FMO DATABASE

FMODB ID: 2J7YR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-11724196.194284
FMO2-HF: Nuclear repulsion	11482969.767574
FMO2-HF: Total energy	-241226.426709
FMO2-MP2: Total energy	-241927.496185

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.
151.622	155	0.727	-1.491	-2.614	0.005

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 : -0.931 / 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	0.034	0.009	3.873	-5.766	-4.216	0.005	-0.602	-0.953	0.003
4	A	150	TRP	0	-0.021	-0.006	2.465	-5.838	-4.719	0.721	-0.564	-1.275	0.001
5	A	151	SER	0	0.001	-0.020	3.813	-5.236	-4.527	0.001	-0.325	-0.386	0.001
6	A	152	GLU	-1	-0.874	-0.956	5.787	28.399	28.399	0.000	0.000	0.000	0.000
7	A	153	TRP	0	-0.010	-0.006	7.845	-2.483	-2.483	0.000	0.000	0.000	0.000
8	A	154	VAL	0	-0.029	-0.006	7.620	-2.041	-2.041	0.000	0.000	0.000	0.000
9	A	155	LYS	1	0.794	0.882	9.747	-21.964	-21.964	0.000	0.000	0.000	0.000
10	A	156	GLU	-1	-0.793	-0.890	12.325	17.116	17.116	0.000	0.000	0.000	0.000
11	A	157	ALA	0	-0.047	-0.015	12.938	-1.078	-1.078	0.000	0.000	0.000	0.000
12	A	158	PRO	0	-0.078	-0.049	14.005	-0.801	-0.801	0.000	0.000	0.000	0.000
13	A	159	ALA	0	-0.028	0.003	17.167	-0.749	-0.749	0.000	0.000	0.000	0.000
14	A	160	LYN	0	-0.044	0.015	19.259	-0.688	-0.688	0.000	0.000	0.000	0.000
15	A	161	GLU	-1	-0.953	-0.986	21.609	11.097	11.097	0.000	0.000	0.000	0.000
16	A	162	ALA	0	0.055	0.040	22.508	-0.077	-0.077	0.000	0.000	0.000	0.000
17	A	163	ALA	0	0.015	-0.009	20.896	0.636	0.636	0.000	0.000	0.000	0.000
18	A	164	ASN	0	-0.038	-0.023	20.522	0.263	0.263	0.000	0.000	0.000	0.000
19	A	165	ARG	1	0.838	0.922	12.693	-19.010	-19.010	0.000	0.000	0.000	0.000
20	A	166	GLU	-1	-0.852	-0.933	15.568	16.655	16.655	0.000	0.000	0.000	0.000
21	A	167	GLU	-1	-0.861	-0.922	16.315	14.188	14.188	0.000	0.000	0.000	0.000
22	A	168	ALA	0	-0.017	-0.004	15.103	0.088	0.088	0.000	0.000	0.000	0.000
23	A	169	VAL	0	-0.002	-0.005	11.345	0.823	0.823	0.000	0.000	0.000	0.000
24	A	170	GLN	0	-0.031	-0.011	12.755	0.821	0.821	0.000	0.000	0.000	0.000
25	A	171	ARG	1	0.909	0.926	14.981	-13.545	-13.545	0.000	0.000	0.000	0.000
26	A	172	MET	0	0.021	0.030	9.552	-0.400	-0.400	0.000	0.000	0.000	0.000
27	A	173	ARG	1	0.866	0.932	10.268	-19.014	-19.014	0.000	0.000	0.000	0.000
28	A	174	ASP	-1	-0.865	-0.920	11.960	16.817	16.817	0.000	0.000	0.000	0.000
29	A	175	CYS	0	-0.066	-0.029	13.788	-0.493	-0.493	0.000	0.000	0.000	0.000
30	A	176	LEU	0	0.056	0.044	8.406	-0.356	-0.356	0.000	0.000	0.000	0.000
31	A	177	LYS	1	0.911	0.952	10.611	-23.890	-23.890	0.000	0.000	0.000	0.000
32	A	178	ASN	0	-0.082	-0.043	14.959	-1.322	-1.322	0.000	0.000	0.000	0.000
33	A	179	ASN	0	-0.007	0.004	16.706	0.014	0.014	0.000	0.000	0.000	0.000
34	A	180	LYS	1	0.930	0.961	17.520	-14.258	-14.258	0.000	0.000	0.000	0.000
35	A	181	THR	0	0.021	0.022	17.042	-0.564	-0.564	0.000	0.000	0.000	0.000
36	A	182	GLU	-1	-0.790	-0.876	17.726	13.778	13.778	0.000	0.000	0.000	0.000
37	A	183	LEU	0	-0.015	-0.017	12.887	0.193	0.193	0.000	0.000	0.000	0.000
38	A	184	ARG	1	0.863	0.912	16.815	-12.758	-12.758	0.000	0.000	0.000	0.000
39	A	185	LEU	0	-0.056	-0.033	15.140	-0.098	-0.098	0.000	0.000	0.000	0.000
40	A	186	LYS	1	0.907	0.952	19.891	-10.866	-10.866	0.000	0.000	0.000	0.000
41	A	187	ILE	0	-0.039	-0.012	23.099	-0.070	-0.070	0.000	0.000	0.000	0.000
42	A	188	LEU	0	0.006	0.017	19.521	-0.156	-0.156	0.000	0.000	0.000	0.000
43	A	189	GLY	0	0.035	0.026	23.510	-0.170	-0.170	0.000	0.000	0.000	0.000
44	A	190	LEU	0	-0.019	-0.018	16.922	0.265	0.265	0.000	0.000	0.000	0.000
45	A	191	THR	0	0.011	-0.029	20.788	-0.265	-0.265	0.000	0.000	0.000	0.000
46	A	192	THR	0	-0.016	-0.006	16.517	0.607	0.607	0.000	0.000	0.000	0.000
47	A	193	ILE	0	0.033	0.025	13.542	0.090	0.090	0.000	0.000	0.000	0.000
48	A	194	PRO	0	-0.007	-0.015	8.606	-0.446	-0.446	0.000	0.000	0.000	0.000
49	A	195	ALA	0	0.045	0.038	9.600	-1.268	-1.268	0.000	0.000	0.000	0.000
50	A	196	TYR	0	-0.014	0.002	5.470	1.280	1.280	0.000	0.000	0.000	0.000
51	A	197	ILE	0	0.038	0.011	7.526	-1.657	-1.657	0.000	0.000	0.000	0.000
52	A	198	PRO	0	-0.003	-0.006	7.501	2.609	2.609	0.000	0.000	0.000	0.000
53	A	199	GLU	-1	-0.906	-0.958	8.438	26.808	26.808	0.000	0.000	0.000	0.000
54	A	200	GLN	0	-0.093	-0.063	10.389	-0.720	-0.720	0.000	0.000	0.000	0.000
55	A	201	ILE	0	-0.078	-0.025	12.386	-1.714	-1.714	0.000	0.000	0.000	0.000
56	A	202	THR	0	0.038	0.014	14.211	0.426	0.426	0.000	0.000	0.000	0.000
57	A	203	THR	0	-0.028	-0.004	17.154	-0.563	-0.563	0.000	0.000	0.000	0.000
58	A	204	LEU	0	-0.031	-0.015	14.273	0.791	0.791	0.000	0.000	0.000	0.000
59	A	205	ILE	0	-0.004	0.006	17.727	-0.673	-0.673	0.000	0.000	0.000	0.000
60	A	206	LEU	0	-0.010	-0.006	16.798	0.385	0.385	0.000	0.000	0.000	0.000
61	A	207	ASP	-1	-0.756	-0.888	21.010	10.647	10.647	0.000	0.000	0.000	0.000
62	A	208	ASN	0	-0.065	-0.052	24.715	-0.103	-0.103	0.000	0.000	0.000	0.000
63	A	209	ASN	0	0.024	0.016	21.717	0.038	0.038	0.000	0.000	0.000	0.000
64	A	210	GLU	-1	-0.873	-0.939	24.442	11.559	11.559	0.000	0.000	0.000	0.000
65	A	211	LEU	0	-0.005	-0.004	18.402	0.258	0.258	0.000	0.000	0.000	0.000
66	A	212	LYS	1	0.901	0.953	22.620	-11.992	-11.992	0.000	0.000	0.000	0.000
67	A	213	SER	0	-0.026	-0.008	20.924	-0.524	-0.524	0.000	0.000	0.000	0.000
68	A	214	LEU	0	0.035	0.035	19.043	0.348	0.348	0.000	0.000	0.000	0.000
69	A	215	PRO	0	-0.053	-0.020	14.625	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	216	GLU	-1	-0.822	-0.908	16.057	16.910	16.910	0.000	0.000	0.000	0.000
71	A	217	ASN	0	-0.048	-0.026	12.821	0.971	0.971	0.000	0.000	0.000	0.000
72	A	218	LEU	0	0.004	0.014	12.142	1.894	1.894	0.000	0.000	0.000	0.000
73	A	219	GLN	0	-0.009	-0.009	9.082	2.093	2.093	0.000	0.000	0.000	0.000
74	A	220	GLY	0	0.003	-0.013	9.611	2.209	2.209	0.000	0.000	0.000	0.000
75	A	221	ASN	0	-0.030	-0.017	10.914	-2.041	-2.041	0.000	0.000	0.000	0.000
76	A	222	ILE	0	0.011	0.016	13.498	-0.979	-0.979	0.000	0.000	0.000	0.000
77	A	223	LYS	1	0.906	0.966	16.021	-15.762	-15.762	0.000	0.000	0.000	0.000
78	A	224	THR	0	0.011	0.030	19.753	-0.409	-0.409	0.000	0.000	0.000	0.000
79	A	225	LEU	0	0.016	-0.002	17.674	0.864	0.864	0.000	0.000	0.000	0.000
80	A	226	TYR	0	-0.026	-0.024	20.718	-0.351	-0.351	0.000	0.000	0.000	0.000
81	A	227	ALA	0	0.028	0.006	21.585	0.500	0.500	0.000	0.000	0.000	0.000
82	A	228	ASN	0	0.023	0.013	23.293	-0.241	-0.241	0.000	0.000	0.000	0.000
83	A	229	SER	0	-0.024	-0.010	26.419	0.151	0.151	0.000	0.000	0.000	0.000
84	A	230	ASN	0	-0.069	-0.040	24.743	0.110	0.110	0.000	0.000	0.000	0.000
85	A	231	GLN	0	-0.007	-0.003	27.225	-0.467	-0.467	0.000	0.000	0.000	0.000
86	A	232	LEU	0	0.011	0.023	22.445	0.019	0.019	0.000	0.000	0.000	0.000
87	A	233	THR	0	-0.004	-0.018	25.978	-0.247	-0.247	0.000	0.000	0.000	0.000
88	A	234	SER	0	-0.019	-0.017	25.476	-0.367	-0.367	0.000	0.000	0.000	0.000
89	A	235	ILE	0	0.023	0.013	22.395	0.449	0.449	0.000	0.000	0.000	0.000
90	A	236	PRO	0	0.006	0.008	18.569	-0.522	-0.522	0.000	0.000	0.000	0.000
91	A	237	ALA	0	0.058	0.019	21.637	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	238	THR	0	-0.092	-0.066	16.766	0.130	0.130	0.000	0.000	0.000	0.000
93	A	239	LEU	0	0.015	0.001	16.820	0.743	0.743	0.000	0.000	0.000	0.000
94	A	240	PRO	0	0.003	-0.004	14.048	-0.178	-0.178	0.000	0.000	0.000	0.000
95	A	241	ASP	-1	-0.789	-0.876	16.608	14.401	14.401	0.000	0.000	0.000	0.000
96	A	242	THR	0	-0.075	-0.049	15.946	-0.276	-0.276	0.000	0.000	0.000	0.000
97	A	243	ILE	0	-0.062	-0.026	17.625	-0.381	-0.381	0.000	0.000	0.000	0.000
98	A	244	GLN	0	0.008	0.006	20.590	0.103	0.103	0.000	0.000	0.000	0.000
99	A	245	GLU	-1	-0.872	-0.931	23.310	11.054	11.054	0.000	0.000	0.000	0.000
100	A	246	MET	0	-0.042	-0.026	21.248	0.678	0.678	0.000	0.000	0.000	0.000
101	A	247	GLU	-1	-0.859	-0.910	24.618	10.573	10.573	0.000	0.000	0.000	0.000
102	A	248	LEU	0	-0.037	-0.030	23.903	0.525	0.525	0.000	0.000	0.000	0.000
103	A	249	SER	0	0.034	0.008	27.226	-0.415	-0.415	0.000	0.000	0.000	0.000
104	A	250	ILE	0	-0.086	-0.043	29.662	0.248	0.248	0.000	0.000	0.000	0.000
105	A	251	ASN	0	-0.006	0.013	26.279	0.105	0.105	0.000	0.000	0.000	0.000
106	A	252	ARG	1	0.861	0.908	29.393	-9.582	-9.582	0.000	0.000	0.000	0.000
107	A	253	ILE	0	0.012	0.018	27.378	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	254	THR	0	0.003	-0.028	30.423	-0.247	-0.247	0.000	0.000	0.000	0.000
109	A	255	GLU	-1	-0.919	-0.940	30.943	9.285	9.285	0.000	0.000	0.000	0.000
110	A	256	LEU	0	0.004	-0.008	28.735	0.328	0.328	0.000	0.000	0.000	0.000
111	A	257	PRO	0	-0.008	0.000	25.166	-0.287	-0.287	0.000	0.000	0.000	0.000
112	A	258	GLU	-1	-0.906	-0.956	26.892	11.470	11.470	0.000	0.000	0.000	0.000
113	A	259	ARG	1	0.868	0.913	25.564	-10.448	-10.448	0.000	0.000	0.000	0.000
114	A	260	LEU	0	0.073	0.046	23.829	0.507	0.507	0.000	0.000	0.000	0.000
115	A	261	PRO	0	-0.055	-0.015	20.417	-0.331	-0.331	0.000	0.000	0.000	0.000
116	A	262	SER	0	-0.007	-0.039	22.850	-0.559	-0.559	0.000	0.000	0.000	0.000
117	A	263	ALA	0	-0.007	-0.001	22.836	-0.529	-0.529	0.000	0.000	0.000	0.000
118	A	264	LEU	0	-0.027	-0.007	24.261	-0.143	-0.143	0.000	0.000	0.000	0.000
119	A	265	GLN	0	0.011	0.003	25.897	-0.615	-0.615	0.000	0.000	0.000	0.000
120	A	266	SER	0	-0.041	-0.006	27.818	-0.539	-0.539	0.000	0.000	0.000	0.000
121	A	267	LEU	0	0.036	0.008	26.961	0.501	0.501	0.000	0.000	0.000	0.000
122	A	268	ASP	-1	-0.797	-0.878	28.837	9.247	9.247	0.000	0.000	0.000	0.000
123	A	269	LEU	0	0.010	-0.003	28.691	0.414	0.414	0.000	0.000	0.000	0.000
124	A	270	PHE	0	0.008	0.015	31.424	-0.276	-0.276	0.000	0.000	0.000	0.000
125	A	271	HIS	0	-0.054	-0.015	33.015	0.093	0.093	0.000	0.000	0.000	0.000
126	A	272	ASN	0	-0.027	-0.001	30.443	0.485	0.485	0.000	0.000	0.000	0.000
127	A	273	LYS	1	0.798	0.880	33.889	-8.632	-8.632	0.000	0.000	0.000	0.000
128	A	274	ILE	0	0.025	0.026	31.480	-0.108	-0.108	0.000	0.000	0.000	0.000
129	A	275	SER	0	-0.022	-0.016	35.261	-0.335	-0.335	0.000	0.000	0.000	0.000
130	A	276	CYS	0	-0.051	-0.036	36.551	-0.315	-0.315	0.000	0.000	0.000	0.000
131	A	277	LEU	0	0.011	0.012	34.396	0.262	0.262	0.000	0.000	0.000	0.000
132	A	278	PRO	0	-0.009	-0.006	31.295	-0.254	-0.254	0.000	0.000	0.000	0.000
133	A	279	GLU	-1	-0.833	-0.930	34.512	8.031	8.031	0.000	0.000	0.000	0.000
134	A	280	ASN	0	-0.072	-0.037	33.435	-0.105	-0.105	0.000	0.000	0.000	0.000
135	A	281	LEU	0	0.010	0.015	30.050	0.373	0.373	0.000	0.000	0.000	0.000
136	A	282	PRO	0	0.001	0.001	27.006	-0.268	-0.268	0.000	0.000	0.000	0.000
137	A	283	GLU	-1	-0.906	-0.978	29.803	9.370	9.370	0.000	0.000	0.000	0.000
138	A	284	GLU	-1	-0.885	-0.928	27.681	10.587	10.587	0.000	0.000	0.000	0.000
139	A	285	LEU	0	-0.064	-0.014	29.678	-0.067	-0.067	0.000	0.000	0.000	0.000
140	A	286	ARG	1	0.905	0.935	31.709	-9.727	-9.727	0.000	0.000	0.000	0.000
141	A	287	TYR	0	-0.036	-0.008	31.686	-0.411	-0.411	0.000	0.000	0.000	0.000
142	A	288	LEU	0	0.015	0.005	32.340	0.341	0.341	0.000	0.000	0.000	0.000
143	A	289	SER	0	-0.030	-0.011	33.384	-0.446	-0.446	0.000	0.000	0.000	0.000
144	A	290	VAL	0	0.020	-0.008	33.723	0.293	0.293	0.000	0.000	0.000	0.000
145	A	291	TYR	0	-0.025	-0.021	36.010	-0.107	-0.107	0.000	0.000	0.000	0.000
146	A	292	ASP	-1	-0.842	-0.935	37.066	8.275	8.275	0.000	0.000	0.000	0.000
147	A	293	ASN	0	0.003	-0.013	34.642	0.353	0.353	0.000	0.000	0.000	0.000
148	A	294	SER	0	-0.002	-0.004	38.359	-0.176	-0.176	0.000	0.000	0.000	0.000
149	A	295	ILE	0	-0.014	-0.003	36.601	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	296	ARG	1	0.957	0.978	40.752	-7.535	-7.535	0.000	0.000	0.000	0.000
151	A	297	THR	0	-0.033	-0.025	42.944	-0.221	-0.221	0.000	0.000	0.000	0.000
152	A	298	LEU	0	0.003	0.016	40.101	0.180	0.180	0.000	0.000	0.000	0.000
153	A	299	PRO	0	0.003	0.011	37.636	-0.172	-0.172	0.000	0.000	0.000	0.000
154	A	300	ALA	0	0.012	0.005	40.838	-0.111	-0.111	0.000	0.000	0.000	0.000
155	A	301	HIS	0	-0.051	-0.010	36.748	-0.227	-0.227	0.000	0.000	0.000	0.000
156	A	302	LEU	0	0.038	0.001	37.084	0.145	0.145	0.000	0.000	0.000	0.000
157	A	303	PRO	0	0.010	0.012	33.568	-0.199	-0.199	0.000	0.000	0.000	0.000
158	A	304	SER	0	-0.056	-0.011	35.915	0.005	0.005	0.000	0.000	0.000	0.000
159	A	305	GLU	-1	-0.869	-0.956	35.564	8.165	8.165	0.000	0.000	0.000	0.000
160	A	306	ILE	0	-0.051	-0.017	35.296	0.056	0.056	0.000	0.000	0.000	0.000
161	A	307	THR	0	-0.019	-0.003	36.951	-0.220	-0.220	0.000	0.000	0.000	0.000
162	A	308	HIS	0	-0.075	-0.048	37.469	-0.071	-0.071	0.000	0.000	0.000	0.000
163	A	309	LEU	0	0.036	0.017	37.324	0.257	0.257	0.000	0.000	0.000	0.000
164	A	310	ASN	0	-0.052	-0.035	38.049	-0.215	-0.215	0.000	0.000	0.000	0.000
165	A	311	VAL	0	0.060	0.004	38.380	0.222	0.222	0.000	0.000	0.000	0.000
166	A	312	GLN	0	-0.017	0.023	40.883	-0.189	-0.189	0.000	0.000	0.000	0.000
167	A	313	SER	0	-0.053	-0.041	40.457	0.173	0.173	0.000	0.000	0.000	0.000
168	A	314	ASN	0	-0.022	-0.017	42.394	-0.170	-0.170	0.000	0.000	0.000	0.000
169	A	315	SER	0	-0.034	-0.021	43.563	0.099	0.099	0.000	0.000	0.000	0.000
170	A	316	LEU	0	0.036	0.040	42.465	-0.053	-0.053	0.000	0.000	0.000	0.000
171	A	317	THR	0	0.002	-0.005	46.423	-0.101	-0.101	0.000	0.000	0.000	0.000
172	A	318	ALA	0	0.005	-0.003	48.478	-0.160	-0.160	0.000	0.000	0.000	0.000
173	A	319	LEU	0	0.010	0.005	45.772	0.171	0.171	0.000	0.000	0.000	0.000
174	A	320	PRO	0	-0.003	0.010	44.105	-0.161	-0.161	0.000	0.000	0.000	0.000
175	A	321	GLU	-1	-0.794	-0.906	47.448	6.112	6.112	0.000	0.000	0.000	0.000
176	A	322	THR	0	-0.067	-0.040	44.810	-0.113	-0.113	0.000	0.000	0.000	0.000
177	A	323	LEU	0	0.002	0.012	43.200	0.200	0.200	0.000	0.000	0.000	0.000
178	A	324	PRO	0	0.005	-0.003	39.702	-0.079	-0.079	0.000	0.000	0.000	0.000
179	A	325	PRO	0	0.031	0.007	41.957	-0.073	-0.073	0.000	0.000	0.000	0.000
180	A	326	GLY	0	0.035	0.023	40.916	-0.134	-0.134	0.000	0.000	0.000	0.000
181	A	327	LEU	0	-0.075	-0.025	40.651	0.032	0.032	0.000	0.000	0.000	0.000
182	A	328	LYS	1	0.840	0.916	42.247	-7.578	-7.578	0.000	0.000	0.000	0.000
183	A	329	THR	0	-0.012	-0.009	41.896	-0.155	-0.155	0.000	0.000	0.000	0.000
184	A	330	LEU	0	0.017	0.013	42.135	0.196	0.196	0.000	0.000	0.000	0.000
185	A	331	GLU	-1	-0.821	-0.892	41.453	7.489	7.489	0.000	0.000	0.000	0.000
186	A	332	ALA	0	0.030	-0.004	43.016	0.194	0.194	0.000	0.000	0.000	0.000
187	A	333	GLY	0	0.017	0.007	45.506	-0.114	-0.114	0.000	0.000	0.000	0.000
188	A	334	GLU	-1	-0.839	-0.901	45.090	7.063	7.063	0.000	0.000	0.000	0.000
189	A	335	ASN	0	-0.057	-0.012	44.225	0.146	0.146	0.000	0.000	0.000	0.000
190	A	336	ALA	0	-0.022	-0.019	48.158	-0.132	-0.132	0.000	0.000	0.000	0.000
191	A	337	LEU	0	-0.006	0.023	48.924	-0.092	-0.092	0.000	0.000	0.000	0.000
192	A	338	THR	0	0.032	-0.004	52.044	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	339	SER	0	-0.048	-0.035	54.371	-0.161	-0.161	0.000	0.000	0.000	0.000
194	A	340	LEU	0	-0.002	0.000	50.796	0.125	0.125	0.000	0.000	0.000	0.000
195	A	341	PRO	0	-0.011	0.008	49.579	-0.119	-0.119	0.000	0.000	0.000	0.000
196	A	342	ALA	0	-0.007	-0.007	52.916	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	343	SER	0	-0.076	-0.026	50.285	-0.049	-0.049	0.000	0.000	0.000	0.000
198	A	344	LEU	0	0.025	-0.005	49.146	0.107	0.107	0.000	0.000	0.000	0.000
199	A	345	PRO	0	0.002	0.004	45.393	-0.083	-0.083	0.000	0.000	0.000	0.000
200	A	346	PRO	0	-0.003	-0.010	47.868	-0.062	-0.062	0.000	0.000	0.000	0.000
201	A	347	GLU	-1	-0.861	-0.914	45.690	6.866	6.866	0.000	0.000	0.000	0.000
202	A	348	LEU	0	-0.013	0.006	45.928	0.080	0.080	0.000	0.000	0.000	0.000
203	A	349	GLN	0	-0.027	-0.008	46.605	-0.065	-0.065	0.000	0.000	0.000	0.000
204	A	350	VAL	0	-0.035	-0.006	45.993	-0.129	-0.129	0.000	0.000	0.000	0.000
205	A	351	LEU	0	0.030	0.014	46.846	0.131	0.131	0.000	0.000	0.000	0.000
206	A	352	ASP	-1	-0.777	-0.877	46.447	6.609	6.609	0.000	0.000	0.000	0.000
207	A	353	VAL	0	0.013	0.000	47.785	0.118	0.118	0.000	0.000	0.000	0.000
208	A	354	SER	0	-0.023	-0.008	49.445	-0.136	-0.136	0.000	0.000	0.000	0.000
209	A	355	LYS	1	0.760	0.854	47.440	-6.542	-6.542	0.000	0.000	0.000	0.000
210	A	356	ASN	0	-0.014	0.007	48.987	0.125	0.125	0.000	0.000	0.000	0.000
211	A	357	GLN	0	-0.010	-0.012	52.898	-0.184	-0.184	0.000	0.000	0.000	0.000
212	A	358	ILE	0	-0.001	0.010	52.872	-0.094	-0.094	0.000	0.000	0.000	0.000
213	A	359	THR	0	0.025	0.006	56.972	-0.043	-0.043	0.000	0.000	0.000	0.000
214	A	360	VAL	0	0.012	0.004	59.921	-0.100	-0.100	0.000	0.000	0.000	0.000
215	A	361	LEU	0	0.020	0.010	55.863	0.104	0.104	0.000	0.000	0.000	0.000
216	A	362	PRO	0	-0.004	0.010	55.702	-0.113	-0.113	0.000	0.000	0.000	0.000
217	A	363	GLU	-1	-0.754	-0.885	58.680	5.116	5.116	0.000	0.000	0.000	0.000
218	A	364	THR	0	-0.085	-0.051	56.497	-0.056	-0.056	0.000	0.000	0.000	0.000
219	A	365	LEU	0	0.018	0.015	54.476	0.124	0.124	0.000	0.000	0.000	0.000
220	A	366	PRO	0	0.023	0.014	51.074	-0.076	-0.076	0.000	0.000	0.000	0.000
221	A	367	PRO	0	0.012	-0.008	53.881	0.003	0.003	0.000	0.000	0.000	0.000
222	A	368	THR	0	-0.011	-0.017	50.770	-0.092	-0.092	0.000	0.000	0.000	0.000
223	A	369	ILE	0	-0.033	-0.006	50.965	0.079	0.079	0.000	0.000	0.000	0.000
224	A	370	THR	0	-0.025	-0.006	50.625	-0.107	-0.107	0.000	0.000	0.000	0.000
225	A	371	THR	0	-0.032	-0.032	50.185	-0.074	-0.074	0.000	0.000	0.000	0.000
226	A	372	LEU	0	0.030	0.018	51.242	0.114	0.114	0.000	0.000	0.000	0.000
227	A	373	ASP	-1	-0.875	-0.947	51.169	5.920	5.920	0.000	0.000	0.000	0.000
228	A	374	VAL	0	0.063	0.023	52.279	0.091	0.091	0.000	0.000	0.000	0.000
229	A	375	SER	0	0.007	0.016	54.514	-0.154	-0.154	0.000	0.000	0.000	0.000
230	A	376	ARG	1	0.859	0.932	54.344	-5.555	-5.555	0.000	0.000	0.000	0.000
231	A	377	ASN	0	0.015	0.015	53.671	0.109	0.109	0.000	0.000	0.000	0.000
232	A	378	ALA	0	0.001	0.001	57.308	-0.088	-0.088	0.000	0.000	0.000	0.000
233	A	379	LEU	0	-0.020	0.003	58.432	-0.089	-0.089	0.000	0.000	0.000	0.000
234	A	380	THR	0	-0.021	-0.025	61.410	-0.081	-0.081	0.000	0.000	0.000	0.000
235	A	381	ASN	0	-0.037	-0.022	64.340	-0.096	-0.096	0.000	0.000	0.000	0.000
236	A	382	LEU	0	0.013	-0.009	60.619	0.093	0.093	0.000	0.000	0.000	0.000
237	A	383	PRO	0	0.007	0.012	59.880	-0.074	-0.074	0.000	0.000	0.000	0.000
238	A	384	GLU	-1	-0.779	-0.884	63.225	4.672	4.672	0.000	0.000	0.000	0.000
239	A	385	ASN	0	-0.116	-0.067	62.451	-0.032	-0.032	0.000	0.000	0.000	0.000
240	A	386	LEU	0	-0.018	-0.004	60.539	0.118	0.118	0.000	0.000	0.000	0.000
241	A	387	PRO	0	-0.002	-0.004	56.061	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	388	ALA	0	0.015	0.007	58.232	-0.030	-0.030	0.000	0.000	0.000	0.000
243	A	389	ALA	0	0.027	0.017	54.959	-0.060	-0.060	0.000	0.000	0.000	0.000
244	A	390	LEU	0	-0.024	0.016	55.972	0.079	0.079	0.000	0.000	0.000	0.000
245	A	391	GLN	0	-0.029	-0.030	54.463	-0.115	-0.115	0.000	0.000	0.000	0.000
246	A	392	ILE	0	-0.070	-0.047	54.164	-0.093	-0.093	0.000	0.000	0.000	0.000
247	A	393	MET	0	0.040	0.028	55.584	0.073	0.073	0.000	0.000	0.000	0.000
248	A	394	GLN	0	-0.003	0.027	54.841	-0.186	-0.186	0.000	0.000	0.000	0.000
249	A	395	ALA	0	0.096	0.036	56.325	0.085	0.085	0.000	0.000	0.000	0.000
250	A	396	SER	0	-0.039	-0.018	58.979	-0.129	-0.129	0.000	0.000	0.000	0.000
251	A	397	ARG	1	0.730	0.858	58.727	-5.229	-5.229	0.000	0.000	0.000	0.000
252	A	398	ASN	0	0.005	-0.008	58.413	0.106	0.106	0.000	0.000	0.000	0.000
253	A	399	ASN	0	-0.024	-0.019	61.955	-0.114	-0.114	0.000	0.000	0.000	0.000
254	A	400	LEU	0	-0.008	0.008	62.978	-0.062	-0.062	0.000	0.000	0.000	0.000
255	A	401	VAL	0	0.018	0.023	66.515	-0.036	-0.036	0.000	0.000	0.000	0.000
256	A	402	ARG	1	0.795	0.856	69.693	-4.488	-4.488	0.000	0.000	0.000	0.000
257	A	403	LEU	0	-0.036	-0.008	67.169	0.074	0.074	0.000	0.000	0.000	0.000
258	A	404	PRO	0	-0.013	0.003	65.616	-0.071	-0.071	0.000	0.000	0.000	0.000
259	A	405	GLU	-1	-0.699	-0.850	68.891	4.307	4.307	0.000	0.000	0.000	0.000
260	A	406	SER	0	-0.072	-0.055	68.032	-0.054	-0.054	0.000	0.000	0.000	0.000
261	A	407	LEU	0	-0.057	-0.028	65.989	0.086	0.086	0.000	0.000	0.000	0.000
262	A	408	PRO	0	-0.017	0.008	69.301	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	409	HIS	0	0.011	-0.011	70.515	0.043	0.043	0.000	0.000	0.000	0.000
264	A	410	PHE	0	-0.032	-0.015	61.265	0.040	0.040	0.000	0.000	0.000	0.000
265	A	411	ARG	1	0.854	0.903	62.238	-5.167	-5.167	0.000	0.000	0.000	0.000
266	A	412	GLY	0	0.025	0.025	63.020	0.033	0.033	0.000	0.000	0.000	0.000
267	A	413	GLU	-1	-0.866	-0.928	58.900	5.391	5.391	0.000	0.000	0.000	0.000
268	A	414	GLY	0	-0.015	-0.009	57.558	0.115	0.115	0.000	0.000	0.000	0.000
269	A	415	PRO	0	-0.036	-0.016	56.275	-0.086	-0.086	0.000	0.000	0.000	0.000
270	A	416	GLN	0	-0.051	-0.010	57.188	-0.036	-0.036	0.000	0.000	0.000	0.000
271	A	417	PRO	0	-0.004	-0.005	59.109	0.001	0.001	0.000	0.000	0.000	0.000
272	A	418	THR	0	0.029	0.006	60.296	0.004	0.004	0.000	0.000	0.000	0.000
273	A	419	ARG	1	0.902	0.962	57.597	-5.530	-5.530	0.000	0.000	0.000	0.000
274	A	420	ILE	0	0.054	0.024	59.938	0.103	0.103	0.000	0.000	0.000	0.000
275	A	421	ILE	0	-0.042	-0.015	58.177	-0.087	-0.087	0.000	0.000	0.000	0.000
276	A	422	VAL	0	0.003	-0.001	60.522	0.074	0.074	0.000	0.000	0.000	0.000
277	A	423	GLU	-1	-0.737	-0.868	61.279	5.123	5.123	0.000	0.000	0.000	0.000
278	A	424	TYR	0	-0.084	-0.064	62.855	0.071	0.071	0.000	0.000	0.000	0.000
279	A	425	ASN	0	0.054	0.041	62.703	0.067	0.067	0.000	0.000	0.000	0.000
280	A	426	PRO	0	-0.020	0.007	66.078	-0.057	-0.057	0.000	0.000	0.000	0.000
281	A	427	PHE	0	-0.026	-0.034	66.297	-0.030	-0.030	0.000	0.000	0.000	0.000
282	A	428	SER	0	0.053	0.038	71.182	-0.043	-0.043	0.000	0.000	0.000	0.000
283	A	429	GLU	-1	-0.773	-0.856	74.826	4.022	4.022	0.000	0.000	0.000	0.000
284	A	430	ARG	1	0.818	0.908	77.223	-3.987	-3.987	0.000	0.000	0.000	0.000
285	A	431	THR	0	0.009	0.000	71.131	0.020	0.020	0.000	0.000	0.000	0.000
286	A	432	ILE	0	-0.019	-0.005	71.922	0.021	0.021	0.000	0.000	0.000	0.000
287	A	433	GLN	0	0.049	0.029	73.804	-0.026	-0.026	0.000	0.000	0.000	0.000
288	A	434	ASN	0	-0.003	-0.013	76.576	-0.042	-0.042	0.000	0.000	0.000	0.000
289	A	435	MET	0	0.018	0.024	69.688	0.011	0.011	0.000	0.000	0.000	0.000
290	A	436	GLN	0	-0.020	-0.016	73.201	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	437	ARG	1	0.851	0.930	74.334	-4.029	-4.029	0.000	0.000	0.000	0.000
292	A	438	LEU	0	0.029	0.021	73.389	-0.018	-0.018	0.000	0.000	0.000	0.000
293	A	439	MET	0	-0.039	-0.008	68.054	0.036	0.036	0.000	0.000	0.000	0.000
294	A	440	SER	0	-0.074	-0.036	72.908	0.006	0.006	0.000	0.000	0.000	0.000
295	A	441	SER	0	-0.081	-0.048	76.103	-0.028	-0.028	0.000	0.000	0.000	0.000
296	A	442	VAL	0	-0.024	-0.028	75.293	0.052	0.052	0.000	0.000	0.000	0.000
297	A	443	ASP	-1	-0.888	-0.920	75.114	4.200	4.200	0.000	0.000	0.000	0.000
298	A	444	TYR	0	0.019	0.010	68.930	0.025	0.025	0.000	0.000	0.000	0.000
299	A	445	GLN	0	-0.015	-0.015	69.329	0.008	0.008	0.000	0.000	0.000	0.000
300	A	446	GLY	0	0.025	0.032	68.402	0.064	0.064	0.000	0.000	0.000	0.000
301	A	447	PRO	0	0.002	0.018	64.251	0.021	0.021	0.000	0.000	0.000	0.000
302	A	448	ARG	1	0.815	0.888	64.865	-4.761	-4.761	0.000	0.000	0.000	0.000
303	A	449	VAL	0	0.029	0.001	64.438	0.098	0.098	0.000	0.000	0.000	0.000
304	A	450	LEU	0	-0.033	-0.026	62.070	-0.043	-0.043	0.000	0.000	0.000	0.000
305	A	451	PHE	0	0.062	0.019	64.506	0.067	0.067	0.000	0.000	0.000	0.000
306	A	452	ALA	0	-0.023	-0.009	65.647	0.003	0.003	0.000	0.000	0.000	0.000
307	A	453	MET	0	-0.043	-0.021	59.926	0.033	0.033	0.000	0.000	0.000	0.000
308	A	454	GLY	0	0.003	-0.010	64.516	0.056	0.056	0.000	0.000	0.000	0.000
309	A	455	ASP	-1	-0.927	-0.948	67.537	4.565	4.565	0.000	0.000	0.000	0.000
310	A	456	PHE	0	-0.005	-0.004	70.785	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	457	SER	0	-0.033	-0.029	73.624	-0.059	-0.059	0.000	0.000	0.000	0.000
312	A	458	ILE	0	0.004	0.013	76.349	0.012	0.012	0.000	0.000	0.000	0.000
313	A	459	VAL	0	-0.019	0.003	78.014	-0.061	-0.061	0.000	0.000	0.000	0.000
314	A	460	ARG	1	0.815	0.871	80.054	-3.904	-3.904	0.000	0.000	0.000	0.000
315	A	461	VAL	0	-0.020	-0.021	81.333	-0.041	-0.041	0.000	0.000	0.000	0.000
316	A	462	THR	0	0.017	0.021	83.269	0.030	0.030	0.000	0.000	0.000	0.000
317	A	463	ARG	1	0.820	0.899	80.310	-4.019	-4.019	0.000	0.000	0.000	0.000
318	A	464	PRO	0	0.017	0.003	84.375	-0.022	-0.022	0.000	0.000	0.000	0.000
319	A	465	LEU	0	0.024	0.020	85.914	0.049	0.049	0.000	0.000	0.000	0.000
320	A	466	HIS	0	-0.049	-0.034	86.124	0.056	0.056	0.000	0.000	0.000	0.000
321	A	467	GLN	0	-0.029	-0.022	81.031	0.014	0.014	0.000	0.000	0.000	0.000
322	A	468	ALA	0	-0.015	-0.003	82.173	0.057	0.057	0.000	0.000	0.000	0.000
323	A	469	VAL	0	0.054	0.023	83.159	0.042	0.042	0.000	0.000	0.000	0.000
324	A	470	GLN	0	-0.022	-0.009	81.056	0.011	0.011	0.000	0.000	0.000	0.000
325	A	471	GLY	0	-0.054	-0.011	78.985	0.061	0.061	0.000	0.000	0.000	0.000
326	A	472	TRP	0	-0.052	-0.026	79.081	0.056	0.056	0.000	0.000	0.000	0.000
327	A	473	LEU	0	0.022	0.021	80.675	0.048	0.048	0.000	0.000	0.000	0.000
328	A	474	THR	0	-0.025	-0.039	76.088	0.035	0.035	0.000	0.000	0.000	0.000
329	A	475	SER	0	-0.071	-0.053	78.802	0.062	0.062	0.000	0.000	0.000	0.000
330	A	476	LEU	0	-0.036	-0.023	77.669	0.008	0.008	0.000	0.000	0.000	0.000
331	A	477	GLU	-1	-0.811	-0.878	82.066	3.852	3.852	0.000	0.000	0.000	0.000
332	A	478	GLU	-1	-0.850	-0.923	85.344	3.700	3.700	0.000	0.000	0.000	0.000
333	A	479	GLU	-1	-0.929	-0.964	87.556	3.492	3.492	0.000	0.000	0.000	0.000
334	A	480	ASP	-1	-0.723	-0.861	87.360	3.662	3.662	0.000	0.000	0.000	0.000
335	A	481	VAL	0	0.007	0.004	84.991	-0.024	-0.024	0.000	0.000	0.000	0.000
336	A	482	ASN	0	-0.094	-0.065	88.269	-0.030	-0.030	0.000	0.000	0.000	0.000
337	A	483	GLN	0	-0.059	-0.009	91.646	-0.068	-0.068	0.000	0.000	0.000	0.000
338	A	484	TRP	0	-0.037	-0.036	88.759	-0.041	-0.041	0.000	0.000	0.000	0.000
339	A	485	ARG	1	0.790	0.869	86.445	-3.680	-3.680	0.000	0.000	0.000	0.000
340	A	486	ALA	0	-0.030	-0.010	92.439	-0.029	-0.029	0.000	0.000	0.000	0.000
341	A	487	PHE	0	-0.019	-0.013	93.494	-0.032	-0.032	0.000	0.000	0.000	0.000
342	A	488	GLU	-1	-0.784	-0.883	89.992	3.638	3.638	0.000	0.000	0.000	0.000
343	A	489	ALA	0	-0.057	-0.024	94.056	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	490	GLU	-1	-0.831	-0.873	97.386	3.264	3.264	0.000	0.000	0.000	0.000
345	A	491	ALA	0	0.013	-0.012	97.899	0.029	0.029	0.000	0.000	0.000	0.000
346	A	492	ASN	0	-0.015	-0.022	96.882	0.011	0.011	0.000	0.000	0.000	0.000
347	A	493	ALA	0	0.073	0.063	93.848	0.037	0.037	0.000	0.000	0.000	0.000
348	A	494	ALA	0	-0.016	-0.018	91.397	0.044	0.044	0.000	0.000	0.000	0.000
349	A	495	ALA	0	0.014	0.009	90.517	0.044	0.044	0.000	0.000	0.000	0.000
350	A	496	PHE	0	0.051	0.021	90.337	0.039	0.039	0.000	0.000	0.000	0.000
351	A	497	SER	0	-0.028	-0.016	87.109	0.051	0.051	0.000	0.000	0.000	0.000
352	A	498	GLY	0	0.009	-0.002	86.298	0.049	0.049	0.000	0.000	0.000	0.000
353	A	499	PHE	0	0.001	-0.005	85.877	0.047	0.047	0.000	0.000	0.000	0.000
354	A	500	LEU	0	0.012	0.003	85.045	0.041	0.041	0.000	0.000	0.000	0.000
355	A	501	ASP	-1	-0.819	-0.875	81.973	4.004	4.004	0.000	0.000	0.000	0.000
356	A	502	TYR	0	-0.076	-0.069	81.250	0.043	0.043	0.000	0.000	0.000	0.000
357	A	503	LEU	0	0.003	0.018	82.066	0.031	0.031	0.000	0.000	0.000	0.000
358	A	504	GLY	0	0.017	0.022	79.971	0.033	0.033	0.000	0.000	0.000	0.000
359	A	505	ASP	-1	-0.854	-0.919	76.429	4.314	4.314	0.000	0.000	0.000	0.000
360	A	506	THR	0	0.004	-0.017	76.442	0.031	0.031	0.000	0.000	0.000	0.000
361	A	507	GLN	0	0.028	0.006	68.952	0.012	0.012	0.000	0.000	0.000	0.000
362	A	508	ASN	0	-0.015	-0.042	73.912	0.064	0.064	0.000	0.000	0.000	0.000
363	A	509	THR	0	-0.049	-0.019	76.037	0.007	0.007	0.000	0.000	0.000	0.000
364	A	510	ARG	1	0.832	0.927	73.688	-4.342	-4.342	0.000	0.000	0.000	0.000
365	A	511	HIS	0	-0.010	0.021	72.952	0.006	0.006	0.000	0.000	0.000	0.000
366	A	512	PRO	0	-0.010	-0.014	73.197	-0.062	-0.062	0.000	0.000	0.000	0.000
367	A	513	ASP	-1	-0.765	-0.884	76.294	4.191	4.191	0.000	0.000	0.000	0.000
368	A	514	PHE	0	0.011	-0.004	78.677	-0.062	-0.062	0.000	0.000	0.000	0.000
369	A	515	LYS	1	0.890	0.941	76.533	-4.197	-4.197	0.000	0.000	0.000	0.000
370	A	516	GLU	-1	-0.882	-0.899	80.337	3.888	3.888	0.000	0.000	0.000	0.000
371	A	517	GLN	0	0.019	0.004	81.958	-0.048	-0.048	0.000	0.000	0.000	0.000
372	A	518	VAL	0	0.015	0.015	83.714	-0.058	-0.058	0.000	0.000	0.000	0.000
373	A	519	SER	0	0.006	-0.013	82.611	-0.031	-0.031	0.000	0.000	0.000	0.000
374	A	520	ALA	0	-0.030	-0.016	85.237	-0.042	-0.042	0.000	0.000	0.000	0.000
375	A	521	TRP	0	-0.021	-0.013	87.883	-0.035	-0.035	0.000	0.000	0.000	0.000
376	A	522	LEU	0	0.023	0.008	85.941	-0.043	-0.043	0.000	0.000	0.000	0.000
377	A	523	MET	0	-0.007	-0.008	88.183	-0.030	-0.030	0.000	0.000	0.000	0.000
378	A	524	ARG	1	0.719	0.837	90.969	-3.378	-3.378	0.000	0.000	0.000	0.000
379	A	525	LEU	0	-0.010	-0.009	91.873	-0.051	-0.051	0.000	0.000	0.000	0.000
380	A	526	ALA	0	-0.005	0.013	92.366	-0.025	-0.025	0.000	0.000	0.000	0.000
381	A	527	GLU	-1	-0.857	-0.934	94.396	3.335	3.335	0.000	0.000	0.000	0.000
382	A	528	ASP	-1	-0.792	-0.841	97.509	3.186	3.186	0.000	0.000	0.000	0.000
383	A	529	SER	0	0.028	-0.009	99.075	0.017	0.017	0.000	0.000	0.000	0.000
384	A	530	ALA	0	-0.006	0.016	100.600	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	531	LEU	0	0.006	0.004	96.972	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	532	ARG	1	0.799	0.872	95.108	-3.307	-3.307	0.000	0.000	0.000	0.000
387	A	533	GLU	-1	-0.913	-0.946	97.528	3.142	3.142	0.000	0.000	0.000	0.000
388	A	534	THR	0	-0.021	-0.019	99.544	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	535	VAL	0	-0.001	-0.002	94.555	0.011	0.011	0.000	0.000	0.000	0.000
390	A	536	PHE	0	-0.002	0.002	93.494	0.039	0.039	0.000	0.000	0.000	0.000
391	A	537	ILE	0	-0.020	-0.013	96.314	0.012	0.012	0.000	0.000	0.000	0.000
392	A	538	ILE	0	-0.026	0.004	94.757	0.004	0.004	0.000	0.000	0.000	0.000
393	A	539	ALA	0	0.032	0.020	92.355	0.021	0.021	0.000	0.000	0.000	0.000
394	A	540	MET	0	-0.028	-0.011	93.780	0.036	0.036	0.000	0.000	0.000	0.000
395	A	541	ASN	0	-0.018	-0.021	96.233	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	542	ALA	0	-0.012	-0.011	92.179	0.002	0.002	0.000	0.000	0.000	0.000
397	A	543	THR	0	-0.055	-0.026	91.661	0.036	0.036	0.000	0.000	0.000	0.000
398	A	544	ILE	0	-0.030	-0.009	93.207	0.001	0.001	0.000	0.000	0.000	0.000
399	A	545	SER	0	-0.045	-0.017	94.266	-0.026	-0.026	0.000	0.000	0.000	0.000
400	A	546	CYS	0	-0.103	-0.046	92.938	0.017	0.017	0.000	0.000	0.000	0.000
401	A	547	GLU	-1	-0.897	-0.942	88.211	3.571	3.571	0.000	0.000	0.000	0.000
402	A	548	ASP	-1	-0.821	-0.913	84.788	3.820	3.820	0.000	0.000	0.000	0.000
403	A	549	ARG	1	0.933	0.978	87.179	-3.445	-3.445	0.000	0.000	0.000	0.000
404	A	550	VAL	0	-0.004	-0.010	84.698	-0.039	-0.039	0.000	0.000	0.000	0.000
405	A	551	THR	0	-0.026	-0.045	86.091	-0.032	-0.032	0.000	0.000	0.000	0.000
406	A	552	LEU	0	0.026	0.019	88.417	-0.015	-0.015	0.000	0.000	0.000	0.000
407	A	553	ALA	0	0.009	0.012	90.859	-0.037	-0.037	0.000	0.000	0.000	0.000
408	A	554	TYR	0	0.005	-0.016	87.344	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	555	HIS	0	-0.010	0.000	90.449	0.021	0.021	0.000	0.000	0.000	0.000
410	A	556	GLN	0	0.003	-0.006	92.526	-0.043	-0.043	0.000	0.000	0.000	0.000
411	A	557	MET	0	-0.040	-0.011	91.895	-0.027	-0.027	0.000	0.000	0.000	0.000
412	A	558	GLN	0	-0.006	0.011	90.159	0.024	0.024	0.000	0.000	0.000	0.000
413	A	559	GLU	-1	-0.821	-0.907	93.836	3.281	3.281	0.000	0.000	0.000	0.000
414	A	560	ALA	0	-0.005	-0.008	97.142	-0.038	-0.038	0.000	0.000	0.000	0.000
415	A	561	THR	0	-0.039	-0.038	95.935	-0.031	-0.031	0.000	0.000	0.000	0.000
416	A	562	LEU	0	0.005	-0.001	98.654	-0.031	-0.031	0.000	0.000	0.000	0.000
417	A	563	VAL	0	-0.003	-0.004	101.079	-0.039	-0.039	0.000	0.000	0.000	0.000
418	A	564	HIS	0	0.057	0.027	101.875	-0.041	-0.041	0.000	0.000	0.000	0.000
419	A	565	ASP	-1	-0.819	-0.907	100.251	3.213	3.213	0.000	0.000	0.000	0.000
420	A	566	ALA	0	-0.033	-0.018	103.756	-0.026	-0.026	0.000	0.000	0.000	0.000
421	A	567	GLU	-1	-0.916	-0.943	106.493	2.962	2.962	0.000	0.000	0.000	0.000
422	A	568	ARG	1	0.756	0.847	101.595	-3.191	-3.191	0.000	0.000	0.000	0.000
423	A	569	GLY	0	0.029	-0.007	107.747	-0.032	-0.032	0.000	0.000	0.000	0.000
424	A	570	ALA	0	-0.063	-0.022	103.778	-0.007	-0.007	0.000	0.000	0.000	0.000
425	A	571	PHE	0	0.006	-0.006	101.660	0.013	0.013	0.000	0.000	0.000	0.000
426	A	572	ASP	-1	-0.786	-0.852	107.324	2.890	2.890	0.000	0.000	0.000	0.000
427	A	573	SER	0	-0.045	-0.031	110.472	-0.003	-0.003	0.000	0.000	0.000	0.000
428	A	574	HIS	0	-0.059	-0.022	105.581	0.012	0.012	0.000	0.000	0.000	0.000
429	A	575	LEU	0	0.017	-0.008	106.540	0.027	0.027	0.000	0.000	0.000	0.000
430	A	576	ALA	0	0.020	-0.002	106.350	0.017	0.017	0.000	0.000	0.000	0.000
431	A	577	GLU	-1	-0.895	-0.945	101.257	3.222	3.222	0.000	0.000	0.000	0.000
432	A	578	LEU	0	-0.020	-0.003	101.968	0.031	0.031	0.000	0.000	0.000	0.000
433	A	579	ILE	0	0.005	0.001	102.953	0.016	0.016	0.000	0.000	0.000	0.000
434	A	580	MET	0	-0.010	0.001	98.375	0.024	0.024	0.000	0.000	0.000	0.000
435	A	581	ALA	0	0.026	0.008	98.119	0.031	0.031	0.000	0.000	0.000	0.000
436	A	582	GLY	0	0.034	0.006	98.412	0.025	0.025	0.000	0.000	0.000	0.000
437	A	583	ARG	1	0.803	0.888	98.386	-3.206	-3.206	0.000	0.000	0.000	0.000
438	A	584	GLU	-1	-0.778	-0.840	93.958	3.499	3.499	0.000	0.000	0.000	0.000
439	A	585	ILE	0	-0.008	-0.004	94.555	0.038	0.038	0.000	0.000	0.000	0.000
440	A	586	PHE	0	0.037	0.016	96.017	0.021	0.021	0.000	0.000	0.000	0.000
441	A	587	ARG	1	0.781	0.855	92.752	-3.409	-3.409	0.000	0.000	0.000	0.000
442	A	588	LEU	0	-0.010	-0.002	89.851	0.042	0.042	0.000	0.000	0.000	0.000
443	A	589	GLU	-1	-0.847	-0.916	92.202	3.333	3.333	0.000	0.000	0.000	0.000
444	A	590	GLN	0	-0.039	-0.015	93.739	0.030	0.030	0.000	0.000	0.000	0.000
445	A	591	ILE	0	0.019	0.015	87.542	0.032	0.032	0.000	0.000	0.000	0.000
446	A	592	GLU	-1	-0.823	-0.892	88.903	3.590	3.590	0.000	0.000	0.000	0.000
447	A	593	SER	0	-0.028	-0.020	89.932	0.026	0.026	0.000	0.000	0.000	0.000
448	A	594	LEU	0	0.011	-0.004	87.906	0.021	0.021	0.000	0.000	0.000	0.000
449	A	595	ALA	0	-0.002	-0.004	85.565	0.051	0.051	0.000	0.000	0.000	0.000
450	A	596	ARG	1	0.742	0.842	85.772	-3.588	-3.588	0.000	0.000	0.000	0.000
451	A	597	GLU	-1	-0.903	-0.938	87.905	3.622	3.622	0.000	0.000	0.000	0.000
452	A	598	LYS	1	0.773	0.871	78.882	-4.053	-4.053	0.000	0.000	0.000	0.000
453	A	599	VAL	0	0.023	-0.005	81.470	0.050	0.050	0.000	0.000	0.000	0.000
454	A	600	LYS	1	0.819	0.917	82.372	-3.645	-3.645	0.000	0.000	0.000	0.000
455	A	601	ARG	1	0.820	0.909	79.743	-4.010	-4.010	0.000	0.000	0.000	0.000
456	A	602	LEU	0	-0.030	-0.009	76.914	0.054	0.054	0.000	0.000	0.000	0.000
457	A	603	PHE	0	-0.033	-0.018	74.984	-0.051	-0.051	0.000	0.000	0.000	0.000
458	A	604	PHE	0	-0.036	-0.041	71.777	-0.023	-0.023	0.000	0.000	0.000	0.000
459	A	605	ILE	0	-0.058	-0.019	73.880	0.010	0.010	0.000	0.000	0.000	0.000
460	A	606	ASP	-1	-0.795	-0.902	76.716	3.931	3.931	0.000	0.000	0.000	0.000
461	A	607	GLU	-1	-0.732	-0.827	79.783	3.732	3.732	0.000	0.000	0.000	0.000
462	A	608	VAL	0	0.027	0.000	82.087	-0.025	-0.025	0.000	0.000	0.000	0.000
463	A	609	GLU	-1	-0.736	-0.836	75.844	4.302	4.302	0.000	0.000	0.000	0.000
464	A	610	VAL	0	-0.002	0.021	80.033	0.019	0.019	0.000	0.000	0.000	0.000
465	A	611	PHE	0	-0.002	0.006	81.714	-0.007	-0.007	0.000	0.000	0.000	0.000
466	A	612	LEU	0	0.006	-0.003	81.499	-0.017	-0.017	0.000	0.000	0.000	0.000
467	A	613	GLY	0	0.005	0.006	80.243	0.015	0.015	0.000	0.000	0.000	0.000
468	A	614	PHE	0	0.011	-0.017	81.022	0.007	0.007	0.000	0.000	0.000	0.000
469	A	615	GLN	0	-0.020	0.003	84.183	0.015	0.015	0.000	0.000	0.000	0.000
470	A	616	ASN	0	-0.022	-0.024	79.480	-0.051	-0.051	0.000	0.000	0.000	0.000
471	A	617	GLN	0	-0.047	-0.026	77.984	0.030	0.030	0.000	0.000	0.000	0.000
472	A	618	LEU	0	0.014	0.009	82.043	-0.003	-0.003	0.000	0.000	0.000	0.000
473	A	619	ARG	1	0.869	0.945	81.160	-3.987	-3.987	0.000	0.000	0.000	0.000
474	A	620	GLU	-1	-0.965	-0.975	83.710	3.841	3.841	0.000	0.000	0.000	0.000
475	A	621	SER	0	-0.027	-0.043	86.406	-0.058	-0.058	0.000	0.000	0.000	0.000
476	A	622	LEU	0	0.026	-0.005	88.142	-0.054	-0.054	0.000	0.000	0.000	0.000
477	A	623	SER	0	-0.016	-0.015	90.247	-0.045	-0.045	0.000	0.000	0.000	0.000
478	A	624	LEU	0	-0.061	-0.018	88.592	-0.044	-0.044	0.000	0.000	0.000	0.000
479	A	625	THR	0	-0.055	-0.036	89.258	0.041	0.041	0.000	0.000	0.000	0.000
480	A	626	THR	0	-0.064	-0.077	90.941	0.012	0.012	0.000	0.000	0.000	0.000
481	A	627	MET	0	-0.019	-0.003	91.724	0.023	0.023	0.000	0.000	0.000	0.000
482	A	628	THR	0	-0.017	-0.009	85.824	0.034	0.034	0.000	0.000	0.000	0.000
483	A	629	ARG	1	0.864	0.921	83.079	-3.874	-3.874	0.000	0.000	0.000	0.000
484	A	630	ASP	-1	-0.844	-0.911	79.561	4.112	4.112	0.000	0.000	0.000	0.000
485	A	631	MET	0	-0.029	-0.003	79.225	0.008	0.008	0.000	0.000	0.000	0.000
486	A	632	ARG	1	0.794	0.897	73.100	-4.250	-4.250	0.000	0.000	0.000	0.000
487	A	633	PHE	0	0.021	-0.003	74.735	-0.008	-0.008	0.000	0.000	0.000	0.000
488	A	634	TYR	0	0.006	0.000	69.454	0.023	0.023	0.000	0.000	0.000	0.000
489	A	635	ASN	0	0.008	0.013	70.136	0.002	0.002	0.000	0.000	0.000	0.000
490	A	636	VAL	0	0.069	0.039	72.290	-0.045	-0.045	0.000	0.000	0.000	0.000
491	A	637	SER	0	-0.002	-0.021	75.079	-0.029	-0.029	0.000	0.000	0.000	0.000
492	A	638	GLY	0	0.042	0.020	74.830	-0.041	-0.041	0.000	0.000	0.000	0.000
493	A	639	ILE	0	-0.091	-0.025	75.753	-0.032	-0.032	0.000	0.000	0.000	0.000
494	A	640	THR	0	-0.057	-0.041	76.932	0.049	0.049	0.000	0.000	0.000	0.000
495	A	641	GLU	-1	-0.844	-0.937	77.664	4.174	4.174	0.000	0.000	0.000	0.000
496	A	642	SER	0	0.013	0.000	79.458	-0.056	-0.056	0.000	0.000	0.000	0.000
497	A	643	ASP	-1	-0.791	-0.868	80.880	3.992	3.992	0.000	0.000	0.000	0.000
498	A	644	LEU	0	0.006	0.002	80.045	-0.057	-0.057	0.000	0.000	0.000	0.000
499	A	645	ASP	-1	-0.877	-0.934	83.815	3.849	3.849	0.000	0.000	0.000	0.000
500	A	646	GLU	-1	-0.945	-0.967	85.759	3.646	3.646	0.000	0.000	0.000	0.000
501	A	647	ALA	0	0.004	0.002	86.767	-0.058	-0.058	0.000	0.000	0.000	0.000
502	A	648	GLU	-1	-0.772	-0.837	88.020	3.626	3.626	0.000	0.000	0.000	0.000
503	A	649	ILE	0	-0.016	-0.012	89.778	-0.062	-0.062	0.000	0.000	0.000	0.000
504	A	650	ARG	1	0.817	0.895	90.236	-3.646	-3.646	0.000	0.000	0.000	0.000
505	A	651	ILE	0	0.016	0.018	90.095	-0.049	-0.049	0.000	0.000	0.000	0.000
506	A	652	LYS	1	0.799	0.892	91.377	-3.616	-3.616	0.000	0.000	0.000	0.000
507	A	653	MET	0	-0.059	-0.037	95.829	-0.041	-0.041	0.000	0.000	0.000	0.000
508	A	654	ALA	0	0.012	0.023	97.355	-0.045	-0.045	0.000	0.000	0.000	0.000
509	A	655	GLU	-1	-0.719	-0.817	97.031	3.316	3.316	0.000	0.000	0.000	0.000
510	A	656	ASN	0	-0.033	-0.016	99.784	-0.028	-0.028	0.000	0.000	0.000	0.000
511	A	657	ARG	1	0.723	0.840	101.146	-3.227	-3.227	0.000	0.000	0.000	0.000
512	A	658	ASP	-1	-0.786	-0.867	101.662	3.164	3.164	0.000	0.000	0.000	0.000
513	A	659	PHE	0	-0.037	-0.004	101.514	-0.025	-0.025	0.000	0.000	0.000	0.000
514	A	660	HIS	0	-0.017	-0.012	103.779	0.007	0.007	0.000	0.000	0.000	0.000
515	A	661	LYS	1	0.964	0.965	107.602	-3.002	-3.002	0.000	0.000	0.000	0.000
516	A	662	TRP	0	-0.069	-0.038	100.183	-0.030	-0.030	0.000	0.000	0.000	0.000
517	A	663	PHE	0	0.025	-0.005	104.292	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	664	ALA	0	0.026	0.006	106.480	-0.014	-0.014	0.000	0.000	0.000	0.000
519	A	665	LEU	0	-0.051	-0.019	106.044	-0.025	-0.025	0.000	0.000	0.000	0.000
520	A	666	TRP	0	0.007	-0.003	100.514	-0.006	-0.006	0.000	0.000	0.000	0.000
521	A	667	GLY	0	0.083	0.018	105.092	-0.020	-0.020	0.000	0.000	0.000	0.000
522	A	668	PRO	0	-0.047	-0.005	102.535	-0.028	-0.028	0.000	0.000	0.000	0.000
523	A	669	TRP	0	0.019	0.006	105.657	-0.029	-0.029	0.000	0.000	0.000	0.000
524	A	670	HIS	0	-0.021	-0.015	108.124	-0.030	-0.030	0.000	0.000	0.000	0.000
525	A	671	LYS	1	0.808	0.897	107.541	-2.984	-2.984	0.000	0.000	0.000	0.000
526	A	672	VAL	0	0.001	0.004	108.343	-0.013	-0.013	0.000	0.000	0.000	0.000
527	A	673	LEU	0	0.011	0.009	111.185	-0.031	-0.031	0.000	0.000	0.000	0.000
528	A	674	GLU	-1	-0.875	-0.927	112.720	2.858	2.858	0.000	0.000	0.000	0.000
529	A	675	ARG	1	0.767	0.881	111.740	-2.939	-2.939	0.000	0.000	0.000	0.000
530	A	676	ILE	0	-0.072	-0.041	113.070	-0.019	-0.019	0.000	0.000	0.000	0.000
531	A	677	ALA	0	-0.013	0.003	116.249	-0.015	-0.015	0.000	0.000	0.000	0.000
532	A	678	PRO	0	0.034	0.011	118.787	-0.006	-0.006	0.000	0.000	0.000	0.000
533	A	679	GLU	-1	-1.009	-0.995	120.261	2.584	2.584	0.000	0.000	0.000	0.000
534	A	680	GLU	-1	-0.823	-0.936	120.306	2.692	2.692	0.000	0.000	0.000	0.000
535	A	681	TRP	0	-0.035	-0.003	113.514	0.001	0.001	0.000	0.000	0.000	0.000
536	A	682	ARG	1	0.813	0.887	119.661	-2.598	-2.598	0.000	0.000	0.000	0.000
537	A	683	GLU	-1	-0.863	-0.924	122.716	2.555	2.555	0.000	0.000	0.000	0.000
538	A	684	MET	0	0.018	0.046	116.126	-0.005	-0.005	0.000	0.000	0.000	0.000
539	A	685	MET	0	-0.047	-0.039	120.309	0.010	0.010	0.000	0.000	0.000	0.000
540	A	686	ALA	0	-0.048	-0.021	121.646	-0.003	-0.003	0.000	0.000	0.000	0.000
541	A	687	LYS	1	0.890	0.944	123.014	-2.667	-2.667	0.000	0.000	0.000	0.000
542	A	688	ARG	1	0.841	0.901	115.715	-2.785	-2.785	0.000	0.000	0.000	0.000
543	A	689	ASP	-1	-0.914	-0.953	122.279	2.623	2.623	0.000	0.000	0.000	0.000
544	A	690	GLU	-1	-0.911	-0.965	125.009	2.529	2.529	0.000	0.000	0.000	0.000
545	A	691	CYS	0	-0.093	-0.031	124.148	-0.014	-0.014	0.000	0.000	0.000	0.000
546	A	692	ILE	0	-0.048	-0.029	121.549	0.031	0.031	0.000	0.000	0.000	0.000
547	A	693	GLU	-1	-0.965	-0.972	125.162	2.484	2.484	0.000	0.000	0.000	0.000
548	A	694	THR	0	-0.087	-0.060	128.491	-0.018	-0.018	0.000	0.000	0.000	0.000
549	A	695	ASP	-1	-0.794	-0.869	126.277	2.574	2.574	0.000	0.000	0.000	0.000
550	A	696	GLU	-1	-0.924	-0.973	127.910	2.527	2.527	0.000	0.000	0.000	0.000
551	A	697	TYR	0	-0.118	-0.071	117.746	-0.002	-0.002	0.000	0.000	0.000	0.000
552	A	698	GLN	0	0.026	-0.001	123.699	0.025	0.025	0.000	0.000	0.000	0.000
553	A	699	SER	0	0.000	-0.002	124.855	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	700	ARG	1	0.883	0.943	123.699	-2.625	-2.625	0.000	0.000	0.000	0.000
555	A	701	VAL	0	0.051	0.026	119.534	0.004	0.004	0.000	0.000	0.000	0.000
556	A	702	ASN	0	-0.042	-0.018	122.441	0.024	0.024	0.000	0.000	0.000	0.000
557	A	703	ALA	0	-0.025	-0.003	124.223	-0.004	-0.004	0.000	0.000	0.000	0.000
558	A	704	GLU	-1	-0.887	-0.948	118.903	2.755	2.755	0.000	0.000	0.000	0.000
559	A	705	LEU	0	0.037	0.000	117.525	0.018	0.018	0.000	0.000	0.000	0.000
560	A	706	GLU	-1	-0.882	-0.911	120.970	2.632	2.632	0.000	0.000	0.000	0.000
561	A	707	ASP	-1	-0.940	-0.954	122.852	2.621	2.621	0.000	0.000	0.000	0.000
562	A	708	LEU	0	-0.074	-0.037	116.451	0.014	0.014	0.000	0.000	0.000	0.000
563	A	709	ARG	1	0.653	0.811	118.031	-2.649	-2.649	0.000	0.000	0.000	0.000
564	A	729	ALA	0	0.023	-0.006	116.543	-0.007	-0.007	0.000	0.000	0.000	0.000
565	A	730	ILE	0	0.042	0.011	115.905	0.013	0.013	0.000	0.000	0.000	0.000
566	A	731	GLY	0	0.034	0.026	117.531	0.007	0.007	0.000	0.000	0.000	0.000
567	A	732	ILE	0	0.024	0.009	114.403	-0.004	-0.004	0.000	0.000	0.000	0.000
568	A	733	LYS	1	0.876	0.939	112.495	-2.848	-2.848	0.000	0.000	0.000	0.000
569	A	734	ILE	0	-0.037	0.000	115.073	0.011	0.011	0.000	0.000	0.000	0.000
570	A	735	MET	0	0.044	0.015	117.682	0.006	0.006	0.000	0.000	0.000	0.000
571	A	736	GLU	-1	-0.890	-0.948	110.856	2.949	2.949	0.000	0.000	0.000	0.000
572	A	737	GLU	-1	-0.842	-0.907	114.241	2.850	2.850	0.000	0.000	0.000	0.000
573	A	738	ILE	0	0.043	0.025	115.614	0.007	0.007	0.000	0.000	0.000	0.000
574	A	739	ASN	0	-0.002	-0.012	115.314	-0.003	-0.003	0.000	0.000	0.000	0.000
575	A	740	GLN	0	0.022	0.020	110.896	0.022	0.022	0.000	0.000	0.000	0.000
576	A	741	THR	0	-0.034	-0.015	113.939	0.007	0.007	0.000	0.000	0.000	0.000
577	A	742	LEU	0	0.017	0.014	116.690	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	743	PHE	0	0.004	-0.020	112.906	-0.007	-0.007	0.000	0.000	0.000	0.000
579	A	744	THR	0	-0.029	-0.019	113.229	0.018	0.018	0.000	0.000	0.000	0.000
580	A	745	GLU	-1	-0.818	-0.897	114.709	2.686	2.686	0.000	0.000	0.000	0.000
581	A	746	ILE	0	0.005	0.015	116.411	-0.007	-0.007	0.000	0.000	0.000	0.000
582	A	747	MET	0	-0.008	0.020	110.246	0.008	0.008	0.000	0.000	0.000	0.000
583	A	748	GLU	-1	-0.864	-0.929	114.132	2.858	2.858	0.000	0.000	0.000	0.000
584	A	749	ASN	0	-0.067	-0.043	115.861	-0.025	-0.025	0.000	0.000	0.000	0.000
585	A	750	ILE	0	-0.013	-0.011	114.217	-0.009	-0.009	0.000	0.000	0.000	0.000
586	A	751	LEU	0	-0.026	-0.016	110.657	0.010	0.010	0.000	0.000	0.000	0.000
587	A	752	LEU	0	0.008	0.006	114.559	-0.002	-0.002	0.000	0.000	0.000	0.000
588	A	753	LYS	1	0.825	0.929	117.629	-2.738	-2.738	0.000	0.000	0.000	0.000
589	A	754	LYS	1	0.884	0.940	113.455	-2.860	-2.860	0.000	0.000	0.000	0.000
590	A	755	GLU	-1	-0.827	-0.923	111.307	2.897	2.897	0.000	0.000	0.000	0.000
591	A	756	VAL	0	-0.005	-0.011	109.797	0.020	0.020	0.000	0.000	0.000	0.000
592	A	757	SER	0	0.024	0.017	110.091	0.016	0.016	0.000	0.000	0.000	0.000
593	A	758	SER	0	-0.051	-0.023	108.789	0.002	0.002	0.000	0.000	0.000	0.000
594	A	759	LEU	0	-0.033	-0.008	105.195	0.023	0.023	0.000	0.000	0.000	0.000
595	A	760	MET	0	-0.003	0.013	105.342	0.030	0.030	0.000	0.000	0.000	0.000
596	A	761	SER	0	-0.007	0.007	106.271	-0.005	-0.005	0.000	0.000	0.000	0.000
597	A	762	ALA	0	0.021	0.004	103.337	0.023	0.023	0.000	0.000	0.000	0.000
598	A	763	TYR	0	-0.018	0.005	96.933	0.033	0.033	0.000	0.000	0.000	0.000
599	A	764	TRP	0	-0.056	-0.049	93.043	0.032	0.032	0.000	0.000	0.000	0.000

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