FMO DATABASE

FMODB ID: 764QK

Calculation Name: 5B86-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B86

Chain ID: A

ChEMBL ID:

UniProt ID: Q61333

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	584
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10361023.692378
FMO2-HF: Nuclear repulsion	10129613.589018
FMO2-HF: Total energy	-231410.10336
FMO2-MP2: Total energy	-232089.77877

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:67:ASP)

Summations of interaction energy for fragment #1(A:67:ASP)

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.
119.701	123.215	-0.012	-1.991	-1.51	0.009

Interaction energy analysis for fragmet #1(A:67:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.951 / q_NPA : -0.989

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	69	PRO	0	-0.055	-0.043	3.835	1.796	5.310	-0.012	-1.991	-1.510	0.009
4	A	70	LEU	0	0.018	-0.013	6.135	-0.758	-0.758	0.000	0.000	0.000	0.000
5	A	71	PRO	0	-0.049	-0.011	9.001	-1.566	-1.566	0.000	0.000	0.000	0.000
6	A	72	THR	0	-0.058	-0.026	11.857	-1.331	-1.331	0.000	0.000	0.000	0.000
7	A	73	VAL	0	0.030	-0.008	14.012	0.684	0.684	0.000	0.000	0.000	0.000
8	A	74	GLU	-1	-0.949	-0.977	16.508	15.090	15.090	0.000	0.000	0.000	0.000
9	A	75	GLU	-1	-0.783	-0.882	10.788	23.240	23.240	0.000	0.000	0.000	0.000
10	A	76	LEU	0	-0.002	0.002	11.630	0.190	0.190	0.000	0.000	0.000	0.000
11	A	77	LYS	1	0.819	0.880	13.365	-14.556	-14.556	0.000	0.000	0.000	0.000
12	A	78	GLU	-1	-0.876	-0.935	14.212	17.459	17.459	0.000	0.000	0.000	0.000
13	A	79	ALA	0	-0.028	-0.010	11.062	0.029	0.029	0.000	0.000	0.000	0.000
14	A	80	LEU	0	-0.049	-0.036	13.006	-0.181	-0.181	0.000	0.000	0.000	0.000
15	A	81	GLU	-1	-0.805	-0.886	15.471	13.696	13.696	0.000	0.000	0.000	0.000
16	A	82	HIS	0	-0.134	-0.043	14.065	-1.180	-1.180	0.000	0.000	0.000	0.000
17	A	83	GLY	0	0.030	0.014	15.300	0.630	0.630	0.000	0.000	0.000	0.000
18	A	84	ARG	1	0.875	0.949	8.472	-26.053	-26.053	0.000	0.000	0.000	0.000
19	A	85	LEU	0	0.065	0.017	12.230	0.392	0.392	0.000	0.000	0.000	0.000
20	A	86	GLU	-1	-0.900	-0.960	5.637	42.350	42.350	0.000	0.000	0.000	0.000
21	A	87	VAL	0	0.015	0.002	8.135	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	88	ALA	0	0.009	0.008	9.916	-1.426	-1.426	0.000	0.000	0.000	0.000
23	A	89	TRP	0	-0.023	-0.018	6.338	-3.933	-3.933	0.000	0.000	0.000	0.000
24	A	90	GLN	0	0.045	0.015	7.356	-3.312	-3.312	0.000	0.000	0.000	0.000
25	A	91	VAL	0	-0.007	0.007	11.903	-1.402	-1.402	0.000	0.000	0.000	0.000
26	A	92	LEU	0	-0.023	0.007	15.086	-1.130	-1.130	0.000	0.000	0.000	0.000
27	A	93	ALA	0	-0.009	0.003	13.144	-0.910	-0.910	0.000	0.000	0.000	0.000
28	A	94	LEU	0	0.021	0.011	14.573	-1.089	-1.089	0.000	0.000	0.000	0.000
29	A	95	GLU	-1	-0.750	-0.831	17.311	12.685	12.685	0.000	0.000	0.000	0.000
30	A	96	ARG	1	0.833	0.869	18.111	-15.317	-15.317	0.000	0.000	0.000	0.000
31	A	97	GLN	0	-0.032	-0.025	14.195	-1.037	-1.037	0.000	0.000	0.000	0.000
32	A	98	LEU	0	-0.059	-0.009	19.538	-0.675	-0.675	0.000	0.000	0.000	0.000
33	A	99	GLU	-1	-0.858	-0.917	22.596	12.075	12.075	0.000	0.000	0.000	0.000
34	A	100	ALA	0	-0.024	-0.017	21.683	-0.528	-0.528	0.000	0.000	0.000	0.000
35	A	101	ALA	0	-0.014	-0.032	22.977	-0.498	-0.498	0.000	0.000	0.000	0.000
36	A	102	ALA	0	-0.004	-0.001	24.708	-0.475	-0.475	0.000	0.000	0.000	0.000
37	A	103	ALA	0	-0.010	0.016	27.266	-0.451	-0.451	0.000	0.000	0.000	0.000
38	A	104	ALA	0	-0.014	0.001	26.565	-0.225	-0.225	0.000	0.000	0.000	0.000
39	A	105	GLY	0	-0.051	-0.017	28.664	-0.305	-0.305	0.000	0.000	0.000	0.000
40	A	106	GLY	0	-0.061	-0.049	31.102	-0.141	-0.141	0.000	0.000	0.000	0.000
41	A	107	MET	0	-0.040	-0.015	26.467	0.592	0.592	0.000	0.000	0.000	0.000
42	A	108	SER	0	-0.014	-0.001	30.222	-0.292	-0.292	0.000	0.000	0.000	0.000
43	A	109	ASN	0	0.055	0.014	31.099	0.465	0.465	0.000	0.000	0.000	0.000
44	A	110	GLU	-1	-0.878	-0.940	32.355	9.120	9.120	0.000	0.000	0.000	0.000
45	A	111	GLU	-1	-0.854	-0.908	26.601	11.925	11.925	0.000	0.000	0.000	0.000
46	A	112	LEU	0	-0.006	-0.008	27.256	0.450	0.450	0.000	0.000	0.000	0.000
47	A	113	VAL	0	0.047	0.022	27.853	0.337	0.337	0.000	0.000	0.000	0.000
48	A	114	TRP	0	0.026	0.015	25.204	0.060	0.060	0.000	0.000	0.000	0.000
49	A	115	ARG	1	0.876	0.902	21.700	-12.922	-12.922	0.000	0.000	0.000	0.000
50	A	116	GLN	0	0.005	0.008	23.663	0.650	0.650	0.000	0.000	0.000	0.000
51	A	117	SER	0	0.018	0.015	25.428	0.199	0.199	0.000	0.000	0.000	0.000
52	A	118	LYS	1	0.852	0.927	22.194	-11.717	-11.717	0.000	0.000	0.000	0.000
53	A	119	VAL	0	0.032	0.019	20.155	0.477	0.477	0.000	0.000	0.000	0.000
54	A	120	GLU	-1	-0.755	-0.844	21.807	12.766	12.766	0.000	0.000	0.000	0.000
55	A	121	ALA	0	-0.030	-0.001	23.951	-0.105	-0.105	0.000	0.000	0.000	0.000
56	A	122	LEU	0	0.001	0.006	16.322	0.098	0.098	0.000	0.000	0.000	0.000
57	A	123	TYR	0	0.002	-0.020	19.866	0.419	0.419	0.000	0.000	0.000	0.000
58	A	124	VAL	0	-0.026	-0.013	21.382	-0.101	-0.101	0.000	0.000	0.000	0.000
59	A	125	LEU	0	0.016	0.022	18.767	-0.110	-0.110	0.000	0.000	0.000	0.000
60	A	126	LEU	0	-0.005	-0.006	16.177	0.107	0.107	0.000	0.000	0.000	0.000
61	A	127	CYS	0	-0.061	-0.047	19.327	-0.159	-0.159	0.000	0.000	0.000	0.000
62	A	128	ASP	-1	-0.867	-0.932	22.489	11.876	11.876	0.000	0.000	0.000	0.000
63	A	129	GLN	0	-0.022	-0.002	17.950	0.002	0.002	0.000	0.000	0.000	0.000
64	A	130	VAL	0	-0.034	-0.007	19.207	0.027	0.027	0.000	0.000	0.000	0.000
65	A	131	LEU	0	-0.021	-0.023	20.802	-0.397	-0.397	0.000	0.000	0.000	0.000
66	A	132	GLY	0	-0.022	-0.006	23.650	-0.366	-0.366	0.000	0.000	0.000	0.000
67	A	133	VAL	0	-0.021	0.000	19.006	-0.194	-0.194	0.000	0.000	0.000	0.000
68	A	134	LEU	0	-0.045	-0.033	22.009	-0.424	-0.424	0.000	0.000	0.000	0.000
69	A	135	ARG	1	0.819	0.905	24.868	-11.030	-11.030	0.000	0.000	0.000	0.000
70	A	136	ARG	1	0.758	0.845	26.467	-10.248	-10.248	0.000	0.000	0.000	0.000
71	A	137	PRO	0	0.066	0.049	24.496	0.255	0.255	0.000	0.000	0.000	0.000
72	A	138	LEU	0	-0.148	-0.078	25.212	0.006	0.006	0.000	0.000	0.000	0.000
73	A	139	GLU	-1	-0.883	-0.935	21.263	13.616	13.616	0.000	0.000	0.000	0.000
74	A	140	ALA	0	-0.005	-0.029	18.629	0.277	0.277	0.000	0.000	0.000	0.000
75	A	141	ALA	0	0.004	0.011	17.095	-0.332	-0.332	0.000	0.000	0.000	0.000
76	A	142	PRO	0	-0.059	-0.020	14.291	0.923	0.923	0.000	0.000	0.000	0.000
77	A	143	GLU	-1	-0.759	-0.905	15.750	13.429	13.429	0.000	0.000	0.000	0.000
78	A	144	ARG	1	0.969	0.973	16.087	-17.165	-17.165	0.000	0.000	0.000	0.000
79	A	145	LEU	0	-0.018	-0.001	11.415	0.240	0.240	0.000	0.000	0.000	0.000
80	A	146	SER	0	0.061	0.014	15.104	0.253	0.253	0.000	0.000	0.000	0.000
81	A	147	GLN	0	-0.005	0.005	18.280	-0.421	-0.421	0.000	0.000	0.000	0.000
82	A	148	ALA	0	0.023	0.014	15.321	-0.318	-0.318	0.000	0.000	0.000	0.000
83	A	149	LEU	0	0.011	0.003	15.892	-0.233	-0.233	0.000	0.000	0.000	0.000
84	A	150	ALA	0	-0.070	-0.036	17.509	-0.517	-0.517	0.000	0.000	0.000	0.000
85	A	151	VAL	0	0.023	0.016	19.935	-0.719	-0.719	0.000	0.000	0.000	0.000
86	A	152	VAL	0	0.023	0.026	15.733	-0.322	-0.322	0.000	0.000	0.000	0.000
87	A	153	SER	0	-0.002	-0.008	18.744	-0.587	-0.587	0.000	0.000	0.000	0.000
88	A	154	GLN	0	0.004	-0.008	21.098	-0.675	-0.675	0.000	0.000	0.000	0.000
89	A	155	GLU	-1	-0.837	-0.927	19.760	14.705	14.705	0.000	0.000	0.000	0.000
90	A	156	GLU	-1	-0.819	-0.902	20.536	14.509	14.509	0.000	0.000	0.000	0.000
91	A	157	LEU	0	-0.208	-0.081	22.619	-0.533	-0.533	0.000	0.000	0.000	0.000
92	A	158	GLU	-1	-0.992	-0.988	25.813	10.659	10.659	0.000	0.000	0.000	0.000
93	A	159	ASP	-1	-0.817	-0.878	23.585	12.781	12.781	0.000	0.000	0.000	0.000
94	A	160	ARG	1	0.815	0.902	23.700	-12.844	-12.844	0.000	0.000	0.000	0.000
95	A	161	ARG	1	0.936	0.967	27.305	-9.470	-9.470	0.000	0.000	0.000	0.000
96	A	162	ALA	0	-0.076	-0.060	30.665	-0.202	-0.202	0.000	0.000	0.000	0.000
97	A	163	SER	0	-0.019	-0.006	29.157	-0.270	-0.270	0.000	0.000	0.000	0.000
98	A	164	GLY	0	0.088	0.047	27.344	0.037	0.037	0.000	0.000	0.000	0.000
99	A	165	GLY	0	-0.024	-0.009	28.304	0.069	0.069	0.000	0.000	0.000	0.000
100	A	166	PRO	0	-0.066	-0.024	30.734	-0.281	-0.281	0.000	0.000	0.000	0.000
101	A	167	LEU	0	0.014	0.009	28.593	0.336	0.336	0.000	0.000	0.000	0.000
102	A	168	ALA	0	-0.009	0.003	31.208	-0.350	-0.350	0.000	0.000	0.000	0.000
103	A	169	ALA	0	0.026	-0.011	32.614	0.123	0.123	0.000	0.000	0.000	0.000
104	A	170	ALA	0	-0.012	-0.013	33.621	0.114	0.114	0.000	0.000	0.000	0.000
105	A	171	LEU	0	-0.002	0.000	27.989	0.203	0.203	0.000	0.000	0.000	0.000
106	A	172	GLU	-1	-0.970	-0.973	30.521	9.297	9.297	0.000	0.000	0.000	0.000
107	A	173	ALA	0	-0.012	-0.006	30.603	0.314	0.314	0.000	0.000	0.000	0.000
108	A	174	THR	0	0.011	-0.015	26.670	-0.187	-0.187	0.000	0.000	0.000	0.000
109	A	175	ARG	1	0.834	0.928	21.225	-13.676	-13.676	0.000	0.000	0.000	0.000
110	A	176	PRO	0	0.011	0.001	27.589	0.163	0.163	0.000	0.000	0.000	0.000
111	A	177	ARG	1	0.780	0.836	23.254	-13.202	-13.202	0.000	0.000	0.000	0.000
112	A	178	ARG	1	0.908	0.943	27.649	-9.700	-9.700	0.000	0.000	0.000	0.000
113	A	179	TRP	0	0.070	0.024	20.359	-0.149	-0.149	0.000	0.000	0.000	0.000
114	A	180	LEU	0	0.069	0.049	26.333	-0.233	-0.233	0.000	0.000	0.000	0.000
115	A	181	GLN	0	-0.032	-0.032	27.555	-0.200	-0.200	0.000	0.000	0.000	0.000
116	A	182	ARG	1	0.938	0.976	27.497	-11.311	-11.311	0.000	0.000	0.000	0.000
117	A	183	TRP	0	0.075	0.034	26.701	-0.290	-0.290	0.000	0.000	0.000	0.000
118	A	184	ARG	1	0.957	0.985	28.734	-9.950	-9.950	0.000	0.000	0.000	0.000
119	A	185	GLY	0	-0.009	-0.001	32.198	-0.246	-0.246	0.000	0.000	0.000	0.000
120	A	186	VAL	0	0.017	0.012	28.730	-0.198	-0.198	0.000	0.000	0.000	0.000
121	A	187	VAL	0	-0.012	-0.005	30.359	-0.189	-0.189	0.000	0.000	0.000	0.000
122	A	188	ALA	0	0.017	-0.007	32.634	-0.244	-0.244	0.000	0.000	0.000	0.000
123	A	189	GLU	-1	-0.809	-0.885	32.244	9.454	9.454	0.000	0.000	0.000	0.000
124	A	190	VAL	0	-0.028	-0.013	31.725	-0.149	-0.149	0.000	0.000	0.000	0.000
125	A	191	ALA	0	-0.018	-0.024	35.132	-0.189	-0.189	0.000	0.000	0.000	0.000
126	A	192	ALA	0	0.004	0.002	37.684	-0.233	-0.233	0.000	0.000	0.000	0.000
127	A	193	GLU	-1	-0.806	-0.858	35.088	8.846	8.846	0.000	0.000	0.000	0.000
128	A	194	ARG	1	0.820	0.904	36.108	-8.513	-8.513	0.000	0.000	0.000	0.000
129	A	195	LEU	0	-0.016	-0.009	39.827	-0.204	-0.204	0.000	0.000	0.000	0.000
130	A	196	ASP	-1	-0.812	-0.904	42.379	6.910	6.910	0.000	0.000	0.000	0.000
131	A	197	ALA	0	-0.036	0.003	42.055	-0.128	-0.128	0.000	0.000	0.000	0.000
132	A	198	GLN	0	0.023	-0.012	44.018	-0.177	-0.177	0.000	0.000	0.000	0.000
133	A	199	PRO	0	-0.029	0.008	47.249	0.047	0.047	0.000	0.000	0.000	0.000
134	A	200	ALA	0	-0.020	-0.024	48.489	-0.130	-0.130	0.000	0.000	0.000	0.000
135	A	201	THR	0	-0.010	-0.010	50.245	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	202	ALA	0	0.013	0.024	53.966	-0.040	-0.040	0.000	0.000	0.000	0.000
137	A	203	PRO	0	-0.053	-0.037	56.358	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	204	GLU	-1	-0.851	-0.917	59.694	4.988	4.988	0.000	0.000	0.000	0.000
139	A	205	GLY	0	-0.051	-0.028	58.533	0.111	0.111	0.000	0.000	0.000	0.000
140	A	206	ARG	1	0.938	0.984	55.337	-5.725	-5.725	0.000	0.000	0.000	0.000
141	A	207	SER	0	0.011	0.008	58.579	-0.084	-0.084	0.000	0.000	0.000	0.000
142	A	208	GLU	-1	-0.878	-0.913	55.757	5.692	5.692	0.000	0.000	0.000	0.000
143	A	209	ALA	0	0.024	0.008	54.694	0.127	0.127	0.000	0.000	0.000	0.000
144	A	210	GLU	-1	-0.859	-0.957	54.502	5.602	5.602	0.000	0.000	0.000	0.000
145	A	211	SER	0	-0.041	-0.035	53.684	0.066	0.066	0.000	0.000	0.000	0.000
146	A	212	ARG	1	0.838	0.929	46.666	-6.528	-6.528	0.000	0.000	0.000	0.000
147	A	213	PHE	0	0.030	-0.001	49.812	0.125	0.125	0.000	0.000	0.000	0.000
148	A	214	LEU	0	-0.041	-0.007	50.232	0.121	0.121	0.000	0.000	0.000	0.000
149	A	215	HIS	0	-0.015	0.002	43.959	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	216	MET	0	-0.014	0.006	45.694	0.127	0.127	0.000	0.000	0.000	0.000
151	A	217	GLY	0	0.018	-0.011	45.288	0.156	0.156	0.000	0.000	0.000	0.000
152	A	218	ARG	1	0.877	0.944	45.832	-6.322	-6.322	0.000	0.000	0.000	0.000
153	A	219	THR	0	0.035	0.019	40.901	0.164	0.164	0.000	0.000	0.000	0.000
154	A	220	MET	0	-0.013	0.004	41.114	0.175	0.175	0.000	0.000	0.000	0.000
155	A	221	LYS	1	0.922	0.971	41.125	-6.737	-6.737	0.000	0.000	0.000	0.000
156	A	222	GLU	-1	-0.923	-0.980	40.402	7.421	7.421	0.000	0.000	0.000	0.000
157	A	223	ASP	-1	-0.754	-0.848	36.966	8.569	8.569	0.000	0.000	0.000	0.000
158	A	224	LEU	0	-0.018	-0.006	36.212	0.310	0.310	0.000	0.000	0.000	0.000
159	A	225	GLU	-1	-0.809	-0.903	37.143	7.694	7.694	0.000	0.000	0.000	0.000
160	A	226	VAL	0	0.002	0.000	32.708	0.234	0.234	0.000	0.000	0.000	0.000
161	A	227	VAL	0	-0.040	-0.013	32.234	0.350	0.350	0.000	0.000	0.000	0.000
162	A	228	VAL	0	-0.021	-0.021	32.555	0.295	0.295	0.000	0.000	0.000	0.000
163	A	229	GLU	-1	-0.899	-0.922	34.058	8.529	8.529	0.000	0.000	0.000	0.000
164	A	230	ARG	1	0.893	0.933	28.038	-10.203	-10.203	0.000	0.000	0.000	0.000
165	A	231	LEU	0	0.010	0.004	27.347	0.394	0.394	0.000	0.000	0.000	0.000
166	A	232	LYS	1	0.827	0.905	28.262	-8.907	-8.907	0.000	0.000	0.000	0.000
167	A	233	PRO	0	-0.036	-0.012	27.219	0.165	0.165	0.000	0.000	0.000	0.000
168	A	234	LEU	0	-0.052	-0.012	22.822	0.467	0.467	0.000	0.000	0.000	0.000
169	A	235	PHE	0	-0.009	-0.017	23.359	0.604	0.604	0.000	0.000	0.000	0.000
170	A	236	PRO	0	0.007	0.006	21.972	-0.254	-0.254	0.000	0.000	0.000	0.000
171	A	237	ASP	-1	-0.895	-0.954	24.938	11.217	11.217	0.000	0.000	0.000	0.000
172	A	238	GLU	-1	-0.943	-0.968	24.104	12.484	12.484	0.000	0.000	0.000	0.000
173	A	239	PHE	0	-0.007	-0.010	22.512	-0.405	-0.405	0.000	0.000	0.000	0.000
174	A	240	ASN	0	-0.054	-0.024	28.466	-0.698	-0.698	0.000	0.000	0.000	0.000
175	A	241	VAL	0	0.065	0.036	28.649	-0.247	-0.247	0.000	0.000	0.000	0.000
176	A	242	VAL	0	0.038	0.013	30.969	-0.203	-0.203	0.000	0.000	0.000	0.000
177	A	243	ARG	1	0.927	0.982	34.516	-8.704	-8.704	0.000	0.000	0.000	0.000
178	A	244	THR	0	0.013	0.004	32.011	-0.263	-0.263	0.000	0.000	0.000	0.000
179	A	245	TYR	0	0.025	0.025	30.340	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	246	ALA	0	0.033	0.005	35.510	-0.215	-0.215	0.000	0.000	0.000	0.000
181	A	247	GLU	-1	-0.861	-0.930	38.416	7.839	7.839	0.000	0.000	0.000	0.000
182	A	248	SER	0	-0.045	-0.029	35.963	-0.156	-0.156	0.000	0.000	0.000	0.000
183	A	249	TYR	0	-0.057	-0.067	36.217	-0.065	-0.065	0.000	0.000	0.000	0.000
184	A	250	HIS	0	0.037	0.053	40.700	-0.163	-0.163	0.000	0.000	0.000	0.000
185	A	251	TYR	0	-0.068	-0.063	40.816	-0.314	-0.314	0.000	0.000	0.000	0.000
186	A	252	HIS	0	-0.029	0.003	42.002	-0.095	-0.095	0.000	0.000	0.000	0.000
187	A	253	PHE	0	0.050	0.010	44.053	-0.192	-0.192	0.000	0.000	0.000	0.000
188	A	254	ALA	0	0.007	-0.007	46.742	-0.170	-0.170	0.000	0.000	0.000	0.000
189	A	255	SER	0	-0.034	-0.011	46.077	-0.162	-0.162	0.000	0.000	0.000	0.000
190	A	256	HIS	0	0.005	-0.005	48.179	-0.128	-0.128	0.000	0.000	0.000	0.000
191	A	257	LEU	0	-0.012	-0.009	49.913	-0.153	-0.153	0.000	0.000	0.000	0.000
192	A	258	CYS	0	-0.052	-0.041	51.353	-0.168	-0.168	0.000	0.000	0.000	0.000
193	A	259	ALA	0	-0.021	0.009	51.792	-0.100	-0.100	0.000	0.000	0.000	0.000
194	A	260	LEU	0	-0.005	-0.003	53.781	-0.102	-0.102	0.000	0.000	0.000	0.000
195	A	261	ALA	0	-0.022	-0.014	56.315	-0.114	-0.114	0.000	0.000	0.000	0.000
196	A	262	GLN	0	-0.139	-0.053	54.093	-0.126	-0.126	0.000	0.000	0.000	0.000
197	A	263	PHE	0	-0.002	-0.018	58.932	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	264	GLU	-1	-0.957	-0.954	61.634	4.763	4.763	0.000	0.000	0.000	0.000
199	A	265	LEU	0	-0.030	-0.011	60.734	0.005	0.005	0.000	0.000	0.000	0.000
200	A	266	CYS	0	0.001	-0.006	64.180	-0.103	-0.103	0.000	0.000	0.000	0.000
201	A	267	GLU	-1	-0.836	-0.903	65.316	4.580	4.580	0.000	0.000	0.000	0.000
202	A	268	ARG	1	0.872	0.913	62.347	-5.001	-5.001	0.000	0.000	0.000	0.000
203	A	269	ASP	-1	-0.794	-0.911	61.195	5.242	5.242	0.000	0.000	0.000	0.000
204	A	270	THR	0	0.020	0.000	61.112	0.098	0.098	0.000	0.000	0.000	0.000
205	A	271	TYR	0	-0.012	-0.006	62.151	0.048	0.048	0.000	0.000	0.000	0.000
206	A	272	LEU	0	0.003	0.008	57.740	0.080	0.080	0.000	0.000	0.000	0.000
207	A	273	LEU	0	0.011	-0.006	56.935	0.120	0.120	0.000	0.000	0.000	0.000
208	A	274	LEU	0	-0.011	-0.004	57.285	0.096	0.096	0.000	0.000	0.000	0.000
209	A	275	LEU	0	-0.008	0.012	58.153	0.046	0.046	0.000	0.000	0.000	0.000
210	A	276	TRP	0	0.006	-0.006	50.907	0.122	0.122	0.000	0.000	0.000	0.000
211	A	277	VAL	0	-0.058	-0.032	53.931	0.117	0.117	0.000	0.000	0.000	0.000
212	A	278	GLN	0	-0.046	-0.040	54.489	0.176	0.176	0.000	0.000	0.000	0.000
213	A	279	ASN	0	-0.069	-0.033	56.703	0.044	0.044	0.000	0.000	0.000	0.000
214	A	280	LEU	0	0.028	0.008	53.824	0.070	0.070	0.000	0.000	0.000	0.000
215	A	281	TYR	0	0.004	-0.039	46.041	0.149	0.149	0.000	0.000	0.000	0.000
216	A	282	PRO	0	-0.015	-0.003	50.196	0.134	0.134	0.000	0.000	0.000	0.000
217	A	283	ASN	0	0.013	0.011	50.806	0.115	0.115	0.000	0.000	0.000	0.000
218	A	284	ASP	-1	-0.864	-0.919	50.843	6.107	6.107	0.000	0.000	0.000	0.000
219	A	285	ILE	0	-0.087	-0.023	45.523	0.127	0.127	0.000	0.000	0.000	0.000
220	A	286	LEU	0	-0.028	-0.020	45.549	0.150	0.150	0.000	0.000	0.000	0.000
221	A	287	ASN	0	-0.048	-0.019	46.269	0.159	0.159	0.000	0.000	0.000	0.000
222	A	288	SER	0	0.008	-0.013	48.309	0.001	0.001	0.000	0.000	0.000	0.000
223	A	289	PRO	0	-0.123	-0.044	44.595	0.014	0.014	0.000	0.000	0.000	0.000
224	A	290	LYS	1	0.812	0.882	39.324	-8.006	-8.006	0.000	0.000	0.000	0.000
225	A	291	LEU	0	0.000	-0.005	39.673	0.123	0.123	0.000	0.000	0.000	0.000
226	A	292	ALA	0	-0.002	0.017	42.076	0.107	0.107	0.000	0.000	0.000	0.000
227	A	293	GLN	0	-0.029	-0.018	41.007	0.112	0.112	0.000	0.000	0.000	0.000
228	A	294	GLU	-1	-0.790	-0.883	36.659	8.868	8.868	0.000	0.000	0.000	0.000
229	A	295	LEU	0	-0.003	-0.008	40.097	0.070	0.070	0.000	0.000	0.000	0.000
230	A	296	GLN	0	-0.004	0.003	42.165	-0.189	-0.189	0.000	0.000	0.000	0.000
231	A	297	GLY	0	-0.002	0.004	40.865	-0.064	-0.064	0.000	0.000	0.000	0.000
232	A	298	VAL	0	-0.098	-0.045	38.945	0.046	0.046	0.000	0.000	0.000	0.000
233	A	299	GLY	0	0.008	0.020	41.435	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	300	LEU	0	0.008	0.001	42.316	-0.040	-0.040	0.000	0.000	0.000	0.000
235	A	301	GLY	0	0.013	0.011	45.701	-0.123	-0.123	0.000	0.000	0.000	0.000
236	A	302	SER	0	-0.061	-0.058	49.128	0.015	0.015	0.000	0.000	0.000	0.000
237	A	303	LEU	0	0.004	0.010	48.244	0.080	0.080	0.000	0.000	0.000	0.000
238	A	304	LEU	0	0.059	0.039	51.257	0.027	0.027	0.000	0.000	0.000	0.000
239	A	305	PRO	0	0.028	0.032	54.163	0.019	0.019	0.000	0.000	0.000	0.000
240	A	306	PRO	0	0.105	0.031	54.607	-0.135	-0.135	0.000	0.000	0.000	0.000
241	A	307	LYS	1	0.904	0.956	57.771	-5.087	-5.087	0.000	0.000	0.000	0.000
242	A	308	GLN	0	0.039	-0.003	58.383	-0.040	-0.040	0.000	0.000	0.000	0.000
243	A	309	ILE	0	0.066	0.049	55.664	-0.066	-0.066	0.000	0.000	0.000	0.000
244	A	310	ARG	1	0.964	0.979	60.124	-5.206	-5.206	0.000	0.000	0.000	0.000
245	A	311	LEU	0	-0.087	-0.036	63.233	-0.090	-0.090	0.000	0.000	0.000	0.000
246	A	312	LEU	0	0.066	0.017	59.806	-0.078	-0.078	0.000	0.000	0.000	0.000
247	A	313	GLU	-1	-0.851	-0.925	62.805	5.095	5.095	0.000	0.000	0.000	0.000
248	A	314	ALA	0	-0.016	-0.009	65.492	-0.070	-0.070	0.000	0.000	0.000	0.000
249	A	315	MET	0	-0.039	-0.002	65.483	-0.071	-0.071	0.000	0.000	0.000	0.000
250	A	316	PHE	0	0.072	0.028	66.062	-0.061	-0.061	0.000	0.000	0.000	0.000
251	A	317	LEU	0	-0.029	-0.011	68.117	-0.064	-0.064	0.000	0.000	0.000	0.000
252	A	318	SER	0	-0.006	-0.003	70.813	-0.079	-0.079	0.000	0.000	0.000	0.000
253	A	319	ASN	0	-0.040	-0.019	69.385	-0.020	-0.020	0.000	0.000	0.000	0.000
254	A	320	GLU	-1	-0.750	-0.862	70.017	4.528	4.528	0.000	0.000	0.000	0.000
255	A	321	VAL	0	0.002	-0.006	72.600	-0.061	-0.061	0.000	0.000	0.000	0.000
256	A	322	THR	0	-0.029	-0.028	75.523	-0.095	-0.095	0.000	0.000	0.000	0.000
257	A	323	SER	0	-0.059	-0.025	73.626	-0.080	-0.080	0.000	0.000	0.000	0.000
258	A	324	VAL	0	0.040	0.000	75.278	-0.055	-0.055	0.000	0.000	0.000	0.000
259	A	325	LYS	1	0.810	0.899	77.892	-4.004	-4.004	0.000	0.000	0.000	0.000
260	A	326	GLN	0	-0.029	-0.025	77.706	-0.085	-0.085	0.000	0.000	0.000	0.000
261	A	327	LEU	0	0.007	0.008	76.040	-0.051	-0.051	0.000	0.000	0.000	0.000
262	A	328	MET	0	-0.029	-0.012	79.823	-0.055	-0.055	0.000	0.000	0.000	0.000
263	A	329	ALA	0	0.011	0.004	83.030	-0.053	-0.053	0.000	0.000	0.000	0.000
264	A	330	ARG	1	0.886	0.931	83.189	-3.782	-3.782	0.000	0.000	0.000	0.000
265	A	331	ALA	0	0.019	0.012	83.600	-0.036	-0.036	0.000	0.000	0.000	0.000
266	A	332	LEU	0	-0.009	-0.005	85.519	-0.044	-0.044	0.000	0.000	0.000	0.000
267	A	333	GLU	-1	-0.886	-0.926	88.202	3.626	3.626	0.000	0.000	0.000	0.000
268	A	334	LEU	0	-0.004	-0.001	86.067	-0.047	-0.047	0.000	0.000	0.000	0.000
269	A	335	GLU	-1	-0.795	-0.907	88.248	3.615	3.615	0.000	0.000	0.000	0.000
270	A	336	SER	0	-0.005	0.013	91.211	-0.053	-0.053	0.000	0.000	0.000	0.000
271	A	337	GLN	0	-0.058	-0.037	91.311	-0.018	-0.018	0.000	0.000	0.000	0.000
272	A	338	ARG	1	0.788	0.877	87.343	-3.695	-3.695	0.000	0.000	0.000	0.000
273	A	339	TRP	0	0.016	0.005	93.318	-0.044	-0.044	0.000	0.000	0.000	0.000
274	A	340	THR	0	-0.041	-0.029	97.211	-0.046	-0.046	0.000	0.000	0.000	0.000
275	A	341	GLN	0	-0.068	-0.029	95.375	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	342	ASP	-1	-0.822	-0.893	98.682	3.148	3.148	0.000	0.000	0.000	0.000
277	A	343	VAL	0	-0.022	-0.004	93.884	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	344	ALA	0	-0.011	0.000	97.357	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	345	PRO	0	-0.022	-0.008	94.650	0.032	0.032	0.000	0.000	0.000	0.000
280	A	346	GLN	0	0.011	0.018	88.425	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	347	SER	0	0.018	-0.010	93.655	0.002	0.002	0.000	0.000	0.000	0.000
282	A	348	LEU	0	-0.053	-0.010	87.952	0.012	0.012	0.000	0.000	0.000	0.000
283	A	349	ASP	-1	-0.919	-0.958	92.024	3.531	3.531	0.000	0.000	0.000	0.000
284	A	350	GLY	0	0.031	0.032	94.688	-0.049	-0.049	0.000	0.000	0.000	0.000
285	A	351	HIS	0	-0.103	-0.063	94.377	0.019	0.019	0.000	0.000	0.000	0.000
286	A	352	CYS	0	-0.018	0.005	88.911	0.029	0.029	0.000	0.000	0.000	0.000
287	A	353	HIS	0	0.058	0.023	91.271	-0.028	-0.028	0.000	0.000	0.000	0.000
288	A	354	SER	0	-0.003	-0.028	87.146	0.012	0.012	0.000	0.000	0.000	0.000
289	A	355	GLU	-1	-0.800	-0.862	86.209	3.783	3.783	0.000	0.000	0.000	0.000
290	A	356	LEU	0	-0.002	0.000	85.629	0.043	0.043	0.000	0.000	0.000	0.000
291	A	357	ALA	0	-0.012	0.000	85.752	0.038	0.038	0.000	0.000	0.000	0.000
292	A	358	ILE	0	0.002	-0.021	80.950	0.046	0.046	0.000	0.000	0.000	0.000
293	A	359	ASP	-1	-0.877	-0.923	81.224	3.998	3.998	0.000	0.000	0.000	0.000
294	A	360	ILE	0	-0.026	-0.012	80.811	0.058	0.058	0.000	0.000	0.000	0.000
295	A	361	LEU	0	-0.052	-0.040	80.562	0.066	0.066	0.000	0.000	0.000	0.000
296	A	362	GLN	0	-0.006	-0.004	77.345	0.103	0.103	0.000	0.000	0.000	0.000
297	A	363	ILE	0	0.004	0.013	76.079	0.080	0.080	0.000	0.000	0.000	0.000
298	A	364	ILE	0	-0.004	-0.008	75.765	0.069	0.069	0.000	0.000	0.000	0.000
299	A	365	SER	0	-0.007	-0.008	74.052	0.036	0.036	0.000	0.000	0.000	0.000
300	A	366	GLN	0	-0.018	0.012	71.658	0.061	0.061	0.000	0.000	0.000	0.000
301	A	367	GLY	0	0.033	0.020	70.689	0.076	0.076	0.000	0.000	0.000	0.000
302	A	368	GLN	0	-0.059	-0.060	70.504	0.007	0.007	0.000	0.000	0.000	0.000
303	A	369	THR	0	-0.002	0.003	66.839	0.063	0.063	0.000	0.000	0.000	0.000
304	A	370	LYS	1	0.822	0.905	66.472	-4.580	-4.580	0.000	0.000	0.000	0.000
305	A	371	ALA	0	-0.017	-0.015	65.846	0.074	0.074	0.000	0.000	0.000	0.000
306	A	372	GLU	-1	-0.841	-0.929	65.808	4.813	4.813	0.000	0.000	0.000	0.000
307	A	373	ASN	0	-0.097	-0.038	62.589	0.087	0.087	0.000	0.000	0.000	0.000
308	A	374	ILE	0	-0.031	-0.016	61.064	0.066	0.066	0.000	0.000	0.000	0.000
309	A	375	THR	0	-0.010	0.014	60.734	0.115	0.115	0.000	0.000	0.000	0.000
310	A	376	SER	0	0.053	0.030	62.755	-0.071	-0.071	0.000	0.000	0.000	0.000
311	A	377	ASP	-1	-0.898	-0.948	64.910	4.751	4.751	0.000	0.000	0.000	0.000
312	A	378	VAL	0	0.013	0.001	64.290	-0.078	-0.078	0.000	0.000	0.000	0.000
313	A	379	GLY	0	0.086	0.064	67.026	-0.082	-0.082	0.000	0.000	0.000	0.000
314	A	380	MET	0	-0.010	-0.021	68.974	-0.079	-0.079	0.000	0.000	0.000	0.000
315	A	381	GLN	0	-0.067	-0.048	67.977	-0.135	-0.135	0.000	0.000	0.000	0.000
316	A	382	ILE	0	0.018	0.004	71.023	-0.085	-0.085	0.000	0.000	0.000	0.000
317	A	383	LYS	1	0.877	0.958	73.005	-4.423	-4.423	0.000	0.000	0.000	0.000
318	A	384	GLN	0	-0.045	-0.026	75.235	-0.074	-0.074	0.000	0.000	0.000	0.000
319	A	385	LEU	0	-0.002	-0.008	73.618	-0.072	-0.072	0.000	0.000	0.000	0.000
320	A	386	LEU	0	0.003	0.008	75.666	-0.055	-0.055	0.000	0.000	0.000	0.000
321	A	387	LEU	0	-0.054	-0.014	78.535	-0.067	-0.067	0.000	0.000	0.000	0.000
322	A	388	VAL	0	0.007	-0.004	81.334	-0.064	-0.064	0.000	0.000	0.000	0.000
323	A	389	GLU	-1	-0.742	-0.857	79.990	3.907	3.907	0.000	0.000	0.000	0.000
324	A	390	LEU	0	-0.017	0.010	82.365	-0.034	-0.034	0.000	0.000	0.000	0.000
325	A	391	ALA	0	0.016	-0.004	84.021	-0.053	-0.053	0.000	0.000	0.000	0.000
326	A	392	ALA	0	-0.046	-0.014	85.537	-0.055	-0.055	0.000	0.000	0.000	0.000
327	A	393	LEU	0	0.007	0.017	84.930	-0.053	-0.053	0.000	0.000	0.000	0.000
328	A	394	LEU	0	0.060	0.008	87.362	-0.049	-0.049	0.000	0.000	0.000	0.000
329	A	395	ARG	1	0.797	0.890	89.798	-3.490	-3.490	0.000	0.000	0.000	0.000
330	A	396	SER	0	-0.125	-0.063	89.867	-0.044	-0.044	0.000	0.000	0.000	0.000
331	A	397	TYR	0	0.007	-0.003	90.680	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	398	GLN	0	0.038	0.017	92.644	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	399	ARG	1	0.917	0.954	93.729	-3.478	-3.478	0.000	0.000	0.000	0.000
334	A	400	ALA	0	0.030	0.019	94.531	-0.036	-0.036	0.000	0.000	0.000	0.000
335	A	401	PHE	0	0.022	0.005	96.232	-0.025	-0.025	0.000	0.000	0.000	0.000
336	A	402	ASP	-1	-0.782	-0.875	97.874	3.221	3.221	0.000	0.000	0.000	0.000
337	A	403	GLU	-1	-0.904	-0.940	99.681	3.177	3.177	0.000	0.000	0.000	0.000
338	A	404	PHE	0	-0.017	-0.013	99.253	-0.033	-0.033	0.000	0.000	0.000	0.000
339	A	405	LEU	0	-0.019	-0.006	101.201	-0.032	-0.032	0.000	0.000	0.000	0.000
340	A	406	GLU	-1	-0.863	-0.942	103.904	2.971	2.971	0.000	0.000	0.000	0.000
341	A	407	LYS	1	0.824	0.918	103.286	-3.186	-3.186	0.000	0.000	0.000	0.000
342	A	408	SER	0	-0.024	-0.004	102.837	-0.028	-0.028	0.000	0.000	0.000	0.000
343	A	409	LYS	1	0.843	0.902	105.220	-3.009	-3.009	0.000	0.000	0.000	0.000
344	A	410	LEU	0	-0.056	-0.030	107.706	-0.013	-0.013	0.000	0.000	0.000	0.000
345	A	411	LEU	0	-0.044	-0.004	102.256	-0.016	-0.016	0.000	0.000	0.000	0.000
346	A	412	ARG	1	0.965	0.976	104.825	-3.049	-3.049	0.000	0.000	0.000	0.000
347	A	413	ASN	0	-0.085	-0.052	100.877	-0.015	-0.015	0.000	0.000	0.000	0.000
348	A	414	TYR	0	0.003	0.016	101.596	0.025	0.025	0.000	0.000	0.000	0.000
349	A	415	ARG	1	0.835	0.877	102.578	-2.985	-2.985	0.000	0.000	0.000	0.000
350	A	416	VAL	0	0.060	0.038	99.592	0.017	0.017	0.000	0.000	0.000	0.000
351	A	417	ASN	0	0.015	-0.015	97.138	0.068	0.068	0.000	0.000	0.000	0.000
352	A	418	ILE	0	-0.033	-0.007	97.982	0.039	0.039	0.000	0.000	0.000	0.000
353	A	419	MET	0	-0.021	-0.004	98.816	0.020	0.020	0.000	0.000	0.000	0.000
354	A	420	ALA	0	0.029	0.019	94.718	0.030	0.030	0.000	0.000	0.000	0.000
355	A	421	ASN	0	-0.003	-0.001	94.198	0.074	0.074	0.000	0.000	0.000	0.000
356	A	422	ILE	0	-0.016	0.010	94.454	0.028	0.028	0.000	0.000	0.000	0.000
357	A	423	ASN	0	0.033	0.005	93.647	0.005	0.005	0.000	0.000	0.000	0.000
358	A	424	ASN	0	0.039	0.014	90.284	0.050	0.050	0.000	0.000	0.000	0.000
359	A	425	CYS	0	-0.056	-0.023	89.952	0.049	0.049	0.000	0.000	0.000	0.000
360	A	426	LEU	0	0.015	0.023	89.642	0.026	0.026	0.000	0.000	0.000	0.000
361	A	427	PHE	0	0.052	0.037	82.313	0.036	0.036	0.000	0.000	0.000	0.000
362	A	428	PHE	0	0.018	0.001	85.220	0.058	0.058	0.000	0.000	0.000	0.000
363	A	429	TRP	0	-0.016	-0.005	86.080	0.043	0.043	0.000	0.000	0.000	0.000
364	A	430	THR	0	0.014	-0.010	84.551	0.035	0.035	0.000	0.000	0.000	0.000
365	A	431	SER	0	-0.008	0.002	81.712	0.062	0.062	0.000	0.000	0.000	0.000
366	A	432	VAL	0	-0.051	-0.040	81.321	0.069	0.069	0.000	0.000	0.000	0.000
367	A	433	GLU	-1	-0.961	-0.972	82.456	3.811	3.811	0.000	0.000	0.000	0.000
368	A	434	GLN	0	-0.077	-0.043	79.421	0.061	0.061	0.000	0.000	0.000	0.000
369	A	435	LYS	1	0.910	0.965	76.414	-4.139	-4.139	0.000	0.000	0.000	0.000
370	A	436	TRP	0	0.007	-0.010	76.910	0.059	0.059	0.000	0.000	0.000	0.000
371	A	437	GLN	0	-0.022	0.004	74.707	0.049	0.049	0.000	0.000	0.000	0.000
372	A	438	ILE	0	0.015	0.019	79.996	0.014	0.014	0.000	0.000	0.000	0.000
373	A	439	SER	0	0.038	0.012	82.399	-0.027	-0.027	0.000	0.000	0.000	0.000
374	A	440	HIS	0	0.123	0.041	85.365	-0.016	-0.016	0.000	0.000	0.000	0.000
375	A	441	ASP	-1	-0.914	-0.946	88.541	3.548	3.548	0.000	0.000	0.000	0.000
376	A	442	SER	0	0.012	0.012	84.315	-0.021	-0.021	0.000	0.000	0.000	0.000
377	A	443	LEU	0	-0.007	0.000	85.336	-0.005	-0.005	0.000	0.000	0.000	0.000
378	A	444	ASN	0	0.035	-0.002	87.281	-0.042	-0.042	0.000	0.000	0.000	0.000
379	A	445	ARG	1	0.917	0.965	86.152	-3.766	-3.766	0.000	0.000	0.000	0.000
380	A	446	LEU	0	-0.048	-0.021	84.412	-0.018	-0.018	0.000	0.000	0.000	0.000
381	A	447	LEU	0	0.006	-0.005	88.413	-0.020	-0.020	0.000	0.000	0.000	0.000
382	A	448	GLU	-1	-0.826	-0.902	90.547	3.404	3.404	0.000	0.000	0.000	0.000
383	A	449	PRO	0	0.026	0.026	91.902	-0.035	-0.035	0.000	0.000	0.000	0.000
384	A	450	LEU	0	0.015	-0.014	89.783	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	451	LYS	1	0.801	0.903	93.809	-3.497	-3.497	0.000	0.000	0.000	0.000
386	A	452	ASP	-1	-0.867	-0.934	97.274	3.291	3.291	0.000	0.000	0.000	0.000
387	A	453	LEU	0	0.004	0.012	94.542	-0.028	-0.028	0.000	0.000	0.000	0.000
388	A	454	LYS	1	0.812	0.883	96.606	-3.376	-3.376	0.000	0.000	0.000	0.000
389	A	455	ALA	0	-0.080	-0.022	99.136	-0.032	-0.032	0.000	0.000	0.000	0.000
390	A	456	HIS	0	-0.015	-0.032	101.456	-0.048	-0.048	0.000	0.000	0.000	0.000
391	A	457	GLY	0	0.043	0.037	101.468	-0.024	-0.024	0.000	0.000	0.000	0.000
392	A	458	PHE	0	0.021	-0.008	100.558	-0.033	-0.033	0.000	0.000	0.000	0.000
393	A	459	ASP	-1	-0.927	-0.961	104.566	3.033	3.033	0.000	0.000	0.000	0.000
394	A	460	THR	0	-0.074	-0.062	105.436	-0.049	-0.049	0.000	0.000	0.000	0.000
395	A	461	LEU	0	-0.044	-0.009	102.976	-0.027	-0.027	0.000	0.000	0.000	0.000
396	A	462	LEU	0	0.024	0.019	107.481	-0.034	-0.034	0.000	0.000	0.000	0.000
397	A	463	GLN	0	-0.010	0.001	110.004	-0.052	-0.052	0.000	0.000	0.000	0.000
398	A	464	SER	0	0.029	0.009	112.233	-0.024	-0.024	0.000	0.000	0.000	0.000
399	A	465	LEU	0	0.043	0.032	112.334	-0.030	-0.030	0.000	0.000	0.000	0.000
400	A	466	PHE	0	0.008	-0.019	111.089	-0.033	-0.033	0.000	0.000	0.000	0.000
401	A	467	LEU	0	-0.037	-0.019	115.984	-0.036	-0.036	0.000	0.000	0.000	0.000
402	A	468	ASP	-1	-0.867	-0.906	118.127	2.723	2.723	0.000	0.000	0.000	0.000
403	A	469	LEU	0	0.003	-0.009	116.705	-0.030	-0.030	0.000	0.000	0.000	0.000
404	A	470	LYS	1	0.924	0.967	120.334	-2.722	-2.722	0.000	0.000	0.000	0.000
405	A	471	PRO	0	-0.075	-0.046	122.060	-0.028	-0.028	0.000	0.000	0.000	0.000
406	A	472	LEU	0	0.045	0.022	122.526	-0.028	-0.028	0.000	0.000	0.000	0.000
407	A	473	PHE	0	0.168	0.076	119.562	-0.008	-0.008	0.000	0.000	0.000	0.000
408	A	474	LYS	1	0.797	0.896	124.963	-2.619	-2.619	0.000	0.000	0.000	0.000
409	A	475	LYS	1	0.811	0.915	127.900	-2.576	-2.576	0.000	0.000	0.000	0.000
410	A	476	PHE	0	0.051	0.054	125.004	-0.019	-0.019	0.000	0.000	0.000	0.000
411	A	477	THR	0	-0.063	-0.037	129.537	-0.011	-0.011	0.000	0.000	0.000	0.000
412	A	478	GLN	0	-0.061	-0.059	131.333	-0.010	-0.010	0.000	0.000	0.000	0.000
413	A	479	THR	0	-0.008	0.002	132.249	-0.024	-0.024	0.000	0.000	0.000	0.000
414	A	480	ARG	1	0.929	0.955	134.676	-2.380	-2.380	0.000	0.000	0.000	0.000
415	A	481	TRP	0	0.012	0.003	126.212	-0.008	-0.008	0.000	0.000	0.000	0.000
416	A	482	ALA	0	-0.032	0.001	133.036	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	483	ASN	0	0.021	-0.003	131.667	0.010	0.010	0.000	0.000	0.000	0.000
418	A	484	PRO	0	-0.049	-0.022	128.252	0.012	0.012	0.000	0.000	0.000	0.000
419	A	485	VAL	0	0.085	0.040	126.325	0.010	0.010	0.000	0.000	0.000	0.000
420	A	486	GLU	-1	-0.844	-0.909	126.783	2.480	2.480	0.000	0.000	0.000	0.000
421	A	487	THR	0	-0.051	-0.025	126.669	0.009	0.009	0.000	0.000	0.000	0.000
422	A	488	LEU	0	-0.030	-0.019	120.948	0.018	0.018	0.000	0.000	0.000	0.000
423	A	489	GLU	-1	-0.893	-0.939	122.640	2.633	2.633	0.000	0.000	0.000	0.000
424	A	490	GLU	-1	-0.807	-0.881	122.832	2.593	2.593	0.000	0.000	0.000	0.000
425	A	491	ILE	0	-0.055	-0.028	119.394	0.019	0.019	0.000	0.000	0.000	0.000
426	A	492	ILE	0	0.031	0.003	117.861	0.024	0.024	0.000	0.000	0.000	0.000
427	A	493	THR	0	0.001	0.002	117.880	0.026	0.026	0.000	0.000	0.000	0.000
428	A	494	THR	0	-0.046	-0.040	118.334	0.021	0.021	0.000	0.000	0.000	0.000
429	A	495	VAL	0	-0.030	-0.003	113.566	0.018	0.018	0.000	0.000	0.000	0.000
430	A	496	SER	0	0.027	0.008	113.809	0.031	0.031	0.000	0.000	0.000	0.000
431	A	497	SER	0	-0.079	-0.037	113.666	0.019	0.019	0.000	0.000	0.000	0.000
432	A	498	SER	0	-0.039	-0.045	111.276	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	499	LEU	0	-0.035	-0.003	107.812	0.029	0.029	0.000	0.000	0.000	0.000
434	A	500	PRO	0	0.003	0.002	107.395	0.031	0.031	0.000	0.000	0.000	0.000
435	A	501	GLU	-1	-0.739	-0.853	105.432	3.069	3.069	0.000	0.000	0.000	0.000
436	A	502	PHE	0	0.003	0.000	103.878	0.032	0.032	0.000	0.000	0.000	0.000
437	A	503	SER	0	-0.052	-0.029	101.702	0.013	0.013	0.000	0.000	0.000	0.000
438	A	504	GLU	-1	-0.902	-0.944	98.665	3.327	3.327	0.000	0.000	0.000	0.000
439	A	505	LEU	0	-0.042	-0.035	98.620	0.019	0.019	0.000	0.000	0.000	0.000
440	A	506	GLN	0	-0.007	-0.012	92.534	0.016	0.016	0.000	0.000	0.000	0.000
441	A	507	ASP	-1	-0.822	-0.915	95.400	3.375	3.375	0.000	0.000	0.000	0.000
442	A	508	CYS	0	-0.023	-0.016	94.708	-0.022	-0.022	0.000	0.000	0.000	0.000
443	A	509	PHE	0	0.002	-0.012	93.941	-0.020	-0.020	0.000	0.000	0.000	0.000
444	A	510	ARG	1	0.897	0.977	98.954	-3.168	-3.168	0.000	0.000	0.000	0.000
445	A	511	GLU	-1	-0.921	-0.967	99.838	3.216	3.216	0.000	0.000	0.000	0.000
446	A	512	GLU	-1	-0.789	-0.874	98.404	3.288	3.288	0.000	0.000	0.000	0.000
447	A	513	LEU	0	-0.021	0.003	101.946	-0.035	-0.035	0.000	0.000	0.000	0.000
448	A	514	MET	0	-0.018	-0.013	104.711	-0.057	-0.057	0.000	0.000	0.000	0.000
449	A	515	GLU	-1	-0.805	-0.917	105.231	3.068	3.068	0.000	0.000	0.000	0.000
450	A	516	THR	0	-0.010	-0.009	105.630	-0.033	-0.033	0.000	0.000	0.000	0.000
451	A	517	VAL	0	0.016	0.002	108.245	-0.039	-0.039	0.000	0.000	0.000	0.000
452	A	518	HIS	0	0.046	0.040	110.349	-0.019	-0.019	0.000	0.000	0.000	0.000
453	A	519	LEU	0	-0.004	-0.011	109.429	-0.039	-0.039	0.000	0.000	0.000	0.000
454	A	520	HIS	0	0.018	0.025	112.256	-0.023	-0.023	0.000	0.000	0.000	0.000
455	A	521	LEU	0	0.014	-0.002	114.251	-0.038	-0.038	0.000	0.000	0.000	0.000
456	A	522	VAL	0	0.033	0.008	115.364	-0.036	-0.036	0.000	0.000	0.000	0.000
457	A	523	LYS	1	0.833	0.914	114.818	-2.844	-2.844	0.000	0.000	0.000	0.000
458	A	524	GLU	-1	-0.826	-0.897	117.385	2.700	2.700	0.000	0.000	0.000	0.000
459	A	525	TYR	0	0.068	0.029	119.910	-0.039	-0.039	0.000	0.000	0.000	0.000
460	A	526	ILE	0	0.002	0.002	118.628	-0.035	-0.035	0.000	0.000	0.000	0.000
461	A	527	ILE	0	-0.007	0.001	119.034	-0.023	-0.023	0.000	0.000	0.000	0.000
462	A	528	ARG	1	0.778	0.884	122.992	-2.664	-2.664	0.000	0.000	0.000	0.000
463	A	529	LEU	0	-0.015	-0.005	124.585	-0.027	-0.027	0.000	0.000	0.000	0.000
464	A	530	CYS	0	-0.012	0.014	124.432	-0.015	-0.015	0.000	0.000	0.000	0.000
465	A	531	LYS	1	0.937	0.956	126.738	-2.569	-2.569	0.000	0.000	0.000	0.000
466	A	532	ARG	1	0.933	0.970	128.991	-2.499	-2.499	0.000	0.000	0.000	0.000
467	A	533	ARG	1	0.915	0.953	132.184	-2.448	-2.448	0.000	0.000	0.000	0.000
468	A	534	LEU	0	-0.021	-0.012	132.990	-0.013	-0.013	0.000	0.000	0.000	0.000
469	A	535	VAL	0	0.001	0.026	134.705	0.010	0.010	0.000	0.000	0.000	0.000
470	A	536	LEU	0	-0.007	0.003	135.030	-0.014	-0.014	0.000	0.000	0.000	0.000
471	A	537	LYS	1	0.958	0.988	138.413	-2.238	-2.238	0.000	0.000	0.000	0.000
472	A	538	THR	0	0.003	-0.016	141.328	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	539	ALA	0	0.055	0.037	138.143	0.011	0.011	0.000	0.000	0.000	0.000
474	A	540	GLU	-1	-0.836	-0.918	137.592	2.330	2.330	0.000	0.000	0.000	0.000
475	A	541	GLN	0	0.018	-0.010	137.815	0.014	0.014	0.000	0.000	0.000	0.000
476	A	542	GLN	0	0.018	0.007	134.518	0.028	0.028	0.000	0.000	0.000	0.000
477	A	543	GLN	0	0.014	0.000	133.268	0.025	0.025	0.000	0.000	0.000	0.000
478	A	544	GLN	0	-0.002	0.029	132.946	0.020	0.020	0.000	0.000	0.000	0.000
479	A	545	LEU	0	-0.009	-0.005	130.846	0.013	0.013	0.000	0.000	0.000	0.000
480	A	546	ALA	0	0.011	0.010	129.263	0.022	0.022	0.000	0.000	0.000	0.000
481	A	547	ARG	1	0.928	0.942	128.327	-2.422	-2.422	0.000	0.000	0.000	0.000
482	A	548	HIS	0	0.036	0.017	128.310	0.028	0.028	0.000	0.000	0.000	0.000
483	A	549	ILE	0	-0.062	-0.029	124.263	0.021	0.021	0.000	0.000	0.000	0.000
484	A	550	LEU	0	0.042	0.007	122.902	0.020	0.020	0.000	0.000	0.000	0.000
485	A	551	ALA	0	0.019	0.029	123.311	0.021	0.021	0.000	0.000	0.000	0.000
486	A	552	ASN	0	0.020	-0.031	123.279	0.017	0.017	0.000	0.000	0.000	0.000
487	A	553	ALA	0	-0.061	-0.025	120.067	0.024	0.024	0.000	0.000	0.000	0.000
488	A	554	ASP	-1	-0.856	-0.938	118.632	2.771	2.771	0.000	0.000	0.000	0.000
489	A	555	ALA	0	-0.032	0.002	118.515	0.022	0.022	0.000	0.000	0.000	0.000
490	A	556	ILE	0	-0.006	-0.019	115.797	0.023	0.023	0.000	0.000	0.000	0.000
491	A	557	GLN	0	-0.020	0.006	114.128	0.033	0.033	0.000	0.000	0.000	0.000
492	A	558	GLY	0	0.002	0.001	113.456	0.030	0.030	0.000	0.000	0.000	0.000
493	A	559	PHE	0	0.090	0.040	113.318	0.027	0.027	0.000	0.000	0.000	0.000
494	A	560	CYS	0	-0.014	-0.011	111.267	0.020	0.020	0.000	0.000	0.000	0.000
495	A	561	THR	0	-0.029	-0.009	108.549	0.024	0.024	0.000	0.000	0.000	0.000
496	A	562	GLU	-1	-0.984	-0.976	108.397	2.914	2.914	0.000	0.000	0.000	0.000
497	A	563	ASN	0	-0.051	-0.039	108.861	0.020	0.020	0.000	0.000	0.000	0.000
498	A	564	GLY	0	0.014	0.002	105.421	0.022	0.022	0.000	0.000	0.000	0.000
499	A	565	SER	0	-0.039	-0.020	104.791	0.037	0.037	0.000	0.000	0.000	0.000
500	A	566	THR	0	0.077	0.026	102.168	-0.011	-0.011	0.000	0.000	0.000	0.000
501	A	567	ALA	0	0.001	0.012	105.650	0.012	0.012	0.000	0.000	0.000	0.000
502	A	568	THR	0	-0.064	-0.041	106.554	-0.035	-0.035	0.000	0.000	0.000	0.000
503	A	569	TRP	0	-0.028	-0.023	107.124	-0.044	-0.044	0.000	0.000	0.000	0.000
504	A	570	LEU	0	0.038	0.053	109.978	-0.038	-0.038	0.000	0.000	0.000	0.000
505	A	571	HIS	0	0.046	0.031	110.329	-0.051	-0.051	0.000	0.000	0.000	0.000
506	A	572	ARG	1	0.829	0.914	114.292	-2.864	-2.864	0.000	0.000	0.000	0.000
507	A	573	ALA	0	0.035	0.024	115.999	-0.025	-0.025	0.000	0.000	0.000	0.000
508	A	574	LEU	0	0.034	0.008	117.746	-0.026	-0.026	0.000	0.000	0.000	0.000
509	A	575	PRO	0	0.032	0.022	118.912	-0.028	-0.028	0.000	0.000	0.000	0.000
510	A	576	MET	0	0.002	0.016	118.854	-0.015	-0.015	0.000	0.000	0.000	0.000
511	A	577	ILE	0	0.010	0.012	121.865	-0.024	-0.024	0.000	0.000	0.000	0.000
512	A	578	ALA	0	-0.022	-0.012	124.162	-0.029	-0.029	0.000	0.000	0.000	0.000
513	A	579	GLU	-1	-0.762	-0.849	125.034	2.540	2.540	0.000	0.000	0.000	0.000
514	A	580	ILE	0	0.025	0.020	123.819	-0.024	-0.024	0.000	0.000	0.000	0.000
515	A	581	ILE	0	-0.063	-0.028	127.750	-0.028	-0.028	0.000	0.000	0.000	0.000
516	A	582	ARG	1	0.823	0.870	129.302	-2.554	-2.554	0.000	0.000	0.000	0.000
517	A	583	LEU	0	-0.031	0.001	127.774	-0.030	-0.030	0.000	0.000	0.000	0.000
518	A	584	GLN	0	-0.025	-0.043	131.765	-0.025	-0.025	0.000	0.000	0.000	0.000
519	A	585	ASP	-1	-0.811	-0.906	133.391	2.444	2.444	0.000	0.000	0.000	0.000
520	A	586	SER	0	-0.041	-0.021	133.012	0.020	0.020	0.000	0.000	0.000	0.000
521	A	587	SER	0	0.002	-0.023	130.763	0.020	0.020	0.000	0.000	0.000	0.000
522	A	588	ALA	0	0.050	0.043	129.011	0.023	0.023	0.000	0.000	0.000	0.000
523	A	589	ILE	0	0.031	0.018	127.721	0.024	0.024	0.000	0.000	0.000	0.000
524	A	590	LYS	1	0.876	0.926	127.031	-2.486	-2.486	0.000	0.000	0.000	0.000
525	A	591	ILE	0	0.003	0.011	123.564	0.021	0.021	0.000	0.000	0.000	0.000
526	A	592	GLU	-1	-0.857	-0.945	122.817	2.701	2.701	0.000	0.000	0.000	0.000
527	A	593	VAL	0	-0.043	-0.013	122.434	0.021	0.021	0.000	0.000	0.000	0.000
528	A	594	ALA	0	-0.011	-0.002	120.884	0.023	0.023	0.000	0.000	0.000	0.000
529	A	595	THR	0	0.016	-0.004	117.989	0.033	0.033	0.000	0.000	0.000	0.000
530	A	596	TYR	0	-0.077	-0.062	117.488	0.031	0.031	0.000	0.000	0.000	0.000
531	A	597	ALA	0	-0.022	0.003	117.720	0.012	0.012	0.000	0.000	0.000	0.000
532	A	598	THR	0	-0.059	-0.028	113.254	0.028	0.028	0.000	0.000	0.000	0.000
533	A	599	TRP	0	-0.051	-0.021	111.725	0.041	0.041	0.000	0.000	0.000	0.000
534	A	600	TYR	0	-0.014	-0.049	112.625	-0.028	-0.028	0.000	0.000	0.000	0.000
535	A	601	PRO	0	0.075	0.055	111.378	-0.026	-0.026	0.000	0.000	0.000	0.000
536	A	602	ASP	-1	-0.733	-0.847	112.916	2.889	2.889	0.000	0.000	0.000	0.000
537	A	603	PHE	0	-0.021	-0.004	114.904	-0.031	-0.031	0.000	0.000	0.000	0.000
538	A	604	SER	0	0.055	-0.007	118.415	-0.009	-0.009	0.000	0.000	0.000	0.000
539	A	605	LYS	1	0.942	0.975	120.727	-2.672	-2.672	0.000	0.000	0.000	0.000
540	A	606	GLY	0	-0.012	0.014	123.340	-0.028	-0.028	0.000	0.000	0.000	0.000
541	A	607	HIS	0	0.023	0.020	119.236	-0.031	-0.031	0.000	0.000	0.000	0.000
542	A	608	LEU	0	0.027	0.027	124.235	-0.019	-0.019	0.000	0.000	0.000	0.000
543	A	609	ASN	0	-0.030	-0.034	125.888	-0.041	-0.041	0.000	0.000	0.000	0.000
544	A	610	ALA	0	-0.081	-0.041	126.838	-0.020	-0.020	0.000	0.000	0.000	0.000
545	A	611	ILE	0	0.032	0.025	125.254	-0.013	-0.013	0.000	0.000	0.000	0.000
546	A	612	LEU	0	0.028	0.007	128.612	-0.016	-0.016	0.000	0.000	0.000	0.000
547	A	613	ALA	0	-0.015	-0.005	131.413	-0.024	-0.024	0.000	0.000	0.000	0.000
548	A	614	ILE	0	-0.095	-0.044	130.069	-0.029	-0.029	0.000	0.000	0.000	0.000
549	A	615	LYS	1	0.883	0.938	131.931	-2.482	-2.482	0.000	0.000	0.000	0.000
550	A	616	GLY	0	-0.024	0.017	135.715	-0.015	-0.015	0.000	0.000	0.000	0.000
551	A	617	ASN	0	-0.096	-0.050	138.170	-0.012	-0.012	0.000	0.000	0.000	0.000
552	A	618	LEU	0	0.004	-0.011	133.823	0.014	0.014	0.000	0.000	0.000	0.000
553	A	619	PRO	0	0.047	0.034	137.471	0.010	0.010	0.000	0.000	0.000	0.000
554	A	620	SER	0	0.024	0.004	137.148	0.009	0.009	0.000	0.000	0.000	0.000
555	A	621	SER	0	-0.027	-0.027	134.674	0.006	0.006	0.000	0.000	0.000	0.000
556	A	622	GLU	-1	-0.818	-0.887	132.609	2.493	2.493	0.000	0.000	0.000	0.000
557	A	623	VAL	0	-0.005	-0.017	131.347	0.023	0.023	0.000	0.000	0.000	0.000
558	A	624	ARG	1	0.932	0.968	130.639	-2.401	-2.401	0.000	0.000	0.000	0.000
559	A	625	SER	0	0.064	0.020	128.745	0.017	0.017	0.000	0.000	0.000	0.000
560	A	626	ILE	0	-0.006	-0.002	126.650	0.023	0.023	0.000	0.000	0.000	0.000
561	A	627	ARG	1	0.799	0.885	125.701	-2.523	-2.523	0.000	0.000	0.000	0.000
562	A	628	ASN	0	0.028	0.026	123.605	0.001	0.001	0.000	0.000	0.000	0.000
563	A	629	ILE	0	0.089	0.037	120.650	0.011	0.011	0.000	0.000	0.000	0.000
564	A	630	LEU	0	-0.145	-0.099	120.805	0.007	0.007	0.000	0.000	0.000	0.000
565	A	631	ASP	-1	-0.865	-0.919	118.762	2.718	2.718	0.000	0.000	0.000	0.000
566	A	632	ILE	0	-0.048	-0.005	116.249	0.006	0.006	0.000	0.000	0.000	0.000
567	A	633	ASN	0	-0.078	-0.050	114.067	0.004	0.004	0.000	0.000	0.000	0.000
568	A	634	THR	0	0.006	-0.027	109.123	-0.016	-0.016	0.000	0.000	0.000	0.000
569	A	635	GLY	0	-0.059	-0.012	108.518	-0.017	-0.017	0.000	0.000	0.000	0.000
570	A	636	VAL	0	-0.054	-0.021	105.791	0.025	0.025	0.000	0.000	0.000	0.000
571	A	637	GLN	0	0.017	-0.012	101.243	0.037	0.037	0.000	0.000	0.000	0.000
572	A	638	GLU	-1	-0.796	-0.863	105.018	3.048	3.048	0.000	0.000	0.000	0.000
573	A	639	PRO	0	-0.015	0.001	103.840	0.015	0.015	0.000	0.000	0.000	0.000
574	A	640	PRO	0	-0.015	-0.007	105.565	-0.008	-0.008	0.000	0.000	0.000	0.000
575	A	641	ARG	1	0.927	0.966	103.285	-3.133	-3.133	0.000	0.000	0.000	0.000
576	A	642	PRO	0	-0.015	-0.012	107.298	-0.033	-0.033	0.000	0.000	0.000	0.000
577	A	643	LEU	0	0.019	0.013	110.333	0.001	0.001	0.000	0.000	0.000	0.000
578	A	644	PHE	0	0.015	-0.011	113.615	-0.030	-0.030	0.000	0.000	0.000	0.000
579	A	645	SER	0	-0.093	-0.070	112.405	-0.020	-0.020	0.000	0.000	0.000	0.000
580	A	646	LEU	0	0.013	0.013	110.805	-0.012	-0.012	0.000	0.000	0.000	0.000
581	A	647	ILE	0	-0.017	0.013	114.957	-0.020	-0.020	0.000	0.000	0.000	0.000
582	A	648	LYS	1	0.845	0.936	116.566	-2.816	-2.816	0.000	0.000	0.000	0.000
583	A	649	VAL	0	0.004	-0.001	120.568	-0.014	-0.014	0.000	0.000	0.000	0.000
584	A	650	THR	0	-0.020	-0.003	124.322	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:67:ASP)