FMO DATABASE

FMODB ID: 7239K

Calculation Name: 4PUF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PUF

Chain ID: A

ChEMBL ID:

UniProt ID: D0ZRB2

Base Structure: X-ray

Registration Date: 2023-06-21

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	599
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11695906.912037
FMO2-HF: Nuclear repulsion	11454682.88596
FMO2-HF: Total energy	-241224.026076
FMO2-MP2: Total energy	-241924.913897

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:147:GLU)

Summations of interaction energy for fragment #1(A:147:GLU)

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.
148.599	152.444	0.361	-1.58	-2.626	0.007

Interaction energy analysis for fragmet #1(A:147:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.932 / q_NPA : -0.972

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	149	ILE	0	0.016	0.002	3.590	-8.325	-6.046	0.011	-1.016	-1.274	0.005
4	A	150	TRP	0	0.003	0.000	2.680	-5.659	-4.662	0.350	-0.331	-1.016	0.001
5	A	151	SER	0	-0.001	-0.022	4.103	-5.193	-4.624	0.000	-0.233	-0.336	0.001
6	A	152	GLU	-1	-0.884	-0.947	6.104	27.677	27.677	0.000	0.000	0.000	0.000
7	A	153	TRP	0	-0.024	-0.013	7.988	-2.423	-2.423	0.000	0.000	0.000	0.000
8	A	154	VAL	0	-0.009	0.010	7.723	-1.809	-1.809	0.000	0.000	0.000	0.000
9	A	155	LYS	1	0.833	0.924	9.887	-22.421	-22.421	0.000	0.000	0.000	0.000
10	A	156	GLU	-1	-0.805	-0.903	12.452	17.037	17.037	0.000	0.000	0.000	0.000
11	A	157	ALA	0	-0.075	-0.044	13.194	-0.987	-0.987	0.000	0.000	0.000	0.000
12	A	158	PRO	0	-0.085	-0.044	14.120	-0.762	-0.762	0.000	0.000	0.000	0.000
13	A	159	ALA	0	-0.026	0.012	17.140	-0.794	-0.794	0.000	0.000	0.000	0.000
14	A	160	LYN	0	-0.036	0.017	19.053	-0.591	-0.591	0.000	0.000	0.000	0.000
15	A	161	GLU	-1	-0.955	-0.989	21.853	11.111	11.111	0.000	0.000	0.000	0.000
16	A	162	ALA	0	0.037	0.021	22.486	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	163	ALA	0	0.048	0.022	20.822	0.639	0.639	0.000	0.000	0.000	0.000
18	A	164	ASN	0	-0.033	-0.017	20.584	0.247	0.247	0.000	0.000	0.000	0.000
19	A	165	ARG	1	0.873	0.928	12.526	-19.355	-19.355	0.000	0.000	0.000	0.000
20	A	166	GLU	-1	-0.850	-0.939	15.526	16.755	16.755	0.000	0.000	0.000	0.000
21	A	167	GLU	-1	-0.857	-0.927	16.546	13.960	13.960	0.000	0.000	0.000	0.000
22	A	168	ALA	0	-0.028	-0.007	15.638	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	169	VAL	0	-0.006	-0.008	11.574	0.675	0.675	0.000	0.000	0.000	0.000
24	A	170	GLN	0	-0.029	-0.008	13.032	0.876	0.876	0.000	0.000	0.000	0.000
25	A	171	ARG	1	0.907	0.938	15.631	-13.885	-13.885	0.000	0.000	0.000	0.000
26	A	172	MET	0	0.009	0.023	10.180	-0.400	-0.400	0.000	0.000	0.000	0.000
27	A	173	ARG	1	0.925	0.961	10.140	-19.995	-19.995	0.000	0.000	0.000	0.000
28	A	174	ASP	-1	-0.914	-0.951	12.381	16.371	16.371	0.000	0.000	0.000	0.000
29	A	175	CYS	0	-0.079	-0.037	14.456	-0.477	-0.477	0.000	0.000	0.000	0.000
30	A	176	LEU	0	0.041	0.027	8.288	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	177	LYS	1	0.900	0.945	10.655	-23.270	-23.270	0.000	0.000	0.000	0.000
32	A	178	ASN	0	-0.049	-0.029	15.205	-1.120	-1.120	0.000	0.000	0.000	0.000
33	A	179	ASN	0	-0.005	0.018	16.691	0.061	0.061	0.000	0.000	0.000	0.000
34	A	180	LYS	1	0.937	0.960	17.506	-14.237	-14.237	0.000	0.000	0.000	0.000
35	A	181	THR	0	-0.018	-0.003	17.396	-0.473	-0.473	0.000	0.000	0.000	0.000
36	A	182	GLU	-1	-0.820	-0.898	18.119	13.556	13.556	0.000	0.000	0.000	0.000
37	A	183	LEU	0	-0.019	-0.018	13.190	0.079	0.079	0.000	0.000	0.000	0.000
38	A	184	ARG	1	0.894	0.945	16.938	-12.680	-12.680	0.000	0.000	0.000	0.000
39	A	185	LEU	0	-0.055	-0.035	15.390	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	186	LYS	1	0.916	0.956	20.092	-11.046	-11.046	0.000	0.000	0.000	0.000
41	A	187	ILE	0	-0.036	-0.017	23.024	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	188	LEU	0	-0.028	0.014	19.288	-0.159	-0.159	0.000	0.000	0.000	0.000
43	A	189	GLY	0	0.056	0.015	23.231	-0.309	-0.309	0.000	0.000	0.000	0.000
44	A	190	LEU	0	-0.058	-0.029	16.937	0.158	0.158	0.000	0.000	0.000	0.000
45	A	191	THR	0	0.030	-0.012	20.690	-0.188	-0.188	0.000	0.000	0.000	0.000
46	A	192	THR	0	-0.024	-0.015	16.313	0.517	0.517	0.000	0.000	0.000	0.000
47	A	193	ILE	0	0.016	0.008	13.757	0.188	0.188	0.000	0.000	0.000	0.000
48	A	194	PRO	0	-0.028	-0.025	8.907	-0.376	-0.376	0.000	0.000	0.000	0.000
49	A	195	ALA	0	0.047	0.030	9.900	-0.930	-0.930	0.000	0.000	0.000	0.000
50	A	196	TYR	0	-0.010	-0.003	5.187	1.441	1.441	0.000	0.000	0.000	0.000
51	A	197	ILE	0	0.016	0.015	7.305	-1.008	-1.008	0.000	0.000	0.000	0.000
52	A	198	PRO	0	0.002	-0.008	7.478	2.197	2.197	0.000	0.000	0.000	0.000
53	A	199	GLU	-1	-0.916	-0.965	8.395	26.051	26.051	0.000	0.000	0.000	0.000
54	A	200	GLN	0	-0.079	-0.050	10.359	-0.742	-0.742	0.000	0.000	0.000	0.000
55	A	201	ILE	0	-0.066	-0.023	12.340	-1.892	-1.892	0.000	0.000	0.000	0.000
56	A	202	THR	0	0.071	0.028	14.217	0.246	0.246	0.000	0.000	0.000	0.000
57	A	203	THR	0	-0.029	0.004	17.032	-0.565	-0.565	0.000	0.000	0.000	0.000
58	A	204	LEU	0	-0.010	-0.002	14.211	0.546	0.546	0.000	0.000	0.000	0.000
59	A	205	ILE	0	-0.006	-0.004	17.686	-0.696	-0.696	0.000	0.000	0.000	0.000
60	A	206	LEU	0	-0.008	-0.004	16.787	0.461	0.461	0.000	0.000	0.000	0.000
61	A	207	ASP	-1	-0.790	-0.899	20.874	10.763	10.763	0.000	0.000	0.000	0.000
62	A	208	ASN	0	-0.063	-0.051	24.532	-0.123	-0.123	0.000	0.000	0.000	0.000
63	A	209	ASN	0	0.017	0.012	21.576	0.077	0.077	0.000	0.000	0.000	0.000
64	A	210	GLU	-1	-0.918	-0.951	24.297	11.460	11.460	0.000	0.000	0.000	0.000
65	A	211	LEU	0	0.023	0.017	18.712	0.536	0.536	0.000	0.000	0.000	0.000
66	A	212	LYS	1	0.923	0.958	22.899	-11.672	-11.672	0.000	0.000	0.000	0.000
67	A	213	SER	0	0.001	-0.005	21.263	-0.516	-0.516	0.000	0.000	0.000	0.000
68	A	214	LEU	0	0.008	0.030	19.061	0.384	0.384	0.000	0.000	0.000	0.000
69	A	215	PRO	0	-0.058	-0.029	14.468	-0.063	-0.063	0.000	0.000	0.000	0.000
70	A	216	GLU	-1	-0.850	-0.926	16.151	17.020	17.020	0.000	0.000	0.000	0.000
71	A	217	ASN	0	-0.032	-0.009	13.692	1.528	1.528	0.000	0.000	0.000	0.000
72	A	218	LEU	0	0.012	0.015	12.063	1.918	1.918	0.000	0.000	0.000	0.000
73	A	219	GLN	0	-0.009	-0.009	8.866	2.012	2.012	0.000	0.000	0.000	0.000
74	A	220	GLY	0	0.013	-0.008	9.552	1.707	1.707	0.000	0.000	0.000	0.000
75	A	221	ASN	0	-0.049	-0.025	10.503	-1.764	-1.764	0.000	0.000	0.000	0.000
76	A	222	ILE	0	0.020	0.023	13.607	-0.674	-0.674	0.000	0.000	0.000	0.000
77	A	223	LYS	1	0.949	0.993	16.265	-15.333	-15.333	0.000	0.000	0.000	0.000
78	A	224	THR	0	0.024	0.031	19.822	-0.397	-0.397	0.000	0.000	0.000	0.000
79	A	225	LEU	0	-0.003	-0.007	17.797	0.863	0.863	0.000	0.000	0.000	0.000
80	A	226	TYR	0	-0.040	-0.030	20.620	-0.461	-0.461	0.000	0.000	0.000	0.000
81	A	227	ALA	0	0.030	-0.004	21.904	0.534	0.534	0.000	0.000	0.000	0.000
82	A	228	ASN	0	0.035	0.040	23.785	-0.280	-0.280	0.000	0.000	0.000	0.000
83	A	229	SER	0	-0.030	-0.023	26.769	0.158	0.158	0.000	0.000	0.000	0.000
84	A	230	ASN	0	-0.054	-0.010	24.733	0.031	0.031	0.000	0.000	0.000	0.000
85	A	231	GLN	0	0.007	-0.002	27.022	-0.491	-0.491	0.000	0.000	0.000	0.000
86	A	232	LEU	0	0.023	0.024	22.896	0.148	0.148	0.000	0.000	0.000	0.000
87	A	233	THR	0	-0.031	-0.026	25.862	-0.264	-0.264	0.000	0.000	0.000	0.000
88	A	234	SER	0	0.016	-0.004	25.251	-0.376	-0.376	0.000	0.000	0.000	0.000
89	A	235	ILE	0	0.027	0.007	22.550	0.430	0.430	0.000	0.000	0.000	0.000
90	A	236	PRO	0	0.008	0.006	18.487	-0.425	-0.425	0.000	0.000	0.000	0.000
91	A	237	ALA	0	0.068	0.029	21.404	-0.146	-0.146	0.000	0.000	0.000	0.000
92	A	238	THR	0	-0.098	-0.061	16.939	0.140	0.140	0.000	0.000	0.000	0.000
93	A	239	LEU	0	0.020	0.008	17.016	0.983	0.983	0.000	0.000	0.000	0.000
94	A	240	PRO	0	0.021	0.003	14.401	-0.200	-0.200	0.000	0.000	0.000	0.000
95	A	241	ASP	-1	-0.809	-0.894	16.609	14.166	14.166	0.000	0.000	0.000	0.000
96	A	242	THR	0	-0.063	-0.045	16.358	-0.067	-0.067	0.000	0.000	0.000	0.000
97	A	243	ILE	0	-0.060	-0.031	17.654	-0.260	-0.260	0.000	0.000	0.000	0.000
98	A	244	GLN	0	-0.013	-0.006	20.612	0.011	0.011	0.000	0.000	0.000	0.000
99	A	245	GLU	-1	-0.884	-0.931	23.536	11.009	11.009	0.000	0.000	0.000	0.000
100	A	246	MET	0	-0.035	-0.022	21.337	0.671	0.671	0.000	0.000	0.000	0.000
101	A	247	GLU	-1	-0.884	-0.935	24.720	10.554	10.554	0.000	0.000	0.000	0.000
102	A	248	LEU	0	-0.029	-0.032	24.285	0.476	0.476	0.000	0.000	0.000	0.000
103	A	249	SER	0	0.024	0.007	27.639	-0.489	-0.489	0.000	0.000	0.000	0.000
104	A	250	ILE	0	-0.042	-0.015	29.731	0.309	0.309	0.000	0.000	0.000	0.000
105	A	251	ASN	0	-0.004	0.018	26.691	0.110	0.110	0.000	0.000	0.000	0.000
106	A	252	ARG	1	0.879	0.920	29.541	-9.609	-9.609	0.000	0.000	0.000	0.000
107	A	253	ILE	0	0.013	0.020	27.343	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	254	THR	0	0.026	0.002	30.390	-0.231	-0.231	0.000	0.000	0.000	0.000
109	A	255	GLU	-1	-0.977	-0.993	30.927	9.437	9.437	0.000	0.000	0.000	0.000
110	A	256	LEU	0	-0.008	-0.007	28.976	0.370	0.370	0.000	0.000	0.000	0.000
111	A	257	PRO	0	0.003	0.007	25.456	-0.269	-0.269	0.000	0.000	0.000	0.000
112	A	258	GLU	-1	-0.921	-0.961	27.264	11.505	11.505	0.000	0.000	0.000	0.000
113	A	259	ARG	1	0.868	0.920	25.334	-10.481	-10.481	0.000	0.000	0.000	0.000
114	A	260	LEU	0	0.069	0.042	24.053	0.503	0.503	0.000	0.000	0.000	0.000
115	A	261	PRO	0	-0.052	-0.016	20.477	-0.328	-0.328	0.000	0.000	0.000	0.000
116	A	262	SER	0	0.000	-0.024	22.760	-0.530	-0.530	0.000	0.000	0.000	0.000
117	A	263	ALA	0	-0.024	-0.008	22.438	-0.475	-0.475	0.000	0.000	0.000	0.000
118	A	264	LEU	0	-0.013	0.000	24.111	0.004	0.004	0.000	0.000	0.000	0.000
119	A	265	GLN	0	0.043	0.006	25.800	-0.693	-0.693	0.000	0.000	0.000	0.000
120	A	266	SER	0	-0.030	0.001	27.908	-0.531	-0.531	0.000	0.000	0.000	0.000
121	A	267	LEU	0	0.038	0.010	26.852	0.531	0.531	0.000	0.000	0.000	0.000
122	A	268	ASP	-1	-0.826	-0.923	28.728	9.355	9.355	0.000	0.000	0.000	0.000
123	A	269	LEU	0	-0.032	-0.017	28.673	0.367	0.367	0.000	0.000	0.000	0.000
124	A	270	PHE	0	0.049	0.031	31.728	-0.355	-0.355	0.000	0.000	0.000	0.000
125	A	271	HIS	0	-0.061	-0.025	33.105	0.129	0.129	0.000	0.000	0.000	0.000
126	A	272	ASN	0	-0.021	0.002	30.675	0.464	0.464	0.000	0.000	0.000	0.000
127	A	273	LYS	1	0.885	0.917	33.820	-8.698	-8.698	0.000	0.000	0.000	0.000
128	A	274	ILE	0	0.014	0.024	31.543	-0.073	-0.073	0.000	0.000	0.000	0.000
129	A	275	SER	0	-0.014	0.002	35.315	-0.301	-0.301	0.000	0.000	0.000	0.000
130	A	276	CYS	0	-0.052	-0.042	36.681	-0.326	-0.326	0.000	0.000	0.000	0.000
131	A	277	LEU	0	0.004	0.008	34.947	0.266	0.266	0.000	0.000	0.000	0.000
132	A	278	PRO	0	-0.007	-0.003	31.537	-0.217	-0.217	0.000	0.000	0.000	0.000
133	A	279	GLU	-1	-0.888	-0.951	34.594	8.053	8.053	0.000	0.000	0.000	0.000
134	A	280	ASN	0	-0.041	-0.021	33.415	-0.181	-0.181	0.000	0.000	0.000	0.000
135	A	281	LEU	0	-0.005	0.006	30.296	0.365	0.365	0.000	0.000	0.000	0.000
136	A	282	PRO	0	0.009	-0.003	27.147	-0.266	-0.266	0.000	0.000	0.000	0.000
137	A	283	GLU	-1	-0.901	-0.978	29.777	9.194	9.194	0.000	0.000	0.000	0.000
138	A	284	GLU	-1	-0.952	-0.959	27.535	10.589	10.589	0.000	0.000	0.000	0.000
139	A	285	LEU	0	-0.058	-0.016	29.783	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	286	ARG	1	0.889	0.916	31.477	-9.676	-9.676	0.000	0.000	0.000	0.000
141	A	287	TYR	0	-0.038	-0.015	31.937	-0.377	-0.377	0.000	0.000	0.000	0.000
142	A	288	LEU	0	0.018	0.007	32.483	0.333	0.333	0.000	0.000	0.000	0.000
143	A	289	SER	0	-0.008	0.007	33.696	-0.424	-0.424	0.000	0.000	0.000	0.000
144	A	290	VAL	0	-0.024	-0.018	34.135	0.279	0.279	0.000	0.000	0.000	0.000
145	A	291	TYR	0	0.046	0.005	36.305	-0.144	-0.144	0.000	0.000	0.000	0.000
146	A	292	ASP	-1	-0.935	-0.977	37.148	8.235	8.235	0.000	0.000	0.000	0.000
147	A	293	ASN	0	0.002	-0.002	34.466	0.175	0.175	0.000	0.000	0.000	0.000
148	A	294	SER	0	-0.041	-0.021	38.583	-0.129	-0.129	0.000	0.000	0.000	0.000
149	A	295	ILE	0	0.022	0.020	36.995	0.078	0.078	0.000	0.000	0.000	0.000
150	A	296	ARG	1	0.917	0.971	41.039	-7.505	-7.505	0.000	0.000	0.000	0.000
151	A	297	THR	0	-0.017	-0.028	42.875	-0.202	-0.202	0.000	0.000	0.000	0.000
152	A	298	LEU	0	-0.001	0.014	40.099	0.179	0.179	0.000	0.000	0.000	0.000
153	A	299	PRO	0	0.023	0.025	37.799	-0.213	-0.213	0.000	0.000	0.000	0.000
154	A	300	ALA	0	0.007	-0.008	41.055	-0.050	-0.050	0.000	0.000	0.000	0.000
155	A	301	HIS	0	-0.027	-0.005	36.761	-0.208	-0.208	0.000	0.000	0.000	0.000
156	A	302	LEU	0	0.026	-0.003	37.296	0.148	0.148	0.000	0.000	0.000	0.000
157	A	303	PRO	0	0.007	0.009	33.636	-0.164	-0.164	0.000	0.000	0.000	0.000
158	A	304	SER	0	-0.092	-0.048	35.847	-0.088	-0.088	0.000	0.000	0.000	0.000
159	A	305	GLU	-1	-0.845	-0.924	35.294	8.313	8.313	0.000	0.000	0.000	0.000
160	A	306	ILE	0	-0.092	-0.016	35.242	0.083	0.083	0.000	0.000	0.000	0.000
161	A	307	THR	0	-0.025	-0.009	37.183	-0.197	-0.197	0.000	0.000	0.000	0.000
162	A	308	HIS	0	-0.083	-0.054	37.568	-0.035	-0.035	0.000	0.000	0.000	0.000
163	A	309	LEU	0	0.037	0.025	37.491	0.251	0.251	0.000	0.000	0.000	0.000
164	A	310	ASN	0	-0.062	-0.044	38.282	-0.191	-0.191	0.000	0.000	0.000	0.000
165	A	311	VAL	0	0.027	-0.019	38.573	0.205	0.205	0.000	0.000	0.000	0.000
166	A	312	GLN	0	-0.051	-0.006	40.826	-0.158	-0.158	0.000	0.000	0.000	0.000
167	A	313	SER	0	0.028	0.018	40.399	0.121	0.121	0.000	0.000	0.000	0.000
168	A	314	ASN	0	-0.058	-0.023	42.433	-0.129	-0.129	0.000	0.000	0.000	0.000
169	A	315	SER	0	-0.059	-0.045	43.851	0.068	0.068	0.000	0.000	0.000	0.000
170	A	316	LEU	0	0.087	0.061	42.973	0.037	0.037	0.000	0.000	0.000	0.000
171	A	317	THR	0	-0.015	-0.004	47.014	-0.093	-0.093	0.000	0.000	0.000	0.000
172	A	318	ALA	0	0.012	-0.006	48.881	-0.153	-0.153	0.000	0.000	0.000	0.000
173	A	319	LEU	0	0.009	0.006	46.262	0.164	0.164	0.000	0.000	0.000	0.000
174	A	320	PRO	0	0.003	0.010	44.239	-0.147	-0.147	0.000	0.000	0.000	0.000
175	A	321	GLU	-1	-0.836	-0.934	47.568	6.060	6.060	0.000	0.000	0.000	0.000
176	A	322	THR	0	-0.073	-0.033	44.929	-0.105	-0.105	0.000	0.000	0.000	0.000
177	A	323	LEU	0	0.011	0.017	43.408	0.178	0.178	0.000	0.000	0.000	0.000
178	A	324	PRO	0	0.015	-0.003	39.799	-0.079	-0.079	0.000	0.000	0.000	0.000
179	A	325	PRO	0	0.055	0.015	42.026	-0.083	-0.083	0.000	0.000	0.000	0.000
180	A	326	GLY	0	0.012	0.013	41.312	-0.141	-0.141	0.000	0.000	0.000	0.000
181	A	327	LEU	0	-0.020	0.004	40.751	0.127	0.127	0.000	0.000	0.000	0.000
182	A	328	LYS	1	0.853	0.920	42.459	-7.513	-7.513	0.000	0.000	0.000	0.000
183	A	329	THR	0	-0.007	-0.006	42.030	-0.132	-0.132	0.000	0.000	0.000	0.000
184	A	330	LEU	0	0.018	0.008	42.477	0.172	0.172	0.000	0.000	0.000	0.000
185	A	331	GLU	-1	-0.821	-0.892	42.043	7.505	7.505	0.000	0.000	0.000	0.000
186	A	332	ALA	0	0.010	-0.003	43.392	0.179	0.179	0.000	0.000	0.000	0.000
187	A	333	GLY	0	0.062	0.032	45.813	-0.140	-0.140	0.000	0.000	0.000	0.000
188	A	334	GLU	-1	-0.856	-0.931	45.429	7.014	7.014	0.000	0.000	0.000	0.000
189	A	335	ASN	0	-0.016	0.013	44.192	0.093	0.093	0.000	0.000	0.000	0.000
190	A	336	ALA	0	-0.043	-0.028	48.123	-0.130	-0.130	0.000	0.000	0.000	0.000
191	A	337	LEU	0	-0.003	0.027	49.093	-0.062	-0.062	0.000	0.000	0.000	0.000
192	A	338	THR	0	0.034	-0.011	51.980	-0.052	-0.052	0.000	0.000	0.000	0.000
193	A	339	SER	0	-0.047	-0.031	54.251	-0.154	-0.154	0.000	0.000	0.000	0.000
194	A	340	LEU	0	0.004	0.000	51.192	0.131	0.131	0.000	0.000	0.000	0.000
195	A	341	PRO	0	-0.004	0.010	49.862	-0.116	-0.116	0.000	0.000	0.000	0.000
196	A	342	ALA	0	0.008	0.002	53.188	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	343	SER	0	-0.046	0.004	50.545	-0.045	-0.045	0.000	0.000	0.000	0.000
198	A	344	LEU	0	0.023	-0.003	49.065	0.128	0.128	0.000	0.000	0.000	0.000
199	A	345	PRO	0	-0.004	-0.004	45.459	-0.079	-0.079	0.000	0.000	0.000	0.000
200	A	346	PRO	0	0.009	0.001	47.587	-0.065	-0.065	0.000	0.000	0.000	0.000
201	A	347	GLU	-1	-0.873	-0.926	45.809	6.817	6.817	0.000	0.000	0.000	0.000
202	A	348	LEU	0	-0.020	0.003	46.100	0.088	0.088	0.000	0.000	0.000	0.000
203	A	349	GLN	0	-0.035	-0.004	46.450	-0.049	-0.049	0.000	0.000	0.000	0.000
204	A	350	VAL	0	-0.025	-0.006	46.024	-0.139	-0.139	0.000	0.000	0.000	0.000
205	A	351	LEU	0	0.040	0.022	46.864	0.148	0.148	0.000	0.000	0.000	0.000
206	A	352	ASP	-1	-0.817	-0.905	46.975	6.531	6.531	0.000	0.000	0.000	0.000
207	A	353	VAL	0	-0.027	-0.013	48.002	0.124	0.124	0.000	0.000	0.000	0.000
208	A	354	SER	0	-0.009	-0.009	49.680	-0.143	-0.143	0.000	0.000	0.000	0.000
209	A	355	LYS	1	0.791	0.868	48.611	-6.408	-6.408	0.000	0.000	0.000	0.000
210	A	356	ASN	0	-0.014	-0.002	49.314	0.122	0.122	0.000	0.000	0.000	0.000
211	A	357	GLN	0	-0.035	-0.020	53.159	-0.152	-0.152	0.000	0.000	0.000	0.000
212	A	358	ILE	0	0.004	0.008	53.122	-0.070	-0.070	0.000	0.000	0.000	0.000
213	A	359	THR	0	-0.013	0.002	57.176	-0.051	-0.051	0.000	0.000	0.000	0.000
214	A	360	VAL	0	0.030	-0.003	60.195	-0.080	-0.080	0.000	0.000	0.000	0.000
215	A	361	LEU	0	0.012	0.007	56.310	0.098	0.098	0.000	0.000	0.000	0.000
216	A	362	PRO	0	0.002	0.007	55.761	-0.104	-0.104	0.000	0.000	0.000	0.000
217	A	363	GLU	-1	-0.744	-0.875	58.975	5.103	5.103	0.000	0.000	0.000	0.000
218	A	364	THR	0	-0.098	-0.052	56.853	-0.063	-0.063	0.000	0.000	0.000	0.000
219	A	365	LEU	0	0.019	0.015	54.872	0.134	0.134	0.000	0.000	0.000	0.000
220	A	366	PRO	0	0.008	0.004	51.224	-0.075	-0.075	0.000	0.000	0.000	0.000
221	A	367	PRO	0	0.015	-0.006	53.885	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	368	THR	0	-0.002	-0.020	50.570	-0.076	-0.076	0.000	0.000	0.000	0.000
223	A	369	ILE	0	-0.041	-0.004	51.134	0.079	0.079	0.000	0.000	0.000	0.000
224	A	370	THR	0	-0.024	-0.007	50.765	-0.101	-0.101	0.000	0.000	0.000	0.000
225	A	371	THR	0	-0.002	-0.019	50.159	-0.091	-0.091	0.000	0.000	0.000	0.000
226	A	372	LEU	0	0.018	0.021	51.302	0.113	0.113	0.000	0.000	0.000	0.000
227	A	373	ASP	-1	-0.865	-0.944	51.320	5.931	5.931	0.000	0.000	0.000	0.000
228	A	374	VAL	0	0.051	0.020	52.584	0.078	0.078	0.000	0.000	0.000	0.000
229	A	375	SER	0	0.009	0.015	54.509	-0.144	-0.144	0.000	0.000	0.000	0.000
230	A	376	ARG	1	0.858	0.923	54.218	-5.610	-5.610	0.000	0.000	0.000	0.000
231	A	377	ASN	0	0.031	0.024	53.967	0.088	0.088	0.000	0.000	0.000	0.000
232	A	378	ALA	0	-0.007	0.001	57.572	-0.087	-0.087	0.000	0.000	0.000	0.000
233	A	379	LEU	0	-0.009	-0.001	58.667	-0.053	-0.053	0.000	0.000	0.000	0.000
234	A	380	THR	0	-0.017	-0.005	61.711	-0.083	-0.083	0.000	0.000	0.000	0.000
235	A	381	ASN	0	-0.022	-0.017	64.628	-0.081	-0.081	0.000	0.000	0.000	0.000
236	A	382	LEU	0	0.011	-0.013	61.481	0.092	0.092	0.000	0.000	0.000	0.000
237	A	383	PRO	0	-0.008	0.008	60.198	-0.070	-0.070	0.000	0.000	0.000	0.000
238	A	384	GLU	-1	-0.823	-0.912	63.502	4.664	4.664	0.000	0.000	0.000	0.000
239	A	385	ASN	0	-0.113	-0.063	62.803	-0.055	-0.055	0.000	0.000	0.000	0.000
240	A	386	LEU	0	-0.021	-0.003	60.780	0.112	0.112	0.000	0.000	0.000	0.000
241	A	387	PRO	0	0.005	-0.005	56.150	-0.028	-0.028	0.000	0.000	0.000	0.000
242	A	388	ALA	0	0.005	0.003	58.169	-0.046	-0.046	0.000	0.000	0.000	0.000
243	A	389	ALA	0	0.003	0.009	55.048	-0.070	-0.070	0.000	0.000	0.000	0.000
244	A	390	LEU	0	0.019	0.020	55.762	0.110	0.110	0.000	0.000	0.000	0.000
245	A	391	GLN	0	-0.068	-0.053	54.315	-0.109	-0.109	0.000	0.000	0.000	0.000
246	A	392	ILE	0	-0.057	-0.044	54.320	-0.106	-0.106	0.000	0.000	0.000	0.000
247	A	393	MET	0	0.027	0.014	55.750	0.071	0.071	0.000	0.000	0.000	0.000
248	A	394	GLN	0	-0.018	0.017	54.847	-0.194	-0.194	0.000	0.000	0.000	0.000
249	A	395	ALA	0	0.072	0.030	56.524	0.078	0.078	0.000	0.000	0.000	0.000
250	A	396	SER	0	0.000	-0.015	58.621	-0.139	-0.139	0.000	0.000	0.000	0.000
251	A	397	ARG	1	0.762	0.872	58.510	-5.271	-5.271	0.000	0.000	0.000	0.000
252	A	398	ASN	0	0.022	0.018	58.800	0.084	0.084	0.000	0.000	0.000	0.000
253	A	399	ASN	0	-0.029	-0.020	62.149	-0.104	-0.104	0.000	0.000	0.000	0.000
254	A	400	LEU	0	0.012	0.023	63.664	-0.050	-0.050	0.000	0.000	0.000	0.000
255	A	401	VAL	0	-0.011	-0.002	66.923	-0.036	-0.036	0.000	0.000	0.000	0.000
256	A	402	ARG	1	0.815	0.872	70.279	-4.468	-4.468	0.000	0.000	0.000	0.000
257	A	403	LEU	0	-0.048	-0.014	67.661	0.067	0.067	0.000	0.000	0.000	0.000
258	A	404	PRO	0	0.005	0.009	66.211	-0.072	-0.072	0.000	0.000	0.000	0.000
259	A	405	GLU	-1	-0.711	-0.854	69.517	4.310	4.310	0.000	0.000	0.000	0.000
260	A	406	SER	0	-0.065	-0.048	68.319	-0.054	-0.054	0.000	0.000	0.000	0.000
261	A	407	LEU	0	-0.050	-0.029	65.824	0.096	0.096	0.000	0.000	0.000	0.000
262	A	408	PRO	0	-0.016	0.022	69.367	-0.029	-0.029	0.000	0.000	0.000	0.000
263	A	409	HIS	0	0.017	-0.005	70.633	0.050	0.050	0.000	0.000	0.000	0.000
264	A	410	PHE	0	0.002	0.012	61.372	0.048	0.048	0.000	0.000	0.000	0.000
265	A	411	ARG	1	0.901	0.911	62.502	-5.140	-5.140	0.000	0.000	0.000	0.000
266	A	412	GLY	0	0.005	0.018	63.109	0.058	0.058	0.000	0.000	0.000	0.000
267	A	413	GLU	-1	-0.865	-0.940	59.063	5.397	5.397	0.000	0.000	0.000	0.000
268	A	414	GLY	0	-0.044	-0.002	57.983	0.087	0.087	0.000	0.000	0.000	0.000
269	A	415	PRO	0	-0.048	-0.017	56.405	-0.086	-0.086	0.000	0.000	0.000	0.000
270	A	416	GLN	0	-0.027	-0.009	57.607	-0.063	-0.063	0.000	0.000	0.000	0.000
271	A	417	PRO	0	-0.001	-0.007	59.636	0.006	0.006	0.000	0.000	0.000	0.000
272	A	418	THR	0	0.028	0.019	60.223	0.018	0.018	0.000	0.000	0.000	0.000
273	A	419	ARG	1	0.911	0.972	57.643	-5.547	-5.547	0.000	0.000	0.000	0.000
274	A	420	ILE	0	0.035	0.008	60.062	0.109	0.109	0.000	0.000	0.000	0.000
275	A	421	ILE	0	-0.043	-0.011	58.234	-0.083	-0.083	0.000	0.000	0.000	0.000
276	A	422	VAL	0	-0.010	0.002	60.839	0.069	0.069	0.000	0.000	0.000	0.000
277	A	423	GLU	-1	-0.776	-0.894	61.282	5.145	5.145	0.000	0.000	0.000	0.000
278	A	424	TYR	0	-0.108	-0.075	62.619	0.058	0.058	0.000	0.000	0.000	0.000
279	A	425	ASN	0	0.069	0.055	63.308	0.082	0.082	0.000	0.000	0.000	0.000
280	A	426	PRO	0	-0.017	0.005	66.511	-0.059	-0.059	0.000	0.000	0.000	0.000
281	A	427	PHE	0	0.004	-0.015	66.853	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	428	SER	0	0.061	0.055	71.637	-0.047	-0.047	0.000	0.000	0.000	0.000
283	A	429	GLU	-1	-0.788	-0.875	75.173	4.012	4.012	0.000	0.000	0.000	0.000
284	A	430	ARG	1	0.933	0.978	77.606	-4.030	-4.030	0.000	0.000	0.000	0.000
285	A	431	THR	0	0.011	-0.002	71.618	0.012	0.012	0.000	0.000	0.000	0.000
286	A	432	ILE	0	-0.009	-0.004	72.165	0.018	0.018	0.000	0.000	0.000	0.000
287	A	433	GLN	0	0.020	0.016	74.122	-0.032	-0.032	0.000	0.000	0.000	0.000
288	A	434	ASN	0	0.004	-0.014	77.029	-0.029	-0.029	0.000	0.000	0.000	0.000
289	A	435	MET	0	0.038	0.036	69.690	0.006	0.006	0.000	0.000	0.000	0.000
290	A	436	GLN	0	-0.012	-0.003	73.387	0.014	0.014	0.000	0.000	0.000	0.000
291	A	437	ARG	1	0.856	0.928	74.624	-4.010	-4.010	0.000	0.000	0.000	0.000
292	A	438	LEU	0	0.016	0.022	73.751	-0.022	-0.022	0.000	0.000	0.000	0.000
293	A	439	MET	0	-0.042	-0.002	68.321	0.034	0.034	0.000	0.000	0.000	0.000
294	A	440	SER	0	-0.080	-0.045	73.224	0.003	0.003	0.000	0.000	0.000	0.000
295	A	441	SER	0	-0.065	-0.037	76.167	-0.022	-0.022	0.000	0.000	0.000	0.000
296	A	442	VAL	0	-0.016	-0.027	75.380	0.049	0.049	0.000	0.000	0.000	0.000
297	A	443	ASP	-1	-0.911	-0.930	75.558	4.177	4.177	0.000	0.000	0.000	0.000
298	A	444	TYR	0	0.006	0.005	69.125	0.026	0.026	0.000	0.000	0.000	0.000
299	A	445	GLN	0	-0.047	-0.045	69.829	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	446	GLY	0	0.017	0.026	68.548	0.056	0.056	0.000	0.000	0.000	0.000
301	A	447	PRO	0	-0.001	0.012	64.512	0.027	0.027	0.000	0.000	0.000	0.000
302	A	448	ARG	1	0.853	0.917	64.940	-4.789	-4.789	0.000	0.000	0.000	0.000
303	A	449	VAL	0	0.043	0.012	64.679	0.096	0.096	0.000	0.000	0.000	0.000
304	A	450	LEU	0	-0.028	-0.025	62.353	-0.048	-0.048	0.000	0.000	0.000	0.000
305	A	451	PHE	0	0.065	0.029	65.064	0.049	0.049	0.000	0.000	0.000	0.000
306	A	452	ALA	0	-0.007	-0.010	66.515	0.018	0.018	0.000	0.000	0.000	0.000
307	A	453	MET	0	-0.052	-0.005	60.363	0.065	0.065	0.000	0.000	0.000	0.000
308	A	454	GLY	0	-0.004	-0.022	64.646	0.066	0.066	0.000	0.000	0.000	0.000
309	A	455	ASP	-1	-0.919	-0.948	67.832	4.554	4.554	0.000	0.000	0.000	0.000
310	A	456	PHE	0	-0.029	-0.022	70.755	-0.015	-0.015	0.000	0.000	0.000	0.000
311	A	457	SER	0	-0.033	-0.032	73.880	-0.055	-0.055	0.000	0.000	0.000	0.000
312	A	458	ILE	0	0.012	0.021	76.155	0.004	0.004	0.000	0.000	0.000	0.000
313	A	459	VAL	0	-0.016	-0.005	78.110	-0.056	-0.056	0.000	0.000	0.000	0.000
314	A	460	ARG	1	0.844	0.911	80.404	-3.894	-3.894	0.000	0.000	0.000	0.000
315	A	461	VAL	0	-0.020	-0.016	81.104	-0.046	-0.046	0.000	0.000	0.000	0.000
316	A	462	THR	0	0.020	0.016	83.258	0.026	0.026	0.000	0.000	0.000	0.000
317	A	463	ARG	1	0.803	0.879	79.442	-4.034	-4.034	0.000	0.000	0.000	0.000
318	A	464	PRO	0	0.028	-0.002	84.449	-0.022	-0.022	0.000	0.000	0.000	0.000
319	A	465	LEU	0	0.058	0.027	85.950	0.049	0.049	0.000	0.000	0.000	0.000
320	A	466	HIS	0	-0.074	-0.048	86.040	0.057	0.057	0.000	0.000	0.000	0.000
321	A	467	GLN	0	-0.047	-0.025	80.995	0.019	0.019	0.000	0.000	0.000	0.000
322	A	468	ALA	0	-0.029	-0.008	82.299	0.054	0.054	0.000	0.000	0.000	0.000
323	A	469	VAL	0	0.055	0.028	83.561	0.030	0.030	0.000	0.000	0.000	0.000
324	A	470	GLN	0	0.006	0.000	81.017	0.001	0.001	0.000	0.000	0.000	0.000
325	A	471	GLY	0	-0.063	-0.013	79.014	0.055	0.055	0.000	0.000	0.000	0.000
326	A	472	TRP	0	-0.021	-0.013	79.143	0.056	0.056	0.000	0.000	0.000	0.000
327	A	473	LEU	0	0.018	0.021	80.873	0.042	0.042	0.000	0.000	0.000	0.000
328	A	474	THR	0	-0.024	-0.033	76.002	0.013	0.013	0.000	0.000	0.000	0.000
329	A	475	SER	0	-0.099	-0.065	79.169	0.046	0.046	0.000	0.000	0.000	0.000
330	A	476	LEU	0	-0.006	0.009	77.627	-0.022	-0.022	0.000	0.000	0.000	0.000
331	A	477	GLU	-1	-0.813	-0.900	81.881	3.841	3.841	0.000	0.000	0.000	0.000
332	A	478	GLU	-1	-0.898	-0.959	85.052	3.711	3.711	0.000	0.000	0.000	0.000
333	A	479	GLU	-1	-1.002	-1.003	87.409	3.499	3.499	0.000	0.000	0.000	0.000
334	A	480	ASP	-1	-0.750	-0.871	87.427	3.655	3.655	0.000	0.000	0.000	0.000
335	A	481	VAL	0	-0.011	-0.009	85.229	-0.026	-0.026	0.000	0.000	0.000	0.000
336	A	482	ASN	0	-0.102	-0.077	88.527	-0.037	-0.037	0.000	0.000	0.000	0.000
337	A	483	GLN	0	0.007	0.015	91.838	-0.069	-0.069	0.000	0.000	0.000	0.000
338	A	484	TRP	0	-0.005	-0.012	89.042	-0.043	-0.043	0.000	0.000	0.000	0.000
339	A	485	ARG	1	0.844	0.925	86.688	-3.671	-3.671	0.000	0.000	0.000	0.000
340	A	486	ALA	0	-0.040	-0.015	92.790	-0.028	-0.028	0.000	0.000	0.000	0.000
341	A	487	PHE	0	-0.004	-0.007	93.445	-0.034	-0.034	0.000	0.000	0.000	0.000
342	A	488	GLU	-1	-0.816	-0.906	90.197	3.619	3.619	0.000	0.000	0.000	0.000
343	A	489	ALA	0	-0.058	-0.020	94.341	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	490	GLU	-1	-0.839	-0.876	97.647	3.262	3.262	0.000	0.000	0.000	0.000
345	A	491	ALA	0	0.013	-0.011	98.020	0.030	0.030	0.000	0.000	0.000	0.000
346	A	492	ASN	0	-0.022	-0.029	96.935	0.010	0.010	0.000	0.000	0.000	0.000
347	A	493	ALA	0	0.106	0.079	94.055	0.027	0.027	0.000	0.000	0.000	0.000
348	A	494	ALA	0	-0.016	-0.026	91.447	0.044	0.044	0.000	0.000	0.000	0.000
349	A	495	ALA	0	-0.001	0.002	90.700	0.041	0.041	0.000	0.000	0.000	0.000
350	A	496	PHE	0	0.066	0.022	90.086	0.036	0.036	0.000	0.000	0.000	0.000
351	A	497	SER	0	-0.030	-0.008	87.596	0.051	0.051	0.000	0.000	0.000	0.000
352	A	498	GLY	0	-0.004	-0.002	86.363	0.051	0.051	0.000	0.000	0.000	0.000
353	A	499	PHE	0	0.004	0.000	86.084	0.043	0.043	0.000	0.000	0.000	0.000
354	A	500	LEU	0	0.022	0.011	84.802	0.038	0.038	0.000	0.000	0.000	0.000
355	A	501	ASP	-1	-0.806	-0.872	81.850	4.001	4.001	0.000	0.000	0.000	0.000
356	A	502	TYR	0	-0.073	-0.070	81.146	0.043	0.043	0.000	0.000	0.000	0.000
357	A	503	LEU	0	0.002	0.033	82.577	0.020	0.020	0.000	0.000	0.000	0.000
358	A	504	GLY	0	-0.005	0.009	79.820	0.035	0.035	0.000	0.000	0.000	0.000
359	A	505	ASP	-1	-0.868	-0.918	76.619	4.305	4.305	0.000	0.000	0.000	0.000
360	A	506	THR	0	-0.002	-0.023	76.429	0.031	0.031	0.000	0.000	0.000	0.000
361	A	507	GLN	0	0.023	0.006	69.280	0.021	0.021	0.000	0.000	0.000	0.000
362	A	508	ASN	0	-0.016	-0.031	74.075	0.071	0.071	0.000	0.000	0.000	0.000
363	A	509	THR	0	-0.041	-0.015	76.148	0.005	0.005	0.000	0.000	0.000	0.000
364	A	510	ARG	1	0.860	0.931	73.253	-4.354	-4.354	0.000	0.000	0.000	0.000
365	A	511	HIS	0	-0.018	0.018	73.180	0.004	0.004	0.000	0.000	0.000	0.000
366	A	512	PRO	0	0.014	-0.003	73.139	-0.061	-0.061	0.000	0.000	0.000	0.000
367	A	513	ASP	-1	-0.780	-0.903	76.235	4.212	4.212	0.000	0.000	0.000	0.000
368	A	514	PHE	0	0.012	-0.007	78.655	-0.060	-0.060	0.000	0.000	0.000	0.000
369	A	515	LYS	1	0.856	0.929	76.668	-4.199	-4.199	0.000	0.000	0.000	0.000
370	A	516	GLU	-1	-0.902	-0.918	80.303	3.920	3.920	0.000	0.000	0.000	0.000
371	A	517	GLN	0	0.019	-0.004	81.921	-0.043	-0.043	0.000	0.000	0.000	0.000
372	A	518	VAL	0	0.022	0.022	83.712	-0.057	-0.057	0.000	0.000	0.000	0.000
373	A	519	SER	0	0.001	-0.017	82.632	-0.032	-0.032	0.000	0.000	0.000	0.000
374	A	520	ALA	0	-0.036	-0.017	85.274	-0.039	-0.039	0.000	0.000	0.000	0.000
375	A	521	TRP	0	-0.019	-0.016	88.005	-0.034	-0.034	0.000	0.000	0.000	0.000
376	A	522	LEU	0	0.010	0.005	85.939	-0.044	-0.044	0.000	0.000	0.000	0.000
377	A	523	MET	0	0.022	0.008	88.344	-0.025	-0.025	0.000	0.000	0.000	0.000
378	A	524	ARG	1	0.792	0.907	91.085	-3.375	-3.375	0.000	0.000	0.000	0.000
379	A	525	LEU	0	-0.031	-0.026	92.072	-0.047	-0.047	0.000	0.000	0.000	0.000
380	A	526	ALA	0	-0.002	0.009	92.151	-0.024	-0.024	0.000	0.000	0.000	0.000
381	A	527	GLU	-1	-0.883	-0.932	94.283	3.353	3.353	0.000	0.000	0.000	0.000
382	A	528	ASP	-1	-0.812	-0.865	97.523	3.182	3.182	0.000	0.000	0.000	0.000
383	A	529	SER	0	0.022	-0.020	99.188	0.017	0.017	0.000	0.000	0.000	0.000
384	A	530	ALA	0	-0.011	0.013	101.015	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	531	LEU	0	0.001	-0.005	97.069	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	532	ARG	1	0.822	0.884	95.525	-3.292	-3.292	0.000	0.000	0.000	0.000
387	A	533	GLU	-1	-0.925	-0.944	97.713	3.142	3.142	0.000	0.000	0.000	0.000
388	A	534	THR	0	-0.029	-0.023	99.779	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	535	VAL	0	0.002	-0.003	94.886	0.008	0.008	0.000	0.000	0.000	0.000
390	A	536	PHE	0	0.004	0.007	93.602	0.041	0.041	0.000	0.000	0.000	0.000
391	A	537	ILE	0	-0.006	-0.006	96.754	0.011	0.011	0.000	0.000	0.000	0.000
392	A	538	ILE	0	-0.021	0.003	95.161	0.002	0.002	0.000	0.000	0.000	0.000
393	A	539	ALA	0	0.012	0.005	92.700	0.021	0.021	0.000	0.000	0.000	0.000
394	A	540	MET	0	-0.050	-0.023	93.936	0.040	0.040	0.000	0.000	0.000	0.000
395	A	541	ASN	0	-0.039	-0.030	96.473	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	542	ALA	0	-0.009	-0.001	92.198	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	543	THR	0	-0.043	-0.010	91.692	0.037	0.037	0.000	0.000	0.000	0.000
398	A	544	ILE	0	-0.034	-0.013	93.258	0.003	0.003	0.000	0.000	0.000	0.000
399	A	545	SER	0	-0.023	-0.014	94.535	-0.017	-0.017	0.000	0.000	0.000	0.000
400	A	546	CYS	0	-0.118	-0.048	92.847	0.023	0.023	0.000	0.000	0.000	0.000
401	A	547	GLU	-1	-0.887	-0.938	88.774	3.564	3.564	0.000	0.000	0.000	0.000
402	A	548	ASP	-1	-0.915	-0.964	85.100	3.806	3.806	0.000	0.000	0.000	0.000
403	A	549	ARG	1	0.924	0.964	88.102	-3.467	-3.467	0.000	0.000	0.000	0.000
404	A	550	VAL	0	0.036	0.014	84.776	-0.039	-0.039	0.000	0.000	0.000	0.000
405	A	551	THR	0	-0.033	-0.036	85.846	-0.032	-0.032	0.000	0.000	0.000	0.000
406	A	552	LEU	0	0.034	0.016	88.267	-0.017	-0.017	0.000	0.000	0.000	0.000
407	A	553	ALA	0	0.001	0.003	90.903	-0.036	-0.036	0.000	0.000	0.000	0.000
408	A	554	TYR	0	-0.008	-0.023	87.631	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	555	HIS	0	-0.024	0.000	90.603	0.030	0.030	0.000	0.000	0.000	0.000
410	A	556	GLN	0	0.032	0.010	92.734	-0.052	-0.052	0.000	0.000	0.000	0.000
411	A	557	MET	0	-0.032	-0.002	92.103	-0.024	-0.024	0.000	0.000	0.000	0.000
412	A	558	GLN	0	0.001	0.008	90.449	0.018	0.018	0.000	0.000	0.000	0.000
413	A	559	GLU	-1	-0.848	-0.917	94.312	3.286	3.286	0.000	0.000	0.000	0.000
414	A	560	ALA	0	-0.003	-0.012	97.486	-0.041	-0.041	0.000	0.000	0.000	0.000
415	A	561	THR	0	-0.030	-0.021	96.284	-0.021	-0.021	0.000	0.000	0.000	0.000
416	A	562	LEU	0	0.023	0.007	98.665	-0.026	-0.026	0.000	0.000	0.000	0.000
417	A	563	VAL	0	-0.016	-0.013	100.976	-0.040	-0.040	0.000	0.000	0.000	0.000
418	A	564	HIS	0	0.030	0.006	101.729	-0.036	-0.036	0.000	0.000	0.000	0.000
419	A	565	ASP	-1	-0.866	-0.934	100.304	3.230	3.230	0.000	0.000	0.000	0.000
420	A	566	ALA	0	-0.046	-0.011	103.782	-0.026	-0.026	0.000	0.000	0.000	0.000
421	A	567	GLU	-1	-0.916	-0.954	106.772	2.970	2.970	0.000	0.000	0.000	0.000
422	A	568	ARG	1	0.793	0.864	102.101	-3.186	-3.186	0.000	0.000	0.000	0.000
423	A	569	GLY	0	-0.028	-0.017	108.161	-0.023	-0.023	0.000	0.000	0.000	0.000
424	A	570	ALA	0	-0.022	-0.009	104.386	-0.008	-0.008	0.000	0.000	0.000	0.000
425	A	571	PHE	0	-0.034	-0.021	101.863	0.002	0.002	0.000	0.000	0.000	0.000
426	A	572	ASP	-1	-0.735	-0.836	107.668	2.892	2.892	0.000	0.000	0.000	0.000
427	A	573	SER	0	-0.079	-0.043	110.787	-0.007	-0.007	0.000	0.000	0.000	0.000
428	A	574	HIS	0	-0.021	-0.010	105.341	0.018	0.018	0.000	0.000	0.000	0.000
429	A	575	LEU	0	0.027	0.001	106.769	0.026	0.026	0.000	0.000	0.000	0.000
430	A	576	ALA	0	0.026	-0.006	107.106	0.016	0.016	0.000	0.000	0.000	0.000
431	A	577	GLU	-1	-0.930	-0.958	101.256	3.232	3.232	0.000	0.000	0.000	0.000
432	A	578	LEU	0	-0.030	-0.011	102.280	0.031	0.031	0.000	0.000	0.000	0.000
433	A	579	ILE	0	0.015	0.011	102.994	0.018	0.018	0.000	0.000	0.000	0.000
434	A	580	MET	0	0.000	0.002	98.386	0.023	0.023	0.000	0.000	0.000	0.000
435	A	581	ALA	0	0.023	0.012	98.467	0.033	0.033	0.000	0.000	0.000	0.000
436	A	582	GLY	0	0.023	-0.004	98.813	0.023	0.023	0.000	0.000	0.000	0.000
437	A	583	ARG	1	0.794	0.879	98.760	-3.209	-3.209	0.000	0.000	0.000	0.000
438	A	584	GLU	-1	-0.814	-0.891	94.470	3.484	3.484	0.000	0.000	0.000	0.000
439	A	585	ILE	0	0.009	-0.005	94.849	0.038	0.038	0.000	0.000	0.000	0.000
440	A	586	PHE	0	0.029	0.021	96.360	0.016	0.016	0.000	0.000	0.000	0.000
441	A	587	ARG	1	0.802	0.864	93.216	-3.406	-3.406	0.000	0.000	0.000	0.000
442	A	588	LEU	0	-0.011	-0.008	90.106	0.039	0.039	0.000	0.000	0.000	0.000
443	A	589	GLU	-1	-0.847	-0.912	92.272	3.342	3.342	0.000	0.000	0.000	0.000
444	A	590	GLN	0	-0.031	-0.013	94.002	0.025	0.025	0.000	0.000	0.000	0.000
445	A	591	ILE	0	0.005	0.011	87.745	0.032	0.032	0.000	0.000	0.000	0.000
446	A	592	GLU	-1	-0.833	-0.913	89.191	3.582	3.582	0.000	0.000	0.000	0.000
447	A	593	SER	0	-0.051	-0.027	90.349	0.016	0.016	0.000	0.000	0.000	0.000
448	A	594	LEU	0	-0.008	-0.013	88.115	0.015	0.015	0.000	0.000	0.000	0.000
449	A	595	ALA	0	-0.018	-0.020	85.869	0.047	0.047	0.000	0.000	0.000	0.000
450	A	596	ARG	1	0.773	0.877	85.983	-3.587	-3.587	0.000	0.000	0.000	0.000
451	A	597	GLU	-1	-0.930	-0.956	87.720	3.637	3.637	0.000	0.000	0.000	0.000
452	A	598	LYS	1	0.798	0.881	79.412	-4.039	-4.039	0.000	0.000	0.000	0.000
453	A	599	VAL	0	0.018	0.006	81.891	0.052	0.052	0.000	0.000	0.000	0.000
454	A	600	LYS	1	0.828	0.926	82.646	-3.651	-3.651	0.000	0.000	0.000	0.000
455	A	601	ARG	1	0.874	0.946	79.991	-4.011	-4.011	0.000	0.000	0.000	0.000
456	A	602	LEU	0	-0.037	-0.016	77.299	0.058	0.058	0.000	0.000	0.000	0.000
457	A	603	PHE	0	-0.024	-0.015	75.176	-0.046	-0.046	0.000	0.000	0.000	0.000
458	A	604	PHE	0	-0.037	-0.051	72.159	-0.029	-0.029	0.000	0.000	0.000	0.000
459	A	605	ILE	0	-0.081	-0.025	74.174	0.004	0.004	0.000	0.000	0.000	0.000
460	A	606	ASP	-1	-0.825	-0.917	77.258	3.938	3.938	0.000	0.000	0.000	0.000
461	A	607	GLU	-1	-0.733	-0.844	80.032	3.723	3.723	0.000	0.000	0.000	0.000
462	A	608	VAL	0	0.021	-0.008	82.095	-0.032	-0.032	0.000	0.000	0.000	0.000
463	A	609	GLU	-1	-0.770	-0.868	76.108	4.286	4.286	0.000	0.000	0.000	0.000
464	A	610	VAL	0	0.014	0.015	80.380	0.012	0.012	0.000	0.000	0.000	0.000
465	A	611	PHE	0	0.004	0.009	82.037	-0.008	-0.008	0.000	0.000	0.000	0.000
466	A	612	LEU	0	0.000	-0.015	81.566	-0.014	-0.014	0.000	0.000	0.000	0.000
467	A	613	GLY	0	0.005	0.008	80.596	0.018	0.018	0.000	0.000	0.000	0.000
468	A	614	PHE	0	0.027	-0.011	81.338	0.007	0.007	0.000	0.000	0.000	0.000
469	A	615	GLN	0	-0.023	0.004	84.392	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	616	ASN	0	-0.034	-0.036	79.514	-0.051	-0.051	0.000	0.000	0.000	0.000
471	A	617	GLN	0	-0.049	-0.029	78.041	0.028	0.028	0.000	0.000	0.000	0.000
472	A	618	LEU	0	-0.005	0.006	82.244	-0.003	-0.003	0.000	0.000	0.000	0.000
473	A	619	ARG	1	0.912	0.960	81.451	-3.994	-3.994	0.000	0.000	0.000	0.000
474	A	620	GLU	-1	-0.965	-0.976	83.725	3.850	3.850	0.000	0.000	0.000	0.000
475	A	621	SER	0	-0.035	-0.041	86.815	-0.060	-0.060	0.000	0.000	0.000	0.000
476	A	622	LEU	0	0.018	-0.007	88.499	-0.052	-0.052	0.000	0.000	0.000	0.000
477	A	623	SER	0	-0.033	-0.013	90.519	-0.047	-0.047	0.000	0.000	0.000	0.000
478	A	624	LEU	0	-0.038	-0.012	88.858	-0.039	-0.039	0.000	0.000	0.000	0.000
479	A	625	THR	0	-0.018	-0.008	89.519	0.036	0.036	0.000	0.000	0.000	0.000
480	A	626	THR	0	-0.045	-0.040	90.584	0.021	0.021	0.000	0.000	0.000	0.000
481	A	627	MET	0	-0.035	-0.017	91.782	0.020	0.020	0.000	0.000	0.000	0.000
482	A	628	THR	0	-0.023	-0.023	86.101	0.033	0.033	0.000	0.000	0.000	0.000
483	A	629	ARG	1	0.889	0.952	83.809	-3.840	-3.840	0.000	0.000	0.000	0.000
484	A	630	ASP	-1	-0.895	-0.953	80.611	4.086	4.086	0.000	0.000	0.000	0.000
485	A	631	MET	0	-0.020	0.015	79.410	0.040	0.040	0.000	0.000	0.000	0.000
486	A	632	ARG	1	0.874	0.951	72.726	-4.314	-4.314	0.000	0.000	0.000	0.000
487	A	633	PHE	0	0.018	-0.009	75.065	0.008	0.008	0.000	0.000	0.000	0.000
488	A	634	TYR	0	-0.017	-0.014	69.983	0.025	0.025	0.000	0.000	0.000	0.000
489	A	635	ASN	0	0.015	0.009	70.622	0.002	0.002	0.000	0.000	0.000	0.000
490	A	636	VAL	0	0.073	0.035	72.771	-0.043	-0.043	0.000	0.000	0.000	0.000
491	A	637	SER	0	0.008	0.012	74.866	-0.034	-0.034	0.000	0.000	0.000	0.000
492	A	638	GLY	0	0.043	0.015	75.051	-0.052	-0.052	0.000	0.000	0.000	0.000
493	A	639	ILE	0	-0.106	-0.027	76.295	-0.029	-0.029	0.000	0.000	0.000	0.000
494	A	640	THR	0	-0.056	-0.041	76.831	0.046	0.046	0.000	0.000	0.000	0.000
495	A	641	GLU	-1	-0.840	-0.934	77.490	4.164	4.164	0.000	0.000	0.000	0.000
496	A	642	SER	0	-0.002	-0.011	79.325	-0.053	-0.053	0.000	0.000	0.000	0.000
497	A	643	ASP	-1	-0.829	-0.890	81.253	3.990	3.990	0.000	0.000	0.000	0.000
498	A	644	LEU	0	0.025	0.006	80.230	-0.064	-0.064	0.000	0.000	0.000	0.000
499	A	645	ASP	-1	-0.875	-0.930	83.754	3.868	3.868	0.000	0.000	0.000	0.000
500	A	646	GLU	-1	-0.957	-0.965	85.605	3.642	3.642	0.000	0.000	0.000	0.000
501	A	647	ALA	0	-0.016	-0.025	86.915	-0.058	-0.058	0.000	0.000	0.000	0.000
502	A	648	GLU	-1	-0.772	-0.839	87.939	3.646	3.646	0.000	0.000	0.000	0.000
503	A	649	ILE	0	-0.013	-0.018	89.750	-0.060	-0.060	0.000	0.000	0.000	0.000
504	A	650	ARG	1	0.862	0.918	90.932	-3.625	-3.625	0.000	0.000	0.000	0.000
505	A	651	ILE	0	0.025	0.019	90.689	-0.050	-0.050	0.000	0.000	0.000	0.000
506	A	652	LYS	1	0.811	0.905	91.141	-3.627	-3.627	0.000	0.000	0.000	0.000
507	A	653	MET	0	-0.057	-0.033	96.055	-0.039	-0.039	0.000	0.000	0.000	0.000
508	A	654	ALA	0	-0.017	0.003	97.417	-0.046	-0.046	0.000	0.000	0.000	0.000
509	A	655	GLU	-1	-0.735	-0.815	97.580	3.318	3.318	0.000	0.000	0.000	0.000
510	A	656	ASN	0	-0.045	-0.030	100.329	-0.025	-0.025	0.000	0.000	0.000	0.000
511	A	657	ARG	1	0.766	0.842	101.325	-3.222	-3.222	0.000	0.000	0.000	0.000
512	A	658	ASP	-1	-0.784	-0.858	102.081	3.158	3.158	0.000	0.000	0.000	0.000
513	A	659	PHE	0	-0.012	0.008	101.800	-0.025	-0.025	0.000	0.000	0.000	0.000
514	A	660	HIS	0	-0.040	-0.012	104.063	0.008	0.008	0.000	0.000	0.000	0.000
515	A	661	LYS	1	0.961	0.969	107.598	-3.014	-3.014	0.000	0.000	0.000	0.000
516	A	662	TRP	0	-0.064	-0.041	100.311	-0.032	-0.032	0.000	0.000	0.000	0.000
517	A	663	PHE	0	0.018	-0.009	104.482	0.002	0.002	0.000	0.000	0.000	0.000
518	A	664	ALA	0	0.031	0.013	106.670	-0.010	-0.010	0.000	0.000	0.000	0.000
519	A	665	LEU	0	-0.041	-0.003	105.866	-0.022	-0.022	0.000	0.000	0.000	0.000
520	A	666	TRP	0	-0.007	0.004	100.791	-0.012	-0.012	0.000	0.000	0.000	0.000
521	A	667	GLY	0	0.137	0.015	105.398	-0.021	-0.021	0.000	0.000	0.000	0.000
522	A	668	PRO	0	-0.088	0.000	103.018	-0.024	-0.024	0.000	0.000	0.000	0.000
523	A	669	TRP	0	0.030	-0.001	106.081	-0.032	-0.032	0.000	0.000	0.000	0.000
524	A	670	HIS	0	-0.003	-0.008	108.207	-0.031	-0.031	0.000	0.000	0.000	0.000
525	A	671	LYS	1	0.828	0.910	107.930	-2.986	-2.986	0.000	0.000	0.000	0.000
526	A	672	VAL	0	0.008	0.005	108.636	-0.012	-0.012	0.000	0.000	0.000	0.000
527	A	673	LEU	0	0.016	0.023	111.503	-0.031	-0.031	0.000	0.000	0.000	0.000
528	A	674	GLU	-1	-0.912	-0.938	113.026	2.856	2.856	0.000	0.000	0.000	0.000
529	A	675	ARG	1	0.798	0.867	111.800	-2.934	-2.934	0.000	0.000	0.000	0.000
530	A	676	ILE	0	-0.112	-0.060	113.158	-0.016	-0.016	0.000	0.000	0.000	0.000
531	A	677	ALA	0	-0.045	-0.020	116.216	-0.018	-0.018	0.000	0.000	0.000	0.000
532	A	678	PRO	0	0.038	0.014	119.090	-0.004	-0.004	0.000	0.000	0.000	0.000
533	A	679	GLU	-1	-0.989	-0.991	120.612	2.589	2.589	0.000	0.000	0.000	0.000
534	A	680	GLU	-1	-0.838	-0.939	120.605	2.688	2.688	0.000	0.000	0.000	0.000
535	A	681	TRP	0	-0.018	0.001	113.727	0.003	0.003	0.000	0.000	0.000	0.000
536	A	682	ARG	1	0.914	0.951	120.045	-2.602	-2.602	0.000	0.000	0.000	0.000
537	A	683	GLU	-1	-0.954	-0.981	123.081	2.555	2.555	0.000	0.000	0.000	0.000
538	A	684	MET	0	-0.035	0.014	116.282	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	685	MET	0	-0.061	-0.040	120.741	0.009	0.009	0.000	0.000	0.000	0.000
540	A	686	ALA	0	-0.017	-0.006	122.010	-0.003	-0.003	0.000	0.000	0.000	0.000
541	A	687	LYS	1	0.898	0.952	123.014	-2.669	-2.669	0.000	0.000	0.000	0.000
542	A	688	ARG	1	0.871	0.934	116.071	-2.777	-2.777	0.000	0.000	0.000	0.000
543	A	689	ASP	-1	-0.942	-0.980	122.943	2.612	2.612	0.000	0.000	0.000	0.000
544	A	690	GLU	-1	-0.926	-0.952	125.350	2.522	2.522	0.000	0.000	0.000	0.000
545	A	691	CYS	0	-0.094	-0.027	124.615	-0.019	-0.019	0.000	0.000	0.000	0.000
546	A	692	ILE	0	-0.018	-0.018	121.932	0.027	0.027	0.000	0.000	0.000	0.000
547	A	693	GLU	-1	-0.976	-0.978	125.585	2.483	2.483	0.000	0.000	0.000	0.000
548	A	694	THR	0	-0.102	-0.077	128.948	-0.015	-0.015	0.000	0.000	0.000	0.000
549	A	695	ASP	-1	-0.837	-0.892	126.370	2.573	2.573	0.000	0.000	0.000	0.000
550	A	696	GLU	-1	-0.920	-0.971	128.516	2.522	2.522	0.000	0.000	0.000	0.000
551	A	697	TYR	0	-0.087	-0.049	118.160	-0.002	-0.002	0.000	0.000	0.000	0.000
552	A	698	GLN	0	0.069	0.032	123.945	0.024	0.024	0.000	0.000	0.000	0.000
553	A	699	SER	0	0.008	-0.004	125.196	0.003	0.003	0.000	0.000	0.000	0.000
554	A	700	ARG	1	0.907	0.961	123.980	-2.625	-2.625	0.000	0.000	0.000	0.000
555	A	701	VAL	0	0.056	0.036	119.950	0.008	0.008	0.000	0.000	0.000	0.000
556	A	702	ASN	0	-0.033	-0.022	122.723	0.025	0.025	0.000	0.000	0.000	0.000
557	A	703	ALA	0	-0.029	-0.015	124.465	-0.001	-0.001	0.000	0.000	0.000	0.000
558	A	704	GLU	-1	-0.917	-0.954	119.314	2.751	2.751	0.000	0.000	0.000	0.000
559	A	705	LEU	0	0.029	-0.003	117.976	0.019	0.019	0.000	0.000	0.000	0.000
560	A	706	GLU	-1	-0.917	-0.953	120.864	2.617	2.617	0.000	0.000	0.000	0.000
561	A	707	ASP	-1	-0.926	-0.945	123.368	2.608	2.608	0.000	0.000	0.000	0.000
562	A	708	LEU	0	-0.085	-0.026	116.772	0.015	0.015	0.000	0.000	0.000	0.000
563	A	709	ARG	1	0.716	0.855	118.467	-2.658	-2.658	0.000	0.000	0.000	0.000
564	A	729	ALA	0	0.009	-0.012	117.090	-0.007	-0.007	0.000	0.000	0.000	0.000
565	A	730	ILE	0	0.060	0.022	115.810	0.020	0.020	0.000	0.000	0.000	0.000
566	A	731	GLY	0	0.027	0.017	117.625	0.005	0.005	0.000	0.000	0.000	0.000
567	A	732	ILE	0	0.022	0.007	114.783	-0.006	-0.006	0.000	0.000	0.000	0.000
568	A	733	LYS	1	0.865	0.936	112.505	-2.852	-2.852	0.000	0.000	0.000	0.000
569	A	734	ILE	0	-0.032	-0.004	115.097	0.012	0.012	0.000	0.000	0.000	0.000
570	A	735	MET	0	0.020	0.005	117.545	0.006	0.006	0.000	0.000	0.000	0.000
571	A	736	GLU	-1	-0.923	-0.971	110.891	2.950	2.950	0.000	0.000	0.000	0.000
572	A	737	GLU	-1	-0.858	-0.942	114.318	2.861	2.861	0.000	0.000	0.000	0.000
573	A	738	ILE	0	0.031	0.023	115.666	0.003	0.003	0.000	0.000	0.000	0.000
574	A	739	ASN	0	0.022	0.008	115.195	-0.018	-0.018	0.000	0.000	0.000	0.000
575	A	740	GLN	0	0.025	0.022	111.098	0.018	0.018	0.000	0.000	0.000	0.000
576	A	741	THR	0	0.001	0.005	113.931	0.009	0.009	0.000	0.000	0.000	0.000
577	A	742	LEU	0	0.018	0.018	116.789	-0.007	-0.007	0.000	0.000	0.000	0.000
578	A	743	PHE	0	0.005	-0.026	113.000	-0.009	-0.009	0.000	0.000	0.000	0.000
579	A	744	THR	0	-0.025	-0.023	113.422	0.022	0.022	0.000	0.000	0.000	0.000
580	A	745	GLU	-1	-0.831	-0.903	114.821	2.689	2.689	0.000	0.000	0.000	0.000
581	A	746	ILE	0	-0.022	-0.021	116.812	-0.008	-0.008	0.000	0.000	0.000	0.000
582	A	747	MET	0	-0.024	0.009	110.496	0.005	0.005	0.000	0.000	0.000	0.000
583	A	748	GLU	-1	-0.871	-0.940	114.633	2.853	2.853	0.000	0.000	0.000	0.000
584	A	749	ASN	0	-0.014	0.002	116.276	-0.018	-0.018	0.000	0.000	0.000	0.000
585	A	750	ILE	0	-0.008	-0.009	114.717	-0.009	-0.009	0.000	0.000	0.000	0.000
586	A	751	LEU	0	-0.019	-0.022	111.136	0.009	0.009	0.000	0.000	0.000	0.000
587	A	752	LEU	0	-0.015	0.001	114.911	0.005	0.005	0.000	0.000	0.000	0.000
588	A	753	LYS	1	0.848	0.945	117.848	-2.738	-2.738	0.000	0.000	0.000	0.000
589	A	754	LYS	1	0.896	0.953	113.929	-2.856	-2.856	0.000	0.000	0.000	0.000
590	A	755	GLU	-1	-0.880	-0.937	111.515	2.901	2.901	0.000	0.000	0.000	0.000
591	A	756	VAL	0	0.030	-0.006	109.942	0.026	0.026	0.000	0.000	0.000	0.000
592	A	757	SER	0	0.029	0.012	110.213	0.016	0.016	0.000	0.000	0.000	0.000
593	A	758	SER	0	-0.070	-0.032	109.219	0.002	0.002	0.000	0.000	0.000	0.000
594	A	759	LEU	0	-0.011	0.007	105.509	0.022	0.022	0.000	0.000	0.000	0.000
595	A	760	MET	0	-0.022	0.019	105.685	0.033	0.033	0.000	0.000	0.000	0.000
596	A	761	SER	0	0.003	0.010	106.588	-0.015	-0.015	0.000	0.000	0.000	0.000
597	A	762	ALA	0	0.016	-0.008	103.815	0.023	0.023	0.000	0.000	0.000	0.000
598	A	763	TYR	0	-0.030	0.008	97.291	0.033	0.033	0.000	0.000	0.000	0.000
599	A	764	TRP	0	-0.023	-0.014	93.295	0.031	0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:147:GLU)