FMO DATABASE

FMODB ID: 2NG9R

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	OptAll
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10366718.909713
FMO2-HF: Nuclear repulsion	10135305.458104
FMO2-HF: Total energy	-231413.451609
FMO2-MP2: Total energy	-232092.542247

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.
119.83	122.815	-0.016	-1.749	-1.221	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 : -0.909 / q_NPA : -0.957

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	-0.062	-0.040	3.857	-0.238	2.747	-0.016	-1.749	-1.221	0.009
4	A	70	LEU	0	-0.003	-0.018	6.094	-1.059	-1.059	0.000	0.000	0.000	0.000
5	A	71	PRO	0	-0.056	-0.009	8.959	-1.451	-1.451	0.000	0.000	0.000	0.000
6	A	72	THR	0	-0.042	-0.034	11.705	-1.948	-1.948	0.000	0.000	0.000	0.000
7	A	73	VAL	0	0.005	-0.018	14.273	0.564	0.564	0.000	0.000	0.000	0.000
8	A	74	GLU	-1	-0.936	-0.970	16.691	15.208	15.208	0.000	0.000	0.000	0.000
9	A	75	GLU	-1	-0.780	-0.877	10.650	23.730	23.730	0.000	0.000	0.000	0.000
10	A	76	LEU	0	-0.023	-0.004	11.418	0.430	0.430	0.000	0.000	0.000	0.000
11	A	77	LYS	1	0.826	0.872	13.352	-14.738	-14.738	0.000	0.000	0.000	0.000
12	A	78	GLU	-1	-0.856	-0.918	14.634	17.394	17.394	0.000	0.000	0.000	0.000
13	A	79	ALA	0	-0.011	-0.002	10.935	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	80	LEU	0	-0.033	-0.021	12.871	0.003	0.003	0.000	0.000	0.000	0.000
15	A	81	GLU	-1	-0.824	-0.892	15.431	13.993	13.993	0.000	0.000	0.000	0.000
16	A	82	HIS	0	-0.107	-0.051	14.010	-0.990	-0.990	0.000	0.000	0.000	0.000
17	A	83	GLY	0	0.031	0.019	14.986	0.488	0.488	0.000	0.000	0.000	0.000
18	A	84	ARG	1	0.902	0.959	8.024	-26.673	-26.673	0.000	0.000	0.000	0.000
19	A	85	LEU	0	0.016	-0.020	11.168	1.737	1.737	0.000	0.000	0.000	0.000
20	A	86	GLU	-1	-0.875	-0.935	6.118	42.321	42.321	0.000	0.000	0.000	0.000
21	A	87	VAL	0	0.014	0.011	8.234	0.214	0.214	0.000	0.000	0.000	0.000
22	A	88	ALA	0	0.014	0.010	9.922	-1.485	-1.485	0.000	0.000	0.000	0.000
23	A	89	TRP	0	-0.019	-0.021	5.816	-3.864	-3.864	0.000	0.000	0.000	0.000
24	A	90	GLN	0	0.015	0.007	7.017	-3.036	-3.036	0.000	0.000	0.000	0.000
25	A	91	VAL	0	0.003	0.004	11.444	-1.483	-1.483	0.000	0.000	0.000	0.000
26	A	92	LEU	0	-0.011	0.009	14.923	-1.076	-1.076	0.000	0.000	0.000	0.000
27	A	93	ALA	0	0.001	-0.008	13.083	-1.036	-1.036	0.000	0.000	0.000	0.000
28	A	94	LEU	0	-0.002	0.000	14.243	-0.883	-0.883	0.000	0.000	0.000	0.000
29	A	95	GLU	-1	-0.785	-0.863	17.007	12.778	12.778	0.000	0.000	0.000	0.000
30	A	96	ARG	1	0.809	0.856	18.158	-15.441	-15.441	0.000	0.000	0.000	0.000
31	A	97	GLN	0	-0.022	-0.012	14.165	-0.802	-0.802	0.000	0.000	0.000	0.000
32	A	98	LEU	0	-0.028	0.004	19.425	-0.635	-0.635	0.000	0.000	0.000	0.000
33	A	99	GLU	-1	-0.849	-0.907	22.480	11.993	11.993	0.000	0.000	0.000	0.000
34	A	100	ALA	0	-0.003	-0.004	21.583	-0.545	-0.545	0.000	0.000	0.000	0.000
35	A	101	ALA	0	-0.015	-0.017	22.912	-0.450	-0.450	0.000	0.000	0.000	0.000
36	A	102	ALA	0	-0.013	-0.013	24.650	-0.485	-0.485	0.000	0.000	0.000	0.000
37	A	103	ALA	0	-0.024	-0.007	26.842	-0.469	-0.469	0.000	0.000	0.000	0.000
38	A	104	ALA	0	-0.027	-0.005	26.444	-0.327	-0.327	0.000	0.000	0.000	0.000
39	A	105	GLY	0	-0.015	0.004	28.481	-0.285	-0.285	0.000	0.000	0.000	0.000
40	A	106	GLY	0	-0.065	-0.033	30.285	-0.259	-0.259	0.000	0.000	0.000	0.000
41	A	107	MET	0	-0.056	-0.030	26.047	0.597	0.597	0.000	0.000	0.000	0.000
42	A	108	SER	0	-0.010	-0.009	29.963	-0.290	-0.290	0.000	0.000	0.000	0.000
43	A	109	ASN	0	0.014	-0.018	30.846	0.380	0.380	0.000	0.000	0.000	0.000
44	A	110	GLU	-1	-0.831	-0.886	31.942	9.239	9.239	0.000	0.000	0.000	0.000
45	A	111	GLU	-1	-0.817	-0.904	26.378	11.978	11.978	0.000	0.000	0.000	0.000
46	A	112	LEU	0	0.003	0.000	26.625	0.476	0.476	0.000	0.000	0.000	0.000
47	A	113	VAL	0	0.031	0.019	27.548	0.336	0.336	0.000	0.000	0.000	0.000
48	A	114	TRP	0	0.019	0.010	25.398	0.071	0.071	0.000	0.000	0.000	0.000
49	A	115	ARG	1	0.870	0.901	21.515	-12.976	-12.976	0.000	0.000	0.000	0.000
50	A	116	GLN	0	-0.004	-0.003	23.554	0.668	0.668	0.000	0.000	0.000	0.000
51	A	117	SER	0	0.012	0.011	25.030	0.264	0.264	0.000	0.000	0.000	0.000
52	A	118	LYS	1	0.805	0.901	21.677	-11.855	-11.855	0.000	0.000	0.000	0.000
53	A	119	VAL	0	0.030	0.022	20.051	0.456	0.456	0.000	0.000	0.000	0.000
54	A	120	GLU	-1	-0.723	-0.816	21.365	12.771	12.771	0.000	0.000	0.000	0.000
55	A	121	ALA	0	-0.022	-0.001	23.798	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	122	LEU	0	0.013	0.011	15.989	0.071	0.071	0.000	0.000	0.000	0.000
57	A	123	TYR	0	0.020	0.010	19.194	0.568	0.568	0.000	0.000	0.000	0.000
58	A	124	VAL	0	-0.026	-0.018	20.963	-0.066	-0.066	0.000	0.000	0.000	0.000
59	A	125	LEU	0	-0.011	0.005	18.570	-0.114	-0.114	0.000	0.000	0.000	0.000
60	A	126	LEU	0	-0.007	-0.008	15.802	0.188	0.188	0.000	0.000	0.000	0.000
61	A	127	CYS	0	-0.088	-0.051	19.151	-0.133	-0.133	0.000	0.000	0.000	0.000
62	A	128	ASP	-1	-0.846	-0.927	22.367	11.787	11.787	0.000	0.000	0.000	0.000
63	A	129	GLN	0	-0.011	0.007	18.324	-0.173	-0.173	0.000	0.000	0.000	0.000
64	A	130	VAL	0	-0.043	-0.016	19.181	0.041	0.041	0.000	0.000	0.000	0.000
65	A	131	LEU	0	-0.033	-0.032	20.946	-0.414	-0.414	0.000	0.000	0.000	0.000
66	A	132	GLY	0	-0.010	0.002	23.529	-0.509	-0.509	0.000	0.000	0.000	0.000
67	A	133	VAL	0	-0.005	0.008	19.085	-0.309	-0.309	0.000	0.000	0.000	0.000
68	A	134	LEU	0	-0.043	-0.023	22.253	-0.478	-0.478	0.000	0.000	0.000	0.000
69	A	135	ARG	1	0.826	0.914	24.878	-11.227	-11.227	0.000	0.000	0.000	0.000
70	A	136	ARG	1	0.730	0.829	26.268	-10.495	-10.495	0.000	0.000	0.000	0.000
71	A	137	PRO	0	0.079	0.051	24.838	0.305	0.305	0.000	0.000	0.000	0.000
72	A	138	LEU	0	-0.130	-0.073	25.280	-0.280	-0.280	0.000	0.000	0.000	0.000
73	A	139	GLU	-1	-0.903	-0.940	21.469	13.681	13.681	0.000	0.000	0.000	0.000
74	A	140	ALA	0	0.004	-0.016	18.543	0.167	0.167	0.000	0.000	0.000	0.000
75	A	141	ALA	0	0.010	0.000	16.687	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	142	PRO	0	-0.019	-0.008	14.130	0.492	0.492	0.000	0.000	0.000	0.000
77	A	143	GLU	-1	-0.749	-0.883	15.812	13.699	13.699	0.000	0.000	0.000	0.000
78	A	144	ARG	1	0.949	0.963	16.298	-16.799	-16.799	0.000	0.000	0.000	0.000
79	A	145	LEU	0	-0.014	-0.003	11.443	0.433	0.433	0.000	0.000	0.000	0.000
80	A	146	SER	0	0.041	0.014	15.201	0.284	0.284	0.000	0.000	0.000	0.000
81	A	147	GLN	0	0.010	0.005	18.391	-0.422	-0.422	0.000	0.000	0.000	0.000
82	A	148	ALA	0	0.011	0.000	15.289	-0.308	-0.308	0.000	0.000	0.000	0.000
83	A	149	LEU	0	-0.009	-0.006	15.307	-0.093	-0.093	0.000	0.000	0.000	0.000
84	A	150	ALA	0	-0.016	-0.014	16.903	-0.562	-0.562	0.000	0.000	0.000	0.000
85	A	151	VAL	0	0.000	0.011	19.621	-0.498	-0.498	0.000	0.000	0.000	0.000
86	A	152	VAL	0	0.026	0.030	15.433	-0.406	-0.406	0.000	0.000	0.000	0.000
87	A	153	SER	0	-0.041	-0.029	18.614	-0.402	-0.402	0.000	0.000	0.000	0.000
88	A	154	GLN	0	-0.021	-0.018	20.559	-0.808	-0.808	0.000	0.000	0.000	0.000
89	A	155	GLU	-1	-0.842	-0.937	19.407	15.141	15.141	0.000	0.000	0.000	0.000
90	A	156	GLU	-1	-0.798	-0.897	20.658	14.536	14.536	0.000	0.000	0.000	0.000
91	A	157	LEU	0	-0.170	-0.065	22.705	-0.484	-0.484	0.000	0.000	0.000	0.000
92	A	158	GLU	-1	-0.974	-0.987	26.063	10.710	10.710	0.000	0.000	0.000	0.000
93	A	159	ASP	-1	-0.817	-0.866	23.721	12.903	12.903	0.000	0.000	0.000	0.000
94	A	160	ARG	1	0.820	0.879	23.247	-12.955	-12.955	0.000	0.000	0.000	0.000
95	A	161	ARG	1	0.914	0.978	27.131	-9.615	-9.615	0.000	0.000	0.000	0.000
96	A	162	ALA	0	-0.069	-0.061	30.528	-0.458	-0.458	0.000	0.000	0.000	0.000
97	A	163	SER	0	-0.006	-0.002	28.574	-0.295	-0.295	0.000	0.000	0.000	0.000
98	A	164	GLY	0	0.041	0.028	27.007	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	165	GLY	0	-0.004	0.006	28.006	0.074	0.074	0.000	0.000	0.000	0.000
100	A	166	PRO	0	-0.057	-0.022	30.518	-0.256	-0.256	0.000	0.000	0.000	0.000
101	A	167	LEU	0	-0.028	-0.017	27.999	0.203	0.203	0.000	0.000	0.000	0.000
102	A	168	ALA	0	0.029	0.014	31.012	-0.361	-0.361	0.000	0.000	0.000	0.000
103	A	169	ALA	0	0.018	-0.009	32.676	0.077	0.077	0.000	0.000	0.000	0.000
104	A	170	ALA	0	-0.021	-0.020	33.458	0.163	0.163	0.000	0.000	0.000	0.000
105	A	171	LEU	0	-0.002	0.013	27.837	0.225	0.225	0.000	0.000	0.000	0.000
106	A	172	GLU	-1	-0.936	-0.964	29.729	9.453	9.453	0.000	0.000	0.000	0.000
107	A	173	ALA	0	-0.013	-0.003	30.036	0.343	0.343	0.000	0.000	0.000	0.000
108	A	174	THR	0	-0.011	-0.024	26.401	-0.233	-0.233	0.000	0.000	0.000	0.000
109	A	175	ARG	1	0.849	0.931	20.836	-13.881	-13.881	0.000	0.000	0.000	0.000
110	A	176	PRO	0	0.027	0.008	26.788	0.224	0.224	0.000	0.000	0.000	0.000
111	A	177	ARG	1	0.759	0.817	23.115	-13.329	-13.329	0.000	0.000	0.000	0.000
112	A	178	ARG	1	0.884	0.943	27.521	-9.743	-9.743	0.000	0.000	0.000	0.000
113	A	179	TRP	0	0.081	0.031	19.711	-0.138	-0.138	0.000	0.000	0.000	0.000
114	A	180	LEU	0	0.075	0.048	25.818	-0.153	-0.153	0.000	0.000	0.000	0.000
115	A	181	GLN	0	-0.040	-0.029	27.113	-0.242	-0.242	0.000	0.000	0.000	0.000
116	A	182	ARG	1	0.925	0.958	27.156	-11.372	-11.372	0.000	0.000	0.000	0.000
117	A	183	TRP	0	0.066	0.041	26.191	-0.236	-0.236	0.000	0.000	0.000	0.000
118	A	184	ARG	1	0.970	0.978	28.241	-10.027	-10.027	0.000	0.000	0.000	0.000
119	A	185	GLY	0	-0.010	0.007	31.792	-0.289	-0.289	0.000	0.000	0.000	0.000
120	A	186	VAL	0	0.024	0.019	28.340	-0.232	-0.232	0.000	0.000	0.000	0.000
121	A	187	VAL	0	-0.011	-0.004	30.435	-0.178	-0.178	0.000	0.000	0.000	0.000
122	A	188	ALA	0	0.001	-0.002	32.722	-0.259	-0.259	0.000	0.000	0.000	0.000
123	A	189	GLU	-1	-0.836	-0.902	31.841	9.582	9.582	0.000	0.000	0.000	0.000
124	A	190	VAL	0	-0.015	-0.005	31.432	-0.165	-0.165	0.000	0.000	0.000	0.000
125	A	191	ALA	0	-0.002	-0.004	34.860	-0.180	-0.180	0.000	0.000	0.000	0.000
126	A	192	ALA	0	0.010	0.008	37.753	-0.219	-0.219	0.000	0.000	0.000	0.000
127	A	193	GLU	-1	-0.846	-0.898	34.420	8.979	8.979	0.000	0.000	0.000	0.000
128	A	194	ARG	1	0.836	0.908	36.119	-8.496	-8.496	0.000	0.000	0.000	0.000
129	A	195	LEU	0	-0.015	-0.002	40.050	-0.214	-0.214	0.000	0.000	0.000	0.000
130	A	196	ASP	-1	-0.798	-0.904	42.637	6.917	6.917	0.000	0.000	0.000	0.000
131	A	197	ALA	0	-0.016	0.010	41.672	-0.122	-0.122	0.000	0.000	0.000	0.000
132	A	198	GLN	0	-0.001	-0.005	43.702	-0.181	-0.181	0.000	0.000	0.000	0.000
133	A	199	PRO	0	0.002	0.020	46.762	0.062	0.062	0.000	0.000	0.000	0.000
134	A	200	ALA	0	-0.020	-0.017	48.657	-0.090	-0.090	0.000	0.000	0.000	0.000
135	A	201	THR	0	-0.013	-0.018	50.123	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	202	ALA	0	0.001	0.015	53.788	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	203	PRO	0	-0.050	-0.033	56.133	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	204	GLU	-1	-0.864	-0.923	59.448	4.998	4.998	0.000	0.000	0.000	0.000
139	A	205	GLY	0	-0.047	-0.028	58.260	0.109	0.109	0.000	0.000	0.000	0.000
140	A	206	ARG	1	0.883	0.939	55.792	-5.682	-5.682	0.000	0.000	0.000	0.000
141	A	207	SER	0	0.004	-0.006	58.730	-0.082	-0.082	0.000	0.000	0.000	0.000
142	A	208	GLU	-1	-0.888	-0.921	55.605	5.733	5.733	0.000	0.000	0.000	0.000
143	A	209	ALA	0	0.020	0.016	54.512	0.131	0.131	0.000	0.000	0.000	0.000
144	A	210	GLU	-1	-0.830	-0.931	54.285	5.631	5.631	0.000	0.000	0.000	0.000
145	A	211	SER	0	-0.038	-0.031	53.425	0.090	0.090	0.000	0.000	0.000	0.000
146	A	212	ARG	1	0.836	0.917	46.480	-6.551	-6.551	0.000	0.000	0.000	0.000
147	A	213	PHE	0	0.018	-0.002	49.497	0.133	0.133	0.000	0.000	0.000	0.000
148	A	214	LEU	0	-0.030	-0.010	50.031	0.109	0.109	0.000	0.000	0.000	0.000
149	A	215	HIS	0	-0.040	-0.015	43.800	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	216	MET	0	-0.016	0.003	45.368	0.139	0.139	0.000	0.000	0.000	0.000
151	A	217	GLY	0	0.033	0.002	45.037	0.163	0.163	0.000	0.000	0.000	0.000
152	A	218	ARG	1	0.854	0.933	45.854	-6.499	-6.499	0.000	0.000	0.000	0.000
153	A	219	THR	0	0.023	0.009	40.674	0.166	0.166	0.000	0.000	0.000	0.000
154	A	220	MET	0	-0.019	-0.001	40.939	0.182	0.182	0.000	0.000	0.000	0.000
155	A	221	LYS	1	0.871	0.940	41.178	-6.636	-6.636	0.000	0.000	0.000	0.000
156	A	222	GLU	-1	-0.905	-0.971	41.020	7.311	7.311	0.000	0.000	0.000	0.000
157	A	223	ASP	-1	-0.749	-0.846	36.866	8.569	8.569	0.000	0.000	0.000	0.000
158	A	224	LEU	0	-0.013	-0.008	36.308	0.313	0.313	0.000	0.000	0.000	0.000
159	A	225	GLU	-1	-0.787	-0.887	36.997	7.772	7.772	0.000	0.000	0.000	0.000
160	A	226	VAL	0	0.010	0.007	32.614	0.244	0.244	0.000	0.000	0.000	0.000
161	A	227	VAL	0	-0.019	-0.005	32.356	0.372	0.372	0.000	0.000	0.000	0.000
162	A	228	VAL	0	-0.028	-0.018	32.341	0.357	0.357	0.000	0.000	0.000	0.000
163	A	229	GLU	-1	-0.855	-0.920	33.607	8.596	8.596	0.000	0.000	0.000	0.000
164	A	230	ARG	1	0.874	0.938	27.953	-10.288	-10.288	0.000	0.000	0.000	0.000
165	A	231	LEU	0	0.025	0.017	27.485	0.413	0.413	0.000	0.000	0.000	0.000
166	A	232	LYS	1	0.827	0.897	27.885	-8.833	-8.833	0.000	0.000	0.000	0.000
167	A	233	PRO	0	-0.038	-0.011	27.258	0.182	0.182	0.000	0.000	0.000	0.000
168	A	234	LEU	0	-0.070	-0.031	22.806	0.579	0.579	0.000	0.000	0.000	0.000
169	A	235	PHE	0	-0.028	-0.013	23.160	0.663	0.663	0.000	0.000	0.000	0.000
170	A	236	PRO	0	-0.008	-0.002	21.823	-0.359	-0.359	0.000	0.000	0.000	0.000
171	A	237	ASP	-1	-0.862	-0.934	24.960	11.230	11.230	0.000	0.000	0.000	0.000
172	A	238	GLU	-1	-0.939	-0.968	23.984	12.627	12.627	0.000	0.000	0.000	0.000
173	A	239	PHE	0	0.008	-0.002	22.378	-0.357	-0.357	0.000	0.000	0.000	0.000
174	A	240	ASN	0	-0.026	-0.024	28.079	-0.699	-0.699	0.000	0.000	0.000	0.000
175	A	241	VAL	0	0.039	0.031	28.550	-0.366	-0.366	0.000	0.000	0.000	0.000
176	A	242	VAL	0	0.027	0.014	31.226	-0.197	-0.197	0.000	0.000	0.000	0.000
177	A	243	ARG	1	0.882	0.956	34.709	-8.697	-8.697	0.000	0.000	0.000	0.000
178	A	244	THR	0	-0.033	-0.017	31.541	-0.307	-0.307	0.000	0.000	0.000	0.000
179	A	245	TYR	0	0.028	0.017	30.276	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	246	ALA	0	0.027	0.012	35.482	-0.224	-0.224	0.000	0.000	0.000	0.000
181	A	247	GLU	-1	-0.855	-0.926	38.423	7.817	7.817	0.000	0.000	0.000	0.000
182	A	248	SER	0	-0.045	-0.030	36.069	-0.178	-0.178	0.000	0.000	0.000	0.000
183	A	249	TYR	0	-0.046	-0.061	36.204	-0.081	-0.081	0.000	0.000	0.000	0.000
184	A	250	HIS	0	0.016	0.043	40.756	-0.141	-0.141	0.000	0.000	0.000	0.000
185	A	251	TYR	0	-0.055	-0.063	40.780	-0.310	-0.310	0.000	0.000	0.000	0.000
186	A	252	HIS	0	-0.049	-0.001	41.979	-0.061	-0.061	0.000	0.000	0.000	0.000
187	A	253	PHE	0	0.034	0.006	44.052	-0.188	-0.188	0.000	0.000	0.000	0.000
188	A	254	ALA	0	0.015	0.000	46.728	-0.180	-0.180	0.000	0.000	0.000	0.000
189	A	255	SER	0	-0.037	-0.015	46.060	-0.172	-0.172	0.000	0.000	0.000	0.000
190	A	256	HIS	0	0.010	0.000	48.315	-0.127	-0.127	0.000	0.000	0.000	0.000
191	A	257	LEU	0	-0.010	-0.007	50.097	-0.166	-0.166	0.000	0.000	0.000	0.000
192	A	258	CYS	0	-0.039	-0.039	51.366	-0.156	-0.156	0.000	0.000	0.000	0.000
193	A	259	ALA	0	-0.027	0.010	52.034	-0.107	-0.107	0.000	0.000	0.000	0.000
194	A	260	LEU	0	-0.001	-0.005	53.949	-0.116	-0.116	0.000	0.000	0.000	0.000
195	A	261	ALA	0	-0.037	-0.010	56.266	-0.123	-0.123	0.000	0.000	0.000	0.000
196	A	262	GLN	0	-0.135	-0.072	54.055	-0.107	-0.107	0.000	0.000	0.000	0.000
197	A	263	PHE	0	0.005	-0.008	59.018	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	264	GLU	-1	-0.938	-0.955	61.664	4.820	4.820	0.000	0.000	0.000	0.000
199	A	265	LEU	0	-0.050	-0.009	60.867	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	266	CYS	0	0.017	0.001	63.992	-0.088	-0.088	0.000	0.000	0.000	0.000
201	A	267	GLU	-1	-0.823	-0.898	65.015	4.606	4.606	0.000	0.000	0.000	0.000
202	A	268	ARG	1	0.845	0.896	62.423	-5.008	-5.008	0.000	0.000	0.000	0.000
203	A	269	ASP	-1	-0.761	-0.873	60.897	5.279	5.279	0.000	0.000	0.000	0.000
204	A	270	THR	0	0.025	-0.001	60.779	0.102	0.102	0.000	0.000	0.000	0.000
205	A	271	TYR	0	-0.039	-0.016	61.914	0.058	0.058	0.000	0.000	0.000	0.000
206	A	272	LEU	0	-0.010	0.005	57.657	0.070	0.070	0.000	0.000	0.000	0.000
207	A	273	LEU	0	0.005	0.001	56.815	0.115	0.115	0.000	0.000	0.000	0.000
208	A	274	LEU	0	-0.022	-0.008	57.239	0.091	0.091	0.000	0.000	0.000	0.000
209	A	275	LEU	0	0.016	0.017	58.290	0.060	0.060	0.000	0.000	0.000	0.000
210	A	276	TRP	0	0.001	-0.011	50.986	0.122	0.122	0.000	0.000	0.000	0.000
211	A	277	VAL	0	-0.048	-0.027	53.887	0.122	0.122	0.000	0.000	0.000	0.000
212	A	278	GLN	0	-0.057	-0.050	54.498	0.179	0.179	0.000	0.000	0.000	0.000
213	A	279	ASN	0	-0.036	-0.009	56.613	0.067	0.067	0.000	0.000	0.000	0.000
214	A	280	LEU	0	0.024	0.007	53.862	0.086	0.086	0.000	0.000	0.000	0.000
215	A	281	TYR	0	-0.020	-0.043	45.979	0.146	0.146	0.000	0.000	0.000	0.000
216	A	282	PRO	0	-0.009	-0.006	49.883	0.155	0.155	0.000	0.000	0.000	0.000
217	A	283	ASN	0	0.010	0.004	50.776	0.137	0.137	0.000	0.000	0.000	0.000
218	A	284	ASP	-1	-0.856	-0.926	50.616	6.175	6.175	0.000	0.000	0.000	0.000
219	A	285	ILE	0	-0.058	-0.021	45.377	0.129	0.129	0.000	0.000	0.000	0.000
220	A	286	LEU	0	0.010	-0.003	45.642	0.182	0.182	0.000	0.000	0.000	0.000
221	A	287	ASN	0	-0.046	-0.014	46.589	0.185	0.185	0.000	0.000	0.000	0.000
222	A	288	SER	0	-0.019	-0.010	48.881	-0.075	-0.075	0.000	0.000	0.000	0.000
223	A	289	PRO	0	-0.098	-0.035	44.208	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	290	LYS	1	0.783	0.864	39.359	-8.025	-8.025	0.000	0.000	0.000	0.000
225	A	291	LEU	0	-0.015	-0.011	39.695	0.086	0.086	0.000	0.000	0.000	0.000
226	A	292	ALA	0	0.006	0.036	42.307	0.075	0.075	0.000	0.000	0.000	0.000
227	A	293	GLN	0	-0.040	-0.030	40.877	0.115	0.115	0.000	0.000	0.000	0.000
228	A	294	GLU	-1	-0.800	-0.879	37.006	8.899	8.899	0.000	0.000	0.000	0.000
229	A	295	LEU	0	0.018	-0.005	40.314	0.083	0.083	0.000	0.000	0.000	0.000
230	A	296	GLN	0	-0.011	0.000	42.329	-0.153	-0.153	0.000	0.000	0.000	0.000
231	A	297	GLY	0	0.004	0.012	40.724	-0.062	-0.062	0.000	0.000	0.000	0.000
232	A	298	VAL	0	-0.068	-0.034	38.492	0.140	0.140	0.000	0.000	0.000	0.000
233	A	299	GLY	0	0.006	0.013	40.823	0.015	0.015	0.000	0.000	0.000	0.000
234	A	300	LEU	0	-0.002	-0.001	42.142	-0.061	-0.061	0.000	0.000	0.000	0.000
235	A	301	GLY	0	0.021	0.017	45.389	-0.132	-0.132	0.000	0.000	0.000	0.000
236	A	302	SER	0	-0.039	-0.039	48.831	0.033	0.033	0.000	0.000	0.000	0.000
237	A	303	LEU	0	0.015	0.006	47.901	0.086	0.086	0.000	0.000	0.000	0.000
238	A	304	LEU	0	0.049	0.036	51.000	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	305	PRO	0	0.025	0.023	53.780	0.011	0.011	0.000	0.000	0.000	0.000
240	A	306	PRO	0	0.095	0.026	54.492	-0.130	-0.130	0.000	0.000	0.000	0.000
241	A	307	LYS	1	0.899	0.954	57.655	-5.125	-5.125	0.000	0.000	0.000	0.000
242	A	308	GLN	0	0.015	0.000	58.199	-0.059	-0.059	0.000	0.000	0.000	0.000
243	A	309	ILE	0	0.072	0.047	55.403	-0.075	-0.075	0.000	0.000	0.000	0.000
244	A	310	ARG	1	0.977	0.983	59.887	-5.219	-5.219	0.000	0.000	0.000	0.000
245	A	311	LEU	0	-0.067	-0.019	63.027	-0.093	-0.093	0.000	0.000	0.000	0.000
246	A	312	LEU	0	0.068	0.024	59.902	-0.082	-0.082	0.000	0.000	0.000	0.000
247	A	313	GLU	-1	-0.824	-0.909	62.447	5.152	5.152	0.000	0.000	0.000	0.000
248	A	314	ALA	0	-0.016	-0.002	65.243	-0.079	-0.079	0.000	0.000	0.000	0.000
249	A	315	MET	0	-0.027	0.002	65.554	-0.074	-0.074	0.000	0.000	0.000	0.000
250	A	316	PHE	0	0.078	0.034	65.987	-0.060	-0.060	0.000	0.000	0.000	0.000
251	A	317	LEU	0	-0.026	-0.010	68.051	-0.065	-0.065	0.000	0.000	0.000	0.000
252	A	318	SER	0	-0.024	-0.016	70.821	-0.092	-0.092	0.000	0.000	0.000	0.000
253	A	319	ASN	0	-0.054	-0.027	69.025	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	320	GLU	-1	-0.766	-0.868	70.094	4.525	4.525	0.000	0.000	0.000	0.000
255	A	321	VAL	0	0.007	-0.004	72.351	-0.058	-0.058	0.000	0.000	0.000	0.000
256	A	322	THR	0	-0.019	-0.023	75.445	-0.092	-0.092	0.000	0.000	0.000	0.000
257	A	323	SER	0	-0.055	-0.024	73.374	-0.074	-0.074	0.000	0.000	0.000	0.000
258	A	324	VAL	0	0.027	-0.001	74.922	-0.060	-0.060	0.000	0.000	0.000	0.000
259	A	325	LYS	1	0.807	0.891	77.530	-4.016	-4.016	0.000	0.000	0.000	0.000
260	A	326	GLN	0	-0.038	-0.025	77.783	-0.093	-0.093	0.000	0.000	0.000	0.000
261	A	327	LEU	0	-0.012	0.002	75.739	-0.051	-0.051	0.000	0.000	0.000	0.000
262	A	328	MET	0	-0.012	-0.010	79.929	-0.050	-0.050	0.000	0.000	0.000	0.000
263	A	329	ALA	0	0.015	0.015	82.785	-0.054	-0.054	0.000	0.000	0.000	0.000
264	A	330	ARG	1	0.856	0.904	83.295	-3.769	-3.769	0.000	0.000	0.000	0.000
265	A	331	ALA	0	0.019	0.011	83.329	-0.035	-0.035	0.000	0.000	0.000	0.000
266	A	332	LEU	0	0.001	-0.001	85.327	-0.044	-0.044	0.000	0.000	0.000	0.000
267	A	333	GLU	-1	-0.880	-0.922	88.337	3.622	3.622	0.000	0.000	0.000	0.000
268	A	334	LEU	0	-0.038	-0.014	85.685	-0.045	-0.045	0.000	0.000	0.000	0.000
269	A	335	GLU	-1	-0.758	-0.879	88.220	3.620	3.620	0.000	0.000	0.000	0.000
270	A	336	SER	0	0.026	0.015	90.948	-0.048	-0.048	0.000	0.000	0.000	0.000
271	A	337	GLN	0	-0.074	-0.028	90.959	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	338	ARG	1	0.778	0.863	87.407	-3.701	-3.701	0.000	0.000	0.000	0.000
273	A	339	TRP	0	0.033	0.017	93.251	-0.044	-0.044	0.000	0.000	0.000	0.000
274	A	340	THR	0	-0.048	-0.032	97.225	-0.051	-0.051	0.000	0.000	0.000	0.000
275	A	341	GLN	0	-0.068	-0.030	95.124	0.003	0.003	0.000	0.000	0.000	0.000
276	A	342	ASP	-1	-0.794	-0.889	98.585	3.150	3.150	0.000	0.000	0.000	0.000
277	A	343	VAL	0	-0.018	0.002	93.895	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	344	ALA	0	0.011	0.008	97.371	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	345	PRO	0	-0.039	-0.017	94.419	0.032	0.032	0.000	0.000	0.000	0.000
280	A	346	GLN	0	-0.030	-0.006	87.773	-0.029	-0.029	0.000	0.000	0.000	0.000
281	A	347	SER	0	0.001	-0.009	93.584	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	348	LEU	0	-0.093	-0.035	88.432	0.025	0.025	0.000	0.000	0.000	0.000
283	A	349	ASP	-1	-0.915	-0.958	91.803	3.547	3.547	0.000	0.000	0.000	0.000
284	A	350	GLY	0	0.025	0.018	94.785	-0.050	-0.050	0.000	0.000	0.000	0.000
285	A	351	HIS	0	-0.095	-0.053	94.696	0.015	0.015	0.000	0.000	0.000	0.000
286	A	352	CYS	0	-0.027	0.002	89.269	0.031	0.031	0.000	0.000	0.000	0.000
287	A	353	HIS	0	0.004	-0.011	91.243	-0.028	-0.028	0.000	0.000	0.000	0.000
288	A	354	SER	0	0.041	-0.001	87.259	0.008	0.008	0.000	0.000	0.000	0.000
289	A	355	GLU	-1	-0.764	-0.844	85.795	3.763	3.763	0.000	0.000	0.000	0.000
290	A	356	LEU	0	-0.009	-0.003	85.389	0.045	0.045	0.000	0.000	0.000	0.000
291	A	357	ALA	0	-0.018	-0.005	86.463	0.013	0.013	0.000	0.000	0.000	0.000
292	A	358	ILE	0	0.016	-0.006	81.379	0.049	0.049	0.000	0.000	0.000	0.000
293	A	359	ASP	-1	-0.835	-0.916	80.935	4.020	4.020	0.000	0.000	0.000	0.000
294	A	360	ILE	0	-0.031	-0.003	80.430	0.061	0.061	0.000	0.000	0.000	0.000
295	A	361	LEU	0	-0.004	-0.011	80.415	0.061	0.061	0.000	0.000	0.000	0.000
296	A	362	GLN	0	-0.060	-0.031	77.157	0.110	0.110	0.000	0.000	0.000	0.000
297	A	363	ILE	0	0.006	0.001	75.942	0.083	0.083	0.000	0.000	0.000	0.000
298	A	364	ILE	0	0.017	0.005	75.625	0.065	0.065	0.000	0.000	0.000	0.000
299	A	365	SER	0	-0.024	-0.012	73.764	0.040	0.040	0.000	0.000	0.000	0.000
300	A	366	GLN	0	-0.009	0.022	71.341	0.087	0.087	0.000	0.000	0.000	0.000
301	A	367	GLY	0	0.034	0.019	70.516	0.074	0.074	0.000	0.000	0.000	0.000
302	A	368	GLN	0	-0.063	-0.058	70.306	0.011	0.011	0.000	0.000	0.000	0.000
303	A	369	THR	0	-0.008	-0.016	67.004	0.066	0.066	0.000	0.000	0.000	0.000
304	A	370	LYS	1	0.794	0.893	66.305	-4.575	-4.575	0.000	0.000	0.000	0.000
305	A	371	ALA	0	0.022	0.001	65.536	0.083	0.083	0.000	0.000	0.000	0.000
306	A	372	GLU	-1	-0.809	-0.902	65.728	4.875	4.875	0.000	0.000	0.000	0.000
307	A	373	ASN	0	-0.061	-0.023	62.467	0.094	0.094	0.000	0.000	0.000	0.000
308	A	374	ILE	0	-0.079	-0.011	61.174	0.091	0.091	0.000	0.000	0.000	0.000
309	A	375	THR	0	0.037	0.005	60.711	0.130	0.130	0.000	0.000	0.000	0.000
310	A	376	SER	0	-0.008	-0.012	62.799	-0.083	-0.083	0.000	0.000	0.000	0.000
311	A	377	ASP	-1	-0.890	-0.933	64.943	4.770	4.770	0.000	0.000	0.000	0.000
312	A	378	VAL	0	0.035	0.012	64.600	-0.091	-0.091	0.000	0.000	0.000	0.000
313	A	379	GLY	0	0.040	0.029	67.099	-0.079	-0.079	0.000	0.000	0.000	0.000
314	A	380	MET	0	0.013	-0.007	68.981	-0.082	-0.082	0.000	0.000	0.000	0.000
315	A	381	GLN	0	-0.064	-0.048	68.064	-0.138	-0.138	0.000	0.000	0.000	0.000
316	A	382	ILE	0	0.011	0.004	71.245	-0.085	-0.085	0.000	0.000	0.000	0.000
317	A	383	LYS	1	0.842	0.942	73.025	-4.450	-4.450	0.000	0.000	0.000	0.000
318	A	384	GLN	0	-0.029	-0.021	74.983	-0.075	-0.075	0.000	0.000	0.000	0.000
319	A	385	LEU	0	0.002	-0.002	73.782	-0.077	-0.077	0.000	0.000	0.000	0.000
320	A	386	LEU	0	0.013	-0.010	75.349	-0.070	-0.070	0.000	0.000	0.000	0.000
321	A	387	LEU	0	-0.036	0.002	78.793	-0.061	-0.061	0.000	0.000	0.000	0.000
322	A	388	VAL	0	-0.007	-0.003	81.252	-0.067	-0.067	0.000	0.000	0.000	0.000
323	A	389	GLU	-1	-0.770	-0.869	79.873	3.925	3.925	0.000	0.000	0.000	0.000
324	A	390	LEU	0	0.002	0.016	82.437	-0.042	-0.042	0.000	0.000	0.000	0.000
325	A	391	ALA	0	0.032	0.011	84.090	-0.054	-0.054	0.000	0.000	0.000	0.000
326	A	392	ALA	0	-0.045	-0.018	85.780	-0.058	-0.058	0.000	0.000	0.000	0.000
327	A	393	LEU	0	0.004	0.009	84.634	-0.050	-0.050	0.000	0.000	0.000	0.000
328	A	394	LEU	0	0.034	0.022	87.217	-0.052	-0.052	0.000	0.000	0.000	0.000
329	A	395	ARG	1	0.766	0.851	89.802	-3.481	-3.481	0.000	0.000	0.000	0.000
330	A	396	SER	0	-0.098	-0.060	89.822	-0.041	-0.041	0.000	0.000	0.000	0.000
331	A	397	TYR	0	-0.002	-0.020	90.620	-0.020	-0.020	0.000	0.000	0.000	0.000
332	A	398	GLN	0	0.027	0.004	92.580	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	399	ARG	1	0.900	0.959	93.998	-3.482	-3.482	0.000	0.000	0.000	0.000
334	A	400	ALA	0	0.030	0.016	94.277	-0.036	-0.036	0.000	0.000	0.000	0.000
335	A	401	PHE	0	0.024	0.008	96.134	-0.028	-0.028	0.000	0.000	0.000	0.000
336	A	402	ASP	-1	-0.765	-0.865	97.757	3.221	3.221	0.000	0.000	0.000	0.000
337	A	403	GLU	-1	-0.817	-0.890	99.229	3.158	3.158	0.000	0.000	0.000	0.000
338	A	404	PHE	0	-0.036	-0.013	99.117	-0.036	-0.036	0.000	0.000	0.000	0.000
339	A	405	LEU	0	-0.019	-0.009	101.109	-0.033	-0.033	0.000	0.000	0.000	0.000
340	A	406	GLU	-1	-0.850	-0.910	103.712	2.971	2.971	0.000	0.000	0.000	0.000
341	A	407	LYS	1	0.777	0.873	102.843	-3.198	-3.198	0.000	0.000	0.000	0.000
342	A	408	SER	0	-0.043	-0.008	102.804	-0.022	-0.022	0.000	0.000	0.000	0.000
343	A	409	LYS	1	0.817	0.872	105.196	-3.020	-3.020	0.000	0.000	0.000	0.000
344	A	410	LEU	0	-0.050	-0.029	108.040	-0.009	-0.009	0.000	0.000	0.000	0.000
345	A	411	LEU	0	-0.027	0.018	102.347	-0.014	-0.014	0.000	0.000	0.000	0.000
346	A	412	ARG	1	0.949	0.962	104.600	-3.049	-3.049	0.000	0.000	0.000	0.000
347	A	413	ASN	0	-0.046	-0.032	100.529	-0.010	-0.010	0.000	0.000	0.000	0.000
348	A	414	TYR	0	-0.034	-0.011	101.577	0.025	0.025	0.000	0.000	0.000	0.000
349	A	415	ARG	1	0.812	0.863	102.545	-2.995	-2.995	0.000	0.000	0.000	0.000
350	A	416	VAL	0	0.043	0.038	99.298	0.017	0.017	0.000	0.000	0.000	0.000
351	A	417	ASN	0	0.032	-0.022	97.072	0.068	0.068	0.000	0.000	0.000	0.000
352	A	418	ILE	0	-0.037	0.007	97.990	0.037	0.037	0.000	0.000	0.000	0.000
353	A	419	MET	0	-0.016	-0.010	99.024	0.021	0.021	0.000	0.000	0.000	0.000
354	A	420	ALA	0	0.022	0.015	95.112	0.029	0.029	0.000	0.000	0.000	0.000
355	A	421	ASN	0	-0.007	-0.004	94.233	0.080	0.080	0.000	0.000	0.000	0.000
356	A	422	ILE	0	-0.021	0.004	94.546	0.027	0.027	0.000	0.000	0.000	0.000
357	A	423	ASN	0	0.024	0.001	93.678	0.007	0.007	0.000	0.000	0.000	0.000
358	A	424	ASN	0	0.007	0.001	90.398	0.044	0.044	0.000	0.000	0.000	0.000
359	A	425	CYS	0	-0.045	-0.015	89.942	0.047	0.047	0.000	0.000	0.000	0.000
360	A	426	LEU	0	0.024	0.021	89.587	0.026	0.026	0.000	0.000	0.000	0.000
361	A	427	PHE	0	0.045	0.034	82.330	0.038	0.038	0.000	0.000	0.000	0.000
362	A	428	PHE	0	0.029	0.013	85.318	0.059	0.059	0.000	0.000	0.000	0.000
363	A	429	TRP	0	-0.024	-0.012	86.108	0.047	0.047	0.000	0.000	0.000	0.000
364	A	430	THR	0	0.000	-0.014	84.624	0.030	0.030	0.000	0.000	0.000	0.000
365	A	431	SER	0	-0.008	-0.001	81.957	0.069	0.069	0.000	0.000	0.000	0.000
366	A	432	VAL	0	-0.048	-0.029	81.555	0.064	0.064	0.000	0.000	0.000	0.000
367	A	433	GLU	-1	-0.914	-0.963	82.214	3.845	3.845	0.000	0.000	0.000	0.000
368	A	434	GLN	0	-0.051	-0.036	79.522	0.076	0.076	0.000	0.000	0.000	0.000
369	A	435	LYS	1	0.895	0.960	76.819	-4.152	-4.152	0.000	0.000	0.000	0.000
370	A	436	TRP	0	-0.005	-0.020	77.099	0.056	0.056	0.000	0.000	0.000	0.000
371	A	437	GLN	0	-0.015	0.005	74.391	0.044	0.044	0.000	0.000	0.000	0.000
372	A	438	ILE	0	-0.002	0.016	79.859	0.001	0.001	0.000	0.000	0.000	0.000
373	A	439	SER	0	0.023	0.004	82.083	-0.031	-0.031	0.000	0.000	0.000	0.000
374	A	440	HIS	0	0.088	0.027	85.021	-0.028	-0.028	0.000	0.000	0.000	0.000
375	A	441	ASP	-1	-0.843	-0.895	88.390	3.603	3.603	0.000	0.000	0.000	0.000
376	A	442	SER	0	0.042	0.005	84.358	-0.033	-0.033	0.000	0.000	0.000	0.000
377	A	443	LEU	0	0.008	0.023	85.398	0.000	0.000	0.000	0.000	0.000	0.000
378	A	444	ASN	0	0.018	-0.002	87.442	-0.055	-0.055	0.000	0.000	0.000	0.000
379	A	445	ARG	1	0.816	0.908	86.703	-3.747	-3.747	0.000	0.000	0.000	0.000
380	A	446	LEU	0	-0.010	0.001	84.197	-0.016	-0.016	0.000	0.000	0.000	0.000
381	A	447	LEU	0	0.009	0.000	88.321	-0.014	-0.014	0.000	0.000	0.000	0.000
382	A	448	GLU	-1	-0.883	-0.922	90.498	3.416	3.416	0.000	0.000	0.000	0.000
383	A	449	PRO	0	0.030	0.017	91.859	-0.039	-0.039	0.000	0.000	0.000	0.000
384	A	450	LEU	0	0.012	-0.006	89.954	-0.024	-0.024	0.000	0.000	0.000	0.000
385	A	451	LYS	1	0.777	0.888	94.039	-3.497	-3.497	0.000	0.000	0.000	0.000
386	A	452	ASP	-1	-0.821	-0.907	97.404	3.311	3.311	0.000	0.000	0.000	0.000
387	A	453	LEU	0	0.007	0.011	94.582	-0.031	-0.031	0.000	0.000	0.000	0.000
388	A	454	LYS	1	0.811	0.890	96.703	-3.383	-3.383	0.000	0.000	0.000	0.000
389	A	455	ALA	0	-0.025	0.003	99.190	-0.032	-0.032	0.000	0.000	0.000	0.000
390	A	456	HIS	0	-0.003	-0.021	101.498	-0.046	-0.046	0.000	0.000	0.000	0.000
391	A	457	GLY	0	0.047	0.030	101.557	-0.030	-0.030	0.000	0.000	0.000	0.000
392	A	458	PHE	0	0.009	-0.016	100.856	-0.026	-0.026	0.000	0.000	0.000	0.000
393	A	459	ASP	-1	-0.916	-0.955	104.524	3.029	3.029	0.000	0.000	0.000	0.000
394	A	460	THR	0	-0.071	-0.053	105.533	-0.046	-0.046	0.000	0.000	0.000	0.000
395	A	461	LEU	0	-0.044	-0.017	102.835	-0.028	-0.028	0.000	0.000	0.000	0.000
396	A	462	LEU	0	0.008	0.000	107.357	-0.032	-0.032	0.000	0.000	0.000	0.000
397	A	463	GLN	0	-0.017	0.002	110.098	-0.054	-0.054	0.000	0.000	0.000	0.000
398	A	464	SER	0	0.022	0.006	112.349	-0.024	-0.024	0.000	0.000	0.000	0.000
399	A	465	LEU	0	0.083	0.057	111.968	-0.034	-0.034	0.000	0.000	0.000	0.000
400	A	466	PHE	0	0.013	-0.017	111.180	-0.032	-0.032	0.000	0.000	0.000	0.000
401	A	467	LEU	0	-0.067	-0.035	115.905	-0.036	-0.036	0.000	0.000	0.000	0.000
402	A	468	ASP	-1	-0.878	-0.936	117.678	2.734	2.734	0.000	0.000	0.000	0.000
403	A	469	LEU	0	0.014	-0.001	116.708	-0.032	-0.032	0.000	0.000	0.000	0.000
404	A	470	LYS	1	0.943	0.993	120.226	-2.741	-2.741	0.000	0.000	0.000	0.000
405	A	471	PRO	0	-0.083	-0.045	122.042	-0.030	-0.030	0.000	0.000	0.000	0.000
406	A	472	LEU	0	0.060	0.036	122.121	-0.027	-0.027	0.000	0.000	0.000	0.000
407	A	473	PHE	0	0.112	0.041	119.219	-0.020	-0.020	0.000	0.000	0.000	0.000
408	A	474	LYS	1	0.793	0.888	124.614	-2.620	-2.620	0.000	0.000	0.000	0.000
409	A	475	LYS	1	0.848	0.921	127.778	-2.577	-2.577	0.000	0.000	0.000	0.000
410	A	476	PHE	0	0.055	0.058	124.794	-0.027	-0.027	0.000	0.000	0.000	0.000
411	A	477	THR	0	-0.043	-0.023	129.350	-0.013	-0.013	0.000	0.000	0.000	0.000
412	A	478	GLN	0	-0.057	-0.046	131.279	-0.008	-0.008	0.000	0.000	0.000	0.000
413	A	479	THR	0	-0.008	-0.013	132.183	-0.023	-0.023	0.000	0.000	0.000	0.000
414	A	480	ARG	1	0.895	0.940	134.527	-2.391	-2.391	0.000	0.000	0.000	0.000
415	A	481	TRP	0	0.021	-0.002	125.973	-0.008	-0.008	0.000	0.000	0.000	0.000
416	A	482	ALA	0	-0.003	0.016	132.917	0.000	0.000	0.000	0.000	0.000	0.000
417	A	483	ASN	0	0.004	-0.016	131.616	0.010	0.010	0.000	0.000	0.000	0.000
418	A	484	PRO	0	-0.040	-0.018	128.285	0.012	0.012	0.000	0.000	0.000	0.000
419	A	485	VAL	0	0.053	0.044	126.476	0.018	0.018	0.000	0.000	0.000	0.000
420	A	486	GLU	-1	-0.828	-0.904	126.683	2.486	2.486	0.000	0.000	0.000	0.000
421	A	487	THR	0	-0.065	-0.036	126.793	0.009	0.009	0.000	0.000	0.000	0.000
422	A	488	LEU	0	-0.025	-0.003	120.758	0.019	0.019	0.000	0.000	0.000	0.000
423	A	489	GLU	-1	-0.886	-0.939	122.500	2.629	2.629	0.000	0.000	0.000	0.000
424	A	490	GLU	-1	-0.800	-0.866	122.773	2.595	2.595	0.000	0.000	0.000	0.000
425	A	491	ILE	0	-0.034	-0.018	119.393	0.019	0.019	0.000	0.000	0.000	0.000
426	A	492	ILE	0	0.016	0.004	117.919	0.025	0.025	0.000	0.000	0.000	0.000
427	A	493	THR	0	0.004	-0.005	117.873	0.026	0.026	0.000	0.000	0.000	0.000
428	A	494	THR	0	-0.035	-0.024	118.291	0.024	0.024	0.000	0.000	0.000	0.000
429	A	495	VAL	0	-0.011	-0.008	113.422	0.021	0.021	0.000	0.000	0.000	0.000
430	A	496	SER	0	0.041	0.021	113.686	0.033	0.033	0.000	0.000	0.000	0.000
431	A	497	SER	0	-0.102	-0.065	113.569	0.018	0.018	0.000	0.000	0.000	0.000
432	A	498	SER	0	-0.030	-0.021	111.441	0.004	0.004	0.000	0.000	0.000	0.000
433	A	499	LEU	0	-0.029	0.000	108.266	0.031	0.031	0.000	0.000	0.000	0.000
434	A	500	PRO	0	-0.011	-0.007	107.589	0.034	0.034	0.000	0.000	0.000	0.000
435	A	501	GLU	-1	-0.764	-0.852	105.504	3.070	3.070	0.000	0.000	0.000	0.000
436	A	502	PHE	0	0.032	0.002	103.679	0.034	0.034	0.000	0.000	0.000	0.000
437	A	503	SER	0	-0.073	-0.039	101.829	0.015	0.015	0.000	0.000	0.000	0.000
438	A	504	GLU	-1	-0.817	-0.904	98.283	3.334	3.334	0.000	0.000	0.000	0.000
439	A	505	LEU	0	-0.042	-0.019	98.494	0.029	0.029	0.000	0.000	0.000	0.000
440	A	506	GLN	0	-0.002	-0.019	92.806	0.012	0.012	0.000	0.000	0.000	0.000
441	A	507	ASP	-1	-0.825	-0.908	95.409	3.389	3.389	0.000	0.000	0.000	0.000
442	A	508	CYS	0	-0.026	-0.026	95.010	-0.024	-0.024	0.000	0.000	0.000	0.000
443	A	509	PHE	0	-0.001	-0.008	93.939	-0.012	-0.012	0.000	0.000	0.000	0.000
444	A	510	ARG	1	0.884	0.958	99.113	-3.165	-3.165	0.000	0.000	0.000	0.000
445	A	511	GLU	-1	-0.919	-0.962	99.748	3.225	3.225	0.000	0.000	0.000	0.000
446	A	512	GLU	-1	-0.785	-0.862	98.924	3.280	3.280	0.000	0.000	0.000	0.000
447	A	513	LEU	0	-0.003	0.014	102.400	-0.038	-0.038	0.000	0.000	0.000	0.000
448	A	514	MET	0	-0.003	0.001	104.835	-0.057	-0.057	0.000	0.000	0.000	0.000
449	A	515	GLU	-1	-0.779	-0.887	105.305	3.072	3.072	0.000	0.000	0.000	0.000
450	A	516	THR	0	-0.039	-0.028	105.494	-0.035	-0.035	0.000	0.000	0.000	0.000
451	A	517	VAL	0	0.002	0.000	108.131	-0.040	-0.040	0.000	0.000	0.000	0.000
452	A	518	HIS	0	0.043	0.028	110.383	-0.019	-0.019	0.000	0.000	0.000	0.000
453	A	519	LEU	0	0.004	-0.003	109.384	-0.037	-0.037	0.000	0.000	0.000	0.000
454	A	520	HIS	0	0.034	0.032	112.198	-0.027	-0.027	0.000	0.000	0.000	0.000
455	A	521	LEU	0	0.019	-0.001	114.151	-0.039	-0.039	0.000	0.000	0.000	0.000
456	A	522	VAL	0	0.006	0.000	115.235	-0.037	-0.037	0.000	0.000	0.000	0.000
457	A	523	LYS	1	0.836	0.895	114.889	-2.845	-2.845	0.000	0.000	0.000	0.000
458	A	524	GLU	-1	-0.838	-0.889	117.313	2.701	2.701	0.000	0.000	0.000	0.000
459	A	525	TYR	0	0.057	0.026	119.900	-0.038	-0.038	0.000	0.000	0.000	0.000
460	A	526	ILE	0	0.026	0.013	118.626	-0.033	-0.033	0.000	0.000	0.000	0.000
461	A	527	ILE	0	-0.003	0.006	119.157	-0.028	-0.028	0.000	0.000	0.000	0.000
462	A	528	ARG	1	0.764	0.869	123.045	-2.672	-2.672	0.000	0.000	0.000	0.000
463	A	529	LEU	0	-0.018	0.005	124.706	-0.028	-0.028	0.000	0.000	0.000	0.000
464	A	530	CYS	0	-0.022	-0.003	124.319	-0.019	-0.019	0.000	0.000	0.000	0.000
465	A	531	LYS	1	0.935	0.967	126.824	-2.574	-2.574	0.000	0.000	0.000	0.000
466	A	532	ARG	1	0.951	0.974	128.865	-2.510	-2.510	0.000	0.000	0.000	0.000
467	A	533	ARG	1	0.890	0.935	132.177	-2.455	-2.455	0.000	0.000	0.000	0.000
468	A	534	LEU	0	-0.024	-0.001	133.165	-0.019	-0.019	0.000	0.000	0.000	0.000
469	A	535	VAL	0	-0.010	0.002	134.756	0.012	0.012	0.000	0.000	0.000	0.000
470	A	536	LEU	0	-0.029	-0.001	135.316	-0.016	-0.016	0.000	0.000	0.000	0.000
471	A	537	LYS	1	0.962	0.985	138.737	-2.236	-2.236	0.000	0.000	0.000	0.000
472	A	538	THR	0	0.007	-0.004	141.065	-0.007	-0.007	0.000	0.000	0.000	0.000
473	A	539	ALA	0	0.070	0.047	138.101	0.015	0.015	0.000	0.000	0.000	0.000
474	A	540	GLU	-1	-0.864	-0.935	137.545	2.336	2.336	0.000	0.000	0.000	0.000
475	A	541	GLN	0	0.027	0.004	138.012	0.017	0.017	0.000	0.000	0.000	0.000
476	A	542	GLN	0	0.007	0.007	134.686	0.030	0.030	0.000	0.000	0.000	0.000
477	A	543	GLN	0	-0.005	-0.014	133.474	0.028	0.028	0.000	0.000	0.000	0.000
478	A	544	GLN	0	0.009	0.026	133.219	0.008	0.008	0.000	0.000	0.000	0.000
479	A	545	LEU	0	0.002	0.002	131.001	0.014	0.014	0.000	0.000	0.000	0.000
480	A	546	ALA	0	0.026	0.010	129.334	0.021	0.021	0.000	0.000	0.000	0.000
481	A	547	ARG	1	0.897	0.937	128.429	-2.420	-2.420	0.000	0.000	0.000	0.000
482	A	548	HIS	0	0.013	0.005	128.503	0.029	0.029	0.000	0.000	0.000	0.000
483	A	549	ILE	0	-0.079	-0.040	124.549	0.020	0.020	0.000	0.000	0.000	0.000
484	A	550	LEU	0	0.034	0.008	123.426	0.024	0.024	0.000	0.000	0.000	0.000
485	A	551	ALA	0	0.000	0.007	123.529	0.021	0.021	0.000	0.000	0.000	0.000
486	A	552	ASN	0	0.040	-0.018	123.418	0.016	0.016	0.000	0.000	0.000	0.000
487	A	553	ALA	0	-0.044	-0.014	120.458	0.026	0.026	0.000	0.000	0.000	0.000
488	A	554	ASP	-1	-0.853	-0.928	118.816	2.778	2.778	0.000	0.000	0.000	0.000
489	A	555	ALA	0	0.004	0.015	118.265	0.024	0.024	0.000	0.000	0.000	0.000
490	A	556	ILE	0	-0.023	-0.020	116.083	0.022	0.022	0.000	0.000	0.000	0.000
491	A	557	GLN	0	-0.028	-0.013	114.297	0.035	0.035	0.000	0.000	0.000	0.000
492	A	558	GLY	0	-0.009	-0.001	113.439	0.029	0.029	0.000	0.000	0.000	0.000
493	A	559	PHE	0	0.090	0.045	113.233	0.028	0.028	0.000	0.000	0.000	0.000
494	A	560	CYS	0	-0.039	-0.016	111.468	0.021	0.021	0.000	0.000	0.000	0.000
495	A	561	THR	0	-0.014	-0.014	108.106	0.022	0.022	0.000	0.000	0.000	0.000
496	A	562	GLU	-1	-0.983	-0.981	108.308	2.916	2.916	0.000	0.000	0.000	0.000
497	A	563	ASN	0	-0.042	-0.032	108.869	0.027	0.027	0.000	0.000	0.000	0.000
498	A	564	GLY	0	0.022	0.008	105.479	0.024	0.024	0.000	0.000	0.000	0.000
499	A	565	SER	0	-0.043	-0.031	104.876	0.039	0.039	0.000	0.000	0.000	0.000
500	A	566	THR	0	0.091	0.044	101.964	-0.020	-0.020	0.000	0.000	0.000	0.000
501	A	567	ALA	0	0.011	0.025	105.311	0.008	0.008	0.000	0.000	0.000	0.000
502	A	568	THR	0	-0.056	-0.052	106.514	-0.038	-0.038	0.000	0.000	0.000	0.000
503	A	569	TRP	0	-0.035	-0.024	107.321	-0.040	-0.040	0.000	0.000	0.000	0.000
504	A	570	LEU	0	0.027	0.035	109.974	-0.037	-0.037	0.000	0.000	0.000	0.000
505	A	571	HIS	0	0.014	0.019	110.472	-0.052	-0.052	0.000	0.000	0.000	0.000
506	A	572	ARG	1	0.846	0.907	114.403	-2.862	-2.862	0.000	0.000	0.000	0.000
507	A	573	ALA	0	0.037	0.035	116.055	-0.027	-0.027	0.000	0.000	0.000	0.000
508	A	574	LEU	0	0.023	0.020	117.891	-0.027	-0.027	0.000	0.000	0.000	0.000
509	A	575	PRO	0	0.026	0.007	119.095	-0.027	-0.027	0.000	0.000	0.000	0.000
510	A	576	MET	0	0.008	0.030	118.998	-0.016	-0.016	0.000	0.000	0.000	0.000
511	A	577	ILE	0	0.015	0.011	121.933	-0.026	-0.026	0.000	0.000	0.000	0.000
512	A	578	ALA	0	-0.013	-0.005	124.220	-0.029	-0.029	0.000	0.000	0.000	0.000
513	A	579	GLU	-1	-0.743	-0.833	125.269	2.537	2.537	0.000	0.000	0.000	0.000
514	A	580	ILE	0	0.000	0.001	123.676	-0.028	-0.028	0.000	0.000	0.000	0.000
515	A	581	ILE	0	-0.049	-0.021	127.715	-0.028	-0.028	0.000	0.000	0.000	0.000
516	A	582	ARG	1	0.808	0.867	129.587	-2.553	-2.553	0.000	0.000	0.000	0.000
517	A	583	LEU	0	-0.018	0.005	128.062	-0.032	-0.032	0.000	0.000	0.000	0.000
518	A	584	GLN	0	-0.020	-0.035	132.145	-0.023	-0.023	0.000	0.000	0.000	0.000
519	A	585	ASP	-1	-0.804	-0.890	133.050	2.457	2.457	0.000	0.000	0.000	0.000
520	A	586	SER	0	0.009	0.000	132.795	0.018	0.018	0.000	0.000	0.000	0.000
521	A	587	SER	0	-0.038	-0.043	130.718	0.021	0.021	0.000	0.000	0.000	0.000
522	A	588	ALA	0	0.052	0.033	128.757	0.022	0.022	0.000	0.000	0.000	0.000
523	A	589	ILE	0	-0.004	0.005	127.611	0.022	0.022	0.000	0.000	0.000	0.000
524	A	590	LYS	1	0.878	0.931	126.871	-2.488	-2.488	0.000	0.000	0.000	0.000
525	A	591	ILE	0	0.011	0.021	123.377	0.021	0.021	0.000	0.000	0.000	0.000
526	A	592	GLU	-1	-0.847	-0.924	122.777	2.703	2.703	0.000	0.000	0.000	0.000
527	A	593	VAL	0	-0.047	-0.027	122.265	0.023	0.023	0.000	0.000	0.000	0.000
528	A	594	ALA	0	-0.002	-0.003	120.692	0.020	0.020	0.000	0.000	0.000	0.000
529	A	595	THR	0	-0.001	-0.007	118.018	0.035	0.035	0.000	0.000	0.000	0.000
530	A	596	TYR	0	-0.079	-0.084	117.503	0.033	0.033	0.000	0.000	0.000	0.000
531	A	597	ALA	0	-0.019	0.007	117.208	0.005	0.005	0.000	0.000	0.000	0.000
532	A	598	THR	0	-0.048	-0.016	113.417	0.024	0.024	0.000	0.000	0.000	0.000
533	A	599	TRP	0	-0.012	-0.012	111.994	0.042	0.042	0.000	0.000	0.000	0.000
534	A	600	TYR	0	-0.050	-0.060	113.172	-0.025	-0.025	0.000	0.000	0.000	0.000
535	A	601	PRO	0	0.073	0.045	111.076	-0.027	-0.027	0.000	0.000	0.000	0.000
536	A	602	ASP	-1	-0.724	-0.836	112.804	2.898	2.898	0.000	0.000	0.000	0.000
537	A	603	PHE	0	-0.033	-0.018	114.744	-0.033	-0.033	0.000	0.000	0.000	0.000
538	A	604	SER	0	0.021	-0.023	118.357	-0.010	-0.010	0.000	0.000	0.000	0.000
539	A	605	LYS	1	0.881	0.935	120.706	-2.709	-2.709	0.000	0.000	0.000	0.000
540	A	606	GLY	0	0.005	0.022	123.550	-0.027	-0.027	0.000	0.000	0.000	0.000
541	A	607	HIS	0	0.009	0.018	118.995	-0.028	-0.028	0.000	0.000	0.000	0.000
542	A	608	LEU	0	0.030	0.029	124.021	-0.017	-0.017	0.000	0.000	0.000	0.000
543	A	609	ASN	0	-0.052	-0.048	125.959	-0.042	-0.042	0.000	0.000	0.000	0.000
544	A	610	ALA	0	-0.084	-0.036	126.386	-0.024	-0.024	0.000	0.000	0.000	0.000
545	A	611	ILE	0	0.030	0.019	125.200	-0.015	-0.015	0.000	0.000	0.000	0.000
546	A	612	LEU	0	0.005	-0.002	128.498	-0.016	-0.016	0.000	0.000	0.000	0.000
547	A	613	ALA	0	0.004	0.001	131.187	-0.024	-0.024	0.000	0.000	0.000	0.000
548	A	614	ILE	0	-0.035	-0.017	130.453	-0.027	-0.027	0.000	0.000	0.000	0.000
549	A	615	LYS	1	0.855	0.918	131.788	-2.500	-2.500	0.000	0.000	0.000	0.000
550	A	616	GLY	0	-0.025	0.000	135.658	-0.015	-0.015	0.000	0.000	0.000	0.000
551	A	617	ASN	0	-0.044	-0.026	138.157	-0.015	-0.015	0.000	0.000	0.000	0.000
552	A	618	LEU	0	0.035	0.022	133.504	0.011	0.011	0.000	0.000	0.000	0.000
553	A	619	PRO	0	0.054	0.024	136.921	0.014	0.014	0.000	0.000	0.000	0.000
554	A	620	SER	0	-0.004	-0.005	137.336	0.008	0.008	0.000	0.000	0.000	0.000
555	A	621	SER	0	-0.033	-0.036	134.350	0.011	0.011	0.000	0.000	0.000	0.000
556	A	622	GLU	-1	-0.801	-0.877	132.619	2.499	2.499	0.000	0.000	0.000	0.000
557	A	623	VAL	0	-0.015	-0.012	131.282	0.025	0.025	0.000	0.000	0.000	0.000
558	A	624	ARG	1	0.921	0.963	130.581	-2.401	-2.401	0.000	0.000	0.000	0.000
559	A	625	SER	0	0.057	0.026	128.571	0.019	0.019	0.000	0.000	0.000	0.000
560	A	626	ILE	0	-0.022	-0.017	126.801	0.024	0.024	0.000	0.000	0.000	0.000
561	A	627	ARG	1	0.845	0.911	125.852	-2.530	-2.530	0.000	0.000	0.000	0.000
562	A	628	ASN	0	0.029	0.012	123.731	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	629	ILE	0	0.036	0.032	120.612	0.019	0.019	0.000	0.000	0.000	0.000
564	A	630	LEU	0	-0.115	-0.062	121.666	0.001	0.001	0.000	0.000	0.000	0.000
565	A	631	ASP	-1	-0.834	-0.928	118.954	2.718	2.718	0.000	0.000	0.000	0.000
566	A	632	ILE	0	0.008	0.023	116.268	0.009	0.009	0.000	0.000	0.000	0.000
567	A	633	ASN	0	-0.085	-0.050	113.641	0.003	0.003	0.000	0.000	0.000	0.000
568	A	634	THR	0	-0.010	-0.035	109.154	-0.013	-0.013	0.000	0.000	0.000	0.000
569	A	635	GLY	0	-0.025	-0.002	108.672	-0.005	-0.005	0.000	0.000	0.000	0.000
570	A	636	VAL	0	-0.056	-0.025	105.667	0.013	0.013	0.000	0.000	0.000	0.000
571	A	637	GLN	0	0.012	-0.007	101.391	0.038	0.038	0.000	0.000	0.000	0.000
572	A	638	GLU	-1	-0.819	-0.873	104.786	3.050	3.050	0.000	0.000	0.000	0.000
573	A	639	PRO	0	0.004	0.008	104.054	0.014	0.014	0.000	0.000	0.000	0.000
574	A	640	PRO	0	-0.033	-0.017	105.575	-0.007	-0.007	0.000	0.000	0.000	0.000
575	A	641	ARG	1	0.903	0.946	103.008	-3.135	-3.135	0.000	0.000	0.000	0.000
576	A	642	PRO	0	-0.025	-0.015	107.247	-0.034	-0.034	0.000	0.000	0.000	0.000
577	A	643	LEU	0	0.062	0.027	110.348	-0.004	-0.004	0.000	0.000	0.000	0.000
578	A	644	PHE	0	-0.003	-0.006	113.807	-0.027	-0.027	0.000	0.000	0.000	0.000
579	A	645	SER	0	-0.059	-0.058	112.190	-0.017	-0.017	0.000	0.000	0.000	0.000
580	A	646	LEU	0	-0.011	0.002	110.749	-0.008	-0.008	0.000	0.000	0.000	0.000
581	A	647	ILE	0	-0.019	0.007	114.852	-0.024	-0.024	0.000	0.000	0.000	0.000
582	A	648	LYS	1	0.859	0.936	116.080	-2.820	-2.820	0.000	0.000	0.000	0.000
583	A	649	VAL	0	0.005	0.001	120.613	-0.015	-0.015	0.000	0.000	0.000	0.000
584	A	650	THR	0	-0.035	-0.009	124.441	-0.001	-0.001	0.000	0.000	0.000	0.000

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