FMO DATABASE

FMODB ID: R8V58

Calculation Name: 2YWB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YWB

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SI28

Base Structure: X-ray

Registration Date: 2023-09-23

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	474
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8724051.172878
FMO2-HF: Nuclear repulsion	8541981.796616
FMO2-HF: Total energy	-182069.376262
FMO2-MP2: Total energy	-182613.114944

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-22.737	-23.734	33.78	-7.523	-25.261	-0.038

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : 0.031

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	3	LEU	0	0.015	-0.011	2.014	1.954	-3.041	14.713	-2.640	-7.079	-0.011
4	A	4	VAL	0	-0.032	-0.020	2.786	4.597	1.021	0.408	3.607	-0.438	-0.002
5	A	5	LEU	0	-0.008	-0.015	6.092	0.152	0.152	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.812	-0.903	8.367	-0.416	-0.416	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.015	0.002	11.047	0.052	0.052	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.048	0.015	14.375	0.068	0.068	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.061	-0.012	14.959	0.077	0.077	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.080	0.032	15.869	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.036	-0.035	16.096	0.032	0.032	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.025	-0.011	10.369	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	13	ARG	1	1.014	1.005	10.920	0.044	0.044	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.033	-0.007	11.977	0.027	0.027	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.015	0.004	9.578	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.023	0.012	8.046	-0.091	-0.091	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.898	0.973	9.022	0.162	0.162	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.854	0.906	11.749	0.344	0.344	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.027	0.011	6.453	0.041	0.041	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.789	0.892	6.762	-0.674	-0.674	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.910	-0.960	8.605	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.060	-0.027	9.318	0.045	0.045	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.931	0.961	7.870	-0.195	-0.195	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.024	0.018	3.916	0.157	0.322	0.000	-0.031	-0.135	0.000
25	A	25	PHE	0	0.010	0.008	2.817	-2.626	-0.269	0.410	-0.922	-1.845	-0.005
26	A	26	SER	0	-0.025	-0.019	2.506	-4.642	-1.830	2.066	-2.617	-2.261	-0.025
27	A	27	LEU	0	0.006	0.001	2.710	-0.831	0.871	1.218	-0.710	-2.210	-0.004
28	A	28	ILE	0	0.006	0.010	3.673	-1.937	-1.554	0.006	-0.220	-0.168	-0.002
29	A	29	LEU	0	0.002	0.001	4.988	0.191	0.191	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.046	0.031	7.537	-0.062	-0.062	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.039	0.004	10.494	-0.101	-0.101	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-1.013	-1.000	12.145	-0.510	-0.510	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.007	0.018	9.600	0.053	0.053	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.005	-0.002	11.514	-0.058	-0.058	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.011	-0.030	10.708	-0.091	-0.091	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.840	-0.938	9.901	-0.577	-0.577	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.940	-0.982	8.522	-0.470	-0.470	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.013	0.000	5.875	-0.095	-0.095	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.038	-0.016	5.082	-0.617	-0.609	-0.001	-0.001	-0.006	0.000
40	A	40	LYS	1	0.873	0.968	7.157	0.129	0.129	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.039	-0.022	2.814	-0.462	0.666	0.224	-0.245	-1.107	0.000
42	A	42	ARG	1	0.907	0.963	2.615	-3.148	-1.410	0.698	-0.954	-1.482	-0.013
43	A	43	PRO	0	-0.005	-0.004	1.782	-0.975	-1.990	9.740	-4.744	-3.982	0.001
44	A	44	GLN	0	0.008	0.006	2.684	4.560	1.784	-0.003	4.392	-1.614	-0.005
45	A	45	ALA	0	0.028	0.009	4.510	0.739	1.005	-0.001	-0.032	-0.232	0.000
46	A	46	LEU	0	0.006	0.012	4.318	-1.208	-1.153	-0.001	-0.039	-0.015	0.000
47	A	47	ILE	0	-0.006	0.000	6.558	0.385	0.385	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.014	0.006	8.809	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.018	0.003	11.358	0.102	0.102	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.005	-0.004	12.883	0.040	0.040	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.059	0.012	15.835	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.066	-0.020	18.430	0.018	0.018	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.889	0.935	21.244	0.272	0.272	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.005	-0.035	22.181	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.011	0.005	21.415	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.071	-0.055	23.344	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.959	-0.965	24.648	-0.211	-0.211	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.019	-0.007	24.813	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.922	-0.936	24.245	-0.210	-0.210	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.011	0.006	21.222	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.002	0.016	16.017	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.822	0.895	17.734	0.372	0.372	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.039	0.027	13.572	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.706	-0.845	13.043	-0.473	-0.473	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.053	0.025	14.735	-0.055	-0.055	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.782	0.878	15.332	0.452	0.452	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.000	0.005	9.213	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.051	-0.029	12.569	-0.108	-0.108	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.072	-0.030	14.816	0.068	0.068	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.099	0.051	11.157	-0.044	-0.044	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.113	-0.050	12.259	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.022	-0.003	7.148	0.034	0.034	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.034	-0.010	9.158	0.095	0.095	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.020	-0.012	9.424	-0.251	-0.251	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.021	0.020	10.841	0.175	0.175	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.003	0.010	12.045	-0.094	-0.094	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.004	-0.010	13.289	0.089	0.089	0.000	0.000	0.000	0.000
78	A	78	CYS	0	-0.049	-0.038	16.221	0.030	0.030	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.010	0.011	16.431	0.009	0.009	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.050	0.017	15.182	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.067	-0.016	16.044	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.034	-0.042	18.377	0.013	0.013	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.005	0.015	15.817	0.024	0.024	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.021	-0.005	14.655	0.013	0.013	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.017	0.009	18.578	0.027	0.027	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.034	0.027	22.208	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.889	-0.952	18.556	-0.457	-0.457	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.020	0.003	17.933	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.012	-0.004	22.263	0.016	0.016	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.002	0.008	24.937	0.019	0.019	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.849	0.927	26.261	0.211	0.211	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.025	-0.002	23.937	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.856	-0.915	27.326	-0.179	-0.179	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.924	0.953	28.547	0.201	0.201	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.002	0.002	29.547	0.008	0.008	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.002	0.015	31.440	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.845	0.893	30.571	0.158	0.158	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.016	-0.003	25.975	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.858	-0.902	27.152	-0.149	-0.149	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.007	-0.014	21.559	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.041	0.022	26.591	0.019	0.019	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.886	0.951	27.862	0.122	0.122	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.031	0.029	28.800	0.009	0.009	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.027	0.020	29.095	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.058	-0.021	24.680	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.003	-0.006	29.320	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.796	0.882	29.086	0.218	0.218	0.000	0.000	0.000	0.000
108	A	108	HIS	1	0.900	0.951	25.000	0.186	0.186	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.849	-0.911	25.970	-0.185	-0.185	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.010	-0.003	23.087	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.006	-0.022	18.768	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.046	0.034	16.280	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.003	-0.003	18.660	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.967	0.986	18.332	0.230	0.230	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.025	0.016	20.819	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.079	-0.027	20.695	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.878	-0.927	24.585	-0.148	-0.148	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.043	-0.031	28.365	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.944	-0.968	30.340	-0.139	-0.139	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.011	0.000	24.725	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.005	-0.009	27.605	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.014	-0.017	23.958	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	123	TRP	0	-0.006	-0.013	22.149	0.024	0.024	0.000	0.000	0.000	0.000
124	A	124	MET	0	0.011	-0.005	23.135	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.012	0.008	22.316	0.014	0.014	0.000	0.000	0.000	0.000
126	A	126	HIS	0	-0.024	-0.009	24.418	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.075	-0.043	24.628	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.705	-0.818	25.068	-0.281	-0.281	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.011	-0.019	26.542	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.020	0.031	23.148	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.047	-0.033	26.494	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.040	-0.032	28.304	0.014	0.014	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.031	0.033	25.113	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.045	0.023	21.619	0.022	0.022	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.026	0.025	24.886	0.010	0.010	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.018	-0.017	25.913	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	137	TRP	0	-0.017	-0.016	17.710	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.926	0.975	24.064	0.303	0.303	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.025	0.020	24.636	-0.031	-0.031	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.051	-0.028	22.149	0.018	0.018	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.024	-0.006	24.936	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.877	-0.917	26.622	-0.205	-0.205	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.017	-0.012	28.385	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.936	-0.980	31.002	-0.135	-0.135	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.873	-0.926	33.279	-0.140	-0.140	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.080	-0.021	27.473	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.074	0.022	30.180	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.016	-0.010	25.483	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.020	0.023	25.603	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.021	-0.013	21.687	-0.035	-0.035	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.018	0.005	20.301	0.036	0.036	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.020	0.001	19.842	-0.051	-0.051	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.017	0.012	18.952	0.035	0.035	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.040	-0.035	20.960	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.859	-0.930	18.916	-0.452	-0.452	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.018	0.006	18.444	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.912	0.986	13.563	0.595	0.595	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.001	-0.003	13.932	-0.148	-0.148	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.013	-0.027	14.991	0.145	0.145	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.008	0.017	15.608	-0.090	-0.090	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.027	-0.017	17.189	0.052	0.052	0.000	0.000	0.000	0.000
162	A	162	GLN	0	0.019	0.006	19.444	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.045	-0.007	20.369	0.025	0.025	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.846	0.911	17.364	0.368	0.368	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.005	0.016	16.030	0.057	0.057	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.703	-0.852	14.750	-0.495	-0.495	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.027	0.003	16.744	0.050	0.050	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.098	0.034	20.002	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.034	-0.017	23.055	0.011	0.011	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.009	0.006	21.585	0.014	0.014	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.022	0.020	22.013	-0.020	-0.020	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.897	0.940	21.975	0.162	0.162	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.014	0.002	19.429	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	174	MET	0	0.034	0.015	13.434	-0.077	-0.077	0.000	0.000	0.000	0.000
175	A	175	GLN	0	0.010	0.008	15.567	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.037	-0.001	16.753	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.016	-0.027	12.494	-0.056	-0.056	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.853	-0.933	12.084	-0.465	-0.465	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.013	-0.007	12.372	-0.056	-0.056	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.018	-0.010	9.121	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.000	0.001	6.537	-0.173	-0.173	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.965	-0.977	8.985	-0.332	-0.332	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.075	-0.033	11.501	0.046	0.046	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.059	-0.019	8.505	0.020	0.020	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.003	-0.007	8.775	-0.108	-0.108	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.072	-0.038	3.362	-0.161	0.063	0.006	-0.062	-0.168	0.000
187	A	187	LYS	1	0.846	0.928	2.220	-21.139	-20.698	4.298	-2.298	-2.442	0.028
188	A	188	ARG	1	0.818	0.900	4.518	0.386	0.472	-0.001	-0.007	-0.077	0.000
189	A	189	ASP	-1	-0.868	-0.938	5.005	2.947	2.947	0.000	0.000	0.000	0.000
190	A	190	TRP	0	-0.018	-0.013	5.187	0.314	0.314	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.025	0.004	7.027	-0.307	-0.307	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.093	0.040	10.717	0.109	0.109	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.921	-0.966	13.706	0.542	0.542	0.000	0.000	0.000	0.000
194	A	194	HIS	0	0.020	0.021	8.827	-0.193	-0.193	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.020	0.014	10.121	0.054	0.054	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.004	-0.002	12.359	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.971	-0.993	15.473	0.622	0.622	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.963	-0.990	9.714	1.836	1.836	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.025	-0.001	13.760	-0.079	-0.079	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.057	-0.026	16.108	-0.081	-0.081	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.893	0.966	12.845	-1.024	-1.024	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.901	-0.955	12.942	0.936	0.936	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.030	-0.016	17.467	-0.066	-0.066	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.841	0.918	20.539	-0.439	-0.439	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.971	-0.981	18.484	0.503	0.503	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.793	0.892	19.456	-0.399	-0.399	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.001	-0.006	21.853	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.057	0.036	24.802	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.821	0.887	26.719	-0.210	-0.210	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.853	-0.888	28.771	0.189	0.189	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.877	0.954	29.922	-0.145	-0.145	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.021	-0.029	25.919	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.026	0.004	28.986	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.012	-0.001	26.531	0.012	0.012	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.022	0.026	28.764	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.007	-0.008	28.721	0.012	0.012	0.000	0.000	0.000	0.000
217	A	217	SER	0	0.007	-0.010	29.424	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.090	0.045	30.423	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.074	-0.023	27.674	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.060	0.003	22.955	0.009	0.009	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.883	-0.916	21.300	0.256	0.256	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.056	0.017	23.049	0.015	0.015	0.000	0.000	0.000	0.000
223	A	223	SER	0	-0.010	-0.004	25.565	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.008	-0.024	20.765	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.011	0.010	21.271	0.023	0.023	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.005	-0.005	23.337	0.011	0.011	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.009	-0.001	25.223	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.001	0.020	19.180	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.017	0.001	23.269	0.011	0.011	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.027	0.013	25.365	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.925	0.981	23.849	-0.322	-0.322	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.060	-0.048	22.825	0.007	0.007	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.005	0.007	24.766	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.030	0.003	24.771	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.818	-0.906	27.893	0.161	0.161	0.000	0.000	0.000	0.000
236	A	236	HIS	0	0.025	0.011	29.068	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.031	-0.007	31.133	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.032	0.010	30.878	0.004	0.004	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.018	-0.017	32.249	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.000	-0.004	33.505	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.002	-0.006	35.464	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.827	-0.924	37.461	0.063	0.063	0.000	0.000	0.000	0.000
243	A	243	HIS	0	0.006	-0.004	35.995	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	GLY	0	-0.010	-0.001	40.813	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.047	-0.024	39.219	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.014	-0.011	36.251	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.852	0.929	35.416	-0.045	-0.045	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.024	-0.004	39.878	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.030	0.020	41.366	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.881	-0.942	34.400	0.077	0.077	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.868	0.933	37.497	-0.066	-0.066	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.953	-0.977	38.555	0.070	0.070	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.958	-0.970	36.506	0.079	0.079	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.014	-0.008	32.851	0.008	0.008	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.857	-0.950	34.851	0.095	0.095	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.011	-0.001	37.051	0.005	0.005	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.002	-0.004	33.094	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.007	-0.006	30.003	0.009	0.009	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.887	0.946	33.042	-0.100	-0.100	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.034	-0.002	35.290	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.044	-0.024	28.963	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.022	0.000	31.179	0.014	0.014	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.017	0.005	29.971	0.009	0.009	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.077	-0.049	32.263	-0.019	-0.019	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.004	0.011	33.768	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.047	-0.016	35.788	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.017	-0.005	37.424	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.008	-0.013	39.096	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.898	-0.939	41.204	0.057	0.057	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.011	-0.016	41.787	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.994	0.997	43.833	-0.057	-0.057	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.893	-0.954	45.365	0.036	0.036	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.832	0.941	42.409	-0.061	-0.061	0.000	0.000	0.000	0.000
274	A	274	PHE	0	0.036	0.003	38.456	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.035	0.033	43.858	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.901	0.942	46.617	-0.038	-0.038	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.036	-0.017	44.201	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.006	0.002	41.450	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.916	0.964	45.543	-0.021	-0.021	0.000	0.000	0.000	0.000
280	A	280	GLY	0	-0.050	-0.037	49.012	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.006	0.022	43.434	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.908	-0.984	45.557	0.009	0.009	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.820	-0.909	41.034	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	284	PRO	0	0.038	0.017	37.841	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.960	-0.988	35.144	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.902	-0.959	37.604	0.019	0.019	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.767	0.887	39.383	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.869	0.897	31.917	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.939	0.989	33.869	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	290	ILE	0	-0.019	0.004	37.021	0.006	0.006	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.025	0.001	35.838	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.025	0.006	34.568	0.006	0.006	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.898	0.930	35.205	-0.030	-0.030	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.851	-0.937	37.735	0.049	0.049	0.000	0.000	0.000	0.000
295	A	295	PHE	0	-0.007	0.001	32.129	0.004	0.004	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.052	0.020	33.203	0.007	0.007	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.010	0.022	35.682	0.004	0.004	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.034	-0.029	39.026	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	PHE	0	0.004	0.005	31.005	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.037	-0.026	36.508	0.006	0.006	0.000	0.000	0.000	0.000
301	A	301	GLN	0	-0.070	-0.024	37.381	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.021	0.020	36.832	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.005	-0.007	35.191	0.003	0.003	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.821	0.890	36.853	-0.073	-0.073	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.991	-0.993	39.993	0.077	0.077	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.882	0.929	38.634	-0.101	-0.101	0.000	0.000	0.000	0.000
307	A	307	GLY	0	0.006	0.055	37.052	0.007	0.007	0.000	0.000	0.000	0.000
308	A	308	PRO	0	-0.035	-0.029	36.052	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	309	PHE	0	0.024	-0.016	31.795	0.004	0.004	0.000	0.000	0.000	0.000
310	A	310	ARG	1	0.921	0.960	26.345	-0.234	-0.234	0.000	0.000	0.000	0.000
311	A	311	PHE	0	-0.029	-0.003	24.163	0.003	0.003	0.000	0.000	0.000	0.000
312	A	312	LEU	0	0.020	0.028	26.357	-0.012	-0.012	0.000	0.000	0.000	0.000
313	A	313	ALA	0	-0.014	-0.016	23.753	0.016	0.016	0.000	0.000	0.000	0.000
314	A	314	GLN	0	-0.046	-0.035	22.332	-0.046	-0.046	0.000	0.000	0.000	0.000
315	A	315	GLY	0	0.004	-0.011	20.937	0.034	0.034	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.059	-0.037	17.155	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.035	-0.017	16.271	0.053	0.053	0.000	0.000	0.000	0.000
318	A	318	TYR	0	0.033	0.003	7.393	-0.063	-0.063	0.000	0.000	0.000	0.000
319	A	319	PRO	0	-0.081	-0.073	13.108	-0.065	-0.065	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.815	-0.893	15.007	0.101	0.101	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.060	-0.022	11.916	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.115	-0.047	9.666	-0.047	-0.047	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.991	-0.978	13.419	-0.107	-0.107	0.000	0.000	0.000	0.000
324	A	341	GLY	0	-0.012	-0.021	30.169	0.003	0.003	0.000	0.000	0.000	0.000
325	A	342	LEU	0	-0.038	-0.014	30.995	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	343	PRO	0	-0.042	-0.031	33.500	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	344	GLU	-1	-0.898	-0.943	35.578	0.057	0.057	0.000	0.000	0.000	0.000
328	A	345	ASP	-1	-0.840	-0.903	36.736	0.082	0.082	0.000	0.000	0.000	0.000
329	A	346	LEU	0	-0.096	-0.035	34.381	0.005	0.005	0.000	0.000	0.000	0.000
330	A	347	GLU	-1	-0.893	-0.941	31.907	0.099	0.099	0.000	0.000	0.000	0.000
331	A	348	PHE	0	-0.058	-0.032	28.703	0.004	0.004	0.000	0.000	0.000	0.000
332	A	349	GLU	-1	-0.811	-0.890	23.624	0.261	0.261	0.000	0.000	0.000	0.000
333	A	350	LEU	0	0.007	-0.010	21.542	0.011	0.011	0.000	0.000	0.000	0.000
334	A	351	LEU	0	-0.014	-0.001	20.102	0.033	0.033	0.000	0.000	0.000	0.000
335	A	352	GLU	-1	-0.850	-0.919	17.697	0.267	0.267	0.000	0.000	0.000	0.000
336	A	353	PRO	0	0.011	-0.012	16.622	0.057	0.057	0.000	0.000	0.000	0.000
337	A	354	PHE	0	0.028	0.014	15.201	0.083	0.083	0.000	0.000	0.000	0.000
338	A	355	ARG	1	1.008	1.028	11.500	-0.540	-0.540	0.000	0.000	0.000	0.000
339	A	356	LEU	0	0.018	0.013	8.153	-0.038	-0.038	0.000	0.000	0.000	0.000
340	A	357	LEU	0	-0.001	0.021	10.110	0.070	0.070	0.000	0.000	0.000	0.000
341	A	358	PHE	0	0.057	0.033	10.155	-0.100	-0.100	0.000	0.000	0.000	0.000
342	A	359	LYS	1	0.989	0.980	14.485	-0.095	-0.095	0.000	0.000	0.000	0.000
343	A	360	ASP	-1	-0.899	-0.958	15.589	0.114	0.114	0.000	0.000	0.000	0.000
344	A	361	GLU	-1	-0.808	-0.907	12.316	0.545	0.545	0.000	0.000	0.000	0.000
345	A	362	VAL	0	0.007	0.005	15.228	0.030	0.030	0.000	0.000	0.000	0.000
346	A	363	ARG	1	0.837	0.908	17.976	-0.124	-0.124	0.000	0.000	0.000	0.000
347	A	364	GLU	-1	-0.858	-0.927	16.086	0.244	0.244	0.000	0.000	0.000	0.000
348	A	365	LEU	0	0.022	0.016	15.293	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	366	ALA	0	-0.007	-0.015	18.841	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	367	LEU	0	-0.047	-0.012	21.407	-0.020	-0.020	0.000	0.000	0.000	0.000
351	A	368	LEU	0	-0.007	0.000	17.467	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	369	LEU	0	-0.093	-0.048	21.335	0.000	0.000	0.000	0.000	0.000	0.000
353	A	370	GLY	0	-0.001	0.013	23.891	-0.014	-0.014	0.000	0.000	0.000	0.000
354	A	371	LEU	0	-0.030	-0.012	25.974	-0.017	-0.017	0.000	0.000	0.000	0.000
355	A	372	PRO	0	0.014	0.012	27.615	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	373	ASP	-1	-0.784	-0.923	27.869	0.119	0.119	0.000	0.000	0.000	0.000
357	A	374	THR	0	-0.046	-0.016	29.701	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	375	LEU	0	-0.003	-0.018	30.087	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	376	ARG	1	0.873	0.960	22.203	-0.157	-0.157	0.000	0.000	0.000	0.000
360	A	377	LEU	0	-0.011	-0.007	25.188	0.004	0.004	0.000	0.000	0.000	0.000
361	A	378	ARG	1	0.921	0.985	27.654	-0.098	-0.098	0.000	0.000	0.000	0.000
362	A	379	HIS	1	0.860	0.917	28.119	-0.027	-0.027	0.000	0.000	0.000	0.000
363	A	380	PRO	0	-0.035	-0.017	26.714	0.007	0.007	0.000	0.000	0.000	0.000
364	A	381	PHE	0	0.069	0.037	28.666	-0.012	-0.012	0.000	0.000	0.000	0.000
365	A	382	PRO	0	-0.005	0.002	30.491	0.009	0.009	0.000	0.000	0.000	0.000
366	A	383	GLY	0	0.084	0.047	30.876	0.003	0.003	0.000	0.000	0.000	0.000
367	A	384	PRO	0	-0.018	-0.024	32.326	0.001	0.001	0.000	0.000	0.000	0.000
368	A	385	GLY	0	0.007	0.004	34.790	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	386	LEU	0	0.012	-0.027	36.476	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	387	ALA	0	0.026	0.031	39.341	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	388	VAL	0	-0.052	-0.021	35.108	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	389	ARG	1	0.783	0.867	33.920	-0.029	-0.029	0.000	0.000	0.000	0.000
373	A	390	VAL	0	0.021	0.016	40.085	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	391	LEU	0	-0.006	-0.003	41.702	0.000	0.000	0.000	0.000	0.000	0.000
375	A	392	GLY	0	0.022	0.006	44.504	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	393	GLU	-1	-0.838	-0.905	45.581	0.017	0.017	0.000	0.000	0.000	0.000
377	A	394	VAL	0	-0.021	0.003	43.052	0.000	0.000	0.000	0.000	0.000	0.000
378	A	395	THR	0	0.020	0.008	46.458	0.001	0.001	0.000	0.000	0.000	0.000
379	A	396	GLU	-1	-0.806	-0.932	48.490	0.035	0.035	0.000	0.000	0.000	0.000
380	A	397	GLU	-1	-0.916	-0.958	49.962	0.016	0.016	0.000	0.000	0.000	0.000
381	A	398	ARG	1	0.901	0.954	48.070	-0.011	-0.011	0.000	0.000	0.000	0.000
382	A	399	LEU	0	0.009	0.006	43.545	0.000	0.000	0.000	0.000	0.000	0.000
383	A	400	GLU	-1	-0.892	-0.938	46.455	0.027	0.027	0.000	0.000	0.000	0.000
384	A	401	ILE	0	0.027	0.017	48.819	0.000	0.000	0.000	0.000	0.000	0.000
385	A	402	LEU	0	-0.035	-0.021	41.864	0.000	0.000	0.000	0.000	0.000	0.000
386	A	403	ARG	1	0.880	0.944	43.314	-0.036	-0.036	0.000	0.000	0.000	0.000
387	A	404	ARG	1	0.847	0.920	44.568	-0.021	-0.021	0.000	0.000	0.000	0.000
388	A	405	ALA	0	0.002	0.002	46.028	0.000	0.000	0.000	0.000	0.000	0.000
389	A	406	ASP	-1	-0.877	-0.941	39.609	0.031	0.031	0.000	0.000	0.000	0.000
390	A	407	ASP	-1	-0.904	-0.953	41.619	0.037	0.037	0.000	0.000	0.000	0.000
391	A	408	ILE	0	-0.001	-0.001	42.960	0.000	0.000	0.000	0.000	0.000	0.000
392	A	409	PHE	0	-0.021	-0.012	38.695	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	410	THR	0	-0.008	-0.016	37.429	0.000	0.000	0.000	0.000	0.000	0.000
394	A	411	SER	0	-0.013	-0.019	39.050	0.002	0.002	0.000	0.000	0.000	0.000
395	A	412	LEU	0	0.011	0.014	41.423	0.000	0.000	0.000	0.000	0.000	0.000
396	A	413	LEU	0	-0.016	-0.004	36.522	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	414	ARG	1	0.899	0.944	33.550	-0.055	-0.055	0.000	0.000	0.000	0.000
398	A	415	GLU	-1	-0.945	-0.946	38.091	0.023	0.023	0.000	0.000	0.000	0.000
399	A	416	TRP	0	-0.055	-0.027	40.318	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	417	GLY	0	-0.020	-0.005	36.273	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	418	LEU	0	-0.016	-0.030	34.951	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	419	TYR	0	-0.018	0.013	31.391	0.000	0.000	0.000	0.000	0.000	0.000
403	A	420	GLU	-1	-0.920	-0.987	29.557	0.054	0.054	0.000	0.000	0.000	0.000
404	A	421	LYS	1	0.889	0.961	29.427	-0.007	-0.007	0.000	0.000	0.000	0.000
405	A	422	VAL	0	-0.003	0.017	31.216	-0.009	-0.009	0.000	0.000	0.000	0.000
406	A	423	ALA	0	-0.016	-0.009	27.149	0.008	0.008	0.000	0.000	0.000	0.000
407	A	424	GLN	0	-0.060	-0.048	28.762	0.013	0.013	0.000	0.000	0.000	0.000
408	A	425	ALA	0	-0.023	-0.004	31.427	-0.007	-0.007	0.000	0.000	0.000	0.000
409	A	426	LEU	0	-0.074	-0.024	34.020	0.007	0.007	0.000	0.000	0.000	0.000
410	A	427	ALA	0	0.040	0.016	37.395	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	428	VAL	0	0.013	0.007	39.605	0.003	0.003	0.000	0.000	0.000	0.000
412	A	429	LEU	0	-0.021	-0.002	42.118	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	430	THR	0	0.036	0.011	45.636	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	431	PRO	0	-0.014	-0.008	47.559	0.000	0.000	0.000	0.000	0.000	0.000
415	A	432	VAL	0	-0.040	-0.007	50.948	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	445	GLY	0	0.007	-0.004	55.933	0.000	0.000	0.000	0.000	0.000	0.000
417	A	446	TYR	0	0.003	0.000	50.426	0.000	0.000	0.000	0.000	0.000	0.000
418	A	447	VAL	0	-0.014	0.003	48.041	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	448	LEU	0	0.016	-0.001	44.907	0.001	0.001	0.000	0.000	0.000	0.000
420	A	449	ALA	0	-0.010	-0.001	42.650	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	450	LEU	0	-0.008	-0.002	41.455	0.003	0.003	0.000	0.000	0.000	0.000
422	A	451	ARG	1	0.833	0.891	34.362	0.020	0.020	0.000	0.000	0.000	0.000
423	A	452	ALA	0	0.030	0.012	35.064	0.006	0.006	0.000	0.000	0.000	0.000
424	A	453	VAL	0	-0.023	0.007	30.206	-0.005	-0.005	0.000	0.000	0.000	0.000
425	A	454	THR	0	0.029	0.006	29.731	0.011	0.011	0.000	0.000	0.000	0.000
426	A	455	THR	0	-0.046	-0.037	24.694	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	456	GLU	-1	-0.856	-0.926	24.261	-0.080	-0.080	0.000	0.000	0.000	0.000
428	A	457	ASP	-1	-0.788	-0.863	20.821	-0.158	-0.158	0.000	0.000	0.000	0.000
429	A	458	PHE	0	-0.071	-0.035	18.680	-0.005	-0.005	0.000	0.000	0.000	0.000
430	A	459	MET	0	-0.119	-0.060	18.523	0.002	0.002	0.000	0.000	0.000	0.000
431	A	460	THR	0	-0.058	-0.050	22.418	0.016	0.016	0.000	0.000	0.000	0.000
432	A	461	ALA	0	-0.037	-0.035	25.914	0.007	0.007	0.000	0.000	0.000	0.000
433	A	462	ASP	-1	-0.860	-0.916	28.654	-0.082	-0.082	0.000	0.000	0.000	0.000
434	A	463	TRP	0	-0.015	-0.009	31.907	0.009	0.009	0.000	0.000	0.000	0.000
435	A	464	ALA	0	0.010	-0.012	34.452	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	465	ARG	1	0.928	0.984	35.494	0.056	0.056	0.000	0.000	0.000	0.000
437	A	466	LEU	0	0.021	0.007	36.702	0.001	0.001	0.000	0.000	0.000	0.000
438	A	467	PRO	0	0.019	0.005	39.046	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	468	LEU	0	0.059	0.010	42.224	0.002	0.002	0.000	0.000	0.000	0.000
440	A	469	GLU	-1	-0.913	-0.953	45.451	0.002	0.002	0.000	0.000	0.000	0.000
441	A	470	PHE	0	0.084	0.046	41.059	0.002	0.002	0.000	0.000	0.000	0.000
442	A	471	LEU	0	-0.045	-0.027	41.792	0.002	0.002	0.000	0.000	0.000	0.000
443	A	472	ASP	-1	-0.898	-0.942	45.245	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	473	GLU	-1	-0.905	-0.962	46.309	0.012	0.012	0.000	0.000	0.000	0.000
445	A	474	ALA	0	-0.014	-0.013	44.573	0.002	0.002	0.000	0.000	0.000	0.000
446	A	475	ALA	0	0.023	0.008	46.667	0.002	0.002	0.000	0.000	0.000	0.000
447	A	476	ARG	1	0.936	0.968	49.236	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	477	ARG	1	0.867	0.942	47.778	-0.014	-0.014	0.000	0.000	0.000	0.000
449	A	478	ILE	0	0.053	0.022	45.515	0.002	0.002	0.000	0.000	0.000	0.000
450	A	479	THR	0	-0.004	-0.002	50.050	0.001	0.001	0.000	0.000	0.000	0.000
451	A	480	ARG	1	0.904	0.963	53.368	-0.012	-0.012	0.000	0.000	0.000	0.000
452	A	481	ARG	1	0.850	0.923	51.220	-0.017	-0.017	0.000	0.000	0.000	0.000
453	A	482	VAL	0	-0.015	0.006	49.715	0.002	0.002	0.000	0.000	0.000	0.000
454	A	483	PRO	0	0.010	0.014	53.128	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	484	GLU	-1	-0.780	-0.880	53.586	0.014	0.014	0.000	0.000	0.000	0.000
456	A	485	ILE	0	-0.069	-0.027	49.349	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	486	GLY	0	0.022	0.014	52.846	0.000	0.000	0.000	0.000	0.000	0.000
458	A	487	ARG	1	0.893	0.926	51.831	0.005	0.005	0.000	0.000	0.000	0.000
459	A	488	VAL	0	0.034	0.036	46.733	0.001	0.001	0.000	0.000	0.000	0.000
460	A	489	VAL	0	-0.029	-0.004	44.742	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	490	TYR	0	-0.018	-0.033	38.118	0.004	0.004	0.000	0.000	0.000	0.000
462	A	491	ASP	-1	-0.794	-0.900	38.575	-0.027	-0.027	0.000	0.000	0.000	0.000
463	A	492	LEU	0	-0.027	-0.009	39.345	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	493	THR	0	-0.038	-0.015	36.113	-0.006	-0.006	0.000	0.000	0.000	0.000
465	A	494	SER	0	0.017	0.006	32.317	0.007	0.007	0.000	0.000	0.000	0.000
466	A	495	LYS	1	0.905	1.004	25.596	0.050	0.050	0.000	0.000	0.000	0.000
467	A	496	PRO	0	0.041	0.015	28.021	-0.005	-0.005	0.000	0.000	0.000	0.000
468	A	497	PRO	0	-0.001	-0.021	30.793	0.000	0.000	0.000	0.000	0.000	0.000
469	A	498	ALA	0	0.030	0.018	33.251	0.003	0.003	0.000	0.000	0.000	0.000
470	A	499	THR	0	0.004	-0.027	30.815	-0.006	-0.006	0.000	0.000	0.000	0.000
471	A	500	ILE	0	-0.024	-0.012	27.869	0.001	0.001	0.000	0.000	0.000	0.000
472	A	501	GLU	-1	-0.753	-0.860	32.123	0.020	0.020	0.000	0.000	0.000	0.000
473	A	502	TRP	0	0.013	0.000	34.248	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	503	GLU	-1	-0.810	-0.853	35.350	0.007	0.007	0.000	0.000	0.000	0.000

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