FMO DATABASE

FMODB ID: QV2LY

Calculation Name: 1BPO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BPO

Chain ID: A

ChEMBL ID:

UniProt ID: P11442

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	487
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8836277.627761
FMO2-HF: Nuclear repulsion	8644944.852633
FMO2-HF: Total energy	-191332.775128
FMO2-MP2: Total energy	-191887.484626

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.
-2.126	0.458	0.156	-0.052	-2.687	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 : 0.039 / q_NPA : 0.040

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].
3	A	3	GLN	0	0.009	0.002	3.236	-1.679	0.793	0.157	-0.027	-2.602
4	A	4	ILE	0	-0.007	0.009	6.097	0.419	0.419	0.000	0.000	0.000
5	A	5	LEU	0	0.011	0.008	5.815	0.429	0.429	0.000	0.000	0.000
6	A	6	PRO	0	0.007	0.005	8.155	-0.158	-0.158	0.000	0.000	0.000
7	A	7	ILE	0	-0.014	-0.002	9.585	-0.064	-0.064	0.000	0.000	0.000
8	A	8	ARG	1	0.898	0.940	11.300	0.007	0.007	0.000	0.000	0.000
9	A	9	PHE	0	-0.034	-0.041	11.107	0.001	0.001	0.000	0.000	0.000
10	A	10	GLN	0	0.007	0.003	13.416	-0.008	-0.008	0.000	0.000	0.000
11	A	11	GLU	-1	-0.883	-0.940	16.560	-0.029	-0.029	0.000	0.000	0.000
12	A	12	HIS	0	-0.048	-0.033	19.037	0.000	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.019	0.001	22.514	0.000	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.009	0.010	22.597	0.002	0.002	0.000	0.000	0.000
15	A	15	LEU	0	0.033	-0.001	24.959	0.001	0.001	0.000	0.000	0.000
16	A	16	GLN	0	0.023	0.007	27.315	0.001	0.001	0.000	0.000	0.000
17	A	17	ASN	0	-0.010	0.017	25.730	0.001	0.001	0.000	0.000	0.000
18	A	18	LEU	0	-0.044	-0.012	29.519	0.000	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.036	-0.034	31.945	0.001	0.001	0.000	0.000	0.000
20	A	20	ILE	0	-0.085	-0.028	31.230	0.001	0.001	0.000	0.000	0.000
21	A	21	ASN	0	0.051	0.016	32.046	-0.001	-0.001	0.000	0.000	0.000
22	A	22	PRO	0	0.058	0.010	28.973	0.001	0.001	0.000	0.000	0.000
23	A	23	ALA	0	-0.067	-0.017	30.625	0.001	0.001	0.000	0.000	0.000
24	A	24	ASN	0	-0.072	-0.060	33.314	0.001	0.001	0.000	0.000	0.000
25	A	25	ILE	0	0.031	0.038	26.924	0.000	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.049	0.007	28.805	0.000	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.008	0.007	29.275	0.000	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.011	0.014	30.872	0.000	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.021	-0.013	33.385	0.000	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.041	0.004	28.420	-0.001	-0.001	0.000	0.000	0.000
31	A	31	THR	0	-0.009	-0.007	31.512	0.001	0.001	0.000	0.000	0.000
32	A	32	MET	0	0.008	0.000	24.678	-0.002	-0.002	0.000	0.000	0.000
33	A	33	GLU	-1	-0.801	-0.883	29.703	0.005	0.005	0.000	0.000	0.000
34	A	34	SER	0	-0.036	-0.036	29.976	0.000	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.811	-0.882	26.641	-0.002	-0.002	0.000	0.000	0.000
36	A	36	LYS	1	0.919	0.940	28.292	0.002	0.002	0.000	0.000	0.000
37	A	37	PHE	0	-0.002	-0.009	31.572	-0.001	-0.001	0.000	0.000	0.000
38	A	38	ILE	0	-0.011	0.005	27.076	0.001	0.001	0.000	0.000	0.000
39	A	39	CYS	0	-0.047	-0.023	31.563	-0.001	-0.001	0.000	0.000	0.000
40	A	40	ILE	0	0.000	0.009	32.123	0.001	0.001	0.000	0.000	0.000
41	A	41	ARG	1	0.842	0.937	35.076	-0.003	-0.003	0.000	0.000	0.000
42	A	42	GLU	-1	-0.756	-0.875	35.750	-0.004	-0.004	0.000	0.000	0.000
43	A	43	LYS	1	0.794	0.873	39.062	-0.001	-0.001	0.000	0.000	0.000
44	A	44	VAL	0	0.001	0.011	40.435	0.000	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.050	0.034	42.704	0.000	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.822	-0.904	45.222	0.001	0.001	0.000	0.000	0.000
47	A	47	GLN	0	-0.017	-0.011	46.141	0.001	0.001	0.000	0.000	0.000
48	A	48	ALA	0	0.005	0.011	43.791	0.000	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.012	-0.017	41.167	-0.001	-0.001	0.000	0.000	0.000
50	A	50	VAL	0	-0.012	-0.008	38.959	0.000	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.010	-0.008	35.536	0.000	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.024	-0.029	36.023	0.000	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.021	0.004	30.629	0.000	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.727	-0.847	32.817	-0.005	-0.005	0.000	0.000	0.000
55	A	55	MET	0	-0.021	-0.019	26.119	-0.001	-0.001	0.000	0.000	0.000
56	A	56	ASN	0	-0.064	-0.035	29.672	-0.001	-0.001	0.000	0.000	0.000
57	A	57	ASP	-1	-0.814	-0.888	32.036	-0.010	-0.010	0.000	0.000	0.000
58	A	58	PRO	0	-0.038	-0.014	28.273	0.000	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.037	-0.035	31.301	0.000	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.090	-0.062	32.623	0.000	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.026	-0.007	33.935	0.001	0.001	0.000	0.000	0.000
62	A	62	ILE	0	0.011	0.028	36.369	0.000	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.844	0.901	36.583	0.005	0.005	0.000	0.000	0.000
64	A	64	ARG	1	0.848	0.919	41.340	0.003	0.003	0.000	0.000	0.000
65	A	65	PRO	0	0.001	0.030	43.751	0.000	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.014	-0.032	43.502	0.000	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.023	0.010	44.516	0.000	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.011	-0.007	43.163	0.000	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.780	-0.866	42.953	0.004	0.004	0.000	0.000	0.000
70	A	70	SER	0	-0.072	-0.047	38.404	0.000	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.041	0.013	38.785	0.000	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.005	0.038	35.607	0.000	0.000	0.000	0.000	0.000
73	A	73	MET	0	0.015	0.007	35.790	0.000	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.015	0.007	36.881	0.000	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.017	-0.008	34.240	0.000	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.019	-0.002	34.552	0.000	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.018	0.027	36.954	-0.001	-0.001	0.000	0.000	0.000
78	A	78	LYS	1	0.887	0.951	38.219	0.006	0.006	0.000	0.000	0.000
79	A	79	VAL	0	-0.019	-0.021	40.920	0.000	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.031	-0.022	39.849	0.000	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.026	0.011	41.180	0.000	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.046	-0.014	41.966	0.000	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.849	0.916	42.889	-0.005	-0.005	0.000	0.000	0.000
84	A	84	ALA	0	0.006	0.006	45.010	0.000	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.102	0.048	46.704	0.000	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.783	0.876	47.547	-0.005	-0.005	0.000	0.000	0.000
87	A	87	THR	0	-0.065	-0.017	49.547	0.000	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.033	0.000	45.217	0.000	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.010	-0.017	46.854	0.000	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.028	0.017	44.829	0.000	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.075	-0.024	45.895	0.000	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.111	0.043	45.401	0.000	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.011	-0.014	41.603	0.000	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.856	-0.925	43.090	-0.005	-0.005	0.000	0.000	0.000
95	A	95	MET	0	-0.003	-0.002	45.375	0.000	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.880	0.930	47.857	0.002	0.002	0.000	0.000	0.000
97	A	97	SER	0	0.062	0.050	49.533	0.000	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.857	0.910	49.904	0.000	0.000	0.000	0.000	0.000
99	A	99	MET	0	0.029	0.014	46.811	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.872	0.957	49.334	0.000	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.047	-0.033	49.968	0.000	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.046	0.010	50.469	0.000	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.022	-0.002	50.858	0.000	0.000	0.000	0.000	0.000
104	A	104	MET	0	0.003	0.016	47.292	0.000	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.001	0.002	51.207	0.000	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.795	-0.922	49.050	0.006	0.006	0.000	0.000	0.000
107	A	107	ASP	-1	-0.872	-0.924	46.526	0.005	0.005	0.000	0.000	0.000
108	A	108	VAL	0	-0.041	-0.021	42.113	0.000	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.038	-0.034	40.104	0.000	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.005	0.003	33.271	0.001	0.001	0.000	0.000	0.000
111	A	111	TRP	0	-0.027	-0.030	37.723	0.000	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.908	0.935	31.279	-0.006	-0.006	0.000	0.000	0.000
113	A	113	TRP	0	-0.053	-0.029	36.501	0.000	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.043	-0.017	35.576	0.001	0.001	0.000	0.000	0.000
115	A	115	SER	0	0.030	0.002	36.947	0.000	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.039	0.002	37.030	0.000	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.023	-0.013	39.582	0.000	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.007	0.029	41.208	0.000	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.029	-0.001	40.397	0.000	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.045	0.026	38.827	0.000	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.043	-0.025	40.370	0.000	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.051	0.022	38.406	0.000	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.015	0.006	41.779	0.000	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.896	-0.953	43.479	0.011	0.011	0.000	0.000	0.000
125	A	125	ASN	0	-0.027	-0.026	44.932	0.000	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.037	0.030	45.350	0.000	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.042	0.045	40.471	0.000	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.003	-0.002	43.552	0.000	0.000	0.000	0.000	0.000
129	A	129	HIS	0	0.077	0.047	41.350	0.001	0.001	0.000	0.000	0.000
130	A	130	TRP	0	-0.010	-0.010	44.442	0.000	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.067	0.053	45.094	0.000	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.056	-0.026	43.719	0.000	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.801	-0.905	46.880	-0.002	-0.002	0.000	0.000	0.000
134	A	134	GLY	0	-0.013	-0.012	49.666	0.000	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.863	-0.936	53.161	-0.001	-0.001	0.000	0.000	0.000
136	A	136	SER	0	-0.089	-0.024	51.324	0.000	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.049	0.013	52.188	0.000	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.039	-0.025	48.173	0.000	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.011	0.011	48.302	0.000	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.792	0.894	47.743	-0.006	-0.006	0.000	0.000	0.000
141	A	141	MET	0	-0.005	0.001	43.812	0.000	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.058	-0.039	39.809	0.000	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.779	-0.877	46.032	0.007	0.007	0.000	0.000	0.000
144	A	144	ARG	1	0.824	0.908	40.874	-0.011	-0.011	0.000	0.000	0.000
145	A	145	HIS	0	0.061	0.052	41.078	0.000	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.039	-0.001	42.469	0.000	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.045	-0.047	38.628	0.001	0.001	0.000	0.000	0.000
148	A	148	LEU	0	-0.030	-0.019	36.605	0.001	0.001	0.000	0.000	0.000
149	A	149	ALA	0	0.004	0.001	39.332	-0.001	-0.001	0.000	0.000	0.000
150	A	150	GLY	0	0.015	0.009	40.862	0.001	0.001	0.000	0.000	0.000
151	A	151	CYS	0	-0.087	-0.023	36.059	0.001	0.001	0.000	0.000	0.000
152	A	152	GLN	0	-0.011	-0.006	33.478	-0.002	-0.002	0.000	0.000	0.000
153	A	153	ILE	0	0.041	0.011	34.162	0.001	0.001	0.000	0.000	0.000
154	A	154	ILE	0	-0.039	-0.024	28.296	-0.001	-0.001	0.000	0.000	0.000
155	A	155	ASN	0	-0.020	-0.019	28.720	-0.002	-0.002	0.000	0.000	0.000
156	A	156	TYR	0	0.000	-0.024	32.193	0.001	0.001	0.000	0.000	0.000
157	A	157	ARG	1	0.820	0.896	26.158	-0.013	-0.013	0.000	0.000	0.000
158	A	158	THR	0	0.025	0.014	33.571	0.000	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.732	-0.850	33.946	0.003	0.003	0.000	0.000	0.000
160	A	160	ALA	0	0.037	0.016	34.815	0.000	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.847	0.906	36.263	0.002	0.002	0.000	0.000	0.000
162	A	162	GLN	0	-0.037	-0.016	38.552	0.000	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.817	0.880	39.707	-0.001	-0.001	0.000	0.000	0.000
164	A	164	TRP	0	-0.023	0.000	37.139	0.001	0.001	0.000	0.000	0.000
165	A	165	LEU	0	-0.040	-0.019	37.335	0.000	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.005	-0.002	31.127	0.001	0.001	0.000	0.000	0.000
167	A	167	LEU	0	-0.007	0.007	35.195	-0.001	-0.001	0.000	0.000	0.000
168	A	168	THR	0	0.026	0.005	29.757	0.001	0.001	0.000	0.000	0.000
169	A	169	GLY	0	0.028	0.009	33.218	-0.002	-0.002	0.000	0.000	0.000
170	A	170	ILE	0	-0.015	0.002	29.008	0.002	0.002	0.000	0.000	0.000
171	A	171	SER	0	0.059	0.028	32.416	-0.002	-0.002	0.000	0.000	0.000
172	A	172	ALA	0	-0.035	-0.002	32.806	0.002	0.002	0.000	0.000	0.000
173	A	173	GLN	0	0.044	0.013	33.468	-0.001	-0.001	0.000	0.000	0.000
174	A	174	GLN	0	0.019	0.026	33.905	0.002	0.002	0.000	0.000	0.000
175	A	175	ASN	0	-0.018	-0.013	28.784	-0.002	-0.002	0.000	0.000	0.000
176	A	176	ARG	1	0.882	0.938	23.970	-0.050	-0.050	0.000	0.000	0.000
177	A	177	VAL	0	0.025	0.019	27.648	-0.002	-0.002	0.000	0.000	0.000
178	A	178	VAL	0	0.029	0.018	28.783	0.004	0.004	0.000	0.000	0.000
179	A	179	GLY	0	0.001	0.003	29.777	-0.002	-0.002	0.000	0.000	0.000
180	A	180	ALA	0	-0.004	-0.013	30.689	0.001	0.001	0.000	0.000	0.000
181	A	181	MET	0	-0.023	-0.013	30.128	-0.001	-0.001	0.000	0.000	0.000
182	A	182	GLN	0	0.022	0.013	34.124	0.000	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.015	-0.003	34.872	-0.001	-0.001	0.000	0.000	0.000
184	A	184	TYR	0	0.026	-0.017	37.337	0.000	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.040	-0.022	40.518	-0.001	-0.001	0.000	0.000	0.000
186	A	186	VAL	0	0.018	0.015	42.327	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.800	-0.874	44.552	0.001	0.001	0.000	0.000	0.000
188	A	188	ARG	1	0.890	0.942	41.845	-0.005	-0.005	0.000	0.000	0.000
189	A	189	LYS	1	0.914	0.945	46.779	-0.004	-0.004	0.000	0.000	0.000
190	A	190	VAL	0	0.052	0.054	43.592	0.000	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.046	-0.027	41.918	0.000	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.028	-0.002	37.576	-0.001	-0.001	0.000	0.000	0.000
193	A	193	PRO	0	-0.007	0.006	37.693	0.000	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.015	-0.016	31.721	0.001	0.001	0.000	0.000	0.000
195	A	195	GLU	-1	-0.865	-0.913	30.225	0.037	0.037	0.000	0.000	0.000
196	A	196	GLY	0	-0.027	-0.043	28.342	0.002	0.002	0.000	0.000	0.000
197	A	197	HIS	0	-0.046	-0.043	24.858	0.001	0.001	0.000	0.000	0.000
198	A	198	ALA	0	-0.014	0.002	23.586	-0.003	-0.003	0.000	0.000	0.000
199	A	199	ALA	0	0.036	0.005	25.722	0.003	0.003	0.000	0.000	0.000
200	A	200	SER	0	-0.025	-0.009	26.177	-0.002	-0.002	0.000	0.000	0.000
201	A	201	PHE	0	-0.010	0.001	27.960	0.001	0.001	0.000	0.000	0.000
202	A	202	ALA	0	0.007	0.003	27.599	0.001	0.001	0.000	0.000	0.000
203	A	203	GLN	0	-0.025	0.013	29.734	0.002	0.002	0.000	0.000	0.000
204	A	204	PHE	0	0.015	-0.004	26.529	0.000	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.898	0.965	30.763	0.014	0.014	0.000	0.000	0.000
206	A	206	MET	0	-0.023	0.021	30.540	-0.001	-0.001	0.000	0.000	0.000
207	A	207	GLU	-1	-0.897	-0.948	28.385	-0.041	-0.041	0.000	0.000	0.000
208	A	208	GLY	0	0.011	0.007	31.479	0.001	0.001	0.000	0.000	0.000
209	A	209	ASN	0	-0.070	-0.029	34.965	0.003	0.003	0.000	0.000	0.000
210	A	210	ALA	0	0.069	0.025	36.524	-0.001	-0.001	0.000	0.000	0.000
211	A	211	GLU	-1	-0.924	-0.965	38.096	-0.009	-0.009	0.000	0.000	0.000
212	A	212	GLU	-1	-0.937	-0.948	33.931	-0.009	-0.009	0.000	0.000	0.000
213	A	213	SER	0	0.021	-0.010	32.641	0.000	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.058	-0.038	33.761	0.000	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.011	-0.010	28.169	0.001	0.001	0.000	0.000	0.000
216	A	216	PHE	0	0.005	-0.002	30.466	0.001	0.001	0.000	0.000	0.000
217	A	217	CYS	0	-0.030	-0.015	24.527	0.002	0.002	0.000	0.000	0.000
218	A	218	PHE	0	0.048	0.000	26.172	0.000	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.016	0.002	22.035	0.003	0.003	0.000	0.000	0.000
220	A	220	VAL	0	0.006	0.019	23.928	-0.004	-0.004	0.000	0.000	0.000
221	A	221	ARG	1	0.819	0.925	19.561	-0.080	-0.080	0.000	0.000	0.000
222	A	222	GLY	0	0.051	0.049	24.035	0.003	0.003	0.000	0.000	0.000
223	A	223	GLN	0	0.029	0.009	27.702	0.000	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.011	-0.006	26.867	0.002	0.002	0.000	0.000	0.000
225	A	225	GLY	0	-0.032	-0.021	23.707	0.009	0.009	0.000	0.000	0.000
226	A	226	GLY	0	-0.010	-0.019	21.048	-0.007	-0.007	0.000	0.000	0.000
227	A	227	LYS	1	0.789	0.886	21.504	-0.071	-0.071	0.000	0.000	0.000
228	A	228	LEU	0	-0.014	-0.007	19.843	-0.003	-0.003	0.000	0.000	0.000
229	A	229	HIS	0	0.020	0.002	22.995	-0.004	-0.004	0.000	0.000	0.000
230	A	230	ILE	0	0.038	0.035	22.401	0.000	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.049	-0.029	26.892	-0.001	-0.001	0.000	0.000	0.000
232	A	232	GLU	-1	-0.746	-0.846	30.586	-0.002	-0.002	0.000	0.000	0.000
233	A	233	VAL	0	-0.017	-0.022	33.387	0.002	0.002	0.000	0.000	0.000
234	A	234	GLY	0	-0.012	-0.012	36.148	-0.001	-0.001	0.000	0.000	0.000
235	A	235	THR	0	-0.082	-0.053	39.289	0.001	0.001	0.000	0.000	0.000
236	A	236	PRO	0	0.024	0.025	37.872	0.000	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.067	0.044	38.686	0.000	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.008	-0.020	41.671	0.000	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.001	0.005	43.078	-0.001	-0.001	0.000	0.000	0.000
240	A	240	ASN	0	-0.059	-0.016	37.781	-0.002	-0.002	0.000	0.000	0.000
241	A	241	GLN	0	-0.006	0.000	35.885	0.002	0.002	0.000	0.000	0.000
242	A	242	PRO	0	0.039	0.019	36.000	0.000	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.032	-0.018	26.554	-0.001	-0.001	0.000	0.000	0.000
244	A	244	PRO	0	-0.074	-0.039	29.250	0.003	0.003	0.000	0.000	0.000
245	A	245	LYS	1	0.893	0.958	27.980	-0.022	-0.022	0.000	0.000	0.000
246	A	246	LYS	1	0.876	0.946	24.209	0.004	0.004	0.000	0.000	0.000
247	A	247	ALA	0	-0.066	-0.057	24.607	0.001	0.001	0.000	0.000	0.000
248	A	248	VAL	0	0.014	0.032	17.949	0.000	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.788	-0.878	18.454	0.083	0.083	0.000	0.000	0.000
250	A	250	VAL	0	-0.093	-0.044	17.153	0.006	0.006	0.000	0.000	0.000
251	A	251	PHE	0	0.044	0.006	11.280	-0.003	-0.003	0.000	0.000	0.000
252	A	252	PHE	0	0.004	-0.028	15.252	-0.019	-0.019	0.000	0.000	0.000
253	A	253	PRO	0	0.000	0.024	11.711	0.011	0.011	0.000	0.000	0.000
254	A	254	PRO	0	0.042	0.010	14.283	-0.029	-0.029	0.000	0.000	0.000
255	A	255	GLU	-1	-0.841	-0.929	12.053	0.142	0.142	0.000	0.000	0.000
256	A	256	ALA	0	-0.043	0.005	14.784	-0.023	-0.023	0.000	0.000	0.000
257	A	257	GLN	0	0.041	-0.011	16.613	0.004	0.004	0.000	0.000	0.000
258	A	258	ASN	0	-0.006	0.016	20.217	0.005	0.005	0.000	0.000	0.000
259	A	259	ASP	-1	-0.746	-0.848	16.768	0.045	0.045	0.000	0.000	0.000
260	A	260	PHE	0	-0.036	-0.034	20.135	0.005	0.005	0.000	0.000	0.000
261	A	261	PRO	0	-0.019	-0.010	20.500	-0.003	-0.003	0.000	0.000	0.000
262	A	262	VAL	0	-0.024	-0.015	21.101	-0.003	-0.003	0.000	0.000	0.000
263	A	263	ALA	0	-0.002	0.014	21.461	-0.004	-0.004	0.000	0.000	0.000
264	A	264	MET	0	-0.024	0.006	21.105	0.004	0.004	0.000	0.000	0.000
265	A	265	GLN	0	0.023	0.036	21.672	-0.005	-0.005	0.000	0.000	0.000
266	A	266	ILE	0	0.007	0.003	21.633	0.006	0.006	0.000	0.000	0.000
267	A	267	SER	0	-0.002	0.019	21.620	-0.003	-0.003	0.000	0.000	0.000
268	A	268	GLU	-1	-0.768	-0.909	23.395	-0.002	-0.002	0.000	0.000	0.000
269	A	269	LYS	1	0.824	0.918	23.375	0.012	0.012	0.000	0.000	0.000
270	A	270	HIS	0	-0.051	-0.051	20.863	0.001	0.001	0.000	0.000	0.000
271	A	271	ASP	-1	-0.778	-0.882	22.072	-0.020	-0.020	0.000	0.000	0.000
272	A	272	VAL	0	-0.008	-0.003	17.103	0.001	0.001	0.000	0.000	0.000
273	A	273	VAL	0	-0.032	-0.016	19.746	0.000	0.000	0.000	0.000	0.000
274	A	274	PHE	0	0.011	-0.004	16.147	0.011	0.011	0.000	0.000	0.000
275	A	275	LEU	0	-0.026	-0.021	16.959	-0.006	-0.006	0.000	0.000	0.000
276	A	276	ILE	0	0.044	0.015	16.238	0.009	0.009	0.000	0.000	0.000
277	A	277	THR	0	-0.087	-0.074	15.989	-0.003	-0.003	0.000	0.000	0.000
278	A	278	LYS	1	0.951	0.982	18.292	-0.025	-0.025	0.000	0.000	0.000
279	A	279	TYR	0	-0.061	-0.060	16.999	-0.009	-0.009	0.000	0.000	0.000
280	A	280	GLY	0	0.027	0.029	15.723	-0.009	-0.009	0.000	0.000	0.000
281	A	281	TYR	0	0.032	-0.003	10.616	-0.021	-0.021	0.000	0.000	0.000
282	A	282	ILE	0	-0.002	0.000	11.094	-0.002	-0.002	0.000	0.000	0.000
283	A	283	HIS	1	0.842	0.921	11.645	-0.081	-0.081	0.000	0.000	0.000
284	A	284	LEU	0	0.021	0.033	12.867	-0.019	-0.019	0.000	0.000	0.000
285	A	285	TYR	0	0.043	0.002	14.633	0.016	0.016	0.000	0.000	0.000
286	A	286	ASP	-1	-0.696	-0.806	17.289	-0.028	-0.028	0.000	0.000	0.000
287	A	287	LEU	0	-0.026	-0.002	19.115	0.005	0.005	0.000	0.000	0.000
288	A	288	GLU	-1	-0.748	-0.834	22.762	-0.028	-0.028	0.000	0.000	0.000
289	A	289	THR	0	-0.029	-0.055	20.134	0.002	0.002	0.000	0.000	0.000
290	A	290	GLY	0	0.010	-0.005	20.461	0.005	0.005	0.000	0.000	0.000
291	A	291	THR	0	-0.008	-0.013	14.756	0.012	0.012	0.000	0.000	0.000
292	A	292	CYS	0	-0.070	-0.033	13.077	0.011	0.011	0.000	0.000	0.000
293	A	293	ILE	0	0.016	0.016	12.208	-0.015	-0.015	0.000	0.000	0.000
294	A	294	TYR	0	0.084	0.028	5.710	-0.160	-0.160	0.000	0.000	0.000
295	A	295	MET	0	-0.025	-0.009	8.529	-0.087	-0.087	0.000	0.000	0.000
296	A	296	ASN	0	0.048	0.032	5.170	0.018	0.018	0.000	0.000	0.000
297	A	297	ARG	1	0.844	0.933	7.893	0.044	0.044	0.000	0.000	0.000
298	A	298	ILE	0	0.004	0.019	9.514	-0.046	-0.046	0.000	0.000	0.000
299	A	299	SER	0	-0.010	-0.015	11.880	-0.008	-0.008	0.000	0.000	0.000
300	A	300	GLY	0	-0.008	0.004	14.690	0.002	0.002	0.000	0.000	0.000
301	A	301	GLU	-1	-0.777	-0.868	16.406	0.003	0.003	0.000	0.000	0.000
302	A	302	THR	0	-0.047	-0.014	18.608	0.000	0.000	0.000	0.000	0.000
303	A	303	ILE	0	0.042	0.012	16.933	-0.003	-0.003	0.000	0.000	0.000
304	A	304	PHE	0	-0.066	-0.030	21.228	0.004	0.004	0.000	0.000	0.000
305	A	305	VAL	0	0.044	0.021	24.157	0.001	0.001	0.000	0.000	0.000
306	A	306	THR	0	-0.022	-0.021	21.603	0.000	0.000	0.000	0.000	0.000
307	A	307	ALA	0	0.012	0.021	24.181	0.000	0.000	0.000	0.000	0.000
308	A	308	PRO	0	0.035	0.023	24.178	0.002	0.002	0.000	0.000	0.000
309	A	309	HIS	0	-0.021	-0.043	21.552	-0.003	-0.003	0.000	0.000	0.000
310	A	310	GLU	-1	-0.863	-0.946	24.202	-0.001	-0.001	0.000	0.000	0.000
311	A	311	ALA	0	-0.026	-0.005	24.888	-0.001	-0.001	0.000	0.000	0.000
312	A	312	THR	0	-0.006	-0.013	20.312	-0.001	-0.001	0.000	0.000	0.000
313	A	313	ALA	0	-0.033	0.002	21.581	0.001	0.001	0.000	0.000	0.000
314	A	314	GLY	0	0.001	-0.005	19.813	0.003	0.003	0.000	0.000	0.000
315	A	315	ILE	0	-0.081	-0.021	18.050	-0.002	-0.002	0.000	0.000	0.000
316	A	316	ILE	0	0.043	0.009	19.540	0.000	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.001	-0.022	21.152	0.002	0.002	0.000	0.000	0.000
318	A	318	VAL	0	0.009	0.017	22.106	-0.003	-0.003	0.000	0.000	0.000
319	A	319	ASN	0	-0.035	-0.024	18.668	0.005	0.005	0.000	0.000	0.000
320	A	320	ARG	1	0.898	0.912	22.439	0.001	0.001	0.000	0.000	0.000
321	A	321	LYS	1	0.848	0.932	20.984	0.019	0.019	0.000	0.000	0.000
322	A	322	GLY	0	0.067	0.036	23.808	0.000	0.000	0.000	0.000	0.000
323	A	323	GLN	0	-0.047	-0.011	17.497	0.000	0.000	0.000	0.000	0.000
324	A	324	VAL	0	0.024	0.020	21.951	0.003	0.003	0.000	0.000	0.000
325	A	325	LEU	0	-0.004	-0.001	16.238	-0.002	-0.002	0.000	0.000	0.000
326	A	326	SER	0	0.035	0.021	17.568	0.003	0.003	0.000	0.000	0.000
327	A	327	VAL	0	0.002	0.003	13.442	-0.001	-0.001	0.000	0.000	0.000
328	A	328	CYS	0	-0.036	-0.015	15.036	-0.006	-0.006	0.000	0.000	0.000
329	A	329	VAL	0	0.047	0.041	14.749	0.020	0.020	0.000	0.000	0.000
330	A	330	GLU	-1	-0.832	-0.892	13.559	-0.001	-0.001	0.000	0.000	0.000
331	A	331	GLU	-1	-0.823	-0.915	15.529	-0.026	-0.026	0.000	0.000	0.000
332	A	332	GLU	-1	-0.880	-0.935	17.530	-0.068	-0.068	0.000	0.000	0.000
333	A	333	ASN	0	-0.045	-0.031	11.821	-0.051	-0.051	0.000	0.000	0.000
334	A	334	ILE	0	-0.018	-0.014	13.186	-0.036	-0.036	0.000	0.000	0.000
335	A	335	ILE	0	0.067	0.046	13.949	-0.041	-0.041	0.000	0.000	0.000
336	A	336	PRO	0	0.035	0.024	13.421	-0.058	-0.058	0.000	0.000	0.000
337	A	337	TYR	0	0.001	-0.021	6.722	-0.135	-0.135	0.000	0.000	0.000
338	A	338	ILE	0	-0.026	-0.012	9.682	-0.186	-0.186	0.000	0.000	0.000
339	A	339	THR	0	0.010	-0.014	11.493	-0.046	-0.046	0.000	0.000	0.000
340	A	340	ASN	0	-0.076	-0.034	9.570	-0.031	-0.031	0.000	0.000	0.000
341	A	341	VAL	0	-0.063	-0.020	4.436	-0.339	-0.227	-0.001	-0.025	-0.085
342	A	342	LEU	0	-0.076	-0.035	6.428	-0.157	-0.157	0.000	0.000	0.000
343	A	343	GLN	0	-0.029	-0.006	7.058	0.240	0.240	0.000	0.000	0.000
344	A	344	ASN	0	0.015	0.023	10.773	0.103	0.103	0.000	0.000	0.000
345	A	345	PRO	0	0.047	-0.005	13.901	0.013	0.013	0.000	0.000	0.000
346	A	346	ASP	-1	-0.895	-0.940	16.275	-0.104	-0.104	0.000	0.000	0.000
347	A	347	LEU	0	-0.025	-0.013	15.398	0.017	0.017	0.000	0.000	0.000
348	A	348	ALA	0	0.005	0.001	15.528	0.019	0.019	0.000	0.000	0.000
349	A	349	LEU	0	0.014	0.001	17.534	0.017	0.017	0.000	0.000	0.000
350	A	350	ARG	1	0.806	0.884	21.002	0.051	0.051	0.000	0.000	0.000
351	A	351	MET	0	0.007	0.007	17.227	0.009	0.009	0.000	0.000	0.000
352	A	352	ALA	0	0.004	0.009	20.540	0.009	0.009	0.000	0.000	0.000
353	A	353	VAL	0	-0.005	-0.006	22.129	0.007	0.007	0.000	0.000	0.000
354	A	354	ARG	1	0.711	0.843	21.190	0.035	0.035	0.000	0.000	0.000
355	A	355	ASN	0	-0.032	-0.031	23.047	0.002	0.002	0.000	0.000	0.000
356	A	356	ASN	0	0.008	-0.002	25.197	-0.002	-0.002	0.000	0.000	0.000
357	A	357	LEU	0	-0.023	-0.015	19.918	0.005	0.005	0.000	0.000	0.000
358	A	358	ALA	0	0.026	0.007	21.411	-0.008	-0.008	0.000	0.000	0.000
359	A	359	GLY	0	0.029	0.003	18.629	-0.002	-0.002	0.000	0.000	0.000
360	A	360	ALA	0	0.005	-0.001	18.180	-0.028	-0.028	0.000	0.000	0.000
361	A	361	GLU	-1	-0.823	-0.909	20.179	-0.110	-0.110	0.000	0.000	0.000
362	A	362	GLU	-1	-0.804	-0.887	20.009	-0.181	-0.181	0.000	0.000	0.000
363	A	363	LEU	0	-0.024	-0.020	17.347	0.007	0.007	0.000	0.000	0.000
364	A	364	PHE	0	0.054	0.019	21.868	0.011	0.011	0.000	0.000	0.000
365	A	365	ALA	0	0.015	0.024	25.121	0.009	0.009	0.000	0.000	0.000
366	A	366	ARG	1	0.837	0.898	20.267	0.179	0.179	0.000	0.000	0.000
367	A	367	LYS	1	0.977	1.003	25.188	0.080	0.080	0.000	0.000	0.000
368	A	368	PHE	0	0.017	0.018	26.916	0.007	0.007	0.000	0.000	0.000
369	A	369	ASN	0	0.019	-0.006	28.861	0.011	0.011	0.000	0.000	0.000
370	A	370	ALA	0	-0.018	-0.003	28.227	0.005	0.005	0.000	0.000	0.000
371	A	371	LEU	0	0.002	0.004	30.299	0.005	0.005	0.000	0.000	0.000
372	A	372	PHE	0	0.020	-0.002	32.609	0.004	0.004	0.000	0.000	0.000
373	A	373	ALA	0	-0.036	-0.008	33.420	0.004	0.004	0.000	0.000	0.000
374	A	374	GLN	0	-0.047	-0.030	31.212	0.004	0.004	0.000	0.000	0.000
375	A	375	GLY	0	0.030	0.024	36.010	0.003	0.003	0.000	0.000	0.000
376	A	376	ASN	0	-0.009	-0.004	34.366	0.004	0.004	0.000	0.000	0.000
377	A	377	TYR	0	0.003	-0.030	36.198	-0.001	-0.001	0.000	0.000	0.000
378	A	378	SER	0	0.081	0.059	38.037	0.000	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.855	-0.909	31.481	-0.046	-0.046	0.000	0.000	0.000
380	A	380	ALA	0	-0.032	-0.027	33.059	-0.003	-0.003	0.000	0.000	0.000
381	A	381	ALA	0	0.017	0.007	33.681	-0.003	-0.003	0.000	0.000	0.000
382	A	382	LYS	1	0.898	0.945	31.726	0.042	0.042	0.000	0.000	0.000
383	A	383	VAL	0	-0.028	-0.019	28.356	-0.001	-0.001	0.000	0.000	0.000
384	A	384	ALA	0	0.005	-0.003	30.488	-0.002	-0.002	0.000	0.000	0.000
385	A	385	ALA	0	-0.021	-0.005	32.565	0.000	0.000	0.000	0.000	0.000
386	A	386	ASN	0	-0.056	-0.035	30.377	0.004	0.004	0.000	0.000	0.000
387	A	387	ALA	0	-0.005	0.023	27.414	-0.002	-0.002	0.000	0.000	0.000
388	A	388	PRO	0	-0.028	-0.003	24.190	0.005	0.005	0.000	0.000	0.000
389	A	389	LYS	1	0.864	0.913	24.345	0.043	0.043	0.000	0.000	0.000
390	A	390	GLY	0	0.036	0.032	29.063	0.000	0.000	0.000	0.000	0.000
391	A	391	ILE	0	-0.010	0.007	26.527	0.000	0.000	0.000	0.000	0.000
392	A	392	LEU	0	-0.018	-0.013	29.046	-0.001	-0.001	0.000	0.000	0.000
393	A	393	ARG	1	0.792	0.923	31.827	0.038	0.038	0.000	0.000	0.000
394	A	394	THR	0	0.012	-0.009	33.347	0.003	0.003	0.000	0.000	0.000
395	A	395	PRO	0	0.037	-0.001	36.221	0.001	0.001	0.000	0.000	0.000
396	A	396	ASP	-1	-0.832	-0.905	35.714	-0.046	-0.046	0.000	0.000	0.000
397	A	397	THR	0	-0.024	-0.019	34.417	-0.001	-0.001	0.000	0.000	0.000
398	A	398	ILE	0	0.022	0.019	36.895	0.002	0.002	0.000	0.000	0.000
399	A	399	ARG	1	0.892	0.921	39.241	0.041	0.041	0.000	0.000	0.000
400	A	400	ARG	1	0.818	0.932	33.504	0.055	0.055	0.000	0.000	0.000
401	A	401	PHE	0	0.004	-0.016	36.531	0.001	0.001	0.000	0.000	0.000
402	A	402	GLN	0	-0.070	-0.051	41.204	0.001	0.001	0.000	0.000	0.000
403	A	403	SER	0	-0.055	-0.015	41.965	0.001	0.001	0.000	0.000	0.000
404	A	404	VAL	0	-0.060	-0.019	41.580	0.001	0.001	0.000	0.000	0.000
405	A	405	PRO	0	-0.009	0.006	44.319	0.001	0.001	0.000	0.000	0.000
406	A	406	ALA	0	-0.011	-0.011	47.590	0.000	0.000	0.000	0.000	0.000
407	A	407	GLN	0	0.007	-0.022	49.181	0.000	0.000	0.000	0.000	0.000
408	A	408	PRO	0	0.025	0.015	51.060	0.000	0.000	0.000	0.000	0.000
409	A	409	GLY	0	0.016	0.023	53.305	0.000	0.000	0.000	0.000	0.000
410	A	410	GLN	0	-0.014	-0.004	47.692	0.000	0.000	0.000	0.000	0.000
411	A	411	THR	0	0.003	0.011	46.888	0.000	0.000	0.000	0.000	0.000
412	A	412	SER	0	0.047	0.024	46.095	-0.001	-0.001	0.000	0.000	0.000
413	A	413	PRO	0	0.102	0.036	40.979	0.000	0.000	0.000	0.000	0.000
414	A	414	LEU	0	-0.018	0.013	41.657	-0.001	-0.001	0.000	0.000	0.000
415	A	415	LEU	0	0.001	-0.008	43.312	0.000	0.000	0.000	0.000	0.000
416	A	416	GLN	0	-0.029	-0.027	41.793	0.000	0.000	0.000	0.000	0.000
417	A	417	TYR	0	-0.002	0.004	36.254	-0.001	-0.001	0.000	0.000	0.000
418	A	418	PHE	0	0.035	-0.017	40.462	0.000	0.000	0.000	0.000	0.000
419	A	419	GLY	0	-0.012	0.011	42.939	0.001	0.001	0.000	0.000	0.000
420	A	420	ILE	0	0.052	0.006	36.872	0.001	0.001	0.000	0.000	0.000
421	A	421	LEU	0	-0.065	-0.013	37.333	0.000	0.000	0.000	0.000	0.000
422	A	422	LEU	0	-0.009	-0.010	40.167	0.001	0.001	0.000	0.000	0.000
423	A	423	ASP	-1	-0.956	-0.942	41.287	-0.020	-0.020	0.000	0.000	0.000
424	A	424	GLN	0	-0.080	-0.065	34.575	0.000	0.000	0.000	0.000	0.000
425	A	425	GLY	0	-0.010	-0.003	39.234	0.000	0.000	0.000	0.000	0.000
426	A	426	GLN	0	-0.068	-0.013	40.956	0.000	0.000	0.000	0.000	0.000
427	A	427	LEU	0	-0.045	-0.032	40.828	-0.002	-0.002	0.000	0.000	0.000
428	A	428	ASN	0	0.066	0.033	38.648	0.002	0.002	0.000	0.000	0.000
429	A	429	LYS	1	0.858	0.920	42.222	0.025	0.025	0.000	0.000	0.000
430	A	430	TYR	0	-0.042	-0.039	41.960	0.000	0.000	0.000	0.000	0.000
431	A	431	GLU	-1	-0.718	-0.846	38.878	-0.034	-0.034	0.000	0.000	0.000
432	A	432	SER	0	0.031	0.000	43.604	0.001	0.001	0.000	0.000	0.000
433	A	433	LEU	0	-0.025	0.004	46.713	0.001	0.001	0.000	0.000	0.000
434	A	434	GLU	-1	-0.818	-0.891	44.968	-0.026	-0.026	0.000	0.000	0.000
435	A	435	LEU	0	-0.082	-0.008	46.332	0.001	0.001	0.000	0.000	0.000
436	A	436	CYS	0	-0.007	-0.019	48.247	0.001	0.001	0.000	0.000	0.000
437	A	437	ARG	1	0.885	0.946	49.254	0.024	0.024	0.000	0.000	0.000
438	A	438	PRO	0	0.004	0.011	50.916	0.001	0.001	0.000	0.000	0.000
439	A	439	VAL	0	0.029	0.008	52.527	0.001	0.001	0.000	0.000	0.000
440	A	440	LEU	0	0.004	-0.007	54.628	0.001	0.001	0.000	0.000	0.000
441	A	441	GLN	0	-0.041	-0.024	56.742	0.001	0.001	0.000	0.000	0.000
442	A	442	GLN	0	-0.057	-0.017	56.301	0.001	0.001	0.000	0.000	0.000
443	A	443	GLY	0	0.037	0.012	60.302	0.000	0.000	0.000	0.000	0.000
444	A	444	ARG	1	0.863	0.934	58.393	0.015	0.015	0.000	0.000	0.000
445	A	445	LYS	1	0.849	0.925	58.250	0.012	0.012	0.000	0.000	0.000
446	A	446	GLN	0	0.055	0.021	58.480	0.000	0.000	0.000	0.000	0.000
447	A	447	LEU	0	-0.016	0.002	52.697	0.000	0.000	0.000	0.000	0.000
448	A	448	LEU	0	0.057	0.027	53.154	0.000	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.823	-0.918	54.264	-0.013	-0.013	0.000	0.000	0.000
450	A	450	LYS	1	0.760	0.866	50.794	0.016	0.016	0.000	0.000	0.000
451	A	451	TRP	0	0.089	0.019	49.477	0.000	0.000	0.000	0.000	0.000
452	A	452	LEU	0	-0.010	-0.008	50.293	0.000	0.000	0.000	0.000	0.000
453	A	453	LYS	1	0.891	0.953	51.744	0.012	0.012	0.000	0.000	0.000
454	A	454	GLU	-1	-0.805	-0.890	49.041	-0.015	-0.015	0.000	0.000	0.000
455	A	455	ASP	-1	-0.841	-0.868	47.079	-0.016	-0.016	0.000	0.000	0.000
456	A	456	LYS	1	0.858	0.902	44.864	0.019	0.019	0.000	0.000	0.000
457	A	457	LEU	0	-0.011	-0.006	45.214	-0.001	-0.001	0.000	0.000	0.000
458	A	458	GLU	-1	-0.766	-0.852	42.756	-0.025	-0.025	0.000	0.000	0.000
459	A	459	CYS	0	-0.071	-0.028	46.159	0.000	0.000	0.000	0.000	0.000
460	A	460	SER	0	0.068	0.011	48.107	-0.001	-0.001	0.000	0.000	0.000
461	A	461	GLU	-1	-0.749	-0.853	50.093	-0.017	-0.017	0.000	0.000	0.000
462	A	462	GLU	-1	-0.845	-0.917	49.940	-0.023	-0.023	0.000	0.000	0.000
463	A	463	LEU	0	0.005	-0.012	49.753	0.000	0.000	0.000	0.000	0.000
464	A	464	GLY	0	0.011	0.006	52.685	0.001	0.001	0.000	0.000	0.000
465	A	465	ASP	-1	-0.815	-0.895	55.717	-0.016	-0.016	0.000	0.000	0.000
466	A	466	LEU	0	-0.091	-0.044	53.296	0.000	0.000	0.000	0.000	0.000
467	A	467	VAL	0	-0.026	-0.018	55.810	0.001	0.001	0.000	0.000	0.000
468	A	468	LYS	1	0.873	0.922	58.444	0.016	0.016	0.000	0.000	0.000
469	A	469	SER	0	-0.076	-0.024	61.051	0.001	0.001	0.000	0.000	0.000
470	A	470	VAL	0	-0.009	0.003	60.373	0.001	0.001	0.000	0.000	0.000
471	A	471	ASP	-1	-0.802	-0.905	61.678	-0.012	-0.012	0.000	0.000	0.000
472	A	472	PRO	0	0.088	0.040	61.929	0.000	0.000	0.000	0.000	0.000
473	A	473	THR	0	0.005	-0.009	62.436	0.000	0.000	0.000	0.000	0.000
474	A	474	LEU	0	-0.050	-0.036	57.654	0.000	0.000	0.000	0.000	0.000
475	A	475	ALA	0	0.023	0.031	57.775	-0.001	-0.001	0.000	0.000	0.000
476	A	476	LEU	0	-0.008	0.012	58.021	0.000	0.000	0.000	0.000	0.000
477	A	477	SER	0	0.023	-0.004	56.873	0.000	0.000	0.000	0.000	0.000
478	A	478	VAL	0	0.031	0.029	53.002	0.000	0.000	0.000	0.000	0.000
479	A	479	TYR	0	-0.045	-0.047	53.274	0.000	0.000	0.000	0.000	0.000
480	A	480	LEU	0	-0.036	-0.012	54.098	0.000	0.000	0.000	0.000	0.000
481	A	481	ARG	1	0.801	0.866	50.306	0.016	0.016	0.000	0.000	0.000
482	A	482	ALA	0	-0.092	-0.035	49.552	-0.001	-0.001	0.000	0.000	0.000
483	A	483	ASN	0	-0.044	-0.027	49.746	0.000	0.000	0.000	0.000	0.000
484	A	484	VAL	0	-0.009	-0.003	51.934	-0.001	-0.001	0.000	0.000	0.000
485	A	485	PRO	0	0.006	0.004	53.504	0.001	0.001	0.000	0.000	0.000
486	A	486	ASN	0	0.002	0.011	56.322	0.000	0.000	0.000	0.000	0.000
487	A	487	LYS	1	0.823	0.888	55.452	0.018	0.018	0.000	0.000	0.000

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