FMO DATABASE

FMODB ID: NNYRQ

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	605
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14582164.518687
FMO2-HF: Nuclear repulsion	14342336.02287
FMO2-HF: Total energy	-239828.495817
FMO2-MP2: Total energy	-240530.004524

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.
-1.725	1.244	0.253	-1.229	-1.993	-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 : -0.043 / q_NPA : -0.037

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	0.039	0.016	2.941	-3.350	-0.894	0.236	-1.151	-1.542	-0.004
4	A	211	GLN	0	0.013	0.003	4.729	0.479	0.610	-0.001	-0.005	-0.124	0.000
5	A	212	PRO	0	-0.014	0.019	6.791	0.010	0.010	0.000	0.000	0.000	0.000
6	A	213	ASP	-1	-0.762	-0.838	10.270	-0.441	-0.441	0.000	0.000	0.000	0.000
7	A	214	VAL	0	-0.071	-0.030	13.117	0.044	0.044	0.000	0.000	0.000	0.000
8	A	215	ARG	1	0.848	0.922	9.742	0.470	0.470	0.000	0.000	0.000	0.000
9	A	216	VAL	0	0.016	-0.011	14.525	0.017	0.017	0.000	0.000	0.000	0.000
10	A	217	ASN	0	0.023	0.006	15.379	0.020	0.020	0.000	0.000	0.000	0.000
11	A	218	GLN	0	-0.043	-0.024	10.099	0.103	0.103	0.000	0.000	0.000	0.000
12	A	219	VAL	0	0.002	0.029	15.368	0.036	0.036	0.000	0.000	0.000	0.000
13	A	220	GLY	0	0.011	-0.015	18.166	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	221	TYR	0	-0.027	-0.011	20.271	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	222	LEU	0	0.036	0.023	24.492	0.006	0.006	0.000	0.000	0.000	0.000
16	A	223	PRO	0	-0.019	-0.019	28.018	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	224	GLU	-1	-0.906	-0.941	30.299	0.003	0.003	0.000	0.000	0.000	0.000
18	A	225	GLY	0	0.026	0.004	30.191	0.004	0.004	0.000	0.000	0.000	0.000
19	A	226	LYS	1	0.902	0.962	26.983	0.032	0.032	0.000	0.000	0.000	0.000
20	A	227	LYS	1	0.749	0.886	24.489	0.006	0.006	0.000	0.000	0.000	0.000
21	A	228	VAL	0	0.014	0.011	22.940	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	229	ALA	0	-0.006	0.009	18.465	0.003	0.003	0.000	0.000	0.000	0.000
23	A	230	THR	0	0.009	-0.014	17.330	0.008	0.008	0.000	0.000	0.000	0.000
24	A	231	VAL	0	-0.010	-0.013	16.446	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	232	VAL	0	0.020	0.017	13.022	0.018	0.018	0.000	0.000	0.000	0.000
26	A	233	CYS	0	-0.030	-0.018	15.650	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	234	ASN	0	0.018	-0.003	18.155	0.011	0.011	0.000	0.000	0.000	0.000
28	A	235	SER	0	-0.066	-0.024	20.239	0.017	0.017	0.000	0.000	0.000	0.000
29	A	236	THR	0	0.025	-0.001	23.268	0.000	0.000	0.000	0.000	0.000	0.000
30	A	237	GLN	0	-0.043	-0.001	26.272	0.008	0.008	0.000	0.000	0.000	0.000
31	A	238	PRO	0	0.054	0.027	25.782	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	239	VAL	0	-0.031	-0.012	21.518	0.000	0.000	0.000	0.000	0.000	0.000
33	A	240	LYS	1	0.817	0.909	24.999	0.082	0.082	0.000	0.000	0.000	0.000
34	A	241	TRP	0	0.020	0.006	22.343	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	242	GLN	0	-0.061	-0.056	22.620	0.008	0.008	0.000	0.000	0.000	0.000
36	A	243	LEU	0	0.024	0.026	21.745	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	244	LYS	1	0.848	0.921	21.881	0.088	0.088	0.000	0.000	0.000	0.000
38	A	245	ASN	0	0.059	0.022	22.855	0.004	0.004	0.000	0.000	0.000	0.000
39	A	246	ALA	0	0.101	0.046	22.123	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	247	ALA	0	-0.090	-0.040	22.971	0.002	0.002	0.000	0.000	0.000	0.000
41	A	248	GLY	0	0.012	0.011	23.401	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	249	VAL	0	-0.071	-0.037	24.344	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	250	VAL	0	-0.023	-0.016	25.824	0.001	0.001	0.000	0.000	0.000	0.000
44	A	251	VAL	0	-0.046	-0.025	26.491	0.005	0.005	0.000	0.000	0.000	0.000
45	A	252	LEU	0	0.016	0.017	27.129	0.003	0.003	0.000	0.000	0.000	0.000
46	A	253	GLU	-1	-0.843	-0.903	26.938	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	254	GLY	0	0.036	0.022	27.256	0.007	0.007	0.000	0.000	0.000	0.000
48	A	255	TYR	0	-0.036	-0.025	26.699	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	256	THR	0	-0.009	-0.017	21.815	0.009	0.009	0.000	0.000	0.000	0.000
50	A	257	GLU	-1	-0.843	-0.920	25.056	-0.070	-0.070	0.000	0.000	0.000	0.000
51	A	258	PRO	0	-0.070	-0.040	24.603	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	259	LYS	1	0.861	0.953	23.716	0.097	0.097	0.000	0.000	0.000	0.000
53	A	260	GLY	0	0.012	0.004	24.110	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	261	LEU	0	-0.045	-0.020	20.308	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	262	ASP	-1	-0.747	-0.845	19.680	-0.127	-0.127	0.000	0.000	0.000	0.000
56	A	263	LYS	1	0.886	0.941	20.532	0.072	0.072	0.000	0.000	0.000	0.000
57	A	264	ASP	-1	-0.711	-0.817	19.669	-0.099	-0.099	0.000	0.000	0.000	0.000
58	A	265	SER	0	-0.032	-0.048	15.637	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	266	GLN	0	-0.090	-0.059	15.985	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	267	ASP	-1	-0.751	-0.825	14.161	-0.365	-0.365	0.000	0.000	0.000	0.000
61	A	268	TYR	0	-0.023	-0.020	17.086	0.036	0.036	0.000	0.000	0.000	0.000
62	A	269	VAL	0	0.008	0.007	17.280	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	270	HIS	0	-0.001	0.011	19.826	0.021	0.021	0.000	0.000	0.000	0.000
64	A	271	TRP	0	-0.012	-0.002	20.759	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	272	LEU	0	-0.011	-0.012	20.556	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	273	ASP	-1	-0.799	-0.866	23.291	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	274	PHE	0	-0.027	-0.028	21.942	0.000	0.000	0.000	0.000	0.000	0.000
68	A	275	SER	0	0.032	-0.025	26.977	0.009	0.009	0.000	0.000	0.000	0.000
69	A	276	ASP	-1	-0.931	-0.952	29.011	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	277	PHE	0	-0.098	-0.043	27.346	0.003	0.003	0.000	0.000	0.000	0.000
71	A	278	ALA	0	0.083	0.032	29.234	0.002	0.002	0.000	0.000	0.000	0.000
72	A	279	THR	0	-0.074	-0.033	30.005	0.005	0.005	0.000	0.000	0.000	0.000
73	A	280	GLU	-1	-0.759	-0.865	28.703	0.046	0.046	0.000	0.000	0.000	0.000
74	A	281	GLY	0	-0.054	-0.030	26.933	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	282	ILE	0	-0.031	-0.013	22.141	0.002	0.002	0.000	0.000	0.000	0.000
76	A	283	GLY	0	0.019	0.003	19.703	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	284	TYR	0	-0.107	-0.061	20.699	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	285	TYR	0	-0.037	-0.021	17.040	0.016	0.016	0.000	0.000	0.000	0.000
79	A	286	PHE	0	0.035	0.009	17.976	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	287	GLU	-1	-0.811	-0.879	17.609	-0.129	-0.129	0.000	0.000	0.000	0.000
81	A	288	LEU	0	-0.002	-0.008	17.398	0.021	0.021	0.000	0.000	0.000	0.000
82	A	289	PRO	0	-0.010	-0.002	20.034	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	290	THR	0	-0.037	-0.026	22.367	0.000	0.000	0.000	0.000	0.000	0.000
84	A	291	VAL	0	-0.020	0.002	17.517	0.002	0.002	0.000	0.000	0.000	0.000
85	A	292	ASN	0	-0.047	-0.026	19.049	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	293	SER	0	-0.029	-0.050	14.057	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	294	PRO	0	-0.022	-0.010	10.785	0.042	0.042	0.000	0.000	0.000	0.000
88	A	295	THR	0	-0.031	-0.039	8.367	-0.062	-0.062	0.000	0.000	0.000	0.000
89	A	296	ASN	0	0.004	0.032	11.673	0.010	0.010	0.000	0.000	0.000	0.000
90	A	297	TYR	0	-0.002	-0.012	10.222	0.018	0.018	0.000	0.000	0.000	0.000
91	A	298	SER	0	-0.010	0.001	13.674	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	299	HIS	0	-0.029	-0.031	8.136	0.057	0.057	0.000	0.000	0.000	0.000
93	A	300	PRO	0	-0.020	-0.018	13.320	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	301	PHE	0	0.022	0.025	16.119	0.017	0.017	0.000	0.000	0.000	0.000
95	A	302	ASP	-1	-0.776	-0.885	18.808	0.115	0.115	0.000	0.000	0.000	0.000
96	A	303	ILE	0	-0.047	-0.012	22.242	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	304	ARG	1	0.816	0.869	21.578	-0.122	-0.122	0.000	0.000	0.000	0.000
98	A	305	LYS	1	0.886	0.908	27.382	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	306	ASP	-1	-0.810	-0.881	26.937	0.100	0.100	0.000	0.000	0.000	0.000
100	A	307	ILE	0	-0.071	-0.016	22.168	0.014	0.014	0.000	0.000	0.000	0.000
101	A	308	TYR	0	0.047	-0.008	22.321	0.015	0.015	0.000	0.000	0.000	0.000
102	A	309	THR	0	-0.035	-0.030	25.624	0.002	0.002	0.000	0.000	0.000	0.000
103	A	310	GLN	0	-0.056	-0.039	24.314	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	311	MET	0	0.014	0.026	20.194	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	312	LYS	1	0.816	0.913	23.947	-0.086	-0.086	0.000	0.000	0.000	0.000
106	A	313	TYR	0	-0.021	-0.017	27.217	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	314	ASP	-1	-0.811	-0.881	22.626	0.189	0.189	0.000	0.000	0.000	0.000
108	A	315	ALA	0	-0.004	0.004	24.256	0.002	0.002	0.000	0.000	0.000	0.000
109	A	316	LEU	0	0.000	-0.010	25.136	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	317	ALA	0	0.007	0.012	26.119	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	318	PHE	0	0.003	-0.001	23.115	0.003	0.003	0.000	0.000	0.000	0.000
112	A	319	PHE	0	0.001	-0.011	26.004	0.000	0.000	0.000	0.000	0.000	0.000
113	A	320	TYR	0	0.085	0.047	29.554	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	321	HIS	0	0.003	-0.005	25.773	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	322	LYS	1	0.800	0.927	23.975	-0.140	-0.140	0.000	0.000	0.000	0.000
116	A	323	ARG	1	0.734	0.859	28.956	-0.094	-0.094	0.000	0.000	0.000	0.000
117	A	324	SER	0	-0.045	-0.012	32.578	0.004	0.004	0.000	0.000	0.000	0.000
118	A	325	GLY	0	-0.024	-0.040	34.544	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	326	ILE	0	-0.020	-0.013	35.004	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	327	PRO	0	-0.024	-0.012	34.716	0.005	0.005	0.000	0.000	0.000	0.000
121	A	328	ILE	0	-0.008	0.020	28.738	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	329	GLU	-1	-0.905	-0.948	31.763	0.103	0.103	0.000	0.000	0.000	0.000
123	A	330	MET	0	-0.066	0.013	28.504	0.007	0.007	0.000	0.000	0.000	0.000
124	A	331	PRO	0	0.016	-0.020	32.136	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	332	TYR	0	0.057	0.023	30.987	0.008	0.008	0.000	0.000	0.000	0.000
126	A	333	ALA	0	-0.014	-0.010	27.984	0.005	0.005	0.000	0.000	0.000	0.000
127	A	334	GLY	0	0.020	0.004	26.514	0.014	0.014	0.000	0.000	0.000	0.000
128	A	335	GLY	0	0.011	-0.019	24.943	0.016	0.016	0.000	0.000	0.000	0.000
129	A	336	GLU	-1	-0.954	-0.972	26.033	0.177	0.177	0.000	0.000	0.000	0.000
130	A	337	GLN	0	0.005	0.006	21.278	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	338	TRP	0	-0.089	-0.055	19.502	0.000	0.000	0.000	0.000	0.000	0.000
132	A	339	THR	0	-0.043	-0.025	25.245	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	340	ARG	1	0.806	0.889	28.161	-0.119	-0.119	0.000	0.000	0.000	0.000
134	A	341	PRO	0	0.016	0.010	30.576	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	342	ALA	0	-0.005	0.006	33.061	0.003	0.003	0.000	0.000	0.000	0.000
136	A	343	GLY	0	0.002	0.002	33.589	0.000	0.000	0.000	0.000	0.000	0.000
137	A	344	HIS	0	0.054	0.039	32.264	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	345	ILE	0	0.019	0.017	37.077	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	346	GLY	0	-0.062	-0.030	40.174	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	347	ILE	0	-0.044	-0.017	39.587	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	348	GLU	-1	-0.766	-0.877	39.114	0.059	0.059	0.000	0.000	0.000	0.000
142	A	349	PRO	0	-0.047	-0.015	35.322	0.002	0.002	0.000	0.000	0.000	0.000
143	A	350	ASN	0	-0.011	-0.005	34.074	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	351	LYS	1	0.757	0.863	37.526	-0.059	-0.059	0.000	0.000	0.000	0.000
145	A	352	GLY	0	0.037	0.030	39.385	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	353	ASP	-1	-0.770	-0.886	37.491	0.065	0.065	0.000	0.000	0.000	0.000
147	A	354	THR	0	0.014	-0.005	40.731	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	355	ASN	0	-0.076	-0.039	44.069	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	356	VAL	0	0.013	0.026	41.043	0.000	0.000	0.000	0.000	0.000	0.000
150	A	357	PRO	0	-0.003	0.001	43.568	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	358	THR	0	0.022	-0.002	43.937	0.002	0.002	0.000	0.000	0.000	0.000
152	A	359	TRP	0	-0.073	-0.051	36.500	0.001	0.001	0.000	0.000	0.000	0.000
153	A	360	PRO	0	0.005	0.010	42.232	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	361	GLN	0	0.008	-0.009	44.637	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	362	ASP	-1	-0.938	-0.964	45.740	0.019	0.019	0.000	0.000	0.000	0.000
156	A	363	ASP	-1	-0.824	-0.867	39.645	0.024	0.024	0.000	0.000	0.000	0.000
157	A	364	GLU	-1	-0.864	-0.911	39.614	0.010	0.010	0.000	0.000	0.000	0.000
158	A	365	TYR	0	-0.047	-0.051	37.474	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	366	ALA	0	0.000	0.013	40.088	0.002	0.002	0.000	0.000	0.000	0.000
160	A	367	GLY	0	0.034	0.031	42.616	0.001	0.001	0.000	0.000	0.000	0.000
161	A	368	ILE	0	-0.060	-0.032	43.571	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	369	PRO	0	0.006	-0.010	46.986	0.001	0.001	0.000	0.000	0.000	0.000
163	A	370	GLN	0	-0.011	-0.003	44.202	0.001	0.001	0.000	0.000	0.000	0.000
164	A	371	LYS	1	0.860	0.917	49.626	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	372	ASN	0	-0.016	0.004	50.184	0.002	0.002	0.000	0.000	0.000	0.000
166	A	373	TYR	0	-0.026	-0.023	48.184	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	374	THR	0	-0.016	-0.014	47.541	0.000	0.000	0.000	0.000	0.000	0.000
168	A	375	LYS	1	0.820	0.916	45.527	-0.034	-0.034	0.000	0.000	0.000	0.000
169	A	376	ASP	-1	-0.816	-0.864	44.688	0.051	0.051	0.000	0.000	0.000	0.000
170	A	377	VAL	0	-0.005	-0.025	40.498	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	378	THR	0	-0.054	-0.041	39.971	0.003	0.003	0.000	0.000	0.000	0.000
172	A	379	GLY	0	0.040	0.023	38.361	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	380	GLY	0	0.081	0.031	36.772	0.000	0.000	0.000	0.000	0.000	0.000
174	A	381	TRP	0	-0.042	-0.039	31.255	0.004	0.004	0.000	0.000	0.000	0.000
175	A	382	TYR	0	-0.093	-0.066	29.017	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	383	ASP	-1	-0.802	-0.874	29.088	0.067	0.067	0.000	0.000	0.000	0.000
177	A	384	ALA	0	0.063	0.026	24.415	0.001	0.001	0.000	0.000	0.000	0.000
178	A	385	GLY	0	0.028	0.043	22.488	0.012	0.012	0.000	0.000	0.000	0.000
179	A	386	ASP	-1	-0.852	-0.912	23.365	0.082	0.082	0.000	0.000	0.000	0.000
180	A	387	HIS	0	0.001	-0.014	26.601	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	388	GLY	0	0.006	0.011	30.036	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	389	LYS	1	0.798	0.897	31.556	-0.059	-0.059	0.000	0.000	0.000	0.000
183	A	390	TYR	0	-0.057	-0.061	30.061	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	391	VAL	0	0.041	0.036	35.169	0.002	0.002	0.000	0.000	0.000	0.000
185	A	392	VAL	0	0.001	0.003	34.901	0.000	0.000	0.000	0.000	0.000	0.000
186	A	393	ASN	0	-0.025	-0.032	28.906	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	394	GLY	0	0.082	0.040	32.764	0.003	0.003	0.000	0.000	0.000	0.000
188	A	395	GLY	0	-0.034	-0.014	34.414	0.001	0.001	0.000	0.000	0.000	0.000
189	A	396	ILE	0	0.022	0.012	31.999	0.001	0.001	0.000	0.000	0.000	0.000
190	A	397	ALA	0	0.000	0.019	31.266	0.001	0.001	0.000	0.000	0.000	0.000
191	A	398	VAL	0	0.040	0.009	32.657	0.002	0.002	0.000	0.000	0.000	0.000
192	A	399	TRP	0	-0.021	-0.016	35.484	0.000	0.000	0.000	0.000	0.000	0.000
193	A	400	THR	0	-0.045	-0.037	31.265	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	401	LEU	0	0.012	-0.002	31.025	0.000	0.000	0.000	0.000	0.000	0.000
195	A	402	MET	0	-0.035	-0.007	34.763	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	403	ASN	0	0.033	0.053	36.689	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	404	MET	0	-0.018	0.022	31.531	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	405	TYR	0	-0.034	-0.032	36.314	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	406	GLU	-1	-0.801	-0.877	38.870	0.028	0.028	0.000	0.000	0.000	0.000
200	A	407	ARG	1	0.799	0.874	36.424	-0.035	-0.035	0.000	0.000	0.000	0.000
201	A	408	ALA	0	0.015	0.011	38.210	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	409	LYS	1	0.957	0.987	40.214	-0.035	-0.035	0.000	0.000	0.000	0.000
203	A	410	ILE	0	-0.054	-0.020	43.691	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	411	ARG	1	0.794	0.884	39.820	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	412	GLY	0	-0.021	-0.005	43.670	0.000	0.000	0.000	0.000	0.000	0.000
206	A	413	LEU	0	-0.029	-0.023	38.512	0.001	0.001	0.000	0.000	0.000	0.000
207	A	414	ASP	-1	-0.826	-0.914	40.077	0.043	0.043	0.000	0.000	0.000	0.000
208	A	415	ASN	0	-0.037	-0.020	41.903	0.002	0.002	0.000	0.000	0.000	0.000
209	A	416	TRP	0	-0.023	-0.014	32.797	0.004	0.004	0.000	0.000	0.000	0.000
210	A	417	GLY	0	0.004	-0.001	34.878	0.000	0.000	0.000	0.000	0.000	0.000
211	A	418	PRO	0	-0.007	-0.014	32.636	0.000	0.000	0.000	0.000	0.000	0.000
212	A	419	TYR	0	-0.020	-0.015	34.792	0.000	0.000	0.000	0.000	0.000	0.000
213	A	420	ARG	1	0.905	0.957	38.304	-0.068	-0.068	0.000	0.000	0.000	0.000
214	A	421	ASP	-1	-0.829	-0.901	39.336	0.062	0.062	0.000	0.000	0.000	0.000
215	A	422	GLY	0	0.031	0.008	39.080	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	423	GLY	0	-0.108	-0.041	36.692	0.003	0.003	0.000	0.000	0.000	0.000
217	A	424	MET	0	-0.051	-0.038	33.023	0.006	0.006	0.000	0.000	0.000	0.000
218	A	425	ASN	0	-0.022	-0.009	30.076	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	426	ILE	0	-0.004	-0.004	32.502	0.008	0.008	0.000	0.000	0.000	0.000
220	A	427	PRO	0	0.017	0.005	34.966	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	428	GLU	-1	-0.839	-0.913	37.700	0.075	0.075	0.000	0.000	0.000	0.000
222	A	429	GLN	0	-0.088	-0.025	35.676	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	430	ASN	0	-0.062	-0.040	39.486	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	431	ASN	0	-0.045	-0.036	43.088	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	432	GLY	0	-0.039	-0.006	45.091	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	433	TYR	0	-0.059	-0.035	43.777	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	434	PRO	0	0.013	0.010	41.117	0.003	0.003	0.000	0.000	0.000	0.000
228	A	435	ASP	-1	-0.662	-0.822	36.630	0.074	0.074	0.000	0.000	0.000	0.000
229	A	436	ILE	0	-0.018	-0.022	34.134	0.002	0.002	0.000	0.000	0.000	0.000
230	A	437	LEU	0	-0.028	-0.015	36.710	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	438	ASP	-1	-0.764	-0.882	39.422	0.057	0.057	0.000	0.000	0.000	0.000
232	A	439	GLU	-1	-0.807	-0.876	32.836	0.090	0.090	0.000	0.000	0.000	0.000
233	A	440	ALA	0	-0.007	-0.013	36.292	0.000	0.000	0.000	0.000	0.000	0.000
234	A	441	ARG	1	0.782	0.881	37.606	-0.048	-0.048	0.000	0.000	0.000	0.000
235	A	442	TRP	0	0.006	0.008	36.027	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	443	GLU	-1	-0.823	-0.915	35.501	0.061	0.061	0.000	0.000	0.000	0.000
237	A	444	ILE	0	-0.024	-0.012	37.929	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	445	GLU	-1	-0.795	-0.925	41.403	0.042	0.042	0.000	0.000	0.000	0.000
239	A	446	PHE	0	-0.032	-0.013	37.013	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	447	PHE	0	0.004	-0.008	37.474	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	448	LYS	1	0.805	0.921	42.173	-0.042	-0.042	0.000	0.000	0.000	0.000
242	A	449	LYS	1	0.836	0.933	42.982	-0.051	-0.051	0.000	0.000	0.000	0.000
243	A	450	MET	0	-0.037	-0.006	39.418	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	451	GLN	0	-0.039	-0.009	44.246	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	452	VAL	0	-0.021	0.005	47.471	0.001	0.001	0.000	0.000	0.000	0.000
246	A	453	THR	0	-0.025	-0.040	50.012	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	454	GLU	-1	-0.853	-0.957	53.405	0.018	0.018	0.000	0.000	0.000	0.000
248	A	455	LYS	1	0.894	0.938	55.464	-0.028	-0.028	0.000	0.000	0.000	0.000
249	A	456	GLU	-1	-0.820	-0.869	50.413	0.030	0.030	0.000	0.000	0.000	0.000
250	A	457	ASP	-1	-0.767	-0.867	52.962	0.018	0.018	0.000	0.000	0.000	0.000
251	A	458	PRO	0	0.033	0.023	54.798	0.000	0.000	0.000	0.000	0.000	0.000
252	A	459	SER	0	-0.134	-0.070	55.335	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	460	ILE	0	-0.003	-0.011	49.639	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	461	ALA	0	0.029	0.038	51.816	0.001	0.001	0.000	0.000	0.000	0.000
255	A	462	GLY	0	-0.006	-0.004	51.600	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	463	MET	0	-0.029	0.003	47.598	0.000	0.000	0.000	0.000	0.000	0.000
257	A	464	VAL	0	0.012	-0.001	43.056	0.001	0.001	0.000	0.000	0.000	0.000
258	A	465	HIS	0	-0.009	-0.011	42.363	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	466	HIS	1	0.837	0.917	36.289	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	467	LYS	1	0.805	0.893	33.869	-0.035	-0.035	0.000	0.000	0.000	0.000
261	A	468	ILE	0	-0.014	0.006	36.718	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	469	HIS	0	0.047	0.020	33.156	0.001	0.001	0.000	0.000	0.000	0.000
263	A	470	ASP	-1	-0.776	-0.845	31.675	0.066	0.066	0.000	0.000	0.000	0.000
264	A	471	PHE	0	0.006	0.012	34.591	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	472	ARG	1	0.766	0.858	32.941	-0.034	-0.034	0.000	0.000	0.000	0.000
266	A	473	TRP	0	0.082	0.047	27.022	0.007	0.007	0.000	0.000	0.000	0.000
267	A	474	THR	0	-0.016	0.000	28.069	0.000	0.000	0.000	0.000	0.000	0.000
268	A	475	ALA	0	-0.021	-0.015	23.782	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	476	LEU	0	0.025	0.004	18.153	0.000	0.000	0.000	0.000	0.000	0.000
270	A	477	GLY	0	-0.015	-0.010	22.014	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	478	MET	0	-0.075	-0.041	22.625	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	479	LEU	0	-0.009	-0.006	25.539	0.005	0.005	0.000	0.000	0.000	0.000
273	A	480	PRO	0	0.039	0.021	27.756	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	481	HIS	0	0.031	0.019	30.575	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	482	GLU	-1	-0.918	-0.955	28.391	0.124	0.124	0.000	0.000	0.000	0.000
276	A	483	ASH	0	-0.039	-0.051	31.157	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	484	PRO	0	-0.008	0.000	32.098	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	485	GLN	0	-0.025	-0.001	32.338	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	486	PRO	0	-0.002	-0.011	35.600	0.001	0.001	0.000	0.000	0.000	0.000
280	A	487	ARG	1	0.778	0.860	33.207	-0.065	-0.065	0.000	0.000	0.000	0.000
281	A	488	TYR	0	0.002	-0.019	38.719	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	489	LEU	0	0.016	0.005	39.526	0.002	0.002	0.000	0.000	0.000	0.000
283	A	490	ARG	1	0.831	0.908	37.689	-0.029	-0.029	0.000	0.000	0.000	0.000
284	A	491	PRO	0	0.038	0.027	41.018	0.001	0.001	0.000	0.000	0.000	0.000
285	A	492	VAL	0	-0.006	0.001	42.698	0.001	0.001	0.000	0.000	0.000	0.000
286	A	493	SER	0	0.013	0.013	41.599	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	494	THR	0	0.006	-0.010	43.844	0.002	0.002	0.000	0.000	0.000	0.000
288	A	495	ALA	0	0.085	0.055	39.934	0.001	0.001	0.000	0.000	0.000	0.000
289	A	496	ALA	0	-0.035	-0.007	40.578	0.002	0.002	0.000	0.000	0.000	0.000
290	A	497	THR	0	-0.021	-0.027	41.596	0.002	0.002	0.000	0.000	0.000	0.000
291	A	498	LEU	0	0.019	0.014	43.771	0.001	0.001	0.000	0.000	0.000	0.000
292	A	499	ASN	0	0.008	-0.001	37.972	0.003	0.003	0.000	0.000	0.000	0.000
293	A	500	PHE	0	-0.019	0.008	41.342	0.002	0.002	0.000	0.000	0.000	0.000
294	A	501	ALA	0	-0.011	-0.013	43.544	0.001	0.001	0.000	0.000	0.000	0.000
295	A	502	ALA	0	0.019	0.007	42.298	0.000	0.000	0.000	0.000	0.000	0.000
296	A	503	THR	0	-0.007	-0.020	39.250	0.001	0.001	0.000	0.000	0.000	0.000
297	A	504	LEU	0	0.006	0.010	42.477	0.002	0.002	0.000	0.000	0.000	0.000
298	A	505	ALA	0	0.026	0.021	45.550	0.000	0.000	0.000	0.000	0.000	0.000
299	A	506	GLN	0	0.027	0.021	39.613	0.000	0.000	0.000	0.000	0.000	0.000
300	A	507	SER	0	0.013	-0.009	43.518	0.001	0.001	0.000	0.000	0.000	0.000
301	A	508	ALA	0	-0.031	-0.014	44.796	0.000	0.000	0.000	0.000	0.000	0.000
302	A	509	ARG	1	0.712	0.801	44.150	-0.027	-0.027	0.000	0.000	0.000	0.000
303	A	510	LEU	0	-0.050	-0.019	42.204	0.000	0.000	0.000	0.000	0.000	0.000
304	A	511	TRP	0	0.021	0.005	42.575	0.000	0.000	0.000	0.000	0.000	0.000
305	A	512	LYS	1	0.816	0.895	47.692	-0.027	-0.027	0.000	0.000	0.000	0.000
306	A	513	ASP	-1	-0.899	-0.935	50.654	0.028	0.028	0.000	0.000	0.000	0.000
307	A	514	TYR	0	-0.027	0.006	45.834	0.000	0.000	0.000	0.000	0.000	0.000
308	A	515	ASP	-1	-0.781	-0.894	48.894	0.040	0.040	0.000	0.000	0.000	0.000
309	A	516	PRO	0	0.024	0.009	50.740	0.000	0.000	0.000	0.000	0.000	0.000
310	A	517	THR	0	-0.036	-0.015	53.415	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	518	PHE	0	0.027	0.020	44.385	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	519	ALA	0	0.021	0.027	49.562	0.000	0.000	0.000	0.000	0.000	0.000
313	A	520	ALA	0	-0.019	-0.020	50.556	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	521	ASP	-1	-0.846	-0.920	50.438	0.032	0.032	0.000	0.000	0.000	0.000
315	A	522	CYS	0	-0.031	-0.014	47.335	0.000	0.000	0.000	0.000	0.000	0.000
316	A	523	LEU	0	0.008	0.001	49.351	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	524	GLU	-1	-0.897	-0.932	51.709	0.024	0.024	0.000	0.000	0.000	0.000
318	A	525	LYS	1	0.826	0.882	49.839	-0.029	-0.029	0.000	0.000	0.000	0.000
319	A	526	ALA	0	0.038	0.025	48.558	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	527	GLU	-1	-0.802	-0.872	49.763	0.017	0.017	0.000	0.000	0.000	0.000
321	A	528	ILE	0	-0.054	-0.022	52.894	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	529	ALA	0	0.015	0.014	48.196	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	530	TRP	0	0.000	0.005	49.036	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	531	GLN	0	-0.027	-0.023	51.077	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	532	ALA	0	-0.033	-0.004	51.535	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	533	ALA	0	0.043	0.003	48.676	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	534	LEU	0	-0.020	-0.005	50.377	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	535	LYS	1	0.890	0.957	53.170	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	536	HIS	1	0.763	0.866	50.899	-0.015	-0.015	0.000	0.000	0.000	0.000
330	A	537	PRO	0	0.070	0.042	49.313	0.001	0.001	0.000	0.000	0.000	0.000
331	A	538	ASP	-1	-0.848	-0.889	47.669	0.007	0.007	0.000	0.000	0.000	0.000
332	A	539	ILE	0	-0.054	-0.018	45.503	0.000	0.000	0.000	0.000	0.000	0.000
333	A	540	TYR	0	-0.019	-0.022	42.004	0.002	0.002	0.000	0.000	0.000	0.000
334	A	541	ALA	0	-0.033	-0.009	38.353	0.001	0.001	0.000	0.000	0.000	0.000
335	A	542	GLU	-1	-0.823	-0.926	39.209	0.017	0.017	0.000	0.000	0.000	0.000
336	A	543	TYR	0	0.002	-0.004	30.228	0.002	0.002	0.000	0.000	0.000	0.000
337	A	544	THR	0	-0.004	-0.010	33.893	0.000	0.000	0.000	0.000	0.000	0.000
338	A	545	PRO	0	-0.011	0.005	32.068	0.001	0.001	0.000	0.000	0.000	0.000
339	A	546	GLY	0	0.026	0.008	28.478	0.003	0.003	0.000	0.000	0.000	0.000
340	A	547	SER	0	-0.047	-0.022	27.930	0.006	0.006	0.000	0.000	0.000	0.000
341	A	548	GLY	0	-0.005	-0.007	29.698	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	549	GLY	0	0.025	0.017	32.342	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	550	PRO	0	-0.002	-0.020	33.633	0.004	0.004	0.000	0.000	0.000	0.000
344	A	551	GLY	0	-0.020	-0.003	31.448	0.000	0.000	0.000	0.000	0.000	0.000
345	A	552	GLY	0	0.033	0.004	30.442	0.006	0.006	0.000	0.000	0.000	0.000
346	A	553	GLY	0	0.009	0.018	29.935	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	554	PRO	0	-0.013	-0.002	30.539	0.001	0.001	0.000	0.000	0.000	0.000
348	A	555	TYR	0	-0.021	-0.027	28.743	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	556	ASN	0	-0.021	-0.017	33.620	0.001	0.001	0.000	0.000	0.000	0.000
350	A	557	ASP	-1	-0.749	-0.902	35.433	0.010	0.010	0.000	0.000	0.000	0.000
351	A	558	ASP	-1	-0.981	-0.988	38.054	0.003	0.003	0.000	0.000	0.000	0.000
352	A	559	TYR	0	-0.056	-0.036	40.672	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	560	VAL	0	0.074	0.031	41.171	0.001	0.001	0.000	0.000	0.000	0.000
354	A	561	GLY	0	-0.024	-0.005	43.526	0.001	0.001	0.000	0.000	0.000	0.000
355	A	562	ASP	-1	-0.792	-0.889	39.598	0.012	0.012	0.000	0.000	0.000	0.000
356	A	563	GLU	-1	-0.773	-0.901	39.508	0.021	0.021	0.000	0.000	0.000	0.000
357	A	564	PHE	0	-0.039	-0.014	42.782	0.002	0.002	0.000	0.000	0.000	0.000
358	A	565	TYR	0	-0.026	-0.019	43.341	0.000	0.000	0.000	0.000	0.000	0.000
359	A	566	TRP	0	0.034	0.019	38.246	0.001	0.001	0.000	0.000	0.000	0.000
360	A	567	ALA	0	0.022	-0.001	43.752	0.001	0.001	0.000	0.000	0.000	0.000
361	A	568	ALA	0	-0.015	-0.002	45.969	0.001	0.001	0.000	0.000	0.000	0.000
362	A	569	CYS	0	-0.051	-0.029	45.328	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	570	GLU	-1	-0.740	-0.816	42.704	0.026	0.026	0.000	0.000	0.000	0.000
364	A	571	LEU	0	0.018	0.000	46.665	0.001	0.001	0.000	0.000	0.000	0.000
365	A	572	TYR	0	-0.047	-0.008	50.083	0.000	0.000	0.000	0.000	0.000	0.000
366	A	573	VAL	0	-0.015	-0.003	47.507	0.000	0.000	0.000	0.000	0.000	0.000
367	A	574	THR	0	-0.059	-0.033	48.636	0.000	0.000	0.000	0.000	0.000	0.000
368	A	575	THR	0	-0.059	-0.043	51.060	0.000	0.000	0.000	0.000	0.000	0.000
369	A	576	GLY	0	-0.003	0.011	53.998	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	577	LYS	1	0.768	0.864	55.814	-0.018	-0.018	0.000	0.000	0.000	0.000
371	A	578	ASP	-1	-0.832	-0.937	56.409	0.010	0.010	0.000	0.000	0.000	0.000
372	A	579	GLU	-1	-0.913	-0.944	55.851	0.014	0.014	0.000	0.000	0.000	0.000
373	A	580	TYR	0	-0.006	-0.035	52.175	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	581	LYS	1	0.908	0.962	52.982	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	582	ASN	0	-0.033	-0.034	54.359	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	583	TYR	0	0.021	0.020	49.388	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	584	LEU	0	-0.017	-0.012	49.156	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	585	MET	0	-0.042	-0.023	50.406	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	586	ASN	0	-0.100	-0.054	52.892	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	587	SER	0	-0.006	0.025	47.179	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	588	PRO	0	-0.002	-0.010	46.870	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	589	HIS	0	-0.008	-0.003	42.576	0.000	0.000	0.000	0.000	0.000	0.000
383	A	590	TYR	0	-0.032	-0.045	45.075	0.001	0.001	0.000	0.000	0.000	0.000
384	A	591	LEU	0	-0.054	-0.031	45.675	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	592	GLU	-1	-0.821	-0.872	40.741	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	593	MET	0	-0.015	0.005	37.133	0.002	0.002	0.000	0.000	0.000	0.000
387	A	594	PRO	0	-0.010	0.014	35.729	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	595	ALA	0	0.000	-0.004	34.460	0.001	0.001	0.000	0.000	0.000	0.000
389	A	596	LYS	1	0.829	0.911	32.156	0.027	0.027	0.000	0.000	0.000	0.000
390	A	597	MET	0	-0.041	0.010	30.529	0.003	0.003	0.000	0.000	0.000	0.000
391	A	598	GLY	0	0.022	0.050	34.970	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	603	ALA	0	-0.079	-0.065	36.952	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	604	ASN	0	0.052	0.019	34.620	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	605	GLY	0	0.037	0.019	35.271	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	606	GLU	-1	-0.994	-1.002	29.689	0.005	0.005	0.000	0.000	0.000	0.000
396	A	607	ASP	-1	-0.746	-0.836	30.787	0.003	0.003	0.000	0.000	0.000	0.000
397	A	608	ASN	0	-0.074	-0.030	32.282	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	609	GLY	0	0.032	0.014	32.764	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	610	LEU	0	-0.017	0.004	27.637	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	611	TRP	0	-0.099	-0.044	27.814	0.005	0.005	0.000	0.000	0.000	0.000
401	A	612	GLY	0	0.060	0.016	28.517	0.002	0.002	0.000	0.000	0.000	0.000
402	A	613	CYS	0	-0.084	-0.025	30.519	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	614	PHE	0	0.034	-0.010	32.244	0.000	0.000	0.000	0.000	0.000	0.000
404	A	615	THR	0	-0.020	-0.037	30.039	0.003	0.003	0.000	0.000	0.000	0.000
405	A	616	TRP	0	-0.013	-0.027	29.298	0.002	0.002	0.000	0.000	0.000	0.000
406	A	617	GLY	0	0.018	0.015	33.116	0.001	0.001	0.000	0.000	0.000	0.000
407	A	618	THR	0	-0.061	-0.030	34.285	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	619	THR	0	0.007	-0.040	35.709	0.000	0.000	0.000	0.000	0.000	0.000
409	A	620	GLN	0	0.007	-0.017	37.860	0.003	0.003	0.000	0.000	0.000	0.000
410	A	621	GLY	0	0.004	-0.016	37.750	0.000	0.000	0.000	0.000	0.000	0.000
411	A	622	LEU	0	0.010	0.014	35.028	0.001	0.001	0.000	0.000	0.000	0.000
412	A	623	GLY	0	0.048	0.018	38.883	0.001	0.001	0.000	0.000	0.000	0.000
413	A	624	THR	0	-0.048	-0.040	41.183	0.000	0.000	0.000	0.000	0.000	0.000
414	A	625	ILE	0	0.001	0.010	36.296	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	626	THR	0	-0.027	-0.035	40.883	0.001	0.001	0.000	0.000	0.000	0.000
416	A	627	LEU	0	-0.035	-0.012	43.387	0.000	0.000	0.000	0.000	0.000	0.000
417	A	628	ALA	0	-0.044	-0.017	42.801	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	629	LEU	0	-0.029	-0.005	40.787	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	630	VAL	0	-0.001	0.005	44.229	0.000	0.000	0.000	0.000	0.000	0.000
420	A	631	GLU	-1	-0.970	-0.967	46.941	0.015	0.015	0.000	0.000	0.000	0.000
421	A	632	ASN	0	0.019	-0.022	49.258	0.000	0.000	0.000	0.000	0.000	0.000
422	A	633	GLY	0	0.023	0.006	52.523	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	634	LEU	0	-0.055	-0.007	50.328	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	635	PRO	0	-0.017	-0.004	54.379	0.000	0.000	0.000	0.000	0.000	0.000
425	A	636	ALA	0	0.058	0.022	53.667	0.000	0.000	0.000	0.000	0.000	0.000
426	A	637	THR	0	-0.020	-0.021	52.460	0.000	0.000	0.000	0.000	0.000	0.000
427	A	638	ASP	-1	-0.812	-0.872	51.363	0.003	0.003	0.000	0.000	0.000	0.000
428	A	639	ILE	0	0.049	0.028	48.164	0.000	0.000	0.000	0.000	0.000	0.000
429	A	640	GLN	0	-0.019	-0.018	46.936	0.001	0.001	0.000	0.000	0.000	0.000
430	A	641	LYS	1	0.854	0.921	46.196	0.001	0.001	0.000	0.000	0.000	0.000
431	A	642	ALA	0	0.052	0.030	44.629	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	643	ARG	1	0.879	0.942	43.099	-0.012	-0.012	0.000	0.000	0.000	0.000
433	A	644	ASN	0	-0.024	-0.014	42.501	0.000	0.000	0.000	0.000	0.000	0.000
434	A	645	ASN	0	-0.052	-0.034	42.075	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	646	ILE	0	0.044	0.030	37.881	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	647	ALA	0	0.035	0.027	37.766	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	648	LYS	1	0.920	0.964	38.222	0.009	0.009	0.000	0.000	0.000	0.000
438	A	649	ALA	0	-0.046	-0.021	35.734	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	650	ALA	0	0.057	0.020	33.704	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	651	ASP	-1	-0.796	-0.885	33.499	-0.015	-0.015	0.000	0.000	0.000	0.000
441	A	652	ARG	1	0.882	0.940	34.369	0.018	0.018	0.000	0.000	0.000	0.000
442	A	653	TRP	0	-0.019	-0.006	29.634	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	654	LEU	0	0.005	0.010	29.455	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	655	GLU	-1	-0.949	-0.964	30.471	-0.044	-0.044	0.000	0.000	0.000	0.000
445	A	656	ASN	0	-0.049	-0.054	27.586	-0.007	-0.007	0.000	0.000	0.000	0.000
446	A	657	ILE	0	-0.042	-0.009	25.572	-0.007	-0.007	0.000	0.000	0.000	0.000
447	A	658	GLU	-1	-0.800	-0.881	26.021	-0.056	-0.056	0.000	0.000	0.000	0.000
448	A	659	GLU	-1	-0.849	-0.902	27.886	-0.058	-0.058	0.000	0.000	0.000	0.000
449	A	660	GLN	0	-0.084	-0.046	22.332	-0.019	-0.019	0.000	0.000	0.000	0.000
450	A	661	GLY	0	0.039	0.012	20.940	0.001	0.001	0.000	0.000	0.000	0.000
451	A	662	TYR	0	-0.092	-0.062	14.461	-0.007	-0.007	0.000	0.000	0.000	0.000
452	A	663	ARG	1	0.684	0.801	19.598	0.068	0.068	0.000	0.000	0.000	0.000
453	A	664	LEU	0	0.020	0.010	19.720	0.012	0.012	0.000	0.000	0.000	0.000
454	A	665	PRO	0	0.051	0.015	22.827	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	666	ILE	0	0.001	0.036	21.708	0.003	0.003	0.000	0.000	0.000	0.000
456	A	667	LYS	1	0.788	0.884	24.819	0.040	0.040	0.000	0.000	0.000	0.000
457	A	668	GLN	0	-0.056	-0.046	22.650	0.008	0.008	0.000	0.000	0.000	0.000
458	A	669	ALA	0	-0.007	0.011	25.426	0.003	0.003	0.000	0.000	0.000	0.000
459	A	670	GLU	-1	-0.870	-0.942	27.872	-0.041	-0.041	0.000	0.000	0.000	0.000
460	A	671	ASP	-1	-0.772	-0.872	29.116	-0.030	-0.030	0.000	0.000	0.000	0.000
461	A	672	GLU	-1	-0.985	-0.993	30.944	-0.040	-0.040	0.000	0.000	0.000	0.000
462	A	673	ARG	1	0.846	0.906	26.176	0.029	0.029	0.000	0.000	0.000	0.000
463	A	674	GLY	0	0.024	0.041	25.872	-0.008	-0.008	0.000	0.000	0.000	0.000
464	A	675	GLY	0	0.000	-0.012	22.895	0.002	0.002	0.000	0.000	0.000	0.000
465	A	676	TYR	0	-0.030	-0.047	18.748	0.001	0.001	0.000	0.000	0.000	0.000
466	A	677	PRO	0	0.049	0.029	21.847	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	678	TRP	0	0.095	0.015	21.665	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	679	GLY	0	0.036	0.023	20.998	0.002	0.002	0.000	0.000	0.000	0.000
469	A	680	SER	0	-0.024	-0.007	19.106	0.004	0.004	0.000	0.000	0.000	0.000
470	A	681	ASN	0	-0.005	-0.025	16.301	-0.022	-0.022	0.000	0.000	0.000	0.000
471	A	682	SER	0	-0.046	-0.029	20.727	0.003	0.003	0.000	0.000	0.000	0.000
472	A	683	PHE	0	0.008	0.002	24.116	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	684	ILE	0	0.020	0.011	20.817	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	685	LEU	0	-0.022	-0.002	22.783	0.001	0.001	0.000	0.000	0.000	0.000
475	A	686	ASN	0	0.035	0.001	25.771	0.005	0.005	0.000	0.000	0.000	0.000
476	A	687	GLN	0	-0.011	-0.039	27.058	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	688	MET	0	-0.036	0.001	23.610	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	689	ILE	0	0.025	0.031	29.152	0.001	0.001	0.000	0.000	0.000	0.000
479	A	690	VAL	0	-0.021	-0.016	31.883	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	691	MET	0	-0.044	-0.011	28.786	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	692	GLY	0	0.095	0.040	32.897	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	693	TYR	0	-0.041	-0.045	34.250	0.000	0.000	0.000	0.000	0.000	0.000
483	A	694	ALA	0	-0.011	0.001	36.297	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	695	TYR	0	-0.013	0.011	35.531	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	696	ASP	-1	-0.781	-0.850	37.689	0.024	0.024	0.000	0.000	0.000	0.000
486	A	697	PHE	0	-0.038	-0.035	40.135	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	698	THR	0	-0.064	-0.048	40.159	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	699	GLY	0	-0.004	0.010	40.958	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	700	ASP	-1	-0.899	-0.962	38.561	-0.007	-0.007	0.000	0.000	0.000	0.000
490	A	701	SER	0	0.049	0.004	35.607	0.000	0.000	0.000	0.000	0.000	0.000
491	A	702	LYS	1	0.863	0.948	34.045	0.011	0.011	0.000	0.000	0.000	0.000
492	A	703	TYR	0	-0.071	-0.071	32.722	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	704	LEU	0	-0.010	0.006	31.599	0.001	0.001	0.000	0.000	0.000	0.000
494	A	705	ASP	-1	-0.804	-0.912	29.693	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	706	GLY	0	0.000	0.002	28.098	-0.003	-0.003	0.000	0.000	0.000	0.000
496	A	707	MET	0	-0.065	-0.031	27.089	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	708	PHE	0	0.014	0.015	25.635	0.006	0.006	0.000	0.000	0.000	0.000
498	A	709	ASP	-1	-0.753	-0.832	23.747	-0.039	-0.039	0.000	0.000	0.000	0.000
499	A	710	GLY	0	0.029	0.005	22.217	-0.006	-0.006	0.000	0.000	0.000	0.000
500	A	711	ILE	0	0.003	-0.012	21.360	0.002	0.002	0.000	0.000	0.000	0.000
501	A	712	SER	0	-0.018	-0.022	19.665	0.011	0.011	0.000	0.000	0.000	0.000
502	A	713	TYR	0	-0.012	0.009	16.890	-0.012	-0.012	0.000	0.000	0.000	0.000
503	A	714	LEU	0	-0.036	-0.012	16.281	-0.006	-0.006	0.000	0.000	0.000	0.000
504	A	715	LEU	0	-0.003	0.000	15.996	0.027	0.027	0.000	0.000	0.000	0.000
505	A	716	GLY	0	0.037	0.020	12.815	0.022	0.022	0.000	0.000	0.000	0.000
506	A	717	ARG	1	0.720	0.869	13.071	0.000	0.000	0.000	0.000	0.000	0.000
507	A	718	ASN	0	-0.006	-0.045	12.104	-0.037	-0.037	0.000	0.000	0.000	0.000
508	A	719	ALA	0	0.017	-0.002	12.538	-0.046	-0.046	0.000	0.000	0.000	0.000
509	A	720	MET	0	-0.057	-0.008	8.038	-0.100	-0.100	0.000	0.000	0.000	0.000
510	A	721	ASP	-1	-0.796	-0.881	7.709	-0.490	-0.490	0.000	0.000	0.000	0.000
511	A	722	GLN	0	-0.049	-0.013	8.007	-0.004	-0.004	0.000	0.000	0.000	0.000
512	A	723	SER	0	0.024	0.033	9.907	-0.050	-0.050	0.000	0.000	0.000	0.000
513	A	724	TYR	0	0.014	-0.009	12.312	0.059	0.059	0.000	0.000	0.000	0.000
514	A	725	VAL	0	0.016	0.011	14.493	-0.005	-0.005	0.000	0.000	0.000	0.000
515	A	726	THR	0	-0.015	-0.023	14.438	0.037	0.037	0.000	0.000	0.000	0.000
516	A	727	GLY	0	-0.036	-0.031	14.285	-0.039	-0.039	0.000	0.000	0.000	0.000
517	A	728	TYR	0	-0.041	-0.037	14.765	-0.023	-0.023	0.000	0.000	0.000	0.000
518	A	729	GLY	0	0.062	0.035	12.946	0.003	0.003	0.000	0.000	0.000	0.000
519	A	730	GLU	-1	-0.869	-0.944	9.537	0.319	0.319	0.000	0.000	0.000	0.000
520	A	731	ARG	1	0.674	0.814	3.277	0.986	1.368	0.018	-0.073	-0.327	0.000
521	A	732	PRO	0	0.006	0.014	8.151	-0.136	-0.136	0.000	0.000	0.000	0.000
522	A	733	LEU	0	-0.030	-0.010	9.447	0.118	0.118	0.000	0.000	0.000	0.000
523	A	734	GLN	0	-0.049	-0.043	6.650	0.018	0.018	0.000	0.000	0.000	0.000
524	A	735	ASN	0	-0.133	-0.074	8.652	-0.038	-0.038	0.000	0.000	0.000	0.000
525	A	736	PRO	0	0.076	0.050	12.386	-0.056	-0.056	0.000	0.000	0.000	0.000
526	A	737	HIS	0	-0.070	-0.034	15.568	0.003	0.003	0.000	0.000	0.000	0.000
527	A	738	ASP	-1	-0.757	-0.909	17.835	0.161	0.161	0.000	0.000	0.000	0.000
528	A	739	ARG	1	0.839	0.919	19.954	-0.091	-0.091	0.000	0.000	0.000	0.000
529	A	740	PHE	0	-0.009	-0.001	22.502	0.004	0.004	0.000	0.000	0.000	0.000
530	A	741	TRP	0	0.021	-0.005	18.855	0.018	0.018	0.000	0.000	0.000	0.000
531	A	742	THR	0	0.031	0.019	16.344	0.032	0.032	0.000	0.000	0.000	0.000
532	A	743	PRO	0	0.041	0.008	13.480	-0.013	-0.013	0.000	0.000	0.000	0.000
533	A	744	GLN	0	-0.041	-0.030	8.711	-0.086	-0.086	0.000	0.000	0.000	0.000
534	A	745	THR	0	-0.007	0.012	13.607	-0.046	-0.046	0.000	0.000	0.000	0.000
535	A	746	SER	0	-0.066	-0.048	17.168	-0.022	-0.022	0.000	0.000	0.000	0.000
536	A	747	LYS	1	0.976	0.984	12.060	-0.489	-0.489	0.000	0.000	0.000	0.000
537	A	748	ARG	1	0.927	0.978	17.019	-0.166	-0.166	0.000	0.000	0.000	0.000
538	A	749	PHE	0	-0.062	-0.003	18.943	-0.024	-0.024	0.000	0.000	0.000	0.000
539	A	750	PRO	0	-0.001	0.016	18.117	0.044	0.044	0.000	0.000	0.000	0.000
540	A	751	ALA	0	0.037	0.004	14.960	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	752	PRO	0	0.014	0.021	15.058	-0.040	-0.040	0.000	0.000	0.000	0.000
542	A	753	PRO	0	0.023	0.018	17.789	0.033	0.033	0.000	0.000	0.000	0.000
543	A	754	PRO	0	0.033	0.028	18.319	0.012	0.012	0.000	0.000	0.000	0.000
544	A	755	GLY	0	0.024	0.010	18.857	-0.027	-0.027	0.000	0.000	0.000	0.000
545	A	756	ILE	0	-0.018	-0.009	19.063	-0.031	-0.031	0.000	0.000	0.000	0.000
546	A	757	ILE	0	-0.035	-0.010	18.034	0.023	0.023	0.000	0.000	0.000	0.000
547	A	758	SER	0	0.006	-0.009	15.047	-0.021	-0.021	0.000	0.000	0.000	0.000
548	A	759	GLY	0	0.019	-0.002	17.506	-0.018	-0.018	0.000	0.000	0.000	0.000
549	A	760	GLY	0	-0.010	-0.002	15.464	-0.015	-0.015	0.000	0.000	0.000	0.000
550	A	761	PRO	0	-0.045	-0.017	14.201	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	762	ASN	0	0.020	0.020	16.289	0.002	0.002	0.000	0.000	0.000	0.000
552	A	763	SER	0	-0.017	-0.018	18.402	-0.005	-0.005	0.000	0.000	0.000	0.000
553	A	764	ARG	1	0.759	0.872	19.676	0.031	0.031	0.000	0.000	0.000	0.000
554	A	765	PHE	0	-0.060	-0.028	16.217	0.004	0.004	0.000	0.000	0.000	0.000
555	A	766	GLU	-1	-0.751	-0.867	19.843	-0.011	-0.011	0.000	0.000	0.000	0.000
556	A	767	ASP	-1	-0.721	-0.807	16.919	0.024	0.024	0.000	0.000	0.000	0.000
557	A	768	PRO	0	0.023	-0.001	18.294	-0.016	-0.016	0.000	0.000	0.000	0.000
558	A	769	THR	0	0.004	0.012	12.485	-0.020	-0.020	0.000	0.000	0.000	0.000
559	A	770	ILE	0	0.036	0.011	12.469	-0.029	-0.029	0.000	0.000	0.000	0.000
560	A	771	ASN	0	-0.139	-0.096	14.165	-0.037	-0.037	0.000	0.000	0.000	0.000
561	A	772	ALA	0	-0.047	-0.012	13.943	-0.014	-0.014	0.000	0.000	0.000	0.000
562	A	773	ALA	0	-0.043	-0.001	9.574	-0.022	-0.022	0.000	0.000	0.000	0.000
563	A	774	VAL	0	-0.014	-0.002	9.908	-0.064	-0.064	0.000	0.000	0.000	0.000
564	A	775	LYS	1	0.948	0.982	12.188	0.279	0.279	0.000	0.000	0.000	0.000
565	A	776	LYS	1	0.930	0.969	15.203	0.084	0.084	0.000	0.000	0.000	0.000
566	A	777	ASP	-1	-0.932	-0.959	17.634	-0.178	-0.178	0.000	0.000	0.000	0.000
567	A	778	THR	0	-0.050	-0.040	13.147	-0.024	-0.024	0.000	0.000	0.000	0.000
568	A	779	PRO	0	0.004	0.004	14.927	0.023	0.023	0.000	0.000	0.000	0.000
569	A	780	PRO	0	0.058	0.014	16.104	-0.009	-0.009	0.000	0.000	0.000	0.000
570	A	781	GLN	0	0.041	0.018	15.315	-0.007	-0.007	0.000	0.000	0.000	0.000
571	A	782	LYS	1	0.797	0.863	11.855	0.343	0.343	0.000	0.000	0.000	0.000
572	A	783	CYS	0	-0.108	-0.019	12.216	-0.021	-0.021	0.000	0.000	0.000	0.000
573	A	784	PHE	0	0.046	0.010	9.449	0.030	0.030	0.000	0.000	0.000	0.000
574	A	785	ILE	0	-0.021	-0.018	6.868	-0.066	-0.066	0.000	0.000	0.000	0.000
575	A	786	ASP	-1	-0.719	-0.838	8.034	0.593	0.593	0.000	0.000	0.000	0.000
576	A	787	HIS	0	-0.075	-0.043	8.774	0.104	0.104	0.000	0.000	0.000	0.000
577	A	788	THR	0	0.042	0.030	10.945	-0.039	-0.039	0.000	0.000	0.000	0.000
578	A	789	ASP	-1	-0.847	-0.942	14.123	0.108	0.108	0.000	0.000	0.000	0.000
579	A	790	SER	0	-0.127	-0.078	13.959	-0.033	-0.033	0.000	0.000	0.000	0.000
580	A	791	TRP	0	0.037	0.004	15.779	0.006	0.006	0.000	0.000	0.000	0.000
581	A	792	SER	0	-0.082	-0.059	18.540	-0.005	-0.005	0.000	0.000	0.000	0.000
582	A	793	THR	0	-0.011	-0.005	13.880	-0.018	-0.018	0.000	0.000	0.000	0.000
583	A	794	ASN	0	-0.003	0.017	12.525	-0.016	-0.016	0.000	0.000	0.000	0.000
584	A	795	GLU	-1	-0.817	-0.903	16.012	0.124	0.124	0.000	0.000	0.000	0.000
585	A	796	ILE	0	-0.016	-0.013	18.580	0.003	0.003	0.000	0.000	0.000	0.000
586	A	797	THR	0	0.030	-0.016	21.204	-0.002	-0.002	0.000	0.000	0.000	0.000
587	A	798	VAL	0	0.044	0.022	25.015	0.004	0.004	0.000	0.000	0.000	0.000
588	A	799	ASN	0	0.019	0.019	27.408	0.004	0.004	0.000	0.000	0.000	0.000
589	A	800	TRP	0	-0.023	0.002	20.834	-0.007	-0.007	0.000	0.000	0.000	0.000
590	A	801	ASN	0	0.016	-0.013	22.722	0.004	0.004	0.000	0.000	0.000	0.000
591	A	802	ALA	0	0.005	0.030	25.361	0.000	0.000	0.000	0.000	0.000	0.000
592	A	803	PRO	0	0.015	-0.001	26.566	0.000	0.000	0.000	0.000	0.000	0.000
593	A	804	PHE	0	0.043	0.020	21.008	-0.004	-0.004	0.000	0.000	0.000	0.000
594	A	805	ALA	0	0.040	0.022	25.550	0.002	0.002	0.000	0.000	0.000	0.000
595	A	806	TRP	0	-0.036	-0.027	27.923	-0.003	-0.003	0.000	0.000	0.000	0.000
596	A	807	VAL	0	-0.019	-0.020	26.100	-0.003	-0.003	0.000	0.000	0.000	0.000
597	A	808	THR	0	0.001	-0.017	23.993	-0.002	-0.002	0.000	0.000	0.000	0.000
598	A	809	ALA	0	-0.004	-0.003	27.094	0.000	0.000	0.000	0.000	0.000	0.000
599	A	810	TYR	0	-0.043	-0.020	30.571	-0.004	-0.004	0.000	0.000	0.000	0.000
600	A	811	LEU	0	-0.004	-0.012	25.824	-0.004	-0.004	0.000	0.000	0.000	0.000
601	A	812	ASP	-1	-0.723	-0.839	29.057	0.076	0.076	0.000	0.000	0.000	0.000
602	A	813	GLN	0	0.018	0.035	30.447	-0.002	-0.002	0.000	0.000	0.000	0.000
603	A	814	TYR	0	-0.041	-0.026	31.702	-0.004	-0.004	0.000	0.000	0.000	0.000
604	A	815	THR	0	-0.106	-0.065	29.287	-0.002	-0.002	0.000	0.000	0.000	0.000
605	A	816	ASP	-1	-0.958	-0.965	32.497	0.043	0.043	0.000	0.000	0.000	0.000

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