FMO DATABASE

FMODB ID: JQ589

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

Total energy (hartree)

FMO2-HF: Electronic energy	-14597727.00661
FMO2-HF: Nuclear repulsion	14357897.745112
FMO2-HF: Total energy	-239829.261498
FMO2-MP2: Total energy	-240530.872637

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.
-1.945	0.809	0.269	-1.192	-1.832	-0.005

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 : -0.029 / q_NPA : -0.031

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	0.032	0.009	2.929	-3.285	-0.938	0.262	-1.138	-1.471	-0.005
4	A	211	GLN	0	-0.002	0.017	4.716	0.358	0.475	-0.001	-0.005	-0.112	0.000
5	A	212	PRO	0	-0.009	0.014	6.961	0.018	0.018	0.000	0.000	0.000	0.000
6	A	213	ASP	-1	-0.752	-0.830	10.480	-0.493	-0.493	0.000	0.000	0.000	0.000
7	A	214	VAL	0	-0.063	-0.032	13.368	0.037	0.037	0.000	0.000	0.000	0.000
8	A	215	ARG	1	0.844	0.919	9.927	0.575	0.575	0.000	0.000	0.000	0.000
9	A	216	VAL	0	0.013	-0.016	14.406	0.026	0.026	0.000	0.000	0.000	0.000
10	A	217	ASN	0	0.050	0.021	15.433	0.009	0.009	0.000	0.000	0.000	0.000
11	A	218	GLN	0	-0.066	-0.025	10.157	0.093	0.093	0.000	0.000	0.000	0.000
12	A	219	VAL	0	0.010	0.007	15.425	0.051	0.051	0.000	0.000	0.000	0.000
13	A	220	GLY	0	-0.009	-0.019	18.415	0.005	0.005	0.000	0.000	0.000	0.000
14	A	221	TYR	0	-0.023	-0.004	20.288	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	222	LEU	0	0.046	0.026	24.561	0.008	0.008	0.000	0.000	0.000	0.000
16	A	223	PRO	0	-0.011	-0.013	28.267	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	224	GLU	-1	-0.889	-0.931	30.827	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	225	GLY	0	0.052	0.021	30.651	0.004	0.004	0.000	0.000	0.000	0.000
19	A	226	LYS	1	0.882	0.942	27.171	0.056	0.056	0.000	0.000	0.000	0.000
20	A	227	LYS	1	0.720	0.863	24.856	0.022	0.022	0.000	0.000	0.000	0.000
21	A	228	VAL	0	0.003	0.008	22.968	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	229	ALA	0	0.023	0.030	18.563	0.000	0.000	0.000	0.000	0.000	0.000
23	A	230	THR	0	-0.025	-0.031	17.705	0.013	0.013	0.000	0.000	0.000	0.000
24	A	231	VAL	0	-0.036	-0.025	16.703	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	232	VAL	0	0.028	0.017	13.145	0.024	0.024	0.000	0.000	0.000	0.000
26	A	233	CYS	0	-0.024	-0.016	16.106	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	234	ASN	0	-0.005	-0.009	18.122	0.015	0.015	0.000	0.000	0.000	0.000
28	A	235	SER	0	-0.049	-0.021	20.763	0.017	0.017	0.000	0.000	0.000	0.000
29	A	236	THR	0	0.036	-0.001	23.800	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	237	GLN	0	-0.035	0.008	26.914	0.008	0.008	0.000	0.000	0.000	0.000
31	A	238	PRO	0	0.048	0.027	26.261	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	239	VAL	0	-0.019	-0.005	21.833	0.001	0.001	0.000	0.000	0.000	0.000
33	A	240	LYS	1	0.796	0.894	25.274	0.088	0.088	0.000	0.000	0.000	0.000
34	A	241	TRP	0	0.026	0.006	22.573	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	242	GLN	0	-0.067	-0.068	22.931	0.010	0.010	0.000	0.000	0.000	0.000
36	A	243	LEU	0	0.015	0.026	21.907	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	244	LYS	1	0.850	0.915	21.940	0.088	0.088	0.000	0.000	0.000	0.000
38	A	245	ASN	0	0.079	0.035	23.060	0.002	0.002	0.000	0.000	0.000	0.000
39	A	246	ALA	0	0.095	0.042	21.935	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	247	ALA	0	-0.087	-0.036	22.869	0.008	0.008	0.000	0.000	0.000	0.000
41	A	248	GLY	0	0.007	0.008	23.217	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	249	VAL	0	-0.067	-0.036	24.153	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	250	VAL	0	-0.026	-0.015	25.783	0.001	0.001	0.000	0.000	0.000	0.000
44	A	251	VAL	0	-0.054	-0.029	26.813	0.006	0.006	0.000	0.000	0.000	0.000
45	A	252	LEU	0	0.015	0.019	27.593	0.003	0.003	0.000	0.000	0.000	0.000
46	A	253	GLU	-1	-0.835	-0.897	27.113	-0.078	-0.078	0.000	0.000	0.000	0.000
47	A	254	GLY	0	0.029	0.018	27.472	0.008	0.008	0.000	0.000	0.000	0.000
48	A	255	TYR	0	-0.027	-0.018	26.967	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	256	THR	0	0.008	-0.009	22.199	0.009	0.009	0.000	0.000	0.000	0.000
50	A	257	GLU	-1	-0.838	-0.909	25.508	-0.089	-0.089	0.000	0.000	0.000	0.000
51	A	258	PRO	0	-0.042	-0.026	24.935	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	259	LYS	1	0.852	0.950	23.751	0.119	0.119	0.000	0.000	0.000	0.000
53	A	260	GLY	0	0.024	0.003	24.620	0.001	0.001	0.000	0.000	0.000	0.000
54	A	261	LEU	0	-0.049	-0.018	20.215	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	262	ASP	-1	-0.750	-0.847	19.664	-0.167	-0.167	0.000	0.000	0.000	0.000
56	A	263	LYS	1	0.879	0.929	20.801	0.097	0.097	0.000	0.000	0.000	0.000
57	A	264	ASP	-1	-0.720	-0.817	19.793	-0.131	-0.131	0.000	0.000	0.000	0.000
58	A	265	SER	0	-0.032	-0.038	15.632	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	266	GLN	0	-0.068	-0.045	16.047	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	267	ASP	-1	-0.736	-0.823	14.159	-0.436	-0.436	0.000	0.000	0.000	0.000
61	A	268	TYR	0	-0.055	-0.035	17.045	0.037	0.037	0.000	0.000	0.000	0.000
62	A	269	VAL	0	-0.011	0.001	17.423	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	270	HIS	0	-0.023	-0.003	19.951	0.027	0.027	0.000	0.000	0.000	0.000
64	A	271	TRP	0	-0.021	-0.018	20.893	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	272	LEU	0	-0.005	-0.006	21.011	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	273	ASP	-1	-0.788	-0.859	23.483	-0.059	-0.059	0.000	0.000	0.000	0.000
67	A	274	PHE	0	-0.026	-0.028	22.178	0.000	0.000	0.000	0.000	0.000	0.000
68	A	275	SER	0	0.034	-0.023	27.196	0.008	0.008	0.000	0.000	0.000	0.000
69	A	276	ASP	-1	-0.925	-0.944	29.349	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	277	PHE	0	-0.074	-0.044	27.300	0.004	0.004	0.000	0.000	0.000	0.000
71	A	278	ALA	0	0.061	0.032	28.966	0.001	0.001	0.000	0.000	0.000	0.000
72	A	279	THR	0	-0.089	-0.044	29.943	0.006	0.006	0.000	0.000	0.000	0.000
73	A	280	GLU	-1	-0.743	-0.849	28.985	0.033	0.033	0.000	0.000	0.000	0.000
74	A	281	GLY	0	-0.064	-0.036	27.394	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	282	ILE	0	-0.034	-0.016	22.422	0.001	0.001	0.000	0.000	0.000	0.000
76	A	283	GLY	0	0.002	-0.005	19.883	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	284	TYR	0	-0.091	-0.054	20.864	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	285	TYR	0	-0.045	-0.036	17.247	0.012	0.012	0.000	0.000	0.000	0.000
79	A	286	PHE	0	0.039	0.003	18.219	0.004	0.004	0.000	0.000	0.000	0.000
80	A	287	GLU	-1	-0.819	-0.877	17.887	-0.128	-0.128	0.000	0.000	0.000	0.000
81	A	288	LEU	0	0.025	0.014	17.451	0.020	0.020	0.000	0.000	0.000	0.000
82	A	289	PRO	0	-0.021	-0.009	20.567	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	290	THR	0	-0.027	-0.019	22.791	0.007	0.007	0.000	0.000	0.000	0.000
84	A	291	VAL	0	-0.025	-0.005	17.702	0.003	0.003	0.000	0.000	0.000	0.000
85	A	292	ASN	0	-0.041	-0.025	18.988	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	293	SER	0	-0.009	-0.033	14.134	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	294	PRO	0	-0.034	-0.016	10.947	0.047	0.047	0.000	0.000	0.000	0.000
88	A	295	THR	0	-0.011	-0.037	8.993	-0.060	-0.060	0.000	0.000	0.000	0.000
89	A	296	ASN	0	-0.006	0.039	11.982	0.012	0.012	0.000	0.000	0.000	0.000
90	A	297	TYR	0	-0.044	-0.043	10.759	0.028	0.028	0.000	0.000	0.000	0.000
91	A	298	SER	0	-0.019	-0.010	14.016	-0.040	-0.040	0.000	0.000	0.000	0.000
92	A	299	HIS	0	-0.011	-0.022	8.369	0.076	0.076	0.000	0.000	0.000	0.000
93	A	300	PRO	0	-0.027	-0.002	13.496	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	301	PHE	0	0.011	0.014	16.232	0.003	0.003	0.000	0.000	0.000	0.000
95	A	302	ASP	-1	-0.762	-0.867	18.995	0.092	0.092	0.000	0.000	0.000	0.000
96	A	303	ILE	0	-0.040	-0.011	22.492	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	304	ARG	1	0.799	0.868	22.004	-0.094	-0.094	0.000	0.000	0.000	0.000
98	A	305	LYS	1	0.877	0.907	27.770	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	306	ASP	-1	-0.822	-0.901	26.889	0.083	0.083	0.000	0.000	0.000	0.000
100	A	307	ILE	0	-0.052	-0.005	22.414	0.011	0.011	0.000	0.000	0.000	0.000
101	A	308	TYR	0	0.057	0.003	22.611	0.009	0.009	0.000	0.000	0.000	0.000
102	A	309	THR	0	-0.058	-0.044	25.843	0.003	0.003	0.000	0.000	0.000	0.000
103	A	310	GLN	0	-0.051	-0.032	24.387	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	311	MET	0	0.017	0.021	20.388	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	312	LYS	1	0.799	0.903	24.245	-0.068	-0.068	0.000	0.000	0.000	0.000
106	A	313	TYR	0	-0.015	-0.009	27.487	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	314	ASP	-1	-0.806	-0.873	22.741	0.157	0.157	0.000	0.000	0.000	0.000
108	A	315	ALA	0	-0.006	0.002	24.386	0.003	0.003	0.000	0.000	0.000	0.000
109	A	316	LEU	0	0.005	-0.006	25.248	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	317	ALA	0	0.012	0.005	26.098	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	318	PHE	0	-0.008	-0.008	23.222	0.004	0.004	0.000	0.000	0.000	0.000
112	A	319	PHE	0	-0.004	-0.008	26.128	0.000	0.000	0.000	0.000	0.000	0.000
113	A	320	TYR	0	0.088	0.046	29.711	0.001	0.001	0.000	0.000	0.000	0.000
114	A	321	HIS	0	-0.005	-0.009	25.800	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	322	LYS	1	0.801	0.910	24.199	-0.107	-0.107	0.000	0.000	0.000	0.000
116	A	323	ARG	1	0.704	0.827	28.986	-0.081	-0.081	0.000	0.000	0.000	0.000
117	A	324	SER	0	-0.035	-0.003	32.850	0.004	0.004	0.000	0.000	0.000	0.000
118	A	325	GLY	0	-0.019	-0.033	34.407	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	326	ILE	0	-0.015	-0.003	34.668	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	327	PRO	0	-0.027	-0.018	34.298	0.004	0.004	0.000	0.000	0.000	0.000
121	A	328	ILE	0	-0.019	0.016	28.491	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	329	GLU	-1	-0.896	-0.933	31.560	0.097	0.097	0.000	0.000	0.000	0.000
123	A	330	MET	0	-0.039	0.006	28.407	0.007	0.007	0.000	0.000	0.000	0.000
124	A	331	PRO	0	0.005	-0.008	32.037	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	332	TYR	0	0.050	0.022	30.639	0.009	0.009	0.000	0.000	0.000	0.000
126	A	333	ALA	0	0.008	0.006	27.847	0.003	0.003	0.000	0.000	0.000	0.000
127	A	334	GLY	0	0.007	-0.005	26.180	0.013	0.013	0.000	0.000	0.000	0.000
128	A	335	GLY	0	-0.009	-0.024	24.745	0.013	0.013	0.000	0.000	0.000	0.000
129	A	336	GLU	-1	-0.937	-0.963	25.802	0.174	0.174	0.000	0.000	0.000	0.000
130	A	337	GLN	0	-0.015	-0.004	20.908	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	338	TRP	0	-0.072	-0.047	19.141	0.001	0.001	0.000	0.000	0.000	0.000
132	A	339	THR	0	-0.044	-0.037	24.915	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	340	ARG	1	0.777	0.875	28.131	-0.103	-0.103	0.000	0.000	0.000	0.000
134	A	341	PRO	0	0.019	0.003	30.328	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	342	ALA	0	0.002	0.011	32.837	0.002	0.002	0.000	0.000	0.000	0.000
136	A	343	GLY	0	0.014	0.008	33.213	0.002	0.002	0.000	0.000	0.000	0.000
137	A	344	HIS	0	0.032	0.033	31.908	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	345	ILE	0	0.027	0.023	36.600	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	346	GLY	0	-0.058	-0.026	39.843	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	347	ILE	0	-0.034	-0.008	39.461	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	348	GLU	-1	-0.802	-0.882	38.868	0.055	0.055	0.000	0.000	0.000	0.000
142	A	349	PRO	0	-0.002	-0.014	35.056	0.002	0.002	0.000	0.000	0.000	0.000
143	A	350	ASN	0	-0.048	-0.025	33.803	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	351	LYS	1	0.803	0.893	37.426	-0.054	-0.054	0.000	0.000	0.000	0.000
145	A	352	GLY	0	0.016	0.006	39.560	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	353	ASP	-1	-0.778	-0.878	37.224	0.056	0.056	0.000	0.000	0.000	0.000
147	A	354	THR	0	0.023	-0.003	40.354	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	355	ASN	0	-0.084	-0.045	43.702	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	356	VAL	0	0.032	0.047	40.705	0.000	0.000	0.000	0.000	0.000	0.000
150	A	357	PRO	0	0.004	0.002	43.327	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	358	THR	0	0.011	-0.010	43.870	0.001	0.001	0.000	0.000	0.000	0.000
152	A	359	TRP	0	-0.067	-0.041	36.397	0.001	0.001	0.000	0.000	0.000	0.000
153	A	360	PRO	0	-0.013	0.001	42.058	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	361	GLN	0	0.022	-0.004	44.411	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	362	ASP	-1	-0.938	-0.963	45.436	0.014	0.014	0.000	0.000	0.000	0.000
156	A	363	ASP	-1	-0.812	-0.865	39.469	0.016	0.016	0.000	0.000	0.000	0.000
157	A	364	GLU	-1	-0.894	-0.921	39.225	0.002	0.002	0.000	0.000	0.000	0.000
158	A	365	TYR	0	-0.026	-0.043	37.219	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	366	ALA	0	-0.013	0.004	40.042	0.002	0.002	0.000	0.000	0.000	0.000
160	A	367	GLY	0	0.055	0.039	42.511	0.001	0.001	0.000	0.000	0.000	0.000
161	A	368	ILE	0	-0.054	-0.031	43.343	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	369	PRO	0	-0.006	-0.015	46.706	0.001	0.001	0.000	0.000	0.000	0.000
163	A	370	GLN	0	-0.013	-0.014	44.057	0.001	0.001	0.000	0.000	0.000	0.000
164	A	371	LYS	1	0.843	0.912	49.451	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	372	ASN	0	-0.011	0.006	50.344	0.002	0.002	0.000	0.000	0.000	0.000
166	A	373	TYR	0	-0.025	-0.019	48.059	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	374	THR	0	-0.018	-0.015	47.452	0.000	0.000	0.000	0.000	0.000	0.000
168	A	375	LYS	1	0.804	0.902	45.405	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	376	ASP	-1	-0.805	-0.867	44.555	0.044	0.044	0.000	0.000	0.000	0.000
170	A	377	VAL	0	0.013	-0.020	40.251	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	378	THR	0	-0.043	-0.029	39.835	0.003	0.003	0.000	0.000	0.000	0.000
172	A	379	GLY	0	0.046	0.034	38.487	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	380	GLY	0	0.073	0.027	36.651	0.000	0.000	0.000	0.000	0.000	0.000
174	A	381	TRP	0	-0.051	-0.044	31.128	0.003	0.003	0.000	0.000	0.000	0.000
175	A	382	TYR	0	-0.088	-0.066	28.785	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	383	ASP	-1	-0.811	-0.877	28.665	0.045	0.045	0.000	0.000	0.000	0.000
177	A	384	ALA	0	0.084	0.050	24.817	0.000	0.000	0.000	0.000	0.000	0.000
178	A	385	GLY	0	0.041	0.039	22.284	0.012	0.012	0.000	0.000	0.000	0.000
179	A	386	ASP	-1	-0.827	-0.908	23.103	0.068	0.068	0.000	0.000	0.000	0.000
180	A	387	HIS	0	-0.002	-0.009	26.331	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	388	GLY	0	0.000	0.005	29.794	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	389	LYS	1	0.798	0.893	31.445	-0.048	-0.048	0.000	0.000	0.000	0.000
183	A	390	TYR	0	-0.052	-0.056	29.922	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	391	VAL	0	0.026	0.028	34.925	0.001	0.001	0.000	0.000	0.000	0.000
185	A	392	VAL	0	-0.022	-0.001	34.852	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	393	ASN	0	-0.008	-0.031	28.638	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	394	GLY	0	0.080	0.036	32.575	0.002	0.002	0.000	0.000	0.000	0.000
188	A	395	GLY	0	-0.013	-0.002	33.958	0.001	0.001	0.000	0.000	0.000	0.000
189	A	396	ILE	0	0.036	0.016	32.017	0.000	0.000	0.000	0.000	0.000	0.000
190	A	397	ALA	0	-0.014	0.011	31.106	0.000	0.000	0.000	0.000	0.000	0.000
191	A	398	VAL	0	0.026	0.004	32.498	0.002	0.002	0.000	0.000	0.000	0.000
192	A	399	TRP	0	-0.008	-0.013	35.421	0.000	0.000	0.000	0.000	0.000	0.000
193	A	400	THR	0	-0.053	-0.032	31.067	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	401	LEU	0	0.014	-0.005	31.036	0.000	0.000	0.000	0.000	0.000	0.000
195	A	402	MET	0	-0.063	-0.012	34.688	0.000	0.000	0.000	0.000	0.000	0.000
196	A	403	ASN	0	0.049	0.059	36.500	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	404	MET	0	-0.020	0.017	31.503	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	405	TYR	0	-0.014	-0.037	36.235	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	406	GLU	-1	-0.812	-0.878	39.045	0.017	0.017	0.000	0.000	0.000	0.000
200	A	407	ARG	1	0.776	0.860	36.489	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	408	ALA	0	0.015	0.012	38.473	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	409	LYS	1	0.921	0.964	40.375	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	410	ILE	0	-0.048	-0.020	43.814	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	411	ARG	1	0.807	0.881	39.606	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	412	GLY	0	-0.034	-0.004	43.803	0.000	0.000	0.000	0.000	0.000	0.000
206	A	413	LEU	0	-0.029	-0.021	38.987	0.001	0.001	0.000	0.000	0.000	0.000
207	A	414	ASP	-1	-0.815	-0.898	40.404	0.033	0.033	0.000	0.000	0.000	0.000
208	A	415	ASN	0	-0.016	-0.012	42.130	0.002	0.002	0.000	0.000	0.000	0.000
209	A	416	TRP	0	-0.027	-0.027	32.896	0.004	0.004	0.000	0.000	0.000	0.000
210	A	417	GLY	0	-0.001	-0.006	34.944	0.000	0.000	0.000	0.000	0.000	0.000
211	A	418	PRO	0	-0.015	-0.008	32.657	0.002	0.002	0.000	0.000	0.000	0.000
212	A	419	TYR	0	-0.042	-0.026	34.691	0.000	0.000	0.000	0.000	0.000	0.000
213	A	420	ARG	1	0.889	0.942	38.390	-0.059	-0.059	0.000	0.000	0.000	0.000
214	A	421	ASP	-1	-0.800	-0.884	39.530	0.053	0.053	0.000	0.000	0.000	0.000
215	A	422	GLY	0	0.035	0.023	39.018	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	423	GLY	0	-0.076	-0.023	36.765	0.002	0.002	0.000	0.000	0.000	0.000
217	A	424	MET	0	-0.049	-0.045	32.667	0.004	0.004	0.000	0.000	0.000	0.000
218	A	425	ASN	0	-0.018	-0.011	29.729	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	426	ILE	0	-0.009	0.002	32.238	0.007	0.007	0.000	0.000	0.000	0.000
220	A	427	PRO	0	-0.001	-0.005	34.721	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	428	GLU	-1	-0.776	-0.874	37.527	0.067	0.067	0.000	0.000	0.000	0.000
222	A	429	GLN	0	-0.078	-0.014	35.463	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	430	ASN	0	-0.079	-0.060	39.348	0.001	0.001	0.000	0.000	0.000	0.000
224	A	431	ASN	0	-0.059	-0.036	43.062	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	432	GLY	0	-0.033	-0.005	45.260	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	433	TYR	0	-0.072	-0.046	43.871	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	434	PRO	0	0.014	0.006	40.818	0.003	0.003	0.000	0.000	0.000	0.000
228	A	435	ASP	-1	-0.697	-0.843	36.462	0.064	0.064	0.000	0.000	0.000	0.000
229	A	436	ILE	0	0.007	-0.008	34.048	0.002	0.002	0.000	0.000	0.000	0.000
230	A	437	LEU	0	-0.024	-0.013	36.637	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	438	ASP	-1	-0.810	-0.912	39.639	0.046	0.046	0.000	0.000	0.000	0.000
232	A	439	GLU	-1	-0.778	-0.871	32.948	0.076	0.076	0.000	0.000	0.000	0.000
233	A	440	ALA	0	-0.009	-0.010	36.367	0.000	0.000	0.000	0.000	0.000	0.000
234	A	441	ARG	1	0.758	0.862	37.466	-0.040	-0.040	0.000	0.000	0.000	0.000
235	A	442	TRP	0	-0.001	0.007	36.114	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	443	GLU	-1	-0.807	-0.901	35.481	0.047	0.047	0.000	0.000	0.000	0.000
237	A	444	ILE	0	-0.019	-0.008	38.140	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	445	GLU	-1	-0.774	-0.908	41.655	0.034	0.034	0.000	0.000	0.000	0.000
239	A	446	PHE	0	-0.032	-0.012	37.001	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	447	PHE	0	-0.004	-0.017	37.436	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	448	LYS	1	0.796	0.908	42.224	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	449	LYS	1	0.773	0.898	43.019	-0.044	-0.044	0.000	0.000	0.000	0.000
243	A	450	MET	0	-0.018	0.002	39.269	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	451	GLN	0	-0.043	-0.011	44.173	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	452	VAL	0	-0.016	0.005	47.437	0.001	0.001	0.000	0.000	0.000	0.000
246	A	453	THR	0	-0.024	-0.044	50.012	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	454	GLU	-1	-0.846	-0.952	53.455	0.013	0.013	0.000	0.000	0.000	0.000
248	A	455	LYS	1	0.888	0.942	54.989	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	456	GLU	-1	-0.818	-0.866	50.299	0.023	0.023	0.000	0.000	0.000	0.000
250	A	457	ASP	-1	-0.750	-0.859	52.818	0.012	0.012	0.000	0.000	0.000	0.000
251	A	458	PRO	0	0.048	0.033	54.612	0.000	0.000	0.000	0.000	0.000	0.000
252	A	459	SER	0	-0.142	-0.077	55.453	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	460	ILE	0	-0.008	-0.008	49.572	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	461	ALA	0	0.022	0.037	51.773	0.001	0.001	0.000	0.000	0.000	0.000
255	A	462	GLY	0	-0.001	-0.007	51.761	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	463	MET	0	-0.033	0.000	47.659	0.000	0.000	0.000	0.000	0.000	0.000
257	A	464	VAL	0	0.034	0.011	42.920	0.002	0.002	0.000	0.000	0.000	0.000
258	A	465	HIS	0	-0.006	-0.009	42.208	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	466	HIS	1	0.828	0.902	36.330	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	467	LYS	1	0.770	0.884	33.856	-0.021	-0.021	0.000	0.000	0.000	0.000
261	A	468	ILE	0	-0.010	0.009	36.572	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	469	HIS	0	0.049	0.027	32.991	0.001	0.001	0.000	0.000	0.000	0.000
263	A	470	ASP	-1	-0.753	-0.828	31.771	0.057	0.057	0.000	0.000	0.000	0.000
264	A	471	PHE	0	0.005	0.006	34.623	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	472	ARG	1	0.743	0.837	32.835	-0.025	-0.025	0.000	0.000	0.000	0.000
266	A	473	TRP	0	0.083	0.042	26.739	0.006	0.006	0.000	0.000	0.000	0.000
267	A	474	THR	0	-0.006	0.006	27.744	0.000	0.000	0.000	0.000	0.000	0.000
268	A	475	ALA	0	-0.025	-0.009	23.700	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	476	LEU	0	0.029	0.016	17.963	0.000	0.000	0.000	0.000	0.000	0.000
270	A	477	GLY	0	-0.019	-0.012	21.706	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	478	MET	0	-0.074	-0.032	22.331	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	479	LEU	0	0.025	0.004	25.202	0.000	0.000	0.000	0.000	0.000	0.000
273	A	480	PRO	0	0.024	0.012	27.498	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	481	HIS	0	0.057	0.031	30.327	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	482	GLU	-1	-0.884	-0.922	27.705	0.126	0.126	0.000	0.000	0.000	0.000
276	A	483	ASH	0	-0.021	-0.038	30.960	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	484	PRO	0	-0.020	-0.009	32.045	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	485	GLN	0	-0.024	-0.005	31.881	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	486	PRO	0	-0.022	-0.018	35.457	0.001	0.001	0.000	0.000	0.000	0.000
280	A	487	ARG	1	0.772	0.854	33.039	-0.055	-0.055	0.000	0.000	0.000	0.000
281	A	488	TYR	0	-0.006	-0.028	38.509	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	489	LEU	0	0.033	0.013	39.308	0.001	0.001	0.000	0.000	0.000	0.000
283	A	490	ARG	1	0.810	0.895	37.668	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	491	PRO	0	0.019	0.020	40.978	0.001	0.001	0.000	0.000	0.000	0.000
285	A	492	VAL	0	0.000	0.009	42.782	0.001	0.001	0.000	0.000	0.000	0.000
286	A	493	SER	0	0.026	0.022	41.799	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	494	THR	0	-0.023	-0.020	44.126	0.002	0.002	0.000	0.000	0.000	0.000
288	A	495	ALA	0	0.099	0.056	39.996	0.001	0.001	0.000	0.000	0.000	0.000
289	A	496	ALA	0	-0.029	-0.003	40.507	0.001	0.001	0.000	0.000	0.000	0.000
290	A	497	THR	0	-0.028	-0.036	41.497	0.002	0.002	0.000	0.000	0.000	0.000
291	A	498	LEU	0	-0.003	0.005	43.608	0.001	0.001	0.000	0.000	0.000	0.000
292	A	499	ASN	0	0.025	-0.001	37.562	0.003	0.003	0.000	0.000	0.000	0.000
293	A	500	PHE	0	-0.033	0.011	40.893	0.002	0.002	0.000	0.000	0.000	0.000
294	A	501	ALA	0	0.000	-0.002	43.104	0.001	0.001	0.000	0.000	0.000	0.000
295	A	502	ALA	0	0.021	0.007	42.072	0.000	0.000	0.000	0.000	0.000	0.000
296	A	503	THR	0	-0.030	-0.029	38.983	0.001	0.001	0.000	0.000	0.000	0.000
297	A	504	LEU	0	0.001	-0.001	42.058	0.002	0.002	0.000	0.000	0.000	0.000
298	A	505	ALA	0	0.012	0.011	45.204	0.000	0.000	0.000	0.000	0.000	0.000
299	A	506	GLN	0	0.020	0.010	40.060	0.001	0.001	0.000	0.000	0.000	0.000
300	A	507	SER	0	0.020	-0.001	43.364	0.001	0.001	0.000	0.000	0.000	0.000
301	A	508	ALA	0	-0.013	-0.004	44.640	0.001	0.001	0.000	0.000	0.000	0.000
302	A	509	ARG	1	0.727	0.814	44.032	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	510	LEU	0	-0.050	-0.012	42.274	0.000	0.000	0.000	0.000	0.000	0.000
304	A	511	TRP	0	0.038	0.005	42.711	0.000	0.000	0.000	0.000	0.000	0.000
305	A	512	LYS	1	0.817	0.894	47.753	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	513	ASP	-1	-0.899	-0.929	50.699	0.021	0.021	0.000	0.000	0.000	0.000
307	A	514	TYR	0	-0.050	-0.005	45.674	0.001	0.001	0.000	0.000	0.000	0.000
308	A	515	ASP	-1	-0.765	-0.882	48.995	0.033	0.033	0.000	0.000	0.000	0.000
309	A	516	PRO	0	0.021	0.005	50.822	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	517	THR	0	-0.047	-0.013	53.338	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	518	PHE	0	0.039	0.013	44.292	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	519	ALA	0	0.024	0.030	49.634	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	520	ALA	0	-0.024	-0.017	50.637	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	521	ASP	-1	-0.838	-0.912	50.484	0.025	0.025	0.000	0.000	0.000	0.000
315	A	522	CYS	0	-0.028	-0.015	47.249	0.000	0.000	0.000	0.000	0.000	0.000
316	A	523	LEU	0	0.020	0.007	49.279	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	524	GLU	-1	-0.895	-0.932	51.431	0.018	0.018	0.000	0.000	0.000	0.000
318	A	525	LYS	1	0.842	0.889	49.670	-0.023	-0.023	0.000	0.000	0.000	0.000
319	A	526	ALA	0	0.045	0.029	48.258	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	527	GLU	-1	-0.814	-0.875	49.640	0.010	0.010	0.000	0.000	0.000	0.000
321	A	528	ILE	0	-0.054	-0.015	52.813	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	529	ALA	0	0.014	0.014	48.037	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	530	TRP	0	-0.005	-0.007	49.473	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	531	GLN	0	-0.016	-0.016	50.986	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	532	ALA	0	-0.022	0.009	51.423	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	533	ALA	0	0.048	0.003	48.626	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	534	LEU	0	-0.018	-0.009	50.372	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	535	LYS	1	0.815	0.917	53.122	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	536	HIS	1	0.741	0.845	50.930	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	537	PRO	0	0.082	0.052	49.426	0.001	0.001	0.000	0.000	0.000	0.000
331	A	538	ASP	-1	-0.838	-0.899	47.718	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	539	ILE	0	-0.087	-0.025	45.762	0.000	0.000	0.000	0.000	0.000	0.000
333	A	540	TYR	0	0.000	-0.016	42.441	0.002	0.002	0.000	0.000	0.000	0.000
334	A	541	ALA	0	-0.039	-0.013	38.921	0.002	0.002	0.000	0.000	0.000	0.000
335	A	542	GLU	-1	-0.818	-0.920	38.571	0.006	0.006	0.000	0.000	0.000	0.000
336	A	543	TYR	0	0.015	0.009	29.723	0.002	0.002	0.000	0.000	0.000	0.000
337	A	544	THR	0	-0.016	-0.017	33.690	0.001	0.001	0.000	0.000	0.000	0.000
338	A	545	PRO	0	-0.012	0.012	31.718	0.001	0.001	0.000	0.000	0.000	0.000
339	A	546	GLY	0	0.022	0.006	28.221	0.003	0.003	0.000	0.000	0.000	0.000
340	A	547	SER	0	-0.030	-0.023	27.602	0.005	0.005	0.000	0.000	0.000	0.000
341	A	548	GLY	0	0.000	0.008	29.497	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	549	GLY	0	0.034	0.017	32.637	0.001	0.001	0.000	0.000	0.000	0.000
343	A	550	PRO	0	-0.018	-0.024	33.227	0.004	0.004	0.000	0.000	0.000	0.000
344	A	551	GLY	0	-0.006	0.003	31.610	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	552	GLY	0	0.039	0.004	30.361	0.006	0.006	0.000	0.000	0.000	0.000
346	A	553	GLY	0	0.022	0.025	29.841	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	554	PRO	0	-0.013	-0.001	30.379	0.002	0.002	0.000	0.000	0.000	0.000
348	A	555	TYR	0	-0.011	-0.031	28.591	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	556	ASN	0	-0.059	-0.030	33.097	0.002	0.002	0.000	0.000	0.000	0.000
350	A	557	ASP	-1	-0.769	-0.903	35.597	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	558	ASP	-1	-0.945	-0.975	38.279	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	559	TYR	0	-0.064	-0.045	40.656	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	560	VAL	0	0.074	0.034	41.183	0.001	0.001	0.000	0.000	0.000	0.000
354	A	561	GLY	0	-0.021	-0.003	43.424	0.001	0.001	0.000	0.000	0.000	0.000
355	A	562	ASP	-1	-0.793	-0.891	39.625	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	563	GLU	-1	-0.782	-0.890	40.260	0.008	0.008	0.000	0.000	0.000	0.000
357	A	564	PHE	0	-0.041	-0.019	42.752	0.002	0.002	0.000	0.000	0.000	0.000
358	A	565	TYR	0	-0.026	-0.018	43.391	0.001	0.001	0.000	0.000	0.000	0.000
359	A	566	TRP	0	0.030	0.014	38.144	0.000	0.000	0.000	0.000	0.000	0.000
360	A	567	ALA	0	0.022	0.004	43.791	0.001	0.001	0.000	0.000	0.000	0.000
361	A	568	ALA	0	-0.007	-0.001	45.842	0.001	0.001	0.000	0.000	0.000	0.000
362	A	569	CYS	0	-0.063	-0.029	45.191	0.000	0.000	0.000	0.000	0.000	0.000
363	A	570	GLU	-1	-0.739	-0.817	42.574	0.014	0.014	0.000	0.000	0.000	0.000
364	A	571	LEU	0	0.028	0.003	46.456	0.001	0.001	0.000	0.000	0.000	0.000
365	A	572	TYR	0	-0.074	-0.026	49.932	0.000	0.000	0.000	0.000	0.000	0.000
366	A	573	VAL	0	-0.009	-0.009	47.362	0.000	0.000	0.000	0.000	0.000	0.000
367	A	574	THR	0	-0.061	-0.035	48.385	0.001	0.001	0.000	0.000	0.000	0.000
368	A	575	THR	0	-0.062	-0.042	50.917	0.000	0.000	0.000	0.000	0.000	0.000
369	A	576	GLY	0	-0.017	0.001	54.093	0.000	0.000	0.000	0.000	0.000	0.000
370	A	577	LYS	1	0.779	0.871	55.979	-0.011	-0.011	0.000	0.000	0.000	0.000
371	A	578	ASP	-1	-0.817	-0.929	56.341	0.004	0.004	0.000	0.000	0.000	0.000
372	A	579	GLU	-1	-0.852	-0.906	55.453	0.007	0.007	0.000	0.000	0.000	0.000
373	A	580	TYR	0	0.003	-0.029	51.967	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	581	LYS	1	0.888	0.957	52.824	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	582	ASN	0	-0.038	-0.035	54.364	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	583	TYR	0	0.024	0.024	49.377	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	584	LEU	0	-0.015	-0.015	49.169	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	585	MET	0	-0.045	-0.033	50.469	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	586	ASN	0	-0.100	-0.050	53.064	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	587	SER	0	0.003	0.028	46.977	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	588	PRO	0	-0.014	-0.014	46.779	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	589	HIS	0	0.006	0.008	42.676	0.000	0.000	0.000	0.000	0.000	0.000
383	A	590	TYR	0	-0.035	-0.050	45.237	0.001	0.001	0.000	0.000	0.000	0.000
384	A	591	LEU	0	-0.042	-0.022	45.780	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	592	GLU	-1	-0.831	-0.880	40.668	-0.015	-0.015	0.000	0.000	0.000	0.000
386	A	593	MET	0	0.003	0.023	37.100	0.002	0.002	0.000	0.000	0.000	0.000
387	A	594	PRO	0	-0.026	0.007	35.507	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	595	ALA	0	0.012	0.001	34.376	0.001	0.001	0.000	0.000	0.000	0.000
389	A	596	LYS	1	0.807	0.897	32.314	0.044	0.044	0.000	0.000	0.000	0.000
390	A	597	MET	0	-0.060	0.002	30.418	0.004	0.004	0.000	0.000	0.000	0.000
391	A	598	GLY	0	0.028	0.000	34.838	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	603	ALA	0	-0.042	-0.001	36.917	0.001	0.001	0.000	0.000	0.000	0.000
393	A	604	ASN	0	0.048	0.032	34.904	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	605	GLY	0	0.018	0.004	35.553	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	606	GLU	-1	-0.948	-0.988	29.900	-0.015	-0.015	0.000	0.000	0.000	0.000
396	A	607	ASP	-1	-0.728	-0.833	30.667	-0.019	-0.019	0.000	0.000	0.000	0.000
397	A	608	ASN	0	-0.090	-0.033	32.389	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	609	GLY	0	0.048	0.024	32.874	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	610	LEU	0	-0.030	-0.012	27.622	-0.008	-0.008	0.000	0.000	0.000	0.000
400	A	611	TRP	0	-0.083	-0.044	27.825	0.006	0.006	0.000	0.000	0.000	0.000
401	A	612	GLY	0	0.047	0.013	28.388	0.000	0.000	0.000	0.000	0.000	0.000
402	A	613	CYS	0	-0.093	-0.027	30.535	0.000	0.000	0.000	0.000	0.000	0.000
403	A	614	PHE	0	0.065	-0.001	32.139	0.001	0.001	0.000	0.000	0.000	0.000
404	A	615	THR	0	-0.030	-0.041	30.005	0.002	0.002	0.000	0.000	0.000	0.000
405	A	616	TRP	0	-0.012	-0.018	29.272	0.003	0.003	0.000	0.000	0.000	0.000
406	A	617	GLY	0	0.045	0.025	33.409	0.002	0.002	0.000	0.000	0.000	0.000
407	A	618	THR	0	-0.078	-0.053	34.342	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	619	THR	0	0.004	-0.024	35.592	0.001	0.001	0.000	0.000	0.000	0.000
409	A	620	GLN	0	0.007	-0.019	37.941	0.003	0.003	0.000	0.000	0.000	0.000
410	A	621	GLY	0	0.012	-0.011	37.621	0.001	0.001	0.000	0.000	0.000	0.000
411	A	622	LEU	0	-0.003	0.015	34.895	0.001	0.001	0.000	0.000	0.000	0.000
412	A	623	GLY	0	0.055	0.019	38.741	0.001	0.001	0.000	0.000	0.000	0.000
413	A	624	THR	0	-0.038	-0.041	41.214	0.001	0.001	0.000	0.000	0.000	0.000
414	A	625	ILE	0	0.001	0.008	36.365	0.000	0.000	0.000	0.000	0.000	0.000
415	A	626	THR	0	-0.039	-0.039	40.908	0.001	0.001	0.000	0.000	0.000	0.000
416	A	627	LEU	0	-0.041	-0.023	43.444	0.000	0.000	0.000	0.000	0.000	0.000
417	A	628	ALA	0	-0.017	-0.003	42.980	0.000	0.000	0.000	0.000	0.000	0.000
418	A	629	LEU	0	-0.038	-0.016	40.723	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	630	VAL	0	0.005	0.011	44.141	0.001	0.001	0.000	0.000	0.000	0.000
420	A	631	GLU	-1	-0.972	-0.971	46.973	0.007	0.007	0.000	0.000	0.000	0.000
421	A	632	ASN	0	-0.009	-0.027	49.228	0.000	0.000	0.000	0.000	0.000	0.000
422	A	633	GLY	0	0.034	0.016	52.435	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	634	LEU	0	-0.013	0.007	50.119	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	635	PRO	0	-0.022	-0.008	54.153	0.000	0.000	0.000	0.000	0.000	0.000
425	A	636	ALA	0	0.057	0.022	53.495	0.000	0.000	0.000	0.000	0.000	0.000
426	A	637	THR	0	-0.019	-0.016	52.313	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	638	ASP	-1	-0.829	-0.881	51.296	-0.005	-0.005	0.000	0.000	0.000	0.000
428	A	639	ILE	0	0.043	0.026	48.304	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	640	GLN	0	0.002	-0.004	46.727	0.001	0.001	0.000	0.000	0.000	0.000
430	A	641	LYS	1	0.838	0.912	46.227	0.011	0.011	0.000	0.000	0.000	0.000
431	A	642	ALA	0	0.050	0.026	44.596	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	643	ARG	1	0.869	0.948	42.947	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	644	ASN	0	-0.009	-0.007	42.373	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	645	ASN	0	-0.051	-0.027	42.136	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	646	ILE	0	0.032	0.020	37.903	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	647	ALA	0	0.026	0.020	37.850	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	648	LYS	1	0.922	0.958	38.307	0.021	0.021	0.000	0.000	0.000	0.000
438	A	649	ALA	0	-0.058	-0.025	35.933	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	650	ALA	0	0.058	0.026	33.881	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	651	ASP	-1	-0.796	-0.894	33.601	-0.031	-0.031	0.000	0.000	0.000	0.000
441	A	652	ARG	1	0.884	0.941	34.446	0.033	0.033	0.000	0.000	0.000	0.000
442	A	653	TRP	0	-0.019	-0.007	29.526	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	654	LEU	0	0.017	0.017	29.454	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	655	GLU	-1	-0.947	-0.962	30.617	-0.060	-0.060	0.000	0.000	0.000	0.000
445	A	656	ASN	0	-0.039	-0.043	27.634	-0.007	-0.007	0.000	0.000	0.000	0.000
446	A	657	ILE	0	-0.047	-0.010	25.662	-0.009	-0.009	0.000	0.000	0.000	0.000
447	A	658	GLU	-1	-0.795	-0.874	26.322	-0.077	-0.077	0.000	0.000	0.000	0.000
448	A	659	GLU	-1	-0.844	-0.907	28.236	-0.078	-0.078	0.000	0.000	0.000	0.000
449	A	660	GLN	0	-0.099	-0.055	22.580	-0.022	-0.022	0.000	0.000	0.000	0.000
450	A	661	GLY	0	0.037	0.018	21.374	0.001	0.001	0.000	0.000	0.000	0.000
451	A	662	TYR	0	-0.074	-0.062	14.505	-0.008	-0.008	0.000	0.000	0.000	0.000
452	A	663	ARG	1	0.718	0.820	19.752	0.094	0.094	0.000	0.000	0.000	0.000
453	A	664	LEU	0	0.010	0.000	19.940	0.009	0.009	0.000	0.000	0.000	0.000
454	A	665	PRO	0	0.048	0.027	23.226	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	666	ILE	0	0.004	0.032	21.650	0.004	0.004	0.000	0.000	0.000	0.000
456	A	667	LYS	1	0.783	0.882	24.985	0.061	0.061	0.000	0.000	0.000	0.000
457	A	668	GLN	0	-0.049	-0.041	23.005	0.011	0.011	0.000	0.000	0.000	0.000
458	A	669	ALA	0	-0.007	0.009	25.497	0.005	0.005	0.000	0.000	0.000	0.000
459	A	670	GLU	-1	-0.875	-0.934	27.913	-0.061	-0.061	0.000	0.000	0.000	0.000
460	A	671	ASP	-1	-0.751	-0.841	29.124	-0.052	-0.052	0.000	0.000	0.000	0.000
461	A	672	GLU	-1	-0.990	-0.999	30.820	-0.055	-0.055	0.000	0.000	0.000	0.000
462	A	673	ARG	1	0.820	0.886	25.959	0.053	0.053	0.000	0.000	0.000	0.000
463	A	674	GLY	0	0.034	0.044	25.950	-0.009	-0.009	0.000	0.000	0.000	0.000
464	A	675	GLY	0	-0.029	-0.014	23.130	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	676	TYR	0	-0.006	-0.040	18.901	0.001	0.001	0.000	0.000	0.000	0.000
466	A	677	PRO	0	0.043	0.021	21.911	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	678	TRP	0	0.074	0.014	21.568	-0.006	-0.006	0.000	0.000	0.000	0.000
468	A	679	GLY	0	0.031	0.018	20.806	0.005	0.005	0.000	0.000	0.000	0.000
469	A	680	SER	0	-0.034	-0.008	19.193	0.007	0.007	0.000	0.000	0.000	0.000
470	A	681	ASN	0	-0.011	-0.027	16.193	-0.020	-0.020	0.000	0.000	0.000	0.000
471	A	682	SER	0	-0.054	-0.033	20.651	0.006	0.006	0.000	0.000	0.000	0.000
472	A	683	PHE	0	0.020	0.013	24.110	0.002	0.002	0.000	0.000	0.000	0.000
473	A	684	ILE	0	0.013	0.005	20.769	0.001	0.001	0.000	0.000	0.000	0.000
474	A	685	LEU	0	-0.018	0.002	22.518	0.002	0.002	0.000	0.000	0.000	0.000
475	A	686	ASN	0	0.044	0.002	25.889	0.006	0.006	0.000	0.000	0.000	0.000
476	A	687	GLN	0	0.001	-0.035	27.112	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	688	MET	0	-0.024	0.008	23.551	0.001	0.001	0.000	0.000	0.000	0.000
478	A	689	ILE	0	0.004	0.018	29.172	0.002	0.002	0.000	0.000	0.000	0.000
479	A	690	VAL	0	-0.026	-0.016	31.884	0.001	0.001	0.000	0.000	0.000	0.000
480	A	691	MET	0	-0.049	-0.017	29.157	0.000	0.000	0.000	0.000	0.000	0.000
481	A	692	GLY	0	0.085	0.036	32.806	0.000	0.000	0.000	0.000	0.000	0.000
482	A	693	TYR	0	-0.044	-0.058	34.225	0.001	0.001	0.000	0.000	0.000	0.000
483	A	694	ALA	0	-0.011	0.000	36.255	0.000	0.000	0.000	0.000	0.000	0.000
484	A	695	TYR	0	-0.012	0.014	35.495	0.000	0.000	0.000	0.000	0.000	0.000
485	A	696	ASP	-1	-0.733	-0.807	37.717	0.011	0.011	0.000	0.000	0.000	0.000
486	A	697	PHE	0	-0.044	-0.031	39.997	0.001	0.001	0.000	0.000	0.000	0.000
487	A	698	THR	0	-0.078	-0.061	40.244	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	699	GLY	0	-0.010	0.007	40.765	0.000	0.000	0.000	0.000	0.000	0.000
489	A	700	ASP	-1	-0.894	-0.967	38.795	-0.021	-0.021	0.000	0.000	0.000	0.000
490	A	701	SER	0	0.011	-0.010	35.201	0.000	0.000	0.000	0.000	0.000	0.000
491	A	702	LYS	1	0.841	0.947	33.984	0.024	0.024	0.000	0.000	0.000	0.000
492	A	703	TYR	0	-0.040	-0.053	32.632	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	704	LEU	0	0.020	0.018	31.452	0.000	0.000	0.000	0.000	0.000	0.000
494	A	705	ASP	-1	-0.812	-0.909	29.842	-0.023	-0.023	0.000	0.000	0.000	0.000
495	A	706	GLY	0	0.014	0.003	28.197	-0.005	-0.005	0.000	0.000	0.000	0.000
496	A	707	MET	0	-0.051	-0.029	26.972	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	708	PHE	0	0.021	0.012	25.505	0.003	0.003	0.000	0.000	0.000	0.000
498	A	709	ASP	-1	-0.746	-0.825	23.747	-0.075	-0.075	0.000	0.000	0.000	0.000
499	A	710	GLY	0	0.026	0.002	22.264	-0.011	-0.011	0.000	0.000	0.000	0.000
500	A	711	ILE	0	-0.005	-0.010	21.342	-0.004	-0.004	0.000	0.000	0.000	0.000
501	A	712	SER	0	-0.017	-0.027	19.639	0.006	0.006	0.000	0.000	0.000	0.000
502	A	713	TYR	0	-0.015	0.010	16.881	-0.023	-0.023	0.000	0.000	0.000	0.000
503	A	714	LEU	0	-0.038	-0.012	16.270	-0.015	-0.015	0.000	0.000	0.000	0.000
504	A	715	LEU	0	0.004	0.005	15.886	0.015	0.015	0.000	0.000	0.000	0.000
505	A	716	GLY	0	0.055	0.030	12.764	0.019	0.019	0.000	0.000	0.000	0.000
506	A	717	ARG	1	0.711	0.860	13.133	0.034	0.034	0.000	0.000	0.000	0.000
507	A	718	ASN	0	-0.014	-0.047	12.144	-0.042	-0.042	0.000	0.000	0.000	0.000
508	A	719	ALA	0	0.034	0.010	12.615	-0.056	-0.056	0.000	0.000	0.000	0.000
509	A	720	MET	0	-0.052	-0.008	7.937	-0.118	-0.118	0.000	0.000	0.000	0.000
510	A	721	ASP	-1	-0.788	-0.876	7.803	-0.694	-0.694	0.000	0.000	0.000	0.000
511	A	722	GLN	0	-0.035	-0.006	8.029	-0.070	-0.070	0.000	0.000	0.000	0.000
512	A	723	SER	0	0.028	0.028	10.027	-0.012	-0.012	0.000	0.000	0.000	0.000
513	A	724	TYR	0	-0.010	-0.012	12.231	0.045	0.045	0.000	0.000	0.000	0.000
514	A	725	VAL	0	0.030	0.014	14.199	0.010	0.010	0.000	0.000	0.000	0.000
515	A	726	THR	0	-0.015	-0.026	14.522	0.030	0.030	0.000	0.000	0.000	0.000
516	A	727	GLY	0	-0.038	-0.030	14.364	-0.031	-0.031	0.000	0.000	0.000	0.000
517	A	728	TYR	0	-0.067	-0.043	15.089	-0.002	-0.002	0.000	0.000	0.000	0.000
518	A	729	GLY	0	0.074	0.038	12.930	-0.035	-0.035	0.000	0.000	0.000	0.000
519	A	730	GLU	-1	-0.890	-0.957	9.534	0.262	0.262	0.000	0.000	0.000	0.000
520	A	731	ARG	1	0.672	0.805	3.425	1.262	1.552	0.008	-0.049	-0.249	0.000
521	A	732	PRO	0	0.013	0.026	8.342	-0.110	-0.110	0.000	0.000	0.000	0.000
522	A	733	LEU	0	-0.020	-0.010	9.646	0.093	0.093	0.000	0.000	0.000	0.000
523	A	734	GLN	0	-0.089	-0.068	7.008	0.262	0.262	0.000	0.000	0.000	0.000
524	A	735	ASN	0	-0.126	-0.073	8.622	0.012	0.012	0.000	0.000	0.000	0.000
525	A	736	PRO	0	0.083	0.049	12.271	-0.056	-0.056	0.000	0.000	0.000	0.000
526	A	737	HIS	0	-0.073	-0.022	15.480	0.008	0.008	0.000	0.000	0.000	0.000
527	A	738	ASP	-1	-0.747	-0.891	17.940	0.135	0.135	0.000	0.000	0.000	0.000
528	A	739	ARG	1	0.790	0.881	19.957	-0.071	-0.071	0.000	0.000	0.000	0.000
529	A	740	PHE	0	-0.028	-0.008	22.240	0.005	0.005	0.000	0.000	0.000	0.000
530	A	741	TRP	0	0.024	-0.007	18.610	0.020	0.020	0.000	0.000	0.000	0.000
531	A	742	THR	0	0.046	0.025	15.970	0.030	0.030	0.000	0.000	0.000	0.000
532	A	743	PRO	0	0.033	0.001	13.267	-0.008	-0.008	0.000	0.000	0.000	0.000
533	A	744	GLN	0	-0.053	-0.027	8.673	-0.055	-0.055	0.000	0.000	0.000	0.000
534	A	745	THR	0	0.011	0.008	13.390	-0.036	-0.036	0.000	0.000	0.000	0.000
535	A	746	SER	0	-0.050	-0.039	17.060	-0.013	-0.013	0.000	0.000	0.000	0.000
536	A	747	LYS	1	0.949	0.972	11.942	-0.520	-0.520	0.000	0.000	0.000	0.000
537	A	748	ARG	1	0.849	0.934	17.287	-0.159	-0.159	0.000	0.000	0.000	0.000
538	A	749	PHE	0	-0.045	-0.002	18.622	-0.026	-0.026	0.000	0.000	0.000	0.000
539	A	750	PRO	0	-0.007	0.016	18.000	0.047	0.047	0.000	0.000	0.000	0.000
540	A	751	ALA	0	0.040	0.003	14.410	-0.002	-0.002	0.000	0.000	0.000	0.000
541	A	752	PRO	0	0.006	0.012	14.847	-0.035	-0.035	0.000	0.000	0.000	0.000
542	A	753	PRO	0	0.019	0.021	17.688	0.029	0.029	0.000	0.000	0.000	0.000
543	A	754	PRO	0	0.026	0.033	18.384	0.006	0.006	0.000	0.000	0.000	0.000
544	A	755	GLY	0	0.032	0.008	19.047	-0.022	-0.022	0.000	0.000	0.000	0.000
545	A	756	ILE	0	-0.013	-0.004	19.120	-0.025	-0.025	0.000	0.000	0.000	0.000
546	A	757	ILE	0	-0.031	-0.008	17.920	0.016	0.016	0.000	0.000	0.000	0.000
547	A	758	SER	0	0.006	-0.011	14.694	-0.014	-0.014	0.000	0.000	0.000	0.000
548	A	759	GLY	0	0.031	0.008	17.138	-0.016	-0.016	0.000	0.000	0.000	0.000
549	A	760	GLY	0	0.027	0.019	15.481	-0.011	-0.011	0.000	0.000	0.000	0.000
550	A	761	PRO	0	-0.039	-0.002	14.337	0.005	0.005	0.000	0.000	0.000	0.000
551	A	762	ASN	0	0.024	0.016	16.271	0.008	0.008	0.000	0.000	0.000	0.000
552	A	763	SER	0	-0.003	-0.014	18.330	-0.007	-0.007	0.000	0.000	0.000	0.000
553	A	764	ARG	1	0.744	0.851	19.674	0.063	0.063	0.000	0.000	0.000	0.000
554	A	765	PHE	0	-0.046	-0.030	16.005	0.007	0.007	0.000	0.000	0.000	0.000
555	A	766	GLU	-1	-0.722	-0.843	19.752	-0.037	-0.037	0.000	0.000	0.000	0.000
556	A	767	ASP	-1	-0.711	-0.811	16.775	-0.022	-0.022	0.000	0.000	0.000	0.000
557	A	768	PRO	0	0.012	-0.008	18.244	-0.017	-0.017	0.000	0.000	0.000	0.000
558	A	769	THR	0	-0.022	0.000	12.439	-0.013	-0.013	0.000	0.000	0.000	0.000
559	A	770	ILE	0	0.038	0.013	12.617	-0.033	-0.033	0.000	0.000	0.000	0.000
560	A	771	ASN	0	-0.128	-0.086	14.415	-0.032	-0.032	0.000	0.000	0.000	0.000
561	A	772	ALA	0	-0.043	-0.013	14.110	-0.006	-0.006	0.000	0.000	0.000	0.000
562	A	773	ALA	0	-0.029	-0.002	9.380	-0.021	-0.021	0.000	0.000	0.000	0.000
563	A	774	VAL	0	-0.018	0.001	9.511	-0.076	-0.076	0.000	0.000	0.000	0.000
564	A	775	LYS	1	0.858	0.936	11.954	0.303	0.303	0.000	0.000	0.000	0.000
565	A	776	LYS	1	0.898	0.953	15.247	0.112	0.112	0.000	0.000	0.000	0.000
566	A	777	ASP	-1	-0.858	-0.918	18.020	-0.216	-0.216	0.000	0.000	0.000	0.000
567	A	778	THR	0	-0.041	-0.036	13.300	-0.028	-0.028	0.000	0.000	0.000	0.000
568	A	779	PRO	0	0.004	0.004	14.998	0.024	0.024	0.000	0.000	0.000	0.000
569	A	780	PRO	0	0.042	0.007	16.381	-0.013	-0.013	0.000	0.000	0.000	0.000
570	A	781	GLN	0	0.055	0.016	15.329	-0.018	-0.018	0.000	0.000	0.000	0.000
571	A	782	LYS	1	0.802	0.866	12.056	0.401	0.401	0.000	0.000	0.000	0.000
572	A	783	CYS	0	-0.104	-0.014	12.347	-0.027	-0.027	0.000	0.000	0.000	0.000
573	A	784	PHE	0	0.020	-0.001	9.462	0.031	0.031	0.000	0.000	0.000	0.000
574	A	785	ILE	0	-0.006	-0.011	6.561	-0.081	-0.081	0.000	0.000	0.000	0.000
575	A	786	ASP	-1	-0.701	-0.827	8.215	0.448	0.448	0.000	0.000	0.000	0.000
576	A	787	HIS	0	-0.070	-0.042	8.822	0.081	0.081	0.000	0.000	0.000	0.000
577	A	788	THR	0	0.043	0.032	11.109	-0.032	-0.032	0.000	0.000	0.000	0.000
578	A	789	ASP	-1	-0.826	-0.929	14.300	0.086	0.086	0.000	0.000	0.000	0.000
579	A	790	SER	0	-0.113	-0.055	13.635	-0.035	-0.035	0.000	0.000	0.000	0.000
580	A	791	TRP	0	0.037	-0.003	15.759	-0.003	-0.003	0.000	0.000	0.000	0.000
581	A	792	SER	0	-0.070	-0.049	18.464	-0.004	-0.004	0.000	0.000	0.000	0.000
582	A	793	THR	0	-0.057	-0.050	14.109	-0.023	-0.023	0.000	0.000	0.000	0.000
583	A	794	ASN	0	0.003	0.008	12.607	-0.028	-0.028	0.000	0.000	0.000	0.000
584	A	795	GLU	-1	-0.826	-0.905	15.947	0.089	0.089	0.000	0.000	0.000	0.000
585	A	796	ILE	0	-0.011	-0.009	18.447	-0.002	-0.002	0.000	0.000	0.000	0.000
586	A	797	THR	0	0.024	-0.006	21.081	0.002	0.002	0.000	0.000	0.000	0.000
587	A	798	VAL	0	0.023	0.015	24.879	0.002	0.002	0.000	0.000	0.000	0.000
588	A	799	ASN	0	0.025	0.018	27.431	0.003	0.003	0.000	0.000	0.000	0.000
589	A	800	TRP	0	-0.016	0.006	20.701	-0.008	-0.008	0.000	0.000	0.000	0.000
590	A	801	ASN	0	-0.001	-0.018	22.649	0.000	0.000	0.000	0.000	0.000	0.000
591	A	802	ALA	0	0.019	0.032	25.192	0.001	0.001	0.000	0.000	0.000	0.000
592	A	803	PRO	0	0.005	0.002	26.399	0.000	0.000	0.000	0.000	0.000	0.000
593	A	804	PHE	0	0.042	0.019	20.959	-0.004	-0.004	0.000	0.000	0.000	0.000
594	A	805	ALA	0	0.041	0.028	25.256	0.001	0.001	0.000	0.000	0.000	0.000
595	A	806	TRP	0	-0.022	-0.015	27.895	-0.002	-0.002	0.000	0.000	0.000	0.000
596	A	807	VAL	0	-0.016	-0.012	25.962	-0.002	-0.002	0.000	0.000	0.000	0.000
597	A	808	THR	0	-0.002	-0.025	24.003	0.000	0.000	0.000	0.000	0.000	0.000
598	A	809	ALA	0	0.001	-0.006	26.988	0.001	0.001	0.000	0.000	0.000	0.000
599	A	810	TYR	0	-0.068	-0.038	30.600	-0.003	-0.003	0.000	0.000	0.000	0.000
600	A	811	LEU	0	-0.013	-0.016	25.621	-0.002	-0.002	0.000	0.000	0.000	0.000
601	A	812	ASP	-1	-0.703	-0.839	29.052	0.058	0.058	0.000	0.000	0.000	0.000
602	A	813	GLN	0	-0.012	0.019	30.469	-0.002	-0.002	0.000	0.000	0.000	0.000
603	A	814	TYR	0	-0.048	-0.028	31.726	-0.003	-0.003	0.000	0.000	0.000	0.000
604	A	815	THR	0	-0.100	-0.053	29.741	-0.001	-0.001	0.000	0.000	0.000	0.000
605	A	816	ASP	-1	-0.942	-0.952	32.818	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:208:ILE)