FMO DATABASE

FMODB ID: 89Y1Y

Calculation Name: 1UT9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UT9

Chain ID: A

ChEMBL ID:

UniProt ID: Q6RSN8

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptH
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	605
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14577209.50841
FMO2-HF: Nuclear repulsion	14337387.663925
FMO2-HF: Total energy	-239821.844485
FMO2-MP2: Total energy	-240523.586196

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:208:ILE)

Summations of interaction energy for fragment #1(A:208:ILE)

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.
-2.178	0.878	0.305	-1.279	-2.083	-0.004

Interaction energy analysis for fragmet #1(A:208:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.036

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	210	PRO	0	0.046	0.021	2.892	-3.599	-1.115	0.282	-1.186	-1.580	-0.004
4	A	211	GLN	0	-0.014	-0.012	4.710	0.429	0.574	-0.001	-0.005	-0.139	0.000
5	A	212	PRO	0	-0.018	0.016	6.754	0.017	0.017	0.000	0.000	0.000	0.000
6	A	213	ASP	-1	-0.759	-0.847	10.236	-0.496	-0.496	0.000	0.000	0.000	0.000
7	A	214	VAL	0	-0.077	-0.030	13.090	0.049	0.049	0.000	0.000	0.000	0.000
8	A	215	ARG	1	0.856	0.918	10.101	0.505	0.505	0.000	0.000	0.000	0.000
9	A	216	VAL	0	0.025	-0.010	14.474	0.021	0.021	0.000	0.000	0.000	0.000
10	A	217	ASN	0	0.006	0.007	15.317	0.020	0.020	0.000	0.000	0.000	0.000
11	A	218	GLN	0	-0.013	-0.003	10.158	0.119	0.119	0.000	0.000	0.000	0.000
12	A	219	VAL	0	-0.008	0.024	15.371	0.039	0.039	0.000	0.000	0.000	0.000
13	A	220	GLY	0	0.012	-0.020	18.175	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	221	TYR	0	-0.018	-0.006	20.031	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	222	LEU	0	0.029	0.018	24.467	0.006	0.006	0.000	0.000	0.000	0.000
16	A	223	PRO	0	-0.016	-0.015	28.022	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	224	GLU	-1	-0.919	-0.943	30.239	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	225	GLY	0	0.038	0.014	30.142	0.004	0.004	0.000	0.000	0.000	0.000
19	A	226	LYS	1	0.913	0.963	27.172	0.038	0.038	0.000	0.000	0.000	0.000
20	A	227	LYS	1	0.763	0.883	24.483	0.014	0.014	0.000	0.000	0.000	0.000
21	A	228	VAL	0	0.018	0.013	22.856	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	229	ALA	0	-0.015	0.002	18.341	0.003	0.003	0.000	0.000	0.000	0.000
23	A	230	THR	0	0.001	-0.020	17.212	0.011	0.011	0.000	0.000	0.000	0.000
24	A	231	VAL	0	-0.006	-0.008	16.403	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	232	VAL	0	0.013	0.013	13.015	0.020	0.020	0.000	0.000	0.000	0.000
26	A	233	CYS	0	-0.024	-0.016	15.632	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	234	ASN	0	0.021	-0.004	18.140	0.014	0.014	0.000	0.000	0.000	0.000
28	A	235	SER	0	-0.083	-0.042	20.234	0.020	0.020	0.000	0.000	0.000	0.000
29	A	236	THR	0	0.035	0.007	23.261	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	237	GLN	0	-0.052	-0.018	26.261	0.011	0.011	0.000	0.000	0.000	0.000
31	A	238	PRO	0	0.060	0.041	25.766	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	239	VAL	0	-0.018	0.000	21.513	0.000	0.000	0.000	0.000	0.000	0.000
33	A	240	LYS	1	0.937	0.971	24.981	0.104	0.104	0.000	0.000	0.000	0.000
34	A	241	TRP	0	0.030	0.014	22.290	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	242	GLN	0	-0.023	-0.028	22.591	0.006	0.006	0.000	0.000	0.000	0.000
36	A	243	LEU	0	0.041	0.028	21.834	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	244	LYS	1	0.839	0.917	21.830	0.116	0.116	0.000	0.000	0.000	0.000
38	A	245	ASN	0	0.084	0.041	22.815	0.002	0.002	0.000	0.000	0.000	0.000
39	A	246	ALA	0	0.107	0.043	22.087	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	247	ALA	0	-0.099	-0.043	22.971	0.002	0.002	0.000	0.000	0.000	0.000
41	A	248	GLY	0	0.013	0.013	23.384	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	249	VAL	0	-0.088	-0.046	24.319	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	250	VAL	0	-0.022	-0.017	25.912	0.000	0.000	0.000	0.000	0.000	0.000
44	A	251	VAL	0	-0.045	-0.025	26.447	0.006	0.006	0.000	0.000	0.000	0.000
45	A	252	LEU	0	0.007	0.011	26.962	0.004	0.004	0.000	0.000	0.000	0.000
46	A	253	GLU	-1	-0.982	-0.982	26.903	-0.080	-0.080	0.000	0.000	0.000	0.000
47	A	254	GLY	0	0.037	0.015	27.226	0.009	0.009	0.000	0.000	0.000	0.000
48	A	255	TYR	0	-0.056	-0.035	26.688	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	256	THR	0	-0.014	-0.023	21.883	0.008	0.008	0.000	0.000	0.000	0.000
50	A	257	GLU	-1	-0.907	-0.960	25.043	-0.081	-0.081	0.000	0.000	0.000	0.000
51	A	258	PRO	0	-0.057	-0.026	24.583	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	259	LYS	1	0.914	0.981	23.564	0.113	0.113	0.000	0.000	0.000	0.000
53	A	260	GLY	0	0.013	0.006	24.085	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	261	LEU	0	-0.048	-0.023	20.346	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	262	ASP	-1	-0.763	-0.866	19.665	-0.140	-0.140	0.000	0.000	0.000	0.000
56	A	263	LYS	1	0.948	0.976	20.528	0.078	0.078	0.000	0.000	0.000	0.000
57	A	264	ASP	-1	-0.725	-0.826	19.748	-0.108	-0.108	0.000	0.000	0.000	0.000
58	A	265	SER	0	-0.036	-0.043	15.676	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	266	GLN	0	-0.085	-0.056	15.984	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	267	ASP	-1	-0.754	-0.835	14.222	-0.412	-0.412	0.000	0.000	0.000	0.000
61	A	268	TYR	0	-0.040	-0.028	17.075	0.041	0.041	0.000	0.000	0.000	0.000
62	A	269	VAL	0	0.014	0.008	17.327	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	270	HIS	0	0.000	0.023	19.798	0.027	0.027	0.000	0.000	0.000	0.000
64	A	271	TRP	0	-0.025	-0.015	20.721	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	272	LEU	0	-0.004	-0.011	20.707	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	273	ASP	-1	-0.800	-0.884	23.248	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	274	PHE	0	-0.037	-0.032	21.933	0.000	0.000	0.000	0.000	0.000	0.000
68	A	275	SER	0	0.024	-0.007	26.928	0.010	0.010	0.000	0.000	0.000	0.000
69	A	276	ASP	-1	-0.927	-0.949	28.957	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	277	PHE	0	-0.099	-0.041	27.108	0.003	0.003	0.000	0.000	0.000	0.000
71	A	278	ALA	0	0.081	0.033	29.179	0.002	0.002	0.000	0.000	0.000	0.000
72	A	279	THR	0	-0.075	-0.038	30.071	0.006	0.006	0.000	0.000	0.000	0.000
73	A	280	GLU	-1	-0.837	-0.917	28.679	0.042	0.042	0.000	0.000	0.000	0.000
74	A	281	GLY	0	-0.059	-0.030	26.943	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	282	ILE	0	-0.037	-0.010	22.094	0.002	0.002	0.000	0.000	0.000	0.000
76	A	283	GLY	0	0.018	0.000	19.717	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	284	TYR	0	-0.105	-0.072	20.657	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	285	TYR	0	-0.023	0.003	17.070	0.013	0.013	0.000	0.000	0.000	0.000
79	A	286	PHE	0	0.020	0.006	17.930	0.001	0.001	0.000	0.000	0.000	0.000
80	A	287	GLU	-1	-0.826	-0.903	17.578	-0.172	-0.172	0.000	0.000	0.000	0.000
81	A	288	LEU	0	-0.005	-0.009	17.283	0.024	0.024	0.000	0.000	0.000	0.000
82	A	289	PRO	0	-0.015	-0.002	20.024	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	290	THR	0	-0.039	-0.032	22.357	0.001	0.001	0.000	0.000	0.000	0.000
84	A	291	VAL	0	-0.016	0.006	17.492	0.004	0.004	0.000	0.000	0.000	0.000
85	A	292	ASN	0	-0.055	-0.027	19.051	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	293	SER	0	-0.034	-0.051	14.096	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	294	PRO	0	-0.020	-0.006	10.815	0.048	0.048	0.000	0.000	0.000	0.000
88	A	295	THR	0	-0.017	-0.018	8.425	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	296	ASN	0	0.011	0.033	11.667	0.006	0.006	0.000	0.000	0.000	0.000
90	A	297	TYR	0	-0.003	-0.016	9.335	0.023	0.023	0.000	0.000	0.000	0.000
91	A	298	SER	0	-0.017	-0.009	13.621	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	299	HIS	0	-0.041	-0.034	8.046	0.052	0.052	0.000	0.000	0.000	0.000
93	A	300	PRO	0	-0.020	-0.023	13.272	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	301	PHE	0	0.029	0.036	16.129	0.017	0.017	0.000	0.000	0.000	0.000
95	A	302	ASP	-1	-0.777	-0.893	18.817	0.104	0.104	0.000	0.000	0.000	0.000
96	A	303	ILE	0	-0.051	-0.015	22.253	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	304	ARG	1	0.843	0.890	21.363	-0.118	-0.118	0.000	0.000	0.000	0.000
98	A	305	LYS	1	0.982	0.972	27.392	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	306	ASP	-1	-0.799	-0.872	26.959	0.097	0.097	0.000	0.000	0.000	0.000
100	A	307	ILE	0	-0.074	-0.017	22.263	0.015	0.015	0.000	0.000	0.000	0.000
101	A	308	TYR	0	0.036	-0.010	22.344	0.012	0.012	0.000	0.000	0.000	0.000
102	A	309	THR	0	-0.055	-0.042	25.635	0.003	0.003	0.000	0.000	0.000	0.000
103	A	310	GLN	0	-0.026	-0.015	24.364	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	311	MET	0	0.012	0.022	20.250	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	312	LYS	1	0.809	0.912	23.962	-0.087	-0.087	0.000	0.000	0.000	0.000
106	A	313	TYR	0	-0.026	-0.019	27.229	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	314	ASP	-1	-0.821	-0.896	22.588	0.203	0.203	0.000	0.000	0.000	0.000
108	A	315	ALA	0	-0.010	0.002	24.265	0.004	0.004	0.000	0.000	0.000	0.000
109	A	316	LEU	0	-0.017	-0.018	25.148	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	317	ALA	0	0.025	0.019	26.145	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	318	PHE	0	-0.002	-0.001	22.996	0.003	0.003	0.000	0.000	0.000	0.000
112	A	319	PHE	0	0.001	-0.010	26.018	0.001	0.001	0.000	0.000	0.000	0.000
113	A	320	TYR	0	0.095	0.052	29.566	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	321	HIS	0	-0.012	-0.011	25.576	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	322	LYS	1	0.841	0.946	23.956	-0.162	-0.162	0.000	0.000	0.000	0.000
116	A	323	ARG	1	0.757	0.877	28.970	-0.101	-0.101	0.000	0.000	0.000	0.000
117	A	324	SER	0	-0.042	-0.026	32.595	0.004	0.004	0.000	0.000	0.000	0.000
118	A	325	GLY	0	-0.028	-0.040	34.643	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	326	ILE	0	-0.015	-0.014	35.039	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	327	PRO	0	-0.023	-0.010	34.746	0.005	0.005	0.000	0.000	0.000	0.000
121	A	328	ILE	0	-0.016	0.017	28.789	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	329	GLU	-1	-0.899	-0.964	31.790	0.113	0.113	0.000	0.000	0.000	0.000
123	A	330	MET	0	-0.110	0.023	28.756	0.007	0.007	0.000	0.000	0.000	0.000
124	A	331	PRO	0	0.000	-0.029	32.190	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	332	TYR	0	0.057	0.016	31.016	0.008	0.008	0.000	0.000	0.000	0.000
126	A	333	ALA	0	0.002	-0.010	28.146	0.005	0.005	0.000	0.000	0.000	0.000
127	A	334	GLY	0	0.023	0.000	26.542	0.015	0.015	0.000	0.000	0.000	0.000
128	A	335	GLY	0	0.012	-0.015	24.976	0.015	0.015	0.000	0.000	0.000	0.000
129	A	336	GLU	-1	-0.958	-0.978	26.066	0.194	0.194	0.000	0.000	0.000	0.000
130	A	337	GLN	0	0.038	0.019	20.829	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	338	TRP	0	-0.106	-0.059	19.473	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	339	THR	0	-0.034	-0.006	25.274	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	340	ARG	1	0.804	0.895	28.054	-0.133	-0.133	0.000	0.000	0.000	0.000
134	A	341	PRO	0	0.018	0.014	30.606	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	342	ALA	0	0.001	0.008	33.141	0.004	0.004	0.000	0.000	0.000	0.000
136	A	343	GLY	0	0.000	0.000	33.735	0.001	0.001	0.000	0.000	0.000	0.000
137	A	344	HIS	0	0.066	0.049	32.512	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	345	ILE	0	0.004	0.013	37.223	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	346	GLY	0	-0.060	-0.029	40.324	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	347	ILE	0	-0.041	-0.018	39.828	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	348	GLU	-1	-0.847	-0.897	39.251	0.067	0.067	0.000	0.000	0.000	0.000
142	A	349	PRO	0	-0.109	-0.075	35.481	0.004	0.004	0.000	0.000	0.000	0.000
143	A	350	ASN	0	0.011	-0.007	34.333	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	351	LYS	1	0.880	0.960	37.661	-0.065	-0.065	0.000	0.000	0.000	0.000
145	A	352	GLY	0	0.033	0.026	39.536	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	353	ASP	-1	-0.773	-0.896	37.675	0.074	0.074	0.000	0.000	0.000	0.000
147	A	354	THR	0	0.014	-0.007	40.875	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	355	ASN	0	-0.047	-0.022	44.215	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	356	VAL	0	0.006	0.020	41.126	0.000	0.000	0.000	0.000	0.000	0.000
150	A	357	PRO	0	0.000	0.000	43.682	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	358	THR	0	0.017	0.002	44.067	0.002	0.002	0.000	0.000	0.000	0.000
152	A	359	TRP	0	-0.081	-0.057	36.652	0.001	0.001	0.000	0.000	0.000	0.000
153	A	360	PRO	0	0.007	0.009	42.302	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	361	GLN	0	0.014	-0.015	44.748	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	362	ASP	-1	-0.904	-0.946	45.714	0.023	0.023	0.000	0.000	0.000	0.000
156	A	363	ASP	-1	-0.861	-0.897	39.774	0.032	0.032	0.000	0.000	0.000	0.000
157	A	364	GLU	-1	-0.928	-0.954	40.050	0.015	0.015	0.000	0.000	0.000	0.000
158	A	365	TYR	0	0.023	-0.004	37.207	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	366	ALA	0	0.002	0.011	40.194	0.003	0.003	0.000	0.000	0.000	0.000
160	A	367	GLY	0	0.025	0.027	42.723	0.001	0.001	0.000	0.000	0.000	0.000
161	A	368	ILE	0	-0.061	-0.031	43.680	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	369	PRO	0	0.009	-0.010	47.101	0.001	0.001	0.000	0.000	0.000	0.000
163	A	370	GLN	0	-0.009	0.004	44.353	0.001	0.001	0.000	0.000	0.000	0.000
164	A	371	LYS	1	0.927	0.969	49.748	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	372	ASN	0	-0.023	0.002	50.311	0.002	0.002	0.000	0.000	0.000	0.000
166	A	373	TYR	0	-0.034	-0.036	48.218	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	374	THR	0	-0.017	-0.014	47.680	0.000	0.000	0.000	0.000	0.000	0.000
168	A	375	LYS	1	0.813	0.914	45.746	-0.039	-0.039	0.000	0.000	0.000	0.000
169	A	376	ASP	-1	-0.857	-0.900	44.769	0.056	0.056	0.000	0.000	0.000	0.000
170	A	377	VAL	0	-0.005	-0.032	40.871	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	378	THR	0	-0.050	-0.032	40.114	0.004	0.004	0.000	0.000	0.000	0.000
172	A	379	GLY	0	0.033	0.020	38.387	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	380	GLY	0	0.086	0.033	36.804	0.000	0.000	0.000	0.000	0.000	0.000
174	A	381	TRP	0	-0.036	-0.024	31.243	0.004	0.004	0.000	0.000	0.000	0.000
175	A	382	TYR	0	-0.099	-0.068	29.172	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	383	ASP	-1	-0.815	-0.879	29.095	0.077	0.077	0.000	0.000	0.000	0.000
177	A	384	ALA	0	0.063	0.021	24.473	0.001	0.001	0.000	0.000	0.000	0.000
178	A	385	GLY	0	0.024	0.043	22.628	0.012	0.012	0.000	0.000	0.000	0.000
179	A	386	ASP	-1	-0.853	-0.917	23.510	0.096	0.096	0.000	0.000	0.000	0.000
180	A	387	HIS	0	-0.006	-0.010	26.740	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	388	GLY	0	-0.006	0.001	30.178	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	389	LYS	1	0.820	0.913	31.700	-0.067	-0.067	0.000	0.000	0.000	0.000
183	A	390	TYR	0	-0.055	-0.056	30.147	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	391	VAL	0	0.036	0.033	35.309	0.002	0.002	0.000	0.000	0.000	0.000
185	A	392	VAL	0	-0.009	-0.002	34.807	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	393	ASN	0	-0.017	-0.030	28.997	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	394	GLY	0	0.078	0.040	32.768	0.003	0.003	0.000	0.000	0.000	0.000
188	A	395	GLY	0	-0.033	-0.016	34.416	0.001	0.001	0.000	0.000	0.000	0.000
189	A	396	ILE	0	0.016	0.006	31.906	0.001	0.001	0.000	0.000	0.000	0.000
190	A	397	ALA	0	0.005	0.018	31.241	0.000	0.000	0.000	0.000	0.000	0.000
191	A	398	VAL	0	0.035	0.010	32.664	0.002	0.002	0.000	0.000	0.000	0.000
192	A	399	TRP	0	-0.015	-0.017	35.459	0.000	0.000	0.000	0.000	0.000	0.000
193	A	400	THR	0	-0.036	-0.031	31.292	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	401	LEU	0	0.006	-0.004	31.107	0.000	0.000	0.000	0.000	0.000	0.000
195	A	402	MET	0	-0.034	-0.007	34.767	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	403	ASN	0	0.053	0.065	36.692	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	404	MET	0	-0.011	0.020	31.623	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	405	TYR	0	0.027	0.011	36.316	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	406	GLU	-1	-0.810	-0.895	38.876	0.029	0.029	0.000	0.000	0.000	0.000
200	A	407	ARG	1	0.765	0.854	36.748	-0.035	-0.035	0.000	0.000	0.000	0.000
201	A	408	ALA	0	0.011	0.007	38.242	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	409	LYS	1	0.984	1.002	40.220	-0.035	-0.035	0.000	0.000	0.000	0.000
203	A	410	ILE	0	-0.062	-0.025	43.698	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	411	ARG	1	0.876	0.941	39.801	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	412	GLY	0	-0.012	0.002	43.675	0.000	0.000	0.000	0.000	0.000	0.000
206	A	413	LEU	0	-0.034	-0.025	38.363	0.001	0.001	0.000	0.000	0.000	0.000
207	A	414	ASP	-1	-0.884	-0.953	40.087	0.044	0.044	0.000	0.000	0.000	0.000
208	A	415	ASN	0	-0.024	-0.013	41.916	0.002	0.002	0.000	0.000	0.000	0.000
209	A	416	TRP	0	0.007	-0.008	32.916	0.003	0.003	0.000	0.000	0.000	0.000
210	A	417	GLY	0	0.008	0.002	34.918	0.000	0.000	0.000	0.000	0.000	0.000
211	A	418	PRO	0	0.001	-0.009	32.614	0.001	0.001	0.000	0.000	0.000	0.000
212	A	419	TYR	0	-0.023	-0.011	34.827	0.000	0.000	0.000	0.000	0.000	0.000
213	A	420	ARG	1	0.961	0.996	38.316	-0.070	-0.070	0.000	0.000	0.000	0.000
214	A	421	ASP	-1	-0.813	-0.895	39.353	0.066	0.066	0.000	0.000	0.000	0.000
215	A	422	GLY	0	0.004	-0.001	39.108	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	423	GLY	0	-0.118	-0.052	36.711	0.003	0.003	0.000	0.000	0.000	0.000
217	A	424	MET	0	-0.077	0.019	33.033	0.006	0.006	0.000	0.000	0.000	0.000
218	A	425	ASN	0	0.000	0.002	30.258	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	426	ILE	0	0.006	-0.005	32.525	0.009	0.009	0.000	0.000	0.000	0.000
220	A	427	PRO	0	0.009	-0.015	34.988	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	428	GLU	-1	-0.914	-0.946	38.122	0.076	0.076	0.000	0.000	0.000	0.000
222	A	429	GLN	0	-0.071	-0.003	35.836	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	430	ASN	0	-0.052	-0.034	39.509	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	431	ASN	0	-0.050	-0.030	42.949	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	432	GLY	0	-0.041	-0.012	45.152	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	433	TYR	0	-0.073	-0.049	43.611	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	434	PRO	0	0.000	0.005	41.234	0.003	0.003	0.000	0.000	0.000	0.000
228	A	435	ASP	-1	-0.617	-0.821	36.823	0.078	0.078	0.000	0.000	0.000	0.000
229	A	436	ILE	0	-0.048	-0.077	34.026	0.003	0.003	0.000	0.000	0.000	0.000
230	A	437	LEU	0	-0.030	-0.027	36.723	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	438	ASP	-1	-0.739	-0.867	38.703	0.063	0.063	0.000	0.000	0.000	0.000
232	A	439	GLU	-1	-0.824	-0.898	32.882	0.099	0.099	0.000	0.000	0.000	0.000
233	A	440	ALA	0	-0.005	-0.015	36.306	0.000	0.000	0.000	0.000	0.000	0.000
234	A	441	ARG	1	0.802	0.904	37.615	-0.052	-0.052	0.000	0.000	0.000	0.000
235	A	442	TRP	0	0.003	0.009	35.981	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	443	GLU	-1	-0.826	-0.921	35.648	0.068	0.068	0.000	0.000	0.000	0.000
237	A	444	ILE	0	-0.031	-0.016	37.936	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	445	GLU	-1	-0.881	-0.967	41.410	0.047	0.047	0.000	0.000	0.000	0.000
239	A	446	PHE	0	-0.046	-0.016	37.435	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	447	PHE	0	0.006	-0.008	37.520	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	448	LYS	1	0.879	0.956	42.302	-0.044	-0.044	0.000	0.000	0.000	0.000
242	A	449	LYS	1	0.875	0.968	43.259	-0.056	-0.056	0.000	0.000	0.000	0.000
243	A	450	MET	0	-0.031	-0.004	39.557	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	451	GLN	0	-0.043	-0.008	44.391	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	452	VAL	0	0.000	0.012	47.615	0.001	0.001	0.000	0.000	0.000	0.000
246	A	453	THR	0	-0.012	-0.014	50.152	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	454	GLU	-1	-0.848	-0.956	53.547	0.021	0.021	0.000	0.000	0.000	0.000
248	A	455	LYS	1	0.885	0.933	55.889	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	456	GLU	-1	-0.847	-0.899	50.533	0.034	0.034	0.000	0.000	0.000	0.000
250	A	457	ASP	-1	-0.812	-0.907	53.036	0.022	0.022	0.000	0.000	0.000	0.000
251	A	458	PRO	0	0.024	0.016	54.932	0.000	0.000	0.000	0.000	0.000	0.000
252	A	459	SER	0	-0.150	-0.083	55.366	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	460	ILE	0	-0.021	-0.025	49.744	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	461	ALA	0	0.029	0.035	51.951	0.001	0.001	0.000	0.000	0.000	0.000
255	A	462	GLY	0	-0.013	-0.011	51.738	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	463	MET	0	-0.026	0.000	47.712	0.000	0.000	0.000	0.000	0.000	0.000
257	A	464	VAL	0	0.015	0.003	43.121	0.001	0.001	0.000	0.000	0.000	0.000
258	A	465	HIS	0	-0.010	-0.016	42.443	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	466	HIS	1	0.829	0.910	36.596	-0.031	-0.031	0.000	0.000	0.000	0.000
260	A	467	LYS	1	0.813	0.884	34.138	-0.042	-0.042	0.000	0.000	0.000	0.000
261	A	468	ILE	0	-0.007	0.008	36.856	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	469	HIS	0	0.045	0.026	33.280	0.002	0.002	0.000	0.000	0.000	0.000
263	A	470	ASP	-1	-0.762	-0.833	31.628	0.078	0.078	0.000	0.000	0.000	0.000
264	A	471	PHE	0	-0.009	0.007	34.717	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	472	ARG	1	0.791	0.883	33.015	-0.043	-0.043	0.000	0.000	0.000	0.000
266	A	473	TRP	0	0.083	0.047	27.400	0.008	0.008	0.000	0.000	0.000	0.000
267	A	474	THR	0	-0.019	-0.002	28.201	0.001	0.001	0.000	0.000	0.000	0.000
268	A	475	ALA	0	-0.026	-0.017	23.855	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	476	LEU	0	0.019	0.004	18.371	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	477	GLY	0	-0.020	-0.005	22.142	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	478	MET	0	-0.070	-0.036	22.750	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	479	LEU	0	-0.010	-0.008	25.729	0.005	0.005	0.000	0.000	0.000	0.000
273	A	480	PRO	0	0.048	0.025	27.944	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	481	HIS	0	0.030	0.015	30.719	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	482	GLU	-1	-0.913	-0.955	28.586	0.141	0.141	0.000	0.000	0.000	0.000
276	A	483	ASH	0	-0.063	-0.068	31.239	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	484	PRO	0	0.004	0.003	32.086	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	485	GLN	0	-0.027	-0.008	32.809	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	486	PRO	0	-0.021	-0.020	35.721	0.001	0.001	0.000	0.000	0.000	0.000
280	A	487	ARG	1	0.819	0.895	33.370	-0.074	-0.074	0.000	0.000	0.000	0.000
281	A	488	TYR	0	-0.005	-0.017	38.849	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	489	LEU	0	0.022	0.007	39.658	0.002	0.002	0.000	0.000	0.000	0.000
283	A	490	ARG	1	0.844	0.914	37.820	-0.035	-0.035	0.000	0.000	0.000	0.000
284	A	491	PRO	0	0.048	0.039	41.145	0.001	0.001	0.000	0.000	0.000	0.000
285	A	492	VAL	0	0.006	0.009	42.826	0.001	0.001	0.000	0.000	0.000	0.000
286	A	493	SER	0	0.012	0.024	41.710	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	494	THR	0	0.016	-0.010	43.952	0.002	0.002	0.000	0.000	0.000	0.000
288	A	495	ALA	0	0.119	0.061	40.003	0.001	0.001	0.000	0.000	0.000	0.000
289	A	496	ALA	0	-0.026	-0.005	40.650	0.001	0.001	0.000	0.000	0.000	0.000
290	A	497	THR	0	0.000	-0.012	41.599	0.002	0.002	0.000	0.000	0.000	0.000
291	A	498	LEU	0	0.022	0.017	43.790	0.001	0.001	0.000	0.000	0.000	0.000
292	A	499	ASN	0	0.026	0.005	37.999	0.003	0.003	0.000	0.000	0.000	0.000
293	A	500	PHE	0	-0.029	0.003	41.348	0.002	0.002	0.000	0.000	0.000	0.000
294	A	501	ALA	0	0.001	-0.010	43.548	0.001	0.001	0.000	0.000	0.000	0.000
295	A	502	ALA	0	0.023	0.010	42.299	0.000	0.000	0.000	0.000	0.000	0.000
296	A	503	THR	0	-0.009	-0.017	39.245	0.001	0.001	0.000	0.000	0.000	0.000
297	A	504	LEU	0	0.009	0.008	42.485	0.002	0.002	0.000	0.000	0.000	0.000
298	A	505	ALA	0	0.030	0.024	45.556	0.000	0.000	0.000	0.000	0.000	0.000
299	A	506	GLN	0	0.022	0.026	39.638	0.001	0.001	0.000	0.000	0.000	0.000
300	A	507	SER	0	0.012	-0.025	43.522	0.001	0.001	0.000	0.000	0.000	0.000
301	A	508	ALA	0	-0.032	-0.017	44.800	0.000	0.000	0.000	0.000	0.000	0.000
302	A	509	ARG	1	0.724	0.821	44.256	-0.029	-0.029	0.000	0.000	0.000	0.000
303	A	510	LEU	0	-0.061	-0.026	42.224	0.000	0.000	0.000	0.000	0.000	0.000
304	A	511	TRP	0	0.024	0.010	42.561	0.000	0.000	0.000	0.000	0.000	0.000
305	A	512	LYS	1	0.873	0.947	47.700	-0.027	-0.027	0.000	0.000	0.000	0.000
306	A	513	ASP	-1	-0.933	-0.974	50.664	0.029	0.029	0.000	0.000	0.000	0.000
307	A	514	TYR	0	-0.036	-0.003	46.233	0.000	0.000	0.000	0.000	0.000	0.000
308	A	515	ASP	-1	-0.801	-0.908	48.954	0.043	0.043	0.000	0.000	0.000	0.000
309	A	516	PRO	0	0.026	0.011	50.752	0.000	0.000	0.000	0.000	0.000	0.000
310	A	517	THR	0	-0.028	-0.013	53.462	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	518	PHE	0	0.053	0.033	44.519	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	519	ALA	0	0.015	0.017	49.571	0.000	0.000	0.000	0.000	0.000	0.000
313	A	520	ALA	0	-0.012	-0.017	50.564	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	521	ASP	-1	-0.872	-0.943	50.856	0.034	0.034	0.000	0.000	0.000	0.000
315	A	522	CYS	0	-0.068	-0.015	47.129	0.000	0.000	0.000	0.000	0.000	0.000
316	A	523	LEU	0	0.011	0.009	49.355	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	524	GLU	-1	-0.915	-0.957	51.712	0.026	0.026	0.000	0.000	0.000	0.000
318	A	525	LYS	1	0.860	0.930	49.836	-0.032	-0.032	0.000	0.000	0.000	0.000
319	A	526	ALA	0	0.035	0.022	48.528	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	527	GLU	-1	-0.812	-0.886	49.768	0.020	0.020	0.000	0.000	0.000	0.000
321	A	528	ILE	0	-0.044	-0.012	52.685	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	529	ALA	0	0.006	0.006	48.203	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	530	TRP	0	-0.004	0.004	48.789	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	531	GLN	0	-0.010	-0.015	51.084	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	532	ALA	0	-0.037	-0.004	51.512	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	533	ALA	0	0.043	-0.001	48.710	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	534	LEU	0	-0.012	-0.001	50.383	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	535	LYS	1	0.886	0.953	53.177	-0.016	-0.016	0.000	0.000	0.000	0.000
329	A	536	HIS	1	0.792	0.903	50.834	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	537	PRO	0	0.058	0.037	49.322	0.001	0.001	0.000	0.000	0.000	0.000
331	A	538	ASP	-1	-0.867	-0.918	47.684	0.009	0.009	0.000	0.000	0.000	0.000
332	A	539	ILE	0	-0.063	-0.026	45.623	0.000	0.000	0.000	0.000	0.000	0.000
333	A	540	TYR	0	0.051	0.028	41.932	0.001	0.001	0.000	0.000	0.000	0.000
334	A	541	ALA	0	-0.042	-0.015	38.454	0.001	0.001	0.000	0.000	0.000	0.000
335	A	542	GLU	-1	-0.827	-0.930	39.277	0.021	0.021	0.000	0.000	0.000	0.000
336	A	543	TYR	0	-0.009	-0.008	30.692	0.002	0.002	0.000	0.000	0.000	0.000
337	A	544	THR	0	-0.042	-0.028	34.649	0.001	0.001	0.000	0.000	0.000	0.000
338	A	545	PRO	0	0.013	0.013	32.268	0.001	0.001	0.000	0.000	0.000	0.000
339	A	546	GLY	0	0.036	0.014	28.601	0.003	0.003	0.000	0.000	0.000	0.000
340	A	547	SER	0	-0.037	-0.021	28.146	0.006	0.006	0.000	0.000	0.000	0.000
341	A	548	GLY	0	-0.032	-0.018	30.000	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	549	GLY	0	0.023	0.021	32.610	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	550	PRO	0	-0.006	-0.024	33.737	0.004	0.004	0.000	0.000	0.000	0.000
344	A	551	GLY	0	-0.017	0.003	31.558	0.000	0.000	0.000	0.000	0.000	0.000
345	A	552	GLY	0	0.034	-0.003	30.581	0.007	0.007	0.000	0.000	0.000	0.000
346	A	553	GLY	0	0.009	0.021	30.057	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	554	PRO	0	-0.021	-0.006	30.649	0.001	0.001	0.000	0.000	0.000	0.000
348	A	555	TYR	0	-0.017	-0.028	28.998	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	556	ASN	0	-0.034	-0.023	33.692	0.002	0.002	0.000	0.000	0.000	0.000
350	A	557	ASP	-1	-0.814	-0.928	35.438	0.013	0.013	0.000	0.000	0.000	0.000
351	A	558	ASP	-1	-1.008	-0.993	38.060	0.005	0.005	0.000	0.000	0.000	0.000
352	A	559	TYR	0	-0.058	-0.056	40.664	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	560	VAL	0	0.078	0.035	41.182	0.001	0.001	0.000	0.000	0.000	0.000
354	A	561	GLY	0	-0.043	-0.016	43.537	0.001	0.001	0.000	0.000	0.000	0.000
355	A	562	ASP	-1	-0.785	-0.890	39.470	0.013	0.013	0.000	0.000	0.000	0.000
356	A	563	GLU	-1	-0.810	-0.915	39.259	0.020	0.020	0.000	0.000	0.000	0.000
357	A	564	PHE	0	-0.042	-0.016	42.794	0.002	0.002	0.000	0.000	0.000	0.000
358	A	565	TYR	0	-0.029	-0.020	43.399	0.000	0.000	0.000	0.000	0.000	0.000
359	A	566	TRP	0	0.015	0.008	38.384	0.001	0.001	0.000	0.000	0.000	0.000
360	A	567	ALA	0	0.016	-0.005	43.767	0.001	0.001	0.000	0.000	0.000	0.000
361	A	568	ALA	0	-0.016	-0.001	45.981	0.001	0.001	0.000	0.000	0.000	0.000
362	A	569	CYS	0	-0.048	-0.017	45.361	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	570	GLU	-1	-0.741	-0.812	42.731	0.028	0.028	0.000	0.000	0.000	0.000
364	A	571	LEU	0	0.022	0.003	46.679	0.001	0.001	0.000	0.000	0.000	0.000
365	A	572	TYR	0	-0.041	-0.003	50.096	0.000	0.000	0.000	0.000	0.000	0.000
366	A	573	VAL	0	-0.020	-0.002	47.717	0.000	0.000	0.000	0.000	0.000	0.000
367	A	574	THR	0	-0.070	-0.044	48.703	0.000	0.000	0.000	0.000	0.000	0.000
368	A	575	THR	0	-0.065	-0.048	51.074	0.000	0.000	0.000	0.000	0.000	0.000
369	A	576	GLY	0	-0.006	0.009	54.012	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	577	LYS	1	0.821	0.908	55.830	-0.020	-0.020	0.000	0.000	0.000	0.000
371	A	578	ASP	-1	-0.883	-0.956	56.425	0.011	0.011	0.000	0.000	0.000	0.000
372	A	579	GLU	-1	-0.971	-0.988	55.932	0.015	0.015	0.000	0.000	0.000	0.000
373	A	580	TYR	0	-0.012	-0.039	52.157	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	581	LYS	1	0.975	0.997	52.999	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	582	ASN	0	-0.017	-0.029	54.378	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	583	TYR	0	0.008	0.013	49.185	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	584	LEU	0	-0.013	-0.007	49.246	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	585	MET	0	-0.042	-0.028	50.426	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	586	ASN	0	-0.099	-0.049	52.914	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	587	SER	0	-0.002	0.025	47.199	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	588	PRO	0	0.003	-0.007	47.051	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	589	HIS	0	-0.006	0.017	42.779	0.000	0.000	0.000	0.000	0.000	0.000
383	A	590	TYR	0	-0.062	-0.091	45.097	0.001	0.001	0.000	0.000	0.000	0.000
384	A	591	LEU	0	-0.060	-0.034	45.753	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	592	GLU	-1	-0.830	-0.891	40.949	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	593	MET	0	-0.018	0.003	37.351	0.003	0.003	0.000	0.000	0.000	0.000
387	A	594	PRO	0	-0.017	0.010	35.828	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	595	ALA	0	0.015	0.004	34.490	0.001	0.001	0.000	0.000	0.000	0.000
389	A	596	LYS	1	0.828	0.895	32.439	0.028	0.028	0.000	0.000	0.000	0.000
390	A	597	MET	0	-0.042	0.013	30.766	0.002	0.002	0.000	0.000	0.000	0.000
391	A	598	GLY	0	0.047	0.074	34.994	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	603	ALA	0	-0.055	0.002	35.257	0.000	0.000	0.000	0.000	0.000	0.000
393	A	604	ASN	0	0.103	-0.047	34.527	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	605	GLY	0	0.039	0.018	35.286	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	606	GLU	-1	-1.000	-1.007	29.854	0.010	0.010	0.000	0.000	0.000	0.000
396	A	607	ASP	-1	-0.752	-0.840	30.802	0.006	0.006	0.000	0.000	0.000	0.000
397	A	608	ASN	0	-0.108	-0.042	32.299	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	609	GLY	0	0.035	0.018	32.785	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	610	LEU	0	-0.027	0.005	27.633	-0.007	-0.007	0.000	0.000	0.000	0.000
400	A	611	TRP	0	-0.080	-0.035	27.823	0.005	0.005	0.000	0.000	0.000	0.000
401	A	612	GLY	0	0.053	0.011	28.543	0.002	0.002	0.000	0.000	0.000	0.000
402	A	613	CYS	0	-0.090	-0.028	30.545	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	614	PHE	0	0.020	-0.010	32.265	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	615	THR	0	-0.023	-0.038	30.081	0.002	0.002	0.000	0.000	0.000	0.000
405	A	616	TRP	0	-0.019	-0.029	29.247	0.002	0.002	0.000	0.000	0.000	0.000
406	A	617	GLY	0	-0.009	-0.006	33.127	0.001	0.001	0.000	0.000	0.000	0.000
407	A	618	THR	0	-0.005	0.014	34.345	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	619	THR	0	-0.008	-0.034	35.726	0.000	0.000	0.000	0.000	0.000	0.000
409	A	620	GLN	0	0.019	0.003	37.876	0.003	0.003	0.000	0.000	0.000	0.000
410	A	621	GLY	0	0.017	-0.015	37.780	0.000	0.000	0.000	0.000	0.000	0.000
411	A	622	LEU	0	0.013	0.015	35.074	0.000	0.000	0.000	0.000	0.000	0.000
412	A	623	GLY	0	0.046	0.017	38.901	0.001	0.001	0.000	0.000	0.000	0.000
413	A	624	THR	0	-0.046	-0.045	41.184	0.000	0.000	0.000	0.000	0.000	0.000
414	A	625	ILE	0	0.002	0.012	36.310	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	626	THR	0	-0.042	-0.050	40.905	0.001	0.001	0.000	0.000	0.000	0.000
416	A	627	LEU	0	-0.036	-0.016	43.407	0.000	0.000	0.000	0.000	0.000	0.000
417	A	628	ALA	0	-0.041	-0.015	42.843	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	629	LEU	0	-0.025	-0.004	40.977	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	630	VAL	0	-0.011	0.002	44.252	0.000	0.000	0.000	0.000	0.000	0.000
420	A	631	GLU	-1	-0.972	-0.970	46.962	0.015	0.015	0.000	0.000	0.000	0.000
421	A	632	ASN	0	0.032	-0.013	49.235	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	633	GLY	0	0.042	0.004	52.543	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	634	LEU	0	-0.076	-0.018	50.323	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	635	PRO	0	-0.008	-0.001	54.402	0.000	0.000	0.000	0.000	0.000	0.000
425	A	636	ALA	0	0.071	0.028	53.693	0.000	0.000	0.000	0.000	0.000	0.000
426	A	637	THR	0	-0.019	-0.024	52.488	0.000	0.000	0.000	0.000	0.000	0.000
427	A	638	ASP	-1	-0.804	-0.833	51.330	0.003	0.003	0.000	0.000	0.000	0.000
428	A	639	ILE	0	0.041	0.023	48.134	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	640	GLN	0	-0.024	-0.009	47.234	0.001	0.001	0.000	0.000	0.000	0.000
430	A	641	LYS	1	0.923	0.957	47.141	0.003	0.003	0.000	0.000	0.000	0.000
431	A	642	ALA	0	0.047	0.034	44.636	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	643	ARG	1	0.879	0.940	43.124	-0.012	-0.012	0.000	0.000	0.000	0.000
433	A	644	ASN	0	-0.025	-0.020	42.531	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	645	ASN	0	-0.092	-0.063	42.085	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	646	ILE	0	0.031	0.024	37.854	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	647	ALA	0	0.033	0.023	37.797	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	648	LYS	1	0.939	0.976	38.256	0.010	0.010	0.000	0.000	0.000	0.000
438	A	649	ALA	0	-0.051	-0.025	35.679	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	650	ALA	0	0.057	0.019	33.738	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	651	ASP	-1	-0.860	-0.925	33.534	-0.018	-0.018	0.000	0.000	0.000	0.000
441	A	652	ARG	1	0.882	0.932	34.097	0.020	0.020	0.000	0.000	0.000	0.000
442	A	653	TRP	0	-0.021	-0.012	29.680	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	654	LEU	0	0.012	0.008	29.492	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	655	GLU	-1	-0.926	-0.953	30.511	-0.053	-0.053	0.000	0.000	0.000	0.000
445	A	656	ASN	0	-0.055	-0.047	27.647	-0.007	-0.007	0.000	0.000	0.000	0.000
446	A	657	ILE	0	-0.050	-0.008	25.512	-0.008	-0.008	0.000	0.000	0.000	0.000
447	A	658	GLU	-1	-0.853	-0.928	26.063	-0.066	-0.066	0.000	0.000	0.000	0.000
448	A	659	GLU	-1	-0.953	-0.976	27.928	-0.066	-0.066	0.000	0.000	0.000	0.000
449	A	660	GLN	0	-0.091	-0.047	22.614	-0.022	-0.022	0.000	0.000	0.000	0.000
450	A	661	GLY	0	0.032	0.012	20.900	0.001	0.001	0.000	0.000	0.000	0.000
451	A	662	TYR	0	-0.099	-0.045	14.432	-0.012	-0.012	0.000	0.000	0.000	0.000
452	A	663	ARG	1	0.713	0.847	19.640	0.080	0.080	0.000	0.000	0.000	0.000
453	A	664	LEU	0	0.022	0.011	19.797	0.013	0.013	0.000	0.000	0.000	0.000
454	A	665	PRO	0	0.049	0.016	22.864	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	666	ILE	0	0.004	0.029	21.717	0.004	0.004	0.000	0.000	0.000	0.000
456	A	667	LYS	1	0.886	0.955	24.853	0.046	0.046	0.000	0.000	0.000	0.000
457	A	668	GLN	0	-0.061	-0.048	23.081	0.010	0.010	0.000	0.000	0.000	0.000
458	A	669	ALA	0	-0.022	0.006	25.456	0.003	0.003	0.000	0.000	0.000	0.000
459	A	670	GLU	-1	-0.913	-0.947	27.897	-0.044	-0.044	0.000	0.000	0.000	0.000
460	A	671	ASP	-1	-0.801	-0.904	29.376	-0.029	-0.029	0.000	0.000	0.000	0.000
461	A	672	GLU	-1	-0.940	-0.970	30.966	-0.041	-0.041	0.000	0.000	0.000	0.000
462	A	673	ARG	1	0.846	0.922	26.587	0.026	0.026	0.000	0.000	0.000	0.000
463	A	674	GLY	0	0.028	0.041	26.014	-0.009	-0.009	0.000	0.000	0.000	0.000
464	A	675	GLY	0	0.002	-0.014	22.920	0.003	0.003	0.000	0.000	0.000	0.000
465	A	676	TYR	0	-0.054	-0.080	18.585	0.001	0.001	0.000	0.000	0.000	0.000
466	A	677	PRO	0	0.050	0.027	21.865	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	678	TRP	0	0.094	0.010	21.686	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	679	GLY	0	0.026	0.022	21.004	0.002	0.002	0.000	0.000	0.000	0.000
469	A	680	SER	0	-0.031	-0.008	19.055	0.003	0.003	0.000	0.000	0.000	0.000
470	A	681	ASN	0	0.018	-0.010	16.309	-0.025	-0.025	0.000	0.000	0.000	0.000
471	A	682	SER	0	-0.045	-0.020	20.748	0.003	0.003	0.000	0.000	0.000	0.000
472	A	683	PHE	0	0.005	-0.001	24.134	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	684	ILE	0	0.025	0.017	20.809	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	685	LEU	0	-0.019	-0.008	22.808	0.000	0.000	0.000	0.000	0.000	0.000
475	A	686	ASN	0	0.067	0.016	25.793	0.003	0.003	0.000	0.000	0.000	0.000
476	A	687	GLN	0	-0.010	-0.028	27.024	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	688	MET	0	-0.041	-0.008	23.724	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	689	ILE	0	0.027	0.033	29.180	0.001	0.001	0.000	0.000	0.000	0.000
479	A	690	VAL	0	-0.006	-0.010	31.908	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	691	MET	0	-0.057	-0.016	28.382	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	692	GLY	0	0.088	0.040	32.923	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	693	TYR	0	-0.041	-0.051	34.279	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	694	ALA	0	-0.002	0.003	36.362	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	695	TYR	0	-0.022	0.011	35.631	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	696	ASP	-1	-0.812	-0.877	37.721	0.023	0.023	0.000	0.000	0.000	0.000
486	A	697	PHE	0	-0.055	-0.047	40.164	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	698	THR	0	-0.070	-0.052	40.136	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	699	GLY	0	-0.006	0.008	40.990	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	700	ASP	-1	-0.900	-0.958	38.608	-0.011	-0.011	0.000	0.000	0.000	0.000
490	A	701	SER	0	0.055	0.004	35.670	0.001	0.001	0.000	0.000	0.000	0.000
491	A	702	LYS	1	0.912	0.979	34.083	0.016	0.016	0.000	0.000	0.000	0.000
492	A	703	TYR	0	-0.072	-0.065	32.759	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	704	LEU	0	-0.001	0.009	31.428	0.002	0.002	0.000	0.000	0.000	0.000
494	A	705	ASP	-1	-0.816	-0.926	29.731	-0.010	-0.010	0.000	0.000	0.000	0.000
495	A	706	GLY	0	0.009	0.008	28.135	-0.004	-0.004	0.000	0.000	0.000	0.000
496	A	707	MET	0	-0.060	-0.030	27.124	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	708	PHE	0	-0.013	0.007	25.667	0.005	0.005	0.000	0.000	0.000	0.000
498	A	709	ASP	-1	-0.759	-0.853	23.780	-0.048	-0.048	0.000	0.000	0.000	0.000
499	A	710	GLY	0	0.014	-0.001	22.254	-0.007	-0.007	0.000	0.000	0.000	0.000
500	A	711	ILE	0	0.005	-0.010	21.392	0.002	0.002	0.000	0.000	0.000	0.000
501	A	712	SER	0	0.019	0.005	19.698	0.009	0.009	0.000	0.000	0.000	0.000
502	A	713	TYR	0	-0.023	0.008	16.874	-0.015	-0.015	0.000	0.000	0.000	0.000
503	A	714	LEU	0	-0.038	-0.019	16.314	-0.006	-0.006	0.000	0.000	0.000	0.000
504	A	715	LEU	0	-0.010	-0.007	16.012	0.029	0.029	0.000	0.000	0.000	0.000
505	A	716	GLY	0	0.031	0.020	12.848	0.021	0.021	0.000	0.000	0.000	0.000
506	A	717	ARG	1	0.734	0.886	13.082	0.009	0.009	0.000	0.000	0.000	0.000
507	A	718	ASN	0	0.026	-0.030	12.053	-0.053	-0.053	0.000	0.000	0.000	0.000
508	A	719	ALA	0	-0.006	-0.014	12.580	-0.053	-0.053	0.000	0.000	0.000	0.000
509	A	720	MET	0	-0.055	-0.004	7.756	-0.096	-0.096	0.000	0.000	0.000	0.000
510	A	721	ASP	-1	-0.778	-0.865	7.747	-0.567	-0.567	0.000	0.000	0.000	0.000
511	A	722	GLN	0	-0.049	-0.013	8.003	-0.038	-0.038	0.000	0.000	0.000	0.000
512	A	723	SER	0	0.018	0.023	9.935	-0.048	-0.048	0.000	0.000	0.000	0.000
513	A	724	TYR	0	0.011	-0.014	12.289	0.060	0.060	0.000	0.000	0.000	0.000
514	A	725	VAL	0	0.014	0.013	14.509	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	726	THR	0	-0.014	-0.024	14.451	0.037	0.037	0.000	0.000	0.000	0.000
516	A	727	GLY	0	-0.029	-0.028	14.317	-0.044	-0.044	0.000	0.000	0.000	0.000
517	A	728	TYR	0	-0.042	-0.033	14.790	-0.030	-0.030	0.000	0.000	0.000	0.000
518	A	729	GLY	0	0.057	0.034	12.954	0.005	0.005	0.000	0.000	0.000	0.000
519	A	730	GLU	-1	-0.858	-0.947	9.712	0.266	0.266	0.000	0.000	0.000	0.000
520	A	731	ARG	1	0.673	0.817	3.165	1.143	1.570	0.024	-0.088	-0.364	0.000
521	A	732	PRO	0	-0.005	0.010	8.160	-0.146	-0.146	0.000	0.000	0.000	0.000
522	A	733	LEU	0	-0.033	-0.018	9.458	0.128	0.128	0.000	0.000	0.000	0.000
523	A	734	GLN	0	-0.063	-0.051	7.009	-0.102	-0.102	0.000	0.000	0.000	0.000
524	A	735	ASN	0	-0.104	-0.054	8.868	-0.055	-0.055	0.000	0.000	0.000	0.000
525	A	736	PRO	0	0.061	0.038	12.539	-0.062	-0.062	0.000	0.000	0.000	0.000
526	A	737	HIS	0	-0.087	-0.044	15.718	0.004	0.004	0.000	0.000	0.000	0.000
527	A	738	ASP	-1	-0.764	-0.922	17.974	0.179	0.179	0.000	0.000	0.000	0.000
528	A	739	ARG	1	0.850	0.921	20.095	-0.106	-0.106	0.000	0.000	0.000	0.000
529	A	740	PHE	0	-0.018	0.001	22.668	0.005	0.005	0.000	0.000	0.000	0.000
530	A	741	TRP	0	0.032	0.002	18.827	0.019	0.019	0.000	0.000	0.000	0.000
531	A	742	THR	0	0.019	0.031	16.492	0.038	0.038	0.000	0.000	0.000	0.000
532	A	743	PRO	0	0.048	0.013	13.558	-0.013	-0.013	0.000	0.000	0.000	0.000
533	A	744	GLN	0	-0.028	-0.027	8.944	-0.065	-0.065	0.000	0.000	0.000	0.000
534	A	745	THR	0	-0.011	0.000	13.724	-0.048	-0.048	0.000	0.000	0.000	0.000
535	A	746	SER	0	-0.065	-0.046	17.278	-0.027	-0.027	0.000	0.000	0.000	0.000
536	A	747	LYS	1	0.983	0.986	11.987	-0.568	-0.568	0.000	0.000	0.000	0.000
537	A	748	ARG	1	0.921	0.975	17.072	-0.193	-0.193	0.000	0.000	0.000	0.000
538	A	749	PHE	0	-0.060	-0.010	19.139	-0.027	-0.027	0.000	0.000	0.000	0.000
539	A	750	PRO	0	0.007	0.020	18.183	0.050	0.050	0.000	0.000	0.000	0.000
540	A	751	ALA	0	0.043	0.008	14.958	0.001	0.001	0.000	0.000	0.000	0.000
541	A	752	PRO	0	0.010	0.017	15.059	-0.048	-0.048	0.000	0.000	0.000	0.000
542	A	753	PRO	0	0.019	0.014	17.814	0.035	0.035	0.000	0.000	0.000	0.000
543	A	754	PRO	0	0.041	0.031	18.335	0.015	0.015	0.000	0.000	0.000	0.000
544	A	755	GLY	0	0.021	0.009	18.873	-0.029	-0.029	0.000	0.000	0.000	0.000
545	A	756	ILE	0	-0.019	-0.011	19.081	-0.033	-0.033	0.000	0.000	0.000	0.000
546	A	757	ILE	0	-0.030	-0.005	18.041	0.026	0.026	0.000	0.000	0.000	0.000
547	A	758	SER	0	-0.006	-0.007	15.031	-0.022	-0.022	0.000	0.000	0.000	0.000
548	A	759	GLY	0	0.021	-0.006	17.513	-0.021	-0.021	0.000	0.000	0.000	0.000
549	A	760	GLY	0	-0.011	-0.005	15.480	-0.018	-0.018	0.000	0.000	0.000	0.000
550	A	761	PRO	0	-0.051	-0.026	14.473	0.002	0.002	0.000	0.000	0.000	0.000
551	A	762	ASN	0	0.030	0.032	16.307	-0.004	-0.004	0.000	0.000	0.000	0.000
552	A	763	SER	0	0.008	-0.007	18.469	-0.005	-0.005	0.000	0.000	0.000	0.000
553	A	764	ARG	1	0.760	0.891	19.760	0.030	0.030	0.000	0.000	0.000	0.000
554	A	765	PHE	0	-0.048	-0.021	16.341	0.000	0.000	0.000	0.000	0.000	0.000
555	A	766	GLU	-1	-0.800	-0.916	20.115	-0.002	-0.002	0.000	0.000	0.000	0.000
556	A	767	ASP	-1	-0.738	-0.839	17.179	0.045	0.045	0.000	0.000	0.000	0.000
557	A	768	PRO	0	0.025	-0.009	18.570	-0.016	-0.016	0.000	0.000	0.000	0.000
558	A	769	THR	0	0.013	0.010	12.907	-0.020	-0.020	0.000	0.000	0.000	0.000
559	A	770	ILE	0	0.028	0.007	12.720	-0.028	-0.028	0.000	0.000	0.000	0.000
560	A	771	ASN	0	-0.123	-0.071	14.414	-0.042	-0.042	0.000	0.000	0.000	0.000
561	A	772	ALA	0	-0.062	-0.016	14.178	-0.016	-0.016	0.000	0.000	0.000	0.000
562	A	773	ALA	0	-0.043	-0.003	9.766	-0.021	-0.021	0.000	0.000	0.000	0.000
563	A	774	VAL	0	-0.013	0.003	10.149	-0.070	-0.070	0.000	0.000	0.000	0.000
564	A	775	LYS	1	0.943	0.971	12.383	0.294	0.294	0.000	0.000	0.000	0.000
565	A	776	LYS	1	0.968	0.975	15.350	0.084	0.084	0.000	0.000	0.000	0.000
566	A	777	ASP	-1	-0.964	-0.967	17.562	-0.191	-0.191	0.000	0.000	0.000	0.000
567	A	778	THR	0	-0.026	-0.026	13.430	-0.028	-0.028	0.000	0.000	0.000	0.000
568	A	779	PRO	0	-0.005	0.002	14.876	0.025	0.025	0.000	0.000	0.000	0.000
569	A	780	PRO	0	0.060	0.015	16.131	-0.010	-0.010	0.000	0.000	0.000	0.000
570	A	781	GLN	0	0.053	0.024	15.256	-0.010	-0.010	0.000	0.000	0.000	0.000
571	A	782	LYS	1	0.828	0.885	11.617	0.402	0.402	0.000	0.000	0.000	0.000
572	A	783	CYS	0	-0.102	-0.013	12.236	-0.020	-0.020	0.000	0.000	0.000	0.000
573	A	784	PHE	0	0.044	-0.012	9.461	0.034	0.034	0.000	0.000	0.000	0.000
574	A	785	ILE	0	-0.004	-0.010	7.151	-0.068	-0.068	0.000	0.000	0.000	0.000
575	A	786	ASP	-1	-0.725	-0.844	8.064	0.654	0.654	0.000	0.000	0.000	0.000
576	A	787	HIS	0	-0.077	-0.039	8.912	0.141	0.141	0.000	0.000	0.000	0.000
577	A	788	THR	0	0.048	0.031	11.069	-0.053	-0.053	0.000	0.000	0.000	0.000
578	A	789	ASP	-1	-0.856	-0.953	14.242	0.148	0.148	0.000	0.000	0.000	0.000
579	A	790	SER	0	-0.109	-0.051	14.052	-0.036	-0.036	0.000	0.000	0.000	0.000
580	A	791	TRP	0	0.039	0.006	15.883	0.005	0.005	0.000	0.000	0.000	0.000
581	A	792	SER	0	-0.081	-0.048	18.820	-0.008	-0.008	0.000	0.000	0.000	0.000
582	A	793	THR	0	-0.031	0.015	13.793	-0.027	-0.027	0.000	0.000	0.000	0.000
583	A	794	ASN	0	-0.003	0.002	12.684	-0.024	-0.024	0.000	0.000	0.000	0.000
584	A	795	GLU	-1	-0.833	-0.910	16.113	0.144	0.144	0.000	0.000	0.000	0.000
585	A	796	ILE	0	-0.012	-0.015	18.694	0.003	0.003	0.000	0.000	0.000	0.000
586	A	797	THR	0	0.028	-0.016	21.334	-0.001	-0.001	0.000	0.000	0.000	0.000
587	A	798	VAL	0	0.049	0.020	25.075	0.003	0.003	0.000	0.000	0.000	0.000
588	A	799	ASN	0	0.032	0.025	27.494	0.006	0.006	0.000	0.000	0.000	0.000
589	A	800	TRP	0	-0.034	0.002	20.721	-0.008	-0.008	0.000	0.000	0.000	0.000
590	A	801	ASN	0	0.024	-0.014	22.721	0.005	0.005	0.000	0.000	0.000	0.000
591	A	802	ALA	0	-0.008	0.028	25.363	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	803	PRO	0	0.020	0.001	26.552	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	804	PHE	0	0.033	0.018	20.859	-0.005	-0.005	0.000	0.000	0.000	0.000
594	A	805	ALA	0	0.039	0.015	25.565	0.001	0.001	0.000	0.000	0.000	0.000
595	A	806	TRP	0	-0.046	-0.028	27.928	-0.004	-0.004	0.000	0.000	0.000	0.000
596	A	807	VAL	0	-0.015	-0.017	25.997	-0.003	-0.003	0.000	0.000	0.000	0.000
597	A	808	THR	0	-0.005	-0.015	24.056	-0.002	-0.002	0.000	0.000	0.000	0.000
598	A	809	ALA	0	-0.001	-0.001	27.099	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	810	TYR	0	-0.052	-0.025	30.578	-0.005	-0.005	0.000	0.000	0.000	0.000
600	A	811	LEU	0	-0.002	-0.011	25.915	-0.004	-0.004	0.000	0.000	0.000	0.000
601	A	812	ASP	-1	-0.721	-0.870	29.089	0.075	0.075	0.000	0.000	0.000	0.000
602	A	813	GLN	0	0.040	0.040	30.455	0.000	0.000	0.000	0.000	0.000	0.000
603	A	814	TYR	0	-0.059	-0.032	31.881	-0.004	-0.004	0.000	0.000	0.000	0.000
604	A	815	THR	0	-0.107	-0.031	29.483	-0.002	-0.002	0.000	0.000	0.000	0.000
605	A	816	ASP	-1	-0.996	-0.975	32.504	0.040	0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:208:ILE)