202	0.335	0.335	0.000	0.000	0.000	0.000
47	A	59	ALA	0	0.020	0.011	23.531	0.303	0.303	0.000	0.000	0.000	0.000
48	A	60	HIS	0	0.070	0.003	25.098	0.550	0.550	0.000	0.000	0.000	0.000
49	A	61	ALA	0	-0.037	-0.004	26.959	0.458	0.458	0.000	0.000	0.000	0.000
50	A	62	ALA	0	0.029	0.017	25.282	0.348	0.348	0.000	0.000	0.000	0.000
51	A	63	GLN	0	-0.046	-0.068	27.407	0.569	0.569	0.000	0.000	0.000	0.000
52	A	64	LYS	1	0.804	0.902	30.135	9.586	9.586	0.000	0.000	0.000	0.000
53	A	65	ALA	0	-0.025	-0.007	29.186	0.265	0.265	0.000	0.000	0.000	0.000
54	A	66	GLY	0	0.040	0.027	31.348	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	67	TRP	0	-0.016	-0.015	25.537	0.122	0.122	0.000	0.000	0.000	0.000
56	A	68	ARG	1	0.808	0.900	29.695	8.544	8.544	0.000	0.000	0.000	0.000
57	A	69	ASP	-1	-0.856	-0.921	32.280	-7.989	-7.989	0.000	0.000	0.000	0.000
58	A	70	THR	0	-0.045	-0.011	29.495	0.160	0.160	0.000	0.000	0.000	0.000
59	A	71	THR	0	0.015	-0.008	32.797	0.016	0.016	0.000	0.000	0.000	0.000
60	A	72	PRO	0	0.078	0.027	32.504	-0.237	-0.237	0.000	0.000	0.000	0.000
61	A	73	ALA	0	0.008	0.005	31.831	-0.195	-0.195	0.000	0.000	0.000	0.000
62	A	74	GLN	0	0.009	0.009	30.679	-0.227	-0.227	0.000	0.000	0.000	0.000
63	A	75	ARG	1	0.855	0.948	27.823	8.598	8.598	0.000	0.000	0.000	0.000
64	A	76	ALA	0	0.026	0.011	26.934	-0.343	-0.343	0.000	0.000	0.000	0.000
65	A	77	ALA	0	-0.020	-0.012	27.312	-0.203	-0.203	0.000	0.000	0.000	0.000
66	A	78	TRP	0	-0.021	-0.013	22.811	-0.247	-0.247	0.000	0.000	0.000	0.000
67	A	79	LEU	0	0.006	0.006	22.768	-0.432	-0.432	0.000	0.000	0.000	0.000
68	A	80	HIS	0	-0.011	-0.015	22.579	-0.543	-0.543	0.000	0.000	0.000	0.000
69	A	81	LYS	1	0.947	0.991	21.914	10.476	10.476	0.000	0.000	0.000	0.000
70	A	82	ILE	0	0.015	0.012	17.340	-0.424	-0.424	0.000	0.000	0.000	0.000
71	A	83	ALA	0	-0.017	-0.010	18.152	-0.521	-0.521	0.000	0.000	0.000	0.000
72	A	84	ASP	-1	-0.817	-0.903	19.436	-11.232	-11.232	0.000	0.000	0.000	0.000
73	A	85	GLY	0	-0.002	0.001	17.216	-0.231	-0.231	0.000	0.000	0.000	0.000
74	A	86	ILE	0	-0.030	-0.016	14.417	-0.703	-0.703	0.000	0.000	0.000	0.000
75	A	87	GLU	-1	-0.902	-0.954	15.446	-11.869	-11.869	0.000	0.000	0.000	0.000
76	A	88	ALA	0	-0.051	-0.025	17.004	-0.195	-0.195	0.000	0.000	0.000	0.000
77	A	89	ARG	1	0.789	0.865	8.230	20.289	20.289	0.000	0.000	0.000	0.000
78	A	90	PHE	0	-0.014	0.008	12.223	-0.931	-0.931	0.000	0.000	0.000	0.000
79	A	91	ASP	-1	-0.795	-0.907	13.145	-15.788	-15.788	0.000	0.000	0.000	0.000
80	A	92	GLU	-1	-0.843	-0.883	8.123	-22.230	-22.230	0.000	0.000	0.000	0.000
81	A	93	PHE	0	0.013	-0.001	8.348	-1.417	-1.417	0.000	0.000	0.000	0.000
82	A	94	VAL	0	-0.026	-0.016	10.055	-0.371	-0.371	0.000	0.000	0.000	0.000
83	A	95	ALA	0	-0.015	-0.004	7.856	-0.273	-0.273	0.000	0.000	0.000	0.000
84	A	96	ALA	0	0.007	0.002	5.478	-1.710	-1.710	0.000	0.000	0.000	0.000
85	A	97	GLU	-1	-0.719	-0.842	6.431	-19.132	-19.132	0.000	0.000	0.000	0.000
86	A	98	VAL	0	-0.051	-0.012	9.745	0.389	0.389	0.000	0.000	0.000	0.000
87	A	99	ALA	0	-0.055	-0.019	5.650	0.188	0.188	0.000	0.000	0.000	0.000
88	A	100	ASP	-1	-0.746	-0.836	6.038	-31.068	-31.068	0.000	0.000	0.000	0.000
89	A	101	THR	0	-0.020	-0.045	8.330	1.487	1.487	0.000	0.000	0.000	0.000
90	A	102	GLY	0	0.008	0.001	11.129	1.051	1.051	0.000	0.000	0.000	0.000
91	A	103	ARG	1	0.811	0.892	12.916	14.957	14.957	0.000	0.000	0.000	0.000
92	A	104	PRO	0	0.033	0.002	14.500	-0.514	-0.514	0.000	0.000	0.000	0.000
93	A	105	VAL	0	0.065	0.032	13.738	0.393	0.393	0.000	0.000	0.000	0.000
94	A	106	ALA	0	0.005	-0.001	15.990	0.136	0.136	0.000	0.000	0.000	0.000
95	A	107	GLN	0	0.013	0.013	18.645	0.262	0.262	0.000	0.000	0.000	0.000
96	A	108	ALA	0	0.056	0.039	13.984	0.251	0.251	0.000	0.000	0.000	0.000
97	A	109	ARG	1	0.817	0.895	16.125	14.346	14.346	0.000	0.000	0.000	0.000
98	A	110	THR	0	-0.032	-0.030	17.708	0.360	0.360	0.000	0.000	0.000	0.000
99	A	111	LEU	0	-0.070	-0.024	19.754	0.526	0.526	0.000	0.000	0.000	0.000
100	A	112	ASP	-1	-0.809	-0.898	15.422	-14.322	-14.322	0.000	0.000	0.000	0.000
101	A	113	ILE	0	0.014	0.007	12.545	0.156	0.156	0.000	0.000	0.000	0.000
102	A	114	ALA	0	0.026	0.023	16.501	0.326	0.326	0.000	0.000	0.000	0.000
103	A	115	ARG	1	0.908	0.953	20.215	11.204	11.204	0.000	0.000	0.000	0.000
104	A	116	GLY	0	0.031	0.014	17.864	0.302	0.302	0.000	0.000	0.000	0.000
105	A	117	ILE	0	0.005	0.009	17.795	0.152	0.152	0.000	0.000	0.000	0.000
106	A	118	ALA	0	-0.008	-0.007	20.247	0.383	0.383	0.000	0.000	0.000	0.000
107	A	119	ASN	0	-0.037	-0.016	20.417	0.891	0.891	0.000	0.000	0.000	0.000
108	A	120	PHE	0	0.037	0.010	17.560	0.343	0.343	0.000	0.000	0.000	0.000
109	A	121	ARG	1	0.773	0.858	23.045	11.257	11.257	0.000	0.000	0.000	0.000
110	A	122	THR	0	-0.015	-0.020	25.828	0.434	0.434	0.000	0.000	0.000	0.000
111	A	123	PHE	0	0.007	-0.011	25.489	0.385	0.385	0.000	0.000	0.000	0.000
112	A	124	ALA	0	0.019	0.024	26.715	0.239	0.239	0.000	0.000	0.000	0.000
113	A	125	ASP	-1	-0.842	-0.908	28.645	-8.702	-8.702	0.000	0.000	0.000	0.000
114	A	126	LEU	0	-0.040	-0.008	30.708	0.306	0.306	0.000	0.000	0.000	0.000
115	A	127	VAL	0	-0.012	-0.009	30.484	0.259	0.259	0.000	0.000	0.000	0.000
116	A	128	ARG	1	0.841	0.912	30.630	8.881	8.881	0.000	0.000	0.000	0.000
117	A	129	THR	0	-0.064	-0.042	34.994	0.213	0.213	0.000	0.000	0.000	0.000
118	A	130	ALA	0	-0.040	-0.004	36.191	0.191	0.191	0.000	0.000	0.000	0.000
119	A	131	SER	0	0.007	0.010	38.041	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	132	GLY	0	-0.001	-0.010	40.626	-0.175	-0.175	0.000	0.000	0.000	0.000
121	A	133	GLU	-1	-0.929	-0.959	43.097	-6.298	-6.298	0.000	0.000	0.000	0.000
122	A	134	TYR	0	-0.084	-0.074	46.343	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	135	PHE	0	-0.010	-0.007	48.369	0.038	0.038	0.000	0.000	0.000	0.000
124	A	136	GLU	-1	-0.817	-0.871	53.048	-5.248	-5.248	0.000	0.000	0.000	0.000
125	A	137	THR	0	-0.076	-0.054	56.652	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	138	HIS	0	0.040	0.033	58.750	0.070	0.070	0.000	0.000	0.000	0.000
127	A	139	ALA	0	-0.002	0.005	62.039	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	140	ALA	0	-0.016	-0.023	63.580	0.068	0.068	0.000	0.000	0.000	0.000
129	A	141	ASP	-1	-0.900	-0.924	65.681	-4.650	-4.650	0.000	0.000	0.000	0.000
130	A	142	GLY	0	-0.035	-0.015	67.331	0.061	0.061	0.000	0.000	0.000	0.000
131	A	143	SER	0	-0.101	-0.059	63.751	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	144	GLU	-1	-0.895	-0.956	60.768	-4.918	-4.918	0.000	0.000	0.000	0.000
133	A	145	LEU	0	-0.028	-0.025	57.161	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	146	ILE	0	0.011	0.019	53.880	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	147	ASN	0	-0.007	-0.004	50.907	-0.093	-0.093	0.000	0.000	0.000	0.000
136	A	148	TYR	0	0.041	0.011	46.152	-0.046	-0.046	0.000	0.000	0.000	0.000
137	A	149	VAL	0	-0.023	0.000	42.618	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	150	THR	0	-0.072	-0.033	41.793	-0.134	-0.134	0.000	0.000	0.000	0.000
139	A	151	ARG	1	0.832	0.891	36.450	7.553	7.553	0.000	0.000	0.000	0.000
140	A	152	LYS	1	0.888	0.957	36.276	7.409	7.409	0.000	0.000	0.000	0.000
141	A	153	PRO	0	0.025	0.017	31.165	0.007	0.007	0.000	0.000	0.000	0.000
142	A	154	LEU	0	0.048	0.037	30.895	0.134	0.134	0.000	0.000	0.000	0.000
143	A	155	GLY	0	-0.015	0.022	30.992	0.096	0.096	0.000	0.000	0.000	0.000
144	A	156	VAL	0	-0.026	-0.015	25.374	-0.298	-0.298	0.000	0.000	0.000	0.000
145	A	157	ILE	0	-0.003	0.004	24.664	0.181	0.181	0.000	0.000	0.000	0.000
146	A	158	GLY	0	0.041	0.025	23.075	-0.485	-0.485	0.000	0.000	0.000	0.000
147	A	159	ILE	0	-0.021	-0.021	19.833	0.319	0.319	0.000	0.000	0.000	0.000
148	A	160	ILE	0	-0.005	0.004	19.633	-0.697	-0.697	0.000	0.000	0.000	0.000
149	A	161	SER	0	-0.012	-0.014	17.111	0.329	0.329	0.000	0.000	0.000	0.000
150	A	162	PRO	0	-0.014	0.000	17.554	-0.587	-0.587	0.000	0.000	0.000	0.000
151	A	163	TRP	0	0.047	0.002	14.584	-0.403	-0.403	0.000	0.000	0.000	0.000
152	A	164	ASN	0	-0.054	-0.031	14.939	-0.564	-0.564	0.000	0.000	0.000	0.000
153	A	165	LEU	0	-0.001	-0.003	16.708	0.340	0.340	0.000	0.000	0.000	0.000
154	A	166	PRO	0	0.012	0.027	12.243	0.590	0.590	0.000	0.000	0.000	0.000
155	A	167	LEU	0	0.063	0.026	12.351	0.552	0.552	0.000	0.000	0.000	0.000
156	A	168	LEU	0	-0.020	0.015	14.655	0.789	0.789	0.000	0.000	0.000	0.000
157	A	169	LEU	0	0.005	-0.023	18.066	0.616	0.616	0.000	0.000	0.000	0.000
158	A	170	PHE	0	-0.001	0.012	14.064	0.370	0.370	0.000	0.000	0.000	0.000
159	A	171	THR	0	0.016	-0.026	16.347	0.665	0.665	0.000	0.000	0.000	0.000
160	A	172	TRP	0	-0.103	-0.063	18.910	0.649	0.649	0.000	0.000	0.000	0.000
161	A	173	LYS	1	0.834	0.945	21.278	11.582	11.582	0.000	0.000	0.000	0.000
162	A	174	VAL	0	0.013	-0.003	17.630	0.318	0.318	0.000	0.000	0.000	0.000
163	A	175	ALA	0	-0.007	0.007	20.996	0.283	0.283	0.000	0.000	0.000	0.000
164	A	176	PRO	0	-0.020	-0.008	23.003	0.330	0.330	0.000	0.000	0.000	0.000
165	A	177	ALA	0	0.024	0.022	23.870	0.323	0.323	0.000	0.000	0.000	0.000
166	A	178	LEU	0	0.022	0.012	20.702	0.259	0.259	0.000	0.000	0.000	0.000
167	A	179	ALA	0	-0.025	-0.005	25.305	0.295	0.295	0.000	0.000	0.000	0.000
168	A	180	MET	0	-0.042	-0.007	28.104	0.304	0.304	0.000	0.000	0.000	0.000
169	A	181	GLY	0	0.003	0.004	28.933	0.262	0.262	0.000	0.000	0.000	0.000
170	A	182	ASN	0	-0.036	-0.031	27.005	0.232	0.232	0.000	0.000	0.000	0.000
171	A	183	CYS	0	-0.078	0.027	24.633	-0.114	-0.114	0.000	0.000	0.000	0.000
172	A	184	VAL	0	0.005	-0.003	19.766	0.176	0.176	0.000	0.000	0.000	0.000
173	A	185	VAL	0	0.014	0.017	19.424	-0.442	-0.442	0.000	0.000	0.000	0.000
174	A	186	ALA	0	0.002	-0.001	16.922	0.424	0.424	0.000	0.000	0.000	0.000
175	A	187	LYS	1	0.800	0.892	15.209	16.699	16.699	0.000	0.000	0.000	0.000
176	A	188	PRO	0	0.007	0.022	11.702	0.894	0.894	0.000	0.000	0.000	0.000
177	A	189	SER	0	0.039	0.014	13.928	0.132	0.132	0.000	0.000	0.000	0.000
178	A	190	GLU	-1	-0.833	-0.931	12.136	-18.405	-18.405	0.000	0.000	0.000	0.000
179	A	191	GLU	-1	-0.900	-0.953	11.202	-21.191	-21.191	0.000	0.000	0.000	0.000
180	A	192	THR	0	-0.047	-0.029	9.427	-0.205	-0.205	0.000	0.000	0.000	0.000
181	A	193	PRO	0	0.014	0.024	6.703	1.162	1.162	0.000	0.000	0.000	0.000
183	A	195	SER	0	-0.045	-0.046	6.098	1.018	1.018	0.000	0.000	0.000	0.000
184	A	196	ALA	0	0.044	0.015	8.793	0.978	0.978	0.000	0.000	0.000	0.000
185	A	197	THR	0	-0.015	-0.025	5.928	0.025	0.025	0.000	0.000	0.000	0.000
186	A	198	LEU	0	0.023	0.019	5.733	0.535	0.535	0.000	0.000	0.000	0.000
187	A	199	LEU	0	-0.007	0.000	8.347	1.063	1.063	0.000	0.000	0.000	0.000
188	A	200	ALA	0	-0.011	-0.005	10.755	0.902	0.902	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.881	-0.927	7.026	-24.477	-24.477	0.000	0.000	0.000	0.000
190	A	202	VAL	0	0.000	0.013	11.322	0.858	0.858	0.000	0.000	0.000	0.000
191	A	203	MET	0	-0.057	-0.031	14.067	1.116	1.116	0.000	0.000	0.000	0.000
192	A	204	HIS	0	0.025	0.038	14.163	0.787	0.787	0.000	0.000	0.000	0.000
193	A	205	ASP	-1	-0.892	-0.949	13.401	-16.938	-16.938	0.000	0.000	0.000	0.000
194	A	206	VAL	0	-0.116	-0.056	16.490	0.762	0.762	0.000	0.000	0.000	0.000
195	A	207	GLY	0	-0.013	-0.002	19.108	0.683	0.683	0.000	0.000	0.000	0.000
196	A	208	LEU	0	-0.045	-0.021	19.870	0.661	0.661	0.000	0.000	0.000	0.000
197	A	209	PRO	0	-0.034	-0.018	21.328	-0.238	-0.238	0.000	0.000	0.000	0.000
198	A	210	PRO	0	0.043	0.004	21.435	-0.221	-0.221	0.000	0.000	0.000	0.000
199	A	211	GLY	0	0.031	0.026	21.025	0.450	0.450	0.000	0.000	0.000	0.000
200	A	212	VAL	0	-0.001	-0.001	22.342	0.139	0.139	0.000	0.000	0.000	0.000
201	A	213	PHE	0	0.027	-0.002	14.347	0.196	0.196	0.000	0.000	0.000	0.000
202	A	214	ASN	0	-0.036	-0.032	17.379	-0.518	-0.518	0.000	0.000	0.000	0.000
203	A	215	LEU	0	-0.034	0.003	10.313	0.418	0.418	0.000	0.000	0.000	0.000
204	A	216	ILE	0	0.003	-0.006	14.164	-0.571	-0.571	0.000	0.000	0.000	0.000
205	A	217	HIS	0	0.023	0.000	8.063	1.020	1.020	0.000	0.000	0.000	0.000
206	A	218	GLY	0	0.048	-0.003	12.125	0.664	0.664	0.000	0.000	0.000	0.000
207	A	219	HIS	1	0.809	0.905	13.448	20.018	20.018	0.000	0.000	0.000	0.000
208	A	220	GLY	0	0.022	0.011	16.643	0.456	0.456	0.000	0.000	0.000	0.000
209	A	221	GLN	0	-0.039	-0.028	20.012	0.227	0.227	0.000	0.000	0.000	0.000
210	A	222	ASN	0	-0.043	-0.036	22.112	-0.363	-0.363	0.000	0.000	0.000	0.000
211	A	223	ALA	0	0.013	0.022	18.465	-0.214	-0.214	0.000	0.000	0.000	0.000
212	A	224	ALA	0	0.049	0.028	16.810	0.590	0.590	0.000	0.000	0.000	0.000
213	A	225	GLY	0	0.000	0.000	18.756	0.404	0.404	0.000	0.000	0.000	0.000
214	A	226	GLU	-1	-0.799	-0.876	20.375	-10.762	-10.762	0.000	0.000	0.000	0.000
215	A	227	PHE	0	-0.030	-0.013	20.398	0.553	0.553	0.000	0.000	0.000	0.000
216	A	228	LEU	0	0.009	0.019	20.365	0.378	0.378	0.000	0.000	0.000	0.000
217	A	229	THR	0	-0.088	-0.063	23.299	0.498	0.498	0.000	0.000	0.000	0.000
218	A	230	ARG	1	0.852	0.904	26.301	10.648	10.648	0.000	0.000	0.000	0.000
219	A	231	HIS	0	-0.044	-0.015	25.690	0.384	0.384	0.000	0.000	0.000	0.000
220	A	232	PRO	0	0.019	0.003	28.111	0.173	0.173	0.000	0.000	0.000	0.000
221	A	233	ASP	-1	-0.822	-0.904	29.372	-9.337	-9.337	0.000	0.000	0.000	0.000
222	A	234	ILE	0	-0.039	-0.004	25.742	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	235	SER	0	-0.018	-0.038	28.846	0.235	0.235	0.000	0.000	0.000	0.000
224	A	236	ALA	0	0.020	0.009	29.219	0.275	0.275	0.000	0.000	0.000	0.000
225	A	237	ILE	0	-0.044	-0.009	24.996	-0.457	-0.457	0.000	0.000	0.000	0.000
226	A	238	THR	0	0.016	0.018	23.695	0.255	0.255	0.000	0.000	0.000	0.000
227	A	239	PHE	0	-0.024	-0.029	22.411	-0.478	-0.478	0.000	0.000	0.000	0.000
228	A	240	THR	0	-0.027	-0.034	22.092	0.366	0.366	0.000	0.000	0.000	0.000
229	A	241	GLY	0	0.033	0.011	22.169	-0.639	-0.639	0.000	0.000	0.000	0.000
230	A	242	GLU	-1	-0.866	-0.930	23.855	-10.951	-10.951	0.000	0.000	0.000	0.000
231	A	243	SER	0	0.062	-0.009	26.376	-0.083	-0.083	0.000	0.000	0.000	0.000
232	A	244	ARG	1	0.892	0.959	28.871	10.137	10.137	0.000	0.000	0.000	0.000
233	A	245	THR	0	0.037	0.026	24.000	0.250	0.250	0.000	0.000	0.000	0.000
234	A	246	GLY	0	0.071	0.040	27.432	0.056	0.056	0.000	0.000	0.000	0.000
235	A	247	SER	0	-0.026	-0.026	29.219	0.284	0.284	0.000	0.000	0.000	0.000
236	A	248	THR	0	-0.094	-0.052	28.725	0.334	0.334	0.000	0.000	0.000	0.000
237	A	249	ILE	0	0.014	0.006	24.933	0.072	0.072	0.000	0.000	0.000	0.000
238	A	250	MET	0	0.002	0.005	28.978	0.126	0.126	0.000	0.000	0.000	0.000
239	A	251	LYS	1	0.910	0.960	32.565	8.968	8.968	0.000	0.000	0.000	0.000
240	A	252	ALA	0	-0.051	-0.019	29.261	0.152	0.152	0.000	0.000	0.000	0.000
241	A	253	VAL	0	0.052	0.021	29.732	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	254	ALA	0	-0.033	-0.005	32.180	0.183	0.183	0.000	0.000	0.000	0.000
243	A	255	ASP	-1	-0.916	-0.961	35.928	-7.948	-7.948	0.000	0.000	0.000	0.000
244	A	256	GLY	0	-0.045	-0.024	34.645	0.128	0.128	0.000	0.000	0.000	0.000
245	A	257	VAL	0	-0.071	-0.041	35.710	0.028	0.028	0.000	0.000	0.000	0.000
246	A	258	LYS	1	0.818	0.928	31.171	9.139	9.139	0.000	0.000	0.000	0.000
247	A	259	GLU	-1	-0.817	-0.908	32.823	-8.345	-8.345	0.000	0.000	0.000	0.000
248	A	260	VAL	0	-0.071	-0.045	30.658	-0.385	-0.385	0.000	0.000	0.000	0.000
249	A	261	SER	0	-0.067	-0.035	28.695	0.311	0.311	0.000	0.000	0.000	0.000
250	A	262	PHE	0	-0.019	-0.034	28.293	-0.370	-0.370	0.000	0.000	0.000	0.000
251	A	263	GLU	-1	-0.790	-0.877	25.315	-10.439	-10.439	0.000	0.000	0.000	0.000
252	A	264	LEU	0	-0.051	-0.029	26.467	-0.397	-0.397	0.000	0.000	0.000	0.000
253	A	265	GLY	0	0.062	0.033	28.013	-0.056	-0.056	0.000	0.000	0.000	0.000
254	A	266	GLY	0	-0.017	-0.014	28.932	0.349	0.349	0.000	0.000	0.000	0.000
255	A	267	LYS	1	0.766	0.877	31.188	8.742	8.742	0.000	0.000	0.000	0.000
256	A	268	ASN	0	-0.023	-0.032	30.490	0.457	0.457	0.000	0.000	0.000	0.000
257	A	269	ALA	0	0.010	0.011	34.313	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	270	ALA	0	-0.006	0.011	35.924	-0.032	-0.032	0.000	0.000	0.000	0.000
259	A	271	VAL	0	-0.008	-0.008	37.671	0.099	0.099	0.000	0.000	0.000	0.000
260	A	272	VAL	0	-0.022	-0.009	40.435	-0.024	-0.024	0.000	0.000	0.000	0.000
261	A	273	PHE	0	0.034	0.003	43.048	0.093	0.093	0.000	0.000	0.000	0.000
262	A	274	ALA	0	-0.001	-0.018	46.517	-0.068	-0.068	0.000	0.000	0.000	0.000
263	A	275	ASP	-1	-0.779	-0.842	48.441	-6.050	-6.050	0.000	0.000	0.000	0.000
264	A	276	ALA	0	-0.013	0.004	43.566	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	277	ASP	-1	-0.892	-0.940	42.615	-6.726	-6.726	0.000	0.000	0.000	0.000
266	A	278	PHE	0	0.001	0.000	42.169	-0.166	-0.166	0.000	0.000	0.000	0.000
267	A	279	ASP	-1	-0.863	-0.939	40.193	-7.180	-7.180	0.000	0.000	0.000	0.000
268	A	280	ALA	0	0.019	0.017	38.081	-0.252	-0.252	0.000	0.000	0.000	0.000
269	A	281	ALA	0	0.011	-0.004	37.252	-0.219	-0.219	0.000	0.000	0.000	0.000
270	A	282	VAL	0	-0.034	-0.009	36.700	-0.173	-0.173	0.000	0.000	0.000	0.000
271	A	283	ALA	0	0.037	0.020	34.019	-0.247	-0.247	0.000	0.000	0.000	0.000
272	A	284	GLY	0	-0.048	-0.033	32.791	-0.312	-0.312	0.000	0.000	0.000	0.000
273	A	285	VAL	0	0.003	-0.002	32.875	-0.218	-0.218	0.000	0.000	0.000	0.000
274	A	286	LEU	0	-0.004	0.020	30.254	-0.245	-0.245	0.000	0.000	0.000	0.000
275	A	287	ARG	1	0.876	0.934	27.168	9.157	9.157	0.000	0.000	0.000	0.000
276	A	288	SER	0	0.018	-0.012	28.156	-0.294	-0.294	0.000	0.000	0.000	0.000
277	A	289	SER	0	0.007	0.007	29.520	-0.067	-0.067	0.000	0.000	0.000	0.000
278	A	290	PHE	0	0.012	-0.003	26.605	-0.234	-0.234	0.000	0.000	0.000	0.000
279	A	291	THR	0	-0.051	-0.043	23.248	-0.444	-0.444	0.000	0.000	0.000	0.000
280	A	292	ASN	0	-0.086	-0.056	18.321	-0.309	-0.309	0.000	0.000	0.000	0.000
281	A	293	ALA	0	0.044	0.019	20.803	-0.315	-0.315	0.000	0.000	0.000	0.000
282	A	294	GLY	0	0.062	0.013	22.676	0.035	0.035	0.000	0.000	0.000	0.000
283	A	295	GLN	0	-0.037	0.007	18.356	-0.134	-0.134	0.000	0.000	0.000	0.000
284	A	296	VAL	0	0.014	-0.017	21.323	-0.424	-0.424	0.000	0.000	0.000	0.000
285	A	297	CYS	0	0.043	0.046	23.928	0.274	0.274	0.000	0.000	0.000	0.000
286	A	298	LEU	0	0.007	0.007	26.426	0.393	0.393	0.000	0.000	0.000	0.000
287	A	299	CYS	0	-0.028	0.013	26.606	0.162	0.162	0.000	0.000	0.000	0.000
288	A	300	SER	0	-0.024	0.009	28.914	0.129	0.129	0.000	0.000	0.000	0.000
289	A	301	GLU	-1	-0.701	-0.835	28.969	-9.692	-9.692	0.000	0.000	0.000	0.000
290	A	302	ARG	1	0.787	0.901	32.785	7.773	7.773	0.000	0.000	0.000	0.000
291	A	303	VAL	0	0.021	-0.001	36.182	-0.053	-0.053	0.000	0.000	0.000	0.000
292	A	304	TYR	0	-0.020	0.008	38.572	0.055	0.055	0.000	0.000	0.000	0.000
293	A	305	VAL	0	-0.005	-0.008	41.854	-0.018	-0.018	0.000	0.000	0.000	0.000
294	A	306	GLU	-1	-0.801	-0.889	44.339	-5.854	-5.854	0.000	0.000	0.000	0.000
295	A	307	ARG	1	0.854	0.867	48.058	5.838	5.838	0.000	0.000	0.000	0.000
296	A	308	PRO	0	-0.032	-0.024	50.030	-0.019	-0.019	0.000	0.000	0.000	0.000
297	A	309	ILE	0	-0.013	-0.002	45.147	0.016	0.016	0.000	0.000	0.000	0.000
298	A	310	PHE	0	0.001	-0.001	43.576	-0.127	-0.127	0.000	0.000	0.000	0.000
299	A	311	GLU	-1	-0.893	-0.951	44.500	-6.318	-6.318	0.000	0.000	0.000	0.000
300	A	312	ARG	1	0.944	0.962	44.987	5.959	5.959	0.000	0.000	0.000	0.000
301	A	313	PHE	0	0.044	0.021	38.323	-0.118	-0.118	0.000	0.000	0.000	0.000
302	A	314	VAL	0	0.015	0.011	40.355	-0.215	-0.215	0.000	0.000	0.000	0.000
303	A	315	ALA	0	-0.038	-0.012	39.870	-0.184	-0.184	0.000	0.000	0.000	0.000
304	A	316	ALA	0	0.026	0.011	40.075	-0.141	-0.141	0.000	0.000	0.000	0.000
305	A	317	LEU	0	0.028	0.007	34.170	-0.184	-0.184	0.000	0.000	0.000	0.000
306	A	318	LYS	1	0.871	0.942	35.278	7.363	7.363	0.000	0.000	0.000	0.000
307	A	319	GLU	-1	-0.978	-0.984	35.717	-7.614	-7.614	0.000	0.000	0.000	0.000
308	A	320	GLN	0	0.036	0.000	33.545	-0.359	-0.359	0.000	0.000	0.000	0.000
309	A	321	ALA	0	0.012	-0.002	31.235	-0.295	-0.295	0.000	0.000	0.000	0.000
310	A	322	GLN	0	0.005	0.018	30.783	-0.217	-0.217	0.000	0.000	0.000	0.000
311	A	323	ALA	0	-0.020	0.009	32.053	-0.088	-0.088	0.000	0.000	0.000	0.000
312	A	324	LEU	0	-0.022	0.002	26.719	-0.239	-0.239	0.000	0.000	0.000	0.000
313	A	325	ARG	1	0.818	0.903	25.287	9.874	9.874	0.000	0.000	0.000	0.000
314	A	326	VAL	0	0.031	0.016	22.214	-0.280	-0.280	0.000	0.000	0.000	0.000
315	A	327	GLY	0	0.012	0.003	20.444	0.224	0.224	0.000	0.000	0.000	0.000
316	A	328	ALA	0	0.049	0.024	15.757	-0.370	-0.370	0.000	0.000	0.000	0.000
317	A	329	PRO	0	-0.030	-0.001	12.866	0.821	0.821	0.000	0.000	0.000	0.000
318	A	330	GLU	-1	-0.884	-0.960	14.182	-18.404	-18.404	0.000	0.000	0.000	0.000
319	A	331	ASP	-1	-0.911	-0.940	16.033	-12.094	-12.094	0.000	0.000	0.000	0.000
320	A	332	PRO	0	-0.033	-0.035	19.756	0.183	0.183	0.000	0.000	0.000	0.000
321	A	333	ALA	0	-0.021	-0.001	21.802	0.429	0.429	0.000	0.000	0.000	0.000
322	A	334	THR	0	-0.076	-0.030	18.965	0.592	0.592	0.000	0.000	0.000	0.000
323	A	335	THR	0	-0.003	-0.010	21.523	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	336	MET	0	-0.089	-0.027	21.771	0.231	0.231	0.000	0.000	0.000	0.000
325	A	337	GLY	0	0.081	0.037	17.828	-0.191	-0.191	0.000	0.000	0.000	0.000
326	A	338	PRO	0	-0.044	-0.013	15.217	0.799	0.799	0.000	0.000	0.000	0.000
327	A	339	LEU	0	-0.030	-0.014	18.140	0.219	0.219	0.000	0.000	0.000	0.000
328	A	340	ILE	0	-0.008	-0.013	13.155	-0.577	-0.577	0.000	0.000	0.000	0.000
329	A	341	SER	0	0.034	0.010	14.550	-0.821	-0.821	0.000	0.000	0.000	0.000
330	A	342	ARG	1	0.831	0.901	16.572	16.718	16.718	0.000	0.000	0.000	0.000
331	A	343	GLY	0	0.065	0.041	19.023	0.705	0.705	0.000	0.000	0.000	0.000
332	A	344	HIS	0	-0.034	-0.027	19.893	0.582	0.582	0.000	0.000	0.000	0.000
333	A	345	ARG	1	0.900	0.946	21.028	14.274	14.274	0.000	0.000	0.000	0.000
334	A	346	ASP	-1	-0.897	-0.949	22.899	-12.330	-12.330	0.000	0.000	0.000	0.000
335	A	347	LYS	1	0.885	0.948	23.410	13.060	13.060	0.000	0.000	0.000	0.000
336	A	348	VAL	0	0.018	0.013	24.558	0.498	0.498	0.000	0.000	0.000	0.000
337	A	349	LEU	0	0.015	0.004	26.157	0.459	0.459	0.000	0.000	0.000	0.000
338	A	350	SER	0	-0.024	-0.001	28.807	0.559	0.559	0.000	0.000	0.000	0.000
339	A	351	TYR	0	-0.017	-0.042	29.574	0.315	0.315	0.000	0.000	0.000	0.000
340	A	352	PHE	0	-0.020	-0.028	28.545	0.301	0.301	0.000	0.000	0.000	0.000
341	A	353	ARG	1	0.912	0.967	32.754	9.076	9.076	0.000	0.000	0.000	0.000
342	A	354	LEU	0	-0.057	-0.027	34.588	0.261	0.261	0.000	0.000	0.000	0.000
343	A	355	ALA	0	0.084	0.021	35.761	0.252	0.252	0.000	0.000	0.000	0.000
344	A	356	VAL	0	-0.031	-0.011	37.140	0.220	0.220	0.000	0.000	0.000	0.000
345	A	357	GLU	-1	-0.946	-0.968	38.986	-7.521	-7.521	0.000	0.000	0.000	0.000
346	A	358	GLU	-1	-0.837	-0.908	39.178	-7.549	-7.549	0.000	0.000	0.000	0.000
347	A	359	GLY	0	0.002	0.006	42.134	0.146	0.146	0.000	0.000	0.000	0.000
348	A	360	ALA	0	-0.047	-0.022	39.208	0.110	0.110	0.000	0.000	0.000	0.000
349	A	361	THR	0	-0.027	-0.007	41.236	0.030	0.030	0.000	0.000	0.000	0.000
350	A	362	VAL	0	-0.007	-0.017	35.944	-0.095	-0.095	0.000	0.000	0.000	0.000
351	A	363	VAL	0	-0.013	0.006	38.177	0.093	0.093	0.000	0.000	0.000	0.000
352	A	364	THR	0	-0.033	-0.056	33.520	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	365	GLY	0	0.028	0.026	31.775	-0.053	-0.053	0.000	0.000	0.000	0.000
354	A	366	GLY	0	0.003	-0.011	31.788	0.174	0.174	0.000	0.000	0.000	0.000
355	A	367	GLY	0	0.006	-0.004	29.875	0.060	0.060	0.000	0.000	0.000	0.000
356	A	368	ALA	0	-0.016	0.000	24.963	-0.186	-0.186	0.000	0.000	0.000	0.000
357	A	369	PRO	0	-0.021	-0.006	24.006	0.375	0.375	0.000	0.000	0.000	0.000
358	A	370	SER	0	-0.074	-0.027	25.504	-0.108	-0.108	0.000	0.000	0.000	0.000
359	A	371	PHE	0	-0.065	-0.059	21.972	0.292	0.292	0.000	0.000	0.000	0.000
360	A	372	GLY	0	-0.011	0.005	24.911	0.223	0.223	0.000	0.000	0.000	0.000
361	A	373	ASP	-1	-0.818	-0.884	20.595	-14.423	-14.423	0.000	0.000	0.000	0.000
362	A	374	ALA	0	0.071	0.027	16.434	0.067	0.067	0.000	0.000	0.000	0.000
363	A	375	ARG	1	0.844	0.902	17.555	13.262	13.262	0.000	0.000	0.000	0.000
364	A	376	ASP	-1	-0.788	-0.881	18.873	-12.636	-12.636	0.000	0.000	0.000	0.000
365	A	377	ASP	-1	-0.920	-0.955	16.845	-16.257	-16.257	0.000	0.000	0.000	0.000
366	A	378	GLY	0	0.002	0.014	15.999	-0.792	-0.792	0.000	0.000	0.000	0.000
367	A	379	ALA	0	-0.046	-0.038	17.017	0.796	0.796	0.000	0.000	0.000	0.000
368	A	380	PHE	0	-0.022	-0.003	17.300	0.576	0.576	0.000	0.000	0.000	0.000
369	A	381	VAL	0	0.011	-0.006	21.095	0.262	0.262	0.000	0.000	0.000	0.000
370	A	382	MET	0	0.011	0.010	24.520	-0.248	-0.248	0.000	0.000	0.000	0.000
371	A	383	PRO	0	0.011	0.002	26.574	0.077	0.077	0.000	0.000	0.000	0.000
372	A	384	THR	0	-0.037	-0.003	28.857	0.259	0.259	0.000	0.000	0.000	0.000
373	A	385	ILE	0	0.004	0.005	31.758	0.015	0.015	0.000	0.000	0.000	0.000
374	A	386	TRP	0	0.007	0.004	32.900	0.094	0.094	0.000	0.000	0.000	0.000
375	A	387	THR	0	0.003	-0.006	37.980	0.029	0.029	0.000	0.000	0.000	0.000
376	A	388	GLY	0	0.023	0.007	41.649	-0.022	-0.022	0.000	0.000	0.000	0.000
377	A	389	LEU	0	0.019	0.027	38.792	0.075	0.075	0.000	0.000	0.000	0.000
378	A	390	PRO	0	-0.007	-0.001	43.081	0.054	0.054	0.000	0.000	0.000	0.000
379	A	391	ASP	-1	-0.732	-0.860	42.842	-6.869	-6.869	0.000	0.000	0.000	0.000
380	A	392	SER	0	-0.023	-0.017	42.625	-0.129	-0.129	0.000	0.000	0.000	0.000
381	A	393	ALA	0	-0.001	0.019	40.992	-0.046	-0.046	0.000	0.000	0.000	0.000
382	A	394	ARG	1	0.869	0.874	35.374	8.218	8.218	0.000	0.000	0.000	0.000
383	A	395	CYS	0	-0.075	-0.023	35.347	-0.259	-0.259	0.000	0.000	0.000	0.000
384	A	396	VAL	0	-0.031	-0.013	35.401	-0.194	-0.194	0.000	0.000	0.000	0.000
385	A	397	ARG	1	0.757	0.836	37.499	7.156	7.156	0.000	0.000	0.000	0.000
386	A	398	GLU	-1	-0.822	-0.854	33.565	-8.619	-8.619	0.000	0.000	0.000	0.000
387	A	399	GLU	-1	-0.862	-0.917	27.998	-10.335	-10.335	0.000	0.000	0.000	0.000
388	A	400	ILE	0	-0.057	-0.024	27.850	-0.127	-0.127	0.000	0.000	0.000	0.000
389	A	401	PHE	0	-0.045	-0.023	21.133	-0.543	-0.543	0.000	0.000	0.000	0.000
390	A	402	GLY	0	0.072	0.038	23.758	-0.639	-0.639	0.000	0.000	0.000	0.000
391	A	403	PRO	0	-0.018	0.008	24.174	0.367	0.367	0.000	0.000	0.000	0.000
392	A	404	VAL	0	-0.015	-0.018	26.686	0.222	0.222	0.000	0.000	0.000	0.000
393	A	405	CYS	0	-0.033	-0.008	30.377	0.051	0.051	0.000	0.000	0.000	0.000
394	A	406	HIS	0	0.036	0.029	33.617	0.154	0.154	0.000	0.000	0.000	0.000
395	A	407	ILE	0	-0.005	-0.006	37.291	0.051	0.051	0.000	0.000	0.000	0.000
396	A	408	ALA	0	-0.003	-0.005	40.024	0.115	0.115	0.000	0.000	0.000	0.000
397	A	409	PRO	0	-0.019	0.001	43.457	-0.011	-0.011	0.000	0.000	0.000	0.000
398	A	410	PHE	0	-0.002	-0.009	45.067	-0.019	-0.019	0.000	0.000	0.000	0.000
399	A	411	ASP	-1	-0.812	-0.873	48.627	-5.724	-5.724	0.000	0.000	0.000	0.000
400	A	412	ASP	-1	-0.847	-0.921	51.662	-5.573	-5.573	0.000	0.000	0.000	0.000
401	A	413	GLU	-1	-0.747	-0.841	49.406	-5.946	-5.946	0.000	0.000	0.000	0.000
402	A	414	ALA	0	-0.014	-0.008	49.626	-0.098	-0.098	0.000	0.000	0.000	0.000
403	A	415	GLU	-1	-0.829	-0.908	49.336	-6.143	-6.143	0.000	0.000	0.000	0.000
404	A	416	VAL	0	0.021	0.002	44.707	-0.109	-0.109	0.000	0.000	0.000	0.000
405	A	417	VAL	0	0.003	0.002	45.493	-0.147	-0.147	0.000	0.000	0.000	0.000
406	A	418	LYS	1	0.924	0.966	45.517	5.639	5.639	0.000	0.000	0.000	0.000
407	A	419	ARG	1	0.766	0.846	44.829	6.396	6.396	0.000	0.000	0.000	0.000
408	A	420	VAL	0	-0.014	0.004	39.969	-0.188	-0.188	0.000	0.000	0.000	0.000
409	A	421	ASN	0	-0.012	-0.010	41.028	-0.297	-0.297	0.000	0.000	0.000	0.000
410	A	422	ASP	-1	-0.836	-0.875	42.717	-6.893	-6.893	0.000	0.000	0.000	0.000
411	A	423	SER	0	0.016	0.007	37.280	-0.169	-0.169	0.000	0.000	0.000	0.000
412	A	424	ALA	0	-0.011	-0.002	37.899	0.104	0.104	0.000	0.000	0.000	0.000
413	A	425	TYR	0	-0.026	-0.019	31.027	-0.066	-0.066	0.000	0.000	0.000	0.000
414	A	426	GLY	0	0.097	0.036	35.203	0.223	0.223	0.000	0.000	0.000	0.000
415	A	427	LEU	0	-0.020	0.002	28.823	0.072	0.072	0.000	0.000	0.000	0.000
416	A	428	ALA	0	-0.020	-0.017	32.203	0.095	0.095	0.000	0.000	0.000	0.000
417	A	429	ALA	0	0.054	0.027	34.091	0.039	0.039	0.000	0.000	0.000	0.000
418	A	430	SER	0	-0.035	-0.011	35.018	-0.006	-0.006	0.000	0.000	0.000	0.000
419	A	431	ILE	0	0.012	0.008	37.120	0.095	0.095	0.000	0.000	0.000	0.000
420	A	432	TRP	0	0.032	0.023	35.408	0.009	0.009	0.000	0.000	0.000	0.000
421	A	433	THR	0	-0.030	-0.063	41.922	0.146	0.146	0.000	0.000	0.000	0.000
422	A	434	THR	0	0.000	-0.007	45.142	-0.031	-0.031	0.000	0.000	0.000	0.000
423	A	435	GLN	0	-0.067	-0.015	47.454	0.166	0.166	0.000	0.000	0.000	0.000
424	A	436	LEU	0	0.044	0.020	48.901	-0.060	-0.060	0.000	0.000	0.000	0.000
425	A	437	ALA	0	-0.009	-0.019	49.453	-0.052	-0.052	0.000	0.000	0.000	0.000
426	A	438	ARG	1	0.793	0.887	48.005	5.958	5.958	0.000	0.000	0.000	0.000
427	A	439	GLY	0	0.065	0.021	45.594	-0.068	-0.068	0.000	0.000	0.000	0.000
428	A	440	HIS	0	0.007	0.004	45.403	-0.149	-0.149	0.000	0.000	0.000	0.000
429	A	441	ARG	1	0.794	0.863	47.053	5.646	5.646	0.000	0.000	0.000	0.000
430	A	442	VAL	0	0.020	0.023	44.466	0.013	0.013	0.000	0.000	0.000	0.000
431	A	443	ALA	0	0.041	0.020	42.430	-0.072	-0.072	0.000	0.000	0.000	0.000
432	A	444	LYS	1	0.908	0.953	43.365	5.886	5.886	0.000	0.000	0.000	0.000
433	A	445	GLN	0	-0.071	-0.047	45.647	0.144	0.144	0.000	0.000	0.000	0.000
434	A	446	ILE	0	-0.004	0.013	40.037	0.009	0.009	0.000	0.000	0.000	0.000
435	A	447	GLU	-1	-0.875	-0.923	41.669	-6.752	-6.752	0.000	0.000	0.000	0.000
436	A	448	THR	0	-0.081	-0.058	36.431	-0.100	-0.100	0.000	0.000	0.000	0.000
437	A	449	GLY	0	-0.043	-0.004	35.355	0.139	0.139	0.000	0.000	0.000	0.000
438	A	450	ILE	0	-0.032	-0.014	31.886	0.009	0.009	0.000	0.000	0.000	0.000
439	A	451	VAL	0	0.002	0.013	35.630	0.026	0.026	0.000	0.000	0.000	0.000
440	A	452	TRP	0	-0.030	-0.005	30.238	-0.047	-0.047	0.000	0.000	0.000	0.000
441	A	453	VAL	0	0.011	-0.007	37.099	0.085	0.085	0.000	0.000	0.000	0.000
442	A	454	ASN	0	-0.045	-0.034	39.278	-0.049	-0.049	0.000	0.000	0.000	0.000
443	A	455	ALA	0	0.030	0.021	34.556	-0.102	-0.102	0.000	0.000	0.000	0.000
444	A	456	TRP	0	0.004	-0.023	26.064	0.038	0.038	0.000	0.000	0.000	0.000
445	A	457	PHE	0	-0.015	0.003	23.312	-0.137	-0.137	0.000	0.000	0.000	0.000
446	A	458	VAL	0	0.015	0.021	28.279	-0.238	-0.238	0.000	0.000	0.000	0.000
447	A	459	ARG	1	0.887	0.948	27.075	9.647	9.647	0.000	0.000	0.000	0.000
448	A	460	ASP	-1	-0.753	-0.837	28.967	-8.488	-8.488	0.000	0.000	0.000	0.000
449	A	461	LEU	0	0.019	0.016	25.478	0.098	0.098	0.000	0.000	0.000	0.000
450	A	462	ARG	1	0.886	0.909	29.758	7.912	7.912	0.000	0.000	0.000	0.000
451	A	463	THR	0	-0.086	-0.052	32.764	0.168	0.168	0.000	0.000	0.000	0.000
452	A	464	PRO	0	-0.017	-0.003	32.646	-0.221	-0.221	0.000	0.000	0.000	0.000
453	A	465	PHE	0	-0.023	-0.014	26.784	0.109	0.109	0.000	0.000	0.000	0.000
454	A	466	GLY	0	0.077	0.027	30.812	-0.085	-0.085	0.000	0.000	0.000	0.000
455	A	467	GLY	0	0.018	0.001	31.798	0.174	0.174	0.000	0.000	0.000	0.000
456	A	468	THR	0	-0.038	-0.019	33.621	0.210	0.210	0.000	0.000	0.000	0.000
457	A	469	LYS	1	0.889	0.937	36.157	7.052	7.052	0.000	0.000	0.000	0.000
458	A	470	LEU	0	0.016	0.008	34.215	-0.114	-0.114	0.000	0.000	0.000	0.000
459	A	471	SER	0	-0.034	-0.024	31.925	-0.186	-0.186	0.000	0.000	0.000	0.000
460	A	472	GLY	0	-0.055	-0.029	31.368	-0.267	-0.267	0.000	0.000	0.000	0.000
461	A	473	LEU	0	-0.006	0.012	32.275	0.311	0.311	0.000	0.000	0.000	0.000
462	A	474	GLY	0	0.108	0.067	32.565	-0.222	-0.222	0.000	0.000	0.000	0.000
463	A	475	ARG	1	0.784	0.878	32.872	8.251	8.251	0.000	0.000	0.000	0.000
464	A	476	GLU	-1	-0.672	-0.785	27.182	-10.333	-10.333	0.000	0.000	0.000	0.000
465	A	477	GLY	0	0.039	0.007	30.184	0.076	0.076	0.000	0.000	0.000	0.000
466	A	478	GLY	0	-0.001	-0.015	31.039	0.240	0.240	0.000	0.000	0.000	0.000
467	A	479	ARG	1	0.970	0.971	33.225	7.097	7.097	0.000	0.000	0.000	0.000
468	A	480	HIS	0	0.000	0.016	33.997	0.050	0.050	0.000	0.000	0.000	0.000
469	A	481	SER	0	0.070	0.045	28.958	-0.013	-0.013	0.000	0.000	0.000	0.000
470	A	482	LEU	0	-0.019	-0.015	31.441	-0.090	-0.090	0.000	0.000	0.000	0.000
471	A	483	ASP	-1	-0.837	-0.903	33.467	-7.509	-7.509	0.000	0.000	0.000	0.000
472	A	484	PHE	0	-0.015	0.005	28.807	-0.035	-0.035	0.000	0.000	0.000	0.000
473	A	485	TYR	0	-0.060	-0.067	26.316	-0.184	-0.184	0.000	0.000	0.000	0.000
474	A	486	SER	0	-0.020	-0.032	31.115	-0.137	-0.137	0.000	0.000	0.000	0.000
475	A	487	GLU	-1	-0.861	-0.921	34.341	-7.717	-7.717	0.000	0.000	0.000	0.000
476	A	488	LEU	0	-0.022	-0.013	37.322	0.063	0.063	0.000	0.000	0.000	0.000
477	A	489	THR	0	-0.066	-0.048	40.402	0.036	0.036	0.000	0.000	0.000	0.000
478	A	490	ASN	0	0.006	0.007	43.666	-0.018	-0.018	0.000	0.000	0.000	0.000
479	A	491	VAL	0	-0.034	-0.010	46.256	0.063	0.063	0.000	0.000	0.000	0.000
480	A	492	CYS	0	-0.031	-0.019	48.896	0.083	0.083	0.000	0.000	0.000	0.000
481	A	493	VAL	0	-0.022	-0.016	52.430	0.004	0.004	0.000	0.000	0.000	0.000
482	A	494	ARG	1	0.803	0.865	55.109	4.830	4.830	0.000	0.000	0.000	0.000
483	A	495	ILE	0	-0.044	-0.032	57.949	-0.038	-0.038	0.000	0.000	0.000	0.000
484	A	496	ALA	-1	-0.753	-0.821	60.657	-4.704	-4.704	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:GLN)