FMO DATABASE

FMODB ID: QYKRY

Calculation Name: 1JI6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JI6

Chain ID: A

ChEMBL ID:

UniProt ID: Q06117

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	589
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13374230.628953
FMO2-HF: Nuclear repulsion	13141892.558644
FMO2-HF: Total energy	-232338.070309
FMO2-MP2: Total energy	-233029.165386

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:64:ASP)

Summations of interaction energy for fragment #1(A:64: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.
19.022	24.078	13.252	-8.715	-9.592	0.101

Interaction energy analysis for fragmet #1(A:64:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.764 / q_NPA : -0.890

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	66	VAL	0	0.035	0.013	2.498	-24.878	-19.677	3.184	-3.663	-4.722	0.039
4	A	67	GLY	0	0.022	0.000	1.826	-28.188	-30.331	10.020	-4.178	-3.699	0.057
5	A	68	THR	0	-0.042	-0.014	3.058	-15.304	-13.894	0.045	-0.688	-0.767	0.004
6	A	69	GLY	0	0.012	0.000	5.147	-6.032	-5.920	-0.001	-0.005	-0.105	0.000
7	A	70	ILE	0	-0.017	-0.018	6.102	-5.864	-5.864	0.000	0.000	0.000	0.000
8	A	71	SER	0	0.020	0.017	7.463	-4.598	-4.598	0.000	0.000	0.000	0.000
9	A	72	VAL	0	-0.037	-0.021	8.987	-3.396	-3.396	0.000	0.000	0.000	0.000
10	A	73	VAL	0	-0.002	-0.012	11.080	-2.622	-2.622	0.000	0.000	0.000	0.000
11	A	74	GLY	0	0.026	0.025	12.404	-1.763	-1.763	0.000	0.000	0.000	0.000
12	A	75	GLN	0	-0.036	-0.030	10.918	-2.994	-2.994	0.000	0.000	0.000	0.000
13	A	76	ILE	0	-0.008	-0.006	14.982	-1.466	-1.466	0.000	0.000	0.000	0.000
14	A	77	LEU	0	-0.004	0.000	15.909	-1.285	-1.285	0.000	0.000	0.000	0.000
15	A	78	GLY	0	-0.017	0.005	18.248	-0.928	-0.928	0.000	0.000	0.000	0.000
16	A	79	VAL	0	-0.017	-0.008	19.334	-0.908	-0.908	0.000	0.000	0.000	0.000
17	A	80	VAL	0	0.004	0.003	21.078	-0.837	-0.837	0.000	0.000	0.000	0.000
18	A	81	GLY	0	-0.004	0.021	23.043	-0.623	-0.623	0.000	0.000	0.000	0.000
19	A	82	VAL	0	-0.073	-0.045	23.886	-0.581	-0.581	0.000	0.000	0.000	0.000
20	A	83	PRO	0	0.014	0.000	26.291	0.089	0.089	0.000	0.000	0.000	0.000
21	A	84	PHE	0	-0.002	-0.018	28.204	0.123	0.123	0.000	0.000	0.000	0.000
22	A	85	ALA	0	0.060	0.038	23.921	0.158	0.158	0.000	0.000	0.000	0.000
23	A	86	GLY	0	0.013	0.007	23.838	0.379	0.379	0.000	0.000	0.000	0.000
24	A	87	ALA	0	0.033	0.025	24.666	0.084	0.084	0.000	0.000	0.000	0.000
25	A	88	LEU	0	-0.005	-0.005	26.301	-0.149	-0.149	0.000	0.000	0.000	0.000
26	A	89	THR	0	-0.053	-0.025	23.632	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	90	SER	0	0.001	-0.022	21.901	-0.221	-0.221	0.000	0.000	0.000	0.000
28	A	91	PHE	0	0.050	0.031	16.338	0.250	0.250	0.000	0.000	0.000	0.000
29	A	92	TYR	0	-0.017	-0.062	18.042	0.781	0.781	0.000	0.000	0.000	0.000
30	A	93	GLN	0	0.022	0.026	17.849	0.165	0.165	0.000	0.000	0.000	0.000
31	A	94	SER	0	0.024	0.013	14.509	0.206	0.206	0.000	0.000	0.000	0.000
32	A	95	PHE	0	0.032	0.006	13.398	1.032	1.032	0.000	0.000	0.000	0.000
33	A	96	LEU	0	-0.007	-0.007	13.323	0.976	0.976	0.000	0.000	0.000	0.000
34	A	97	ASN	0	-0.008	-0.005	12.370	0.240	0.240	0.000	0.000	0.000	0.000
35	A	98	THR	0	-0.070	-0.012	7.893	1.405	1.405	0.000	0.000	0.000	0.000
36	A	99	ILE	0	0.024	0.003	8.471	1.977	1.977	0.000	0.000	0.000	0.000
37	A	100	TRP	0	-0.092	-0.045	10.595	0.099	0.099	0.000	0.000	0.000	0.000
38	A	101	PRO	0	0.064	0.054	9.039	-1.295	-1.295	0.000	0.000	0.000	0.000
39	A	102	SER	0	0.035	-0.008	12.349	0.104	0.104	0.000	0.000	0.000	0.000
40	A	103	ASP	-1	-0.862	-0.917	9.948	21.000	21.000	0.000	0.000	0.000	0.000
41	A	104	ALA	0	-0.020	-0.013	10.970	0.448	0.448	0.000	0.000	0.000	0.000
42	A	105	ASP	-1	-0.824	-0.910	6.329	25.593	25.593	0.000	0.000	0.000	0.000
43	A	106	PRO	0	-0.004	-0.005	5.268	2.082	2.082	0.000	0.000	0.000	0.000
44	A	107	TRP	0	0.013	0.006	6.352	2.669	2.669	0.000	0.000	0.000	0.000
45	A	108	LYS	1	0.809	0.895	8.412	-21.751	-21.751	0.000	0.000	0.000	0.000
46	A	109	ALA	0	0.016	0.010	3.967	0.453	0.532	0.000	-0.026	-0.053	0.000
47	A	110	PHE	0	0.015	0.000	6.082	2.860	2.860	0.000	0.000	0.000	0.000
48	A	111	MET	0	-0.079	-0.042	8.336	-1.710	-1.710	0.000	0.000	0.000	0.000
49	A	112	ALA	0	-0.024	-0.009	7.832	-2.243	-2.243	0.000	0.000	0.000	0.000
50	A	113	GLN	0	0.002	-0.002	6.066	-3.767	-3.767	0.000	0.000	0.000	0.000
51	A	114	VAL	0	0.033	0.004	7.614	-0.769	-0.769	0.000	0.000	0.000	0.000
52	A	115	GLU	-1	-0.806	-0.882	10.928	20.118	20.118	0.000	0.000	0.000	0.000
53	A	116	VAL	0	-0.003	-0.008	8.196	-1.705	-1.705	0.000	0.000	0.000	0.000
54	A	117	LEU	0	-0.048	0.002	8.898	-1.140	-1.140	0.000	0.000	0.000	0.000
55	A	118	ILE	0	-0.044	-0.036	11.848	-1.634	-1.634	0.000	0.000	0.000	0.000
56	A	119	ASP	-1	-0.943	-0.952	14.164	19.483	19.483	0.000	0.000	0.000	0.000
57	A	120	LYS	1	0.817	0.920	15.530	-17.073	-17.073	0.000	0.000	0.000	0.000
58	A	121	LYS	1	0.876	0.920	13.204	-20.740	-20.740	0.000	0.000	0.000	0.000
59	A	122	ILE	0	0.002	0.004	14.753	-1.040	-1.040	0.000	0.000	0.000	0.000
60	A	123	GLU	-1	-0.836	-0.928	18.373	13.542	13.542	0.000	0.000	0.000	0.000
61	A	124	GLU	-1	-0.884	-0.950	19.855	13.679	13.679	0.000	0.000	0.000	0.000
62	A	125	TYR	0	0.020	-0.002	20.815	0.250	0.250	0.000	0.000	0.000	0.000
63	A	126	ALA	0	0.002	0.001	21.033	0.125	0.125	0.000	0.000	0.000	0.000
64	A	127	LYS	1	0.888	0.937	12.778	-21.547	-21.547	0.000	0.000	0.000	0.000
65	A	128	SER	0	0.001	0.001	17.369	0.378	0.378	0.000	0.000	0.000	0.000
66	A	129	LYS	1	0.867	0.933	19.420	-12.681	-12.681	0.000	0.000	0.000	0.000
67	A	130	ALA	0	0.019	0.005	17.116	-0.105	-0.105	0.000	0.000	0.000	0.000
68	A	131	LEU	0	0.032	-0.005	12.701	0.127	0.127	0.000	0.000	0.000	0.000
69	A	132	ALA	0	0.009	0.017	16.456	-0.111	-0.111	0.000	0.000	0.000	0.000
70	A	133	GLU	-1	-0.865	-0.899	19.783	12.207	12.207	0.000	0.000	0.000	0.000
71	A	134	LEU	0	-0.009	-0.015	13.551	-0.212	-0.212	0.000	0.000	0.000	0.000
72	A	135	GLN	0	-0.002	0.011	16.942	0.011	0.011	0.000	0.000	0.000	0.000
73	A	136	GLY	0	0.007	0.006	18.112	-0.300	-0.300	0.000	0.000	0.000	0.000
74	A	137	LEU	0	-0.032	-0.017	18.434	-0.231	-0.231	0.000	0.000	0.000	0.000
75	A	138	GLN	0	-0.061	-0.038	15.113	-0.618	-0.618	0.000	0.000	0.000	0.000
76	A	139	ASN	0	0.002	0.015	17.780	-0.214	-0.214	0.000	0.000	0.000	0.000
77	A	140	ASN	0	0.004	-0.006	20.918	-0.351	-0.351	0.000	0.000	0.000	0.000
78	A	141	PHE	0	-0.019	-0.008	17.550	-0.463	-0.463	0.000	0.000	0.000	0.000
79	A	142	GLU	-1	-0.854	-0.920	18.801	13.984	13.984	0.000	0.000	0.000	0.000
80	A	143	ASP	-1	-0.887	-0.941	20.797	10.800	10.800	0.000	0.000	0.000	0.000
81	A	144	TYR	0	-0.067	-0.073	23.550	-0.600	-0.600	0.000	0.000	0.000	0.000
82	A	145	VAL	0	0.039	0.021	20.488	-0.416	-0.416	0.000	0.000	0.000	0.000
83	A	146	ASN	0	-0.045	-0.022	22.304	-0.430	-0.430	0.000	0.000	0.000	0.000
84	A	147	ALA	0	-0.032	-0.012	25.594	-0.444	-0.444	0.000	0.000	0.000	0.000
85	A	148	LEU	0	-0.027	-0.011	25.286	-0.419	-0.419	0.000	0.000	0.000	0.000
86	A	149	ASN	0	-0.028	-0.026	23.462	-0.355	-0.355	0.000	0.000	0.000	0.000
87	A	150	SER	0	-0.073	-0.036	27.826	-0.357	-0.357	0.000	0.000	0.000	0.000
88	A	151	TRP	0	-0.027	-0.031	31.146	-0.383	-0.383	0.000	0.000	0.000	0.000
89	A	152	LYS	1	0.877	0.945	25.637	-11.271	-11.271	0.000	0.000	0.000	0.000
90	A	153	LYS	1	0.943	0.982	28.106	-10.109	-10.109	0.000	0.000	0.000	0.000
91	A	154	THR	0	-0.087	-0.034	33.303	-0.251	-0.251	0.000	0.000	0.000	0.000
92	A	155	PRO	0	0.037	0.022	36.501	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	156	LEU	0	0.083	0.029	39.229	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	157	SER	0	-0.002	-0.006	41.290	0.025	0.025	0.000	0.000	0.000	0.000
95	A	158	LEU	0	-0.026	-0.010	40.745	-0.111	-0.111	0.000	0.000	0.000	0.000
96	A	159	ARG	1	0.785	0.899	34.992	-8.208	-8.208	0.000	0.000	0.000	0.000
97	A	160	SER	0	-0.018	-0.004	40.292	-0.174	-0.174	0.000	0.000	0.000	0.000
98	A	161	LYS	1	0.973	0.958	40.509	-6.790	-6.790	0.000	0.000	0.000	0.000
99	A	162	ARG	1	1.024	1.021	36.982	-7.574	-7.574	0.000	0.000	0.000	0.000
100	A	163	SER	0	-0.057	-0.034	36.580	0.123	0.123	0.000	0.000	0.000	0.000
101	A	164	GLN	0	0.023	0.011	35.968	0.022	0.022	0.000	0.000	0.000	0.000
102	A	165	ASP	-1	-0.805	-0.888	36.449	7.594	7.594	0.000	0.000	0.000	0.000
103	A	166	ARG	1	0.968	0.991	31.475	-8.825	-8.825	0.000	0.000	0.000	0.000
104	A	167	ILE	0	-0.033	-0.013	29.453	0.214	0.214	0.000	0.000	0.000	0.000
105	A	168	ARG	1	0.833	0.888	31.503	-7.627	-7.627	0.000	0.000	0.000	0.000
106	A	169	GLU	-1	-0.958	-0.963	32.417	8.730	8.730	0.000	0.000	0.000	0.000
107	A	170	LEU	0	0.001	-0.005	27.959	0.184	0.184	0.000	0.000	0.000	0.000
108	A	171	PHE	0	-0.015	0.008	27.336	0.353	0.353	0.000	0.000	0.000	0.000
109	A	172	SER	0	-0.019	-0.038	28.427	0.187	0.187	0.000	0.000	0.000	0.000
110	A	173	GLN	0	-0.018	0.005	27.871	0.220	0.220	0.000	0.000	0.000	0.000
111	A	174	ALA	0	0.062	0.035	23.869	0.260	0.260	0.000	0.000	0.000	0.000
112	A	175	GLU	-1	-0.735	-0.874	24.855	10.724	10.724	0.000	0.000	0.000	0.000
113	A	176	SER	0	-0.002	-0.004	26.591	0.151	0.151	0.000	0.000	0.000	0.000
114	A	177	HIS	0	-0.029	-0.001	23.003	0.027	0.027	0.000	0.000	0.000	0.000
115	A	178	PHE	0	0.013	-0.016	18.412	0.253	0.253	0.000	0.000	0.000	0.000
116	A	179	ARG	1	0.777	0.899	23.515	-9.964	-9.964	0.000	0.000	0.000	0.000
117	A	180	ASN	0	-0.032	-0.030	26.346	-0.106	-0.106	0.000	0.000	0.000	0.000
118	A	181	SER	0	0.025	0.002	21.545	-0.054	-0.054	0.000	0.000	0.000	0.000
119	A	182	MET	0	-0.038	-0.009	20.161	0.573	0.573	0.000	0.000	0.000	0.000
120	A	183	PRO	0	0.019	0.009	22.071	0.492	0.492	0.000	0.000	0.000	0.000
121	A	184	SER	0	-0.010	-0.008	21.118	0.052	0.052	0.000	0.000	0.000	0.000
122	A	185	PHE	0	-0.055	-0.021	17.423	0.567	0.567	0.000	0.000	0.000	0.000
123	A	186	ALA	0	-0.020	-0.020	19.160	0.686	0.686	0.000	0.000	0.000	0.000
124	A	187	VAL	0	-0.033	-0.001	21.442	-0.736	-0.736	0.000	0.000	0.000	0.000
125	A	188	SER	0	0.022	0.013	23.053	0.144	0.144	0.000	0.000	0.000	0.000
126	A	189	LYS	1	0.845	0.930	23.817	-12.756	-12.756	0.000	0.000	0.000	0.000
127	A	190	PHE	0	-0.080	-0.071	19.431	0.417	0.417	0.000	0.000	0.000	0.000
128	A	191	GLU	-1	-0.794	-0.870	19.085	14.540	14.540	0.000	0.000	0.000	0.000
129	A	192	VAL	0	0.017	0.017	15.830	0.916	0.916	0.000	0.000	0.000	0.000
130	A	193	LEU	0	-0.047	-0.012	14.185	1.005	1.005	0.000	0.000	0.000	0.000
131	A	194	PHE	0	0.031	0.005	13.773	1.540	1.540	0.000	0.000	0.000	0.000
132	A	195	LEU	0	-0.037	-0.015	14.098	0.302	0.302	0.000	0.000	0.000	0.000
133	A	196	PRO	0	0.041	0.024	9.924	-0.988	-0.988	0.000	0.000	0.000	0.000
134	A	197	THR	0	0.004	0.003	12.223	0.280	0.280	0.000	0.000	0.000	0.000
135	A	198	TYR	0	0.044	0.022	13.335	-1.011	-1.011	0.000	0.000	0.000	0.000
136	A	199	ALA	0	0.009	0.003	14.149	-0.849	-0.849	0.000	0.000	0.000	0.000
137	A	200	GLN	0	0.040	0.013	10.623	-2.388	-2.388	0.000	0.000	0.000	0.000
138	A	201	ALA	0	0.019	0.015	14.086	-0.823	-0.823	0.000	0.000	0.000	0.000
139	A	202	ALA	0	0.004	-0.006	16.711	-0.934	-0.934	0.000	0.000	0.000	0.000
140	A	203	ASN	0	0.051	0.025	15.301	-1.548	-1.548	0.000	0.000	0.000	0.000
141	A	204	THR	0	-0.015	0.003	16.200	-0.376	-0.376	0.000	0.000	0.000	0.000
142	A	205	HIS	0	0.022	0.034	18.755	-0.483	-0.483	0.000	0.000	0.000	0.000
143	A	206	LEU	0	0.002	-0.004	21.756	-0.731	-0.731	0.000	0.000	0.000	0.000
144	A	207	LEU	0	-0.020	0.004	17.899	-0.614	-0.614	0.000	0.000	0.000	0.000
145	A	208	LEU	0	0.011	0.034	22.192	-0.434	-0.434	0.000	0.000	0.000	0.000
146	A	209	LEU	0	0.005	-0.010	24.129	-0.595	-0.595	0.000	0.000	0.000	0.000
147	A	210	LYS	1	0.828	0.921	23.716	-12.772	-12.772	0.000	0.000	0.000	0.000
148	A	211	ASP	-1	-0.774	-0.832	25.596	11.286	11.286	0.000	0.000	0.000	0.000
149	A	212	ALA	0	-0.011	-0.001	28.339	-0.380	-0.380	0.000	0.000	0.000	0.000
150	A	213	GLN	0	-0.069	-0.039	31.103	-0.634	-0.634	0.000	0.000	0.000	0.000
151	A	214	VAL	0	-0.042	-0.011	29.277	-0.222	-0.222	0.000	0.000	0.000	0.000
152	A	215	PHE	0	-0.003	-0.014	28.139	-0.223	-0.223	0.000	0.000	0.000	0.000
153	A	216	GLY	0	0.040	0.024	33.516	-0.231	-0.231	0.000	0.000	0.000	0.000
154	A	217	GLU	-1	-0.923	-0.964	35.387	7.391	7.391	0.000	0.000	0.000	0.000
155	A	218	GLU	-1	-0.788	-0.861	34.956	8.323	8.323	0.000	0.000	0.000	0.000
156	A	219	TRP	0	-0.028	-0.019	29.274	-0.150	-0.150	0.000	0.000	0.000	0.000
157	A	220	GLY	0	-0.035	-0.013	36.943	-0.063	-0.063	0.000	0.000	0.000	0.000
158	A	221	TYR	0	-0.049	-0.008	33.374	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	222	SER	0	-0.019	-0.028	39.033	-0.112	-0.112	0.000	0.000	0.000	0.000
160	A	223	SER	0	0.026	-0.007	40.204	0.222	0.222	0.000	0.000	0.000	0.000
161	A	224	GLU	-1	-0.869	-0.934	40.433	7.277	7.277	0.000	0.000	0.000	0.000
162	A	225	ASP	-1	-0.807	-0.870	37.481	8.003	8.003	0.000	0.000	0.000	0.000
163	A	226	VAL	0	-0.009	-0.018	35.552	0.310	0.310	0.000	0.000	0.000	0.000
164	A	227	ALA	0	0.013	0.000	35.705	0.294	0.294	0.000	0.000	0.000	0.000
165	A	228	GLU	-1	-0.945	-0.971	36.365	8.291	8.291	0.000	0.000	0.000	0.000
166	A	229	PHE	0	-0.030	-0.015	31.146	0.324	0.324	0.000	0.000	0.000	0.000
167	A	230	TYR	0	-0.061	-0.047	31.879	0.205	0.205	0.000	0.000	0.000	0.000
168	A	231	HIS	0	0.045	0.017	32.859	0.341	0.341	0.000	0.000	0.000	0.000
169	A	232	ARG	1	0.795	0.898	29.803	-9.494	-9.494	0.000	0.000	0.000	0.000
170	A	233	GLN	0	0.055	0.022	27.583	0.100	0.100	0.000	0.000	0.000	0.000
171	A	234	LEU	0	-0.023	0.001	28.807	0.432	0.432	0.000	0.000	0.000	0.000
172	A	235	LYS	1	0.906	0.952	30.239	-9.217	-9.217	0.000	0.000	0.000	0.000
173	A	236	LEU	0	0.002	0.011	26.104	0.106	0.106	0.000	0.000	0.000	0.000
174	A	237	THR	0	-0.013	-0.007	24.974	0.587	0.587	0.000	0.000	0.000	0.000
175	A	238	GLN	0	-0.054	-0.024	25.261	0.203	0.203	0.000	0.000	0.000	0.000
176	A	239	GLN	0	-0.013	-0.009	26.434	0.470	0.470	0.000	0.000	0.000	0.000
177	A	240	TYR	0	0.003	-0.033	21.690	0.304	0.304	0.000	0.000	0.000	0.000
178	A	241	THR	0	0.002	-0.003	21.653	0.943	0.943	0.000	0.000	0.000	0.000
179	A	242	ASP	-1	-0.765	-0.889	22.208	12.243	12.243	0.000	0.000	0.000	0.000
180	A	243	HIS	0	-0.040	-0.010	20.368	-0.335	-0.335	0.000	0.000	0.000	0.000
181	A	244	CYS	0	-0.023	-0.015	17.917	0.633	0.633	0.000	0.000	0.000	0.000
182	A	245	VAL	0	0.030	0.011	19.264	0.504	0.504	0.000	0.000	0.000	0.000
183	A	246	ASN	0	-0.046	-0.015	21.015	0.283	0.283	0.000	0.000	0.000	0.000
184	A	247	TRP	0	0.071	0.012	19.521	-0.063	-0.063	0.000	0.000	0.000	0.000
185	A	248	TYR	0	0.011	0.024	15.199	0.860	0.860	0.000	0.000	0.000	0.000
186	A	249	ASN	0	0.025	0.000	18.515	0.476	0.476	0.000	0.000	0.000	0.000
187	A	250	VAL	0	-0.031	-0.004	21.579	-0.150	-0.150	0.000	0.000	0.000	0.000
188	A	251	GLY	0	0.005	-0.011	18.018	-0.181	-0.181	0.000	0.000	0.000	0.000
189	A	252	LEU	0	-0.007	0.005	17.365	0.096	0.096	0.000	0.000	0.000	0.000
190	A	253	ASN	0	-0.002	-0.017	19.006	-0.069	-0.069	0.000	0.000	0.000	0.000
191	A	254	GLY	0	-0.018	0.008	21.040	-0.651	-0.651	0.000	0.000	0.000	0.000
192	A	255	LEU	0	-0.034	-0.016	15.709	-0.159	-0.159	0.000	0.000	0.000	0.000
193	A	256	ARG	1	0.863	0.946	20.174	-13.645	-13.645	0.000	0.000	0.000	0.000
194	A	257	GLY	0	0.045	0.020	23.247	-0.318	-0.318	0.000	0.000	0.000	0.000
195	A	258	SER	0	-0.015	-0.022	24.881	0.076	0.076	0.000	0.000	0.000	0.000
196	A	259	THR	0	0.012	0.005	23.998	-0.156	-0.156	0.000	0.000	0.000	0.000
197	A	260	TYR	0	0.092	0.067	20.191	0.325	0.325	0.000	0.000	0.000	0.000
198	A	261	ASP	-1	-0.785	-0.894	19.518	17.127	17.127	0.000	0.000	0.000	0.000
199	A	262	ALA	0	0.024	0.008	19.135	0.796	0.796	0.000	0.000	0.000	0.000
200	A	263	TRP	0	0.002	-0.023	17.817	0.993	0.993	0.000	0.000	0.000	0.000
201	A	264	VAL	0	0.002	-0.007	16.104	0.777	0.777	0.000	0.000	0.000	0.000
202	A	265	LYS	1	0.860	0.930	14.706	-16.007	-16.007	0.000	0.000	0.000	0.000
203	A	266	PHE	0	-0.003	0.000	14.853	1.214	1.214	0.000	0.000	0.000	0.000
204	A	267	ASN	0	-0.003	-0.018	14.803	-0.315	-0.315	0.000	0.000	0.000	0.000
205	A	268	ARG	1	0.893	0.938	6.677	-37.304	-37.304	0.000	0.000	0.000	0.000
206	A	269	PHE	0	0.008	0.010	10.855	2.664	2.664	0.000	0.000	0.000	0.000
207	A	270	ARG	1	0.817	0.889	12.486	-16.423	-16.423	0.000	0.000	0.000	0.000
208	A	271	ARG	1	0.820	0.892	8.507	-31.125	-31.125	0.000	0.000	0.000	0.000
209	A	272	GLU	-1	-0.746	-0.857	6.248	49.848	49.848	0.000	0.000	0.000	0.000
210	A	273	MET	0	-0.005	-0.002	8.693	1.628	1.628	0.000	0.000	0.000	0.000
211	A	274	THR	0	-0.027	-0.023	11.474	-1.964	-1.964	0.000	0.000	0.000	0.000
212	A	275	LEU	0	-0.029	-0.015	7.301	-0.908	-0.908	0.000	0.000	0.000	0.000
213	A	276	THR	0	-0.043	-0.031	7.582	1.770	1.770	0.000	0.000	0.000	0.000
214	A	277	VAL	0	-0.023	-0.010	9.492	-1.795	-1.795	0.000	0.000	0.000	0.000
215	A	278	LEU	0	-0.037	-0.001	13.229	-1.390	-1.390	0.000	0.000	0.000	0.000
216	A	279	ASP	-1	-0.751	-0.862	12.556	21.370	21.370	0.000	0.000	0.000	0.000
217	A	280	LEU	0	-0.039	-0.017	13.427	-0.790	-0.790	0.000	0.000	0.000	0.000
218	A	281	ILE	0	-0.010	-0.019	15.320	-1.277	-1.277	0.000	0.000	0.000	0.000
219	A	282	VAL	0	-0.047	-0.007	17.789	-1.076	-1.076	0.000	0.000	0.000	0.000
220	A	283	LEU	0	-0.016	-0.021	16.700	-0.948	-0.948	0.000	0.000	0.000	0.000
221	A	284	PHE	0	0.012	0.011	18.107	-0.641	-0.641	0.000	0.000	0.000	0.000
222	A	285	PRO	0	0.011	0.002	22.364	-0.524	-0.524	0.000	0.000	0.000	0.000
223	A	286	PHE	0	-0.025	-0.010	22.673	-0.649	-0.649	0.000	0.000	0.000	0.000
224	A	287	TYR	0	0.013	-0.015	18.698	-0.262	-0.262	0.000	0.000	0.000	0.000
225	A	288	ASP	-1	-0.763	-0.855	25.675	9.518	9.518	0.000	0.000	0.000	0.000
226	A	289	ILE	0	-0.031	-0.035	28.012	-0.236	-0.236	0.000	0.000	0.000	0.000
227	A	290	ARG	1	0.846	0.932	30.437	-9.099	-9.099	0.000	0.000	0.000	0.000
228	A	291	LEU	0	-0.034	0.003	31.261	-0.263	-0.263	0.000	0.000	0.000	0.000
229	A	292	TYR	0	-0.045	-0.064	29.446	-0.119	-0.119	0.000	0.000	0.000	0.000
230	A	293	SER	0	0.019	0.012	30.281	0.284	0.284	0.000	0.000	0.000	0.000
231	A	294	LYS	1	0.855	0.917	32.330	-8.661	-8.661	0.000	0.000	0.000	0.000
232	A	295	GLY	0	0.023	0.048	27.967	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	296	VAL	0	-0.051	-0.053	25.732	-0.365	-0.365	0.000	0.000	0.000	0.000
234	A	297	LYS	1	0.831	0.910	25.401	-10.870	-10.870	0.000	0.000	0.000	0.000
235	A	298	THR	0	-0.031	-0.051	22.021	-0.327	-0.327	0.000	0.000	0.000	0.000
236	A	299	GLU	-1	-0.787	-0.900	20.834	13.078	13.078	0.000	0.000	0.000	0.000
237	A	300	LEU	0	-0.010	0.005	15.328	-0.439	-0.439	0.000	0.000	0.000	0.000
238	A	301	THR	0	-0.024	-0.030	19.074	0.139	0.139	0.000	0.000	0.000	0.000
239	A	302	ARG	1	0.723	0.829	12.828	-22.022	-22.022	0.000	0.000	0.000	0.000
240	A	303	ASP	-1	-0.836	-0.893	17.746	15.300	15.300	0.000	0.000	0.000	0.000
241	A	304	ILE	0	-0.019	-0.007	11.664	0.623	0.623	0.000	0.000	0.000	0.000
242	A	305	PHE	0	0.049	0.021	14.774	-0.772	-0.772	0.000	0.000	0.000	0.000
243	A	306	THR	0	0.043	0.046	11.037	1.170	1.170	0.000	0.000	0.000	0.000
244	A	307	ASP	-1	-0.801	-0.869	11.539	26.110	26.110	0.000	0.000	0.000	0.000
245	A	308	PRO	0	-0.001	0.008	14.221	-0.228	-0.228	0.000	0.000	0.000	0.000
246	A	309	ILE	0	-0.021	-0.007	16.639	0.623	0.623	0.000	0.000	0.000	0.000
247	A	310	PHE	0	0.006	-0.005	17.734	0.288	0.288	0.000	0.000	0.000	0.000
248	A	311	SER	0	0.012	0.011	16.888	0.091	0.091	0.000	0.000	0.000	0.000
249	A	312	LEU	0	-0.011	-0.001	18.888	-0.590	-0.590	0.000	0.000	0.000	0.000
250	A	313	ASN	0	0.050	0.011	21.335	-0.444	-0.444	0.000	0.000	0.000	0.000
251	A	314	THR	0	-0.010	-0.009	22.288	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	315	LEU	0	-0.018	-0.022	25.102	-0.409	-0.409	0.000	0.000	0.000	0.000
253	A	316	GLN	0	0.019	0.036	19.014	-0.259	-0.259	0.000	0.000	0.000	0.000
254	A	317	GLU	-1	-0.929	-0.982	23.859	12.003	12.003	0.000	0.000	0.000	0.000
255	A	318	TYR	0	-0.080	-0.043	27.119	-0.519	-0.519	0.000	0.000	0.000	0.000
256	A	319	GLY	0	0.051	0.036	24.851	-0.160	-0.160	0.000	0.000	0.000	0.000
257	A	320	PRO	0	-0.035	-0.016	24.720	-0.385	-0.385	0.000	0.000	0.000	0.000
258	A	321	THR	0	0.001	-0.018	25.621	0.389	0.389	0.000	0.000	0.000	0.000
259	A	322	PHE	0	0.054	0.015	21.508	0.046	0.046	0.000	0.000	0.000	0.000
260	A	323	LEU	0	0.027	0.014	25.445	0.143	0.143	0.000	0.000	0.000	0.000
261	A	324	SER	0	-0.031	-0.003	27.848	-0.158	-0.158	0.000	0.000	0.000	0.000
262	A	325	ILE	0	0.005	0.010	21.950	-0.118	-0.118	0.000	0.000	0.000	0.000
263	A	326	GLU	-1	-0.764	-0.871	21.694	15.183	15.183	0.000	0.000	0.000	0.000
264	A	327	ASN	0	-0.104	-0.047	25.113	0.021	0.021	0.000	0.000	0.000	0.000
265	A	328	SER	0	-0.048	-0.014	27.220	-0.584	-0.584	0.000	0.000	0.000	0.000
266	A	329	ILE	0	-0.029	0.017	21.438	-0.049	-0.049	0.000	0.000	0.000	0.000
267	A	330	ARG	1	0.778	0.872	24.549	-12.702	-12.702	0.000	0.000	0.000	0.000
268	A	331	LYS	1	0.980	0.989	25.097	-9.481	-9.481	0.000	0.000	0.000	0.000
269	A	332	PRO	0	0.020	-0.006	25.917	0.048	0.048	0.000	0.000	0.000	0.000
270	A	333	HIS	1	0.779	0.880	23.427	-13.331	-13.331	0.000	0.000	0.000	0.000
271	A	334	LEU	0	0.003	0.004	27.208	0.292	0.292	0.000	0.000	0.000	0.000
272	A	335	PHE	0	-0.009	-0.003	21.162	0.083	0.083	0.000	0.000	0.000	0.000
273	A	336	ASP	-1	-0.798	-0.849	25.590	11.321	11.321	0.000	0.000	0.000	0.000
274	A	337	TYR	0	0.031	0.001	24.337	0.665	0.665	0.000	0.000	0.000	0.000
275	A	338	LEU	0	0.052	0.027	22.911	-0.477	-0.477	0.000	0.000	0.000	0.000
276	A	339	GLN	0	-0.062	-0.041	25.741	0.050	0.050	0.000	0.000	0.000	0.000
277	A	340	GLY	0	0.041	0.011	28.568	-0.124	-0.124	0.000	0.000	0.000	0.000
278	A	341	ILE	0	-0.025	0.006	23.918	0.121	0.121	0.000	0.000	0.000	0.000
279	A	342	GLU	-1	-0.816	-0.896	28.591	8.882	8.882	0.000	0.000	0.000	0.000
280	A	343	PHE	0	0.006	-0.010	25.318	0.014	0.014	0.000	0.000	0.000	0.000
281	A	344	HIS	0	-0.027	-0.034	30.639	-0.476	-0.476	0.000	0.000	0.000	0.000
282	A	345	THR	0	0.019	0.019	31.651	0.419	0.419	0.000	0.000	0.000	0.000
283	A	346	ARG	1	0.910	0.955	33.255	-9.364	-9.364	0.000	0.000	0.000	0.000
284	A	347	LEU	0	0.043	0.028	34.032	0.252	0.252	0.000	0.000	0.000	0.000
285	A	348	GLN	0	-0.009	0.007	31.559	-0.332	-0.332	0.000	0.000	0.000	0.000
286	A	349	PRO	0	-0.015	-0.012	34.823	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	350	GLY	0	0.087	0.039	36.582	0.190	0.190	0.000	0.000	0.000	0.000
288	A	351	TYR	0	-0.060	-0.031	37.361	-0.265	-0.265	0.000	0.000	0.000	0.000
289	A	352	PHE	0	0.004	-0.008	38.444	-0.287	-0.287	0.000	0.000	0.000	0.000
290	A	353	GLY	0	0.041	0.037	40.680	-0.144	-0.144	0.000	0.000	0.000	0.000
291	A	354	LYS	1	0.875	0.921	39.425	-7.974	-7.974	0.000	0.000	0.000	0.000
292	A	355	ASP	-1	-0.853	-0.937	35.538	8.868	8.868	0.000	0.000	0.000	0.000
293	A	356	SER	0	-0.013	0.005	35.307	0.162	0.162	0.000	0.000	0.000	0.000
294	A	357	PHE	0	-0.043	-0.009	29.078	-0.059	-0.059	0.000	0.000	0.000	0.000
295	A	358	ASN	0	0.005	-0.007	33.224	-0.190	-0.190	0.000	0.000	0.000	0.000
296	A	359	TYR	0	-0.031	-0.008	28.640	0.287	0.287	0.000	0.000	0.000	0.000
297	A	360	TRP	0	-0.007	-0.020	23.162	-0.442	-0.442	0.000	0.000	0.000	0.000
298	A	361	SER	0	0.006	-0.016	28.245	0.263	0.263	0.000	0.000	0.000	0.000
299	A	362	GLY	0	0.033	-0.004	29.754	0.048	0.048	0.000	0.000	0.000	0.000
300	A	363	ASN	0	-0.027	-0.035	26.850	0.118	0.118	0.000	0.000	0.000	0.000
301	A	364	TYR	0	0.013	0.029	30.353	-0.211	-0.211	0.000	0.000	0.000	0.000
302	A	365	VAL	0	-0.019	-0.013	25.887	0.168	0.168	0.000	0.000	0.000	0.000
303	A	366	GLU	-1	-0.876	-0.926	29.254	9.156	9.156	0.000	0.000	0.000	0.000
304	A	367	THR	0	0.024	-0.015	26.478	0.248	0.248	0.000	0.000	0.000	0.000
305	A	368	ARG	1	0.914	0.970	29.118	-10.200	-10.200	0.000	0.000	0.000	0.000
306	A	369	PRO	0	-0.021	-0.016	29.442	0.377	0.377	0.000	0.000	0.000	0.000
307	A	370	SER	0	0.009	0.010	29.459	0.185	0.185	0.000	0.000	0.000	0.000
308	A	371	ILE	0	0.004	0.005	30.563	-0.411	-0.411	0.000	0.000	0.000	0.000
309	A	372	GLY	0	0.045	0.008	32.992	-0.073	-0.073	0.000	0.000	0.000	0.000
310	A	373	SER	0	-0.042	-0.026	35.173	-0.376	-0.376	0.000	0.000	0.000	0.000
311	A	374	SER	0	0.014	-0.012	34.650	0.321	0.321	0.000	0.000	0.000	0.000
312	A	375	LYS	1	0.907	0.978	35.494	-8.361	-8.361	0.000	0.000	0.000	0.000
313	A	376	THR	0	0.067	0.022	33.546	0.131	0.131	0.000	0.000	0.000	0.000
314	A	377	ILE	0	-0.056	-0.016	31.315	-0.329	-0.329	0.000	0.000	0.000	0.000
315	A	378	THR	0	0.015	0.016	32.064	0.216	0.216	0.000	0.000	0.000	0.000
316	A	379	SER	0	-0.028	0.002	29.878	-0.071	-0.071	0.000	0.000	0.000	0.000
317	A	380	PRO	0	0.004	-0.012	31.121	-0.290	-0.290	0.000	0.000	0.000	0.000
318	A	381	PHE	0	0.010	0.002	32.121	0.148	0.148	0.000	0.000	0.000	0.000
319	A	382	TYR	0	0.037	0.023	28.147	-0.120	-0.120	0.000	0.000	0.000	0.000
320	A	383	GLY	0	0.045	0.032	30.592	0.081	0.081	0.000	0.000	0.000	0.000
321	A	384	ASP	-1	-0.876	-0.938	31.283	9.267	9.267	0.000	0.000	0.000	0.000
322	A	385	LYS	1	0.821	0.928	33.865	-8.634	-8.634	0.000	0.000	0.000	0.000
323	A	386	SER	0	-0.044	-0.020	35.579	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	387	THR	0	-0.100	-0.045	36.743	-0.174	-0.174	0.000	0.000	0.000	0.000
325	A	388	GLU	-1	-0.852	-0.921	36.353	8.250	8.250	0.000	0.000	0.000	0.000
326	A	389	PRO	0	-0.012	-0.010	37.904	0.018	0.018	0.000	0.000	0.000	0.000
327	A	390	VAL	0	-0.013	0.011	35.123	0.252	0.252	0.000	0.000	0.000	0.000
328	A	391	GLN	0	-0.064	-0.041	31.890	-0.191	-0.191	0.000	0.000	0.000	0.000
329	A	392	LYS	1	0.806	0.892	32.256	-9.109	-9.109	0.000	0.000	0.000	0.000
330	A	393	LEU	0	0.001	0.019	27.017	-0.106	-0.106	0.000	0.000	0.000	0.000
331	A	394	SER	0	-0.020	-0.022	29.904	0.027	0.027	0.000	0.000	0.000	0.000
332	A	395	PHE	0	-0.002	-0.026	25.208	0.009	0.009	0.000	0.000	0.000	0.000
333	A	396	ASP	-1	-0.860	-0.911	27.612	10.029	10.029	0.000	0.000	0.000	0.000
334	A	397	GLY	0	-0.006	-0.002	29.237	-0.147	-0.147	0.000	0.000	0.000	0.000
335	A	398	GLN	0	-0.088	-0.039	25.444	0.298	0.298	0.000	0.000	0.000	0.000
336	A	399	LYS	1	0.919	0.986	20.948	-12.936	-12.936	0.000	0.000	0.000	0.000
337	A	400	VAL	0	0.001	-0.011	19.201	0.170	0.170	0.000	0.000	0.000	0.000
338	A	401	TYR	0	0.030	0.009	15.926	0.695	0.695	0.000	0.000	0.000	0.000
339	A	402	ARG	1	0.825	0.874	13.933	-19.665	-19.665	0.000	0.000	0.000	0.000
340	A	403	THR	0	-0.002	0.004	15.612	-1.321	-1.321	0.000	0.000	0.000	0.000
341	A	404	ILE	0	-0.005	0.007	15.766	1.311	1.311	0.000	0.000	0.000	0.000
342	A	405	ALA	0	-0.020	-0.007	17.777	-1.222	-1.222	0.000	0.000	0.000	0.000
343	A	406	ASN	0	-0.030	-0.005	19.334	0.779	0.779	0.000	0.000	0.000	0.000
344	A	407	THR	0	-0.005	-0.029	22.048	-0.348	-0.348	0.000	0.000	0.000	0.000
345	A	408	ASP	-1	-0.788	-0.899	23.855	10.877	10.877	0.000	0.000	0.000	0.000
346	A	409	VAL	0	-0.025	-0.030	26.157	0.207	0.207	0.000	0.000	0.000	0.000
347	A	410	ALA	0	0.031	0.027	28.895	-0.310	-0.310	0.000	0.000	0.000	0.000
348	A	411	ALA	0	-0.016	-0.010	31.664	0.078	0.078	0.000	0.000	0.000	0.000
349	A	412	TRP	0	-0.034	-0.029	33.301	-0.439	-0.439	0.000	0.000	0.000	0.000
350	A	413	PRO	0	0.037	0.016	36.352	0.114	0.114	0.000	0.000	0.000	0.000
351	A	414	ASN	0	-0.075	-0.038	38.604	0.196	0.196	0.000	0.000	0.000	0.000
352	A	415	GLY	0	0.043	0.018	34.967	-0.007	-0.007	0.000	0.000	0.000	0.000
353	A	416	LYS	1	0.820	0.933	33.489	-8.632	-8.632	0.000	0.000	0.000	0.000
354	A	417	VAL	0	0.019	0.010	28.352	-0.095	-0.095	0.000	0.000	0.000	0.000
355	A	418	TYR	0	-0.003	-0.006	30.174	0.092	0.092	0.000	0.000	0.000	0.000
356	A	419	LEU	0	0.020	0.014	23.657	0.047	0.047	0.000	0.000	0.000	0.000
357	A	420	GLY	0	0.036	0.012	26.283	-0.295	-0.295	0.000	0.000	0.000	0.000
358	A	421	VAL	0	-0.009	0.012	22.461	0.126	0.126	0.000	0.000	0.000	0.000
359	A	422	THR	0	0.034	-0.001	25.125	-0.345	-0.345	0.000	0.000	0.000	0.000
360	A	423	LYS	1	0.858	0.921	24.614	-13.231	-13.231	0.000	0.000	0.000	0.000
361	A	424	VAL	0	-0.024	-0.009	20.429	0.675	0.675	0.000	0.000	0.000	0.000
362	A	425	ASP	-1	-0.821	-0.868	21.143	12.788	12.788	0.000	0.000	0.000	0.000
363	A	426	PHE	0	0.030	-0.017	20.291	0.927	0.927	0.000	0.000	0.000	0.000
364	A	427	SER	0	-0.007	-0.004	18.870	-0.433	-0.433	0.000	0.000	0.000	0.000
365	A	428	GLN	0	0.000	0.001	20.076	0.725	0.725	0.000	0.000	0.000	0.000
366	A	429	TYR	0	0.012	-0.027	21.463	0.001	0.001	0.000	0.000	0.000	0.000
367	A	430	ASP	-1	-0.781	-0.863	23.350	10.560	10.560	0.000	0.000	0.000	0.000
368	A	431	ASP	-1	-0.854	-0.944	24.433	12.584	12.584	0.000	0.000	0.000	0.000
369	A	432	GLN	0	-0.069	-0.041	26.856	-0.260	-0.260	0.000	0.000	0.000	0.000
370	A	433	LYS	1	0.752	0.856	30.618	-10.101	-10.101	0.000	0.000	0.000	0.000
371	A	434	ASN	0	-0.044	-0.002	25.797	0.226	0.226	0.000	0.000	0.000	0.000
372	A	435	GLU	-1	-0.840	-0.892	27.223	10.169	10.169	0.000	0.000	0.000	0.000
373	A	436	THR	0	0.002	-0.005	21.444	0.148	0.148	0.000	0.000	0.000	0.000
374	A	437	SER	0	-0.002	0.006	24.386	-0.439	-0.439	0.000	0.000	0.000	0.000
375	A	438	THR	0	-0.044	-0.031	23.401	0.760	0.760	0.000	0.000	0.000	0.000
376	A	439	GLN	0	-0.040	-0.020	24.762	-0.813	-0.813	0.000	0.000	0.000	0.000
377	A	440	THR	0	-0.027	-0.033	24.981	0.458	0.458	0.000	0.000	0.000	0.000
378	A	441	TYR	0	-0.035	-0.013	25.987	-0.496	-0.496	0.000	0.000	0.000	0.000
379	A	442	ASP	-1	-0.825	-0.923	26.919	11.225	11.225	0.000	0.000	0.000	0.000
380	A	443	SER	0	-0.025	-0.037	29.495	-0.426	-0.426	0.000	0.000	0.000	0.000
381	A	444	LYS	1	0.858	0.929	31.359	-9.857	-9.857	0.000	0.000	0.000	0.000
382	A	445	ARG	1	0.857	0.936	32.808	-8.983	-8.983	0.000	0.000	0.000	0.000
383	A	446	ASN	0	0.028	0.014	29.915	0.226	0.226	0.000	0.000	0.000	0.000
384	A	447	ASN	0	-0.042	-0.015	31.467	-0.600	-0.600	0.000	0.000	0.000	0.000
385	A	448	GLY	0	0.015	0.013	29.260	-0.108	-0.108	0.000	0.000	0.000	0.000
386	A	449	HIS	0	-0.037	-0.011	24.143	0.070	0.070	0.000	0.000	0.000	0.000
387	A	450	VAL	0	0.006	0.035	21.870	0.323	0.323	0.000	0.000	0.000	0.000
388	A	451	SER	0	0.031	-0.004	18.193	-0.041	-0.041	0.000	0.000	0.000	0.000
389	A	452	ALA	0	-0.039	-0.039	17.701	-0.230	-0.230	0.000	0.000	0.000	0.000
390	A	453	GLN	0	-0.034	-0.015	13.103	0.474	0.474	0.000	0.000	0.000	0.000
391	A	454	ASP	-1	-0.672	-0.797	12.394	21.362	21.362	0.000	0.000	0.000	0.000
392	A	455	SER	0	0.024	0.002	11.337	1.580	1.580	0.000	0.000	0.000	0.000
393	A	456	ILE	0	-0.036	-0.014	9.355	2.027	2.027	0.000	0.000	0.000	0.000
394	A	457	ASP	-1	-0.889	-0.931	6.969	37.289	37.289	0.000	0.000	0.000	0.000
395	A	458	GLN	0	-0.093	-0.061	5.691	5.687	5.687	0.000	0.000	0.000	0.000
396	A	459	LEU	0	-0.072	-0.042	6.459	3.223	3.223	0.000	0.000	0.000	0.000
397	A	460	PRO	0	0.043	0.045	3.782	-5.678	-5.281	0.004	-0.155	-0.246	0.001
398	A	461	PRO	0	-0.021	-0.011	7.125	-2.016	-2.016	0.000	0.000	0.000	0.000
399	A	462	GLU	-1	-0.770	-0.878	8.345	23.828	23.828	0.000	0.000	0.000	0.000
400	A	463	THR	0	-0.024	-0.022	9.819	-0.430	-0.430	0.000	0.000	0.000	0.000
401	A	464	THR	0	0.000	0.009	8.238	0.607	0.607	0.000	0.000	0.000	0.000
402	A	465	ASP	-1	-0.976	-0.980	10.975	19.272	19.272	0.000	0.000	0.000	0.000
403	A	466	GLU	-1	-0.785	-0.892	14.128	14.567	14.567	0.000	0.000	0.000	0.000
404	A	467	PRO	0	-0.034	0.005	14.824	0.912	0.912	0.000	0.000	0.000	0.000
405	A	468	LEU	0	0.111	0.047	12.228	0.052	0.052	0.000	0.000	0.000	0.000
406	A	469	GLU	-1	-0.891	-0.954	15.141	16.026	16.026	0.000	0.000	0.000	0.000
407	A	470	LYS	1	0.776	0.851	17.455	-16.025	-16.025	0.000	0.000	0.000	0.000
408	A	471	ALA	0	0.003	0.014	13.063	-0.178	-0.178	0.000	0.000	0.000	0.000
409	A	472	TYR	0	-0.067	-0.005	12.826	1.930	1.930	0.000	0.000	0.000	0.000
410	A	473	SER	0	0.059	0.021	9.625	-1.480	-1.480	0.000	0.000	0.000	0.000
411	A	474	HIS	0	-0.022	-0.018	10.632	-1.740	-1.740	0.000	0.000	0.000	0.000
412	A	475	GLN	0	-0.005	0.013	14.354	-0.637	-0.637	0.000	0.000	0.000	0.000
413	A	476	LEU	0	-0.011	-0.008	17.474	0.230	0.230	0.000	0.000	0.000	0.000
414	A	477	ASN	0	-0.097	-0.044	18.922	-0.737	-0.737	0.000	0.000	0.000	0.000
415	A	478	TYR	0	0.030	-0.001	20.780	-1.142	-1.142	0.000	0.000	0.000	0.000
416	A	479	ALA	0	0.014	0.006	20.977	0.830	0.830	0.000	0.000	0.000	0.000
417	A	480	GLU	-1	-0.867	-0.936	22.874	12.126	12.126	0.000	0.000	0.000	0.000
418	A	481	CYS	0	-0.050	-0.006	23.773	0.649	0.649	0.000	0.000	0.000	0.000
419	A	482	PHE	0	0.032	0.029	23.300	-0.447	-0.447	0.000	0.000	0.000	0.000
420	A	483	LEU	0	0.004	0.001	26.754	0.084	0.084	0.000	0.000	0.000	0.000
421	A	484	MET	0	-0.039	-0.002	26.346	0.231	0.231	0.000	0.000	0.000	0.000
422	A	485	GLN	0	-0.034	-0.025	29.124	-0.843	-0.843	0.000	0.000	0.000	0.000
423	A	486	ASP	-1	-0.830	-0.917	32.032	9.318	9.318	0.000	0.000	0.000	0.000
424	A	487	ARG	1	0.939	0.955	33.940	-8.356	-8.356	0.000	0.000	0.000	0.000
425	A	488	ARG	1	0.896	0.958	29.683	-10.321	-10.321	0.000	0.000	0.000	0.000
426	A	489	GLY	0	0.043	0.029	29.564	0.137	0.137	0.000	0.000	0.000	0.000
427	A	490	THR	0	-0.074	-0.044	27.701	0.010	0.010	0.000	0.000	0.000	0.000
428	A	491	ILE	0	0.056	0.029	21.389	0.140	0.140	0.000	0.000	0.000	0.000
429	A	492	PRO	0	-0.006	-0.005	21.868	-0.065	-0.065	0.000	0.000	0.000	0.000
430	A	493	PHE	0	-0.020	-0.003	19.075	0.943	0.943	0.000	0.000	0.000	0.000
431	A	494	PHE	0	0.033	0.004	16.772	-1.144	-1.144	0.000	0.000	0.000	0.000
432	A	495	THR	0	-0.012	-0.004	17.323	0.489	0.489	0.000	0.000	0.000	0.000
433	A	496	TRP	0	-0.007	-0.023	14.433	-0.575	-0.575	0.000	0.000	0.000	0.000
434	A	497	THR	0	0.024	0.010	16.578	0.190	0.190	0.000	0.000	0.000	0.000
435	A	498	HIS	0	0.069	0.055	13.096	-1.011	-1.011	0.000	0.000	0.000	0.000
436	A	499	ARG	1	0.803	0.873	15.357	-19.840	-19.840	0.000	0.000	0.000	0.000
437	A	500	SER	0	-0.052	-0.043	17.521	-1.137	-1.137	0.000	0.000	0.000	0.000
438	A	501	VAL	0	-0.073	-0.026	19.344	-0.870	-0.870	0.000	0.000	0.000	0.000
439	A	502	ASP	-1	-0.733	-0.843	22.031	11.039	11.039	0.000	0.000	0.000	0.000
440	A	503	PHE	0	-0.029	-0.010	25.356	-0.348	-0.348	0.000	0.000	0.000	0.000
441	A	504	PHE	0	0.009	-0.009	27.424	-0.426	-0.426	0.000	0.000	0.000	0.000
442	A	505	ASN	0	-0.027	0.009	29.046	-0.021	-0.021	0.000	0.000	0.000	0.000
443	A	506	THR	0	0.001	-0.019	29.614	-0.452	-0.452	0.000	0.000	0.000	0.000
444	A	507	ILE	0	-0.030	0.000	30.706	0.325	0.325	0.000	0.000	0.000	0.000
445	A	508	ASP	-1	-0.835	-0.916	30.296	10.079	10.079	0.000	0.000	0.000	0.000
446	A	509	ALA	0	0.013	0.001	32.817	-0.187	-0.187	0.000	0.000	0.000	0.000
447	A	510	GLU	-1	-0.922	-0.951	33.230	8.319	8.319	0.000	0.000	0.000	0.000
448	A	511	LYS	1	0.829	0.902	27.358	-10.837	-10.837	0.000	0.000	0.000	0.000
449	A	512	ILE	0	-0.014	0.003	30.819	-0.283	-0.283	0.000	0.000	0.000	0.000
450	A	513	THR	0	-0.026	-0.013	29.244	0.440	0.440	0.000	0.000	0.000	0.000
451	A	514	GLN	0	0.002	0.008	25.847	0.100	0.100	0.000	0.000	0.000	0.000
452	A	515	LEU	0	-0.001	0.001	27.906	0.263	0.263	0.000	0.000	0.000	0.000
453	A	516	PRO	0	0.036	0.011	25.126	-0.312	-0.312	0.000	0.000	0.000	0.000
454	A	517	VAL	0	0.025	0.005	27.843	-0.238	-0.238	0.000	0.000	0.000	0.000
455	A	518	VAL	0	-0.005	-0.008	25.340	-0.319	-0.319	0.000	0.000	0.000	0.000
456	A	519	LYS	1	0.820	0.907	25.487	-11.744	-11.744	0.000	0.000	0.000	0.000
457	A	520	ALA	0	0.002	0.019	29.299	-0.234	-0.234	0.000	0.000	0.000	0.000
458	A	521	TYR	0	-0.050	-0.039	32.069	0.177	0.177	0.000	0.000	0.000	0.000
459	A	522	ALA	0	-0.085	-0.051	34.347	-0.129	-0.129	0.000	0.000	0.000	0.000
460	A	523	LEU	0	0.030	0.010	33.109	0.103	0.103	0.000	0.000	0.000	0.000
461	A	524	SER	0	-0.024	0.000	37.409	-0.231	-0.231	0.000	0.000	0.000	0.000
462	A	525	SER	0	0.029	-0.023	39.441	0.191	0.191	0.000	0.000	0.000	0.000
463	A	526	GLY	0	0.042	0.048	40.799	0.057	0.057	0.000	0.000	0.000	0.000
464	A	527	ALA	0	-0.004	0.011	36.573	0.057	0.057	0.000	0.000	0.000	0.000
465	A	528	SER	0	-0.030	-0.021	34.109	-0.083	-0.083	0.000	0.000	0.000	0.000
466	A	529	ILE	0	-0.020	0.006	28.070	0.016	0.016	0.000	0.000	0.000	0.000
467	A	530	ILE	0	-0.043	-0.034	29.237	-0.113	-0.113	0.000	0.000	0.000	0.000
468	A	531	GLU	-1	-0.913	-0.958	22.714	13.826	13.826	0.000	0.000	0.000	0.000
469	A	532	GLY	0	-0.008	0.003	24.234	-0.406	-0.406	0.000	0.000	0.000	0.000
470	A	533	PRO	0	-0.015	-0.008	23.973	0.283	0.283	0.000	0.000	0.000	0.000
471	A	534	GLY	0	0.050	0.023	20.792	0.230	0.230	0.000	0.000	0.000	0.000
472	A	535	PHE	0	-0.006	-0.001	19.760	0.830	0.830	0.000	0.000	0.000	0.000
473	A	536	THR	0	-0.018	-0.014	21.720	-0.109	-0.109	0.000	0.000	0.000	0.000
474	A	537	GLY	0	0.083	0.039	18.871	-0.232	-0.232	0.000	0.000	0.000	0.000
475	A	538	GLY	0	-0.018	-0.010	19.742	0.459	0.459	0.000	0.000	0.000	0.000
476	A	539	ASN	0	-0.018	-0.006	21.823	0.022	0.022	0.000	0.000	0.000	0.000
477	A	540	LEU	0	0.001	0.014	25.120	-0.155	-0.155	0.000	0.000	0.000	0.000
478	A	541	LEU	0	-0.011	0.007	28.637	-0.064	-0.064	0.000	0.000	0.000	0.000
479	A	542	PHE	0	-0.038	-0.028	32.167	-0.113	-0.113	0.000	0.000	0.000	0.000
480	A	543	LEU	0	-0.009	-0.014	34.595	-0.088	-0.088	0.000	0.000	0.000	0.000
481	A	544	LYS	1	0.909	0.964	36.486	-8.738	-8.738	0.000	0.000	0.000	0.000
482	A	545	GLU	-1	-0.947	-0.977	40.751	6.921	6.921	0.000	0.000	0.000	0.000
483	A	546	SER	0	0.009	-0.024	42.816	0.186	0.186	0.000	0.000	0.000	0.000
484	A	547	SER	0	-0.006	-0.001	43.185	-0.168	-0.168	0.000	0.000	0.000	0.000
485	A	548	ASN	0	0.062	0.026	44.727	0.122	0.122	0.000	0.000	0.000	0.000
486	A	549	SER	0	-0.066	-0.045	42.904	0.051	0.051	0.000	0.000	0.000	0.000
487	A	550	ILE	0	-0.007	0.027	37.977	0.057	0.057	0.000	0.000	0.000	0.000
488	A	551	ALA	0	0.030	0.004	35.896	0.171	0.171	0.000	0.000	0.000	0.000
489	A	552	LYS	1	0.919	0.981	37.490	-7.709	-7.709	0.000	0.000	0.000	0.000
490	A	553	PHE	0	0.021	0.009	31.843	0.214	0.214	0.000	0.000	0.000	0.000
491	A	554	LYS	1	0.932	0.991	35.100	-8.519	-8.519	0.000	0.000	0.000	0.000
492	A	555	VAL	0	-0.046	-0.018	33.794	0.321	0.321	0.000	0.000	0.000	0.000
493	A	556	THR	0	-0.014	-0.020	33.237	-0.359	-0.359	0.000	0.000	0.000	0.000
494	A	557	LEU	0	0.003	0.016	34.533	0.189	0.189	0.000	0.000	0.000	0.000
495	A	558	ASN	0	0.042	0.021	34.562	-0.265	-0.265	0.000	0.000	0.000	0.000
496	A	559	SER	0	0.078	0.000	37.695	-0.056	-0.056	0.000	0.000	0.000	0.000
497	A	560	ALA	0	0.016	0.022	38.120	-0.160	-0.160	0.000	0.000	0.000	0.000
498	A	561	ALA	0	-0.004	-0.012	36.677	-0.099	-0.099	0.000	0.000	0.000	0.000
499	A	562	LEU	0	-0.014	0.003	38.780	-0.070	-0.070	0.000	0.000	0.000	0.000
500	A	563	LEU	0	-0.042	-0.004	42.004	-0.169	-0.169	0.000	0.000	0.000	0.000
501	A	564	GLN	0	-0.075	-0.012	39.014	-0.302	-0.302	0.000	0.000	0.000	0.000
502	A	565	ARG	1	0.844	0.896	42.502	-6.927	-6.927	0.000	0.000	0.000	0.000
503	A	566	TYR	0	-0.020	-0.041	36.709	0.218	0.218	0.000	0.000	0.000	0.000
504	A	567	ARG	1	0.925	0.965	38.481	-8.255	-8.255	0.000	0.000	0.000	0.000
505	A	568	VAL	0	0.024	0.016	37.189	0.207	0.207	0.000	0.000	0.000	0.000
506	A	569	ARG	1	0.792	0.899	32.646	-9.709	-9.709	0.000	0.000	0.000	0.000
507	A	570	ILE	0	-0.016	-0.010	34.555	0.212	0.212	0.000	0.000	0.000	0.000
508	A	571	ARG	1	0.944	0.984	26.919	-11.585	-11.585	0.000	0.000	0.000	0.000
509	A	572	TYR	0	-0.050	-0.057	32.296	0.130	0.130	0.000	0.000	0.000	0.000
510	A	573	ALA	0	0.107	0.070	32.567	0.064	0.064	0.000	0.000	0.000	0.000
511	A	574	SER	0	-0.017	-0.024	34.567	-0.050	-0.050	0.000	0.000	0.000	0.000
512	A	575	THR	0	0.019	-0.004	38.048	0.031	0.031	0.000	0.000	0.000	0.000
513	A	576	THR	0	-0.056	-0.036	40.683	-0.191	-0.191	0.000	0.000	0.000	0.000
514	A	577	ASN	0	0.002	0.015	42.515	0.243	0.243	0.000	0.000	0.000	0.000
515	A	578	LEU	0	-0.033	-0.009	42.612	-0.074	-0.074	0.000	0.000	0.000	0.000
516	A	579	ARG	1	0.844	0.918	44.614	-6.342	-6.342	0.000	0.000	0.000	0.000
517	A	580	LEU	0	0.008	-0.001	39.079	0.052	0.052	0.000	0.000	0.000	0.000
518	A	581	PHE	0	-0.015	-0.014	43.155	-0.152	-0.152	0.000	0.000	0.000	0.000
519	A	582	VAL	0	0.010	0.010	40.025	0.184	0.184	0.000	0.000	0.000	0.000
520	A	583	GLN	0	-0.007	0.000	42.465	-0.283	-0.283	0.000	0.000	0.000	0.000
521	A	584	ASN	0	0.059	0.023	42.205	0.091	0.091	0.000	0.000	0.000	0.000
522	A	585	SER	0	-0.029	-0.012	43.458	-0.116	-0.116	0.000	0.000	0.000	0.000
523	A	586	ASN	0	-0.071	-0.024	45.477	-0.176	-0.176	0.000	0.000	0.000	0.000
524	A	587	ASN	0	-0.047	-0.028	47.126	-0.133	-0.133	0.000	0.000	0.000	0.000
525	A	588	ASP	-1	-0.710	-0.818	45.539	6.792	6.792	0.000	0.000	0.000	0.000
526	A	589	PHE	0	0.010	-0.017	46.727	0.098	0.098	0.000	0.000	0.000	0.000
527	A	590	LEU	0	-0.052	-0.019	42.567	-0.093	-0.093	0.000	0.000	0.000	0.000
528	A	591	VAL	0	0.008	-0.002	45.272	0.075	0.075	0.000	0.000	0.000	0.000
529	A	592	ILE	0	-0.026	-0.027	40.024	-0.010	-0.010	0.000	0.000	0.000	0.000
530	A	593	TYR	0	0.012	0.009	43.683	-0.043	-0.043	0.000	0.000	0.000	0.000
531	A	594	ILE	0	-0.006	0.002	39.270	0.097	0.097	0.000	0.000	0.000	0.000
532	A	595	ASN	0	-0.012	-0.018	40.905	-0.376	-0.376	0.000	0.000	0.000	0.000
533	A	596	LYS	1	0.887	0.959	40.263	-7.280	-7.280	0.000	0.000	0.000	0.000
534	A	597	THR	0	-0.016	-0.026	35.549	-0.121	-0.121	0.000	0.000	0.000	0.000
535	A	598	MET	0	-0.037	0.001	34.308	0.189	0.189	0.000	0.000	0.000	0.000
536	A	599	ASN	0	-0.020	-0.025	38.126	-0.482	-0.482	0.000	0.000	0.000	0.000
537	A	600	LYS	1	0.847	0.902	38.572	-7.074	-7.074	0.000	0.000	0.000	0.000
538	A	601	ASP	-1	-0.955	-0.976	38.330	8.125	8.125	0.000	0.000	0.000	0.000
539	A	602	ASP	-1	-0.797	-0.866	35.302	8.750	8.750	0.000	0.000	0.000	0.000
540	A	603	ASP	-1	-0.922	-0.960	30.561	10.258	10.258	0.000	0.000	0.000	0.000
541	A	604	LEU	0	-0.051	-0.042	29.129	-0.057	-0.057	0.000	0.000	0.000	0.000
542	A	605	THR	0	0.020	0.012	28.010	0.443	0.443	0.000	0.000	0.000	0.000
543	A	606	TYR	0	0.016	0.003	25.698	-0.175	-0.175	0.000	0.000	0.000	0.000
544	A	607	GLN	0	-0.023	-0.029	28.260	-0.393	-0.393	0.000	0.000	0.000	0.000
545	A	608	THR	0	-0.036	-0.005	30.963	-0.295	-0.295	0.000	0.000	0.000	0.000
546	A	609	PHE	0	-0.041	-0.024	29.226	-0.142	-0.142	0.000	0.000	0.000	0.000
547	A	610	ASP	-1	-0.850	-0.908	32.160	8.739	8.739	0.000	0.000	0.000	0.000
548	A	611	LEU	0	-0.082	-0.055	31.737	0.159	0.159	0.000	0.000	0.000	0.000
549	A	612	ALA	0	0.030	0.046	35.547	-0.247	-0.247	0.000	0.000	0.000	0.000
550	A	613	THR	0	-0.045	-0.057	38.202	0.153	0.153	0.000	0.000	0.000	0.000
551	A	614	THR	0	0.016	0.017	40.451	-0.199	-0.199	0.000	0.000	0.000	0.000
552	A	615	ASN	0	-0.021	-0.020	43.281	0.146	0.146	0.000	0.000	0.000	0.000
553	A	616	SER	0	-0.006	0.020	45.833	-0.160	-0.160	0.000	0.000	0.000	0.000
554	A	617	ASN	0	-0.004	-0.009	43.699	0.131	0.131	0.000	0.000	0.000	0.000
555	A	618	MET	0	-0.026	-0.003	40.840	-0.113	-0.113	0.000	0.000	0.000	0.000
556	A	619	GLY	0	0.024	0.018	42.939	0.132	0.132	0.000	0.000	0.000	0.000
557	A	620	PHE	0	-0.029	-0.024	38.886	-0.008	-0.008	0.000	0.000	0.000	0.000
558	A	621	SER	0	0.040	0.008	43.353	-0.120	-0.120	0.000	0.000	0.000	0.000
559	A	622	GLY	0	-0.035	-0.014	44.284	0.034	0.034	0.000	0.000	0.000	0.000
560	A	623	ASP	-1	-0.844	-0.926	40.926	7.581	7.581	0.000	0.000	0.000	0.000
561	A	624	LYS	1	0.929	0.970	40.451	-6.556	-6.556	0.000	0.000	0.000	0.000
562	A	625	ASN	0	0.006	0.002	39.360	-0.285	-0.285	0.000	0.000	0.000	0.000
563	A	626	GLU	-1	-0.805	-0.907	39.129	8.263	8.263	0.000	0.000	0.000	0.000
564	A	627	LEU	0	-0.011	-0.012	36.575	-0.157	-0.157	0.000	0.000	0.000	0.000
565	A	628	ILE	0	-0.037	-0.017	39.140	0.132	0.132	0.000	0.000	0.000	0.000
566	A	629	ILE	0	0.018	0.017	36.964	-0.069	-0.069	0.000	0.000	0.000	0.000
567	A	630	GLY	0	0.014	-0.002	40.397	-0.018	-0.018	0.000	0.000	0.000	0.000
568	A	631	ALA	0	-0.024	-0.022	42.192	0.116	0.116	0.000	0.000	0.000	0.000
569	A	632	GLU	-1	-0.788	-0.862	44.271	6.464	6.464	0.000	0.000	0.000	0.000
570	A	633	SER	0	0.001	-0.008	46.204	0.118	0.118	0.000	0.000	0.000	0.000
571	A	634	PHE	0	0.010	0.015	41.930	-0.080	-0.080	0.000	0.000	0.000	0.000
572	A	635	VAL	0	-0.006	0.004	47.182	-0.032	-0.032	0.000	0.000	0.000	0.000
573	A	636	SER	0	0.075	0.024	44.924	0.137	0.137	0.000	0.000	0.000	0.000
574	A	637	ASN	0	-0.011	-0.015	43.017	-0.146	-0.146	0.000	0.000	0.000	0.000
575	A	638	GLU	-1	-0.806	-0.865	42.379	7.415	7.415	0.000	0.000	0.000	0.000
576	A	639	LYS	1	0.880	0.941	35.311	-8.919	-8.919	0.000	0.000	0.000	0.000
577	A	640	ILE	0	0.015	0.006	37.422	0.017	0.017	0.000	0.000	0.000	0.000
578	A	641	TYR	0	0.015	-0.002	31.910	0.059	0.059	0.000	0.000	0.000	0.000
579	A	642	ILE	0	0.010	0.001	33.054	-0.061	-0.061	0.000	0.000	0.000	0.000
580	A	643	ASP	-1	-0.768	-0.883	26.855	12.197	12.197	0.000	0.000	0.000	0.000
581	A	644	LYS	1	0.797	0.899	24.169	-12.399	-12.399	0.000	0.000	0.000	0.000
582	A	645	ILE	0	-0.006	0.010	30.136	-0.353	-0.353	0.000	0.000	0.000	0.000
583	A	646	GLU	-1	-0.759	-0.860	30.222	10.612	10.612	0.000	0.000	0.000	0.000
584	A	647	PHE	0	-0.016	-0.016	32.990	-0.392	-0.392	0.000	0.000	0.000	0.000
585	A	648	ILE	0	0.033	0.007	34.112	0.228	0.228	0.000	0.000	0.000	0.000
586	A	649	PRO	0	0.030	0.016	35.269	-0.284	-0.284	0.000	0.000	0.000	0.000
587	A	650	VAL	0	-0.075	-0.042	38.464	-0.029	-0.029	0.000	0.000	0.000	0.000
588	A	651	GLN	0	0.045	0.040	38.625	-0.020	-0.020	0.000	0.000	0.000	0.000
589	A	652	LEU	0	-0.008	0.010	42.984	-0.069	-0.069	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:64:ASP)