FMO DATABASE

FMODB ID: QVRLY

Calculation Name: 2J42-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J42

Chain ID: A

ChEMBL ID:

UniProt ID: O86171

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:

Apendix: None

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	516
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9689814.404635
FMO2-HF: Nuclear repulsion	9487538.376808
FMO2-HF: Total energy	-202276.027827
FMO2-MP2: Total energy	-202867.634916

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:18:PHE)

Summations of interaction energy for fragment #1(A:18:PHE)

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.
-8.895	0.372	2.163	-3.359	-8.075	0.009

Interaction energy analysis for fragmet #1(A:18:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.019

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	20	ILE	0	-0.015	-0.006	3.028	-1.113	1.156	0.064	-0.720	-1.613	0.003
4	A	21	ASN	0	-0.045	-0.021	2.288	-3.186	-0.920	0.847	-1.059	-2.054	-0.007
5	A	22	GLY	0	0.101	0.055	4.102	0.274	0.380	0.001	-0.044	-0.063	0.000
6	A	23	LEU	0	-0.018	0.007	7.867	0.050	0.050	0.000	0.000	0.000	0.000
7	A	24	MET	0	-0.018	0.058	9.684	-0.083	-0.083	0.000	0.000	0.000	0.000
8	A	25	GLY	0	0.041	-0.022	12.798	0.062	0.062	0.000	0.000	0.000	0.000
9	A	26	TYR	0	-0.026	0.041	15.826	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	27	TYR	0	0.092	0.063	17.278	0.027	0.027	0.000	0.000	0.000	0.000
11	A	28	PHE	0	-0.059	-0.011	22.479	0.002	0.002	0.000	0.000	0.000	0.000
12	A	29	GLU	-1	-0.804	-0.911	25.977	-0.075	-0.075	0.000	0.000	0.000	0.000
13	A	30	ASN	0	-0.050	-0.017	29.091	0.002	0.002	0.000	0.000	0.000	0.000
14	A	31	ASP	-1	-0.875	-0.953	29.839	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	32	PHE	0	-0.058	-0.051	30.365	0.003	0.003	0.000	0.000	0.000	0.000
16	A	33	PHE	0	-0.018	-0.023	25.906	0.003	0.003	0.000	0.000	0.000	0.000
17	A	34	ASN	0	-0.027	-0.024	27.331	0.005	0.005	0.000	0.000	0.000	0.000
18	A	35	LEU	0	0.031	0.016	21.695	0.000	0.000	0.000	0.000	0.000	0.000
19	A	36	ASN	0	-0.013	-0.009	23.817	0.009	0.009	0.000	0.000	0.000	0.000
20	A	37	ILE	0	-0.055	-0.027	19.514	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	38	ILE	0	-0.040	0.000	15.680	0.012	0.012	0.000	0.000	0.000	0.000
22	A	39	SER	0	0.026	0.020	14.778	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	40	PRO	0	-0.001	-0.020	10.129	0.034	0.034	0.000	0.000	0.000	0.000
24	A	41	THR	0	-0.076	-0.081	11.297	0.048	0.048	0.000	0.000	0.000	0.000
25	A	42	LEU	0	0.012	0.001	7.621	-0.096	-0.096	0.000	0.000	0.000	0.000
26	A	43	ASP	-1	-0.814	-0.871	9.001	-0.129	-0.129	0.000	0.000	0.000	0.000
27	A	44	GLY	0	0.026	-0.002	11.420	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	45	ASN	0	-0.023	-0.037	14.680	0.022	0.022	0.000	0.000	0.000	0.000
29	A	46	LEU	0	-0.009	0.011	14.787	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	47	THR	0	-0.070	-0.043	16.854	0.020	0.020	0.000	0.000	0.000	0.000
31	A	48	PHE	0	0.084	0.020	17.618	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	49	SER	0	0.030	0.033	19.934	0.028	0.028	0.000	0.000	0.000	0.000
33	A	50	LYS	1	1.013	0.990	22.197	0.085	0.085	0.000	0.000	0.000	0.000
34	A	51	GLU	-1	-1.082	-1.046	23.022	-0.126	-0.126	0.000	0.000	0.000	0.000
35	A	52	ASP	-1	-0.902	-0.930	19.415	-0.222	-0.222	0.000	0.000	0.000	0.000
36	A	53	ILE	0	0.087	0.047	22.361	0.001	0.001	0.000	0.000	0.000	0.000
37	A	54	ASN	0	-0.093	-0.058	25.086	0.017	0.017	0.000	0.000	0.000	0.000
38	A	55	SER	0	-0.076	-0.044	25.216	0.003	0.003	0.000	0.000	0.000	0.000
39	A	56	ILE	0	0.057	0.043	26.043	0.005	0.005	0.000	0.000	0.000	0.000
40	A	57	LEU	0	-0.016	-0.011	28.431	0.003	0.003	0.000	0.000	0.000	0.000
41	A	58	GLY	0	0.020	-0.006	31.548	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	59	ASN	0	0.012	0.019	30.124	0.000	0.000	0.000	0.000	0.000	0.000
43	A	60	LYS	1	0.820	0.924	28.093	0.081	0.081	0.000	0.000	0.000	0.000
44	A	61	ILE	0	-0.097	-0.041	27.861	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	62	ILE	0	0.060	0.049	24.230	0.006	0.006	0.000	0.000	0.000	0.000
46	A	63	LYS	1	0.808	0.944	27.470	0.058	0.058	0.000	0.000	0.000	0.000
47	A	64	SER	0	-0.016	-0.005	26.791	0.003	0.003	0.000	0.000	0.000	0.000
48	A	65	ALA	0	0.003	-0.024	21.526	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	66	ARG	1	0.888	0.939	21.093	0.068	0.068	0.000	0.000	0.000	0.000
50	A	67	TRP	0	0.029	0.037	16.042	0.003	0.003	0.000	0.000	0.000	0.000
51	A	68	ILE	0	-0.022	0.003	15.691	0.022	0.022	0.000	0.000	0.000	0.000
52	A	69	GLY	0	0.009	-0.020	12.884	-0.045	-0.045	0.000	0.000	0.000	0.000
53	A	70	LEU	0	-0.019	0.027	11.590	0.029	0.029	0.000	0.000	0.000	0.000
54	A	71	ILE	0	0.014	-0.008	12.296	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	72	LYS	1	0.883	0.965	6.498	-0.773	-0.773	0.000	0.000	0.000	0.000
56	A	73	PRO	0	0.006	0.042	12.281	0.037	0.037	0.000	0.000	0.000	0.000
57	A	74	SER	0	0.016	-0.065	13.762	0.035	0.035	0.000	0.000	0.000	0.000
58	A	75	ILE	0	-0.027	-0.017	15.338	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	76	THR	0	-0.013	0.001	19.115	0.001	0.001	0.000	0.000	0.000	0.000
60	A	77	GLY	0	0.013	0.021	21.840	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	78	GLU	-1	-0.954	-0.975	22.988	0.054	0.054	0.000	0.000	0.000	0.000
62	A	79	TYR	0	0.011	0.003	18.498	0.004	0.004	0.000	0.000	0.000	0.000
63	A	80	ILE	0	0.030	0.014	22.947	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	81	LEU	0	-0.014	-0.001	18.931	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	82	SER	0	-0.007	-0.004	22.474	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	83	THR	0	-0.005	-0.001	22.039	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	84	ASN	0	0.007	0.057	24.313	0.008	0.008	0.000	0.000	0.000	0.000
68	A	85	SER	0	-0.047	0.016	26.884	0.004	0.004	0.000	0.000	0.000	0.000
69	A	86	PRO	0	0.009	-0.058	26.844	0.001	0.001	0.000	0.000	0.000	0.000
70	A	87	ASN	0	0.074	0.056	28.422	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	88	CYS	0	0.032	0.017	24.901	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	89	ARG	1	0.946	1.009	25.821	0.012	0.012	0.000	0.000	0.000	0.000
73	A	90	VAL	0	-0.025	-0.026	21.330	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	91	GLU	-1	-0.913	-0.961	22.371	0.012	0.012	0.000	0.000	0.000	0.000
75	A	92	LEU	0	0.008	0.022	19.007	0.002	0.002	0.000	0.000	0.000	0.000
76	A	93	ASN	0	-0.005	-0.013	20.383	0.014	0.014	0.000	0.000	0.000	0.000
77	A	94	GLY	0	0.030	0.017	23.584	0.004	0.004	0.000	0.000	0.000	0.000
78	A	95	GLU	-1	-0.926	-0.958	26.053	0.029	0.029	0.000	0.000	0.000	0.000
79	A	96	ILE	0	-0.020	-0.028	26.054	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	97	PHE	0	0.021	-0.004	25.313	0.000	0.000	0.000	0.000	0.000	0.000
81	A	98	ASN	0	0.034	0.008	22.804	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	99	LEU	0	-0.122	-0.051	26.601	0.002	0.002	0.000	0.000	0.000	0.000
83	A	100	SER	0	-0.029	-0.029	28.913	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	101	LEU	0	-0.040	-0.008	30.057	0.001	0.001	0.000	0.000	0.000	0.000
85	A	102	ASN	0	0.012	0.004	29.754	0.002	0.002	0.000	0.000	0.000	0.000
86	A	103	THR	0	-0.030	0.006	30.959	0.001	0.001	0.000	0.000	0.000	0.000
87	A	104	SER	0	0.006	0.001	27.699	0.001	0.001	0.000	0.000	0.000	0.000
88	A	105	ASN	0	-0.019	-0.012	29.706	0.001	0.001	0.000	0.000	0.000	0.000
89	A	106	THR	0	-0.054	-0.018	27.041	0.004	0.004	0.000	0.000	0.000	0.000
90	A	107	VAL	0	0.101	0.031	22.718	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	108	ASN	0	-0.021	-0.004	23.951	0.011	0.011	0.000	0.000	0.000	0.000
92	A	109	LEU	0	-0.005	0.024	18.089	0.003	0.003	0.000	0.000	0.000	0.000
93	A	110	ILE	0	0.026	-0.006	20.072	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	111	GLN	0	-0.047	0.009	13.972	0.002	0.002	0.000	0.000	0.000	0.000
95	A	112	GLY	0	0.015	0.016	15.245	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	113	ASN	0	-0.102	-0.046	16.170	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	114	VAL	0	0.025	-0.009	12.401	0.006	0.006	0.000	0.000	0.000	0.000
98	A	115	TYR	0	-0.021	-0.029	15.307	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	116	ASP	-1	-0.893	-0.974	16.221	0.016	0.016	0.000	0.000	0.000	0.000
100	A	117	ILE	0	-0.034	0.002	14.188	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	118	ARG	1	0.949	0.944	17.981	0.013	0.013	0.000	0.000	0.000	0.000
102	A	119	ILE	0	-0.009	0.003	18.063	0.007	0.007	0.000	0.000	0.000	0.000
103	A	120	GLU	-1	-0.964	-0.968	21.386	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	121	GLN	0	0.060	-0.002	23.997	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	122	LEU	0	-0.070	-0.038	26.086	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	123	MET	0	0.014	0.029	28.340	0.005	0.005	0.000	0.000	0.000	0.000
107	A	124	SER	0	0.031	0.013	31.109	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	125	GLU	-1	-0.956	-0.967	34.393	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	126	ASN	0	0.006	0.002	31.480	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	127	GLN	0	0.028	-0.008	33.340	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	128	LEU	0	-0.018	0.004	29.249	0.000	0.000	0.000	0.000	0.000	0.000
112	A	129	LEU	0	0.062	0.027	31.175	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	130	LYS	1	0.830	0.902	28.906	0.085	0.085	0.000	0.000	0.000	0.000
114	A	131	ASN	0	0.052	0.021	27.175	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	132	TYR	0	0.084	0.037	23.690	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	133	GLU	-1	-0.861	-0.917	22.829	-0.129	-0.129	0.000	0.000	0.000	0.000
117	A	134	GLY	0	-0.078	-0.062	22.162	0.007	0.007	0.000	0.000	0.000	0.000
118	A	135	ILE	0	-0.034	0.002	20.246	0.012	0.012	0.000	0.000	0.000	0.000
119	A	136	LYS	1	0.884	0.952	19.728	0.049	0.049	0.000	0.000	0.000	0.000
120	A	137	LEU	0	0.031	0.015	16.484	0.009	0.009	0.000	0.000	0.000	0.000
121	A	138	TYR	0	-0.109	-0.129	18.333	0.000	0.000	0.000	0.000	0.000	0.000
122	A	139	TRP	0	0.001	-0.017	15.411	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	140	GLU	-1	-0.941	-0.962	21.102	0.034	0.034	0.000	0.000	0.000	0.000
124	A	141	THR	0	-0.009	0.010	22.186	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	142	SER	0	0.057	0.008	24.092	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	143	ASP	-1	-0.951	-0.954	25.119	0.055	0.055	0.000	0.000	0.000	0.000
127	A	144	ILE	0	-0.004	0.012	26.029	0.000	0.000	0.000	0.000	0.000	0.000
128	A	145	ILE	0	-0.064	-0.053	21.206	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	146	LYS	1	0.970	0.985	22.927	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	147	GLU	-1	-0.965	-0.996	16.985	0.086	0.086	0.000	0.000	0.000	0.000
131	A	148	ILE	0	-0.087	-0.008	15.510	0.001	0.001	0.000	0.000	0.000	0.000
132	A	149	ILE	0	0.036	0.021	12.685	0.010	0.010	0.000	0.000	0.000	0.000
133	A	150	PRO	0	0.105	0.052	11.273	-0.039	-0.039	0.000	0.000	0.000	0.000
134	A	151	SER	0	-0.025	-0.087	7.343	0.044	0.044	0.000	0.000	0.000	0.000
135	A	152	GLU	-1	-0.951	-0.973	6.652	0.762	0.762	0.000	0.000	0.000	0.000
136	A	153	VAL	0	-0.049	-0.014	7.983	0.010	0.010	0.000	0.000	0.000	0.000
137	A	154	LEU	0	-0.043	-0.001	9.754	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	155	LEU	0	-0.031	0.017	7.120	0.024	0.024	0.000	0.000	0.000	0.000
139	A	156	LYS	1	0.911	0.981	6.484	0.180	0.180	0.000	0.000	0.000	0.000
140	A	157	PRO	0	0.020	0.007	9.251	0.126	0.126	0.000	0.000	0.000	0.000
141	A	158	ASN	0	-0.028	-0.042	9.203	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	159	TYR	0	-0.019	-0.058	11.089	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	160	SER	0	-0.035	0.004	11.670	0.014	0.014	0.000	0.000	0.000	0.000
144	A	161	ASN	0	0.039	-0.009	13.384	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	162	THR	0	0.000	0.028	17.123	0.016	0.016	0.000	0.000	0.000	0.000
146	A	163	ASN	0	-0.027	-0.011	19.539	0.000	0.000	0.000	0.000	0.000	0.000
147	A	164	GLU	-1	-0.992	-0.996	21.793	0.026	0.026	0.000	0.000	0.000	0.000
148	A	186	ARG	1	0.906	0.920	27.714	0.032	0.032	0.000	0.000	0.000	0.000
149	A	187	ASP	-1	-0.772	-0.881	21.589	-0.050	-0.050	0.000	0.000	0.000	0.000
150	A	188	THR	0	-0.049	-0.007	25.050	0.007	0.007	0.000	0.000	0.000	0.000
151	A	189	ASH	0	-0.052	-0.047	21.665	0.009	0.009	0.000	0.000	0.000	0.000
152	A	190	ARG	1	0.855	0.940	21.270	0.032	0.032	0.000	0.000	0.000	0.000
153	A	191	ASP	-1	-0.798	-0.936	17.269	-0.060	-0.060	0.000	0.000	0.000	0.000
154	A	192	GLY	0	-0.058	-0.021	16.932	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	193	ILE	0	-0.018	-0.014	17.508	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	194	PRO	0	-0.001	0.010	20.719	0.013	0.013	0.000	0.000	0.000	0.000
157	A	195	ASP	-1	-0.756	-0.901	24.476	-0.042	-0.042	0.000	0.000	0.000	0.000
158	A	196	GLU	-1	-1.013	-1.010	26.737	-0.057	-0.057	0.000	0.000	0.000	0.000
159	A	197	TRP	0	0.021	-0.013	20.592	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	198	GLU	-1	-0.808	-0.872	21.950	-0.068	-0.068	0.000	0.000	0.000	0.000
161	A	199	ILE	0	-0.031	-0.007	24.536	0.003	0.003	0.000	0.000	0.000	0.000
162	A	200	ASN	0	-0.129	-0.071	28.139	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	201	GLY	0	-0.002	-0.003	24.974	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	202	TYR	0	0.002	-0.019	18.125	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	203	THR	0	-0.035	-0.015	21.169	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	204	VAL	0	0.004	-0.003	15.888	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	205	MET	0	0.011	0.031	17.460	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	206	ASN	0	-0.005	-0.007	12.766	-0.044	-0.044	0.000	0.000	0.000	0.000
169	A	207	GLN	0	0.026	-0.011	15.454	0.024	0.024	0.000	0.000	0.000	0.000
170	A	208	LYN	0	0.041	0.046	15.242	0.010	0.010	0.000	0.000	0.000	0.000
171	A	209	ALA	0	-0.003	-0.018	17.282	0.009	0.009	0.000	0.000	0.000	0.000
172	A	210	VAL	0	0.082	0.052	20.842	0.002	0.002	0.000	0.000	0.000	0.000
173	A	211	ALA	0	-0.045	-0.027	24.058	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	212	TRP	0	-0.020	-0.009	25.894	0.008	0.008	0.000	0.000	0.000	0.000
175	A	213	ASP	-1	-0.950	-0.991	28.722	-0.064	-0.064	0.000	0.000	0.000	0.000
176	A	214	ASP	-1	-0.795	-0.901	30.278	-0.064	-0.064	0.000	0.000	0.000	0.000
177	A	215	LYS	1	0.747	0.850	27.608	0.095	0.095	0.000	0.000	0.000	0.000
178	A	216	PHE	0	0.030	0.020	23.872	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	217	ALA	0	0.042	0.027	26.678	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	218	ALA	0	-0.046	-0.014	27.816	0.002	0.002	0.000	0.000	0.000	0.000
181	A	219	ASN	0	-0.050	-0.019	25.080	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	220	GLY	0	0.048	0.051	25.598	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	221	TYR	0	-0.042	-0.031	20.930	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	222	LYS	1	1.022	1.010	17.792	0.145	0.145	0.000	0.000	0.000	0.000
185	A	223	LYS	1	0.950	0.988	21.461	0.057	0.057	0.000	0.000	0.000	0.000
186	A	224	TYR	0	-0.040	-0.012	16.829	0.000	0.000	0.000	0.000	0.000	0.000
187	A	225	VAL	0	-0.022	-0.035	22.025	0.002	0.002	0.000	0.000	0.000	0.000
188	A	226	SER	0	0.012	-0.002	20.938	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	227	ASN	0	-0.027	-0.028	22.845	0.007	0.007	0.000	0.000	0.000	0.000
190	A	228	PRO	0	0.104	0.066	23.483	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	229	PHE	0	-0.029	-0.023	25.413	0.003	0.003	0.000	0.000	0.000	0.000
192	A	230	LYS	1	0.756	0.872	22.809	0.021	0.021	0.000	0.000	0.000	0.000
193	A	231	PRO	0	0.061	0.061	18.943	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	232	CYS	0	0.042	0.073	16.059	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	233	THR	0	-0.041	-0.008	18.849	0.010	0.010	0.000	0.000	0.000	0.000
196	A	234	ALA	0	-0.060	-0.022	18.344	0.005	0.005	0.000	0.000	0.000	0.000
197	A	235	ASN	0	-0.014	-0.003	20.191	0.002	0.002	0.000	0.000	0.000	0.000
198	A	236	ASP	-1	-0.871	-0.961	14.814	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	237	PRO	0	-0.028	-0.008	12.640	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	238	TYR	0	-0.008	-0.005	8.787	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	239	THR	0	0.109	-0.004	12.442	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	240	ASP	-1	-0.866	-0.948	13.750	-0.082	-0.082	0.000	0.000	0.000	0.000
203	A	241	PHE	0	0.071	0.034	12.567	-0.028	-0.028	0.000	0.000	0.000	0.000
204	A	242	GLU	-1	-0.858	-0.924	9.728	-0.080	-0.080	0.000	0.000	0.000	0.000
205	A	243	LYS	1	0.802	0.885	9.909	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	244	VAL	0	-0.003	0.007	11.484	-0.036	-0.036	0.000	0.000	0.000	0.000
207	A	245	SER	0	-0.132	-0.112	10.294	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	246	GLY	0	-0.027	-0.009	8.559	-0.082	-0.082	0.000	0.000	0.000	0.000
209	A	247	GLN	0	-0.070	-0.029	5.678	-0.052	-0.052	0.000	0.000	0.000	0.000
210	A	248	ILE	0	0.034	0.033	5.311	0.178	0.178	0.000	0.000	0.000	0.000
211	A	249	ASP	-1	-0.808	-0.910	4.401	-0.112	0.049	-0.001	-0.016	-0.144	0.000
212	A	250	PRO	0	-0.016	-0.014	3.631	-0.551	-0.120	0.008	-0.091	-0.348	0.000
213	A	251	SER	0	0.019	-0.011	6.282	-0.107	-0.107	0.000	0.000	0.000	0.000
214	A	252	VAL	0	-0.039	-0.004	9.220	-0.053	-0.053	0.000	0.000	0.000	0.000
215	A	253	SER	0	0.011	0.011	11.199	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	254	MET	0	0.024	-0.001	13.575	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	255	VAL	0	-0.034	-0.030	14.517	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	256	ALA	0	-0.025	-0.014	13.863	0.002	0.002	0.000	0.000	0.000	0.000
219	A	257	ARG	1	0.878	0.960	8.256	0.071	0.071	0.000	0.000	0.000	0.000
220	A	258	ASP	-1	-0.842	-0.914	13.891	-0.117	-0.117	0.000	0.000	0.000	0.000
221	A	259	PRO	0	0.074	0.053	16.754	0.013	0.013	0.000	0.000	0.000	0.000
222	A	260	MET	0	-0.012	0.011	18.009	0.009	0.009	0.000	0.000	0.000	0.000
223	A	261	ILE	0	-0.011	0.018	17.671	0.009	0.009	0.000	0.000	0.000	0.000
224	A	262	SER	0	-0.006	-0.014	17.542	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	263	ALA	0	0.093	0.045	13.398	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	264	TYR	0	0.014	0.006	14.917	0.015	0.015	0.000	0.000	0.000	0.000
227	A	265	PRO	0	-0.002	0.024	16.152	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	266	ILE	0	-0.049	0.013	18.060	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	267	VAL	0	-0.019	0.004	19.990	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	268	GLY	0	0.062	0.025	22.320	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	269	VAL	0	-0.036	-0.025	25.327	0.002	0.002	0.000	0.000	0.000	0.000
232	A	270	GLN	0	0.012	0.027	28.000	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	271	MET	0	-0.041	0.006	30.300	0.002	0.002	0.000	0.000	0.000	0.000
234	A	272	GLU	-1	-0.870	-0.940	30.496	0.008	0.008	0.000	0.000	0.000	0.000
235	A	273	ARG	1	0.908	0.941	34.424	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	274	LEU	0	0.000	0.021	37.837	0.001	0.001	0.000	0.000	0.000	0.000
237	A	275	VAL	0	0.013	0.022	40.033	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	276	VAL	0	0.032	0.026	42.408	0.001	0.001	0.000	0.000	0.000	0.000
239	A	277	SER	0	-0.005	-0.018	45.171	0.000	0.000	0.000	0.000	0.000	0.000
240	A	278	LYS	1	0.957	0.970	48.267	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	279	SER	0	-0.006	-0.020	49.911	0.000	0.000	0.000	0.000	0.000	0.000
242	A	280	GLU	-1	-0.956	-0.944	49.826	0.010	0.010	0.000	0.000	0.000	0.000
243	A	293	SER	0	-0.049	-0.030	47.323	0.000	0.000	0.000	0.000	0.000	0.000
244	A	294	THR	0	0.007	0.004	46.476	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	295	SER	0	-0.020	-0.023	41.945	0.000	0.000	0.000	0.000	0.000	0.000
246	A	296	HIS	0	0.120	0.078	42.527	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	297	SER	0	-0.002	0.006	39.770	0.001	0.001	0.000	0.000	0.000	0.000
248	A	298	SER	0	-0.002	0.000	38.637	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	299	THR	0	0.026	0.015	35.253	0.000	0.000	0.000	0.000	0.000	0.000
250	A	300	ASN	0	0.030	0.026	32.191	0.002	0.002	0.000	0.000	0.000	0.000
251	A	301	ILE	0	-0.051	-0.036	33.108	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	302	ASN	0	-0.004	-0.007	27.521	0.000	0.000	0.000	0.000	0.000	0.000
253	A	303	THR	0	-0.057	-0.026	31.358	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	304	VAL	0	0.035	-0.002	32.106	0.000	0.000	0.000	0.000	0.000	0.000
255	A	305	GLY	0	-0.055	-0.011	34.481	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	306	ALA	0	0.068	0.048	37.532	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	307	GLU	-1	-0.849	-0.901	39.398	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	308	VAL	0	-0.033	-0.016	42.495	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	325	SER	0	0.006	-0.038	35.528	0.000	0.000	0.000	0.000	0.000	0.000
260	A	326	ALA	0	-0.067	-0.022	34.639	0.000	0.000	0.000	0.000	0.000	0.000
261	A	327	SER	0	-0.036	-0.020	32.905	0.002	0.002	0.000	0.000	0.000	0.000
262	A	328	ALA	0	-0.008	-0.042	27.762	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	329	ASN	0	-0.070	-0.012	27.568	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	330	TYR	0	0.075	0.039	22.883	0.001	0.001	0.000	0.000	0.000	0.000
265	A	331	SER	0	-0.007	-0.004	28.457	0.000	0.000	0.000	0.000	0.000	0.000
266	A	332	HIS	0	-0.013	-0.005	27.574	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	333	THR	0	-0.001	0.018	32.641	0.001	0.001	0.000	0.000	0.000	0.000
268	A	334	TRP	0	0.015	-0.003	35.256	0.001	0.001	0.000	0.000	0.000	0.000
269	A	335	GLN	0	0.010	0.016	38.082	0.000	0.000	0.000	0.000	0.000	0.000
270	A	336	ASN	0	-0.023	-0.064	40.777	0.001	0.001	0.000	0.000	0.000	0.000
271	A	337	THR	0	0.008	0.003	42.265	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	338	SER	0	0.005	0.013	44.768	0.000	0.000	0.000	0.000	0.000	0.000
273	A	339	THR	0	-0.085	-0.037	47.139	0.000	0.000	0.000	0.000	0.000	0.000
274	A	340	VAL	0	0.018	0.007	49.174	0.000	0.000	0.000	0.000	0.000	0.000
275	A	341	ASP	-1	-0.926	-0.960	46.701	0.001	0.001	0.000	0.000	0.000	0.000
276	A	342	ASP	-1	-0.963	-0.988	49.544	0.001	0.001	0.000	0.000	0.000	0.000
277	A	343	THR	0	0.012	0.013	52.884	0.000	0.000	0.000	0.000	0.000	0.000
278	A	344	THR	0	-0.076	-0.031	53.797	0.000	0.000	0.000	0.000	0.000	0.000
279	A	353	SER	0	-0.024	-0.059	57.422	0.000	0.000	0.000	0.000	0.000	0.000
280	A	354	ILE	0	0.019	0.050	54.081	0.000	0.000	0.000	0.000	0.000	0.000
281	A	355	ASN	0	-0.023	-0.016	57.424	0.000	0.000	0.000	0.000	0.000	0.000
282	A	356	THR	0	0.061	-0.015	58.118	0.000	0.000	0.000	0.000	0.000	0.000
283	A	357	ALA	0	-0.065	-0.021	57.130	0.000	0.000	0.000	0.000	0.000	0.000
284	A	358	GLU	-1	-0.924	-0.946	55.219	0.007	0.007	0.000	0.000	0.000	0.000
285	A	359	SER	0	-0.044	-0.026	49.534	0.000	0.000	0.000	0.000	0.000	0.000
286	A	360	ALA	0	0.009	-0.028	48.016	0.000	0.000	0.000	0.000	0.000	0.000
287	A	361	TYR	0	0.000	0.022	45.532	0.001	0.001	0.000	0.000	0.000	0.000
288	A	362	ILE	0	0.019	0.000	41.087	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	363	ASN	0	0.000	-0.010	38.776	0.002	0.002	0.000	0.000	0.000	0.000
290	A	364	PRO	0	0.018	0.017	36.595	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	365	ASN	0	0.055	0.028	33.661	0.002	0.002	0.000	0.000	0.000	0.000
292	A	366	ILE	0	-0.044	-0.032	29.247	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	367	ARG	1	0.886	0.951	25.545	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	368	TYR	0	-0.038	-0.019	22.931	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	369	TYR	0	0.036	-0.028	22.964	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	370	ASN	0	-0.072	-0.042	16.333	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	371	THR	0	-0.095	-0.025	20.053	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	372	GLY	0	0.156	0.061	19.306	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	373	THR	0	-0.067	-0.055	16.267	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	374	ALA	0	0.054	0.011	13.300	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	375	PRO	0	-0.005	0.007	10.453	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	376	VAL	0	-0.020	-0.007	13.235	0.001	0.001	0.000	0.000	0.000	0.000
303	A	377	TYR	0	-0.018	-0.009	8.353	0.008	0.008	0.000	0.000	0.000	0.000
304	A	378	ASN	0	-0.001	0.012	14.451	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	379	VAL	0	0.030	0.071	17.282	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	380	THR	0	-0.011	0.035	20.041	0.000	0.000	0.000	0.000	0.000	0.000
307	A	381	PRO	0	0.003	0.011	22.109	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	382	THR	0	0.036	0.024	25.027	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	383	THR	0	0.000	0.018	28.804	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	384	THR	0	0.005	0.001	30.993	0.001	0.001	0.000	0.000	0.000	0.000
311	A	385	ILE	0	0.014	0.005	34.686	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	386	VAL	0	-0.035	0.011	36.962	0.000	0.000	0.000	0.000	0.000	0.000
313	A	387	ILE	0	0.041	0.050	40.334	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	388	ASP	-1	-0.835	-0.914	43.412	0.004	0.004	0.000	0.000	0.000	0.000
315	A	389	LYS	1	0.911	0.930	41.993	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	390	GLN	0	-0.114	-0.040	43.950	0.001	0.001	0.000	0.000	0.000	0.000
317	A	391	SER	0	0.040	-0.022	40.452	0.000	0.000	0.000	0.000	0.000	0.000
318	A	392	VAL	0	-0.015	-0.004	39.902	0.000	0.000	0.000	0.000	0.000	0.000
319	A	393	ALA	0	0.033	0.020	37.935	0.000	0.000	0.000	0.000	0.000	0.000
320	A	394	THR	0	-0.045	-0.041	33.012	0.000	0.000	0.000	0.000	0.000	0.000
321	A	395	ILE	0	-0.007	0.001	29.551	0.000	0.000	0.000	0.000	0.000	0.000
322	A	396	LYS	1	0.925	0.958	29.834	-0.024	-0.024	0.000	0.000	0.000	0.000
323	A	397	GLY	0	0.036	0.005	26.025	0.000	0.000	0.000	0.000	0.000	0.000
324	A	398	GLN	0	-0.029	-0.022	25.156	0.003	0.003	0.000	0.000	0.000	0.000
325	A	399	GLU	-1	-0.862	-0.925	22.188	0.050	0.050	0.000	0.000	0.000	0.000
326	A	400	SER	0	-0.042	-0.024	19.985	0.001	0.001	0.000	0.000	0.000	0.000
327	A	401	LEU	0	-0.059	-0.027	20.697	0.001	0.001	0.000	0.000	0.000	0.000
328	A	402	ILE	0	0.001	0.014	15.449	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	403	GLY	0	-0.033	0.000	18.424	0.003	0.003	0.000	0.000	0.000	0.000
330	A	404	ASP	-1	-0.856	-0.948	14.447	0.084	0.084	0.000	0.000	0.000	0.000
331	A	405	TYR	0	-0.031	-0.013	10.097	0.009	0.009	0.000	0.000	0.000	0.000
332	A	406	LEU	0	-0.017	-0.002	14.814	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	407	ASN	0	0.091	0.034	13.886	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	408	PRO	0	-0.006	0.002	12.773	-0.012	-0.012	0.000	0.000	0.000	0.000
335	A	409	GLY	0	0.015	0.002	15.838	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	410	GLY	0	-0.061	-0.020	18.237	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	411	THR	0	-0.108	-0.068	19.150	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	412	TYR	0	-0.024	0.037	20.364	0.004	0.004	0.000	0.000	0.000	0.000
339	A	413	PRO	0	0.128	0.012	22.152	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	414	ILE	0	0.051	0.056	19.243	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	415	ILE	0	0.029	-0.001	22.593	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	416	GLY	0	-0.042	-0.030	23.853	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	417	GLU	-1	-0.954	-0.989	22.021	0.031	0.031	0.000	0.000	0.000	0.000
344	A	418	PRO	0	-0.061	-0.034	26.453	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	419	PRO	0	-0.001	0.010	28.112	0.002	0.002	0.000	0.000	0.000	0.000
346	A	420	MET	0	0.074	0.032	26.577	0.000	0.000	0.000	0.000	0.000	0.000
347	A	421	ALA	0	0.026	-0.002	30.109	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	422	LEU	0	-0.021	0.020	32.389	0.001	0.001	0.000	0.000	0.000	0.000
349	A	423	ASN	0	0.001	0.014	34.279	0.002	0.002	0.000	0.000	0.000	0.000
350	A	424	THR	0	-0.021	-0.038	32.824	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	425	MET	0	-0.029	-0.021	35.632	0.000	0.000	0.000	0.000	0.000	0.000
352	A	426	ASP	-1	-0.845	-0.919	32.770	0.024	0.024	0.000	0.000	0.000	0.000
353	A	427	GLN	0	-0.046	-0.019	32.813	0.001	0.001	0.000	0.000	0.000	0.000
354	A	428	PHE	0	0.047	0.026	35.871	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	429	SER	0	0.058	0.020	39.598	0.000	0.000	0.000	0.000	0.000	0.000
356	A	430	SER	0	-0.097	-0.067	41.475	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	431	ARG	1	0.791	0.921	31.789	-0.023	-0.023	0.000	0.000	0.000	0.000
358	A	432	LEU	0	0.026	0.006	39.412	0.000	0.000	0.000	0.000	0.000	0.000
359	A	433	ILE	0	-0.029	-0.018	37.895	0.000	0.000	0.000	0.000	0.000	0.000
360	A	434	PRO	0	0.010	0.026	42.258	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	435	ILE	0	-0.009	-0.009	45.337	0.000	0.000	0.000	0.000	0.000	0.000
362	A	436	ASN	0	0.096	0.045	48.033	0.000	0.000	0.000	0.000	0.000	0.000
363	A	437	TYR	0	0.087	0.074	51.711	0.000	0.000	0.000	0.000	0.000	0.000
364	A	438	ASN	0	-0.015	-0.017	53.891	0.000	0.000	0.000	0.000	0.000	0.000
365	A	439	GLN	0	0.040	0.028	46.930	0.000	0.000	0.000	0.000	0.000	0.000
366	A	440	LEU	0	-0.015	-0.011	49.415	0.000	0.000	0.000	0.000	0.000	0.000
367	A	441	LYS	1	0.952	1.003	50.856	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	442	SER	0	-0.057	-0.067	49.617	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	443	ILE	0	-0.055	-0.020	45.140	0.000	0.000	0.000	0.000	0.000	0.000
370	A	444	ASP	-1	-0.880	-0.940	47.142	0.004	0.004	0.000	0.000	0.000	0.000
371	A	445	ASN	0	-0.174	-0.075	49.756	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	446	GLY	0	0.036	0.025	48.909	0.000	0.000	0.000	0.000	0.000	0.000
373	A	447	GLY	0	0.081	0.039	45.538	0.000	0.000	0.000	0.000	0.000	0.000
374	A	448	THR	0	-0.075	-0.059	41.153	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	449	VAL	0	-0.025	-0.018	38.324	0.000	0.000	0.000	0.000	0.000	0.000
376	A	450	MET	0	-0.024	-0.004	37.477	0.000	0.000	0.000	0.000	0.000	0.000
377	A	451	LEU	0	0.073	0.042	32.204	0.001	0.001	0.000	0.000	0.000	0.000
378	A	452	SER	0	-0.039	-0.045	32.560	0.000	0.000	0.000	0.000	0.000	0.000
379	A	453	THR	0	-0.046	-0.040	26.277	0.001	0.001	0.000	0.000	0.000	0.000
380	A	454	SER	0	-0.013	-0.024	29.235	0.000	0.000	0.000	0.000	0.000	0.000
381	A	455	GLN	0	0.034	-0.010	25.535	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	456	PHE	0	-0.011	0.013	24.209	0.000	0.000	0.000	0.000	0.000	0.000
383	A	457	THR	0	0.067	0.015	18.731	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	458	GLY	0	0.030	-0.025	17.953	0.000	0.000	0.000	0.000	0.000	0.000
385	A	459	ASN	0	-0.017	-0.057	14.336	-0.018	-0.018	0.000	0.000	0.000	0.000
386	A	460	PHE	0	-0.006	-0.008	10.743	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	461	ALA	0	0.045	0.022	6.848	0.015	0.015	0.000	0.000	0.000	0.000
388	A	462	LYN	0	-0.017	0.029	8.470	-0.038	-0.038	0.000	0.000	0.000	0.000
389	A	463	TYR	0	0.007	0.002	2.584	-2.285	-0.663	0.769	-0.687	-1.704	0.009
390	A	464	ASN	0	-0.021	-0.008	6.685	-0.188	-0.188	0.000	0.000	0.000	0.000
391	A	465	SER	0	0.029	0.009	8.458	0.208	0.208	0.000	0.000	0.000	0.000
392	A	466	ASN	0	0.009	0.007	10.700	-0.024	-0.024	0.000	0.000	0.000	0.000
393	A	467	GLY	0	0.055	0.027	9.338	-0.043	-0.043	0.000	0.000	0.000	0.000
394	A	468	ASN	0	-0.030	-0.033	5.554	-0.035	-0.035	0.000	0.000	0.000	0.000
395	A	469	LEU	0	0.037	0.007	3.745	0.676	1.507	0.019	-0.192	-0.659	0.001
396	A	470	VAL	0	-0.025	-0.008	2.574	-2.197	-0.713	0.457	-0.542	-1.401	0.003
397	A	471	THR	0	0.013	0.010	4.236	-0.353	-0.256	-0.001	-0.008	-0.089	0.000
398	A	472	ASP	-1	-0.835	-0.910	7.625	0.110	0.110	0.000	0.000	0.000	0.000
399	A	473	GLY	0	-0.016	-0.027	10.864	0.005	0.005	0.000	0.000	0.000	0.000
400	A	474	ASN	0	-0.003	-0.017	12.886	-0.013	-0.013	0.000	0.000	0.000	0.000
401	A	475	ASN	0	-0.005	-0.016	16.391	-0.016	-0.016	0.000	0.000	0.000	0.000
402	A	476	TRP	0	0.011	0.015	13.430	0.000	0.000	0.000	0.000	0.000	0.000
403	A	477	GLY	0	0.109	0.032	17.803	-0.005	-0.005	0.000	0.000	0.000	0.000
404	A	478	PRO	0	-0.055	-0.026	20.906	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	479	TYR	0	0.013	0.017	16.316	0.001	0.001	0.000	0.000	0.000	0.000
406	A	480	LEU	0	-0.065	-0.034	20.409	-0.007	-0.007	0.000	0.000	0.000	0.000
407	A	481	GLY	0	-0.018	-0.008	22.498	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	482	THR	0	0.020	0.009	22.247	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	483	ILE	0	0.109	0.064	19.214	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	484	LYS	1	0.898	1.015	23.381	-0.015	-0.015	0.000	0.000	0.000	0.000
411	A	485	SER	0	-0.079	-0.021	26.638	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	486	THR	0	-0.092	-0.048	24.625	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	487	THR	0	0.012	-0.035	22.599	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	488	ALA	0	-0.058	-0.019	25.943	0.003	0.003	0.000	0.000	0.000	0.000
415	A	489	SER	0	-0.015	-0.011	26.512	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	490	LEU	0	0.050	0.019	26.252	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	491	THR	0	-0.031	0.010	26.181	0.001	0.001	0.000	0.000	0.000	0.000
418	A	492	LEU	0	0.023	0.003	26.719	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	493	SER	0	-0.078	-0.114	28.166	0.003	0.003	0.000	0.000	0.000	0.000
420	A	494	LEU	0	-0.009	0.051	27.735	0.000	0.000	0.000	0.000	0.000	0.000
421	A	495	PRO	0	-0.058	-0.018	24.216	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	496	ASP	-1	-0.862	-0.928	25.525	-0.013	-0.013	0.000	0.000	0.000	0.000
423	A	497	GLN	0	0.013	0.008	25.351	0.004	0.004	0.000	0.000	0.000	0.000
424	A	498	THR	0	-0.044	-0.007	26.868	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	499	THR	0	-0.025	-0.004	21.920	0.002	0.002	0.000	0.000	0.000	0.000
426	A	500	GLN	0	-0.060	-0.046	23.446	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	501	VAL	0	0.051	0.025	20.336	0.001	0.001	0.000	0.000	0.000	0.000
428	A	502	ALA	0	-0.061	-0.014	21.726	0.001	0.001	0.000	0.000	0.000	0.000
429	A	503	VAL	0	-0.030	-0.035	22.167	-0.005	-0.005	0.000	0.000	0.000	0.000
430	A	504	VAL	0	0.044	0.029	22.755	0.004	0.004	0.000	0.000	0.000	0.000
431	A	505	ALA	0	-0.032	-0.044	24.652	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	506	PRO	0	0.006	0.026	28.302	0.004	0.004	0.000	0.000	0.000	0.000
433	A	507	ASN	0	-0.024	0.002	30.629	0.001	0.001	0.000	0.000	0.000	0.000
434	A	508	PHE	0	-0.014	0.000	33.899	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	509	SER	0	0.028	0.036	37.359	0.000	0.000	0.000	0.000	0.000	0.000
436	A	510	ASP	-1	-0.890	-0.983	33.969	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	511	PRO	0	0.001	0.001	35.154	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	512	GLU	-1	-0.882	-0.959	32.684	-0.018	-0.018	0.000	0.000	0.000	0.000
439	A	513	ASP	-1	-0.952	-0.952	31.333	-0.012	-0.012	0.000	0.000	0.000	0.000
440	A	514	LYS	1	0.995	0.985	28.035	0.006	0.006	0.000	0.000	0.000	0.000
441	A	515	THR	0	-0.128	-0.058	26.311	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	516	PRO	0	0.039	0.026	25.667	0.001	0.001	0.000	0.000	0.000	0.000
443	A	517	ARG	1	0.954	0.971	28.912	0.028	0.028	0.000	0.000	0.000	0.000
444	A	518	LEU	0	0.051	0.042	26.511	-0.004	-0.004	0.000	0.000	0.000	0.000
445	A	519	THR	0	-0.024	-0.027	30.033	0.002	0.002	0.000	0.000	0.000	0.000
446	A	520	LEU	0	0.017	0.004	30.381	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	521	GLU	-1	-0.895	-0.955	30.710	-0.045	-0.045	0.000	0.000	0.000	0.000
448	A	522	GLN	0	-0.007	-0.014	27.506	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	523	ALA	0	0.042	0.029	26.063	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	524	LEU	0	-0.027	-0.026	25.853	0.000	0.000	0.000	0.000	0.000	0.000
451	A	525	VAL	0	-0.003	-0.008	24.642	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	526	LYS	1	0.849	0.933	21.261	0.065	0.065	0.000	0.000	0.000	0.000
453	A	527	ALA	0	0.010	0.025	20.917	0.000	0.000	0.000	0.000	0.000	0.000
454	A	528	PHE	0	-0.022	-0.035	22.376	0.003	0.003	0.000	0.000	0.000	0.000
455	A	529	ARG	1	0.872	0.942	18.594	0.053	0.053	0.000	0.000	0.000	0.000
456	A	530	LEU	0	-0.012	0.012	22.930	0.001	0.001	0.000	0.000	0.000	0.000
457	A	531	GLU	-1	-0.865	-0.927	24.082	-0.087	-0.087	0.000	0.000	0.000	0.000
458	A	532	LYS	1	0.945	0.972	27.039	0.059	0.059	0.000	0.000	0.000	0.000
459	A	533	LYS	1	0.966	1.011	30.122	0.063	0.063	0.000	0.000	0.000	0.000
460	A	534	ASN	0	-0.010	-0.028	31.449	0.000	0.000	0.000	0.000	0.000	0.000
461	A	535	GLY	0	0.043	0.005	33.286	0.003	0.003	0.000	0.000	0.000	0.000
462	A	536	LYS	1	0.924	0.960	33.969	0.043	0.043	0.000	0.000	0.000	0.000
463	A	537	PHE	0	0.043	0.026	29.375	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	538	TYR	0	-0.036	-0.010	28.067	0.002	0.002	0.000	0.000	0.000	0.000
465	A	539	PHE	0	0.084	0.035	25.162	-0.004	-0.004	0.000	0.000	0.000	0.000
466	A	540	HIS	0	0.021	0.005	24.067	0.000	0.000	0.000	0.000	0.000	0.000
467	A	541	GLY	0	-0.026	-0.014	28.705	0.001	0.001	0.000	0.000	0.000	0.000
468	A	542	MET	0	-0.082	-0.042	29.752	0.004	0.004	0.000	0.000	0.000	0.000
469	A	543	GLU	-1	-0.817	-0.862	33.145	-0.031	-0.031	0.000	0.000	0.000	0.000
470	A	544	ILE	0	0.056	0.034	33.401	0.000	0.000	0.000	0.000	0.000	0.000
471	A	545	SER	0	0.005	-0.065	35.594	0.001	0.001	0.000	0.000	0.000	0.000
472	A	546	ALA	0	-0.104	-0.023	38.565	0.001	0.001	0.000	0.000	0.000	0.000
473	A	547	ASN	0	-0.021	-0.010	40.239	0.000	0.000	0.000	0.000	0.000	0.000
474	A	548	GLN	0	0.003	-0.035	39.882	0.001	0.001	0.000	0.000	0.000	0.000
475	A	549	LYS	1	0.959	0.970	36.028	0.030	0.030	0.000	0.000	0.000	0.000
476	A	550	ILE	0	-0.027	0.003	32.317	0.001	0.001	0.000	0.000	0.000	0.000
477	A	551	GLN	0	0.010	0.007	35.911	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	552	VAL	0	0.030	-0.003	35.706	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	553	PHE	0	-0.010	-0.023	35.869	0.001	0.001	0.000	0.000	0.000	0.000
480	A	554	LEU	0	0.028	0.035	35.070	0.000	0.000	0.000	0.000	0.000	0.000
481	A	555	ASP	-1	-0.698	-0.800	36.165	-0.008	-0.008	0.000	0.000	0.000	0.000
482	A	556	ARG	1	0.950	0.969	38.262	0.005	0.005	0.000	0.000	0.000	0.000
483	A	557	ASN	0	-0.072	-0.041	39.311	0.000	0.000	0.000	0.000	0.000	0.000
484	A	558	THR	0	0.085	-0.034	36.009	0.000	0.000	0.000	0.000	0.000	0.000
485	A	559	ASN	0	-0.032	0.003	39.387	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	560	VAL	0	0.040	0.023	41.952	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	561	ASP	-1	-0.962	-0.976	40.174	-0.011	-0.011	0.000	0.000	0.000	0.000
488	A	562	PHE	0	-0.017	-0.013	37.572	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	563	GLU	-1	-0.912	-0.954	41.717	-0.012	-0.012	0.000	0.000	0.000	0.000
490	A	564	ASN	0	-0.046	-0.032	44.108	0.000	0.000	0.000	0.000	0.000	0.000
491	A	565	GLN	0	-0.058	-0.033	37.184	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	566	LEU	0	-0.036	-0.005	42.599	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	567	LYS	1	0.927	0.974	43.950	0.013	0.013	0.000	0.000	0.000	0.000
494	A	568	ASN	0	-0.073	-0.026	44.565	0.001	0.001	0.000	0.000	0.000	0.000
495	A	569	THR	0	-0.042	-0.012	43.217	0.000	0.000	0.000	0.000	0.000	0.000
496	A	570	ALA	0	-0.003	-0.027	44.411	0.001	0.001	0.000	0.000	0.000	0.000
497	A	571	ASN	0	-0.001	-0.001	40.351	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	572	LYS	1	0.894	0.951	40.908	0.022	0.022	0.000	0.000	0.000	0.000
499	A	573	ASP	-1	-0.762	-0.866	39.839	-0.027	-0.027	0.000	0.000	0.000	0.000
500	A	574	ILE	0	-0.060	-0.040	34.326	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	575	MET	0	0.005	-0.007	34.631	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	576	ASN	0	-0.022	-0.016	36.508	0.000	0.000	0.000	0.000	0.000	0.000
503	A	577	CYS	0	-0.016	0.022	35.048	0.002	0.002	0.000	0.000	0.000	0.000
504	A	578	ILE	0	-0.008	-0.022	33.955	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	579	ILE	0	0.059	-0.001	29.997	0.002	0.002	0.000	0.000	0.000	0.000
506	A	580	LYS	1	0.915	0.957	32.295	0.014	0.014	0.000	0.000	0.000	0.000
507	A	581	ARG	1	0.910	0.941	29.766	0.007	0.007	0.000	0.000	0.000	0.000
508	A	582	ASN	0	-0.028	-0.015	30.310	0.002	0.002	0.000	0.000	0.000	0.000
509	A	583	MET	0	-0.031	0.040	31.354	0.000	0.000	0.000	0.000	0.000	0.000
510	A	584	ASN	0	-0.014	0.001	31.941	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	585	ILE	0	0.049	0.026	31.288	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	586	LEU	0	0.011	0.012	31.048	0.000	0.000	0.000	0.000	0.000	0.000
513	A	587	VAL	0	-0.026	-0.029	30.994	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	588	LYS	1	0.878	0.966	32.020	0.009	0.009	0.000	0.000	0.000	0.000
515	A	589	VAL	0	0.060	-0.001	32.797	-0.002	-0.002	0.000	0.000	0.000	0.000
516	A	590	ILE	0	-0.076	0.023	35.565	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:18:PHE)