FMO DATABASE

FMODB ID: Z6ZLN

Calculation Name: 4ZHR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZHR

Chain ID: A

ChEMBL ID:

UniProt ID: P12497

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	553
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10734129.949724
FMO2-HF: Nuclear repulsion	10514441.151431
FMO2-HF: Total energy	-219688.798293
FMO2-MP2: Total energy	-220340.786358

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:PRO)

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

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.
-10.589	-4.39	5.003	-4.125	-7.072	-0.022

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : 0.003

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	SER	0	-0.013	-0.006	3.810	-2.229	0.476	-0.023	-1.315	-1.367	0.005
4	A	4	PRO	0	-0.032	-0.013	5.565	0.123	0.123	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.025	-0.009	8.218	0.028	0.028	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.945	-0.968	10.699	0.029	0.029	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.044	-0.021	12.958	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.016	-0.002	14.738	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.004	0.014	17.804	0.010	0.010	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.043	-0.019	18.858	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.957	0.971	21.907	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.003	-0.006	25.128	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.900	0.946	27.193	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.033	0.008	30.462	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.032	0.018	33.329	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.086	-0.018	31.182	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.766	-0.870	29.998	0.047	0.047	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.009	-0.018	26.903	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.039	-0.019	24.790	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.984	0.990	27.599	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.001	0.018	27.804	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.991	1.001	28.216	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.001	0.005	24.980	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.009	0.001	28.121	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.064	0.037	28.499	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.049	-0.032	24.558	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.033	0.016	28.557	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.818	-0.925	27.442	0.035	0.035	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.902	-0.953	25.637	0.029	0.029	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.926	0.953	23.890	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.006	0.003	22.598	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LYS	1	1.012	0.993	22.075	-0.045	-0.045	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.025	0.028	20.258	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.035	-0.029	18.217	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.006	0.012	17.246	0.016	0.016	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.918	-0.921	16.750	0.063	0.063	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.050	-0.025	13.091	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.062	-0.051	12.423	0.037	0.037	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.015	-0.021	12.858	0.026	0.026	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.907	-0.953	9.678	0.103	0.103	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.044	-0.021	7.911	0.037	0.037	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.806	-0.913	8.980	0.234	0.234	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.912	0.965	8.919	-0.114	-0.114	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.951	-0.970	4.370	0.172	0.317	-0.001	-0.012	-0.131	0.000
45	A	45	GLY	0	0.005	0.006	4.830	0.310	0.355	-0.001	-0.001	-0.043	0.000
46	A	46	LYS	1	0.846	0.923	3.502	-4.692	-4.110	0.006	-0.264	-0.324	0.002
47	A	47	ILE	0	-0.082	-0.034	8.301	-0.110	-0.110	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.044	0.036	11.630	0.014	0.014	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.877	0.940	14.058	-0.146	-0.146	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.071	-0.027	17.623	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.050	0.032	20.373	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.049	-0.034	23.962	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.846	-0.924	24.326	0.070	0.070	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.058	-0.022	22.119	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.016	0.011	25.778	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.064	-0.037	24.562	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.029	0.009	24.393	0.011	0.011	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.003	0.003	22.154	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.025	0.002	23.070	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.001	-0.015	19.575	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.007	-0.013	21.773	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.050	0.018	21.085	0.009	0.009	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.022	-0.004	21.235	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.990	1.002	21.060	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.888	0.943	14.753	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.954	0.978	20.995	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.839	-0.905	22.925	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.018	-0.002	20.455	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.007	0.001	22.642	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.966	0.982	17.300	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.042	0.018	18.751	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.890	0.931	16.573	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.950	0.985	14.527	-0.185	-0.185	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.062	-0.015	16.752	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.023	0.005	17.503	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.781	-0.856	20.362	0.043	0.043	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.042	0.008	17.639	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.809	0.869	23.170	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.878	-0.933	26.641	0.034	0.034	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.037	0.010	21.056	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.003	0.024	22.900	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.927	0.972	25.491	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.869	0.927	27.681	-0.043	-0.043	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.001	-0.011	22.803	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.021	0.024	24.707	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.846	-0.913	25.811	0.022	0.022	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.021	-0.021	21.096	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	TRP	0	0.026	0.012	25.003	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.954	-0.977	24.370	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.012	-0.010	22.991	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.001	0.013	22.485	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.037	0.007	25.417	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.005	-0.006	27.161	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.054	-0.016	24.454	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.004	0.010	23.028	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	HIS	0	0.079	0.038	26.353	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.048	0.029	28.069	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.020	0.014	28.997	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.005	-0.002	30.609	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.079	-0.016	25.610	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.956	0.979	29.435	0.040	0.040	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.035	-0.025	29.821	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.878	0.952	26.889	0.052	0.052	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.939	0.979	29.632	0.048	0.048	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.092	-0.072	25.087	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.016	-0.010	23.289	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.013	-0.006	17.703	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.022	-0.006	17.430	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.049	-0.023	12.889	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.845	-0.940	11.417	-0.201	-0.201	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.056	-0.041	8.657	-0.091	-0.091	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.103	0.049	9.625	0.035	0.035	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-1.054	-1.014	3.261	-0.730	0.139	0.041	-0.459	-0.451	-0.004
114	A	114	ALA	0	0.033	0.016	5.126	-0.175	-0.154	-0.001	-0.003	-0.016	0.000
115	A	115	TYR	0	0.035	-0.013	7.557	0.065	0.065	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.030	-0.022	6.893	-0.100	-0.100	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.119	0.066	3.251	1.437	1.832	0.009	-0.112	-0.291	0.000
118	A	118	VAL	0	-0.012	0.008	5.440	-0.474	-0.474	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.003	0.017	7.922	0.097	0.097	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.030	-0.016	10.091	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.775	-0.911	13.539	0.069	0.069	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.967	0.960	13.888	-0.105	-0.105	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.856	-0.902	17.024	0.067	0.067	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.025	-0.029	18.910	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.885	0.952	11.467	-0.170	-0.170	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.935	0.995	17.761	-0.063	-0.063	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.004	-0.002	20.712	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.081	-0.054	17.524	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.022	0.021	19.005	0.013	0.013	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.028	-0.012	15.711	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.008	-0.042	21.313	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.028	-0.013	19.038	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.023	-0.010	22.762	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.020	-0.064	26.218	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.015	-0.005	28.752	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.028	0.015	31.395	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.086	-0.032	32.691	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.896	-0.929	33.838	0.029	0.029	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.018	-0.008	28.883	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.025	0.055	28.469	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.003	0.004	26.210	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.008	0.000	20.027	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.870	0.920	21.478	-0.076	-0.076	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.005	0.002	15.603	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.035	0.009	15.791	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.013	0.013	12.130	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.050	-0.065	9.859	-0.088	-0.088	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.019	0.017	7.292	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.021	-0.010	10.413	-0.038	-0.038	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.017	0.030	12.002	0.038	0.038	0.000	0.000	0.000	0.000
151	A	151	MET	0	0.031	0.029	13.725	-0.037	-0.037	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.001	-0.004	15.275	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	TRP	0	-0.043	-0.017	17.081	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.803	0.867	19.395	-0.033	-0.033	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.038	0.017	19.782	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.036	-0.051	15.149	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.008	0.005	15.411	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.054	0.033	16.967	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.015	0.003	14.240	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.040	0.028	9.934	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLN	0	0.029	0.029	13.263	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	162	CYS	0	-0.039	-0.015	15.774	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.007	-0.021	11.435	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	MET	0	0.013	0.009	9.589	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.025	-0.023	12.674	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.964	0.973	15.108	0.028	0.028	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.009	0.023	9.004	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.009	-0.008	13.149	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.894	-0.936	15.140	-0.050	-0.050	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.032	-0.021	15.952	0.008	0.008	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.053	0.017	15.925	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.967	0.980	18.012	0.089	0.089	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.851	0.940	20.723	0.057	0.057	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.041	-0.019	19.071	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.018	0.002	20.368	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.019	0.023	23.420	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.902	-0.952	25.861	-0.059	-0.059	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.073	-0.028	20.947	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.015	0.000	23.283	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.011	-0.017	17.178	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.004	-0.005	19.823	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.012	-0.003	15.245	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.015	-0.020	16.591	0.018	0.018	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.080	-0.032	12.286	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.800	-0.909	12.504	-0.094	-0.094	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.899	-0.934	13.289	-0.125	-0.125	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.040	-0.024	12.642	0.006	0.006	0.000	0.000	0.000	0.000
188	A	188	TYR	0	0.013	0.008	15.975	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.028	-0.001	17.132	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.040	0.031	20.174	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.017	-0.014	23.887	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.830	-0.923	26.125	-0.048	-0.048	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.013	0.004	24.941	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.906	-0.922	28.137	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.080	0.026	26.006	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.005	0.011	24.509	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.060	0.030	24.034	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	HIS	0	-0.013	-0.002	22.026	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.989	0.966	20.310	0.074	0.074	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.004	0.005	18.949	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.844	0.915	18.522	0.078	0.078	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.029	-0.003	15.647	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.844	-0.912	14.277	-0.226	-0.226	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.881	-0.926	13.522	-0.125	-0.125	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.017	-0.004	13.214	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.807	0.863	10.291	0.242	0.242	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.006	-0.005	8.809	-0.066	-0.066	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.080	-0.052	9.449	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.004	-0.008	8.009	0.007	0.007	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.014	0.023	3.478	-0.394	-0.143	0.007	-0.049	-0.209	0.000
211	A	211	ARG	1	0.916	0.962	4.794	0.077	0.191	-0.001	-0.002	-0.110	0.000
212	A	212	TRP	0	-0.043	-0.012	6.698	0.097	0.097	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.007	-0.002	2.614	-0.390	-0.075	0.793	-0.420	-0.688	0.000
214	A	214	PHE	0	-0.028	-0.024	2.312	-2.532	-2.402	2.994	-1.117	-2.007	-0.025
215	A	215	THR	0	0.008	0.000	2.478	-0.435	0.195	1.181	-0.367	-1.443	0.000
216	A	216	THR	0	0.015	0.003	5.162	0.194	0.191	-0.001	-0.004	0.008	0.000
217	A	217	PRO	0	-0.014	-0.007	7.676	0.054	0.054	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.777	-0.890	10.056	-0.217	-0.217	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.857	0.925	13.000	0.192	0.192	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.929	0.966	13.062	0.139	0.139	0.000	0.000	0.000	0.000
221	A	221	HIS	0	0.007	0.026	14.279	0.011	0.011	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.020	0.031	15.672	0.025	0.025	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.949	0.966	19.138	0.114	0.114	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.947	-0.975	21.778	-0.079	-0.079	0.000	0.000	0.000	0.000
225	A	225	PRO	0	-0.032	0.009	24.772	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	PRO	0	-0.004	-0.003	27.078	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.023	-0.007	21.747	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.027	-0.005	20.945	0.006	0.006	0.000	0.000	0.000	0.000
229	A	229	TRP	0	0.053	0.002	19.546	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.008	0.003	20.461	0.006	0.006	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.019	-0.006	22.029	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.006	-0.010	24.383	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.919	-0.964	24.944	-0.048	-0.048	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.033	-0.022	24.025	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	HIS	0	-0.002	-0.003	27.465	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.031	0.016	30.276	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.866	-0.923	31.674	-0.035	-0.035	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.895	0.946	33.227	0.032	0.032	0.000	0.000	0.000	0.000
239	A	239	TRP	0	-0.004	0.009	29.842	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.001	-0.016	30.207	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.003	0.007	29.358	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.001	0.021	23.278	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.033	-0.001	28.836	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.002	0.012	28.228	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.030	0.021	28.720	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.033	-0.023	28.753	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	PRO	0	-0.028	-0.011	27.809	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.867	-0.911	30.436	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.806	0.907	28.180	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.801	-0.876	33.498	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.046	-0.032	33.232	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	TRP	0	0.026	0.010	30.300	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.014	-0.013	28.813	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.040	0.020	29.398	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.016	-0.027	22.745	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.877	-0.923	26.388	0.015	0.015	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.053	0.034	28.074	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.004	-0.003	25.851	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.898	0.951	20.912	-0.029	-0.029	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.009	0.022	25.880	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.012	0.002	28.907	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.013	-0.004	26.265	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.902	0.957	25.502	0.013	0.013	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.009	-0.008	27.148	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	ASN	0	0.011	-0.006	29.175	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	TRP	0	-0.023	0.028	25.390	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.060	0.028	28.471	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.084	-0.059	30.860	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	GLN	0	-0.026	-0.010	28.937	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.054	-0.015	30.567	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	TYR	0	0.003	0.004	32.334	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.003	-0.010	36.222	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	GLY	0	-0.008	-0.016	39.391	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.008	0.025	34.081	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.886	0.955	37.509	0.005	0.005	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.095	0.045	33.306	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.941	0.976	36.509	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	GLN	0	-0.008	-0.023	39.306	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.064	0.043	34.103	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	CYS	0	-0.073	-0.046	34.946	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.852	0.921	36.154	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.025	0.031	36.578	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.018	0.005	31.657	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.900	0.954	35.388	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.035	0.022	37.459	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.031	0.002	33.949	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.940	0.956	33.881	-0.020	-0.020	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.028	0.004	30.113	0.003	0.003	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.027	0.008	24.270	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.052	-0.036	26.974	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.833	-0.910	29.299	0.019	0.019	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.019	-0.008	32.865	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	VAL	0	-0.019	-0.028	34.176	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.008	0.007	36.356	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.006	-0.010	35.884	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	THR	0	0.042	0.014	39.766	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.841	-0.920	42.766	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.933	-0.977	44.491	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.074	-0.041	39.104	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.916	-0.964	39.647	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.045	0.031	40.801	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.786	-0.914	38.585	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.059	-0.039	34.109	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	ALA	0	-0.001	-0.005	37.622	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.900	-0.950	40.198	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.009	-0.021	35.670	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.806	0.867	33.502	0.005	0.005	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.907	-0.957	37.022	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	309	ILE	0	-0.003	0.013	37.407	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.068	-0.041	32.109	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.876	0.951	34.872	0.010	0.010	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.963	-0.960	37.377	-0.016	-0.016	0.000	0.000	0.000	0.000
313	A	313	PRO	0	-0.007	-0.015	35.932	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	VAL	0	0.027	0.019	34.039	0.001	0.001	0.000	0.000	0.000	0.000
315	A	315	HIS	0	-0.041	-0.026	33.962	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	316	GLY	0	0.038	0.023	34.668	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.023	-0.007	34.817	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	TYR	0	-0.033	-0.035	29.357	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	TYR	0	0.035	0.017	33.460	0.003	0.003	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.812	-0.906	34.876	-0.030	-0.030	0.000	0.000	0.000	0.000
321	A	321	PRO	0	-0.048	-0.024	35.256	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.079	-0.033	38.070	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.902	0.953	41.057	0.026	0.026	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.915	-0.958	41.786	-0.018	-0.018	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.035	-0.016	38.506	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	ILE	0	0.001	0.014	42.746	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	ALA	0	-0.001	0.003	43.788	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.906	-0.943	45.406	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	329	ILE	0	-0.012	-0.011	47.091	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	GLN	0	0.089	0.064	48.161	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.860	0.939	50.576	0.006	0.006	0.000	0.000	0.000	0.000
332	A	332	GLN	0	0.007	-0.001	48.810	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.018	0.008	52.667	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	GLN	0	0.033	-0.007	52.071	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.006	0.008	51.852	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	GLN	0	-0.062	-0.026	47.884	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	TRP	0	0.023	0.011	47.647	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	THR	0	-0.024	-0.009	45.450	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	TYR	0	0.017	0.014	39.199	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	GLN	0	-0.034	-0.037	42.557	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	341	ILE	0	0.012	0.018	38.942	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	TYR	0	0.044	0.024	40.543	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	GLN	0	0.001	-0.008	39.048	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.912	-0.958	43.033	-0.020	-0.020	0.000	0.000	0.000	0.000
345	A	345	PRO	0	0.037	-0.001	44.552	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	PHE	0	-0.012	-0.006	45.576	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.928	0.978	41.065	0.023	0.023	0.000	0.000	0.000	0.000
348	A	348	ASN	0	0.004	-0.003	40.308	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.050	-0.011	35.825	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	350	LYS	1	0.928	0.947	34.715	0.018	0.018	0.000	0.000	0.000	0.000
351	A	351	THR	0	0.016	0.006	37.586	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.018	0.019	38.634	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	LYS	1	0.926	0.961	40.458	0.010	0.010	0.000	0.000	0.000	0.000
354	A	354	TYR	0	-0.074	-0.069	39.494	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	ALA	0	-0.003	-0.004	44.213	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	ARG	1	0.835	0.929	45.795	0.007	0.007	0.000	0.000	0.000	0.000
357	A	357	MET	0	-0.002	0.001	47.420	0.000	0.000	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.923	0.953	42.640	0.004	0.004	0.000	0.000	0.000	0.000
359	A	359	GLY	0	0.040	0.019	49.473	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	ALA	0	0.029	0.041	53.091	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	HIS	0	0.073	0.049	56.568	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	THR	0	-0.025	-0.008	54.571	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	ASN	0	0.038	0.030	57.186	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	ASP	-1	-0.819	-0.930	55.773	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	365	VAL	0	0.033	0.020	55.223	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	366	LYS	1	0.943	0.978	54.339	0.004	0.004	0.000	0.000	0.000	0.000
367	A	367	GLN	0	-0.007	-0.013	51.609	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	368	LEU	0	0.021	0.019	50.396	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	THR	0	0.009	-0.001	50.278	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	370	GLU	-1	-0.896	-0.959	47.781	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	371	ALA	0	-0.089	-0.043	46.204	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	VAL	0	0.064	0.033	45.348	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	373	GLN	0	0.024	0.017	45.153	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	374	LYS	1	0.894	0.959	41.880	0.007	0.007	0.000	0.000	0.000	0.000
375	A	375	ILE	0	0.053	0.032	40.594	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	376	ALA	0	-0.005	0.002	40.653	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	377	THR	0	-0.016	-0.019	37.635	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.831	-0.907	36.347	-0.017	-0.017	0.000	0.000	0.000	0.000
379	A	379	SER	0	-0.011	-0.024	35.741	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	380	ILE	0	-0.016	0.005	36.109	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.050	-0.019	31.505	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	382	ILE	0	-0.055	-0.017	31.673	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	383	TRP	0	-0.032	-0.034	32.198	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	384	GLY	0	-0.020	0.012	34.768	0.000	0.000	0.000	0.000	0.000	0.000
385	A	385	LYS	1	0.907	0.953	35.766	0.022	0.022	0.000	0.000	0.000	0.000
386	A	386	THR	0	0.004	-0.004	39.443	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	PRO	0	-0.052	-0.029	41.630	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	LYS	1	0.901	0.950	43.852	0.015	0.015	0.000	0.000	0.000	0.000
389	A	389	PHE	0	0.011	-0.004	44.897	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	LYS	1	0.911	0.967	49.046	0.014	0.014	0.000	0.000	0.000	0.000
391	A	391	LEU	0	0.010	0.000	50.162	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	PRO	0	0.034	0.037	52.890	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	ILE	0	-0.009	-0.027	55.933	0.001	0.001	0.000	0.000	0.000	0.000
394	A	394	GLN	0	0.029	0.014	58.365	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.982	0.963	58.767	0.009	0.009	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.855	-0.913	61.386	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	397	THR	0	-0.027	-0.015	61.436	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	TRP	0	0.010	-0.006	55.221	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	GLU	-1	-0.947	-0.970	60.534	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	400	ALA	0	0.036	0.045	63.003	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	TRP	0	-0.010	-0.007	57.510	0.000	0.000	0.000	0.000	0.000	0.000
402	A	402	TRP	0	-0.053	-0.040	59.209	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	THR	0	-0.057	-0.044	60.993	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	GLU	-1	-0.851	-0.931	64.394	-0.004	-0.004	0.000	0.000	0.000	0.000
405	A	405	TYR	0	-0.069	-0.009	57.323	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	TRP	0	0.040	0.008	58.750	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	GLN	0	-0.084	-0.029	55.930	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	ALA	0	0.032	0.012	56.098	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	THR	0	-0.028	-0.023	54.435	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	TRP	0	0.037	0.006	49.093	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	ILE	0	-0.027	-0.006	51.166	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	PRO	0	-0.021	-0.007	47.573	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.835	-0.917	50.024	-0.013	-0.013	0.000	0.000	0.000	0.000
414	A	414	TRP	0	-0.052	-0.032	50.465	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	415	GLU	-1	-0.913	-0.946	52.795	-0.012	-0.012	0.000	0.000	0.000	0.000
416	A	416	PHE	0	-0.031	-0.029	54.593	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	VAL	0	0.015	0.023	53.221	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	ASN	0	-0.010	-0.017	56.481	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	THR	0	-0.022	-0.023	54.976	0.000	0.000	0.000	0.000	0.000	0.000
420	A	420	PRO	0	-0.030	0.010	56.870	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	PRO	0	-0.019	-0.007	55.758	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	LEU	0	0.018	-0.008	57.283	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	VAL	0	-0.023	-0.012	55.557	0.000	0.000	0.000	0.000	0.000	0.000
424	A	424	LYS	1	0.951	0.961	58.851	0.005	0.005	0.000	0.000	0.000	0.000
425	A	425	LEU	0	0.013	0.018	62.169	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	TRP	0	-0.047	-0.032	61.406	0.000	0.000	0.000	0.000	0.000	0.000
427	A	427	TYR	0	0.006	-0.001	65.353	0.000	0.000	0.000	0.000	0.000	0.000
428	A	428	GLN	0	-0.049	-0.035	67.596	0.000	0.000	0.000	0.000	0.000	0.000
429	A	429	LEU	0	-0.014	0.019	69.469	0.000	0.000	0.000	0.000	0.000	0.000
430	A	430	GLU	-1	-0.925	-0.969	71.923	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	431	LYS	1	0.916	0.954	71.144	0.004	0.004	0.000	0.000	0.000	0.000
432	A	432	GLU	-1	-0.942	-0.972	75.016	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	433	PRO	0	-0.036	-0.016	78.748	0.000	0.000	0.000	0.000	0.000	0.000
434	A	434	ILE	0	0.023	0.014	78.847	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	ILE	0	0.016	0.008	82.588	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	GLY	0	-0.007	0.003	86.345	0.000	0.000	0.000	0.000	0.000	0.000
437	A	437	ALA	0	-0.008	-0.004	83.458	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	GLU	-1	-0.869	-0.923	85.160	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	439	THR	0	0.015	-0.010	83.447	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	PHE	0	-0.043	-0.033	81.098	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	TYR	0	-0.016	0.000	81.402	0.000	0.000	0.000	0.000	0.000	0.000
442	A	442	VAL	0	-0.025	-0.030	76.713	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	ASP	-1	-0.768	-0.881	77.857	0.000	0.000	0.000	0.000	0.000	0.000
444	A	444	GLY	0	-0.058	-0.047	76.423	0.000	0.000	0.000	0.000	0.000	0.000
445	A	445	ALA	0	0.033	0.028	76.019	0.000	0.000	0.000	0.000	0.000	0.000
446	A	446	ALA	0	-0.018	-0.043	73.184	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	ASN	0	-0.005	0.009	75.168	0.000	0.000	0.000	0.000	0.000	0.000
448	A	448	ARG	1	0.911	0.933	70.818	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.917	-0.950	71.560	0.002	0.002	0.000	0.000	0.000	0.000
450	A	450	THR	0	-0.020	-0.010	73.762	0.000	0.000	0.000	0.000	0.000	0.000
451	A	451	LYS	1	0.902	0.962	66.503	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	452	LEU	0	0.002	0.009	72.647	0.000	0.000	0.000	0.000	0.000	0.000
453	A	453	GLY	0	0.040	0.017	75.960	0.000	0.000	0.000	0.000	0.000	0.000
454	A	454	LYS	1	0.903	0.981	77.082	0.000	0.000	0.000	0.000	0.000	0.000
455	A	455	ALA	0	0.069	0.028	76.592	0.000	0.000	0.000	0.000	0.000	0.000
456	A	456	GLY	0	-0.002	0.000	78.720	0.000	0.000	0.000	0.000	0.000	0.000
457	A	457	TYR	0	-0.045	-0.036	80.850	0.000	0.000	0.000	0.000	0.000	0.000
458	A	458	VAL	0	0.002	-0.001	83.070	0.000	0.000	0.000	0.000	0.000	0.000
459	A	459	THR	0	-0.001	0.004	85.219	0.000	0.000	0.000	0.000	0.000	0.000
460	A	460	ASP	-1	-0.822	-0.905	87.393	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	461	ARG	1	0.866	0.943	88.498	0.002	0.002	0.000	0.000	0.000	0.000
462	A	462	GLY	0	-0.005	0.004	91.345	0.000	0.000	0.000	0.000	0.000	0.000
463	A	463	ARG	1	0.829	0.913	86.309	0.002	0.002	0.000	0.000	0.000	0.000
464	A	464	GLN	0	0.010	-0.002	87.420	0.000	0.000	0.000	0.000	0.000	0.000
465	A	465	LYS	1	0.871	0.941	82.457	0.001	0.001	0.000	0.000	0.000	0.000
466	A	466	VAL	0	0.016	0.008	82.683	0.000	0.000	0.000	0.000	0.000	0.000
467	A	467	VAL	0	-0.029	-0.013	79.150	0.000	0.000	0.000	0.000	0.000	0.000
468	A	468	PRO	0	-0.028	-0.009	79.839	0.000	0.000	0.000	0.000	0.000	0.000
469	A	469	LEU	0	0.003	-0.003	74.124	0.000	0.000	0.000	0.000	0.000	0.000
470	A	470	THR	0	-0.011	-0.022	74.459	0.000	0.000	0.000	0.000	0.000	0.000
471	A	471	ASP	-1	-0.893	-0.936	68.392	0.001	0.001	0.000	0.000	0.000	0.000
472	A	472	THR	0	-0.040	-0.014	69.481	0.000	0.000	0.000	0.000	0.000	0.000
473	A	473	THR	0	-0.027	-0.043	66.717	0.000	0.000	0.000	0.000	0.000	0.000
474	A	474	ASN	0	0.104	0.019	69.934	0.000	0.000	0.000	0.000	0.000	0.000
475	A	475	GLN	0	0.043	0.039	64.496	0.000	0.000	0.000	0.000	0.000	0.000
476	A	476	LYS	1	0.925	0.964	64.688	0.000	0.000	0.000	0.000	0.000	0.000
477	A	477	THR	0	-0.005	0.010	69.299	0.000	0.000	0.000	0.000	0.000	0.000
478	A	478	GLU	-1	-0.767	-0.835	70.970	0.000	0.000	0.000	0.000	0.000	0.000
479	A	479	LEU	0	-0.029	-0.012	66.407	0.000	0.000	0.000	0.000	0.000	0.000
480	A	480	GLN	0	0.015	0.008	71.039	0.000	0.000	0.000	0.000	0.000	0.000
481	A	481	ALA	0	0.011	0.012	73.318	0.000	0.000	0.000	0.000	0.000	0.000
482	A	482	ILE	0	0.024	0.009	71.976	0.000	0.000	0.000	0.000	0.000	0.000
483	A	483	HIS	0	-0.009	-0.010	72.354	0.000	0.000	0.000	0.000	0.000	0.000
484	A	484	LEU	0	-0.029	-0.018	74.275	0.000	0.000	0.000	0.000	0.000	0.000
485	A	485	ALA	0	0.006	0.018	77.891	0.000	0.000	0.000	0.000	0.000	0.000
486	A	486	LEU	0	-0.018	0.004	72.988	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	GLN	0	-0.018	-0.006	76.111	0.000	0.000	0.000	0.000	0.000	0.000
488	A	488	ASP	-1	-0.854	-0.898	78.451	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	489	SER	0	-0.040	-0.042	79.970	0.000	0.000	0.000	0.000	0.000	0.000
490	A	490	GLY	0	-0.009	-0.005	81.774	0.000	0.000	0.000	0.000	0.000	0.000
491	A	491	LEU	0	0.000	-0.003	78.718	0.000	0.000	0.000	0.000	0.000	0.000
492	A	492	GLU	-1	-0.859	-0.928	79.335	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	493	VAL	0	-0.044	-0.023	78.204	0.000	0.000	0.000	0.000	0.000	0.000
494	A	494	ASN	0	0.036	0.023	79.292	0.000	0.000	0.000	0.000	0.000	0.000
495	A	495	ILE	0	-0.013	-0.004	76.112	0.000	0.000	0.000	0.000	0.000	0.000
496	A	496	VAL	0	0.009	0.009	77.784	0.000	0.000	0.000	0.000	0.000	0.000
497	A	497	THR	0	0.011	0.008	73.682	0.000	0.000	0.000	0.000	0.000	0.000
498	A	498	ASP	-1	-0.825	-0.920	76.209	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	499	SER	0	-0.050	-0.072	71.113	0.000	0.000	0.000	0.000	0.000	0.000
500	A	500	GLN	0	-0.004	-0.025	68.595	0.000	0.000	0.000	0.000	0.000	0.000
501	A	501	TYR	0	-0.032	-0.014	63.310	0.000	0.000	0.000	0.000	0.000	0.000
502	A	502	ALA	0	0.010	-0.006	66.658	0.000	0.000	0.000	0.000	0.000	0.000
503	A	503	LEU	0	0.037	0.024	68.528	0.000	0.000	0.000	0.000	0.000	0.000
504	A	504	GLY	0	0.016	0.006	65.486	0.000	0.000	0.000	0.000	0.000	0.000
505	A	505	ILE	0	-0.070	-0.040	63.269	0.000	0.000	0.000	0.000	0.000	0.000
506	A	506	ILE	0	0.004	-0.001	64.274	0.000	0.000	0.000	0.000	0.000	0.000
507	A	507	GLN	0	0.040	0.026	65.739	0.000	0.000	0.000	0.000	0.000	0.000
508	A	508	ALA	0	-0.086	-0.033	60.828	0.000	0.000	0.000	0.000	0.000	0.000
509	A	509	GLN	0	0.017	0.008	62.085	0.000	0.000	0.000	0.000	0.000	0.000
510	A	510	PRO	0	-0.038	0.002	60.918	0.000	0.000	0.000	0.000	0.000	0.000
511	A	511	ASP	-1	-0.746	-0.900	59.600	-0.005	-0.005	0.000	0.000	0.000	0.000
512	A	512	LYS	1	0.909	0.953	56.168	0.005	0.005	0.000	0.000	0.000	0.000
513	A	513	SER	0	0.007	-0.053	59.207	0.000	0.000	0.000	0.000	0.000	0.000
514	A	514	GLU	-1	-0.946	-0.961	54.303	-0.002	-0.002	0.000	0.000	0.000	0.000
515	A	515	SER	0	-0.062	-0.016	58.774	0.000	0.000	0.000	0.000	0.000	0.000
516	A	516	GLU	-1	-0.848	-0.923	62.319	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	517	LEU	0	-0.031	-0.001	64.985	0.000	0.000	0.000	0.000	0.000	0.000
518	A	518	VAL	0	0.005	-0.013	63.494	0.000	0.000	0.000	0.000	0.000	0.000
519	A	519	SER	0	0.024	-0.015	63.083	0.000	0.000	0.000	0.000	0.000	0.000
520	A	520	GLN	0	-0.006	0.004	65.182	0.000	0.000	0.000	0.000	0.000	0.000
521	A	521	ILE	0	0.009	0.005	68.383	0.000	0.000	0.000	0.000	0.000	0.000
522	A	522	ILE	0	-0.033	-0.007	63.329	0.000	0.000	0.000	0.000	0.000	0.000
523	A	523	GLU	-1	-0.929	-0.971	67.180	-0.004	-0.004	0.000	0.000	0.000	0.000
524	A	524	GLN	0	-0.079	-0.043	69.269	0.000	0.000	0.000	0.000	0.000	0.000
525	A	525	LEU	0	-0.013	-0.011	68.789	0.000	0.000	0.000	0.000	0.000	0.000
526	A	526	ILE	0	-0.067	-0.019	66.293	0.000	0.000	0.000	0.000	0.000	0.000
527	A	527	LYS	1	0.910	0.957	70.725	0.003	0.003	0.000	0.000	0.000	0.000
528	A	528	LYS	1	0.792	0.926	74.053	0.002	0.002	0.000	0.000	0.000	0.000
529	A	529	GLU	-1	-0.951	-0.968	74.976	-0.003	-0.003	0.000	0.000	0.000	0.000
530	A	530	LYS	1	0.923	0.966	76.265	0.003	0.003	0.000	0.000	0.000	0.000
531	A	531	VAL	0	0.026	0.000	74.322	0.000	0.000	0.000	0.000	0.000	0.000
532	A	532	TYR	0	0.016	0.032	75.043	0.000	0.000	0.000	0.000	0.000	0.000
533	A	533	LEU	0	-0.029	-0.014	71.417	0.000	0.000	0.000	0.000	0.000	0.000
534	A	534	ALA	0	0.021	0.010	74.676	0.000	0.000	0.000	0.000	0.000	0.000
535	A	535	TRP	0	-0.032	-0.025	73.315	0.000	0.000	0.000	0.000	0.000	0.000
536	A	536	VAL	0	-0.007	-0.017	75.821	0.000	0.000	0.000	0.000	0.000	0.000
537	A	537	PRO	0	-0.057	-0.017	77.020	0.000	0.000	0.000	0.000	0.000	0.000
538	A	538	ALA	0	0.093	0.036	77.176	0.000	0.000	0.000	0.000	0.000	0.000
539	A	539	HIS	0	-0.052	-0.008	79.031	0.000	0.000	0.000	0.000	0.000	0.000
540	A	540	LYS	1	0.932	0.943	80.785	0.000	0.000	0.000	0.000	0.000	0.000
541	A	541	GLY	0	0.016	0.020	84.005	0.000	0.000	0.000	0.000	0.000	0.000
542	A	542	ILE	0	-0.015	0.008	82.590	0.000	0.000	0.000	0.000	0.000	0.000
543	A	543	GLY	0	0.075	0.022	85.987	0.000	0.000	0.000	0.000	0.000	0.000
544	A	544	GLY	0	0.024	0.005	86.374	0.000	0.000	0.000	0.000	0.000	0.000
545	A	545	ASN	0	-0.018	-0.034	80.029	0.000	0.000	0.000	0.000	0.000	0.000
546	A	546	GLU	-1	-0.905	-0.936	83.728	0.000	0.000	0.000	0.000	0.000	0.000
547	A	547	GLN	0	-0.054	-0.041	86.330	0.000	0.000	0.000	0.000	0.000	0.000
548	A	548	VAL	0	-0.015	0.001	82.155	0.000	0.000	0.000	0.000	0.000	0.000
549	A	549	ASP	-1	-0.804	-0.897	80.779	0.000	0.000	0.000	0.000	0.000	0.000
550	A	550	LYS	1	0.930	0.977	83.078	0.000	0.000	0.000	0.000	0.000	0.000
551	A	551	LEU	0	-0.054	-0.031	85.659	0.000	0.000	0.000	0.000	0.000	0.000
552	A	552	VAL	0	-0.084	-0.020	80.163	0.000	0.000	0.000	0.000	0.000	0.000
553	A	553	SER	0	-0.091	-0.050	80.888	0.000	0.000	0.000	0.000	0.000	0.000

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