FMO DATABASE

FMODB ID: R8728

Calculation Name: 1L0W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L0W

Chain ID: A

ChEMBL ID:

UniProt ID: P36419

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	580
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11700832.322984
FMO2-HF: Nuclear repulsion	11472485.444176
FMO2-HF: Total energy	-228346.878808
FMO2-MP2: Total energy	-229024.209363

3D Structure

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:MET)

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

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.
-6.675	-11.659	18.167	-4.821	-8.363	0

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.008

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	3	ARG	1	0.942	0.997	3.726	-0.771	0.771	-0.001	-0.830	-0.711	0.003
4	A	4	THR	0	-0.012	-0.060	6.274	0.025	0.025	0.000	0.000	0.000	0.000
5	A	5	HIS	0	0.100	0.096	8.326	0.114	0.114	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.045	-0.018	11.027	-0.088	-0.088	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.070	0.022	13.150	0.036	0.036	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.019	-0.004	14.230	0.033	0.033	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.059	-0.051	15.372	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.006	0.017	13.762	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.884	0.910	17.655	0.316	0.316	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.834	-0.895	20.208	-0.153	-0.153	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.001	-0.012	20.448	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	HIS	0	0.043	0.030	15.747	0.023	0.023	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.042	-0.020	17.230	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.010	-0.005	18.418	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.936	-0.966	13.667	-0.537	-0.537	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.927	-0.959	10.137	-0.125	-0.125	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.041	-0.031	9.412	-0.186	-0.186	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.006	-0.009	3.706	0.041	0.324	0.002	-0.048	-0.238	0.000
21	A	21	LEU	0	-0.029	-0.020	6.917	-0.290	-0.290	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.827	-0.917	4.159	-1.744	-1.484	0.000	-0.075	-0.186	0.000
23	A	23	GLY	0	-0.014	-0.004	8.328	-0.119	-0.119	0.000	0.000	0.000	0.000
24	A	24	TRP	0	-0.048	-0.016	11.850	0.126	0.126	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.012	0.017	14.907	-0.054	-0.054	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.006	0.012	16.943	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.860	0.922	20.145	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.888	0.955	20.641	-0.225	-0.225	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.862	0.934	22.089	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.874	-0.932	24.075	0.156	0.156	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.044	-0.039	25.730	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.031	0.029	27.589	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.008	0.005	25.791	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.018	-0.012	23.273	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.010	0.021	19.979	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.017	-0.004	20.367	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.023	-0.023	15.832	0.017	0.017	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.809	-0.893	18.073	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.033	-0.006	11.979	0.032	0.032	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.828	0.870	15.710	-0.059	-0.059	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.748	-0.880	13.399	-0.434	-0.434	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.909	0.950	15.682	0.385	0.385	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.857	-0.925	17.191	-0.320	-0.320	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.026	0.003	18.434	0.018	0.018	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.034	-0.025	17.909	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.025	0.037	15.346	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.017	0.020	17.629	0.041	0.041	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.012	-0.006	13.174	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.012	0.010	16.999	0.026	0.026	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.035	0.018	16.787	0.010	0.010	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.013	0.001	18.251	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.050	0.010	19.301	0.029	0.029	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.011	0.003	20.634	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.041	-0.033	15.126	0.031	0.031	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.012	0.006	12.652	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.016	-0.004	12.037	0.074	0.074	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.022	-0.005	13.443	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.062	0.024	15.854	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.026	-0.016	11.849	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.010	-0.003	14.880	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.918	-0.951	16.623	0.215	0.215	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.885	0.950	14.439	-0.647	-0.647	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.015	0.010	14.897	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.927	0.959	17.994	-0.295	-0.295	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.034	-0.006	18.946	0.019	0.019	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.793	-0.872	18.532	0.103	0.103	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.016	0.030	15.343	0.033	0.033	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.007	0.001	10.199	-0.069	-0.069	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.011	-0.007	9.960	0.195	0.195	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.879	0.930	2.655	-2.892	-11.142	17.993	-3.517	-6.226	-0.007
71	A	71	ALA	0	-0.018	-0.019	7.024	0.232	0.232	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.941	0.972	2.685	-4.086	-3.204	0.173	-0.297	-0.758	0.004
73	A	73	GLY	0	0.055	0.027	8.599	0.158	0.158	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.073	0.072	11.973	-0.119	-0.119	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.039	-0.001	14.420	0.043	0.043	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.840	0.901	16.730	0.016	0.016	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.031	-0.003	20.441	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.842	0.930	23.506	0.073	0.073	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.018	-0.008	25.265	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.929	-0.960	28.181	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.040	-0.024	27.802	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.030	0.033	26.468	0.005	0.005	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.035	-0.012	27.996	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.928	0.961	28.768	0.082	0.082	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.001	0.011	23.275	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.019	0.014	22.995	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.036	-0.028	19.133	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.012	-0.010	22.157	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.875	0.916	24.585	0.136	0.136	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.005	0.019	19.341	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.867	-0.929	19.423	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.005	-0.006	13.120	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.879	-0.933	16.568	0.076	0.076	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.036	-0.022	11.851	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.027	0.038	10.786	0.058	0.058	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.009	-0.026	7.735	0.105	0.105	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.004	-0.012	9.248	-0.102	-0.102	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.929	-0.958	4.361	4.064	4.363	0.000	-0.054	-0.244	0.000
99	A	99	VAL	0	-0.022	-0.020	8.298	-0.099	-0.099	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.035	-0.018	6.020	0.225	0.225	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.017	0.002	9.593	-0.110	-0.110	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.885	-0.930	13.315	0.471	0.471	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.017	-0.012	16.656	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.960	0.983	19.691	-0.173	-0.173	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.011	-0.023	23.298	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.010	0.012	23.586	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.023	-0.009	26.196	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.011	0.010	27.539	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.023	-0.015	27.389	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.020	0.003	23.209	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.830	-0.914	23.949	0.028	0.028	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.003	-0.032	24.898	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.093	0.059	27.821	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	TRP	0	-0.069	-0.051	21.437	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.740	0.899	24.654	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.056	-0.018	26.658	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.901	-0.954	29.613	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.923	-0.952	31.595	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.890	-0.972	28.250	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.925	0.979	30.109	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.839	-0.911	33.403	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.000	0.005	33.438	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.017	-0.004	35.172	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.816	-0.949	35.429	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.861	-0.929	35.313	0.018	0.018	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.036	-0.020	32.083	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.754	0.855	30.979	0.017	0.017	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.009	-0.002	30.328	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.981	1.008	31.026	-0.059	-0.059	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.062	-0.033	27.156	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.911	0.948	27.225	0.024	0.024	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.027	-0.001	22.093	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.064	-0.030	22.249	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.732	-0.867	24.212	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.017	-0.007	23.721	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.845	0.922	18.062	-0.113	-0.113	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.833	0.907	22.347	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.945	0.988	24.529	0.076	0.076	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.851	0.904	25.562	0.029	0.029	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.016	0.014	26.554	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.028	-0.029	19.591	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.922	-0.963	24.835	-0.117	-0.117	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.038	0.019	27.238	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.026	-0.017	24.586	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.867	0.926	20.722	0.246	0.246	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.007	0.006	26.061	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.884	0.946	29.410	0.080	0.080	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.031	-0.011	24.963	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.920	0.951	27.674	0.147	0.147	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.048	0.036	29.712	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.012	0.005	30.957	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.814	0.900	27.972	0.187	0.187	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.032	0.015	31.141	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.014	0.001	34.126	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	TRP	0	-0.029	-0.016	32.965	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.834	-0.902	32.556	-0.163	-0.163	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.021	-0.015	35.274	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.042	-0.005	38.789	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.934	-0.950	36.585	-0.122	-0.122	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.807	0.914	38.721	0.105	0.105	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.900	-0.944	40.318	-0.083	-0.083	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.020	0.005	42.301	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.066	-0.026	41.683	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.021	0.011	40.587	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.098	-0.045	35.550	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.009	-0.011	39.128	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.928	-0.958	34.882	-0.092	-0.092	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.035	-0.017	38.991	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.039	-0.016	40.480	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.036	0.006	36.708	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.052	-0.014	41.263	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.027	-0.013	43.831	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.986	0.987	47.268	0.024	0.024	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.030	-0.006	50.853	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.015	-0.013	52.043	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.011	-0.008	54.790	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.925	-0.966	57.061	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.044	0.029	54.525	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.009	0.008	50.540	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.917	0.987	50.670	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.758	-0.871	48.673	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	182	PHE	0	-0.026	-0.008	44.084	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.009	-0.017	46.472	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.028	-0.016	42.850	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.002	-0.004	45.129	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.017	0.009	46.077	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.947	0.957	43.190	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.073	-0.041	45.407	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.893	-0.938	50.174	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.040	0.035	52.873	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.015	-0.016	53.729	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.000	0.011	52.139	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.027	-0.025	49.239	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.003	0.006	45.091	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.018	0.004	47.275	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.039	-0.015	41.000	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.001	0.016	42.375	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	GLN	0	0.031	-0.024	44.252	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.020	-0.024	45.244	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.021	0.006	43.013	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.030	-0.024	45.878	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.061	0.031	49.333	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.020	0.005	46.497	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.843	0.924	46.452	0.051	0.051	0.000	0.000	0.000	0.000
205	A	205	GLN	0	0.043	0.027	48.005	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.017	-0.014	50.668	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.016	-0.002	44.775	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.037	0.014	48.462	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.023	-0.010	51.862	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.064	-0.025	50.083	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.002	0.002	51.738	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.088	-0.032	45.215	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.861	-0.963	48.624	-0.063	-0.063	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.923	0.973	45.848	0.074	0.074	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.039	-0.034	42.608	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	PHE	0	0.016	-0.010	36.625	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	GLN	0	0.059	0.020	38.278	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.034	0.004	34.267	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.027	0.006	36.509	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.851	0.930	32.040	0.058	0.058	0.000	0.000	0.000	0.000
221	A	221	CYS	0	-0.029	0.000	38.399	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.005	-0.029	38.010	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.967	0.989	43.127	0.025	0.025	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.949	-0.959	45.713	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.865	-0.946	47.201	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.915	-0.942	48.058	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.090	-0.045	44.061	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ARG	1	1.023	0.988	46.386	0.011	0.011	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.100	-0.041	46.554	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.819	-0.932	41.501	-0.030	-0.030	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.979	0.991	42.939	0.021	0.021	0.000	0.000	0.000	0.000
232	A	232	GLN	0	0.001	0.005	37.537	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.031	0.011	39.451	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.870	-0.931	37.025	-0.036	-0.036	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.057	-0.022	38.406	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	THR	0	-0.048	-0.038	35.375	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.004	-0.009	38.164	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.025	0.016	39.069	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.803	-0.881	40.469	-0.053	-0.053	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.028	0.011	42.630	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.731	-0.849	45.144	-0.046	-0.046	0.000	0.000	0.000	0.000
242	A	242	MET	0	-0.008	0.006	47.823	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.066	0.007	50.332	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.099	-0.058	53.507	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.015	0.013	52.706	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.942	-0.972	56.134	-0.040	-0.040	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.004	-0.026	56.238	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.861	-0.947	55.239	-0.050	-0.050	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.803	-0.887	53.569	-0.054	-0.054	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.034	-0.025	50.253	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.027	-0.009	50.234	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.854	-0.925	50.486	-0.068	-0.068	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.007	0.007	45.452	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.029	-0.052	45.905	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.778	-0.875	45.666	-0.059	-0.059	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.849	0.932	45.497	0.074	0.074	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.034	0.006	39.723	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	258	MET	0	0.016	0.003	41.152	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.012	-0.009	41.531	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	HIS	0	-0.022	0.000	36.024	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.014	0.003	36.485	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.015	-0.030	36.705	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.926	0.988	37.891	0.099	0.099	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.945	-0.977	33.598	-0.152	-0.152	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.098	-0.044	32.651	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.084	-0.062	32.950	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.001	0.027	35.509	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.070	-0.040	36.883	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.879	-0.950	40.376	-0.093	-0.093	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.038	-0.018	43.276	0.005	0.005	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.042	-0.012	45.825	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.006	0.020	47.227	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.013	-0.011	50.892	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.024	-0.007	46.432	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	PRO	0	-0.054	-0.022	52.621	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.880	0.932	53.712	0.049	0.049	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.018	-0.003	57.705	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.088	0.061	59.643	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.066	0.013	60.506	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.951	-0.978	62.207	-0.025	-0.025	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.854	-0.933	63.299	-0.031	-0.031	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.018	-0.013	59.795	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	MET	0	-0.016	-0.002	61.482	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.836	-0.930	63.749	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.811	0.921	62.040	0.031	0.031	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.036	-0.041	59.725	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.005	0.008	61.213	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.072	-0.056	56.837	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.839	-0.906	57.058	-0.029	-0.029	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.977	0.992	52.219	0.027	0.027	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.013	-0.011	54.259	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.789	-0.883	52.025	-0.038	-0.038	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.028	0.005	53.165	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.813	0.903	47.916	0.038	0.038	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.006	-0.005	52.808	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.035	0.018	56.275	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.062	-0.032	59.974	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.825	-0.917	62.529	-0.027	-0.027	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.057	-0.014	64.046	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.962	0.988	66.570	0.023	0.023	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.741	-0.853	70.236	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.003	-0.023	73.029	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	GLY	0	0.028	0.020	76.156	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	PRO	0	0.001	-0.008	77.467	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.031	-0.017	78.374	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	PHE	0	0.009	0.008	78.492	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.897	0.959	82.954	0.012	0.012	0.000	0.000	0.000	0.000
308	A	308	GLN	0	0.015	-0.002	85.623	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.011	0.013	85.555	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.020	-0.013	86.828	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	PHE	0	-0.029	0.003	79.423	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.960	0.964	83.269	0.008	0.008	0.000	0.000	0.000	0.000
313	A	313	VAL	0	0.067	0.025	77.801	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	PHE	0	-0.031	-0.021	76.404	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	GLN	0	-0.006	-0.002	80.306	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.972	-0.973	81.625	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.066	-0.007	76.881	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.935	-0.960	76.587	-0.016	-0.016	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.074	-0.045	73.196	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	VAL	0	0.025	0.006	74.478	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.801	0.916	69.309	0.019	0.019	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.005	-0.016	70.951	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	LEU	0	0.020	0.010	63.772	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.033	0.012	67.524	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.015	-0.009	63.121	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.040	0.035	62.489	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.879	0.909	61.767	0.014	0.014	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.042	0.067	65.996	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.025	-0.004	64.738	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.005	-0.017	65.660	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.979	0.960	68.257	0.007	0.007	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.986	0.997	62.733	0.004	0.004	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.773	-0.872	62.730	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	334	VAL	0	0.029	0.016	64.756	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	ALA	0	0.001	-0.003	67.081	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.865	-0.934	60.642	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.050	0.017	61.992	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.922	-0.963	64.263	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.945	-0.970	63.513	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	340	VAL	0	-0.029	-0.017	60.240	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.029	0.005	62.699	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.875	0.947	65.747	0.008	0.008	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.869	0.948	61.305	0.008	0.008	0.000	0.000	0.000	0.000
344	A	344	HIS	0	-0.030	0.004	59.759	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.946	0.966	64.298	0.009	0.009	0.000	0.000	0.000	0.000
346	A	346	ALA	0	0.083	0.057	67.793	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	GLN	0	-0.030	-0.032	69.935	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	GLY	0	-0.060	-0.050	71.462	0.001	0.001	0.000	0.000	0.000	0.000
349	A	349	LEU	0	0.011	0.034	68.172	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	ALA	0	-0.013	0.011	71.202	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	TRP	0	0.036	-0.009	71.523	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	ALA	0	-0.016	-0.005	73.360	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	ARG	1	0.867	0.946	71.471	0.010	0.010	0.000	0.000	0.000	0.000
354	A	354	VAL	0	0.027	0.015	73.357	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.906	-0.938	74.580	-0.012	-0.012	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.966	-0.997	77.093	-0.014	-0.014	0.000	0.000	0.000	0.000
357	A	357	GLY	0	-0.036	-0.009	79.108	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.034	0.016	80.356	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	PHE	0	0.010	0.013	76.829	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	SER	0	0.004	-0.003	77.065	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	GLY	0	-0.052	-0.027	76.941	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	GLY	0	0.034	0.010	76.447	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.008	-0.003	77.235	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	ALA	0	0.060	0.031	79.345	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	LYS	1	0.934	0.969	80.458	0.008	0.008	0.000	0.000	0.000	0.000
366	A	366	PHE	0	-0.054	-0.044	82.148	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	LEU	0	0.016	0.013	77.431	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.843	-0.921	81.738	-0.012	-0.012	0.000	0.000	0.000	0.000
369	A	369	PRO	0	-0.095	-0.047	84.306	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	VAL	0	0.001	0.003	81.473	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	ARG	1	0.926	0.979	80.658	0.013	0.013	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.905	-0.956	80.305	-0.017	-0.017	0.000	0.000	0.000	0.000
373	A	373	ALA	0	0.031	0.013	80.306	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	374	LEU	0	-0.004	-0.005	75.996	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.000	-0.013	75.927	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	376	GLN	0	-0.025	0.011	75.202	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.005	0.004	74.546	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	THR	0	-0.079	-0.072	71.656	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.957	-0.964	69.737	-0.025	-0.025	0.000	0.000	0.000	0.000
380	A	380	ALA	0	-0.050	-0.009	70.925	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	ARG	1	0.916	0.945	69.381	0.021	0.021	0.000	0.000	0.000	0.000
382	A	382	PRO	0	-0.007	-0.023	72.338	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	GLY	0	0.000	0.006	70.764	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	384	ASP	-1	-0.832	-0.903	68.386	-0.019	-0.019	0.000	0.000	0.000	0.000
385	A	385	THR	0	-0.078	-0.080	68.406	0.002	0.002	0.000	0.000	0.000	0.000
386	A	386	LEU	0	0.002	0.008	69.240	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	387	LEU	0	-0.054	-0.033	67.177	0.001	0.001	0.000	0.000	0.000	0.000
388	A	388	PHE	0	0.030	0.003	70.352	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	389	VAL	0	0.020	0.018	68.251	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	ALA	0	-0.014	0.002	71.652	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	391	GLY	0	0.004	-0.018	74.015	0.001	0.001	0.000	0.000	0.000	0.000
392	A	392	PRO	0	0.044	0.016	72.177	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	ARG	1	1.000	1.003	70.443	0.019	0.019	0.000	0.000	0.000	0.000
394	A	394	LYS	1	1.031	1.013	65.601	0.019	0.019	0.000	0.000	0.000	0.000
395	A	395	VAL	0	0.015	0.019	67.102	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	ALA	0	-0.033	-0.020	67.736	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	ALA	0	0.044	0.020	65.992	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	THR	0	0.027	0.008	63.145	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	ALA	0	-0.006	0.003	62.925	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	LEU	0	-0.028	-0.032	64.012	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	GLY	0	0.081	0.048	61.894	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	402	ALA	0	-0.042	-0.017	59.331	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	VAL	0	-0.041	-0.024	59.689	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	ARG	1	0.883	0.950	56.782	0.028	0.028	0.000	0.000	0.000	0.000
405	A	405	LEU	0	-0.034	-0.015	54.702	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	406	ARG	1	0.870	0.945	56.439	0.013	0.013	0.000	0.000	0.000	0.000
407	A	407	ALA	0	0.004	-0.011	57.856	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	ALA	0	-0.010	-0.003	55.474	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	ASP	-1	-0.925	-0.959	52.886	-0.022	-0.022	0.000	0.000	0.000	0.000
410	A	410	LEU	0	-0.072	-0.037	55.152	0.001	0.001	0.000	0.000	0.000	0.000
411	A	411	LEU	0	-0.071	-0.034	58.120	0.001	0.001	0.000	0.000	0.000	0.000
412	A	412	GLY	0	0.000	0.014	54.413	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	LEU	0	-0.035	-0.020	54.470	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	LYS	1	0.940	0.964	51.219	0.033	0.033	0.000	0.000	0.000	0.000
415	A	415	ARG	1	0.881	0.940	50.227	0.029	0.029	0.000	0.000	0.000	0.000
416	A	416	GLU	-1	-0.901	-0.949	44.867	-0.045	-0.045	0.000	0.000	0.000	0.000
417	A	417	GLY	0	0.000	0.011	45.364	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	PHE	0	-0.021	-0.019	40.382	0.001	0.001	0.000	0.000	0.000	0.000
419	A	419	ARG	1	0.888	0.942	46.122	0.044	0.044	0.000	0.000	0.000	0.000
420	A	420	PHE	0	0.067	0.023	43.506	0.002	0.002	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.034	-0.021	49.577	0.001	0.001	0.000	0.000	0.000	0.000
422	A	422	TRP	0	-0.035	-0.010	49.276	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	VAL	0	-0.028	-0.002	54.199	0.001	0.001	0.000	0.000	0.000	0.000
424	A	424	VAL	0	0.035	-0.001	56.642	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	425	ASP	-1	-0.913	-0.958	59.069	-0.032	-0.032	0.000	0.000	0.000	0.000
426	A	426	PHE	0	-0.011	-0.010	56.703	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	PRO	0	-0.019	-0.008	61.880	0.000	0.000	0.000	0.000	0.000	0.000
428	A	428	LEU	0	0.048	0.003	62.633	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	429	LEU	0	-0.030	-0.018	63.320	0.000	0.000	0.000	0.000	0.000	0.000
430	A	430	GLU	-1	-0.907	-0.974	61.704	-0.022	-0.022	0.000	0.000	0.000	0.000
431	A	431	TRP	0	-0.126	-0.058	61.248	0.000	0.000	0.000	0.000	0.000	0.000
432	A	432	ASP	-1	-0.842	-0.919	67.171	-0.016	-0.016	0.000	0.000	0.000	0.000
433	A	433	GLU	-1	-1.038	-1.002	68.952	-0.012	-0.012	0.000	0.000	0.000	0.000
434	A	434	GLU	-1	-0.929	-0.989	71.651	-0.014	-0.014	0.000	0.000	0.000	0.000
435	A	435	GLU	-1	-1.076	-1.007	74.055	-0.010	-0.010	0.000	0.000	0.000	0.000
436	A	436	GLU	-1	-0.953	-0.995	71.347	-0.014	-0.014	0.000	0.000	0.000	0.000
437	A	437	ALA	0	-0.051	0.000	71.281	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	TRP	0	0.054	0.016	68.175	0.000	0.000	0.000	0.000	0.000	0.000
439	A	439	THR	0	0.041	0.002	62.735	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	TYR	0	-0.017	-0.012	58.001	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	441	MET	0	0.006	0.008	59.639	0.000	0.000	0.000	0.000	0.000	0.000
442	A	442	HIS	0	-0.031	-0.006	56.787	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	443	HIS	0	-0.013	-0.022	54.129	0.001	0.001	0.000	0.000	0.000	0.000
444	A	444	PRO	0	0.029	0.017	57.440	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	445	PHE	0	0.013	0.011	55.741	0.000	0.000	0.000	0.000	0.000	0.000
446	A	446	THR	0	-0.038	-0.027	57.662	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	447	SER	0	0.029	-0.004	59.116	0.001	0.001	0.000	0.000	0.000	0.000
448	A	448	PRO	0	-0.028	-0.002	61.705	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	449	HIS	0	0.036	-0.001	64.710	0.000	0.000	0.000	0.000	0.000	0.000
450	A	450	PRO	0	0.036	0.010	65.015	0.001	0.001	0.000	0.000	0.000	0.000
451	A	451	GLU	-1	-0.928	-0.973	67.866	-0.029	-0.029	0.000	0.000	0.000	0.000
452	A	452	ASP	-1	-0.816	-0.906	68.928	-0.026	-0.026	0.000	0.000	0.000	0.000
453	A	453	LEU	0	-0.024	-0.013	68.719	0.001	0.001	0.000	0.000	0.000	0.000
454	A	454	PRO	0	-0.048	-0.029	71.179	0.001	0.001	0.000	0.000	0.000	0.000
455	A	455	LEU	0	-0.045	-0.029	73.085	0.001	0.001	0.000	0.000	0.000	0.000
456	A	456	LEU	0	0.027	0.026	68.814	0.000	0.000	0.000	0.000	0.000	0.000
457	A	457	GLU	-1	-0.759	-0.867	72.559	-0.021	-0.021	0.000	0.000	0.000	0.000
458	A	458	LYS	1	0.879	0.935	75.786	0.020	0.020	0.000	0.000	0.000	0.000
459	A	459	ASP	-1	-0.948	-0.983	75.229	-0.018	-0.018	0.000	0.000	0.000	0.000
460	A	460	PRO	0	0.027	0.026	71.196	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	461	GLY	0	0.047	0.040	70.519	0.000	0.000	0.000	0.000	0.000	0.000
462	A	462	ARG	1	0.860	0.931	67.473	0.025	0.025	0.000	0.000	0.000	0.000
463	A	463	VAL	0	0.012	0.028	67.948	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	464	ARG	1	0.821	0.909	64.850	0.029	0.029	0.000	0.000	0.000	0.000
465	A	465	ALA	0	0.016	0.016	61.158	0.000	0.000	0.000	0.000	0.000	0.000
466	A	466	LEU	0	-0.043	-0.009	59.732	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	467	ALA	0	0.000	-0.012	56.791	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	468	TYR	0	-0.073	-0.052	51.739	0.001	0.001	0.000	0.000	0.000	0.000
469	A	469	ASP	-1	-0.824	-0.900	52.306	-0.039	-0.039	0.000	0.000	0.000	0.000
470	A	470	LEU	0	-0.082	-0.038	46.301	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	471	VAL	0	0.008	-0.001	49.328	0.001	0.001	0.000	0.000	0.000	0.000
472	A	472	LEU	0	-0.012	-0.012	43.532	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	473	ASN	0	-0.048	-0.034	45.777	0.002	0.002	0.000	0.000	0.000	0.000
474	A	474	GLY	0	0.029	0.016	49.175	0.002	0.002	0.000	0.000	0.000	0.000
475	A	475	VAL	0	-0.107	-0.046	46.063	0.003	0.003	0.000	0.000	0.000	0.000
476	A	476	GLU	-1	-0.865	-0.922	48.667	-0.039	-0.039	0.000	0.000	0.000	0.000
477	A	477	VAL	0	-0.087	-0.056	44.284	0.000	0.000	0.000	0.000	0.000	0.000
478	A	478	GLY	0	0.002	-0.010	45.080	-0.004	-0.004	0.000	0.000	0.000	0.000
479	A	479	GLY	0	0.113	0.076	47.468	0.002	0.002	0.000	0.000	0.000	0.000
480	A	480	GLY	0	-0.071	-0.038	49.826	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	481	SER	0	-0.001	-0.001	52.049	0.001	0.001	0.000	0.000	0.000	0.000
482	A	482	ILE	0	0.020	0.026	54.475	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	483	ARG	1	0.756	0.843	50.777	0.047	0.047	0.000	0.000	0.000	0.000
484	A	484	ILE	0	-0.010	0.026	57.567	0.000	0.000	0.000	0.000	0.000	0.000
485	A	485	HIS	0	-0.004	-0.006	59.418	0.000	0.000	0.000	0.000	0.000	0.000
486	A	486	ASP	-1	-0.850	-0.909	60.809	-0.029	-0.029	0.000	0.000	0.000	0.000
487	A	487	PRO	0	0.085	0.019	63.362	0.001	0.001	0.000	0.000	0.000	0.000
488	A	488	ARG	1	0.931	0.957	65.060	0.027	0.027	0.000	0.000	0.000	0.000
489	A	489	LEU	0	-0.042	-0.008	65.433	0.001	0.001	0.000	0.000	0.000	0.000
490	A	490	GLN	0	0.032	0.013	61.439	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	491	ALA	0	0.066	0.036	65.075	0.001	0.001	0.000	0.000	0.000	0.000
492	A	492	ARG	1	0.748	0.811	67.990	0.024	0.024	0.000	0.000	0.000	0.000
493	A	493	VAL	0	0.031	0.011	64.477	0.001	0.001	0.000	0.000	0.000	0.000
494	A	494	PHE	0	0.010	-0.008	61.626	0.000	0.000	0.000	0.000	0.000	0.000
495	A	495	ARG	1	0.848	0.957	67.304	0.022	0.022	0.000	0.000	0.000	0.000
496	A	496	LEU	0	-0.053	-0.017	69.366	0.001	0.001	0.000	0.000	0.000	0.000
497	A	497	LEU	0	-0.045	-0.019	63.668	0.000	0.000	0.000	0.000	0.000	0.000
498	A	498	GLY	0	0.053	0.049	67.852	0.001	0.001	0.000	0.000	0.000	0.000
499	A	499	ILE	0	-0.034	-0.003	63.325	0.000	0.000	0.000	0.000	0.000	0.000
500	A	500	GLY	0	0.082	0.050	67.507	0.000	0.000	0.000	0.000	0.000	0.000
501	A	501	GLU	-1	-0.921	-0.991	67.422	-0.021	-0.021	0.000	0.000	0.000	0.000
502	A	502	GLU	-1	-1.043	-1.017	67.710	-0.015	-0.015	0.000	0.000	0.000	0.000
503	A	503	GLU	-1	-0.864	-0.938	64.678	-0.016	-0.016	0.000	0.000	0.000	0.000
504	A	504	GLN	0	-0.024	-0.016	62.997	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	505	ARG	1	0.919	0.953	62.047	0.018	0.018	0.000	0.000	0.000	0.000
506	A	506	GLU	-1	-0.976	-0.984	60.682	-0.016	-0.016	0.000	0.000	0.000	0.000
507	A	507	LYS	1	0.870	0.928	58.353	0.020	0.020	0.000	0.000	0.000	0.000
508	A	508	PHE	0	-0.006	-0.011	56.400	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	509	GLY	0	0.029	0.030	58.838	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	510	PHE	0	-0.003	-0.011	53.308	0.000	0.000	0.000	0.000	0.000	0.000
511	A	511	PHE	0	-0.022	-0.011	54.713	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	512	LEU	0	0.014	-0.010	57.299	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	513	GLU	-1	-0.876	-0.937	60.254	-0.029	-0.029	0.000	0.000	0.000	0.000
514	A	514	ALA	0	-0.022	-0.008	56.528	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	515	LEU	0	-0.037	-0.015	58.476	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	516	GLU	-1	-0.984	-0.991	60.519	-0.027	-0.027	0.000	0.000	0.000	0.000
517	A	517	TYR	0	-0.133	-0.053	59.550	0.000	0.000	0.000	0.000	0.000	0.000
518	A	518	GLY	0	-0.036	-0.008	60.435	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	519	ALA	0	0.008	0.014	58.098	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	520	PRO	0	0.006	0.015	55.381	0.001	0.001	0.000	0.000	0.000	0.000
521	A	521	PRO	0	0.033	0.019	57.818	0.000	0.000	0.000	0.000	0.000	0.000
522	A	522	HIS	0	-0.004	-0.013	53.382	-0.002	-0.002	0.000	0.000	0.000	0.000
523	A	523	GLY	0	0.067	0.032	53.274	0.003	0.003	0.000	0.000	0.000	0.000
524	A	524	GLY	0	0.009	0.024	49.870	-0.003	-0.003	0.000	0.000	0.000	0.000
525	A	525	ILE	0	-0.054	-0.019	46.470	0.003	0.003	0.000	0.000	0.000	0.000
526	A	526	ALA	0	0.008	0.011	45.102	-0.003	-0.003	0.000	0.000	0.000	0.000
527	A	527	TRP	0	0.004	0.001	40.107	0.000	0.000	0.000	0.000	0.000	0.000
528	A	528	GLY	0	0.058	0.025	42.289	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	529	LEU	0	-0.004	-0.022	35.108	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	530	ASP	-1	-0.787	-0.904	36.174	-0.060	-0.060	0.000	0.000	0.000	0.000
531	A	531	ARG	1	0.903	0.945	37.901	0.038	0.038	0.000	0.000	0.000	0.000
532	A	532	LEU	0	0.044	0.033	38.855	0.001	0.001	0.000	0.000	0.000	0.000
533	A	533	LEU	0	0.011	-0.007	33.549	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	534	ALA	0	-0.013	-0.013	36.737	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	535	LEU	0	0.010	0.004	38.278	0.002	0.002	0.000	0.000	0.000	0.000
536	A	536	MET	0	-0.052	-0.016	36.302	0.000	0.000	0.000	0.000	0.000	0.000
537	A	537	THR	0	-0.094	-0.028	33.409	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	538	GLY	0	0.020	0.026	36.424	0.002	0.002	0.000	0.000	0.000	0.000
539	A	539	SER	0	-0.066	-0.043	35.876	0.004	0.004	0.000	0.000	0.000	0.000
540	A	540	PRO	0	-0.016	-0.002	37.675	0.001	0.001	0.000	0.000	0.000	0.000
541	A	541	SER	0	-0.015	-0.019	38.674	0.003	0.003	0.000	0.000	0.000	0.000
542	A	542	ILE	0	0.024	0.010	37.705	-0.004	-0.004	0.000	0.000	0.000	0.000
543	A	543	ARG	1	0.893	0.947	35.435	0.012	0.012	0.000	0.000	0.000	0.000
544	A	544	GLU	-1	-0.750	-0.845	33.192	-0.029	-0.029	0.000	0.000	0.000	0.000
545	A	545	VAL	0	-0.005	0.014	31.987	-0.006	-0.006	0.000	0.000	0.000	0.000
546	A	546	ILE	0	0.031	0.025	31.785	-0.007	-0.007	0.000	0.000	0.000	0.000
547	A	547	ALA	0	0.004	0.003	26.739	0.005	0.005	0.000	0.000	0.000	0.000
548	A	548	PHE	0	0.004	-0.014	24.211	0.007	0.007	0.000	0.000	0.000	0.000
549	A	549	PRO	0	-0.024	0.011	30.255	0.000	0.000	0.000	0.000	0.000	0.000
550	A	550	LYS	1	0.996	1.015	34.050	0.021	0.021	0.000	0.000	0.000	0.000
551	A	551	ASN	0	0.057	0.007	36.849	-0.005	-0.005	0.000	0.000	0.000	0.000
552	A	552	LYS	1	0.913	0.925	39.067	0.000	0.000	0.000	0.000	0.000	0.000
553	A	553	GLU	-1	-0.934	-0.946	42.416	0.009	0.009	0.000	0.000	0.000	0.000
554	A	554	GLY	0	0.039	0.029	41.113	0.000	0.000	0.000	0.000	0.000	0.000
555	A	555	LYS	1	0.924	0.958	39.469	-0.012	-0.012	0.000	0.000	0.000	0.000
556	A	556	ASP	-1	-0.808	-0.920	32.742	0.004	0.004	0.000	0.000	0.000	0.000
557	A	557	PRO	0	-0.038	-0.010	34.169	0.005	0.005	0.000	0.000	0.000	0.000
558	A	558	LEU	0	-0.066	-0.017	27.054	0.007	0.007	0.000	0.000	0.000	0.000
559	A	559	THR	0	-0.045	-0.023	30.661	0.009	0.009	0.000	0.000	0.000	0.000
560	A	560	GLY	0	-0.032	-0.007	31.953	0.004	0.004	0.000	0.000	0.000	0.000
561	A	561	ALA	0	0.002	0.009	35.102	0.000	0.000	0.000	0.000	0.000	0.000
562	A	562	PRO	0	-0.047	-0.046	36.774	-0.003	-0.003	0.000	0.000	0.000	0.000
563	A	563	SER	0	0.030	0.018	38.291	0.002	0.002	0.000	0.000	0.000	0.000
564	A	564	PRO	0	-0.025	-0.013	40.381	-0.003	-0.003	0.000	0.000	0.000	0.000
565	A	565	VAL	0	-0.002	0.011	41.052	0.002	0.002	0.000	0.000	0.000	0.000
566	A	566	PRO	0	-0.003	-0.008	41.321	0.000	0.000	0.000	0.000	0.000	0.000
567	A	567	GLU	-1	-0.897	-0.946	44.434	0.016	0.016	0.000	0.000	0.000	0.000
568	A	568	GLU	-1	-0.875	-0.957	46.564	0.021	0.021	0.000	0.000	0.000	0.000
569	A	569	GLN	0	-0.010	-0.001	40.298	0.001	0.001	0.000	0.000	0.000	0.000
570	A	570	LEU	0	0.007	-0.004	45.197	-0.003	-0.003	0.000	0.000	0.000	0.000
571	A	571	ARG	1	0.953	0.986	47.734	-0.012	-0.012	0.000	0.000	0.000	0.000
572	A	572	GLU	-1	-0.984	-0.980	44.200	0.004	0.004	0.000	0.000	0.000	0.000
573	A	573	LEU	0	-0.042	-0.029	44.742	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	574	GLY	0	-0.037	-0.002	48.822	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	575	LEU	0	-0.036	-0.023	48.872	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	576	MET	0	0.005	-0.013	51.706	0.002	0.002	0.000	0.000	0.000	0.000
577	A	577	VAL	0	0.020	0.017	49.785	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	578	VAL	0	0.012	0.005	52.914	0.001	0.001	0.000	0.000	0.000	0.000
579	A	579	ARG	1	0.964	0.970	55.468	-0.004	-0.004	0.000	0.000	0.000	0.000
580	A	580	PRO	0	-0.016	0.014	51.494	-0.001	-0.001	0.000	0.000	0.000	0.000

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