FMO DATABASE

FMODB ID: J35L9

Calculation Name: 3P0S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P0S

Chain ID: A

ChEMBL ID:

UniProt ID: Q8V0M6

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	412
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6964641.169575
FMO2-HF: Nuclear repulsion	6801435.305665
FMO2-HF: Total energy	-163205.86391
FMO2-MP2: Total energy	-163683.77623

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:43:ALA)

Summations of interaction energy for fragment #1(A:43:ALA)

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.
-4.135	-0.925	0.034	-1.461	-1.783	0.001

Interaction energy analysis for fragmet #1(A:43:ALA)

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 : 0.010

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	45	ASP	-1	-0.827	-0.905	3.226	-5.932	-2.925	0.036	-1.439	-1.604	0.001
4	A	46	GLY	0	-0.007	-0.004	4.758	0.958	1.089	-0.001	-0.009	-0.121	0.000
5	A	47	ARG	1	0.867	0.934	5.266	1.282	1.282	0.000	0.000	0.000	0.000
6	A	48	GLN	0	-0.007	0.005	4.418	-0.288	-0.216	-0.001	-0.013	-0.058	0.000
7	A	49	ASP	-1	-0.916	-0.955	6.632	0.051	0.051	0.000	0.000	0.000	0.000
8	A	50	ILE	0	-0.029	-0.015	10.021	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	51	PHE	0	-0.024	-0.024	12.547	0.034	0.034	0.000	0.000	0.000	0.000
10	A	52	SER	0	0.014	0.009	14.115	0.016	0.016	0.000	0.000	0.000	0.000
11	A	53	GLY	0	0.000	0.009	16.143	0.002	0.002	0.000	0.000	0.000	0.000
12	A	54	ALA	0	0.002	-0.015	19.725	0.028	0.028	0.000	0.000	0.000	0.000
13	A	55	PRO	0	-0.049	-0.013	22.167	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	56	GLN	0	-0.001	0.009	25.695	0.002	0.002	0.000	0.000	0.000	0.000
15	A	57	PRO	0	0.040	-0.005	27.670	0.006	0.006	0.000	0.000	0.000	0.000
16	A	58	ASN	0	0.011	0.013	29.619	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	59	GLN	0	-0.020	-0.012	33.038	0.002	0.002	0.000	0.000	0.000	0.000
18	A	60	HIS	0	0.021	-0.007	33.185	0.005	0.005	0.000	0.000	0.000	0.000
19	A	61	HIS	0	0.011	0.015	37.048	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	62	THR	0	0.003	0.010	40.215	0.001	0.001	0.000	0.000	0.000	0.000
21	A	63	LEU	0	-0.011	-0.003	42.553	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	64	VAL	0	0.013	-0.005	46.276	0.002	0.002	0.000	0.000	0.000	0.000
23	A	65	TYR	0	0.002	0.010	48.874	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	66	GLY	0	0.020	-0.020	52.583	0.002	0.002	0.000	0.000	0.000	0.000
25	A	67	LYS	1	0.850	0.951	55.862	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	68	SER	0	-0.018	-0.018	59.643	0.001	0.001	0.000	0.000	0.000	0.000
27	A	69	TYR	0	-0.047	-0.031	61.046	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	70	HIS	0	0.009	0.000	66.150	0.001	0.001	0.000	0.000	0.000	0.000
29	A	71	PHE	0	-0.012	0.000	66.389	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	72	THR	0	-0.025	-0.014	71.578	0.000	0.000	0.000	0.000	0.000	0.000
31	A	73	ILE	0	0.025	0.022	72.464	0.000	0.000	0.000	0.000	0.000	0.000
32	A	74	THR	0	-0.009	-0.024	75.972	0.000	0.000	0.000	0.000	0.000	0.000
33	A	75	ASN	0	0.041	0.016	78.792	0.000	0.000	0.000	0.000	0.000	0.000
34	A	76	GLY	0	0.058	0.015	81.163	0.000	0.000	0.000	0.000	0.000	0.000
35	A	77	LEU	0	-0.002	0.001	81.567	0.001	0.001	0.000	0.000	0.000	0.000
36	A	78	PRO	0	-0.018	-0.013	81.023	0.000	0.000	0.000	0.000	0.000	0.000
37	A	79	GLU	-1	-0.800	-0.875	81.467	0.019	0.019	0.000	0.000	0.000	0.000
38	A	80	PHE	0	0.021	0.003	81.376	0.001	0.001	0.000	0.000	0.000	0.000
39	A	81	ARG	1	0.842	0.915	78.085	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	82	HIS	0	0.060	0.032	81.490	0.001	0.001	0.000	0.000	0.000	0.000
41	A	83	LEU	0	-0.074	-0.045	76.256	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	84	ALA	0	0.054	0.039	79.388	0.000	0.000	0.000	0.000	0.000	0.000
43	A	85	THR	0	-0.018	-0.019	75.259	0.000	0.000	0.000	0.000	0.000	0.000
44	A	86	THR	0	-0.006	-0.013	74.593	0.000	0.000	0.000	0.000	0.000	0.000
45	A	87	ASN	0	0.004	-0.013	72.869	0.000	0.000	0.000	0.000	0.000	0.000
46	A	88	SER	0	0.005	0.003	76.324	0.000	0.000	0.000	0.000	0.000	0.000
47	A	89	GLY	0	0.015	0.042	76.008	0.000	0.000	0.000	0.000	0.000	0.000
48	A	90	TYR	0	0.033	0.006	76.829	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	91	TYR	0	-0.011	-0.007	72.443	0.000	0.000	0.000	0.000	0.000	0.000
50	A	92	ALA	0	0.047	0.044	77.698	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	93	GLN	0	-0.003	0.013	74.985	0.000	0.000	0.000	0.000	0.000	0.000
52	A	94	GLN	0	0.049	0.026	77.207	0.000	0.000	0.000	0.000	0.000	0.000
53	A	95	ARG	1	0.839	0.914	76.680	-0.020	-0.020	0.000	0.000	0.000	0.000
54	A	96	PHE	0	0.061	0.016	75.377	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	97	LYS	1	0.832	0.927	76.482	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	98	HIS	0	-0.017	0.009	77.457	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	99	ILE	0	-0.024	-0.005	71.970	0.000	0.000	0.000	0.000	0.000	0.000
58	A	100	HIS	0	0.042	0.018	71.899	0.000	0.000	0.000	0.000	0.000	0.000
59	A	101	GLY	0	0.023	0.019	68.116	0.001	0.001	0.000	0.000	0.000	0.000
60	A	102	ILE	0	-0.001	0.007	63.320	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	103	PRO	0	0.055	0.035	63.866	0.001	0.001	0.000	0.000	0.000	0.000
62	A	104	TRP	0	-0.057	-0.041	56.731	0.000	0.000	0.000	0.000	0.000	0.000
63	A	105	GLU	-1	-0.794	-0.911	58.167	0.034	0.034	0.000	0.000	0.000	0.000
64	A	106	ARG	1	0.902	0.963	57.913	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	107	LEU	0	0.060	0.024	53.203	0.000	0.000	0.000	0.000	0.000	0.000
66	A	108	LEU	0	0.005	-0.012	56.797	0.000	0.000	0.000	0.000	0.000	0.000
67	A	109	MET	0	-0.013	0.024	59.424	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	110	TYR	0	-0.071	-0.041	55.227	0.000	0.000	0.000	0.000	0.000	0.000
69	A	111	VAL	0	-0.048	-0.024	53.317	0.000	0.000	0.000	0.000	0.000	0.000
70	A	112	SER	0	0.039	0.028	56.480	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	113	GLU	-1	-0.772	-0.917	57.501	0.022	0.022	0.000	0.000	0.000	0.000
72	A	114	GLY	0	0.016	0.006	57.771	0.000	0.000	0.000	0.000	0.000	0.000
73	A	115	GLU	-1	-0.895	-0.952	53.654	0.027	0.027	0.000	0.000	0.000	0.000
74	A	116	LEU	0	0.009	0.012	52.902	0.001	0.001	0.000	0.000	0.000	0.000
75	A	117	LEU	0	0.000	-0.013	53.309	0.001	0.001	0.000	0.000	0.000	0.000
76	A	118	ARG	1	0.924	0.969	49.617	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	119	MET	0	0.036	0.042	48.599	0.001	0.001	0.000	0.000	0.000	0.000
78	A	120	PHE	0	0.033	-0.001	48.570	0.003	0.003	0.000	0.000	0.000	0.000
79	A	121	ARG	1	0.850	0.914	48.933	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	122	ASP	-1	-0.868	-0.920	45.286	0.027	0.027	0.000	0.000	0.000	0.000
81	A	123	TYR	0	-0.036	0.005	41.948	0.001	0.001	0.000	0.000	0.000	0.000
82	A	124	THR	0	0.015	-0.002	40.026	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	125	SER	0	0.019	-0.012	41.754	0.001	0.001	0.000	0.000	0.000	0.000
84	A	126	LEU	0	-0.053	0.007	43.156	0.001	0.001	0.000	0.000	0.000	0.000
85	A	127	LYS	1	0.882	0.964	43.097	-0.065	-0.065	0.000	0.000	0.000	0.000
86	A	128	VAL	0	-0.020	0.001	45.744	0.000	0.000	0.000	0.000	0.000	0.000
87	A	129	GLU	-1	-0.868	-0.954	42.046	0.070	0.070	0.000	0.000	0.000	0.000
88	A	130	GLU	-1	-0.948	-1.011	46.327	0.056	0.056	0.000	0.000	0.000	0.000
89	A	131	VAL	0	-0.008	0.025	49.452	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	132	VAL	0	-0.031	-0.028	52.798	0.001	0.001	0.000	0.000	0.000	0.000
91	A	133	CYS	0	0.004	0.006	55.440	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	134	GLU	-1	-0.855	-0.907	58.128	0.035	0.035	0.000	0.000	0.000	0.000
93	A	135	VAL	0	0.049	0.020	61.404	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	136	TYR	0	-0.059	-0.044	61.356	0.000	0.000	0.000	0.000	0.000	0.000
95	A	137	SER	0	0.032	0.031	67.450	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	138	LEU	0	0.039	0.005	70.933	0.000	0.000	0.000	0.000	0.000	0.000
97	A	139	GLY	0	0.023	0.018	73.669	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	140	VAL	0	-0.022	-0.010	76.604	0.000	0.000	0.000	0.000	0.000	0.000
99	A	141	ARG	1	0.891	0.947	77.230	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	142	LEU	0	0.035	-0.006	82.246	0.000	0.000	0.000	0.000	0.000	0.000
101	A	143	PRO	0	0.009	-0.001	85.619	0.000	0.000	0.000	0.000	0.000	0.000
102	A	144	PHE	0	-0.005	0.006	88.796	0.000	0.000	0.000	0.000	0.000	0.000
103	A	145	VAL	0	0.050	0.019	91.634	0.000	0.000	0.000	0.000	0.000	0.000
104	A	146	THR	0	-0.041	-0.009	91.611	0.000	0.000	0.000	0.000	0.000	0.000
105	A	147	SER	0	0.013	0.007	93.533	0.000	0.000	0.000	0.000	0.000	0.000
106	A	148	ALA	0	0.027	-0.002	93.904	0.000	0.000	0.000	0.000	0.000	0.000
107	A	149	THR	0	0.022	0.021	94.822	0.000	0.000	0.000	0.000	0.000	0.000
108	A	150	THR	0	0.018	0.006	93.283	0.000	0.000	0.000	0.000	0.000	0.000
109	A	151	SER	0	-0.053	-0.013	90.012	0.000	0.000	0.000	0.000	0.000	0.000
110	A	152	SER	0	0.053	0.012	88.413	0.000	0.000	0.000	0.000	0.000	0.000
111	A	153	VAL	0	-0.028	0.004	82.938	0.000	0.000	0.000	0.000	0.000	0.000
112	A	154	ALA	0	0.006	-0.010	84.676	0.000	0.000	0.000	0.000	0.000	0.000
113	A	155	ASN	0	0.021	0.027	86.456	0.000	0.000	0.000	0.000	0.000	0.000
114	A	156	ALA	0	0.018	-0.013	81.076	0.000	0.000	0.000	0.000	0.000	0.000
115	A	157	ASN	0	-0.028	-0.005	81.951	0.001	0.001	0.000	0.000	0.000	0.000
116	A	158	ALA	0	0.024	0.008	83.597	0.000	0.000	0.000	0.000	0.000	0.000
117	A	159	GLN	0	-0.042	-0.022	81.125	0.001	0.001	0.000	0.000	0.000	0.000
118	A	160	TYR	0	0.025	0.006	80.057	0.001	0.001	0.000	0.000	0.000	0.000
119	A	161	PRO	0	0.030	0.024	78.221	0.001	0.001	0.000	0.000	0.000	0.000
120	A	162	ILE	0	0.000	0.006	72.851	0.000	0.000	0.000	0.000	0.000	0.000
121	A	163	GLY	0	0.032	0.003	71.936	0.000	0.000	0.000	0.000	0.000	0.000
122	A	164	CYS	0	-0.069	-0.024	65.473	0.000	0.000	0.000	0.000	0.000	0.000
123	A	165	PHE	0	0.040	0.004	68.965	0.000	0.000	0.000	0.000	0.000	0.000
124	A	166	HIS	0	0.000	-0.006	65.279	0.001	0.001	0.000	0.000	0.000	0.000
125	A	167	PHE	0	0.073	0.039	66.737	0.001	0.001	0.000	0.000	0.000	0.000
126	A	168	ASP	-1	-0.892	-0.971	63.947	0.036	0.036	0.000	0.000	0.000	0.000
127	A	169	GLU	-1	-0.873	-0.940	61.221	0.043	0.043	0.000	0.000	0.000	0.000
128	A	170	ALA	0	-0.042	-0.023	64.855	0.001	0.001	0.000	0.000	0.000	0.000
129	A	171	TYR	0	0.009	0.008	67.812	0.000	0.000	0.000	0.000	0.000	0.000
130	A	172	GLU	-1	-0.869	-0.922	68.067	0.031	0.031	0.000	0.000	0.000	0.000
131	A	173	THR	0	0.030	0.003	67.259	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	174	ASN	0	-0.105	-0.052	67.740	0.000	0.000	0.000	0.000	0.000	0.000
133	A	175	TYR	0	0.023	0.006	65.150	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	176	GLY	0	0.060	0.039	70.030	0.000	0.000	0.000	0.000	0.000	0.000
135	A	177	ILE	0	0.016	-0.017	68.859	0.000	0.000	0.000	0.000	0.000	0.000
136	A	178	ASN	0	0.024	-0.005	69.924	0.000	0.000	0.000	0.000	0.000	0.000
137	A	179	ASN	0	-0.033	-0.008	72.067	0.000	0.000	0.000	0.000	0.000	0.000
138	A	180	VAL	0	0.033	0.016	65.570	0.000	0.000	0.000	0.000	0.000	0.000
139	A	181	ALA	0	-0.039	-0.019	67.732	0.000	0.000	0.000	0.000	0.000	0.000
140	A	182	ASP	-1	-0.820	-0.911	68.781	0.019	0.019	0.000	0.000	0.000	0.000
141	A	183	ILE	0	-0.003	-0.007	66.854	0.000	0.000	0.000	0.000	0.000	0.000
142	A	184	ILE	0	0.008	-0.010	63.144	0.000	0.000	0.000	0.000	0.000	0.000
143	A	185	ASN	0	-0.024	-0.008	66.162	0.000	0.000	0.000	0.000	0.000	0.000
144	A	186	LYS	1	0.868	0.961	68.546	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	187	ALA	0	-0.010	0.005	64.503	0.000	0.000	0.000	0.000	0.000	0.000
146	A	188	LEU	0	-0.054	-0.024	61.784	0.000	0.000	0.000	0.000	0.000	0.000
147	A	189	GLY	0	-0.015	-0.006	65.249	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	190	THR	0	-0.032	-0.014	67.448	0.000	0.000	0.000	0.000	0.000	0.000
149	A	191	GLU	-1	-0.845	-0.922	66.631	0.014	0.014	0.000	0.000	0.000	0.000
150	A	192	TRP	0	0.015	0.000	69.422	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	193	LYS	1	0.845	0.931	66.945	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	194	ASN	0	0.018	0.004	70.596	0.000	0.000	0.000	0.000	0.000	0.000
153	A	195	ALA	0	-0.025	-0.014	66.434	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	196	THR	0	-0.017	0.001	68.294	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	197	ARG	1	0.959	0.963	70.102	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	198	PRO	0	0.036	0.028	73.176	0.000	0.000	0.000	0.000	0.000	0.000
157	A	199	THR	0	0.033	0.007	76.585	0.000	0.000	0.000	0.000	0.000	0.000
158	A	200	ALA	0	0.016	0.015	78.478	0.000	0.000	0.000	0.000	0.000	0.000
159	A	201	ALA	0	-0.054	-0.013	76.452	0.000	0.000	0.000	0.000	0.000	0.000
160	A	202	VAL	0	0.005	0.000	78.348	0.000	0.000	0.000	0.000	0.000	0.000
161	A	203	THR	0	-0.045	-0.016	80.144	0.001	0.001	0.000	0.000	0.000	0.000
162	A	204	THR	0	0.046	0.008	80.269	0.000	0.000	0.000	0.000	0.000	0.000
163	A	205	ALA	0	-0.009	-0.003	82.214	0.000	0.000	0.000	0.000	0.000	0.000
164	A	206	TRP	0	0.000	-0.002	77.293	0.000	0.000	0.000	0.000	0.000	0.000
165	A	207	SER	0	0.000	-0.014	80.764	0.000	0.000	0.000	0.000	0.000	0.000
166	A	208	GLU	-1	-0.903	-0.939	79.863	0.012	0.012	0.000	0.000	0.000	0.000
167	A	209	GLN	0	-0.016	-0.009	79.763	0.001	0.001	0.000	0.000	0.000	0.000
168	A	210	PHE	0	-0.026	-0.014	74.096	0.000	0.000	0.000	0.000	0.000	0.000
169	A	211	PRO	0	-0.018	-0.001	74.842	0.000	0.000	0.000	0.000	0.000	0.000
170	A	212	ASN	0	-0.015	-0.039	70.361	0.001	0.001	0.000	0.000	0.000	0.000
171	A	213	ILE	0	0.003	0.032	71.552	0.000	0.000	0.000	0.000	0.000	0.000
172	A	214	SER	0	0.039	0.006	66.419	0.001	0.001	0.000	0.000	0.000	0.000
173	A	215	ALA	0	0.021	0.005	68.182	0.000	0.000	0.000	0.000	0.000	0.000
174	A	216	SER	0	-0.023	-0.021	64.821	0.001	0.001	0.000	0.000	0.000	0.000
175	A	217	SER	0	-0.085	-0.040	66.773	0.000	0.000	0.000	0.000	0.000	0.000
176	A	218	THR	0	0.003	-0.007	69.599	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	219	SER	0	-0.029	0.004	72.063	0.000	0.000	0.000	0.000	0.000	0.000
178	A	220	ARG	1	0.963	0.979	71.608	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	221	ASP	-1	-0.943	-0.960	73.420	0.019	0.019	0.000	0.000	0.000	0.000
180	A	222	ILE	0	-0.007	-0.004	70.119	0.000	0.000	0.000	0.000	0.000	0.000
181	A	223	ASN	0	0.026	0.004	73.869	0.000	0.000	0.000	0.000	0.000	0.000
182	A	224	ASN	0	-0.054	-0.053	68.710	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	225	PRO	0	0.000	0.010	72.097	0.001	0.001	0.000	0.000	0.000	0.000
184	A	226	VAL	0	0.023	0.023	70.097	0.000	0.000	0.000	0.000	0.000	0.000
185	A	227	ILE	0	-0.047	-0.033	72.098	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	228	VAL	0	0.006	-0.001	72.046	0.001	0.001	0.000	0.000	0.000	0.000
187	A	229	ASP	-1	-0.855	-0.936	71.843	0.025	0.025	0.000	0.000	0.000	0.000
188	A	230	TYR	0	0.006	-0.005	73.390	0.001	0.001	0.000	0.000	0.000	0.000
189	A	231	SER	0	0.001	-0.015	72.054	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	232	LEU	0	-0.056	-0.029	74.916	0.000	0.000	0.000	0.000	0.000	0.000
191	A	233	PRO	0	-0.016	0.002	73.997	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	234	TYR	0	-0.022	-0.009	73.066	0.000	0.000	0.000	0.000	0.000	0.000
193	A	235	PHE	0	-0.021	-0.018	78.892	0.000	0.000	0.000	0.000	0.000	0.000
194	A	236	GLU	-1	-0.934	-0.957	81.975	0.022	0.022	0.000	0.000	0.000	0.000
195	A	237	ASN	0	-0.033	-0.006	78.396	0.001	0.001	0.000	0.000	0.000	0.000
196	A	238	ASN	0	0.028	0.020	76.081	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	239	VAL	0	0.018	-0.004	77.330	0.001	0.001	0.000	0.000	0.000	0.000
198	A	240	PRO	0	-0.045	-0.005	75.236	0.000	0.000	0.000	0.000	0.000	0.000
199	A	241	LYS	1	0.971	0.978	78.031	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	242	ASP	-1	-0.933	-0.968	77.936	0.024	0.024	0.000	0.000	0.000	0.000
201	A	243	VAL	0	-0.008	-0.002	73.022	0.000	0.000	0.000	0.000	0.000	0.000
202	A	244	GLY	0	0.041	0.023	75.726	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	245	ILE	0	-0.021	-0.025	74.286	0.001	0.001	0.000	0.000	0.000	0.000
204	A	246	TYR	0	-0.044	-0.038	74.113	0.000	0.000	0.000	0.000	0.000	0.000
205	A	247	ASP	-1	-0.915	-0.933	72.961	0.029	0.029	0.000	0.000	0.000	0.000
206	A	248	TYR	0	-0.070	-0.043	68.347	0.002	0.002	0.000	0.000	0.000	0.000
207	A	249	VAL	0	0.002	0.001	70.291	0.000	0.000	0.000	0.000	0.000	0.000
208	A	250	ASP	-1	-0.895	-0.923	67.426	0.034	0.034	0.000	0.000	0.000	0.000
209	A	251	ILE	0	-0.035	-0.039	70.723	0.000	0.000	0.000	0.000	0.000	0.000
210	A	252	LYS	1	0.897	0.955	67.765	-0.030	-0.030	0.000	0.000	0.000	0.000
211	A	253	ASN	0	0.075	0.019	73.929	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	254	GLY	0	0.038	0.011	76.139	0.000	0.000	0.000	0.000	0.000	0.000
213	A	255	THR	0	-0.081	-0.031	77.057	0.000	0.000	0.000	0.000	0.000	0.000
214	A	256	THR	0	0.007	-0.003	76.431	0.000	0.000	0.000	0.000	0.000	0.000
215	A	257	ALA	0	-0.029	0.001	72.078	0.001	0.001	0.000	0.000	0.000	0.000
216	A	258	TYR	0	-0.008	-0.003	72.741	0.000	0.000	0.000	0.000	0.000	0.000
217	A	259	GLY	0	0.038	0.015	68.895	0.000	0.000	0.000	0.000	0.000	0.000
218	A	260	LYS	1	0.854	0.942	59.585	-0.035	-0.035	0.000	0.000	0.000	0.000
219	A	261	CYS	0	-0.050	-0.014	65.880	0.000	0.000	0.000	0.000	0.000	0.000
220	A	262	TRP	0	0.044	0.014	63.893	0.001	0.001	0.000	0.000	0.000	0.000
221	A	263	GLU	-1	-0.865	-0.955	56.469	0.040	0.040	0.000	0.000	0.000	0.000
222	A	264	LYS	1	0.894	0.983	58.553	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	265	ARG	1	0.915	0.953	51.266	-0.048	-0.048	0.000	0.000	0.000	0.000
224	A	266	PHE	0	0.042	0.016	52.924	0.001	0.001	0.000	0.000	0.000	0.000
225	A	267	LYS	1	0.978	0.994	45.470	-0.065	-0.065	0.000	0.000	0.000	0.000
226	A	268	PRO	0	-0.003	0.012	48.470	0.002	0.002	0.000	0.000	0.000	0.000
227	A	269	THR	0	0.070	0.025	46.314	0.001	0.001	0.000	0.000	0.000	0.000
228	A	270	ASN	0	-0.054	-0.056	45.929	0.001	0.001	0.000	0.000	0.000	0.000
229	A	271	GLY	0	0.025	0.015	47.192	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	272	LEU	0	-0.035	-0.006	43.833	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	273	LEU	0	0.016	0.007	47.766	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	274	TYR	0	-0.044	-0.048	45.977	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	275	ALA	0	-0.010	-0.022	44.100	0.003	0.003	0.000	0.000	0.000	0.000
234	A	276	GLU	-1	-0.735	-0.849	44.125	0.033	0.033	0.000	0.000	0.000	0.000
235	A	277	SER	0	-0.015	-0.015	41.311	0.003	0.003	0.000	0.000	0.000	0.000
236	A	278	THR	0	-0.051	-0.030	42.896	0.000	0.000	0.000	0.000	0.000	0.000
237	A	279	LEU	0	0.004	-0.009	40.908	0.000	0.000	0.000	0.000	0.000	0.000
238	A	280	LYS	1	0.803	0.925	44.793	-0.027	-0.027	0.000	0.000	0.000	0.000
239	A	281	GLY	0	0.033	0.020	47.952	0.001	0.001	0.000	0.000	0.000	0.000
240	A	282	ASN	0	-0.027	-0.043	48.522	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	283	VAL	0	0.058	0.022	52.183	0.002	0.002	0.000	0.000	0.000	0.000
242	A	284	VAL	0	0.015	0.016	54.855	0.001	0.001	0.000	0.000	0.000	0.000
243	A	285	THR	0	-0.012	0.002	52.937	0.000	0.000	0.000	0.000	0.000	0.000
244	A	286	PRO	0	0.008	0.009	54.603	0.002	0.002	0.000	0.000	0.000	0.000
245	A	287	LEU	0	0.008	-0.004	49.852	0.000	0.000	0.000	0.000	0.000	0.000
246	A	288	ALA	0	0.009	0.008	51.946	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	289	ALA	0	-0.008	-0.005	49.753	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	290	GLN	0	0.010	0.004	51.811	0.001	0.001	0.000	0.000	0.000	0.000
249	A	291	PRO	0	-0.022	-0.008	50.079	0.000	0.000	0.000	0.000	0.000	0.000
250	A	292	THR	0	0.042	0.019	46.380	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	293	ASN	0	0.035	0.003	46.821	0.001	0.001	0.000	0.000	0.000	0.000
252	A	294	ILE	0	-0.019	0.001	41.911	0.002	0.002	0.000	0.000	0.000	0.000
253	A	295	MET	0	-0.025	-0.016	44.048	0.000	0.000	0.000	0.000	0.000	0.000
254	A	296	THR	0	-0.021	-0.005	38.903	0.001	0.001	0.000	0.000	0.000	0.000
255	A	297	PRO	0	0.018	-0.001	41.802	0.000	0.000	0.000	0.000	0.000	0.000
256	A	298	ILE	0	0.013	0.021	40.543	0.005	0.005	0.000	0.000	0.000	0.000
257	A	299	PRO	0	0.013	-0.004	40.334	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	300	GLY	0	0.042	0.031	43.251	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	301	LEU	0	-0.092	-0.048	43.282	0.000	0.000	0.000	0.000	0.000	0.000
260	A	302	GLU	-1	-0.715	-0.871	47.594	0.045	0.045	0.000	0.000	0.000	0.000
261	A	303	ASN	0	-0.053	-0.030	51.016	0.000	0.000	0.000	0.000	0.000	0.000
262	A	304	GLY	0	0.018	0.011	53.890	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	305	TYR	0	-0.036	-0.014	56.635	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	306	PHE	0	0.009	-0.002	57.505	0.001	0.001	0.000	0.000	0.000	0.000
265	A	307	MET	0	-0.013	0.030	60.390	0.000	0.000	0.000	0.000	0.000	0.000
266	A	308	SER	0	-0.054	-0.021	62.633	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	309	ASN	0	-0.003	-0.016	65.707	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	310	ASP	-1	-0.775	-0.907	66.973	0.031	0.031	0.000	0.000	0.000	0.000
269	A	311	GLN	0	-0.009	-0.014	67.344	0.001	0.001	0.000	0.000	0.000	0.000
270	A	312	ILE	0	-0.011	-0.011	61.441	0.000	0.000	0.000	0.000	0.000	0.000
271	A	313	ARG	1	0.896	0.947	63.325	-0.031	-0.031	0.000	0.000	0.000	0.000
272	A	314	GLU	-1	-0.801	-0.889	59.824	0.038	0.038	0.000	0.000	0.000	0.000
273	A	315	ARG	1	0.938	0.960	54.671	-0.042	-0.042	0.000	0.000	0.000	0.000
274	A	316	ARG	1	0.832	0.893	61.332	-0.035	-0.035	0.000	0.000	0.000	0.000
275	A	317	ASP	-1	-0.875	-0.931	64.042	0.028	0.028	0.000	0.000	0.000	0.000
276	A	318	LEU	0	-0.049	-0.008	62.411	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	319	THR	0	-0.001	-0.019	66.096	0.000	0.000	0.000	0.000	0.000	0.000
278	A	320	THR	0	-0.023	0.011	68.779	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	321	SER	0	-0.025	-0.024	65.905	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	322	VAL	0	0.023	0.022	61.281	0.001	0.001	0.000	0.000	0.000	0.000
281	A	323	PRO	0	-0.002	0.008	60.366	0.001	0.001	0.000	0.000	0.000	0.000
282	A	324	PRO	0	-0.040	-0.007	56.810	0.000	0.000	0.000	0.000	0.000	0.000
283	A	325	VAL	0	0.003	-0.009	52.743	0.001	0.001	0.000	0.000	0.000	0.000
284	A	326	ALA	0	0.022	0.011	49.311	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	327	LEU	0	-0.034	0.004	48.804	0.002	0.002	0.000	0.000	0.000	0.000
286	A	328	THR	0	-0.004	0.008	44.313	0.000	0.000	0.000	0.000	0.000	0.000
287	A	329	ALA	0	0.029	-0.004	45.862	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	330	THR	0	0.008	0.022	46.677	0.000	0.000	0.000	0.000	0.000	0.000
289	A	331	LYS	1	0.845	0.937	46.585	-0.033	-0.033	0.000	0.000	0.000	0.000
290	A	332	LEU	0	-0.078	-0.037	49.133	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	333	ASN	0	0.000	-0.012	52.621	0.000	0.000	0.000	0.000	0.000	0.000
292	A	334	GLN	0	-0.009	-0.004	53.888	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	335	SER	0	-0.001	0.008	56.187	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	336	ALA	0	0.033	-0.007	58.186	0.001	0.001	0.000	0.000	0.000	0.000
295	A	337	SER	0	0.027	0.002	59.225	0.001	0.001	0.000	0.000	0.000	0.000
296	A	338	ASN	0	0.006	0.010	58.597	0.000	0.000	0.000	0.000	0.000	0.000
297	A	339	ASN	0	0.058	0.024	55.163	0.002	0.002	0.000	0.000	0.000	0.000
298	A	340	LEU	0	0.012	0.009	57.012	0.001	0.001	0.000	0.000	0.000	0.000
299	A	341	ASN	0	-0.093	-0.034	59.587	0.000	0.000	0.000	0.000	0.000	0.000
300	A	342	ALA	0	0.037	0.012	54.871	0.001	0.001	0.000	0.000	0.000	0.000
301	A	343	PHE	0	-0.043	-0.047	56.177	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	344	VAL	0	-0.012	-0.023	52.459	0.001	0.001	0.000	0.000	0.000	0.000
303	A	345	ASP	-1	-0.814	-0.895	52.161	0.043	0.043	0.000	0.000	0.000	0.000
304	A	346	TYR	0	-0.029	-0.020	50.612	0.001	0.001	0.000	0.000	0.000	0.000
305	A	347	MET	0	0.004	0.033	52.176	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	348	GLY	0	0.044	0.029	52.965	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	349	TYR	0	-0.062	-0.028	47.640	0.000	0.000	0.000	0.000	0.000	0.000
308	A	350	ASN	0	0.010	0.007	46.753	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	351	TYR	0	0.011	-0.005	40.869	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	352	PHE	0	0.034	0.007	38.701	0.000	0.000	0.000	0.000	0.000	0.000
311	A	353	GLY	0	0.004	0.001	39.918	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	354	GLU	-1	-0.801	-0.881	40.869	0.068	0.068	0.000	0.000	0.000	0.000
313	A	355	GLN	0	-0.001	-0.014	44.012	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	356	LYS	1	0.795	0.898	44.173	-0.067	-0.067	0.000	0.000	0.000	0.000
315	A	357	CYS	0	-0.007	-0.001	49.305	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	358	ALA	0	0.047	0.035	51.484	0.001	0.001	0.000	0.000	0.000	0.000
317	A	359	PRO	0	0.022	0.006	50.713	0.001	0.001	0.000	0.000	0.000	0.000
318	A	360	GLN	0	-0.015	-0.009	53.190	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	361	SER	0	-0.053	-0.024	55.285	0.000	0.000	0.000	0.000	0.000	0.000
320	A	362	MET	0	-0.018	0.006	55.743	0.001	0.001	0.000	0.000	0.000	0.000
321	A	363	PRO	0	-0.003	-0.007	57.191	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	364	LYS	1	0.895	0.979	60.416	-0.033	-0.033	0.000	0.000	0.000	0.000
323	A	365	PHE	0	-0.005	-0.013	61.804	0.001	0.001	0.000	0.000	0.000	0.000
324	A	366	MET	0	-0.042	-0.009	64.189	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	367	ILE	0	-0.002	0.014	67.553	0.001	0.001	0.000	0.000	0.000	0.000
326	A	368	GLY	0	0.010	-0.007	70.138	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	369	PHE	0	-0.031	-0.010	73.912	0.000	0.000	0.000	0.000	0.000	0.000
328	A	370	VAL	0	0.018	0.015	76.810	0.000	0.000	0.000	0.000	0.000	0.000
329	A	371	ASN	0	-0.052	-0.044	79.221	0.000	0.000	0.000	0.000	0.000	0.000
330	A	372	ILE	0	0.065	0.050	82.561	0.000	0.000	0.000	0.000	0.000	0.000
331	A	373	ARG	1	0.889	0.928	85.517	-0.019	-0.019	0.000	0.000	0.000	0.000
332	A	374	ASN	0	-0.035	-0.021	88.902	0.000	0.000	0.000	0.000	0.000	0.000
333	A	375	GLU	-1	-0.878	-0.942	92.237	0.015	0.015	0.000	0.000	0.000	0.000
334	A	376	ASP	-1	-0.864	-0.920	95.447	0.015	0.015	0.000	0.000	0.000	0.000
335	A	377	ASN	0	-0.026	-0.019	92.353	0.000	0.000	0.000	0.000	0.000	0.000
336	A	378	SER	0	-0.022	0.005	91.254	0.001	0.001	0.000	0.000	0.000	0.000
337	A	379	LEU	0	-0.061	-0.032	84.230	0.000	0.000	0.000	0.000	0.000	0.000
338	A	380	LEU	0	0.002	0.016	86.320	0.000	0.000	0.000	0.000	0.000	0.000
339	A	381	ASN	0	-0.038	-0.027	85.030	0.001	0.001	0.000	0.000	0.000	0.000
340	A	382	ALA	0	0.019	0.022	81.717	0.000	0.000	0.000	0.000	0.000	0.000
341	A	383	LYS	1	0.910	0.950	78.561	-0.018	-0.018	0.000	0.000	0.000	0.000
342	A	384	TRP	0	-0.024	-0.022	71.579	0.000	0.000	0.000	0.000	0.000	0.000
343	A	385	ASP	-1	-0.848	-0.918	74.456	0.019	0.019	0.000	0.000	0.000	0.000
344	A	386	ILE	0	-0.007	0.000	68.790	0.001	0.001	0.000	0.000	0.000	0.000
345	A	387	LEU	0	0.008	0.000	66.724	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	388	ILE	0	-0.006	-0.005	62.690	0.001	0.001	0.000	0.000	0.000	0.000
347	A	389	LYS	1	0.935	0.985	59.503	-0.031	-0.031	0.000	0.000	0.000	0.000
348	A	390	THR	0	-0.023	-0.025	58.127	0.001	0.001	0.000	0.000	0.000	0.000
349	A	391	ARG	1	0.867	0.911	53.070	-0.039	-0.039	0.000	0.000	0.000	0.000
350	A	392	ILE	0	-0.003	0.011	50.636	0.001	0.001	0.000	0.000	0.000	0.000
351	A	393	ARG	1	0.913	0.972	44.003	-0.058	-0.058	0.000	0.000	0.000	0.000
352	A	394	LEU	0	0.001	-0.002	46.396	0.001	0.001	0.000	0.000	0.000	0.000
353	A	395	THR	0	0.004	-0.009	39.862	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	396	GLY	0	-0.004	0.002	42.214	0.000	0.000	0.000	0.000	0.000	0.000
355	A	397	LEU	0	-0.007	0.000	36.035	0.003	0.003	0.000	0.000	0.000	0.000
356	A	398	GLN	0	-0.003	-0.021	37.784	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	399	SER	0	0.017	-0.008	35.600	0.002	0.002	0.000	0.000	0.000	0.000
358	A	400	THR	0	0.037	0.009	33.218	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	401	ARG	1	0.851	0.951	24.757	-0.114	-0.114	0.000	0.000	0.000	0.000
360	A	402	GLU	-1	-0.872	-0.941	29.944	0.083	0.083	0.000	0.000	0.000	0.000
361	A	403	TRP	0	-0.019	-0.017	31.896	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	404	VAL	0	0.033	0.027	32.316	0.000	0.000	0.000	0.000	0.000	0.000
363	A	405	ALA	0	-0.017	-0.005	35.318	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	406	ARG	1	0.976	0.982	37.865	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	407	THR	0	-0.024	-0.021	40.999	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	408	ASP	-1	-0.928	-0.958	43.277	0.016	0.016	0.000	0.000	0.000	0.000
367	A	409	ARG	1	0.937	0.969	44.820	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	410	ILE	0	-0.006	0.010	42.784	0.000	0.000	0.000	0.000	0.000	0.000
369	A	411	PRO	0	-0.029	0.002	38.333	0.000	0.000	0.000	0.000	0.000	0.000
370	A	412	PRO	0	0.037	0.030	40.070	0.003	0.003	0.000	0.000	0.000	0.000
371	A	413	GLN	0	-0.010	0.025	35.050	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	414	TYR	0	0.002	-0.026	37.389	0.001	0.001	0.000	0.000	0.000	0.000
373	A	415	PHE	0	0.012	0.007	30.930	0.001	0.001	0.000	0.000	0.000	0.000
374	A	416	THR	0	0.009	0.009	30.829	0.001	0.001	0.000	0.000	0.000	0.000
375	A	417	SER	0	-0.002	-0.009	33.524	0.004	0.004	0.000	0.000	0.000	0.000
376	A	418	GLN	0	0.017	0.012	36.780	-0.006	-0.006	0.000	0.000	0.000	0.000
377	A	419	TYR	0	0.003	0.008	39.884	0.004	0.004	0.000	0.000	0.000	0.000
378	A	420	THR	0	-0.025	-0.018	43.157	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	421	GLN	0	0.047	0.001	46.540	0.000	0.000	0.000	0.000	0.000	0.000
380	A	422	PHE	0	-0.026	0.008	50.152	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	423	ARG	1	0.871	0.952	49.192	-0.038	-0.038	0.000	0.000	0.000	0.000
382	A	424	TYR	0	0.039	0.013	55.084	0.001	0.001	0.000	0.000	0.000	0.000
383	A	425	PRO	0	0.005	-0.014	53.951	0.000	0.000	0.000	0.000	0.000	0.000
384	A	426	ASN	0	0.011	0.031	54.458	0.000	0.000	0.000	0.000	0.000	0.000
385	A	427	ILE	0	0.015	-0.014	50.190	0.000	0.000	0.000	0.000	0.000	0.000
386	A	428	ASN	0	-0.009	-0.002	54.426	0.000	0.000	0.000	0.000	0.000	0.000
387	A	429	GLU	-1	-0.917	-0.939	57.319	0.023	0.023	0.000	0.000	0.000	0.000
388	A	430	THR	0	-0.049	-0.031	57.917	0.001	0.001	0.000	0.000	0.000	0.000
389	A	431	PRO	0	-0.026	-0.018	55.187	0.000	0.000	0.000	0.000	0.000	0.000
390	A	432	LEU	0	0.032	0.022	56.755	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	433	LEU	0	-0.033	-0.011	57.496	0.001	0.001	0.000	0.000	0.000	0.000
392	A	434	ARG	1	0.874	0.921	57.004	-0.037	-0.037	0.000	0.000	0.000	0.000
393	A	435	SER	0	0.004	0.012	60.337	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	436	LEU	0	-0.002	-0.017	63.298	0.001	0.001	0.000	0.000	0.000	0.000
395	A	437	GLY	0	0.000	0.002	65.156	0.000	0.000	0.000	0.000	0.000	0.000
396	A	438	THR	0	-0.057	-0.017	62.747	0.000	0.000	0.000	0.000	0.000	0.000
397	A	439	PHE	0	0.068	0.027	64.589	0.000	0.000	0.000	0.000	0.000	0.000
398	A	440	LYS	1	0.843	0.946	60.822	-0.038	-0.038	0.000	0.000	0.000	0.000
399	A	441	LEU	0	0.033	0.026	62.871	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	442	PRO	0	0.087	0.048	63.281	0.002	0.002	0.000	0.000	0.000	0.000
401	A	443	THR	0	-0.073	-0.048	59.565	0.002	0.002	0.000	0.000	0.000	0.000
402	A	444	LYS	1	0.883	0.925	59.352	-0.041	-0.041	0.000	0.000	0.000	0.000
403	A	445	ARG	1	0.899	0.963	54.475	-0.047	-0.047	0.000	0.000	0.000	0.000
404	A	446	PRO	0	-0.006	0.007	56.907	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	447	GLY	0	0.032	0.021	60.137	0.000	0.000	0.000	0.000	0.000	0.000
406	A	448	MET	0	-0.073	-0.052	56.135	0.001	0.001	0.000	0.000	0.000	0.000
407	A	449	ASP	-1	-0.860	-0.923	61.762	0.027	0.027	0.000	0.000	0.000	0.000
408	A	450	SER	0	0.024	-0.011	61.846	0.001	0.001	0.000	0.000	0.000	0.000
409	A	451	ARG	1	0.895	0.950	63.314	-0.026	-0.026	0.000	0.000	0.000	0.000
410	A	452	ILE	0	0.005	0.026	61.845	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	453	ALA	0	0.006	-0.012	65.034	0.001	0.001	0.000	0.000	0.000	0.000
412	A	454	ALA	0	-0.001	0.012	67.117	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:ALA)