FMO DATABASE

FMODB ID: 39MML

Calculation Name: 5DXF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DXF

Chain ID: A

ChEMBL ID:

UniProt ID: Q5AI14

Base Structure: X-ray

Registration Date: 2023-06-22

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	464
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9226296.202815
FMO2-HF: Nuclear repulsion	9041158.357786
FMO2-HF: Total energy	-185137.845028
FMO2-MP2: Total energy	-185680.222317

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
0.273	2.353	0.288	-0.739	-1.628	0.003

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.015

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	4	GLN	0	0.030	0.008	3.798	0.607	1.637	-0.011	-0.384	-0.635	0.002
4	A	5	GLN	0	-0.027	-0.011	6.159	0.229	0.229	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.044	-0.018	8.579	-0.169	-0.169	0.000	0.000	0.000	0.000
6	A	33	ILE	0	0.060	0.044	10.083	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	34	LEU	0	-0.055	-0.036	14.447	0.023	0.023	0.000	0.000	0.000	0.000
8	A	35	ASN	0	0.028	0.017	14.273	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	36	VAL	0	-0.014	-0.008	16.768	0.013	0.013	0.000	0.000	0.000	0.000
10	A	37	MET	0	0.027	0.011	16.406	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	38	THR	0	0.038	0.041	21.645	0.005	0.005	0.000	0.000	0.000	0.000
12	A	39	SER	0	-0.038	-0.045	23.731	0.001	0.001	0.000	0.000	0.000	0.000
13	A	40	LEU	0	0.038	0.016	22.592	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	41	PRO	0	0.023	0.017	19.045	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	42	LEU	0	-0.029	0.015	21.534	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	43	GLN	0	-0.014	-0.012	24.907	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	44	ILE	0	0.042	0.008	28.606	0.004	0.004	0.000	0.000	0.000	0.000
18	A	45	ILE	0	-0.005	0.030	31.168	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	59	VAL	0	0.040	0.005	27.265	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	60	GLU	-1	-0.801	-0.865	23.636	0.049	0.049	0.000	0.000	0.000	0.000
21	A	61	THR	0	-0.044	-0.051	24.096	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	62	VAL	0	0.026	-0.012	23.546	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	63	ARG	1	0.997	0.992	24.502	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	64	GLY	0	-0.060	0.027	23.329	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	65	ASN	0	-0.055	-0.061	19.845	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	66	SER	0	0.059	0.040	18.198	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	67	ALA	0	0.066	0.061	15.095	0.010	0.010	0.000	0.000	0.000	0.000
28	A	68	LEU	0	0.059	0.023	13.930	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	69	TYR	0	-0.083	-0.058	14.536	0.017	0.017	0.000	0.000	0.000	0.000
30	A	70	SER	0	0.022	-0.003	12.089	0.040	0.040	0.000	0.000	0.000	0.000
31	A	71	SER	0	0.050	0.028	10.038	0.002	0.002	0.000	0.000	0.000	0.000
32	A	72	GLN	0	-0.028	-0.011	10.359	0.041	0.041	0.000	0.000	0.000	0.000
33	A	73	HIS	0	-0.058	-0.036	11.140	0.026	0.026	0.000	0.000	0.000	0.000
34	A	74	PHE	0	0.036	0.012	2.421	-0.343	0.260	0.302	-0.237	-0.668	0.001
35	A	75	LEU	0	-0.037	-0.031	7.691	0.279	0.279	0.000	0.000	0.000	0.000
36	A	76	ALA	0	-0.095	-0.046	9.508	0.101	0.101	0.000	0.000	0.000	0.000
37	A	77	GLU	-1	-0.861	-0.928	9.702	0.437	0.437	0.000	0.000	0.000	0.000
38	A	78	ASN	0	-0.039	-0.006	5.389	-0.226	-0.226	0.000	0.000	0.000	0.000
39	A	79	LYS	1	1.004	0.987	8.165	-1.178	-1.178	0.000	0.000	0.000	0.000
40	A	80	GLU	-1	-0.927	-0.941	6.854	1.188	1.188	0.000	0.000	0.000	0.000
41	A	81	TRP	0	-0.025	-0.026	9.699	-0.346	-0.346	0.000	0.000	0.000	0.000
42	A	82	GLU	-1	-0.889	-0.935	10.722	0.739	0.739	0.000	0.000	0.000	0.000
43	A	83	THR	0	-0.050	-0.024	11.565	-0.124	-0.124	0.000	0.000	0.000	0.000
44	A	84	HIS	0	-0.001	0.010	14.064	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	85	LEU	0	-0.038	-0.025	17.424	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	86	ILE	0	0.027	0.017	19.008	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	87	ALA	0	0.004	0.000	22.120	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	88	TRP	0	0.054	0.044	24.199	0.003	0.003	0.000	0.000	0.000	0.000
49	A	89	THR	0	0.006	-0.004	26.822	0.001	0.001	0.000	0.000	0.000	0.000
50	A	90	GLY	0	-0.045	-0.024	29.153	0.001	0.001	0.000	0.000	0.000	0.000
51	A	91	GLU	-1	-1.005	-1.004	32.367	0.027	0.027	0.000	0.000	0.000	0.000
52	A	92	LEU	0	0.020	0.001	33.880	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	117	GLU	-1	-0.858	-0.939	41.286	0.032	0.032	0.000	0.000	0.000	0.000
54	A	118	ASP	-1	-0.818	-0.889	38.281	0.043	0.043	0.000	0.000	0.000	0.000
55	A	119	LYS	1	0.948	0.962	36.501	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	120	SER	0	0.058	-0.012	36.360	0.003	0.003	0.000	0.000	0.000	0.000
57	A	121	LYS	1	0.775	0.892	33.678	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	122	ILE	0	-0.079	-0.045	31.505	0.004	0.004	0.000	0.000	0.000	0.000
59	A	123	GLU	-1	-0.837	-0.891	32.980	0.054	0.054	0.000	0.000	0.000	0.000
60	A	124	LYS	1	0.918	0.957	31.635	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	125	LYS	1	0.895	0.949	25.614	-0.097	-0.097	0.000	0.000	0.000	0.000
62	A	126	LEU	0	0.013	0.011	28.267	0.008	0.008	0.000	0.000	0.000	0.000
63	A	127	CYS	0	-0.045	-0.034	28.237	0.005	0.005	0.000	0.000	0.000	0.000
64	A	128	ASP	-1	-0.904	-0.948	25.006	0.088	0.088	0.000	0.000	0.000	0.000
65	A	129	ALA	0	-0.091	-0.032	24.595	0.008	0.008	0.000	0.000	0.000	0.000
66	A	130	SER	0	0.003	0.005	21.547	0.001	0.001	0.000	0.000	0.000	0.000
67	A	131	GLY	0	-0.037	-0.049	18.950	0.009	0.009	0.000	0.000	0.000	0.000
68	A	132	THR	0	0.095	0.092	15.058	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	133	PRO	0	-0.047	-0.026	17.610	0.005	0.005	0.000	0.000	0.000	0.000
70	A	134	ASN	0	0.025	-0.001	19.948	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	135	ILE	0	0.027	0.024	19.335	0.000	0.000	0.000	0.000	0.000	0.000
72	A	136	HIS	1	0.837	0.902	21.393	-0.147	-0.147	0.000	0.000	0.000	0.000
73	A	137	PRO	0	-0.013	0.024	24.038	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	138	VAL	0	-0.003	-0.011	26.503	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	139	TRP	0	0.008	-0.014	29.473	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	140	LEU	0	-0.031	-0.010	32.632	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	141	LEU	0	0.040	0.002	35.607	0.000	0.000	0.000	0.000	0.000	0.000
78	A	142	ARG	1	0.799	0.900	38.799	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	143	ARG	0	0.167	0.108	40.155	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	144	ASP	-1	-0.814	-0.897	41.679	0.000	0.000	0.000	0.000	0.000	0.000
81	A	145	GLN	0	0.166	0.076	36.386	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	146	GLY	0	-0.052	-0.019	36.562	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	147	ARG	1	0.811	0.899	36.946	0.000	0.000	0.000	0.000	0.000	0.000
84	A	148	TRP	0	0.012	-0.002	33.515	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	149	ARG	1	0.925	0.967	28.444	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	150	LYS	1	0.835	0.912	34.077	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	151	TYR	0	0.047	0.024	34.865	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	152	ALA	0	0.024	0.007	31.063	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	153	GLU	-1	-0.755	-0.841	30.596	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	154	ASN	0	-0.022	-0.012	34.288	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	155	VAL	0	-0.007	0.010	36.700	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	156	LEU	0	0.000	0.001	31.606	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	157	TRP	0	0.029	0.030	27.670	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	158	PRO	0	-0.001	0.003	32.600	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	159	VAL	0	0.072	0.045	34.918	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	160	PHE	0	0.019	0.000	28.327	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	161	HIS	1	0.809	0.905	28.338	0.049	0.049	0.000	0.000	0.000	0.000
98	A	162	TYR	0	-0.063	0.002	32.576	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	163	ILE	0	-0.012	-0.003	35.122	0.002	0.002	0.000	0.000	0.000	0.000
100	A	164	GLN	0	0.009	-0.009	38.118	0.000	0.000	0.000	0.000	0.000	0.000
101	A	165	GLY	0	0.013	-0.003	41.482	0.000	0.000	0.000	0.000	0.000	0.000
102	A	166	GLN	0	0.008	0.000	44.736	0.000	0.000	0.000	0.000	0.000	0.000
103	A	167	PRO	0	-0.090	-0.057	43.723	0.001	0.001	0.000	0.000	0.000	0.000
104	A	168	SER	0	0.034	0.024	42.699	0.002	0.002	0.000	0.000	0.000	0.000
105	A	169	ASP	-1	-0.888	-0.937	44.670	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	170	GLY	0	-0.015	0.011	45.678	0.001	0.001	0.000	0.000	0.000	0.000
107	A	171	LYS	1	0.997	0.979	46.630	0.009	0.009	0.000	0.000	0.000	0.000
108	A	172	ALA	0	-0.018	0.003	45.487	0.000	0.000	0.000	0.000	0.000	0.000
109	A	173	GLU	-1	-0.892	-0.940	42.158	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	174	THR	0	0.009	-0.013	42.166	0.000	0.000	0.000	0.000	0.000	0.000
111	A	175	ASP	-1	-0.768	-0.878	42.916	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	176	ALA	0	-0.038	-0.009	39.369	0.001	0.001	0.000	0.000	0.000	0.000
113	A	177	TRP	0	0.036	0.008	35.932	0.000	0.000	0.000	0.000	0.000	0.000
114	A	178	HIS	0	0.033	0.006	38.321	0.001	0.001	0.000	0.000	0.000	0.000
115	A	179	ASP	-1	-0.851	-0.927	37.812	0.003	0.003	0.000	0.000	0.000	0.000
116	A	180	TYR	0	-0.017	-0.021	30.429	0.002	0.002	0.000	0.000	0.000	0.000
117	A	181	VAL	0	0.021	0.008	33.835	0.001	0.001	0.000	0.000	0.000	0.000
118	A	182	LYS	1	0.865	0.930	34.812	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	183	PHE	0	-0.034	-0.015	28.034	0.004	0.004	0.000	0.000	0.000	0.000
120	A	184	ASN	0	-0.002	-0.028	29.634	0.002	0.002	0.000	0.000	0.000	0.000
121	A	185	GLU	-1	-0.883	-0.937	30.481	0.008	0.008	0.000	0.000	0.000	0.000
122	A	186	ALA	0	-0.046	-0.024	31.893	0.005	0.005	0.000	0.000	0.000	0.000
123	A	187	TYR	0	-0.035	-0.054	24.391	0.007	0.007	0.000	0.000	0.000	0.000
124	A	188	LEU	0	0.053	0.028	27.591	0.007	0.007	0.000	0.000	0.000	0.000
125	A	189	ASN	0	-0.011	-0.005	28.932	0.009	0.009	0.000	0.000	0.000	0.000
126	A	190	LYS	1	0.882	0.934	27.347	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	191	ILE	0	0.015	0.013	23.690	0.009	0.009	0.000	0.000	0.000	0.000
128	A	192	LYS	1	0.835	0.901	25.653	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	193	SER	0	-0.095	-0.041	28.243	0.003	0.003	0.000	0.000	0.000	0.000
130	A	194	VAL	0	-0.072	-0.051	23.659	0.004	0.004	0.000	0.000	0.000	0.000
131	A	195	TYR	0	0.022	0.046	22.280	0.013	0.013	0.000	0.000	0.000	0.000
132	A	196	LYS	1	0.900	0.954	22.184	-0.121	-0.121	0.000	0.000	0.000	0.000
133	A	197	PRO	0	-0.028	-0.040	22.487	0.002	0.002	0.000	0.000	0.000	0.000
134	A	198	GLY	0	0.008	-0.005	21.483	0.012	0.012	0.000	0.000	0.000	0.000
135	A	199	ASP	-1	-0.840	-0.893	18.468	0.137	0.137	0.000	0.000	0.000	0.000
136	A	200	ILE	0	0.032	0.023	13.567	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	201	ILE	0	-0.063	-0.039	16.910	0.027	0.027	0.000	0.000	0.000	0.000
138	A	202	TRP	0	0.031	0.024	10.783	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	203	ILE	0	-0.018	-0.015	17.312	0.024	0.024	0.000	0.000	0.000	0.000
140	A	204	HIS	0	0.027	0.019	15.243	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	205	ASP	-1	-0.793	-0.918	20.653	-0.055	-0.055	0.000	0.000	0.000	0.000
142	A	206	TYR	0	-0.024	-0.046	23.723	0.005	0.005	0.000	0.000	0.000	0.000
143	A	207	TYR	0	-0.072	-0.074	26.817	0.007	0.007	0.000	0.000	0.000	0.000
144	A	208	LEU	0	-0.021	-0.005	23.541	0.006	0.006	0.000	0.000	0.000	0.000
145	A	209	LEU	0	-0.011	0.003	26.483	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	210	LEU	0	-0.020	-0.017	28.312	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	211	LEU	0	-0.013	0.005	24.704	0.001	0.001	0.000	0.000	0.000	0.000
148	A	212	PRO	0	0.039	0.025	24.436	0.005	0.005	0.000	0.000	0.000	0.000
149	A	213	GLN	0	0.065	0.054	26.457	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	214	LEU	0	-0.030	-0.012	29.973	0.004	0.004	0.000	0.000	0.000	0.000
151	A	215	LEU	0	-0.011	-0.010	24.069	0.006	0.006	0.000	0.000	0.000	0.000
152	A	216	ARG	1	0.838	0.917	24.108	0.048	0.048	0.000	0.000	0.000	0.000
153	A	217	MET	0	-0.055	-0.028	28.768	0.000	0.000	0.000	0.000	0.000	0.000
154	A	218	GLU	-1	-0.888	-0.917	30.097	0.023	0.023	0.000	0.000	0.000	0.000
155	A	219	PHE	0	-0.070	-0.057	25.691	0.007	0.007	0.000	0.000	0.000	0.000
156	A	220	PRO	0	0.036	0.032	28.791	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	221	ASN	0	-0.039	-0.027	25.286	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	222	ALA	0	0.001	0.018	23.078	0.007	0.007	0.000	0.000	0.000	0.000
159	A	223	TYR	0	0.051	0.023	18.630	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	224	ILE	0	-0.040	-0.027	19.646	0.015	0.015	0.000	0.000	0.000	0.000
161	A	225	GLY	0	0.054	0.033	17.923	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	226	PHE	0	-0.053	-0.041	18.992	0.018	0.018	0.000	0.000	0.000	0.000
163	A	227	PHE	0	0.007	0.022	16.111	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	228	LEU	0	-0.026	-0.005	19.247	0.024	0.024	0.000	0.000	0.000	0.000
165	A	229	HIS	0	-0.025	-0.022	16.569	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	230	VAL	0	-0.086	-0.052	21.183	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	231	PRO	0	-0.035	-0.020	24.535	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	232	PHE	0	0.079	0.029	26.581	0.006	0.006	0.000	0.000	0.000	0.000
169	A	233	PRO	0	-0.028	0.003	28.342	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	234	SER	0	0.060	0.016	31.993	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	235	SER	0	0.078	0.000	34.113	0.003	0.003	0.000	0.000	0.000	0.000
172	A	236	GLU	-1	-0.872	-0.903	36.345	-0.044	-0.044	0.000	0.000	0.000	0.000
173	A	237	TYR	0	0.045	0.022	36.222	0.003	0.003	0.000	0.000	0.000	0.000
174	A	238	PHE	0	0.014	0.005	32.490	0.003	0.003	0.000	0.000	0.000	0.000
175	A	239	ARG	1	0.846	0.890	36.324	0.045	0.045	0.000	0.000	0.000	0.000
176	A	240	CYS	0	-0.042	0.000	39.695	0.003	0.003	0.000	0.000	0.000	0.000
177	A	241	LEU	0	0.000	0.021	35.105	0.003	0.003	0.000	0.000	0.000	0.000
178	A	242	SER	0	0.039	-0.002	39.548	0.000	0.000	0.000	0.000	0.000	0.000
179	A	243	LYS	1	0.888	0.955	38.002	0.017	0.017	0.000	0.000	0.000	0.000
180	A	244	ARG	1	0.925	0.974	36.493	0.031	0.031	0.000	0.000	0.000	0.000
181	A	245	SER	0	0.048	0.012	35.654	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	246	GLN	0	0.041	0.019	35.725	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	247	LEU	0	-0.048	-0.015	32.503	0.000	0.000	0.000	0.000	0.000	0.000
184	A	248	LEU	0	0.003	-0.011	30.831	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	249	ASP	-1	-0.862	-0.938	31.031	-0.033	-0.033	0.000	0.000	0.000	0.000
186	A	250	GLY	0	0.013	0.017	30.908	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	251	MET	0	-0.046	-0.024	26.962	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	252	LEU	0	-0.046	-0.031	26.510	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	253	GLY	0	0.022	0.030	27.547	0.000	0.000	0.000	0.000	0.000	0.000
190	A	254	ALA	0	-0.039	-0.016	21.945	0.003	0.003	0.000	0.000	0.000	0.000
191	A	255	ASP	-1	-0.786	-0.880	20.970	-0.070	-0.070	0.000	0.000	0.000	0.000
192	A	256	LYS	1	0.824	0.907	16.774	0.247	0.247	0.000	0.000	0.000	0.000
193	A	257	ILE	0	-0.012	-0.009	20.214	0.012	0.012	0.000	0.000	0.000	0.000
194	A	258	GLY	0	0.025	0.010	17.965	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	259	PHE	0	-0.042	-0.029	18.974	0.026	0.026	0.000	0.000	0.000	0.000
196	A	260	GLN	0	0.077	0.038	17.939	-0.042	-0.042	0.000	0.000	0.000	0.000
197	A	261	SER	0	-0.013	-0.020	19.720	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	262	ASP	-1	-0.750	-0.864	22.241	-0.126	-0.126	0.000	0.000	0.000	0.000
199	A	263	SER	0	-0.035	-0.018	24.163	0.009	0.009	0.000	0.000	0.000	0.000
200	A	264	PHE	0	-0.009	-0.016	23.456	0.009	0.009	0.000	0.000	0.000	0.000
201	A	265	GLN	0	0.130	0.093	22.119	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	266	ARG	1	0.896	0.932	25.316	0.115	0.115	0.000	0.000	0.000	0.000
203	A	267	HIS	0	-0.088	-0.049	28.665	0.009	0.009	0.000	0.000	0.000	0.000
204	A	268	PHE	0	0.090	0.041	26.995	0.007	0.007	0.000	0.000	0.000	0.000
205	A	269	ILE	0	0.047	0.035	26.456	0.007	0.007	0.000	0.000	0.000	0.000
206	A	270	SER	0	-0.050	-0.032	30.001	0.007	0.007	0.000	0.000	0.000	0.000
207	A	271	CYS	0	-0.086	-0.036	32.113	0.007	0.007	0.000	0.000	0.000	0.000
208	A	272	CYS	0	-0.027	-0.009	30.403	0.005	0.005	0.000	0.000	0.000	0.000
209	A	273	ALA	0	0.027	0.024	33.198	0.003	0.003	0.000	0.000	0.000	0.000
210	A	274	ARG	1	0.849	0.928	35.695	0.060	0.060	0.000	0.000	0.000	0.000
211	A	275	VAL	0	-0.077	-0.042	36.586	0.004	0.004	0.000	0.000	0.000	0.000
212	A	276	LEU	0	-0.042	-0.020	34.183	0.004	0.004	0.000	0.000	0.000	0.000
213	A	277	GLY	0	0.020	0.012	37.696	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	278	CYS	0	-0.070	-0.023	33.452	0.001	0.001	0.000	0.000	0.000	0.000
215	A	279	GLU	-1	-0.876	-0.919	34.998	-0.057	-0.057	0.000	0.000	0.000	0.000
216	A	280	VAL	0	-0.028	-0.015	31.095	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	281	ASN	0	0.006	-0.008	28.321	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	282	ARG	1	0.791	0.851	23.851	0.148	0.148	0.000	0.000	0.000	0.000
219	A	283	ASP	-1	-0.759	-0.849	23.096	-0.164	-0.164	0.000	0.000	0.000	0.000
220	A	284	SER	0	-0.012	0.003	24.328	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	285	VAL	0	-0.018	-0.005	26.812	0.008	0.008	0.000	0.000	0.000	0.000
222	A	286	SER	0	-0.046	-0.033	28.721	0.000	0.000	0.000	0.000	0.000	0.000
223	A	287	ALA	0	0.034	-0.002	31.115	0.005	0.005	0.000	0.000	0.000	0.000
224	A	288	TYR	0	-0.012	-0.017	30.977	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	289	GLY	0	-0.010	0.009	34.462	0.003	0.003	0.000	0.000	0.000	0.000
226	A	290	THR	0	-0.018	-0.007	28.249	0.001	0.001	0.000	0.000	0.000	0.000
227	A	291	THR	0	0.005	0.005	25.957	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	292	ILE	0	0.035	0.034	24.423	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	293	SER	0	-0.002	0.019	20.802	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	294	VAL	0	-0.040	-0.031	21.765	0.001	0.001	0.000	0.000	0.000	0.000
231	A	295	GLU	-1	-0.776	-0.879	15.574	-0.320	-0.320	0.000	0.000	0.000	0.000
232	A	296	THR	0	-0.046	-0.039	18.871	0.023	0.023	0.000	0.000	0.000	0.000
233	A	297	LEU	0	0.013	0.001	11.202	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	298	PRO	0	-0.003	0.013	15.177	0.011	0.011	0.000	0.000	0.000	0.000
235	A	299	ILE	0	-0.036	-0.007	13.111	-0.039	-0.039	0.000	0.000	0.000	0.000
236	A	300	GLY	0	0.031	0.021	11.989	0.021	0.021	0.000	0.000	0.000	0.000
237	A	301	ILE	0	-0.014	-0.025	12.867	0.027	0.027	0.000	0.000	0.000	0.000
238	A	302	ASP	-1	-0.813	-0.905	10.759	-0.145	-0.145	0.000	0.000	0.000	0.000
239	A	303	THR	0	0.021	-0.018	11.078	0.046	0.046	0.000	0.000	0.000	0.000
240	A	304	GLU	-1	-0.869	-0.926	8.241	-0.062	-0.062	0.000	0.000	0.000	0.000
241	A	305	LYS	1	0.892	0.935	12.522	-0.021	-0.021	0.000	0.000	0.000	0.000
242	A	306	ILE	0	-0.023	-0.016	14.379	0.014	0.014	0.000	0.000	0.000	0.000
243	A	307	GLU	-1	-0.745	-0.841	15.884	-0.104	-0.104	0.000	0.000	0.000	0.000
244	A	308	HIS	0	-0.033	-0.027	16.271	0.019	0.019	0.000	0.000	0.000	0.000
245	A	309	ASP	-1	-0.828	-0.910	18.027	0.037	0.037	0.000	0.000	0.000	0.000
246	A	310	ALA	0	-0.030	-0.004	20.234	0.003	0.003	0.000	0.000	0.000	0.000
247	A	311	PHE	0	-0.040	-0.042	20.270	0.002	0.002	0.000	0.000	0.000	0.000
248	A	312	SER	0	-0.025	0.020	20.988	0.003	0.003	0.000	0.000	0.000	0.000
249	A	313	SER	0	-0.047	-0.045	22.914	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	314	GLU	-1	-0.897	-0.939	23.882	0.041	0.041	0.000	0.000	0.000	0.000
251	A	315	LEU	0	-0.057	-0.016	21.047	0.001	0.001	0.000	0.000	0.000	0.000
252	A	316	GLY	0	0.075	0.048	25.606	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	317	VAL	0	-0.061	-0.030	24.676	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	318	GLU	-1	-0.814	-0.901	27.841	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	319	GLU	-1	-0.912	-0.949	29.822	0.011	0.011	0.000	0.000	0.000	0.000
256	A	320	LYS	1	0.905	0.945	29.559	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	321	VAL	0	0.011	0.014	28.623	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	322	GLN	0	0.001	-0.016	31.983	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	323	ALA	0	-0.010	0.000	34.966	0.000	0.000	0.000	0.000	0.000	0.000
260	A	324	LEU	0	0.000	-0.005	32.606	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	325	LYS	1	0.947	0.975	32.429	0.027	0.027	0.000	0.000	0.000	0.000
262	A	326	GLN	0	-0.056	-0.011	36.959	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	327	VAL	0	-0.022	-0.006	39.491	0.000	0.000	0.000	0.000	0.000	0.000
264	A	328	TYR	0	-0.014	-0.010	37.572	0.000	0.000	0.000	0.000	0.000	0.000
265	A	329	LYS	1	0.930	0.959	40.245	0.011	0.011	0.000	0.000	0.000	0.000
266	A	330	GLY	0	-0.046	-0.023	41.853	0.001	0.001	0.000	0.000	0.000	0.000
267	A	331	LYS	1	0.824	0.909	41.259	0.018	0.018	0.000	0.000	0.000	0.000
268	A	332	LYS	1	0.855	0.926	36.546	0.034	0.034	0.000	0.000	0.000	0.000
269	A	333	LEU	0	0.007	-0.003	34.496	0.001	0.001	0.000	0.000	0.000	0.000
270	A	334	ILE	0	-0.006	0.006	33.714	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	335	VAL	0	0.005	0.012	29.933	0.003	0.003	0.000	0.000	0.000	0.000
272	A	336	GLY	0	0.002	0.004	29.404	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	337	ARG	1	0.907	0.967	22.988	0.044	0.044	0.000	0.000	0.000	0.000
274	A	338	ASP	-1	-0.848	-0.896	27.907	-0.057	-0.057	0.000	0.000	0.000	0.000
275	A	339	ARG	1	0.948	0.964	26.934	0.035	0.035	0.000	0.000	0.000	0.000
276	A	340	LEU	0	0.006	0.010	31.293	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	341	ASP	-1	-0.878	-0.962	32.488	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	342	LYS	1	0.829	0.901	34.982	0.028	0.028	0.000	0.000	0.000	0.000
279	A	343	VAL	0	-0.019	-0.002	30.395	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	344	ARG	1	0.890	0.931	24.470	0.066	0.066	0.000	0.000	0.000	0.000
281	A	345	GLY	0	0.056	0.055	31.428	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	346	VAL	0	0.045	0.025	33.770	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	347	ILE	0	-0.035	-0.015	35.758	0.001	0.001	0.000	0.000	0.000	0.000
284	A	348	GLN	0	0.061	0.034	36.524	0.000	0.000	0.000	0.000	0.000	0.000
285	A	349	LYS	1	0.820	0.919	31.414	0.049	0.049	0.000	0.000	0.000	0.000
286	A	350	LEU	0	-0.026	-0.013	36.961	0.001	0.001	0.000	0.000	0.000	0.000
287	A	351	GLU	-1	-0.837	-0.929	40.142	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	352	GLY	0	0.024	0.003	39.750	0.001	0.001	0.000	0.000	0.000	0.000
289	A	353	PHE	0	0.006	-0.002	39.265	0.000	0.000	0.000	0.000	0.000	0.000
290	A	354	GLU	-1	-0.832	-0.908	41.023	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	355	ILE	0	-0.009	-0.012	43.896	0.001	0.001	0.000	0.000	0.000	0.000
292	A	356	PHE	0	0.000	-0.009	41.554	0.001	0.001	0.000	0.000	0.000	0.000
293	A	357	LEU	0	0.012	0.009	43.725	0.001	0.001	0.000	0.000	0.000	0.000
294	A	358	ASP	-1	-0.808	-0.859	46.018	-0.022	-0.022	0.000	0.000	0.000	0.000
295	A	359	MET	0	-0.088	-0.035	45.876	0.000	0.000	0.000	0.000	0.000	0.000
296	A	360	TYR	0	0.015	0.014	43.771	0.000	0.000	0.000	0.000	0.000	0.000
297	A	361	PRO	0	-0.016	-0.029	47.514	0.000	0.000	0.000	0.000	0.000	0.000
298	A	362	GLU	-1	-0.931	-0.960	45.868	-0.029	-0.029	0.000	0.000	0.000	0.000
299	A	363	TRP	0	0.040	0.007	40.784	0.001	0.001	0.000	0.000	0.000	0.000
300	A	364	ARG	1	0.860	0.937	44.984	0.023	0.023	0.000	0.000	0.000	0.000
301	A	365	GLU	-1	-0.931	-0.967	47.574	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	366	THR	0	-0.010	-0.010	43.868	0.000	0.000	0.000	0.000	0.000	0.000
303	A	367	VAL	0	-0.004	0.018	39.296	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	368	VAL	0	-0.039	-0.021	39.089	0.002	0.002	0.000	0.000	0.000	0.000
305	A	369	LEU	0	-0.034	-0.003	36.331	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	370	ILE	0	0.006	-0.005	34.473	0.003	0.003	0.000	0.000	0.000	0.000
307	A	371	GLN	0	-0.024	-0.025	31.895	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	372	VAL	0	0.021	0.012	30.607	0.003	0.003	0.000	0.000	0.000	0.000
309	A	373	SER	0	-0.015	-0.046	31.834	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	374	SER	0	-0.040	-0.020	30.017	0.003	0.003	0.000	0.000	0.000	0.000
311	A	375	PRO	0	0.041	0.018	32.287	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	376	GLY	0	0.011	0.010	33.311	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	377	TYR	0	-0.074	-0.052	29.997	0.004	0.004	0.000	0.000	0.000	0.000
314	A	378	SER	0	0.076	0.014	36.079	0.002	0.002	0.000	0.000	0.000	0.000
315	A	379	HIS	0	0.054	0.049	38.927	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	380	SER	0	0.049	0.023	37.441	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	381	ALA	0	0.052	0.040	39.528	0.000	0.000	0.000	0.000	0.000	0.000
318	A	382	ASN	0	0.032	0.011	42.603	0.001	0.001	0.000	0.000	0.000	0.000
319	A	383	VAL	0	-0.016	-0.003	37.652	0.000	0.000	0.000	0.000	0.000	0.000
320	A	384	GLU	-1	-0.863	-0.927	40.252	-0.014	-0.014	0.000	0.000	0.000	0.000
321	A	385	THR	0	-0.023	-0.017	41.361	0.001	0.001	0.000	0.000	0.000	0.000
322	A	386	ARG	1	0.930	0.965	43.284	0.028	0.028	0.000	0.000	0.000	0.000
323	A	387	VAL	0	-0.007	-0.003	38.621	0.000	0.000	0.000	0.000	0.000	0.000
324	A	388	THR	0	0.029	0.003	41.879	0.000	0.000	0.000	0.000	0.000	0.000
325	A	389	GLU	-1	-0.903	-0.923	44.103	-0.020	-0.020	0.000	0.000	0.000	0.000
326	A	390	ILE	0	0.013	0.001	42.894	0.000	0.000	0.000	0.000	0.000	0.000
327	A	391	ILE	0	-0.007	0.003	40.115	0.000	0.000	0.000	0.000	0.000	0.000
328	A	392	SER	0	-0.044	-0.035	44.372	0.001	0.001	0.000	0.000	0.000	0.000
329	A	393	ARG	1	0.776	0.871	47.224	0.023	0.023	0.000	0.000	0.000	0.000
330	A	394	ILE	0	0.015	0.007	43.217	0.000	0.000	0.000	0.000	0.000	0.000
331	A	395	ASN	0	-0.013	-0.021	44.182	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	396	SER	0	-0.029	-0.003	47.870	0.001	0.001	0.000	0.000	0.000	0.000
333	A	397	LYS	1	0.756	0.879	50.252	0.023	0.023	0.000	0.000	0.000	0.000
334	A	398	TYR	0	-0.034	-0.065	47.749	0.000	0.000	0.000	0.000	0.000	0.000
335	A	399	GLY	0	-0.014	0.003	48.854	0.000	0.000	0.000	0.000	0.000	0.000
336	A	400	ASN	0	-0.035	-0.031	49.582	0.001	0.001	0.000	0.000	0.000	0.000
337	A	401	LEU	0	-0.004	-0.006	50.428	0.000	0.000	0.000	0.000	0.000	0.000
338	A	402	ASN	0	-0.025	-0.007	49.751	0.001	0.001	0.000	0.000	0.000	0.000
339	A	403	HIS	0	0.029	0.039	43.898	0.000	0.000	0.000	0.000	0.000	0.000
340	A	404	THR	0	0.012	0.004	44.060	0.001	0.001	0.000	0.000	0.000	0.000
341	A	405	PRO	0	-0.001	0.014	43.319	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	406	VAL	0	0.012	0.014	39.582	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	407	LEU	0	0.000	0.009	38.791	0.002	0.002	0.000	0.000	0.000	0.000
344	A	408	HIS	0	0.034	0.028	37.189	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	409	TYR	0	0.020	0.008	35.337	0.003	0.003	0.000	0.000	0.000	0.000
346	A	410	GLN	0	0.008	-0.010	35.436	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	411	MET	0	-0.019	0.006	35.227	0.000	0.000	0.000	0.000	0.000	0.000
348	A	412	ARG	1	0.888	0.937	30.086	-0.014	-0.014	0.000	0.000	0.000	0.000
349	A	413	VAL	0	0.022	0.021	29.054	0.002	0.002	0.000	0.000	0.000	0.000
350	A	414	ALA	0	-0.003	0.003	28.472	0.001	0.001	0.000	0.000	0.000	0.000
351	A	415	LYS	1	0.853	0.905	23.011	-0.042	-0.042	0.000	0.000	0.000	0.000
352	A	416	GLU	-1	-0.760	-0.903	25.032	0.008	0.008	0.000	0.000	0.000	0.000
353	A	417	GLU	-1	-0.871	-0.933	26.438	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	418	TYR	0	-0.098	-0.071	22.825	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	419	LEU	0	0.059	0.018	21.236	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	420	ALA	0	0.002	0.007	25.284	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	421	LEU	0	-0.020	-0.018	28.528	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	422	LEU	0	-0.020	-0.010	23.422	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	423	ARG	1	0.849	0.907	24.577	0.023	0.023	0.000	0.000	0.000	0.000
360	A	424	VAL	0	-0.108	-0.048	27.414	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	425	ALA	0	-0.022	0.014	29.200	0.001	0.001	0.000	0.000	0.000	0.000
362	A	426	ASP	-1	-0.794	-0.867	30.586	-0.039	-0.039	0.000	0.000	0.000	0.000
363	A	427	LEU	0	-0.031	-0.028	31.416	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	428	ALA	0	0.017	0.036	27.684	0.003	0.003	0.000	0.000	0.000	0.000
365	A	429	LEU	0	0.013	0.000	29.624	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	430	ILE	0	-0.032	-0.015	26.019	0.003	0.003	0.000	0.000	0.000	0.000
367	A	431	THR	0	0.023	-0.030	29.433	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	432	SER	0	-0.057	-0.049	27.545	0.005	0.005	0.000	0.000	0.000	0.000
369	A	433	VAL	0	0.006	0.016	30.519	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	434	ARG	1	0.841	0.910	29.703	0.070	0.070	0.000	0.000	0.000	0.000
371	A	435	ASP	-1	-0.810	-0.870	25.619	-0.083	-0.083	0.000	0.000	0.000	0.000
372	A	436	GLY	0	0.029	0.023	22.900	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	437	MET	0	0.040	0.008	18.136	-0.012	-0.012	0.000	0.000	0.000	0.000
374	A	438	ASN	0	-0.028	0.000	21.472	0.012	0.012	0.000	0.000	0.000	0.000
375	A	439	THR	0	0.056	0.013	18.012	-0.012	-0.012	0.000	0.000	0.000	0.000
376	A	440	THR	0	0.002	0.004	20.187	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	441	SER	0	-0.008	-0.006	22.107	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	442	LEU	0	0.031	0.018	16.162	0.001	0.001	0.000	0.000	0.000	0.000
379	A	443	GLU	-1	-0.812	-0.903	18.945	-0.070	-0.070	0.000	0.000	0.000	0.000
380	A	444	PHE	0	0.034	0.012	19.846	0.007	0.007	0.000	0.000	0.000	0.000
381	A	445	VAL	0	0.013	0.006	19.459	0.003	0.003	0.000	0.000	0.000	0.000
382	A	446	ILE	0	-0.042	0.000	15.151	0.001	0.001	0.000	0.000	0.000	0.000
383	A	447	CYS	0	-0.092	-0.056	19.323	0.012	0.012	0.000	0.000	0.000	0.000
384	A	448	GLN	0	0.031	0.022	22.531	0.011	0.011	0.000	0.000	0.000	0.000
385	A	449	LYS	1	0.877	0.962	17.479	0.109	0.109	0.000	0.000	0.000	0.000
386	A	450	TYR	0	-0.033	-0.023	20.298	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	451	ASN	0	-0.104	-0.062	25.388	0.008	0.008	0.000	0.000	0.000	0.000
388	A	452	ASN	0	-0.047	-0.034	26.162	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	453	SER	0	-0.035	-0.045	27.587	0.003	0.003	0.000	0.000	0.000	0.000
390	A	454	PRO	0	-0.001	0.011	27.599	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	455	LEU	0	0.001	-0.003	23.889	0.003	0.003	0.000	0.000	0.000	0.000
392	A	456	ILE	0	-0.019	0.001	27.925	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	457	LEU	0	-0.019	-0.016	24.078	0.002	0.002	0.000	0.000	0.000	0.000
394	A	458	SER	0	-0.001	0.003	28.525	0.002	0.002	0.000	0.000	0.000	0.000
395	A	459	GLU	-1	-0.860	-0.949	28.451	-0.078	-0.078	0.000	0.000	0.000	0.000
396	A	460	PHE	0	-0.053	-0.030	29.189	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	461	THR	0	-0.103	-0.064	25.413	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	462	GLY	0	0.064	0.027	23.095	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	463	THR	0	0.030	-0.007	19.974	-0.013	-0.013	0.000	0.000	0.000	0.000
400	A	464	ALA	0	0.020	0.026	21.893	-0.010	-0.010	0.000	0.000	0.000	0.000
401	A	465	THR	0	-0.047	-0.020	21.016	0.001	0.001	0.000	0.000	0.000	0.000
402	A	466	VAL	0	-0.035	-0.018	16.803	-0.010	-0.010	0.000	0.000	0.000	0.000
403	A	467	LEU	0	-0.010	0.001	18.638	-0.010	-0.010	0.000	0.000	0.000	0.000
404	A	468	LYS	1	0.978	0.973	21.495	0.173	0.173	0.000	0.000	0.000	0.000
405	A	469	ASP	-1	-0.864	-0.918	23.580	-0.129	-0.129	0.000	0.000	0.000	0.000
406	A	470	ALA	0	-0.019	0.013	24.589	0.008	0.008	0.000	0.000	0.000	0.000
407	A	471	ILE	0	0.048	0.018	26.349	0.002	0.002	0.000	0.000	0.000	0.000
408	A	472	MET	0	-0.032	-0.001	25.735	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	473	VAL	0	-0.004	0.000	31.009	0.005	0.005	0.000	0.000	0.000	0.000
410	A	474	ASN	0	0.088	0.040	33.125	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	475	PRO	0	-0.011	-0.009	33.464	0.003	0.003	0.000	0.000	0.000	0.000
412	A	476	TRP	0	-0.048	-0.035	36.007	0.005	0.005	0.000	0.000	0.000	0.000
413	A	477	ASP	-1	-0.874	-0.924	38.852	-0.042	-0.042	0.000	0.000	0.000	0.000
414	A	478	SER	0	0.049	0.014	39.913	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	479	VAL	0	0.004	-0.002	41.603	0.000	0.000	0.000	0.000	0.000	0.000
416	A	480	GLY	0	0.026	0.015	40.254	0.000	0.000	0.000	0.000	0.000	0.000
417	A	481	VAL	0	-0.004	0.005	36.289	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	482	ALA	0	-0.015	0.003	38.333	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	483	LYS	1	0.937	0.968	40.653	0.038	0.038	0.000	0.000	0.000	0.000
420	A	484	THR	0	0.010	-0.004	34.524	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	485	ILE	0	-0.017	-0.009	36.235	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	486	ASN	0	-0.034	-0.021	37.496	0.002	0.002	0.000	0.000	0.000	0.000
423	A	487	ASP	-1	-0.886	-0.947	37.811	-0.047	-0.047	0.000	0.000	0.000	0.000
424	A	488	ALA	0	-0.043	-0.026	33.504	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	489	LEU	0	-0.062	-0.038	35.084	0.000	0.000	0.000	0.000	0.000	0.000
426	A	490	MET	0	-0.050	-0.011	37.276	0.002	0.002	0.000	0.000	0.000	0.000
427	A	491	LEU	0	-0.037	0.011	32.378	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	492	SER	0	-0.046	-0.055	36.215	0.002	0.002	0.000	0.000	0.000	0.000
429	A	493	THR	0	0.016	-0.021	33.154	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	494	LYS	1	0.983	0.981	31.698	0.061	0.061	0.000	0.000	0.000	0.000
431	A	495	GLU	-1	-0.807	-0.841	30.980	-0.063	-0.063	0.000	0.000	0.000	0.000
432	A	496	LYS	1	0.947	0.992	29.991	0.047	0.047	0.000	0.000	0.000	0.000
433	A	497	VAL	0	-0.003	-0.001	27.115	-0.005	-0.005	0.000	0.000	0.000	0.000
434	A	498	SER	0	-0.066	-0.045	26.251	-0.007	-0.007	0.000	0.000	0.000	0.000
435	A	499	LEU	0	-0.016	-0.004	25.421	-0.010	-0.010	0.000	0.000	0.000	0.000
436	A	500	GLU	-1	-0.823	-0.935	23.441	-0.114	-0.114	0.000	0.000	0.000	0.000
437	A	501	SER	0	-0.039	-0.005	21.804	-0.007	-0.007	0.000	0.000	0.000	0.000
438	A	502	LYS	1	0.864	0.919	20.566	0.108	0.108	0.000	0.000	0.000	0.000
439	A	503	LEU	0	-0.023	-0.021	19.922	-0.021	-0.021	0.000	0.000	0.000	0.000
440	A	504	TYR	0	0.024	-0.009	16.337	-0.021	-0.021	0.000	0.000	0.000	0.000
441	A	505	GLU	-1	-0.869	-0.944	15.790	-0.192	-0.192	0.000	0.000	0.000	0.000
442	A	506	LYS	1	0.867	0.946	14.929	0.212	0.212	0.000	0.000	0.000	0.000
443	A	507	VAL	0	-0.038	-0.032	14.748	-0.030	-0.030	0.000	0.000	0.000	0.000
444	A	508	LEU	0	-0.042	-0.022	12.285	-0.034	-0.034	0.000	0.000	0.000	0.000
445	A	509	SER	0	-0.097	-0.045	10.561	-0.056	-0.056	0.000	0.000	0.000	0.000
446	A	510	ASN	0	-0.088	-0.035	9.732	-0.158	-0.158	0.000	0.000	0.000	0.000
447	A	511	THR	0	0.053	0.035	6.081	0.014	0.014	0.000	0.000	0.000	0.000
448	A	512	VAL	0	-0.032	-0.019	8.588	-0.057	-0.057	0.000	0.000	0.000	0.000
449	A	513	GLN	0	0.023	-0.005	4.253	-0.211	-0.109	-0.001	-0.009	-0.092	0.000
450	A	514	ASN	0	0.017	0.010	4.147	-0.788	-0.678	-0.001	-0.022	-0.086	0.000
451	A	515	TRP	0	0.012	0.012	5.042	0.000	0.003	-0.001	-0.001	0.000	0.000
452	A	516	THR	0	-0.059	-0.037	7.161	0.043	0.043	0.000	0.000	0.000	0.000
453	A	517	SER	0	-0.033	-0.018	3.859	0.582	0.814	0.000	-0.086	-0.147	0.000
454	A	518	THR	0	0.021	-0.009	6.234	0.155	0.155	0.000	0.000	0.000	0.000
455	A	519	PHE	0	0.061	0.025	8.376	0.161	0.161	0.000	0.000	0.000	0.000
456	A	520	ILE	0	-0.028	-0.010	8.587	0.120	0.120	0.000	0.000	0.000	0.000
457	A	521	CYS	0	-0.046	-0.025	8.486	0.001	0.001	0.000	0.000	0.000	0.000
458	A	522	ASP	-1	-0.849	-0.927	10.938	-0.388	-0.388	0.000	0.000	0.000	0.000
459	A	523	ILE	0	-0.105	-0.057	13.931	0.073	0.073	0.000	0.000	0.000	0.000
460	A	524	LEU	0	-0.030	-0.021	11.882	0.045	0.045	0.000	0.000	0.000	0.000
461	A	525	SER	0	-0.044	-0.003	14.364	0.044	0.044	0.000	0.000	0.000	0.000
462	A	526	HIS	0	-0.013	-0.013	16.179	0.015	0.015	0.000	0.000	0.000	0.000
463	A	527	SER	0	-0.040	-0.001	18.876	0.021	0.021	0.000	0.000	0.000	0.000
464	A	528	ILE	0	-0.080	-0.039	17.489	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)