FMO DATABASE

FMODB ID: JLVV9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9221670.184472
FMO2-HF: Nuclear repulsion	9036537.034748
FMO2-HF: Total energy	-185133.149724
FMO2-MP2: Total energy	-185675.751172

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.
0.463	2.533	0.349	-0.762	-1.659	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 : -0.012

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	0.036	0.008	3.798	0.549	1.581	-0.012	-0.384	-0.636	0.002
4	A	5	GLN	0	-0.012	0.005	6.154	0.241	0.241	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.047	-0.018	8.582	-0.177	-0.177	0.000	0.000	0.000	0.000
6	A	33	ILE	0	0.020	0.007	10.180	-0.024	-0.024	0.000	0.000	0.000	0.000
7	A	34	LEU	0	-0.001	0.001	14.480	0.021	0.021	0.000	0.000	0.000	0.000
8	A	35	ASN	0	0.072	0.049	14.021	-0.060	-0.060	0.000	0.000	0.000	0.000
9	A	36	VAL	0	-0.030	-0.017	16.795	0.011	0.011	0.000	0.000	0.000	0.000
10	A	37	MET	0	0.048	0.012	16.523	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	38	THR	0	0.023	0.031	21.665	0.005	0.005	0.000	0.000	0.000	0.000
12	A	39	SER	0	-0.045	-0.057	23.754	0.000	0.000	0.000	0.000	0.000	0.000
13	A	40	LEU	0	0.030	0.018	22.606	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	41	PRO	0	0.000	0.011	18.898	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	42	LEU	0	-0.004	-0.003	21.797	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	43	GLN	0	-0.063	-0.026	24.918	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	44	ILE	0	0.044	0.022	28.618	0.005	0.005	0.000	0.000	0.000	0.000
18	A	45	ILE	0	0.007	0.022	30.722	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	59	VAL	0	0.043	0.004	27.123	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	60	GLU	-1	-0.903	-0.930	22.903	0.061	0.061	0.000	0.000	0.000	0.000
21	A	61	THR	0	-0.025	-0.014	24.100	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	62	VAL	0	0.011	-0.023	23.551	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	63	ARG	1	0.977	0.980	24.504	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	64	GLY	0	-0.072	0.021	23.332	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	65	ASN	0	-0.036	-0.041	19.786	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	66	SER	0	0.064	0.033	18.204	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	67	ALA	0	0.079	0.098	15.094	0.011	0.011	0.000	0.000	0.000	0.000
28	A	68	LEU	0	0.050	0.020	13.934	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	69	TYR	0	-0.070	-0.050	14.547	0.015	0.015	0.000	0.000	0.000	0.000
30	A	70	SER	0	0.003	-0.045	12.202	0.041	0.041	0.000	0.000	0.000	0.000
31	A	71	SER	0	0.011	0.013	10.043	0.046	0.046	0.000	0.000	0.000	0.000
32	A	72	GLN	0	0.003	-0.010	10.375	0.053	0.053	0.000	0.000	0.000	0.000
33	A	73	HIS	0	-0.011	-0.011	11.927	0.050	0.050	0.000	0.000	0.000	0.000
34	A	74	PHE	0	0.025	0.011	2.368	-0.416	0.187	0.364	-0.273	-0.695	0.001
35	A	75	LEU	0	-0.027	-0.026	7.709	0.288	0.288	0.000	0.000	0.000	0.000
36	A	76	ALA	0	-0.113	-0.058	9.531	0.101	0.101	0.000	0.000	0.000	0.000
37	A	77	GLU	-1	-0.909	-0.951	9.638	0.474	0.474	0.000	0.000	0.000	0.000
38	A	78	ASN	0	-0.033	0.005	5.537	-0.192	-0.192	0.000	0.000	0.000	0.000
39	A	79	LYS	1	1.015	0.999	8.168	-1.160	-1.160	0.000	0.000	0.000	0.000
40	A	80	GLU	-1	-0.963	-0.983	6.812	1.318	1.318	0.000	0.000	0.000	0.000
41	A	81	TRP	0	-0.038	-0.029	9.763	-0.327	-0.327	0.000	0.000	0.000	0.000
42	A	82	GLU	-1	-0.872	-0.926	10.753	0.820	0.820	0.000	0.000	0.000	0.000
43	A	83	THR	0	-0.035	-0.018	11.508	-0.126	-0.126	0.000	0.000	0.000	0.000
44	A	84	HIS	0	-0.029	0.007	14.094	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	85	LEU	0	-0.025	-0.015	17.452	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	86	ILE	0	0.059	0.026	19.034	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	87	ALA	0	0.011	-0.005	22.144	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	88	TRP	0	0.030	0.054	24.222	0.003	0.003	0.000	0.000	0.000	0.000
49	A	89	THR	0	-0.002	-0.027	26.834	0.000	0.000	0.000	0.000	0.000	0.000
50	A	90	GLY	0	-0.046	-0.027	29.171	0.001	0.001	0.000	0.000	0.000	0.000
51	A	91	GLU	-1	-1.027	-1.027	32.393	0.031	0.031	0.000	0.000	0.000	0.000
52	A	92	LEU	0	0.060	0.033	33.895	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	117	GLU	-1	-0.854	-0.935	41.205	0.034	0.034	0.000	0.000	0.000	0.000
54	A	118	ASP	-1	-0.881	-0.936	38.367	0.042	0.042	0.000	0.000	0.000	0.000
55	A	119	LYS	1	0.908	0.934	36.360	-0.059	-0.059	0.000	0.000	0.000	0.000
56	A	120	SER	0	0.084	0.007	36.381	0.004	0.004	0.000	0.000	0.000	0.000
57	A	121	LYS	1	0.892	0.972	33.832	-0.049	-0.049	0.000	0.000	0.000	0.000
58	A	122	ILE	0	-0.104	-0.078	32.095	0.005	0.005	0.000	0.000	0.000	0.000
59	A	123	GLU	-1	-0.842	-0.909	32.999	0.056	0.056	0.000	0.000	0.000	0.000
60	A	124	LYS	1	0.943	0.972	31.501	-0.049	-0.049	0.000	0.000	0.000	0.000
61	A	125	LYS	1	0.939	0.978	27.319	-0.094	-0.094	0.000	0.000	0.000	0.000
62	A	126	LEU	0	-0.016	0.000	28.285	0.008	0.008	0.000	0.000	0.000	0.000
63	A	127	CYS	0	-0.047	-0.034	28.240	0.006	0.006	0.000	0.000	0.000	0.000
64	A	128	ASP	-1	-0.919	-0.941	24.884	0.086	0.086	0.000	0.000	0.000	0.000
65	A	129	ALA	0	-0.109	-0.037	24.640	0.009	0.009	0.000	0.000	0.000	0.000
66	A	130	SER	0	0.012	0.006	21.707	0.000	0.000	0.000	0.000	0.000	0.000
67	A	131	GLY	0	-0.051	-0.054	18.973	0.009	0.009	0.000	0.000	0.000	0.000
68	A	132	THR	0	0.099	0.100	15.200	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	133	PRO	0	-0.043	-0.022	17.630	0.005	0.005	0.000	0.000	0.000	0.000
70	A	134	ASN	0	0.020	-0.005	19.972	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	135	ILE	0	0.035	0.033	19.495	0.001	0.001	0.000	0.000	0.000	0.000
72	A	136	HIS	1	0.783	0.864	21.536	-0.158	-0.158	0.000	0.000	0.000	0.000
73	A	137	PRO	0	0.012	0.035	24.064	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	138	VAL	0	-0.008	-0.019	26.528	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	139	TRP	0	0.001	-0.014	29.498	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	140	LEU	0	-0.037	-0.013	32.612	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	141	LEU	0	0.061	0.011	35.630	0.000	0.000	0.000	0.000	0.000	0.000
78	A	142	ARG	1	0.816	0.899	38.820	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	143	ARG	0	0.168	0.116	40.174	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	144	ASP	-1	-0.906	-0.962	41.952	0.002	0.002	0.000	0.000	0.000	0.000
81	A	145	GLN	0	0.109	0.048	36.488	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	146	GLY	0	-0.068	-0.027	36.575	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	147	ARG	1	0.902	0.927	36.962	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	148	TRP	0	0.002	-0.004	33.503	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	149	ARG	1	0.903	0.962	28.939	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	150	LYS	1	0.902	0.979	34.093	0.000	0.000	0.000	0.000	0.000	0.000
87	A	151	TYR	0	0.041	0.022	34.750	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	152	ALA	0	0.032	0.008	31.082	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	153	GLU	-1	-0.805	-0.857	30.742	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	154	ASN	0	-0.033	-0.015	34.301	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	155	VAL	0	0.008	0.016	36.708	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	156	LEU	0	0.001	-0.003	31.547	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	157	TRP	0	0.056	0.045	28.103	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	158	PRO	0	-0.004	0.006	32.565	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	159	VAL	0	0.072	0.047	34.673	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	160	PHE	0	0.011	-0.007	28.520	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	161	HIS	1	0.798	0.883	28.343	0.048	0.048	0.000	0.000	0.000	0.000
98	A	162	TYR	0	-0.053	0.017	32.538	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	163	ILE	0	-0.016	0.000	35.312	0.002	0.002	0.000	0.000	0.000	0.000
100	A	164	GLN	0	0.004	-0.012	38.083	0.000	0.000	0.000	0.000	0.000	0.000
101	A	165	GLY	0	0.012	-0.003	41.454	0.000	0.000	0.000	0.000	0.000	0.000
102	A	166	GLN	0	-0.008	-0.008	45.131	0.000	0.000	0.000	0.000	0.000	0.000
103	A	167	PRO	0	-0.107	-0.072	43.891	0.001	0.001	0.000	0.000	0.000	0.000
104	A	168	SER	0	0.081	0.063	42.659	0.002	0.002	0.000	0.000	0.000	0.000
105	A	169	ASP	-1	-0.817	-0.921	44.643	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	170	GLY	0	-0.076	-0.021	45.692	0.001	0.001	0.000	0.000	0.000	0.000
107	A	171	LYS	1	1.014	0.991	46.645	0.008	0.008	0.000	0.000	0.000	0.000
108	A	172	ALA	0	-0.007	-0.004	45.522	0.001	0.001	0.000	0.000	0.000	0.000
109	A	173	GLU	-1	-0.915	-0.954	42.770	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	174	THR	0	0.009	-0.012	42.185	0.000	0.000	0.000	0.000	0.000	0.000
111	A	175	ASP	-1	-0.874	-0.929	42.938	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	176	ALA	0	-0.033	-0.021	39.410	0.001	0.001	0.000	0.000	0.000	0.000
113	A	177	TRP	0	0.010	0.001	36.047	0.000	0.000	0.000	0.000	0.000	0.000
114	A	178	HIS	0	0.006	-0.004	38.343	0.001	0.001	0.000	0.000	0.000	0.000
115	A	179	ASP	-1	-0.815	-0.890	37.596	0.003	0.003	0.000	0.000	0.000	0.000
116	A	180	TYR	0	-0.064	-0.103	30.240	0.002	0.002	0.000	0.000	0.000	0.000
117	A	181	VAL	0	0.016	0.017	33.859	0.001	0.001	0.000	0.000	0.000	0.000
118	A	182	LYS	1	0.967	0.991	34.838	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	183	PHE	0	-0.031	-0.011	28.124	0.004	0.004	0.000	0.000	0.000	0.000
120	A	184	ASN	0	0.004	-0.034	29.894	0.001	0.001	0.000	0.000	0.000	0.000
121	A	185	GLU	-1	-0.902	-0.944	30.508	0.011	0.011	0.000	0.000	0.000	0.000
122	A	186	ALA	0	-0.043	-0.018	31.806	0.005	0.005	0.000	0.000	0.000	0.000
123	A	187	TYR	0	-0.030	-0.048	24.512	0.009	0.009	0.000	0.000	0.000	0.000
124	A	188	LEU	0	0.065	0.036	27.620	0.007	0.007	0.000	0.000	0.000	0.000
125	A	189	ASN	0	-0.052	-0.027	28.963	0.009	0.009	0.000	0.000	0.000	0.000
126	A	190	LYS	1	0.936	0.959	27.398	-0.047	-0.047	0.000	0.000	0.000	0.000
127	A	191	ILE	0	0.006	0.008	23.632	0.009	0.009	0.000	0.000	0.000	0.000
128	A	192	LYS	1	0.932	0.973	25.686	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	193	SER	0	-0.114	-0.045	28.276	0.005	0.005	0.000	0.000	0.000	0.000
130	A	194	VAL	0	-0.043	-0.044	23.282	0.005	0.005	0.000	0.000	0.000	0.000
131	A	195	TYR	0	0.004	0.053	22.108	0.013	0.013	0.000	0.000	0.000	0.000
132	A	196	LYS	1	0.943	0.975	22.165	-0.125	-0.125	0.000	0.000	0.000	0.000
133	A	197	PRO	0	-0.045	-0.060	22.522	0.001	0.001	0.000	0.000	0.000	0.000
134	A	198	GLY	0	0.004	-0.004	21.482	0.010	0.010	0.000	0.000	0.000	0.000
135	A	199	ASP	-1	-0.841	-0.903	18.500	0.149	0.149	0.000	0.000	0.000	0.000
136	A	200	ILE	0	0.013	0.024	13.465	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	201	ILE	0	-0.053	-0.040	16.943	0.027	0.027	0.000	0.000	0.000	0.000
138	A	202	TRP	0	0.059	0.034	10.882	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	203	ILE	0	-0.041	-0.021	17.339	0.024	0.024	0.000	0.000	0.000	0.000
140	A	204	HIS	0	0.023	0.009	15.191	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	205	ASP	-1	-0.781	-0.902	20.672	-0.054	-0.054	0.000	0.000	0.000	0.000
142	A	206	TYR	0	-0.007	-0.014	23.740	0.004	0.004	0.000	0.000	0.000	0.000
143	A	207	TYR	0	-0.088	-0.073	26.858	0.006	0.006	0.000	0.000	0.000	0.000
144	A	208	LEU	0	-0.022	-0.005	23.475	0.007	0.007	0.000	0.000	0.000	0.000
145	A	209	LEU	0	-0.003	-0.001	26.507	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	210	LEU	0	-0.028	-0.018	28.334	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	211	LEU	0	-0.002	0.000	24.542	0.001	0.001	0.000	0.000	0.000	0.000
148	A	212	PRO	0	0.035	0.030	24.548	0.005	0.005	0.000	0.000	0.000	0.000
149	A	213	GLN	0	0.066	0.095	26.485	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	214	LEU	0	-0.011	-0.009	30.001	0.004	0.004	0.000	0.000	0.000	0.000
151	A	215	LEU	0	-0.024	-0.016	24.195	0.006	0.006	0.000	0.000	0.000	0.000
152	A	216	ARG	1	0.847	0.926	24.364	0.043	0.043	0.000	0.000	0.000	0.000
153	A	217	MET	0	-0.052	-0.028	28.798	0.000	0.000	0.000	0.000	0.000	0.000
154	A	218	GLU	-1	-0.921	-0.942	30.004	0.021	0.021	0.000	0.000	0.000	0.000
155	A	219	PHE	0	-0.131	-0.096	25.792	0.007	0.007	0.000	0.000	0.000	0.000
156	A	220	PRO	0	0.034	0.030	28.823	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	221	ASN	0	-0.051	-0.031	25.003	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	222	ALA	0	0.030	0.029	23.022	0.007	0.007	0.000	0.000	0.000	0.000
159	A	223	TYR	0	0.061	0.034	18.620	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	224	ILE	0	-0.051	-0.028	19.678	0.016	0.016	0.000	0.000	0.000	0.000
161	A	225	GLY	0	0.046	0.032	17.887	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	226	PHE	0	-0.053	-0.043	18.967	0.019	0.019	0.000	0.000	0.000	0.000
163	A	227	PHE	0	0.009	0.025	16.119	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	228	LEU	0	-0.029	-0.010	19.180	0.025	0.025	0.000	0.000	0.000	0.000
165	A	229	HIS	0	-0.043	-0.035	16.719	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	230	VAL	0	-0.063	-0.044	21.144	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	231	PRO	0	-0.029	-0.023	24.486	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	232	PHE	0	0.071	0.028	26.533	0.007	0.007	0.000	0.000	0.000	0.000
169	A	233	PRO	0	-0.041	-0.020	28.282	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	234	SER	0	0.081	0.020	31.933	0.000	0.000	0.000	0.000	0.000	0.000
171	A	235	SER	0	0.015	-0.002	34.046	0.003	0.003	0.000	0.000	0.000	0.000
172	A	236	GLU	-1	-1.006	-1.012	36.271	-0.044	-0.044	0.000	0.000	0.000	0.000
173	A	237	TYR	0	0.050	0.026	36.109	0.003	0.003	0.000	0.000	0.000	0.000
174	A	238	PHE	0	0.009	0.001	32.468	0.003	0.003	0.000	0.000	0.000	0.000
175	A	239	ARG	1	0.936	0.963	36.258	0.043	0.043	0.000	0.000	0.000	0.000
176	A	240	CYS	0	-0.018	0.003	39.624	0.003	0.003	0.000	0.000	0.000	0.000
177	A	241	LEU	0	0.004	0.026	34.996	0.003	0.003	0.000	0.000	0.000	0.000
178	A	242	SER	0	0.058	0.011	39.485	0.000	0.000	0.000	0.000	0.000	0.000
179	A	243	LYS	1	0.885	0.952	37.949	0.016	0.016	0.000	0.000	0.000	0.000
180	A	244	ARG	1	0.907	0.975	36.423	0.030	0.030	0.000	0.000	0.000	0.000
181	A	245	SER	0	0.023	-0.044	35.577	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	246	GLN	0	0.074	0.078	35.643	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	247	LEU	0	-0.061	-0.025	32.365	0.000	0.000	0.000	0.000	0.000	0.000
184	A	248	LEU	0	0.015	-0.007	31.017	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	249	ASP	-1	-0.868	-0.934	30.946	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	250	GLY	0	0.011	0.012	30.905	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	251	MET	0	-0.040	-0.023	26.957	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	252	LEU	0	-0.027	-0.026	26.423	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	253	GLY	0	0.003	0.020	27.494	0.000	0.000	0.000	0.000	0.000	0.000
190	A	254	ALA	0	-0.056	-0.014	21.814	0.004	0.004	0.000	0.000	0.000	0.000
191	A	255	ASP	-1	-0.753	-0.879	20.893	-0.070	-0.070	0.000	0.000	0.000	0.000
192	A	256	LYS	1	0.847	0.947	16.799	0.249	0.249	0.000	0.000	0.000	0.000
193	A	257	ILE	0	-0.010	-0.010	20.121	0.013	0.013	0.000	0.000	0.000	0.000
194	A	258	GLY	0	0.010	0.002	17.884	-0.018	-0.018	0.000	0.000	0.000	0.000
195	A	259	PHE	0	-0.042	-0.031	18.893	0.027	0.027	0.000	0.000	0.000	0.000
196	A	260	GLN	0	0.063	0.038	18.143	-0.040	-0.040	0.000	0.000	0.000	0.000
197	A	261	SER	0	0.008	-0.014	19.668	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	262	ASP	-1	-0.797	-0.896	22.183	-0.133	-0.133	0.000	0.000	0.000	0.000
199	A	263	SER	0	-0.082	-0.039	24.094	0.011	0.011	0.000	0.000	0.000	0.000
200	A	264	PHE	0	-0.006	-0.008	23.425	0.009	0.009	0.000	0.000	0.000	0.000
201	A	265	GLN	0	0.135	0.101	22.496	0.000	0.000	0.000	0.000	0.000	0.000
202	A	266	ARG	1	0.961	0.973	25.236	0.115	0.115	0.000	0.000	0.000	0.000
203	A	267	HIS	0	-0.073	-0.043	28.583	0.009	0.009	0.000	0.000	0.000	0.000
204	A	268	PHE	0	0.068	0.028	26.884	0.008	0.008	0.000	0.000	0.000	0.000
205	A	269	ILE	0	0.047	0.031	26.498	0.008	0.008	0.000	0.000	0.000	0.000
206	A	270	SER	0	-0.023	-0.025	29.910	0.008	0.008	0.000	0.000	0.000	0.000
207	A	271	CYS	0	-0.081	-0.030	31.996	0.007	0.007	0.000	0.000	0.000	0.000
208	A	272	CYS	0	-0.007	0.006	30.247	0.006	0.006	0.000	0.000	0.000	0.000
209	A	273	ALA	0	0.036	0.031	33.107	0.003	0.003	0.000	0.000	0.000	0.000
210	A	274	ARG	1	0.858	0.934	35.600	0.061	0.061	0.000	0.000	0.000	0.000
211	A	275	VAL	0	-0.089	-0.049	36.510	0.004	0.004	0.000	0.000	0.000	0.000
212	A	276	LEU	0	-0.033	-0.016	34.126	0.004	0.004	0.000	0.000	0.000	0.000
213	A	277	GLY	0	0.015	0.011	37.603	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	278	CYS	0	-0.064	-0.023	33.289	0.001	0.001	0.000	0.000	0.000	0.000
215	A	279	GLU	-1	-0.876	-0.916	34.882	-0.057	-0.057	0.000	0.000	0.000	0.000
216	A	280	VAL	0	-0.032	-0.014	31.084	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	281	ASN	0	0.028	-0.008	27.984	0.001	0.001	0.000	0.000	0.000	0.000
218	A	282	ARG	1	0.901	0.943	25.010	0.143	0.143	0.000	0.000	0.000	0.000
219	A	283	ASP	-1	-0.857	-0.929	23.152	-0.170	-0.170	0.000	0.000	0.000	0.000
220	A	284	SER	0	-0.021	-0.005	24.223	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	285	VAL	0	-0.025	-0.007	26.704	0.008	0.008	0.000	0.000	0.000	0.000
222	A	286	SER	0	-0.032	-0.030	28.615	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	287	ALA	0	0.023	-0.010	31.007	0.005	0.005	0.000	0.000	0.000	0.000
224	A	288	TYR	0	-0.040	-0.066	31.907	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	289	GLY	0	-0.011	0.008	34.356	0.003	0.003	0.000	0.000	0.000	0.000
226	A	290	THR	0	-0.018	-0.008	28.113	0.001	0.001	0.000	0.000	0.000	0.000
227	A	291	THR	0	-0.001	0.003	25.687	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	292	ILE	0	0.030	0.027	24.362	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	293	SER	0	-0.004	0.000	20.591	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	294	VAL	0	-0.056	-0.021	21.663	0.001	0.001	0.000	0.000	0.000	0.000
231	A	295	GLU	-1	-0.788	-0.920	15.340	-0.326	-0.326	0.000	0.000	0.000	0.000
232	A	296	THR	0	-0.067	-0.040	18.753	0.025	0.025	0.000	0.000	0.000	0.000
233	A	297	LEU	0	0.021	0.012	11.335	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	298	PRO	0	-0.009	0.023	15.118	0.011	0.011	0.000	0.000	0.000	0.000
235	A	299	ILE	0	-0.026	-0.007	12.984	-0.041	-0.041	0.000	0.000	0.000	0.000
236	A	300	GLY	0	0.029	0.019	11.990	0.020	0.020	0.000	0.000	0.000	0.000
237	A	301	ILE	0	-0.017	-0.024	12.867	0.027	0.027	0.000	0.000	0.000	0.000
238	A	302	ASP	-1	-0.831	-0.922	10.815	-0.128	-0.128	0.000	0.000	0.000	0.000
239	A	303	THR	0	0.032	-0.012	11.229	0.022	0.022	0.000	0.000	0.000	0.000
240	A	304	GLU	-1	-0.890	-0.936	9.060	0.039	0.039	0.000	0.000	0.000	0.000
241	A	305	LYS	1	0.949	0.986	12.550	-0.045	-0.045	0.000	0.000	0.000	0.000
242	A	306	ILE	0	-0.012	-0.008	14.360	0.012	0.012	0.000	0.000	0.000	0.000
243	A	307	GLU	-1	-0.784	-0.878	15.827	-0.107	-0.107	0.000	0.000	0.000	0.000
244	A	308	HIS	0	-0.050	-0.026	16.203	0.017	0.017	0.000	0.000	0.000	0.000
245	A	309	ASP	-1	-0.861	-0.962	18.050	0.037	0.037	0.000	0.000	0.000	0.000
246	A	310	ALA	0	-0.039	-0.014	20.211	0.003	0.003	0.000	0.000	0.000	0.000
247	A	311	PHE	0	-0.050	-0.048	20.151	0.002	0.002	0.000	0.000	0.000	0.000
248	A	312	SER	0	-0.012	0.024	21.020	0.002	0.002	0.000	0.000	0.000	0.000
249	A	313	SER	0	-0.016	-0.021	22.935	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	314	GLU	-1	-0.952	-0.974	23.840	0.050	0.050	0.000	0.000	0.000	0.000
251	A	315	LEU	0	-0.041	-0.004	20.974	0.001	0.001	0.000	0.000	0.000	0.000
252	A	316	GLY	0	0.063	0.043	25.588	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	317	VAL	0	-0.028	-0.018	24.622	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	318	GLU	-1	-0.849	-0.933	27.821	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	319	GLU	-1	-0.901	-0.947	29.798	0.012	0.012	0.000	0.000	0.000	0.000
256	A	320	LYS	1	0.905	0.951	29.551	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	321	VAL	0	0.009	0.017	28.732	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	322	GLN	0	0.019	-0.007	32.042	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	323	ALA	0	-0.005	0.000	34.994	0.000	0.000	0.000	0.000	0.000	0.000
260	A	324	LEU	0	0.000	-0.004	32.593	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	325	LYS	1	0.933	0.967	32.873	0.022	0.022	0.000	0.000	0.000	0.000
262	A	326	GLN	0	-0.098	-0.042	37.042	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	327	VAL	0	-0.017	-0.001	39.423	0.000	0.000	0.000	0.000	0.000	0.000
264	A	328	TYR	0	-0.014	-0.010	37.526	0.000	0.000	0.000	0.000	0.000	0.000
265	A	329	LYS	1	0.986	1.000	40.317	0.011	0.011	0.000	0.000	0.000	0.000
266	A	330	GLY	0	-0.057	-0.029	41.912	0.001	0.001	0.000	0.000	0.000	0.000
267	A	331	LYS	1	0.838	0.931	41.294	0.018	0.018	0.000	0.000	0.000	0.000
268	A	332	LYS	1	0.942	0.983	37.780	0.033	0.033	0.000	0.000	0.000	0.000
269	A	333	LEU	0	0.004	-0.006	34.601	0.001	0.001	0.000	0.000	0.000	0.000
270	A	334	ILE	0	-0.009	0.003	33.758	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	335	VAL	0	0.012	0.018	29.921	0.004	0.004	0.000	0.000	0.000	0.000
272	A	336	GLY	0	0.000	0.003	29.442	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	337	ARG	1	0.928	0.975	23.456	0.037	0.037	0.000	0.000	0.000	0.000
274	A	338	ASP	-1	-0.863	-0.927	27.935	-0.057	-0.057	0.000	0.000	0.000	0.000
275	A	339	ARG	1	0.952	0.962	27.009	0.031	0.031	0.000	0.000	0.000	0.000
276	A	340	LEU	0	0.033	0.014	31.308	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	341	ASP	-1	-0.890	-0.973	32.567	-0.030	-0.030	0.000	0.000	0.000	0.000
278	A	342	LYS	1	0.864	0.942	34.981	0.027	0.027	0.000	0.000	0.000	0.000
279	A	343	VAL	0	-0.001	0.006	30.800	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	344	ARG	1	0.930	0.964	24.777	0.061	0.061	0.000	0.000	0.000	0.000
281	A	345	GLY	0	0.073	0.061	31.427	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	346	VAL	0	0.048	0.055	33.848	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	347	ILE	0	-0.009	-0.008	35.771	0.001	0.001	0.000	0.000	0.000	0.000
284	A	348	GLN	0	0.068	0.040	36.546	0.000	0.000	0.000	0.000	0.000	0.000
285	A	349	LYS	1	0.842	0.937	31.618	0.046	0.046	0.000	0.000	0.000	0.000
286	A	350	LEU	0	-0.035	-0.020	36.976	0.001	0.001	0.000	0.000	0.000	0.000
287	A	351	GLU	-1	-0.895	-0.952	40.161	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	352	GLY	0	0.008	-0.003	39.763	0.001	0.001	0.000	0.000	0.000	0.000
289	A	353	PHE	0	0.003	-0.003	39.335	0.000	0.000	0.000	0.000	0.000	0.000
290	A	354	GLU	-1	-0.811	-0.901	41.047	-0.023	-0.023	0.000	0.000	0.000	0.000
291	A	355	ILE	0	0.003	-0.002	43.813	0.001	0.001	0.000	0.000	0.000	0.000
292	A	356	PHE	0	-0.002	-0.015	41.637	0.001	0.001	0.000	0.000	0.000	0.000
293	A	357	LEU	0	-0.013	-0.004	43.750	0.001	0.001	0.000	0.000	0.000	0.000
294	A	358	ASP	-1	-0.936	-0.970	46.049	-0.023	-0.023	0.000	0.000	0.000	0.000
295	A	359	MET	0	-0.099	-0.041	45.656	0.000	0.000	0.000	0.000	0.000	0.000
296	A	360	TYR	0	0.000	0.010	43.757	0.000	0.000	0.000	0.000	0.000	0.000
297	A	361	PRO	0	-0.019	-0.039	47.550	0.000	0.000	0.000	0.000	0.000	0.000
298	A	362	GLU	-1	-0.918	-0.954	46.423	-0.029	-0.029	0.000	0.000	0.000	0.000
299	A	363	TRP	0	0.054	0.011	40.748	0.001	0.001	0.000	0.000	0.000	0.000
300	A	364	ARG	1	0.873	0.949	45.031	0.023	0.023	0.000	0.000	0.000	0.000
301	A	365	GLU	-1	-0.955	-0.975	47.619	-0.016	-0.016	0.000	0.000	0.000	0.000
302	A	366	THR	0	-0.014	-0.025	43.816	0.000	0.000	0.000	0.000	0.000	0.000
303	A	367	VAL	0	-0.008	0.018	39.424	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	368	VAL	0	-0.032	-0.018	39.034	0.002	0.002	0.000	0.000	0.000	0.000
305	A	369	LEU	0	-0.032	0.001	36.465	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	370	ILE	0	0.014	-0.003	34.105	0.003	0.003	0.000	0.000	0.000	0.000
307	A	371	GLN	0	0.006	0.003	32.013	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	372	VAL	0	0.020	0.012	30.531	0.003	0.003	0.000	0.000	0.000	0.000
309	A	373	SER	0	-0.010	-0.091	31.870	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	374	SER	0	-0.074	-0.039	29.964	0.003	0.003	0.000	0.000	0.000	0.000
311	A	375	PRO	0	0.037	0.019	32.286	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	376	GLY	0	0.032	0.014	33.315	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	377	TYR	0	-0.016	-0.018	29.480	0.005	0.005	0.000	0.000	0.000	0.000
314	A	378	SER	0	0.068	0.008	36.086	0.002	0.002	0.000	0.000	0.000	0.000
315	A	379	HIS	0	-0.013	0.016	38.934	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	380	SER	0	0.025	0.016	36.989	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	381	ALA	0	0.058	0.043	39.527	0.000	0.000	0.000	0.000	0.000	0.000
318	A	382	ASN	0	0.047	0.012	42.605	0.001	0.001	0.000	0.000	0.000	0.000
319	A	383	VAL	0	-0.042	-0.011	37.629	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	384	GLU	-1	-0.887	-0.956	40.382	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	385	THR	0	-0.005	-0.004	41.374	0.001	0.001	0.000	0.000	0.000	0.000
322	A	386	ARG	1	0.965	0.979	43.012	0.027	0.027	0.000	0.000	0.000	0.000
323	A	387	VAL	0	0.003	0.001	38.604	0.000	0.000	0.000	0.000	0.000	0.000
324	A	388	THR	0	0.017	0.003	41.895	0.000	0.000	0.000	0.000	0.000	0.000
325	A	389	GLU	-1	-0.954	-0.964	44.126	-0.017	-0.017	0.000	0.000	0.000	0.000
326	A	390	ILE	0	-0.020	-0.020	42.676	0.000	0.000	0.000	0.000	0.000	0.000
327	A	391	ILE	0	-0.007	0.003	40.237	0.000	0.000	0.000	0.000	0.000	0.000
328	A	392	SER	0	-0.029	-0.016	44.401	0.001	0.001	0.000	0.000	0.000	0.000
329	A	393	ARG	1	0.826	0.907	47.204	0.023	0.023	0.000	0.000	0.000	0.000
330	A	394	ILE	0	0.009	0.007	43.271	0.000	0.000	0.000	0.000	0.000	0.000
331	A	395	ASN	0	0.008	-0.012	44.392	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	396	SER	0	-0.052	-0.011	47.910	0.001	0.001	0.000	0.000	0.000	0.000
333	A	397	LYS	1	0.911	0.971	50.310	0.021	0.021	0.000	0.000	0.000	0.000
334	A	398	TYR	0	-0.013	-0.025	47.960	0.000	0.000	0.000	0.000	0.000	0.000
335	A	399	GLY	0	-0.009	0.006	48.906	0.000	0.000	0.000	0.000	0.000	0.000
336	A	400	ASN	0	-0.016	-0.015	49.630	0.001	0.001	0.000	0.000	0.000	0.000
337	A	401	LEU	0	-0.001	-0.012	50.484	0.000	0.000	0.000	0.000	0.000	0.000
338	A	402	ASN	0	-0.014	-0.005	49.802	0.001	0.001	0.000	0.000	0.000	0.000
339	A	403	HIS	0	-0.007	0.014	43.871	0.000	0.000	0.000	0.000	0.000	0.000
340	A	404	THR	0	0.009	0.004	44.078	0.001	0.001	0.000	0.000	0.000	0.000
341	A	405	PRO	0	-0.012	0.012	43.372	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	406	VAL	0	0.036	0.026	39.751	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	407	LEU	0	-0.012	-0.002	38.833	0.002	0.002	0.000	0.000	0.000	0.000
344	A	408	HIS	0	0.039	0.079	37.052	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	409	TYR	0	0.007	0.000	35.308	0.003	0.003	0.000	0.000	0.000	0.000
346	A	410	GLN	0	0.009	0.006	35.429	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	411	MET	0	-0.013	0.007	34.801	0.001	0.001	0.000	0.000	0.000	0.000
348	A	412	ARG	1	0.897	0.942	30.285	-0.015	-0.015	0.000	0.000	0.000	0.000
349	A	413	VAL	0	0.030	0.024	28.987	0.002	0.002	0.000	0.000	0.000	0.000
350	A	414	ALA	0	-0.008	-0.001	28.472	0.001	0.001	0.000	0.000	0.000	0.000
351	A	415	LYS	1	0.968	0.973	23.110	-0.039	-0.039	0.000	0.000	0.000	0.000
352	A	416	GLU	-1	-0.783	-0.910	25.018	0.014	0.014	0.000	0.000	0.000	0.000
353	A	417	GLU	-1	-0.872	-0.935	26.423	0.000	0.000	0.000	0.000	0.000	0.000
354	A	418	TYR	0	-0.075	-0.038	22.977	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	419	LEU	0	0.057	0.020	21.239	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	420	ALA	0	0.000	0.007	25.277	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	421	LEU	0	-0.042	-0.025	28.549	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	422	LEU	0	-0.020	-0.011	23.569	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	423	ARG	1	0.880	0.933	24.741	0.022	0.022	0.000	0.000	0.000	0.000
360	A	424	VAL	0	-0.102	-0.046	27.488	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	425	ALA	0	-0.027	0.012	29.272	0.001	0.001	0.000	0.000	0.000	0.000
362	A	426	ASP	-1	-0.860	-0.921	30.648	-0.038	-0.038	0.000	0.000	0.000	0.000
363	A	427	LEU	0	-0.039	-0.029	31.358	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	428	ALA	0	0.013	0.034	27.712	0.003	0.003	0.000	0.000	0.000	0.000
365	A	429	LEU	0	0.019	0.002	29.662	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	430	ILE	0	-0.041	-0.019	26.066	0.003	0.003	0.000	0.000	0.000	0.000
367	A	431	THR	0	-0.011	-0.069	29.447	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	432	SER	0	-0.032	-0.021	27.601	0.005	0.005	0.000	0.000	0.000	0.000
369	A	433	VAL	0	0.010	0.019	30.513	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	434	ARG	1	0.867	0.926	29.626	0.070	0.070	0.000	0.000	0.000	0.000
371	A	435	ASP	-1	-0.868	-0.920	25.558	-0.084	-0.084	0.000	0.000	0.000	0.000
372	A	436	GLY	0	0.033	0.018	22.869	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	437	MET	0	0.037	0.009	18.155	-0.010	-0.010	0.000	0.000	0.000	0.000
374	A	438	ASN	0	-0.033	0.001	21.456	0.013	0.013	0.000	0.000	0.000	0.000
375	A	439	THR	0	0.038	0.012	18.374	-0.013	-0.013	0.000	0.000	0.000	0.000
376	A	440	THR	0	-0.009	0.003	20.217	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	441	SER	0	0.004	0.000	22.182	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	442	LEU	0	0.027	0.018	16.136	0.001	0.001	0.000	0.000	0.000	0.000
379	A	443	GLU	-1	-0.830	-0.946	18.534	-0.069	-0.069	0.000	0.000	0.000	0.000
380	A	444	PHE	0	0.009	0.000	19.896	0.006	0.006	0.000	0.000	0.000	0.000
381	A	445	VAL	0	0.011	0.005	19.768	0.004	0.004	0.000	0.000	0.000	0.000
382	A	446	ILE	0	-0.030	0.000	15.322	0.000	0.000	0.000	0.000	0.000	0.000
383	A	447	CYS	0	-0.095	-0.056	19.387	0.012	0.012	0.000	0.000	0.000	0.000
384	A	448	GLN	0	0.017	0.007	22.602	0.011	0.011	0.000	0.000	0.000	0.000
385	A	449	LYS	1	0.909	0.992	17.538	0.104	0.104	0.000	0.000	0.000	0.000
386	A	450	TYR	0	-0.066	-0.039	20.757	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	451	ASN	0	-0.073	-0.033	25.397	0.006	0.006	0.000	0.000	0.000	0.000
388	A	452	ASN	0	-0.054	-0.037	26.230	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	453	SER	0	-0.042	-0.033	27.647	0.002	0.002	0.000	0.000	0.000	0.000
390	A	454	PRO	0	-0.001	0.010	27.647	-0.007	-0.007	0.000	0.000	0.000	0.000
391	A	455	LEU	0	0.014	-0.001	23.936	0.003	0.003	0.000	0.000	0.000	0.000
392	A	456	ILE	0	-0.026	-0.001	27.955	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	457	LEU	0	0.003	-0.015	23.967	0.001	0.001	0.000	0.000	0.000	0.000
394	A	458	SER	0	-0.010	0.001	28.531	0.002	0.002	0.000	0.000	0.000	0.000
395	A	459	GLU	-1	-0.894	-0.955	28.440	-0.080	-0.080	0.000	0.000	0.000	0.000
396	A	460	PHE	0	-0.071	-0.031	29.162	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	461	THR	0	-0.120	-0.074	25.002	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	462	GLY	0	0.068	0.024	23.065	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	463	THR	0	0.036	-0.007	20.175	-0.013	-0.013	0.000	0.000	0.000	0.000
400	A	464	ALA	0	0.023	0.024	21.880	-0.010	-0.010	0.000	0.000	0.000	0.000
401	A	465	THR	0	-0.046	-0.019	20.246	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	466	VAL	0	-0.039	-0.028	17.073	-0.011	-0.011	0.000	0.000	0.000	0.000
403	A	467	LEU	0	-0.043	-0.020	18.554	-0.009	-0.009	0.000	0.000	0.000	0.000
404	A	468	LYS	1	0.971	0.972	21.489	0.177	0.177	0.000	0.000	0.000	0.000
405	A	469	ASP	-1	-0.914	-0.955	23.644	-0.127	-0.127	0.000	0.000	0.000	0.000
406	A	470	ALA	0	-0.039	0.005	24.601	0.008	0.008	0.000	0.000	0.000	0.000
407	A	471	ILE	0	0.049	0.020	26.358	0.002	0.002	0.000	0.000	0.000	0.000
408	A	472	MET	0	-0.044	-0.011	25.933	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	473	VAL	0	0.010	0.009	31.007	0.005	0.005	0.000	0.000	0.000	0.000
410	A	474	ASN	0	0.118	0.043	33.115	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	475	PRO	0	-0.012	-0.005	33.465	0.004	0.004	0.000	0.000	0.000	0.000
412	A	476	TRP	0	-0.050	-0.039	36.002	0.005	0.005	0.000	0.000	0.000	0.000
413	A	477	ASP	-1	-0.881	-0.938	38.834	-0.042	-0.042	0.000	0.000	0.000	0.000
414	A	478	SER	0	0.042	0.015	39.912	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	479	VAL	0	0.020	0.012	41.606	0.000	0.000	0.000	0.000	0.000	0.000
416	A	480	GLY	0	0.023	0.014	40.257	0.000	0.000	0.000	0.000	0.000	0.000
417	A	481	VAL	0	0.007	0.016	36.432	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	482	ALA	0	-0.011	0.004	38.349	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	483	LYS	1	0.937	0.964	40.674	0.038	0.038	0.000	0.000	0.000	0.000
420	A	484	THR	0	0.024	0.000	34.485	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	485	ILE	0	-0.018	-0.007	36.262	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	486	ASN	0	-0.020	-0.013	37.522	0.002	0.002	0.000	0.000	0.000	0.000
423	A	487	ASP	-1	-0.908	-0.954	37.585	-0.048	-0.048	0.000	0.000	0.000	0.000
424	A	488	ALA	0	-0.049	-0.035	33.506	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	489	LEU	0	-0.067	-0.036	35.123	0.000	0.000	0.000	0.000	0.000	0.000
426	A	490	MET	0	-0.053	-0.015	37.318	0.002	0.002	0.000	0.000	0.000	0.000
427	A	491	LEU	0	-0.025	0.020	32.437	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	492	SER	0	-0.030	-0.014	36.194	0.002	0.002	0.000	0.000	0.000	0.000
429	A	493	THR	0	0.016	-0.023	33.129	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	494	LYS	1	0.994	0.985	31.665	0.061	0.061	0.000	0.000	0.000	0.000
431	A	495	GLU	-1	-0.838	-0.900	30.993	-0.064	-0.064	0.000	0.000	0.000	0.000
432	A	496	LYS	1	0.958	0.999	30.027	0.045	0.045	0.000	0.000	0.000	0.000
433	A	497	VAL	0	-0.004	0.000	27.185	-0.005	-0.005	0.000	0.000	0.000	0.000
434	A	498	SER	0	-0.076	-0.041	26.258	-0.008	-0.008	0.000	0.000	0.000	0.000
435	A	499	LEU	0	-0.008	-0.006	25.456	-0.010	-0.010	0.000	0.000	0.000	0.000
436	A	500	GLU	-1	-0.788	-0.920	22.734	-0.117	-0.117	0.000	0.000	0.000	0.000
437	A	501	SER	0	-0.027	0.004	22.062	-0.013	-0.013	0.000	0.000	0.000	0.000
438	A	502	LYS	1	0.971	0.977	20.603	0.102	0.102	0.000	0.000	0.000	0.000
439	A	503	LEU	0	-0.003	-0.011	19.943	-0.020	-0.020	0.000	0.000	0.000	0.000
440	A	504	TYR	0	0.006	0.003	16.582	-0.019	-0.019	0.000	0.000	0.000	0.000
441	A	505	GLU	-1	-0.930	-0.973	15.829	-0.207	-0.207	0.000	0.000	0.000	0.000
442	A	506	LYS	1	0.897	0.958	14.952	0.227	0.227	0.000	0.000	0.000	0.000
443	A	507	VAL	0	-0.056	-0.043	14.813	-0.032	-0.032	0.000	0.000	0.000	0.000
444	A	508	LEU	0	-0.034	-0.018	12.323	-0.033	-0.033	0.000	0.000	0.000	0.000
445	A	509	SER	0	-0.067	-0.020	10.595	-0.065	-0.065	0.000	0.000	0.000	0.000
446	A	510	ASN	0	-0.098	-0.034	9.714	-0.164	-0.164	0.000	0.000	0.000	0.000
447	A	511	THR	0	0.066	0.051	6.036	0.014	0.014	0.000	0.000	0.000	0.000
448	A	512	VAL	0	-0.031	-0.016	8.586	-0.058	-0.058	0.000	0.000	0.000	0.000
449	A	513	GLN	0	0.060	0.005	4.219	-0.247	-0.147	-0.001	-0.009	-0.091	0.000
450	A	514	ASN	0	0.025	0.014	4.101	-0.811	-0.712	-0.001	-0.020	-0.078	0.000
451	A	515	TRP	0	-0.022	0.015	5.006	-0.006	0.001	-0.001	-0.001	-0.005	0.000
452	A	516	THR	0	-0.074	-0.037	7.275	0.040	0.040	0.000	0.000	0.000	0.000
453	A	517	SER	0	-0.034	-0.020	3.802	0.595	0.824	0.000	-0.075	-0.154	0.000
454	A	518	THR	0	0.017	-0.032	6.146	0.136	0.136	0.000	0.000	0.000	0.000
455	A	519	PHE	0	0.063	0.026	8.273	0.164	0.164	0.000	0.000	0.000	0.000
456	A	520	ILE	0	-0.046	-0.012	8.426	0.125	0.125	0.000	0.000	0.000	0.000
457	A	521	CYS	0	-0.027	-0.023	8.475	0.004	0.004	0.000	0.000	0.000	0.000
458	A	522	ASP	-1	-0.826	-0.917	10.856	-0.418	-0.418	0.000	0.000	0.000	0.000
459	A	523	ILE	0	-0.104	-0.057	13.834	0.074	0.074	0.000	0.000	0.000	0.000
460	A	524	LEU	0	-0.034	-0.023	12.220	0.045	0.045	0.000	0.000	0.000	0.000
461	A	525	SER	0	-0.053	-0.004	14.320	0.044	0.044	0.000	0.000	0.000	0.000
462	A	526	HIS	0	0.003	-0.003	16.090	0.014	0.014	0.000	0.000	0.000	0.000
463	A	527	SER	0	-0.041	-0.002	18.871	0.021	0.021	0.000	0.000	0.000	0.000
464	A	528	ILE	0	-0.084	-0.040	17.574	0.020	0.020	0.000	0.000	0.000	0.000

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