FMO DATABASE

FMODB ID: GRL71

Calculation Name: 2NQR-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2NQR

Chain ID: A

ChEMBL ID:

UniProt ID: P12281

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	404
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5678463.536122
FMO2-HF: Nuclear repulsion	5526440.650714
FMO2-HF: Total energy	-152022.885408
FMO2-MP2: Total energy	-152465.81823

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:7:LEU)

Summations of interaction energy for fragment #1(A:7:LEU)

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.
-63.008	-57	11.438	-9.095	-8.35	-0.11

Interaction energy analysis for fragmet #1(A:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.769 / q_NPA : 0.872

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	9	SER	0	0.019	0.006	3.691	-8.152	-6.706	-0.004	-0.684	-0.758	-0.001
269	A	275	LYS	1	0.946	0.957	3.214	36.082	37.332	0.039	-0.559	-0.729	-0.002
270	A	276	LEU	0	0.079	0.048	1.781	-49.125	-48.932	10.471	-6.423	-4.241	-0.090
271	A	277	ALA	0	-0.109	-0.056	2.208	-12.237	-10.107	0.788	-1.209	-1.708	-0.014
272	A	278	ILE	0	0.063	0.045	3.114	8.542	8.779	0.079	-0.012	-0.304	-0.002
276	A	282	LYS	1	0.931	0.947	4.679	38.707	38.786	-0.001	-0.002	-0.076	0.000
339	A	345	ARG	1	0.797	0.877	4.492	28.068	28.142	-0.001	-0.007	-0.067	0.000
382	A	388	ARG	1	0.873	0.935	2.997	53.068	53.667	0.067	-0.199	-0.467	-0.001
4	A	10	LEU	0	0.042	0.019	6.043	0.725	0.725	0.000	0.000	0.000	0.000
5	A	11	ASP	-1	-0.824	-0.921	8.228	-21.454	-21.454	0.000	0.000	0.000	0.000
6	A	12	THR	0	-0.041	-0.014	8.251	0.475	0.475	0.000	0.000	0.000	0.000
7	A	13	ALA	0	0.032	0.013	7.873	1.660	1.660	0.000	0.000	0.000	0.000
8	A	14	LEU	0	0.022	0.008	9.866	2.097	2.097	0.000	0.000	0.000	0.000
9	A	15	ASN	0	-0.021	-0.010	13.103	2.966	2.966	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.902	-0.951	11.881	-20.105	-20.105	0.000	0.000	0.000	0.000
11	A	17	MET	0	-0.020	-0.003	13.303	0.853	0.853	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.018	0.005	15.774	1.349	1.349	0.000	0.000	0.000	0.000
13	A	19	SER	0	-0.115	-0.051	16.982	1.231	1.231	0.000	0.000	0.000	0.000
14	A	20	ARG	1	0.907	0.958	16.267	18.223	18.223	0.000	0.000	0.000	0.000
15	A	21	VAL	0	0.015	0.023	19.906	0.723	0.723	0.000	0.000	0.000	0.000
16	A	22	THR	0	-0.023	-0.020	22.345	0.176	0.176	0.000	0.000	0.000	0.000
17	A	23	PRO	0	-0.025	-0.018	26.083	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	24	LEU	0	-0.029	0.001	27.979	0.268	0.268	0.000	0.000	0.000	0.000
19	A	25	THR	0	0.010	-0.003	30.945	0.099	0.099	0.000	0.000	0.000	0.000
20	A	26	ALA	0	-0.021	-0.002	34.452	0.288	0.288	0.000	0.000	0.000	0.000
21	A	27	GLN	0	0.000	-0.004	35.971	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	28	GLU	-1	-0.805	-0.878	38.173	-8.160	-8.160	0.000	0.000	0.000	0.000
23	A	29	THR	0	-0.002	-0.001	41.238	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.012	-0.002	40.153	0.070	0.070	0.000	0.000	0.000	0.000
25	A	31	PRO	0	0.084	0.032	44.150	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.030	0.020	44.095	-0.190	-0.190	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.030	-0.014	43.304	-0.166	-0.166	0.000	0.000	0.000	0.000
28	A	34	GLN	0	-0.039	-0.024	42.101	0.040	0.040	0.000	0.000	0.000	0.000
29	A	35	CYS	0	-0.032	-0.011	39.741	-0.211	-0.211	0.000	0.000	0.000	0.000
30	A	36	PHE	0	0.004	0.001	35.332	-0.221	-0.221	0.000	0.000	0.000	0.000
31	A	37	GLY	0	-0.050	-0.027	34.154	-0.112	-0.112	0.000	0.000	0.000	0.000
32	A	38	ARG	1	0.752	0.857	33.130	8.437	8.437	0.000	0.000	0.000	0.000
33	A	39	ILE	0	-0.006	0.008	30.658	0.026	0.026	0.000	0.000	0.000	0.000
34	A	40	LEU	0	0.004	0.015	34.381	0.156	0.156	0.000	0.000	0.000	0.000
35	A	41	ALA	0	-0.002	-0.011	36.442	-0.226	-0.226	0.000	0.000	0.000	0.000
36	A	42	SER	0	-0.060	-0.047	38.042	0.112	0.112	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.861	-0.920	40.169	-8.072	-8.072	0.000	0.000	0.000	0.000
38	A	44	VAL	0	-0.015	-0.005	42.134	0.190	0.190	0.000	0.000	0.000	0.000
39	A	45	VAL	0	-0.001	-0.001	44.661	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	46	SER	0	0.029	0.008	47.811	0.051	0.051	0.000	0.000	0.000	0.000
41	A	47	PRO	0	-0.025	-0.007	50.607	0.073	0.073	0.000	0.000	0.000	0.000
42	A	48	LEU	0	-0.060	-0.024	53.839	0.161	0.161	0.000	0.000	0.000	0.000
43	A	49	ASP	-1	-0.800	-0.877	54.179	-5.780	-5.780	0.000	0.000	0.000	0.000
44	A	50	VAL	0	-0.009	0.012	51.960	0.077	0.077	0.000	0.000	0.000	0.000
45	A	51	PRO	0	0.013	-0.006	54.449	-0.070	-0.070	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.084	0.031	57.173	0.019	0.019	0.000	0.000	0.000	0.000
47	A	53	PHE	0	-0.062	-0.044	59.609	0.088	0.088	0.000	0.000	0.000	0.000
48	A	54	ASP	-1	-0.767	-0.862	61.625	-5.202	-5.202	0.000	0.000	0.000	0.000
49	A	55	ASN	0	-0.082	-0.054	59.809	0.053	0.053	0.000	0.000	0.000	0.000
50	A	56	SER	0	0.030	0.007	63.359	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	57	ALA	0	-0.039	-0.024	60.737	-0.070	-0.070	0.000	0.000	0.000	0.000
52	A	58	MET	0	-0.014	0.001	61.808	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	59	ASP	-1	-0.771	-0.848	64.642	-4.850	-4.850	0.000	0.000	0.000	0.000
54	A	60	GLY	0	-0.012	-0.013	67.514	0.019	0.019	0.000	0.000	0.000	0.000
55	A	61	TYR	0	-0.004	0.008	70.529	0.061	0.061	0.000	0.000	0.000	0.000
56	A	62	ALA	0	0.037	0.023	71.397	-0.047	-0.047	0.000	0.000	0.000	0.000
57	A	63	VAL	0	-0.014	-0.018	72.630	0.080	0.080	0.000	0.000	0.000	0.000
58	A	64	ARG	1	0.866	0.906	73.831	4.079	4.079	0.000	0.000	0.000	0.000
59	A	65	LEU	0	-0.001	-0.016	72.050	0.032	0.032	0.000	0.000	0.000	0.000
60	A	66	ALA	0	0.010	-0.001	76.139	0.040	0.040	0.000	0.000	0.000	0.000
61	A	67	ASP	-1	-0.782	-0.875	79.284	-3.993	-3.993	0.000	0.000	0.000	0.000
62	A	68	ILE	0	-0.007	0.007	75.697	0.045	0.045	0.000	0.000	0.000	0.000
63	A	69	ALA	0	-0.021	-0.010	79.130	0.033	0.033	0.000	0.000	0.000	0.000
64	A	70	SER	0	-0.046	-0.028	80.981	0.057	0.057	0.000	0.000	0.000	0.000
65	A	71	GLY	0	-0.017	-0.013	82.541	0.053	0.053	0.000	0.000	0.000	0.000
66	A	72	GLN	0	-0.073	-0.031	83.539	0.041	0.041	0.000	0.000	0.000	0.000
67	A	73	PRO	0	-0.040	-0.020	82.938	-0.055	-0.055	0.000	0.000	0.000	0.000
68	A	74	LEU	0	0.010	0.021	79.064	0.036	0.036	0.000	0.000	0.000	0.000
69	A	75	PRO	0	0.017	0.011	81.856	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	76	VAL	0	-0.018	-0.009	78.420	-0.050	-0.050	0.000	0.000	0.000	0.000
71	A	77	ALA	0	-0.004	0.006	80.670	0.036	0.036	0.000	0.000	0.000	0.000
72	A	78	GLY	0	0.023	0.011	78.813	0.019	0.019	0.000	0.000	0.000	0.000
73	A	79	LYS	1	0.850	0.930	72.364	4.448	4.448	0.000	0.000	0.000	0.000
74	A	80	SER	0	0.003	0.010	70.041	0.015	0.015	0.000	0.000	0.000	0.000
75	A	81	PHE	0	0.033	-0.018	69.192	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	82	ALA	0	0.027	0.017	63.772	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	83	GLY	0	0.018	0.007	65.495	0.023	0.023	0.000	0.000	0.000	0.000
78	A	84	GLN	0	-0.041	-0.025	66.394	0.019	0.019	0.000	0.000	0.000	0.000
79	A	85	PRO	0	0.015	0.010	68.131	0.040	0.040	0.000	0.000	0.000	0.000
80	A	86	TYR	0	-0.053	-0.039	70.770	0.046	0.046	0.000	0.000	0.000	0.000
81	A	87	HIS	1	0.843	0.907	71.560	4.445	4.445	0.000	0.000	0.000	0.000
82	A	88	GLY	0	0.039	0.036	76.298	0.039	0.039	0.000	0.000	0.000	0.000
83	A	89	GLU	-1	-0.879	-0.938	79.392	-3.941	-3.941	0.000	0.000	0.000	0.000
84	A	90	TRP	0	-0.052	-0.039	74.458	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	91	PRO	0	0.002	0.011	80.850	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	92	ALA	0	0.060	0.040	82.273	-0.053	-0.053	0.000	0.000	0.000	0.000
87	A	93	GLY	0	-0.003	-0.011	83.345	0.034	0.034	0.000	0.000	0.000	0.000
88	A	94	THR	0	-0.031	-0.017	80.904	0.031	0.031	0.000	0.000	0.000	0.000
89	A	95	CYS	0	-0.060	0.006	76.894	-0.058	-0.058	0.000	0.000	0.000	0.000
90	A	96	ILE	0	0.042	0.027	74.250	0.036	0.036	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.837	0.916	70.681	4.458	4.458	0.000	0.000	0.000	0.000
92	A	98	ILE	0	-0.022	-0.016	68.288	0.004	0.004	0.000	0.000	0.000	0.000
93	A	99	MET	0	-0.031	-0.004	67.295	0.051	0.051	0.000	0.000	0.000	0.000
94	A	100	THR	0	0.037	-0.014	61.368	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	101	GLY	0	-0.002	-0.002	61.895	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	102	ALA	0	-0.060	-0.021	62.576	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	103	PRO	0	0.001	-0.008	65.471	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	104	VAL	0	0.008	0.003	66.481	0.077	0.077	0.000	0.000	0.000	0.000
99	A	105	PRO	0	-0.011	0.007	68.874	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	106	GLU	-1	-0.813	-0.922	72.227	-4.494	-4.494	0.000	0.000	0.000	0.000
101	A	107	GLY	0	-0.024	-0.012	72.949	0.064	0.064	0.000	0.000	0.000	0.000
102	A	108	CYS	0	-0.074	-0.017	70.343	0.032	0.032	0.000	0.000	0.000	0.000
103	A	109	GLU	-1	-0.876	-0.917	70.754	-4.420	-4.420	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.008	-0.013	69.012	-0.078	-0.078	0.000	0.000	0.000	0.000
105	A	111	VAL	0	0.031	0.011	67.399	0.065	0.065	0.000	0.000	0.000	0.000
106	A	112	VAL	0	-0.026	0.000	68.681	-0.056	-0.056	0.000	0.000	0.000	0.000
107	A	113	MET	0	0.006	0.008	66.143	0.000	0.000	0.000	0.000	0.000	0.000
108	A	114	GLN	0	0.040	0.011	69.166	0.030	0.030	0.000	0.000	0.000	0.000
109	A	115	GLU	-1	-0.850	-0.915	68.110	-4.692	-4.692	0.000	0.000	0.000	0.000
110	A	116	GLN	0	-0.028	-0.018	68.858	0.011	0.011	0.000	0.000	0.000	0.000
111	A	117	THR	0	-0.122	-0.064	72.724	0.056	0.056	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.859	-0.925	75.967	-4.093	-4.093	0.000	0.000	0.000	0.000
113	A	119	GLN	0	-0.041	-0.027	79.233	0.052	0.052	0.000	0.000	0.000	0.000
114	A	120	MET	0	-0.013	-0.009	81.710	0.007	0.007	0.000	0.000	0.000	0.000
115	A	121	ASP	-1	-0.890	-0.923	85.236	-3.668	-3.668	0.000	0.000	0.000	0.000
116	A	122	ASN	0	-0.062	-0.053	87.333	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	123	GLY	0	-0.008	-0.005	84.212	0.003	0.003	0.000	0.000	0.000	0.000
118	A	124	VAL	0	0.011	0.003	77.470	0.001	0.001	0.000	0.000	0.000	0.000
119	A	125	ARG	1	0.968	0.995	80.132	3.998	3.998	0.000	0.000	0.000	0.000
120	A	126	PHE	0	0.039	-0.002	74.850	-0.061	-0.061	0.000	0.000	0.000	0.000
121	A	127	THR	0	-0.078	-0.063	75.255	0.035	0.035	0.000	0.000	0.000	0.000
122	A	128	ALA	0	-0.007	0.007	71.708	0.001	0.001	0.000	0.000	0.000	0.000
123	A	129	GLU	-1	-0.926	-0.971	70.468	-4.562	-4.562	0.000	0.000	0.000	0.000
124	A	130	VAL	0	-0.015	-0.006	71.216	-0.058	-0.058	0.000	0.000	0.000	0.000
125	A	131	ARG	1	0.940	0.971	64.863	4.915	4.915	0.000	0.000	0.000	0.000
126	A	132	SER	0	0.020	-0.005	68.779	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	133	GLY	0	-0.010	-0.009	65.985	-0.072	-0.072	0.000	0.000	0.000	0.000
128	A	134	GLN	0	0.017	0.022	64.859	-0.096	-0.096	0.000	0.000	0.000	0.000
129	A	135	ASN	0	-0.050	-0.049	63.324	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	136	ILE	0	-0.022	0.008	64.047	0.014	0.014	0.000	0.000	0.000	0.000
131	A	137	ARG	1	0.937	0.990	54.954	5.678	5.678	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.874	0.921	59.375	5.165	5.165	0.000	0.000	0.000	0.000
133	A	139	ARG	1	0.869	0.912	58.607	5.251	5.251	0.000	0.000	0.000	0.000
134	A	140	GLY	0	-0.013	-0.005	55.629	0.010	0.010	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.918	-0.947	54.518	-5.767	-5.767	0.000	0.000	0.000	0.000
136	A	142	ASN	0	-0.082	-0.030	49.519	-0.179	-0.179	0.000	0.000	0.000	0.000
137	A	143	ILE	0	0.045	0.014	47.918	-0.146	-0.146	0.000	0.000	0.000	0.000
138	A	144	SER	0	0.008	0.010	51.252	0.122	0.122	0.000	0.000	0.000	0.000
139	A	145	ALA	0	0.002	-0.008	52.158	-0.119	-0.119	0.000	0.000	0.000	0.000
140	A	146	GLY	0	-0.026	-0.015	52.283	0.023	0.023	0.000	0.000	0.000	0.000
141	A	147	ALA	0	-0.019	0.004	48.333	-0.103	-0.103	0.000	0.000	0.000	0.000
142	A	148	VAL	0	-0.005	-0.008	43.464	0.018	0.018	0.000	0.000	0.000	0.000
143	A	149	VAL	0	-0.037	-0.016	44.356	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	150	PHE	0	0.025	-0.001	39.794	-0.134	-0.134	0.000	0.000	0.000	0.000
145	A	151	PRO	0	0.029	0.031	36.756	0.137	0.137	0.000	0.000	0.000	0.000
146	A	152	ALA	0	0.035	0.022	36.892	-0.137	-0.137	0.000	0.000	0.000	0.000
147	A	153	GLY	0	0.022	-0.003	33.136	-0.186	-0.186	0.000	0.000	0.000	0.000
148	A	154	THR	0	-0.030	-0.026	32.653	-0.323	-0.323	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.918	0.966	30.549	10.278	10.278	0.000	0.000	0.000	0.000
150	A	156	LEU	0	0.009	0.016	33.889	0.109	0.109	0.000	0.000	0.000	0.000
151	A	157	THR	0	-0.057	-0.061	34.988	-0.110	-0.110	0.000	0.000	0.000	0.000
152	A	158	THR	0	0.006	-0.023	38.056	0.138	0.138	0.000	0.000	0.000	0.000
153	A	159	ALA	0	-0.023	0.006	38.914	0.213	0.213	0.000	0.000	0.000	0.000
154	A	160	GLU	-1	-0.765	-0.860	37.789	-8.358	-8.358	0.000	0.000	0.000	0.000
155	A	161	LEU	0	-0.007	0.005	40.355	0.221	0.221	0.000	0.000	0.000	0.000
156	A	162	PRO	0	-0.012	-0.015	43.528	0.186	0.186	0.000	0.000	0.000	0.000
157	A	163	VAL	0	0.021	0.024	44.753	0.184	0.184	0.000	0.000	0.000	0.000
158	A	164	ILE	0	0.021	0.019	42.207	0.146	0.146	0.000	0.000	0.000	0.000
159	A	165	ALA	0	0.017	0.008	46.659	0.138	0.138	0.000	0.000	0.000	0.000
160	A	166	SER	0	-0.113	-0.064	49.487	0.177	0.177	0.000	0.000	0.000	0.000
161	A	167	LEU	0	0.002	-0.010	47.281	0.121	0.121	0.000	0.000	0.000	0.000
162	A	168	GLY	0	-0.015	-0.009	51.519	0.079	0.079	0.000	0.000	0.000	0.000
163	A	169	ILE	0	-0.055	-0.010	47.382	0.045	0.045	0.000	0.000	0.000	0.000
164	A	170	ALA	0	0.028	0.005	49.212	-0.082	-0.082	0.000	0.000	0.000	0.000
165	A	171	GLU	-1	-0.959	-0.991	46.487	-6.690	-6.690	0.000	0.000	0.000	0.000
166	A	172	VAL	0	0.013	0.002	42.000	0.061	0.061	0.000	0.000	0.000	0.000
167	A	173	PRO	0	0.021	0.029	41.560	-0.063	-0.063	0.000	0.000	0.000	0.000
168	A	174	VAL	0	0.001	-0.012	37.384	-0.149	-0.149	0.000	0.000	0.000	0.000
169	A	175	ILE	0	0.011	0.009	32.439	0.122	0.122	0.000	0.000	0.000	0.000
170	A	176	ARG	1	0.773	0.856	30.879	10.008	10.008	0.000	0.000	0.000	0.000
171	A	177	LYS	1	0.958	0.981	32.257	8.923	8.923	0.000	0.000	0.000	0.000
172	A	178	VAL	0	0.006	0.006	25.825	0.051	0.051	0.000	0.000	0.000	0.000
173	A	179	ARG	1	0.806	0.906	29.272	9.553	9.553	0.000	0.000	0.000	0.000
174	A	180	VAL	0	-0.011	-0.018	24.158	-0.391	-0.391	0.000	0.000	0.000	0.000
175	A	181	ALA	0	0.033	0.039	26.386	0.346	0.346	0.000	0.000	0.000	0.000
176	A	182	LEU	0	-0.041	-0.020	23.378	-0.676	-0.676	0.000	0.000	0.000	0.000
177	A	183	PHE	0	0.011	0.002	23.867	0.482	0.482	0.000	0.000	0.000	0.000
178	A	184	SER	0	-0.022	-0.014	23.245	-0.663	-0.663	0.000	0.000	0.000	0.000
179	A	185	THR	0	-0.045	-0.040	22.851	0.353	0.353	0.000	0.000	0.000	0.000
180	A	186	GLY	0	0.065	0.034	24.043	-0.540	-0.540	0.000	0.000	0.000	0.000
181	A	187	ASP	-1	-0.913	-0.949	25.780	-10.824	-10.824	0.000	0.000	0.000	0.000
182	A	188	GLU	-1	-0.873	-0.942	23.407	-12.664	-12.664	0.000	0.000	0.000	0.000
183	A	189	LEU	0	-0.059	-0.019	24.128	0.076	0.076	0.000	0.000	0.000	0.000
184	A	190	GLN	0	0.021	0.018	28.175	0.271	0.271	0.000	0.000	0.000	0.000
185	A	191	LEU	0	0.011	-0.016	30.879	-0.272	-0.272	0.000	0.000	0.000	0.000
186	A	192	PRO	0	-0.004	-0.027	31.385	0.235	0.235	0.000	0.000	0.000	0.000
187	A	193	GLY	0	-0.012	0.004	34.127	0.153	0.153	0.000	0.000	0.000	0.000
188	A	194	GLN	0	-0.006	0.019	36.220	0.405	0.405	0.000	0.000	0.000	0.000
189	A	195	PRO	0	-0.016	-0.003	37.071	-0.154	-0.154	0.000	0.000	0.000	0.000
190	A	196	LEU	0	-0.018	0.001	31.603	-0.093	-0.093	0.000	0.000	0.000	0.000
191	A	197	GLY	0	0.003	0.003	34.788	0.243	0.243	0.000	0.000	0.000	0.000
192	A	198	ASP	-1	-0.942	-0.995	33.671	-9.671	-9.671	0.000	0.000	0.000	0.000
193	A	199	GLY	0	0.012	0.021	30.279	-0.046	-0.046	0.000	0.000	0.000	0.000
194	A	200	GLN	0	-0.063	-0.023	28.865	-0.149	-0.149	0.000	0.000	0.000	0.000
195	A	201	ILE	0	-0.035	-0.022	24.151	0.031	0.031	0.000	0.000	0.000	0.000
196	A	202	TYR	0	-0.039	-0.036	28.716	0.082	0.082	0.000	0.000	0.000	0.000
197	A	203	ASP	-1	-0.767	-0.864	25.527	-12.602	-12.602	0.000	0.000	0.000	0.000
198	A	204	THR	0	-0.010	-0.009	23.567	0.294	0.294	0.000	0.000	0.000	0.000
199	A	205	ASN	0	-0.051	-0.033	19.775	0.390	0.390	0.000	0.000	0.000	0.000
200	A	206	ARG	1	0.850	0.933	23.044	11.018	11.018	0.000	0.000	0.000	0.000
201	A	207	LEU	0	0.001	0.005	25.252	0.229	0.229	0.000	0.000	0.000	0.000
202	A	208	ALA	0	0.018	0.001	23.459	0.122	0.122	0.000	0.000	0.000	0.000
203	A	209	VAL	0	0.013	-0.009	20.955	-0.077	-0.077	0.000	0.000	0.000	0.000
204	A	210	HIS	0	-0.006	0.015	23.769	-0.185	-0.185	0.000	0.000	0.000	0.000
205	A	211	LEU	0	0.012	0.004	27.427	0.190	0.190	0.000	0.000	0.000	0.000
206	A	212	MET	0	-0.035	-0.017	20.772	-0.061	-0.061	0.000	0.000	0.000	0.000
207	A	213	LEU	0	-0.001	-0.001	23.696	-0.036	-0.036	0.000	0.000	0.000	0.000
208	A	214	GLU	-1	-0.865	-0.927	26.589	-9.565	-9.565	0.000	0.000	0.000	0.000
209	A	215	GLN	0	-0.049	-0.023	28.372	0.384	0.384	0.000	0.000	0.000	0.000
210	A	216	LEU	0	-0.069	-0.029	23.355	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	217	GLY	0	-0.024	-0.005	28.011	0.033	0.033	0.000	0.000	0.000	0.000
212	A	218	CYS	0	-0.061	-0.028	27.289	0.105	0.105	0.000	0.000	0.000	0.000
213	A	219	GLU	-1	-0.894	-0.947	29.909	-8.798	-8.798	0.000	0.000	0.000	0.000
214	A	220	VAL	0	-0.011	-0.009	28.140	-0.336	-0.336	0.000	0.000	0.000	0.000
215	A	221	ILE	0	0.005	0.012	29.708	0.331	0.331	0.000	0.000	0.000	0.000
216	A	222	ASN	0	-0.002	-0.026	28.705	-0.426	-0.426	0.000	0.000	0.000	0.000
217	A	223	LEU	0	0.010	0.012	28.778	0.252	0.252	0.000	0.000	0.000	0.000
218	A	224	GLY	0	-0.017	-0.004	29.855	0.168	0.168	0.000	0.000	0.000	0.000
219	A	225	ILE	0	-0.024	-0.020	27.773	-0.429	-0.429	0.000	0.000	0.000	0.000
220	A	226	ILE	0	-0.035	-0.016	27.167	0.408	0.408	0.000	0.000	0.000	0.000
221	A	227	ARG	1	0.912	0.946	28.268	9.074	9.074	0.000	0.000	0.000	0.000
222	A	228	ASP	-1	-0.853	-0.922	27.307	-10.876	-10.876	0.000	0.000	0.000	0.000
223	A	229	ASP	-1	-0.787	-0.884	28.257	-9.904	-9.904	0.000	0.000	0.000	0.000
224	A	230	PRO	0	0.011	-0.028	27.592	-0.152	-0.152	0.000	0.000	0.000	0.000
225	A	231	HIS	0	-0.043	-0.020	28.680	-0.144	-0.144	0.000	0.000	0.000	0.000
226	A	232	ALA	0	0.000	-0.005	30.865	0.056	0.056	0.000	0.000	0.000	0.000
227	A	233	LEU	0	0.012	0.019	23.404	-0.111	-0.111	0.000	0.000	0.000	0.000
228	A	234	ARG	1	0.812	0.860	27.174	10.708	10.708	0.000	0.000	0.000	0.000
229	A	235	ALA	0	-0.017	-0.003	28.763	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	236	ALA	0	0.035	0.023	27.814	0.092	0.092	0.000	0.000	0.000	0.000
231	A	237	PHE	0	0.005	-0.009	21.091	-0.195	-0.195	0.000	0.000	0.000	0.000
232	A	238	ILE	0	-0.017	-0.003	27.001	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	239	GLU	-1	-0.910	-0.949	30.250	-9.397	-9.397	0.000	0.000	0.000	0.000
234	A	240	ALA	0	0.011	0.001	26.717	0.063	0.063	0.000	0.000	0.000	0.000
235	A	241	ASP	-1	-0.762	-0.859	26.738	-11.648	-11.648	0.000	0.000	0.000	0.000
236	A	242	SER	0	-0.089	-0.048	28.189	0.237	0.237	0.000	0.000	0.000	0.000
237	A	243	GLN	0	-0.015	-0.007	30.842	0.398	0.398	0.000	0.000	0.000	0.000
238	A	244	ALA	0	-0.017	-0.002	27.539	0.181	0.181	0.000	0.000	0.000	0.000
239	A	245	ASP	-1	-0.719	-0.814	26.675	-10.877	-10.877	0.000	0.000	0.000	0.000
240	A	246	VAL	0	-0.057	-0.040	21.159	-0.556	-0.556	0.000	0.000	0.000	0.000
241	A	247	VAL	0	0.038	0.030	22.667	0.454	0.454	0.000	0.000	0.000	0.000
242	A	248	ILE	0	-0.023	-0.024	19.358	-0.914	-0.914	0.000	0.000	0.000	0.000
243	A	249	SER	0	0.024	0.029	18.616	0.853	0.853	0.000	0.000	0.000	0.000
244	A	250	SER	0	-0.003	-0.040	18.729	-0.744	-0.744	0.000	0.000	0.000	0.000
245	A	251	GLY	0	-0.001	-0.021	19.016	-0.348	-0.348	0.000	0.000	0.000	0.000
246	A	252	GLY	0	0.056	0.045	19.690	0.523	0.523	0.000	0.000	0.000	0.000
247	A	253	VAL	0	-0.027	-0.013	18.624	-0.141	-0.141	0.000	0.000	0.000	0.000
248	A	254	SER	0	-0.012	-0.016	15.667	-1.601	-1.601	0.000	0.000	0.000	0.000
249	A	255	VAL	0	-0.021	-0.022	11.401	-0.525	-0.525	0.000	0.000	0.000	0.000
250	A	256	GLY	0	-0.066	-0.060	10.753	-3.390	-3.390	0.000	0.000	0.000	0.000
251	A	257	GLU	-1	-0.958	-0.951	12.168	-23.047	-23.047	0.000	0.000	0.000	0.000
252	A	258	ALA	0	-0.012	-0.001	14.797	0.550	0.550	0.000	0.000	0.000	0.000
253	A	259	ASP	-1	-0.770	-0.853	17.394	-15.280	-15.280	0.000	0.000	0.000	0.000
254	A	260	TYR	0	0.046	0.005	20.694	-0.309	-0.309	0.000	0.000	0.000	0.000
255	A	261	THR	0	-0.026	-0.024	20.089	-0.048	-0.048	0.000	0.000	0.000	0.000
256	A	262	LYS	1	0.780	0.899	13.454	19.890	19.890	0.000	0.000	0.000	0.000
257	A	263	THR	0	0.020	-0.006	18.659	0.049	0.049	0.000	0.000	0.000	0.000
258	A	264	ILE	0	0.003	0.017	20.961	0.316	0.316	0.000	0.000	0.000	0.000
259	A	265	LEU	0	-0.020	-0.009	17.095	0.105	0.105	0.000	0.000	0.000	0.000
260	A	266	GLU	-1	-0.902	-0.955	15.366	-18.367	-18.367	0.000	0.000	0.000	0.000
261	A	267	GLU	-1	-0.850	-0.863	19.668	-11.017	-11.017	0.000	0.000	0.000	0.000
262	A	268	LEU	0	-0.030	-0.028	23.194	0.495	0.495	0.000	0.000	0.000	0.000
263	A	269	GLY	0	-0.020	-0.010	21.588	0.308	0.308	0.000	0.000	0.000	0.000
264	A	270	GLU	-1	-0.929	-0.938	18.494	-14.878	-14.878	0.000	0.000	0.000	0.000
265	A	271	ILE	0	-0.061	-0.034	14.941	-0.715	-0.715	0.000	0.000	0.000	0.000
266	A	272	ALA	0	-0.013	0.004	10.721	-0.580	-0.580	0.000	0.000	0.000	0.000
267	A	273	PHE	0	0.058	0.009	10.233	-0.476	-0.476	0.000	0.000	0.000	0.000
268	A	274	TRP	0	0.000	0.007	6.357	-5.004	-5.004	0.000	0.000	0.000	0.000
273	A	279	LYS	1	0.882	0.969	6.787	20.442	20.442	0.000	0.000	0.000	0.000
274	A	280	PRO	0	0.079	0.040	9.698	0.968	0.968	0.000	0.000	0.000	0.000
275	A	281	GLY	0	0.079	0.036	10.468	-0.995	-0.995	0.000	0.000	0.000	0.000
277	A	283	PRO	0	-0.102	-0.036	5.874	-5.886	-5.886	0.000	0.000	0.000	0.000
278	A	284	PHE	0	0.061	0.012	7.961	2.243	2.243	0.000	0.000	0.000	0.000
279	A	285	ALA	0	0.017	0.024	9.773	-1.881	-1.881	0.000	0.000	0.000	0.000
280	A	286	PHE	0	0.028	0.015	12.558	1.003	1.003	0.000	0.000	0.000	0.000
281	A	287	GLY	0	0.060	0.024	14.239	-0.570	-0.570	0.000	0.000	0.000	0.000
282	A	288	LYS	1	0.811	0.921	16.931	13.067	13.067	0.000	0.000	0.000	0.000
283	A	289	LEU	0	0.034	0.038	20.644	-0.090	-0.090	0.000	0.000	0.000	0.000
284	A	290	SER	0	0.018	0.001	23.436	0.188	0.188	0.000	0.000	0.000	0.000
285	A	291	ASN	0	-0.093	-0.067	26.940	0.255	0.255	0.000	0.000	0.000	0.000
286	A	292	SER	0	-0.031	-0.015	25.145	-0.132	-0.132	0.000	0.000	0.000	0.000
287	A	293	TRP	0	-0.026	-0.025	19.471	-0.641	-0.641	0.000	0.000	0.000	0.000
288	A	294	PHE	0	0.047	0.019	16.505	0.323	0.323	0.000	0.000	0.000	0.000
289	A	295	CYS	0	-0.046	-0.025	16.092	-1.274	-1.274	0.000	0.000	0.000	0.000
290	A	296	GLY	0	0.052	0.022	15.198	1.084	1.084	0.000	0.000	0.000	0.000
291	A	297	LEU	0	-0.038	-0.025	13.829	-2.103	-2.103	0.000	0.000	0.000	0.000
292	A	298	PRO	0	-0.028	-0.014	11.933	0.501	0.501	0.000	0.000	0.000	0.000
293	A	299	GLY	0	0.090	0.030	14.316	0.739	0.739	0.000	0.000	0.000	0.000
294	A	300	ASN	0	-0.013	0.008	15.463	0.120	0.120	0.000	0.000	0.000	0.000
295	A	301	PRO	0	0.105	0.052	17.055	-0.886	-0.886	0.000	0.000	0.000	0.000
296	A	302	VAL	0	-0.004	0.010	16.333	-0.201	-0.201	0.000	0.000	0.000	0.000
297	A	303	SER	0	-0.042	-0.039	12.793	-1.285	-1.285	0.000	0.000	0.000	0.000
298	A	304	ALA	0	0.015	0.030	14.226	-1.070	-1.070	0.000	0.000	0.000	0.000
299	A	305	THR	0	0.033	0.010	16.386	0.166	0.166	0.000	0.000	0.000	0.000
300	A	306	LEU	0	-0.025	-0.005	11.870	0.106	0.106	0.000	0.000	0.000	0.000
301	A	307	THR	0	-0.040	-0.043	11.485	-1.241	-1.241	0.000	0.000	0.000	0.000
302	A	308	PHE	0	0.046	0.008	13.623	-0.172	-0.172	0.000	0.000	0.000	0.000
303	A	309	TYR	0	0.014	0.010	17.126	0.354	0.354	0.000	0.000	0.000	0.000
304	A	310	GLN	0	-0.048	-0.042	13.372	-0.019	-0.019	0.000	0.000	0.000	0.000
305	A	311	LEU	0	-0.042	-0.013	10.287	-1.037	-1.037	0.000	0.000	0.000	0.000
306	A	312	VAL	0	0.012	0.003	14.720	0.622	0.622	0.000	0.000	0.000	0.000
307	A	313	GLN	0	0.017	0.012	17.861	1.474	1.474	0.000	0.000	0.000	0.000
308	A	314	PRO	0	0.009	0.002	17.173	0.764	0.764	0.000	0.000	0.000	0.000
309	A	315	LEU	0	-0.006	0.003	17.670	0.482	0.482	0.000	0.000	0.000	0.000
310	A	316	LEU	0	0.022	0.003	19.947	0.683	0.683	0.000	0.000	0.000	0.000
311	A	317	ALA	0	0.005	0.011	22.850	0.651	0.651	0.000	0.000	0.000	0.000
312	A	318	LYS	1	0.915	0.973	22.043	14.582	14.582	0.000	0.000	0.000	0.000
313	A	319	LEU	0	-0.005	-0.014	22.784	0.483	0.483	0.000	0.000	0.000	0.000
314	A	320	SER	0	-0.031	-0.033	25.741	0.570	0.570	0.000	0.000	0.000	0.000
315	A	321	GLY	0	0.038	0.013	28.161	0.416	0.416	0.000	0.000	0.000	0.000
316	A	322	ASN	0	-0.042	-0.015	27.727	0.545	0.545	0.000	0.000	0.000	0.000
317	A	323	THR	0	-0.009	-0.003	28.086	-0.414	-0.414	0.000	0.000	0.000	0.000
318	A	324	ALA	0	-0.035	-0.004	28.420	0.000	0.000	0.000	0.000	0.000	0.000
319	A	325	SER	0	-0.031	-0.026	24.495	-0.510	-0.510	0.000	0.000	0.000	0.000
320	A	326	GLY	0	0.016	0.008	22.203	0.097	0.097	0.000	0.000	0.000	0.000
321	A	327	LEU	0	-0.051	-0.007	19.031	-0.592	-0.592	0.000	0.000	0.000	0.000
322	A	328	PRO	0	0.007	-0.001	20.740	0.630	0.630	0.000	0.000	0.000	0.000
323	A	329	ALA	0	0.040	0.012	21.883	-0.147	-0.147	0.000	0.000	0.000	0.000
324	A	330	ARG	1	0.835	0.892	14.901	18.454	18.454	0.000	0.000	0.000	0.000
325	A	331	GLN	0	-0.004	-0.004	22.274	0.763	0.763	0.000	0.000	0.000	0.000
326	A	332	ARG	1	0.840	0.920	20.874	13.456	13.456	0.000	0.000	0.000	0.000
327	A	333	VAL	0	0.027	0.018	24.156	0.551	0.551	0.000	0.000	0.000	0.000
328	A	334	ARG	1	0.967	0.976	24.892	9.950	9.950	0.000	0.000	0.000	0.000
329	A	335	THR	0	0.000	0.001	22.994	-0.040	-0.040	0.000	0.000	0.000	0.000
330	A	336	ALA	0	0.062	0.043	25.831	0.292	0.292	0.000	0.000	0.000	0.000
331	A	337	SER	0	-0.042	-0.025	25.104	0.188	0.188	0.000	0.000	0.000	0.000
332	A	338	ARG	1	0.815	0.888	23.234	12.665	12.665	0.000	0.000	0.000	0.000
333	A	339	LEU	0	-0.014	-0.002	19.239	-0.043	-0.043	0.000	0.000	0.000	0.000
334	A	340	LYS	1	0.924	0.957	18.815	13.736	13.736	0.000	0.000	0.000	0.000
335	A	341	LYS	1	0.820	0.912	10.841	25.144	25.144	0.000	0.000	0.000	0.000
336	A	342	THR	0	-0.020	-0.006	11.222	0.919	0.919	0.000	0.000	0.000	0.000
337	A	343	PRO	0	0.022	0.021	10.895	-1.679	-1.679	0.000	0.000	0.000	0.000
338	A	344	GLY	0	0.037	0.023	7.105	-0.994	-0.994	0.000	0.000	0.000	0.000
340	A	346	LEU	0	0.004	0.015	6.546	3.523	3.523	0.000	0.000	0.000	0.000
341	A	347	ASP	-1	-0.868	-0.949	9.015	-24.070	-24.070	0.000	0.000	0.000	0.000
342	A	348	PHE	0	0.018	0.022	10.853	1.325	1.325	0.000	0.000	0.000	0.000
343	A	349	GLN	0	-0.045	-0.041	14.311	1.566	1.566	0.000	0.000	0.000	0.000
344	A	350	ARG	1	0.851	0.913	16.115	17.507	17.507	0.000	0.000	0.000	0.000
345	A	351	GLY	0	0.016	-0.007	20.335	0.162	0.162	0.000	0.000	0.000	0.000
346	A	352	VAL	0	0.009	0.013	23.329	0.082	0.082	0.000	0.000	0.000	0.000
347	A	353	LEU	0	0.010	0.002	25.987	0.001	0.001	0.000	0.000	0.000	0.000
348	A	354	GLN	0	0.012	0.003	27.749	0.045	0.045	0.000	0.000	0.000	0.000
349	A	355	ARG	1	0.917	0.964	31.440	8.422	8.422	0.000	0.000	0.000	0.000
350	A	356	ASN	0	-0.011	0.002	33.989	0.277	0.277	0.000	0.000	0.000	0.000
351	A	357	ALA	0	-0.021	-0.026	35.775	0.137	0.137	0.000	0.000	0.000	0.000
352	A	358	ASP	-1	-0.903	-0.938	37.986	-7.750	-7.750	0.000	0.000	0.000	0.000
353	A	359	GLY	0	-0.044	-0.019	38.056	0.080	0.080	0.000	0.000	0.000	0.000
354	A	360	GLU	-1	-0.918	-0.954	33.235	-9.353	-9.353	0.000	0.000	0.000	0.000
355	A	361	LEU	0	-0.025	-0.019	28.969	0.066	0.066	0.000	0.000	0.000	0.000
356	A	362	GLU	-1	-0.913	-0.967	28.388	-10.042	-10.042	0.000	0.000	0.000	0.000
357	A	363	VAL	0	0.002	-0.009	23.134	-0.041	-0.041	0.000	0.000	0.000	0.000
358	A	364	THR	0	0.007	0.002	26.330	-0.060	-0.060	0.000	0.000	0.000	0.000
359	A	365	THR	0	-0.017	-0.008	22.781	-0.553	-0.553	0.000	0.000	0.000	0.000
360	A	366	THR	0	0.034	0.020	23.068	0.285	0.285	0.000	0.000	0.000	0.000
361	A	367	GLY	0	0.000	0.002	24.129	0.453	0.453	0.000	0.000	0.000	0.000
362	A	368	HIS	0	-0.034	-0.026	19.854	-0.747	-0.747	0.000	0.000	0.000	0.000
363	A	369	GLN	0	0.043	0.029	17.393	-0.638	-0.638	0.000	0.000	0.000	0.000
364	A	370	GLY	0	-0.067	-0.026	17.016	-1.300	-1.300	0.000	0.000	0.000	0.000
365	A	371	SER	0	-0.002	-0.008	15.577	0.431	0.431	0.000	0.000	0.000	0.000
366	A	372	HIS	0	0.031	0.022	17.739	-0.514	-0.514	0.000	0.000	0.000	0.000
367	A	373	ILE	0	0.006	0.009	20.950	0.716	0.716	0.000	0.000	0.000	0.000
368	A	374	PHE	0	0.057	0.015	20.988	-0.561	-0.561	0.000	0.000	0.000	0.000
369	A	375	SER	0	0.033	0.018	23.474	-0.188	-0.188	0.000	0.000	0.000	0.000
370	A	376	SER	0	0.006	0.010	21.184	0.008	0.008	0.000	0.000	0.000	0.000
371	A	377	PHE	0	0.019	-0.005	18.230	-0.329	-0.329	0.000	0.000	0.000	0.000
372	A	378	SER	0	-0.022	0.000	23.947	0.236	0.236	0.000	0.000	0.000	0.000
373	A	379	LEU	0	-0.048	-0.025	26.308	0.307	0.307	0.000	0.000	0.000	0.000
374	A	380	GLY	0	-0.003	-0.006	24.696	0.196	0.196	0.000	0.000	0.000	0.000
375	A	381	ASN	0	0.047	0.040	25.782	-0.184	-0.184	0.000	0.000	0.000	0.000
376	A	382	CYS	0	-0.061	-0.014	22.830	-0.041	-0.041	0.000	0.000	0.000	0.000
377	A	383	PHE	0	0.004	0.001	17.310	-0.548	-0.548	0.000	0.000	0.000	0.000
378	A	384	ILE	0	0.029	0.009	18.799	0.482	0.482	0.000	0.000	0.000	0.000
379	A	385	VAL	0	-0.063	-0.034	14.015	-1.076	-1.076	0.000	0.000	0.000	0.000
380	A	386	LEU	0	-0.003	0.007	13.994	-0.067	-0.067	0.000	0.000	0.000	0.000
381	A	387	GLU	-1	-0.761	-0.888	12.250	-20.839	-20.839	0.000	0.000	0.000	0.000
383	A	389	ASP	-1	-0.901	-0.966	9.311	-30.980	-30.980	0.000	0.000	0.000	0.000
384	A	390	ARG	1	0.792	0.884	11.386	17.823	17.823	0.000	0.000	0.000	0.000
385	A	391	GLY	0	0.026	0.009	13.394	-1.383	-1.383	0.000	0.000	0.000	0.000
386	A	392	ASN	0	-0.030	-0.030	15.870	-0.407	-0.407	0.000	0.000	0.000	0.000
387	A	393	VAL	0	0.009	0.030	18.207	0.021	0.021	0.000	0.000	0.000	0.000
388	A	394	GLU	-1	-0.791	-0.880	20.881	-12.336	-12.336	0.000	0.000	0.000	0.000
389	A	395	VAL	0	-0.002	-0.012	24.688	-0.159	-0.159	0.000	0.000	0.000	0.000
390	A	396	GLY	0	0.024	0.017	27.526	0.231	0.231	0.000	0.000	0.000	0.000
391	A	397	GLU	-1	-0.843	-0.901	21.948	-14.034	-14.034	0.000	0.000	0.000	0.000
392	A	398	TRP	0	-0.001	0.006	24.397	0.027	0.027	0.000	0.000	0.000	0.000
393	A	399	VAL	0	-0.015	-0.010	19.286	-0.768	-0.768	0.000	0.000	0.000	0.000
394	A	400	GLU	-1	-0.824	-0.899	17.614	-14.629	-14.629	0.000	0.000	0.000	0.000
395	A	401	VAL	0	0.001	-0.001	19.558	-0.405	-0.405	0.000	0.000	0.000	0.000
396	A	402	GLU	-1	-0.728	-0.849	17.792	-17.400	-17.400	0.000	0.000	0.000	0.000
397	A	403	PRO	0	0.001	0.000	21.216	-0.232	-0.232	0.000	0.000	0.000	0.000
398	A	404	PHE	0	-0.044	-0.014	20.731	-0.567	-0.567	0.000	0.000	0.000	0.000
399	A	405	ASN	0	0.056	0.021	23.925	0.562	0.562	0.000	0.000	0.000	0.000
400	A	406	ALA	0	0.034	-0.007	26.316	0.025	0.025	0.000	0.000	0.000	0.000
401	A	407	LEU	0	-0.054	-0.012	23.113	0.198	0.198	0.000	0.000	0.000	0.000
402	A	408	PHE	0	-0.066	-0.046	21.162	-0.250	-0.250	0.000	0.000	0.000	0.000
403	A	409	GLY	0	-0.012	0.003	26.896	0.232	0.232	0.000	0.000	0.000	0.000
404	A	410	GLY	-1	-0.913	-0.939	28.165	-10.731	-10.731	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)