FMO DATABASE

FMODB ID: QV26Y

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	OptHSide
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	-11704339.579574
FMO2-HF: Nuclear repulsion	11475989.118827
FMO2-HF: Total energy	-228350.460747
FMO2-MP2: Total energy	-229027.529838

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.
-10.152	-6.236	6.706	-3.741	-6.879	-0.007

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 : -0.002 / q_NPA : -0.002

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	0.909	0.982	3.806	-0.933	0.541	-0.003	-0.776	-0.694	0.003
4	A	4	THR	0	-0.016	-0.021	6.308	0.035	0.035	0.000	0.000	0.000	0.000
5	A	5	HIS	0	0.054	0.043	8.442	0.103	0.103	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.024	-0.013	11.049	-0.076	-0.076	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.056	0.023	13.141	0.023	0.023	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.015	-0.004	14.252	0.027	0.027	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.068	-0.057	15.419	0.022	0.022	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.020	0.026	13.604	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.884	0.908	17.685	0.336	0.336	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.793	-0.861	20.228	-0.183	-0.183	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.011	-0.005	20.300	0.013	0.013	0.000	0.000	0.000	0.000
14	A	14	HIS	0	0.005	0.015	16.217	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.029	-0.014	17.234	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.008	-0.002	18.391	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.873	-0.938	13.640	-0.568	-0.568	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.912	-0.960	9.801	-0.352	-0.352	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.065	-0.034	9.455	-0.154	-0.154	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.008	-0.009	3.548	-0.106	0.183	0.003	-0.054	-0.237	0.000
21	A	21	LEU	0	-0.023	-0.013	6.868	-0.139	-0.139	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.822	-0.920	4.342	-1.496	-1.310	-0.001	-0.032	-0.153	0.000
23	A	23	GLY	0	-0.002	0.003	8.356	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	24	TRP	0	-0.044	-0.015	11.880	0.100	0.100	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.012	0.013	14.885	-0.054	-0.054	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.005	0.015	16.965	0.018	0.018	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.859	0.901	20.164	0.048	0.048	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.846	0.922	20.197	-0.103	-0.103	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.822	0.902	21.916	0.049	0.049	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.854	-0.932	23.694	0.040	0.040	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.046	-0.039	25.300	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.028	0.031	27.210	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.000	0.007	25.553	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.003	-0.020	23.129	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.024	0.018	19.627	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.011	0.005	20.177	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.022	-0.020	15.397	0.023	0.023	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.783	-0.853	18.085	-0.095	-0.095	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.020	-0.002	11.884	0.033	0.033	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.841	0.880	15.723	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.758	-0.890	13.413	-0.447	-0.447	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.892	0.938	15.714	0.326	0.326	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.797	-0.870	17.176	-0.280	-0.280	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.018	0.001	18.474	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.029	-0.016	17.936	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.049	0.042	14.941	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.062	-0.021	17.644	0.033	0.033	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.018	-0.009	13.142	-0.030	-0.030	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.001	-0.004	17.004	0.035	0.035	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.034	0.023	16.527	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.027	0.009	18.115	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.061	0.014	19.249	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.018	0.002	20.605	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.041	-0.025	15.196	0.014	0.014	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.031	0.004	12.501	0.015	0.015	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.029	-0.007	12.080	0.042	0.042	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.049	-0.032	13.272	0.008	0.008	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.061	0.023	15.536	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.035	-0.018	11.160	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.015	0.000	14.350	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.855	-0.907	16.134	0.089	0.089	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.803	0.896	13.601	-0.383	-0.383	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.015	0.009	14.239	0.015	0.015	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.934	0.966	17.257	-0.175	-0.175	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.041	-0.004	18.546	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.829	-0.889	18.528	0.058	0.058	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.008	0.022	14.824	0.036	0.036	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.010	0.005	10.304	-0.064	-0.064	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.016	-0.010	9.616	0.152	0.152	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.842	0.907	2.670	-4.479	-4.707	6.605	-1.884	-4.492	-0.007
71	A	71	ALA	0	-0.024	-0.019	7.039	0.119	0.119	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.955	0.975	2.936	-2.179	-1.519	0.066	-0.202	-0.525	0.003
73	A	73	GLY	0	0.068	0.036	8.831	0.172	0.172	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.061	0.064	11.878	-0.103	-0.103	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.030	-0.002	14.365	0.043	0.043	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.811	0.878	16.670	0.136	0.136	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.034	0.000	20.371	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.851	0.935	22.753	0.142	0.142	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.006	-0.004	25.188	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.936	-0.962	28.093	-0.059	-0.059	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.028	-0.021	27.749	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.013	0.019	26.557	0.009	0.009	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.038	-0.002	28.010	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.946	0.966	28.779	0.101	0.101	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.002	0.016	23.091	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.014	0.011	23.095	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.049	-0.038	19.234	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.014	-0.008	22.172	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.831	0.875	24.592	0.161	0.161	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.002	0.014	19.420	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.826	-0.898	19.409	-0.101	-0.101	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.009	-0.007	13.008	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.859	-0.906	16.465	-0.073	-0.073	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.030	-0.023	12.173	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.023	0.031	11.325	0.052	0.052	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.033	-0.031	7.740	0.079	0.079	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.008	-0.011	8.901	-0.086	-0.086	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.880	-0.924	3.450	-0.006	1.529	0.036	-0.793	-0.778	-0.006
99	A	99	VAL	0	-0.007	-0.018	7.607	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.040	-0.016	5.683	0.201	0.201	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.018	0.004	9.308	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.814	-0.874	13.001	0.300	0.300	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.017	-0.013	16.258	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.966	0.984	19.415	-0.150	-0.150	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.004	-0.015	23.106	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.010	0.012	23.566	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.035	-0.008	26.216	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.013	0.007	27.568	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.028	-0.015	27.417	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.013	-0.005	23.026	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.795	-0.907	23.934	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.004	-0.004	24.926	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.104	0.059	27.855	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	TRP	0	-0.088	-0.048	20.974	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.672	0.808	24.624	0.024	0.024	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.026	0.001	26.682	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.854	-0.901	29.638	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.941	-0.958	31.622	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.870	-0.936	28.510	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.929	0.979	30.023	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.798	-0.874	33.184	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.012	0.011	33.385	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.016	-0.006	35.193	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.781	-0.914	35.446	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.836	-0.915	35.328	0.020	0.020	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.041	-0.020	32.638	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.714	0.809	30.997	0.017	0.017	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.025	0.003	30.342	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.950	0.991	31.037	-0.056	-0.056	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.042	-0.024	27.341	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.896	0.937	27.240	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.028	0.000	22.144	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.070	-0.034	22.202	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.711	-0.847	24.228	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.000	0.001	23.788	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.846	0.924	18.653	-0.095	-0.095	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.736	0.846	22.367	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.807	0.884	24.236	0.090	0.090	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.895	0.916	25.586	0.030	0.030	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.029	0.007	26.473	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.040	-0.038	19.857	-0.026	-0.026	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.822	-0.891	24.853	-0.109	-0.109	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.021	0.016	27.258	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.018	-0.009	24.794	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.833	0.884	20.647	0.208	0.208	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.009	0.010	26.075	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.847	0.900	29.436	0.053	0.053	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.029	-0.010	24.921	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.873	0.924	27.337	0.127	0.127	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.043	0.031	29.723	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.012	0.006	30.971	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.782	0.868	28.191	0.138	0.138	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.016	0.007	31.147	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.004	0.000	34.133	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	TRP	0	-0.020	-0.011	32.974	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.811	-0.876	32.477	-0.124	-0.124	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.009	-0.008	35.340	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.033	-0.002	38.809	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.935	-0.950	36.769	-0.085	-0.085	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.819	0.899	38.785	0.079	0.079	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.868	-0.899	40.382	-0.062	-0.062	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.010	0.002	42.361	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.045	-0.032	41.681	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.007	0.004	40.643	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.105	-0.061	35.573	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.012	-0.011	39.140	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.891	-0.929	35.008	-0.049	-0.049	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.032	-0.016	38.985	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.025	-0.014	40.474	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.027	0.003	36.676	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.056	-0.014	41.290	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.036	-0.019	43.824	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.968	0.984	47.262	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.039	-0.035	50.847	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.030	-0.030	52.039	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.013	-0.006	54.787	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.884	-0.928	57.223	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.037	0.021	54.526	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.038	-0.009	50.685	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.905	0.961	50.649	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.740	-0.835	48.692	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	PHE	0	-0.033	-0.011	43.956	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.006	-0.011	46.470	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.029	-0.022	42.712	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.001	-0.001	45.102	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.034	-0.002	46.067	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.934	0.959	43.157	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.074	-0.037	45.608	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.901	-0.941	50.161	0.005	0.005	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.056	0.028	52.862	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.023	-0.011	53.728	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.001	0.014	52.265	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.030	-0.028	49.192	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.014	0.011	45.302	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.025	0.012	47.271	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.035	-0.014	40.990	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.009	0.022	42.411	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	GLN	0	0.021	-0.017	44.252	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.015	-0.027	45.254	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.010	0.007	43.091	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.016	-0.015	45.876	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.075	0.037	49.333	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.022	0.002	46.496	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.835	0.918	46.466	0.032	0.032	0.000	0.000	0.000	0.000
205	A	205	GLN	0	0.037	0.008	48.002	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.022	-0.014	50.660	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.027	-0.005	44.752	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.030	0.015	48.314	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.030	-0.016	51.858	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.061	-0.020	50.161	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.003	0.003	51.796	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.085	-0.030	45.325	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.829	-0.929	48.685	-0.042	-0.042	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.848	0.933	45.620	0.050	0.050	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.021	-0.032	42.372	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	PHE	0	0.024	-0.004	36.758	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	GLN	0	0.042	0.011	38.398	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.032	0.002	34.293	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.033	0.011	36.510	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.827	0.905	32.335	0.025	0.025	0.000	0.000	0.000	0.000
221	A	221	CYS	0	-0.037	0.014	38.400	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.012	-0.033	37.895	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.880	0.916	43.128	0.013	0.013	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.911	-0.941	45.716	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.756	-0.861	47.211	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.891	-0.927	48.063	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.100	-0.067	44.455	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.994	0.982	46.373	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.069	-0.016	46.566	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.769	-0.880	41.480	-0.020	-0.020	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.981	0.989	42.893	0.012	0.012	0.000	0.000	0.000	0.000
232	A	232	GLN	0	0.013	0.009	37.815	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.045	0.021	39.515	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.808	-0.891	36.732	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.062	-0.027	38.409	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	THR	0	-0.027	-0.029	35.236	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.022	-0.034	38.169	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.028	0.016	38.987	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.799	-0.881	40.473	-0.033	-0.033	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.027	0.013	42.632	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.750	-0.848	45.146	-0.029	-0.029	0.000	0.000	0.000	0.000
242	A	242	MET	0	0.021	0.014	47.823	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.063	0.006	50.332	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.096	-0.058	53.527	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.016	0.012	52.711	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.937	-0.966	56.136	-0.028	-0.028	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.001	-0.024	56.242	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.812	-0.907	55.245	-0.038	-0.038	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.818	-0.894	53.499	-0.039	-0.039	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.047	-0.027	50.301	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.016	-0.002	50.241	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.813	-0.891	50.342	-0.053	-0.053	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.038	0.018	45.386	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.034	-0.045	45.917	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.730	-0.825	45.675	-0.046	-0.046	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.774	0.865	45.589	0.055	0.055	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.033	0.008	39.734	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	258	MET	0	0.011	0.002	41.162	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.013	-0.011	41.543	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	HIS	0	-0.011	0.002	36.088	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.011	0.002	36.394	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.008	-0.028	36.718	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.860	0.919	37.874	0.080	0.080	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.941	-0.974	33.620	-0.123	-0.123	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.082	-0.039	32.667	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.064	-0.046	32.967	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.010	0.032	35.527	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.085	-0.048	36.883	0.003	0.003	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.788	-0.865	40.394	-0.079	-0.079	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.045	-0.017	43.301	0.003	0.003	0.000	0.000	0.000	0.000
271	A	271	PRO	0	-0.040	-0.012	45.840	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.002	0.019	47.281	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.006	-0.015	50.906	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.020	-0.016	46.326	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	PRO	0	-0.051	-0.021	52.635	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.763	0.832	53.729	0.038	0.038	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.021	-0.001	57.717	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.072	0.048	59.654	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.042	0.014	60.281	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.837	-0.889	62.218	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.830	-0.908	63.408	-0.026	-0.026	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.015	-0.012	59.777	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	MET	0	-0.011	0.001	61.440	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.785	-0.882	63.763	-0.016	-0.016	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.810	0.904	62.420	0.026	0.026	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.032	-0.038	59.738	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.004	0.015	61.229	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.058	-0.048	57.493	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.818	-0.909	57.684	-0.021	-0.021	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.910	0.957	52.186	0.022	0.022	0.000	0.000	0.000	0.000
291	A	291	PRO	0	0.013	0.009	54.273	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.774	-0.886	52.190	-0.033	-0.033	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.040	0.019	53.157	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.823	0.913	47.468	0.034	0.034	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.031	-0.015	52.828	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.040	0.021	56.295	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.059	-0.031	59.932	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.808	-0.893	62.549	-0.023	-0.023	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.047	-0.008	64.064	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.871	0.931	66.588	0.021	0.021	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.725	-0.830	70.254	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.002	-0.023	73.046	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	GLY	0	0.028	0.022	76.173	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	PRO	0	0.001	-0.016	77.506	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.040	-0.012	78.426	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	PHE	0	0.020	0.000	78.049	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.899	0.975	82.972	0.010	0.010	0.000	0.000	0.000	0.000
308	A	308	GLN	0	0.008	-0.004	85.640	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.018	0.003	85.775	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.014	-0.008	86.876	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	PHE	0	-0.055	-0.019	79.565	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.830	0.878	83.287	0.007	0.007	0.000	0.000	0.000	0.000
313	A	313	VAL	0	0.071	0.023	77.851	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	PHE	0	-0.032	-0.018	76.421	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	GLN	0	0.015	0.010	80.323	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.847	-0.896	81.908	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.052	0.002	76.943	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.917	-0.952	76.024	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.091	-0.065	73.164	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	VAL	0	0.016	-0.003	74.467	0.001	0.001	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.800	0.902	69.201	0.016	0.016	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.002	-0.019	70.969	0.001	0.001	0.000	0.000	0.000	0.000
323	A	323	LEU	0	0.019	0.011	63.809	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.034	0.014	67.554	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	LEU	0	0.001	-0.001	63.033	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.038	0.034	62.671	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	LYS	1	0.863	0.900	61.579	0.016	0.016	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.046	0.057	66.027	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.020	0.005	64.610	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.005	-0.036	65.676	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.984	0.961	68.280	0.009	0.009	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.982	0.993	62.413	0.008	0.008	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.733	-0.819	62.628	-0.014	-0.014	0.000	0.000	0.000	0.000
334	A	334	VAL	0	0.021	0.011	64.778	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.011	-0.006	67.168	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.856	-0.916	59.996	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	337	LEU	0	0.052	0.017	61.633	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.830	-0.911	64.283	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.837	-0.910	63.412	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	340	VAL	0	-0.017	-0.005	60.218	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.027	0.011	62.717	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.832	0.916	65.764	0.008	0.008	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.809	0.901	60.882	0.007	0.007	0.000	0.000	0.000	0.000
344	A	344	HIS	0	-0.062	-0.020	59.882	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.944	0.965	64.313	0.007	0.007	0.000	0.000	0.000	0.000
346	A	346	ALA	0	0.080	0.053	67.807	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	GLN	0	-0.064	-0.048	69.950	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	GLY	0	-0.054	-0.044	71.474	0.001	0.001	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.026	0.018	68.036	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	ALA	0	-0.014	0.007	71.221	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	TRP	0	0.031	-0.004	71.582	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	ALA	0	-0.012	-0.002	73.376	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	ARG	1	0.857	0.927	71.229	0.011	0.011	0.000	0.000	0.000	0.000
354	A	354	VAL	0	0.026	0.014	73.442	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.826	-0.880	74.610	-0.013	-0.013	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.971	-0.997	77.124	-0.015	-0.015	0.000	0.000	0.000	0.000
357	A	357	GLY	0	-0.032	-0.006	79.137	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.029	0.016	80.394	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	PHE	0	-0.014	0.002	76.856	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	SER	0	-0.079	-0.068	76.950	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	GLY	0	-0.029	-0.018	76.964	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	GLY	0	0.026	0.006	76.469	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.020	-0.014	77.124	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	ALA	0	0.063	0.037	79.342	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	LYS	1	0.903	0.959	80.480	0.008	0.008	0.000	0.000	0.000	0.000
366	A	366	PHE	0	-0.028	-0.035	82.283	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	LEU	0	0.021	0.022	77.323	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.826	-0.924	81.758	-0.012	-0.012	0.000	0.000	0.000	0.000
369	A	369	PRO	0	-0.067	-0.035	84.327	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	VAL	0	-0.005	0.001	81.447	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	ARG	1	0.851	0.932	80.787	0.013	0.013	0.000	0.000	0.000	0.000
372	A	372	GLU	-1	-0.821	-0.902	80.326	-0.016	-0.016	0.000	0.000	0.000	0.000
373	A	373	ALA	0	0.035	0.014	80.326	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	374	LEU	0	0.010	0.002	75.930	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	LEU	0	-0.006	-0.004	75.936	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	GLN	0	-0.073	-0.019	75.223	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	377	ALA	0	-0.004	0.003	74.566	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	THR	0	-0.066	-0.065	71.673	0.000	0.000	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.909	-0.940	69.527	-0.022	-0.022	0.000	0.000	0.000	0.000
380	A	380	ALA	0	-0.039	-0.003	70.946	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	ARG	1	0.911	0.942	68.985	0.021	0.021	0.000	0.000	0.000	0.000
382	A	382	PRO	0	0.011	-0.014	72.369	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	GLY	0	-0.025	-0.007	70.792	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	384	ASP	-1	-0.835	-0.906	68.685	-0.019	-0.019	0.000	0.000	0.000	0.000
385	A	385	THR	0	-0.076	-0.071	68.483	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	LEU	0	0.004	0.011	69.262	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	387	LEU	0	-0.050	-0.029	67.014	0.001	0.001	0.000	0.000	0.000	0.000
388	A	388	PHE	0	0.021	-0.005	70.372	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	VAL	0	0.025	0.017	68.281	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	ALA	0	-0.012	0.006	71.670	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	GLY	0	0.018	-0.007	74.031	0.001	0.001	0.000	0.000	0.000	0.000
392	A	392	PRO	0	0.040	0.014	72.194	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	ARG	1	0.939	0.961	70.638	0.015	0.015	0.000	0.000	0.000	0.000
394	A	394	LYS	1	1.039	1.016	65.066	0.013	0.013	0.000	0.000	0.000	0.000
395	A	395	VAL	0	0.005	0.022	67.115	0.000	0.000	0.000	0.000	0.000	0.000
396	A	396	ALA	0	-0.035	-0.017	67.751	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	ALA	0	0.036	0.019	66.071	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	THR	0	0.039	0.002	62.811	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	ALA	0	-0.017	0.000	62.941	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	LEU	0	-0.041	-0.034	64.029	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	GLY	0	0.088	0.051	61.909	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	402	ALA	0	-0.045	-0.018	59.349	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	403	VAL	0	-0.050	-0.028	59.707	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	ARG	1	0.869	0.932	56.616	0.024	0.024	0.000	0.000	0.000	0.000
405	A	405	LEU	0	-0.038	-0.019	54.555	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	406	ARG	1	0.848	0.923	56.459	0.013	0.013	0.000	0.000	0.000	0.000
407	A	407	ALA	0	-0.004	-0.013	57.875	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	ALA	0	-0.013	-0.004	55.503	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	ASP	-1	-0.896	-0.954	53.135	-0.022	-0.022	0.000	0.000	0.000	0.000
410	A	410	LEU	0	-0.060	-0.026	55.174	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	LEU	0	-0.067	-0.037	58.143	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	GLY	0	-0.002	0.014	54.445	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	LEU	0	-0.034	-0.018	54.501	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	414	LYS	1	0.940	0.964	51.233	0.034	0.034	0.000	0.000	0.000	0.000
415	A	415	ARG	1	0.861	0.936	50.228	0.026	0.026	0.000	0.000	0.000	0.000
416	A	416	GLU	-1	-0.904	-0.950	45.056	-0.043	-0.043	0.000	0.000	0.000	0.000
417	A	417	GLY	0	-0.003	0.014	45.385	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	PHE	0	-0.020	-0.011	40.247	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	ARG	1	0.896	0.944	46.139	0.039	0.039	0.000	0.000	0.000	0.000
420	A	420	PHE	0	0.061	0.019	43.439	0.002	0.002	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.035	-0.020	49.591	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	TRP	0	-0.010	-0.003	49.242	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	VAL	0	-0.033	-0.005	54.211	0.001	0.001	0.000	0.000	0.000	0.000
424	A	424	VAL	0	0.039	-0.004	56.651	0.000	0.000	0.000	0.000	0.000	0.000
425	A	425	ASP	-1	-0.864	-0.935	59.078	-0.023	-0.023	0.000	0.000	0.000	0.000
426	A	426	PHE	0	0.000	0.006	56.783	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	PRO	0	0.007	0.002	61.888	0.000	0.000	0.000	0.000	0.000	0.000
428	A	428	LEU	0	0.027	-0.004	62.713	0.000	0.000	0.000	0.000	0.000	0.000
429	A	429	LEU	0	-0.038	-0.025	63.325	0.000	0.000	0.000	0.000	0.000	0.000
430	A	430	GLU	-1	-0.915	-0.968	61.799	-0.014	-0.014	0.000	0.000	0.000	0.000
431	A	431	TRP	0	-0.119	-0.063	61.251	0.000	0.000	0.000	0.000	0.000	0.000
432	A	432	ASP	-1	-0.856	-0.913	67.178	-0.010	-0.010	0.000	0.000	0.000	0.000
433	A	433	GLU	-1	-1.027	-1.008	68.958	-0.006	-0.006	0.000	0.000	0.000	0.000
434	A	434	GLU	-1	-0.949	-0.993	71.658	-0.009	-0.009	0.000	0.000	0.000	0.000
435	A	435	GLU	-1	-1.067	-1.005	74.108	-0.004	-0.004	0.000	0.000	0.000	0.000
436	A	436	GLU	-1	-0.957	-1.004	71.557	-0.007	-0.007	0.000	0.000	0.000	0.000
437	A	437	ALA	0	-0.031	0.008	71.312	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	TRP	0	0.046	0.013	68.267	0.000	0.000	0.000	0.000	0.000	0.000
439	A	439	THR	0	0.026	0.000	62.931	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	TYR	0	0.000	-0.002	57.900	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	441	MET	0	0.009	0.018	59.642	0.000	0.000	0.000	0.000	0.000	0.000
442	A	442	HIS	0	-0.028	-0.012	56.705	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	HIS	0	-0.022	-0.025	54.404	0.001	0.001	0.000	0.000	0.000	0.000
444	A	444	PRO	0	0.027	0.018	57.443	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	445	PHE	0	0.004	0.016	55.825	0.000	0.000	0.000	0.000	0.000	0.000
446	A	446	THR	0	-0.031	-0.011	57.436	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	447	SER	0	0.028	0.012	59.118	0.001	0.001	0.000	0.000	0.000	0.000
448	A	448	PRO	0	0.003	0.010	61.707	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	449	HIS	0	0.025	-0.010	64.512	0.000	0.000	0.000	0.000	0.000	0.000
450	A	450	PRO	0	0.032	0.005	64.995	0.001	0.001	0.000	0.000	0.000	0.000
451	A	451	GLU	-1	-0.925	-0.966	67.869	-0.020	-0.020	0.000	0.000	0.000	0.000
452	A	452	ASP	-1	-0.811	-0.884	68.960	-0.018	-0.018	0.000	0.000	0.000	0.000
453	A	453	LEU	0	-0.011	-0.006	68.938	0.001	0.001	0.000	0.000	0.000	0.000
454	A	454	PRO	0	-0.036	-0.029	71.182	0.001	0.001	0.000	0.000	0.000	0.000
455	A	455	LEU	0	-0.044	-0.026	73.217	0.001	0.001	0.000	0.000	0.000	0.000
456	A	456	LEU	0	0.022	0.022	68.761	0.000	0.000	0.000	0.000	0.000	0.000
457	A	457	GLU	-1	-0.757	-0.843	72.562	-0.013	-0.013	0.000	0.000	0.000	0.000
458	A	458	LYS	1	0.843	0.926	75.789	0.013	0.013	0.000	0.000	0.000	0.000
459	A	459	ASP	-1	-0.950	-0.992	75.515	-0.013	-0.013	0.000	0.000	0.000	0.000
460	A	460	PRO	0	0.036	0.030	71.171	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	461	GLY	0	0.059	0.047	70.524	0.000	0.000	0.000	0.000	0.000	0.000
462	A	462	ARG	1	0.743	0.834	68.899	0.018	0.018	0.000	0.000	0.000	0.000
463	A	463	VAL	0	-0.007	0.013	67.989	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	464	ARG	1	0.752	0.854	64.797	0.021	0.021	0.000	0.000	0.000	0.000
465	A	465	ALA	0	0.022	0.018	61.077	0.000	0.000	0.000	0.000	0.000	0.000
466	A	466	LEU	0	-0.048	-0.012	59.763	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	467	ALA	0	-0.003	-0.014	56.795	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	468	TYR	0	-0.062	-0.048	51.704	0.000	0.000	0.000	0.000	0.000	0.000
469	A	469	ASP	-1	-0.840	-0.910	52.321	-0.026	-0.026	0.000	0.000	0.000	0.000
470	A	470	LEU	0	-0.069	-0.030	46.503	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	471	VAL	0	0.001	-0.005	49.339	0.001	0.001	0.000	0.000	0.000	0.000
472	A	472	LEU	0	-0.004	-0.007	43.524	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	473	ASN	0	-0.065	-0.039	45.785	0.002	0.002	0.000	0.000	0.000	0.000
474	A	474	GLY	0	0.037	0.022	49.191	0.001	0.001	0.000	0.000	0.000	0.000
475	A	475	VAL	0	-0.100	-0.046	46.055	0.003	0.003	0.000	0.000	0.000	0.000
476	A	476	GLU	-1	-0.870	-0.925	48.681	-0.027	-0.027	0.000	0.000	0.000	0.000
477	A	477	VAL	0	-0.067	-0.049	44.258	0.000	0.000	0.000	0.000	0.000	0.000
478	A	478	GLY	0	0.012	-0.001	45.089	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	479	GLY	0	0.081	0.058	47.477	0.001	0.001	0.000	0.000	0.000	0.000
480	A	480	GLY	0	-0.055	-0.029	49.832	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	481	SER	0	0.009	0.003	52.054	0.001	0.001	0.000	0.000	0.000	0.000
482	A	482	ILE	0	0.009	0.014	54.478	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	483	ARG	1	0.752	0.845	50.806	0.030	0.030	0.000	0.000	0.000	0.000
484	A	484	ILE	0	-0.002	0.018	57.568	0.000	0.000	0.000	0.000	0.000	0.000
485	A	485	HIS	0	-0.011	-0.010	59.403	0.000	0.000	0.000	0.000	0.000	0.000
486	A	486	ASP	-1	-0.852	-0.919	60.807	-0.017	-0.017	0.000	0.000	0.000	0.000
487	A	487	PRO	0	0.084	0.027	63.598	0.000	0.000	0.000	0.000	0.000	0.000
488	A	488	ARG	1	0.918	0.955	65.057	0.016	0.016	0.000	0.000	0.000	0.000
489	A	489	LEU	0	-0.039	-0.014	65.700	0.001	0.001	0.000	0.000	0.000	0.000
490	A	490	GLN	0	0.038	0.017	61.409	0.000	0.000	0.000	0.000	0.000	0.000
491	A	491	ALA	0	0.065	0.034	65.074	0.001	0.001	0.000	0.000	0.000	0.000
492	A	492	ARG	1	0.742	0.814	67.988	0.015	0.015	0.000	0.000	0.000	0.000
493	A	493	VAL	0	0.027	0.006	64.496	0.000	0.000	0.000	0.000	0.000	0.000
494	A	494	PHE	0	0.017	-0.006	61.399	0.000	0.000	0.000	0.000	0.000	0.000
495	A	495	ARG	1	0.886	0.952	67.304	0.012	0.012	0.000	0.000	0.000	0.000
496	A	496	LEU	0	-0.048	-0.012	69.310	0.001	0.001	0.000	0.000	0.000	0.000
497	A	497	LEU	0	-0.057	-0.030	63.715	0.000	0.000	0.000	0.000	0.000	0.000
498	A	498	GLY	0	0.056	0.049	67.853	0.000	0.000	0.000	0.000	0.000	0.000
499	A	499	ILE	0	-0.052	-0.008	63.308	0.000	0.000	0.000	0.000	0.000	0.000
500	A	500	GLY	0	0.059	0.027	67.506	0.000	0.000	0.000	0.000	0.000	0.000
501	A	501	GLU	-1	-0.897	-0.969	67.419	-0.010	-0.010	0.000	0.000	0.000	0.000
502	A	502	GLU	-1	-1.035	-1.016	67.836	-0.004	-0.004	0.000	0.000	0.000	0.000
503	A	503	GLU	-1	-0.805	-0.905	64.489	-0.007	-0.007	0.000	0.000	0.000	0.000
504	A	504	GLN	0	-0.022	-0.020	62.993	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	505	ARG	1	0.924	0.953	62.043	0.006	0.006	0.000	0.000	0.000	0.000
506	A	506	GLU	-1	-0.974	-0.985	60.401	-0.004	-0.004	0.000	0.000	0.000	0.000
507	A	507	LYS	1	0.814	0.897	58.354	0.007	0.007	0.000	0.000	0.000	0.000
508	A	508	PHE	0	-0.003	-0.011	56.861	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	509	GLY	0	0.025	0.028	58.833	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	510	PHE	0	0.001	-0.008	53.177	0.000	0.000	0.000	0.000	0.000	0.000
511	A	511	PHE	0	-0.015	-0.011	54.208	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	512	LEU	0	0.005	-0.013	57.294	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	513	GLU	-1	-0.861	-0.907	60.201	-0.013	-0.013	0.000	0.000	0.000	0.000
514	A	514	ALA	0	-0.007	-0.006	56.512	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	515	LEU	0	-0.031	-0.015	58.314	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	516	GLU	-1	-0.987	-0.991	60.514	-0.014	-0.014	0.000	0.000	0.000	0.000
517	A	517	TYR	0	-0.159	-0.085	59.568	0.000	0.000	0.000	0.000	0.000	0.000
518	A	518	GLY	0	-0.036	-0.008	60.493	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	519	ALA	0	0.007	0.014	58.099	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	520	PRO	0	0.013	0.018	55.522	0.001	0.001	0.000	0.000	0.000	0.000
521	A	521	PRO	0	0.030	0.018	57.816	0.000	0.000	0.000	0.000	0.000	0.000
522	A	522	HIS	0	-0.006	-0.005	53.391	-0.001	-0.001	0.000	0.000	0.000	0.000
523	A	523	GLY	0	0.063	0.031	53.273	0.002	0.002	0.000	0.000	0.000	0.000
524	A	524	GLY	0	0.010	0.023	49.868	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	525	ILE	0	-0.064	-0.025	46.493	0.001	0.001	0.000	0.000	0.000	0.000
526	A	526	ALA	0	0.016	0.014	45.108	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	527	TRP	0	-0.001	-0.009	40.431	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	528	GLY	0	0.062	0.030	42.296	0.000	0.000	0.000	0.000	0.000	0.000
529	A	529	LEU	0	-0.007	-0.022	35.129	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	530	ASP	-1	-0.769	-0.877	36.005	-0.039	-0.039	0.000	0.000	0.000	0.000
531	A	531	ARG	1	0.882	0.923	37.911	0.025	0.025	0.000	0.000	0.000	0.000
532	A	532	LEU	0	0.048	0.031	39.397	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	533	LEU	0	0.018	-0.001	33.613	-0.003	-0.003	0.000	0.000	0.000	0.000
534	A	534	ALA	0	-0.024	-0.017	36.753	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	535	LEU	0	-0.003	0.001	38.294	0.000	0.000	0.000	0.000	0.000	0.000
536	A	536	MET	0	-0.046	-0.010	36.328	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	537	THR	0	-0.063	-0.045	33.362	-0.004	-0.004	0.000	0.000	0.000	0.000
538	A	538	GLY	0	0.005	0.027	36.442	0.001	0.001	0.000	0.000	0.000	0.000
539	A	539	SER	0	-0.050	-0.027	35.854	0.003	0.003	0.000	0.000	0.000	0.000
540	A	540	PRO	0	-0.017	-0.004	37.741	0.001	0.001	0.000	0.000	0.000	0.000
541	A	541	SER	0	-0.036	-0.053	38.725	0.003	0.003	0.000	0.000	0.000	0.000
542	A	542	ILE	0	0.014	0.003	37.721	-0.003	-0.003	0.000	0.000	0.000	0.000
543	A	543	ARG	1	0.852	0.930	35.421	0.006	0.006	0.000	0.000	0.000	0.000
544	A	544	GLU	-1	-0.752	-0.830	33.205	-0.023	-0.023	0.000	0.000	0.000	0.000
545	A	545	VAL	0	-0.003	0.015	31.992	-0.006	-0.006	0.000	0.000	0.000	0.000
546	A	546	ILE	0	0.021	0.029	31.775	-0.004	-0.004	0.000	0.000	0.000	0.000
547	A	547	ALA	0	0.016	0.009	26.742	0.004	0.004	0.000	0.000	0.000	0.000
548	A	548	PHE	0	0.013	-0.011	24.206	0.005	0.005	0.000	0.000	0.000	0.000
549	A	549	PRO	0	-0.038	0.006	30.263	0.001	0.001	0.000	0.000	0.000	0.000
550	A	550	LYS	1	0.969	0.999	34.059	0.006	0.006	0.000	0.000	0.000	0.000
551	A	551	ASN	0	0.037	-0.010	36.857	-0.006	-0.006	0.000	0.000	0.000	0.000
552	A	552	LYS	1	0.925	0.940	39.077	-0.002	-0.002	0.000	0.000	0.000	0.000
553	A	553	GLU	-1	-0.874	-0.910	42.435	0.015	0.015	0.000	0.000	0.000	0.000
554	A	554	GLY	0	0.023	0.022	41.117	0.001	0.001	0.000	0.000	0.000	0.000
555	A	555	LYS	1	0.861	0.919	39.488	-0.017	-0.017	0.000	0.000	0.000	0.000
556	A	556	ASP	-1	-0.767	-0.878	32.625	0.023	0.023	0.000	0.000	0.000	0.000
557	A	557	PRO	0	-0.057	-0.018	34.163	0.005	0.005	0.000	0.000	0.000	0.000
558	A	558	LEU	0	-0.077	-0.025	27.079	0.007	0.007	0.000	0.000	0.000	0.000
559	A	559	THR	0	-0.059	-0.051	30.561	0.010	0.010	0.000	0.000	0.000	0.000
560	A	560	GLY	0	-0.039	-0.011	31.956	0.004	0.004	0.000	0.000	0.000	0.000
561	A	561	ALA	0	0.003	0.008	35.084	0.001	0.001	0.000	0.000	0.000	0.000
562	A	562	PRO	0	-0.030	-0.028	36.776	-0.003	-0.003	0.000	0.000	0.000	0.000
563	A	563	SER	0	0.028	0.014	38.345	0.001	0.001	0.000	0.000	0.000	0.000
564	A	564	PRO	0	-0.023	-0.015	40.380	-0.002	-0.002	0.000	0.000	0.000	0.000
565	A	565	VAL	0	-0.002	0.005	40.725	0.003	0.003	0.000	0.000	0.000	0.000
566	A	566	PRO	0	0.005	-0.003	41.366	-0.001	-0.001	0.000	0.000	0.000	0.000
567	A	567	GLU	-1	-0.908	-0.948	44.426	0.026	0.026	0.000	0.000	0.000	0.000
568	A	568	GLU	-1	-0.890	-0.964	46.430	0.035	0.035	0.000	0.000	0.000	0.000
569	A	569	GLN	0	-0.010	-0.004	40.120	0.001	0.001	0.000	0.000	0.000	0.000
570	A	570	LEU	0	-0.001	-0.003	45.187	-0.002	-0.002	0.000	0.000	0.000	0.000
571	A	571	ARG	1	0.965	0.985	47.725	-0.024	-0.024	0.000	0.000	0.000	0.000
572	A	572	GLU	-1	-0.971	-0.977	44.598	0.026	0.026	0.000	0.000	0.000	0.000
573	A	573	LEU	0	-0.033	-0.024	44.621	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	574	GLY	0	-0.032	0.000	48.811	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	575	LEU	0	-0.043	-0.023	48.848	-0.002	-0.002	0.000	0.000	0.000	0.000
576	A	576	MET	0	-0.006	-0.020	51.698	0.002	0.002	0.000	0.000	0.000	0.000
577	A	577	VAL	0	0.015	0.015	49.767	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	578	VAL	0	0.016	0.001	52.910	0.000	0.000	0.000	0.000	0.000	0.000
579	A	579	ARG	1	0.952	0.967	55.525	-0.011	-0.011	0.000	0.000	0.000	0.000
580	A	580	PRO	0	0.005	0.027	51.489	-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)