FMO DATABASE

FMODB ID: 8JL8Y

Calculation Name: 7JMO-AHL-Xray217

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 7JMO

Chain ID: AHL

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-04-08

Reference: K. Watanabe, C. Watanabe, T. Honma, Y.S. Tian, Y. Kawashima, N. Kawashita, T. Takagi, K. Fukuzawa, Intermolecular interaction analyses on SARS-CoV-2 receptor binding domain and human angiotensin-converting enzyme 2 receptor-blocking antibody/peptide using fragment molecular orbital calculation, J. Phys. Chem. Lett. 2021, 12, 16, 4059-4066

DOI: 10.1021/acs.jpclett.1c00663

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	620
LigandResidueName
LigandFragmentNumber	0
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12644063.117776
FMO2-HF: Nuclear repulsion	12402499.601381
FMO2-HF: Total energy	-241563.516395
FMO2-MP2: Total energy	-242264.167619

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Antigen and antibody binding energy (frag 1-189,620 : frag 190-619)

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.
-483.8514	-440.5512	255.5744	-121.6406	-177.2340	0.0762

Interactive mode: IFIE and PIEDA for fragment #1(A:334:ASN )

Summations of interaction energy for fragment #1(A:334:ASN )

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.
-0.142	3.076	0.206	-1.295	-2.128	-0.002

Interaction energy analysis for fragmet #1(A:334:ASN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.004

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	361	CYS	0	-0.047	0.006	2.618	-1.461	1.297	0.203	-1.201	-1.760	-0.002
4	A	337	PRO	0	0.035	0.030	5.140	0.183	0.183	0.000	0.000	0.000	0.000
5	A	338	PHE	0	0.016	-0.012	7.125	0.290	0.290	0.000	0.000	0.000	0.000
6	A	339	GLY	0	0.039	0.021	10.002	0.151	0.151	0.000	0.000	0.000	0.000
7	A	340	GLU	-1	-0.858	-0.919	8.300	-1.435	-1.435	0.000	0.000	0.000	0.000
8	A	341	VAL	0	-0.050	-0.020	12.057	0.120	0.120	0.000	0.000	0.000	0.000
9	A	342	PHE	0	0.004	-0.017	14.067	0.082	0.082	0.000	0.000	0.000	0.000
10	A	343	ASN	0	-0.299	-0.235	15.007	0.090	0.090	0.000	0.000	0.000	0.000
11	A	344	ALA	0	0.016	0.027	16.662	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	345	THR	0	0.011	-0.005	17.644	0.058	0.058	0.000	0.000	0.000	0.000
13	A	346	ARG	1	0.902	0.953	20.286	0.374	0.374	0.000	0.000	0.000	0.000
14	A	347	PHE	0	0.061	0.020	19.230	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	348	ALA	0	-0.053	-0.017	22.706	0.017	0.017	0.000	0.000	0.000	0.000
16	A	349	SER	0	0.042	0.014	24.524	0.004	0.004	0.000	0.000	0.000	0.000
17	A	350	VAL	0	0.008	0.018	27.304	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	351	TYR	0	0.031	0.009	28.113	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	352	ALA	0	-0.040	-0.011	27.100	0.005	0.005	0.000	0.000	0.000	0.000
20	A	353	TRP	0	-0.036	0.012	21.914	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	354	ASN	0	0.043	0.021	19.153	0.012	0.012	0.000	0.000	0.000	0.000
22	A	355	ARG	1	0.828	0.897	17.901	0.233	0.233	0.000	0.000	0.000	0.000
23	A	356	LYS	1	0.841	0.913	9.984	0.981	0.981	0.000	0.000	0.000	0.000
24	A	357	ARG	1	0.873	0.933	12.497	0.189	0.189	0.000	0.000	0.000	0.000
25	A	358	ILE	0	-0.034	-0.015	8.456	-0.068	-0.068	0.000	0.000	0.000	0.000
26	A	359	SER	0	0.030	-0.005	8.232	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	360	ASN	0	-0.010	-0.009	5.719	0.160	0.160	0.000	0.000	0.000	0.000
28	A	362	VAL	0	0.027	0.022	3.609	0.621	1.081	0.003	-0.094	-0.368	0.000
29	A	363	ALA	0	0.003	-0.018	5.860	-0.453	-0.453	0.000	0.000	0.000	0.000
30	A	364	ASP	-1	-0.771	-0.838	8.877	-0.294	-0.294	0.000	0.000	0.000	0.000
31	A	365	TYR	0	0.019	-0.009	11.053	-0.049	-0.049	0.000	0.000	0.000	0.000
32	A	366	SER	0	-0.021	-0.035	13.782	0.053	0.053	0.000	0.000	0.000	0.000
33	A	367	VAL	0	-0.007	-0.010	12.335	0.051	0.051	0.000	0.000	0.000	0.000
34	A	368	LEU	0	-0.057	-0.024	14.163	0.029	0.029	0.000	0.000	0.000	0.000
35	A	369	TYR	0	-0.024	-0.043	17.142	0.050	0.050	0.000	0.000	0.000	0.000
36	A	370	ASN	0	-0.023	-0.002	19.124	0.048	0.048	0.000	0.000	0.000	0.000
37	A	371	SER	0	0.003	0.028	19.089	0.025	0.025	0.000	0.000	0.000	0.000
38	A	372	ALA	0	-0.005	-0.013	21.054	0.005	0.005	0.000	0.000	0.000	0.000
39	A	373	SER	0	-0.045	-0.029	21.700	0.006	0.006	0.000	0.000	0.000	0.000
40	A	374	PHE	0	-0.022	-0.003	18.399	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	375	SER	0	0.009	-0.001	24.582	0.015	0.015	0.000	0.000	0.000	0.000
42	A	376	THR	0	-0.083	-0.045	26.206	0.021	0.021	0.000	0.000	0.000	0.000
43	A	377	PHE	0	0.088	0.042	19.052	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	378	LYS	1	0.860	0.939	24.682	0.197	0.197	0.000	0.000	0.000	0.000
45	A	432	CYS	0	-0.099	-0.023	19.912	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	380	TYR	0	0.046	0.018	24.041	0.022	0.022	0.000	0.000	0.000	0.000
47	A	381	GLY	0	0.065	0.028	24.004	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	382	VAL	0	-0.002	0.002	19.371	0.005	0.005	0.000	0.000	0.000	0.000
49	A	383	SER	0	-0.003	0.002	22.680	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	384	PRO	0	0.060	0.003	20.362	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	385	THR	0	0.009	-0.003	19.409	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	386	LYS	1	0.841	0.909	19.865	0.129	0.129	0.000	0.000	0.000	0.000
53	A	387	LEU	0	0.004	0.012	15.837	0.004	0.004	0.000	0.000	0.000	0.000
54	A	388	ASN	0	-0.028	-0.026	13.463	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	389	ASP	-1	-0.846	-0.891	14.536	-0.148	-0.148	0.000	0.000	0.000	0.000
56	A	390	LEU	0	-0.036	-0.008	15.352	0.039	0.039	0.000	0.000	0.000	0.000
57	A	525	CYS	0	-0.015	-0.013	8.141	0.132	0.132	0.000	0.000	0.000	0.000
58	A	392	PHE	0	0.026	0.009	12.507	0.046	0.046	0.000	0.000	0.000	0.000
59	A	393	THR	0	0.021	0.022	12.309	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	394	ASN	0	-0.024	-0.022	11.698	0.017	0.017	0.000	0.000	0.000	0.000
61	A	395	VAL	0	0.012	0.012	11.832	0.003	0.003	0.000	0.000	0.000	0.000
62	A	396	TYR	0	-0.077	-0.061	13.344	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	397	ALA	0	0.032	0.014	14.311	0.001	0.001	0.000	0.000	0.000	0.000
64	A	398	ASP	-1	-0.725	-0.800	16.189	-0.287	-0.287	0.000	0.000	0.000	0.000
65	A	399	SER	0	-0.016	-0.008	18.636	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	400	PHE	0	-0.014	-0.023	20.608	0.014	0.014	0.000	0.000	0.000	0.000
67	A	401	VAL	0	0.006	0.016	24.151	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	402	ILE	0	-0.006	0.008	27.067	0.010	0.010	0.000	0.000	0.000	0.000
69	A	403	ARG	1	0.812	0.886	30.312	0.116	0.116	0.000	0.000	0.000	0.000
70	A	404	GLY	0	0.054	0.025	32.096	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	405	ASP	-1	-0.842	-0.919	33.138	-0.118	-0.118	0.000	0.000	0.000	0.000
72	A	406	GLU	-1	-0.842	-0.913	33.321	-0.131	-0.131	0.000	0.000	0.000	0.000
73	A	407	VAL	0	0.002	0.005	28.279	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	408	ARG	1	0.822	0.907	30.331	0.118	0.118	0.000	0.000	0.000	0.000
75	A	409	GLN	0	0.059	0.021	32.741	0.005	0.005	0.000	0.000	0.000	0.000
76	A	410	ILE	0	-0.050	-0.010	26.009	0.000	0.000	0.000	0.000	0.000	0.000
77	A	411	ALA	0	0.024	-0.006	28.263	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	412	PRO	0	0.028	0.028	28.364	0.005	0.005	0.000	0.000	0.000	0.000
79	A	413	GLY	0	0.025	0.010	30.933	0.003	0.003	0.000	0.000	0.000	0.000
80	A	414	GLN	0	-0.130	-0.038	33.215	0.009	0.009	0.000	0.000	0.000	0.000
81	A	415	THR	0	-0.006	-0.008	35.410	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	416	GLY	0	0.020	0.000	37.424	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	417	LYS	1	0.865	0.920	36.830	0.093	0.093	0.000	0.000	0.000	0.000
84	A	418	ILE	0	-0.020	0.010	31.077	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	419	ALA	0	0.052	0.030	32.342	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	420	ASP	-1	-0.807	-0.878	33.415	-0.102	-0.102	0.000	0.000	0.000	0.000
87	A	421	TYR	0	-0.027	-0.022	35.408	0.004	0.004	0.000	0.000	0.000	0.000
88	A	422	ASN	0	-0.048	-0.028	31.031	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	423	TYR	0	0.010	-0.044	22.837	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	424	LYS	1	0.916	0.992	29.220	0.117	0.117	0.000	0.000	0.000	0.000
91	A	425	LEU	0	0.002	0.011	24.802	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	426	PRO	0	-0.009	-0.008	26.177	0.010	0.010	0.000	0.000	0.000	0.000
93	A	427	ASP	-1	-0.864	-0.963	29.086	-0.113	-0.113	0.000	0.000	0.000	0.000
94	A	428	ASP	-1	-0.919	-0.950	28.193	-0.112	-0.112	0.000	0.000	0.000	0.000
95	A	429	PHE	0	-0.071	-0.029	22.127	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	430	THR	0	0.011	0.008	21.114	0.005	0.005	0.000	0.000	0.000	0.000
97	A	431	GLY	0	0.021	-0.010	20.068	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	433	VAL	0	0.014	0.015	21.263	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	434	ILE	0	-0.013	-0.004	18.611	0.012	0.012	0.000	0.000	0.000	0.000
100	A	435	ALA	0	0.017	0.003	22.535	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	436	TRP	0	0.012	0.002	19.342	0.004	0.004	0.000	0.000	0.000	0.000
102	A	437	ASN	0	-0.022	-0.002	25.787	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	438	SER	0	0.029	-0.015	25.949	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	439	ASN	0	0.007	-0.001	27.903	0.001	0.001	0.000	0.000	0.000	0.000
105	A	440	ASN	0	0.000	-0.011	26.883	0.006	0.006	0.000	0.000	0.000	0.000
106	A	441	LEU	0	-0.032	-0.003	23.951	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	442	ASP	-1	-0.726	-0.794	26.717	-0.257	-0.257	0.000	0.000	0.000	0.000
108	A	443	SER	0	0.000	0.002	29.577	0.012	0.012	0.000	0.000	0.000	0.000
109	A	444	LYS	1	0.932	0.971	33.353	0.131	0.131	0.000	0.000	0.000	0.000
110	A	445	VAL	0	0.036	0.007	36.019	0.004	0.004	0.000	0.000	0.000	0.000
111	A	446	GLY	0	0.021	0.013	39.735	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	447	GLY	0	-0.008	0.005	38.609	0.003	0.003	0.000	0.000	0.000	0.000
113	A	448	ASN	0	-0.078	-0.059	30.907	0.004	0.004	0.000	0.000	0.000	0.000
114	A	449	TYR	0	0.002	-0.023	35.323	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	450	ASN	0	0.001	0.010	30.515	0.011	0.011	0.000	0.000	0.000	0.000
116	A	451	TYR	0	-0.052	-0.039	26.230	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	452	LEU	0	-0.030	-0.019	31.452	0.011	0.011	0.000	0.000	0.000	0.000
118	A	453	TYR	0	-0.016	-0.034	31.853	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	454	ARG	1	0.794	0.869	33.428	0.130	0.130	0.000	0.000	0.000	0.000
120	A	455	LEU	0	-0.036	0.008	36.041	0.000	0.000	0.000	0.000	0.000	0.000
121	A	456	PHE	0	0.010	0.008	39.510	0.004	0.004	0.000	0.000	0.000	0.000
122	A	457	ARG	1	0.798	0.870	34.949	0.103	0.103	0.000	0.000	0.000	0.000
123	A	458	LYS	1	0.864	0.952	40.497	0.074	0.074	0.000	0.000	0.000	0.000
124	A	459	SER	0	0.008	0.009	39.999	0.002	0.002	0.000	0.000	0.000	0.000
125	A	460	ASN	0	0.086	0.023	37.028	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	461	LEU	0	-0.096	-0.016	31.105	0.004	0.004	0.000	0.000	0.000	0.000
127	A	462	LYS	1	0.894	0.923	32.037	0.102	0.102	0.000	0.000	0.000	0.000
128	A	463	PRO	0	0.033	-0.006	28.516	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	464	PHE	0	-0.014	-0.005	23.158	0.002	0.002	0.000	0.000	0.000	0.000
130	A	465	GLU	-1	-0.794	-0.851	26.418	-0.111	-0.111	0.000	0.000	0.000	0.000
131	A	466	ARG	1	0.839	0.894	24.467	0.210	0.210	0.000	0.000	0.000	0.000
132	A	467	ASP	-1	-0.785	-0.869	28.513	-0.112	-0.112	0.000	0.000	0.000	0.000
133	A	468	ILE	0	0.027	0.009	28.431	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	469	SER	0	0.014	0.018	31.709	0.002	0.002	0.000	0.000	0.000	0.000
135	A	470	THR	0	0.013	-0.003	35.120	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	471	GLU	-1	-0.896	-0.922	37.671	-0.078	-0.078	0.000	0.000	0.000	0.000
137	A	472	ILE	0	-0.033	-0.022	40.954	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	473	TYR	0	-0.062	-0.063	42.557	0.003	0.003	0.000	0.000	0.000	0.000
139	A	474	GLN	0	0.026	-0.008	44.553	0.001	0.001	0.000	0.000	0.000	0.000
140	A	475	ALA	0	-0.016	-0.005	48.021	0.000	0.000	0.000	0.000	0.000	0.000
141	A	476	GLY	0	0.057	0.018	49.549	0.002	0.002	0.000	0.000	0.000	0.000
142	A	477	SER	0	-0.013	0.001	52.088	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	478	THR	0	-0.017	0.002	54.547	0.002	0.002	0.000	0.000	0.000	0.000
144	A	479	PRO	0	0.013	0.012	51.149	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	488	CYS	0	0.031	0.026	47.967	0.001	0.001	0.000	0.000	0.000	0.000
146	A	481	ASN	0	-0.044	-0.031	48.889	0.000	0.000	0.000	0.000	0.000	0.000
147	A	482	GLY	0	0.059	0.044	45.616	0.001	0.001	0.000	0.000	0.000	0.000
148	A	483	VAL	0	-0.036	-0.009	46.501	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	484	GLU	-1	-0.843	-0.926	45.182	-0.086	-0.086	0.000	0.000	0.000	0.000
150	A	485	GLY	0	0.007	-0.014	48.633	0.003	0.003	0.000	0.000	0.000	0.000
151	A	486	PHE	0	-0.034	-0.015	50.975	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	487	ASN	0	-0.045	-0.032	51.056	0.000	0.000	0.000	0.000	0.000	0.000
153	A	489	TYR	0	0.094	0.057	45.382	0.001	0.001	0.000	0.000	0.000	0.000
154	A	490	PHE	0	0.060	0.020	37.714	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	491	PRO	0	-0.050	-0.016	38.400	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	492	LEU	0	-0.023	-0.008	34.133	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	493	GLN	0	0.017	0.008	37.274	0.005	0.005	0.000	0.000	0.000	0.000
158	A	494	SER	0	0.025	0.007	36.020	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	495	TYR	0	-0.005	-0.027	31.873	0.003	0.003	0.000	0.000	0.000	0.000
160	A	496	GLY	0	-0.020	0.004	36.473	0.006	0.006	0.000	0.000	0.000	0.000
161	A	497	PHE	0	-0.039	-0.014	31.555	0.004	0.004	0.000	0.000	0.000	0.000
162	A	498	GLN	0	0.061	0.037	35.944	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	499	PRO	0	0.010	0.006	36.213	0.001	0.001	0.000	0.000	0.000	0.000
164	A	500	THR	0	0.015	0.000	37.452	0.002	0.002	0.000	0.000	0.000	0.000
165	A	501	ASN	0	-0.025	-0.013	37.465	0.010	0.010	0.000	0.000	0.000	0.000
166	A	502	GLY	0	0.051	0.033	38.974	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	503	VAL	0	0.031	0.005	34.694	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	504	GLY	0	0.036	0.028	35.347	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	505	TYR	0	0.024	0.006	36.574	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	506	GLN	0	-0.022	0.003	33.503	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	507	PRO	0	0.006	0.010	29.626	0.001	0.001	0.000	0.000	0.000	0.000
172	A	508	TYR	0	0.014	-0.002	27.982	0.002	0.002	0.000	0.000	0.000	0.000
173	A	509	ARG	1	0.778	0.881	21.608	0.323	0.323	0.000	0.000	0.000	0.000
174	A	510	VAL	0	-0.008	-0.012	23.614	0.003	0.003	0.000	0.000	0.000	0.000
175	A	511	VAL	0	0.012	-0.011	16.881	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	512	VAL	0	-0.025	-0.007	20.301	0.015	0.015	0.000	0.000	0.000	0.000
177	A	513	LEU	0	-0.016	-0.001	15.060	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	514	SER	0	0.031	0.008	17.873	0.042	0.042	0.000	0.000	0.000	0.000
179	A	515	PHE	0	0.006	-0.002	14.825	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	516	GLU	-1	-0.785	-0.856	15.907	-0.133	-0.133	0.000	0.000	0.000	0.000
181	A	517	LEU	0	0.018	0.003	16.655	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	518	LEU	0	-0.004	-0.007	17.850	0.013	0.013	0.000	0.000	0.000	0.000
183	A	519	HIS	0	0.011	0.007	19.249	0.005	0.005	0.000	0.000	0.000	0.000
184	A	520	ALA	0	-0.006	-0.009	17.169	0.015	0.015	0.000	0.000	0.000	0.000
185	A	521	PRO	0	-0.007	0.002	13.545	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	522	ALA	0	0.007	0.001	12.734	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	523	THR	0	-0.061	-0.039	8.351	0.038	0.038	0.000	0.000	0.000	0.000
188	A	524	VAL	0	-0.008	0.003	7.178	-0.142	-0.142	0.000	0.000	0.000	0.000
189	A	526	GLY	0	0.027	0.030	8.934	-0.238	-0.238	0.000	0.000	0.000	0.000
190	H	1	GLN	0	0.035	-0.002	60.961	-0.002	-0.002	0.000	0.000	0.000	0.000
191	H	2	VAL	0	-0.006	0.016	58.485	0.000	0.000	0.000	0.000	0.000	0.000
192	H	3	GLN	0	-0.037	-0.016	60.929	0.001	0.001	0.000	0.000	0.000	0.000
193	H	4	LEU	0	0.006	0.006	57.094	-0.001	-0.001	0.000	0.000	0.000	0.000
194	H	5	VAL	0	0.013	0.003	61.542	0.001	0.001	0.000	0.000	0.000	0.000
195	H	6	GLU	-1	-0.786	-0.886	61.941	-0.045	-0.045	0.000	0.000	0.000	0.000
196	H	7	THR	0	-0.032	-0.025	64.328	0.002	0.002	0.000	0.000	0.000	0.000
197	H	8	GLY	0	0.041	0.007	65.126	-0.001	-0.001	0.000	0.000	0.000	0.000
198	H	9	GLY	0	0.010	0.018	67.209	0.000	0.000	0.000	0.000	0.000	0.000
199	H	10	GLY	0	0.005	-0.007	68.156	0.001	0.001	0.000	0.000	0.000	0.000
200	H	11	LEU	0	-0.040	-0.013	70.509	-0.001	-0.001	0.000	0.000	0.000	0.000
201	H	12	ILE	0	-0.009	0.002	67.776	0.001	0.001	0.000	0.000	0.000	0.000
202	H	13	GLN	0	0.037	0.017	71.092	0.000	0.000	0.000	0.000	0.000	0.000
203	H	14	PRO	0	0.011	-0.008	67.999	-0.001	-0.001	0.000	0.000	0.000	0.000
204	H	15	GLY	0	-0.038	-0.013	65.466	0.001	0.001	0.000	0.000	0.000	0.000
205	H	16	GLY	0	-0.015	0.003	65.681	0.000	0.000	0.000	0.000	0.000	0.000
206	H	17	SER	0	-0.011	-0.043	62.479	-0.001	-0.001	0.000	0.000	0.000	0.000
207	H	18	LEU	0	-0.035	-0.009	63.556	0.001	0.001	0.000	0.000	0.000	0.000
208	H	19	ARG	1	0.914	0.963	59.970	0.038	0.038	0.000	0.000	0.000	0.000
209	H	20	LEU	0	-0.009	0.019	61.118	0.001	0.001	0.000	0.000	0.000	0.000
210	H	21	SER	0	0.001	-0.015	60.941	-0.001	-0.001	0.000	0.000	0.000	0.000
211	H	92	CYS	0	-0.081	-0.027	57.636	-0.001	-0.001	0.000	0.000	0.000	0.000
212	H	23	ALA	0	0.028	0.034	59.564	-0.001	-0.001	0.000	0.000	0.000	0.000
213	H	24	ALA	0	0.032	0.009	57.789	0.000	0.000	0.000	0.000	0.000	0.000
214	H	25	SER	0	-0.032	-0.024	59.713	0.001	0.001	0.000	0.000	0.000	0.000
215	H	26	GLY	0	0.053	0.029	58.916	-0.001	-0.001	0.000	0.000	0.000	0.000
216	H	27	PHE	0	-0.028	-0.026	53.262	-0.002	-0.002	0.000	0.000	0.000	0.000
217	H	28	THR	0	0.027	0.022	51.630	0.002	0.002	0.000	0.000	0.000	0.000
218	H	29	VAL	0	0.019	0.012	51.656	-0.003	-0.003	0.000	0.000	0.000	0.000
219	H	30	SER	0	-0.049	-0.055	49.281	-0.003	-0.003	0.000	0.000	0.000	0.000
220	H	31	SER	0	-0.040	-0.011	47.287	-0.003	-0.003	0.000	0.000	0.000	0.000
221	H	32	ASN	0	-0.013	-0.004	47.197	-0.004	-0.004	0.000	0.000	0.000	0.000
222	H	33	TYR	0	-0.019	-0.005	41.241	0.000	0.000	0.000	0.000	0.000	0.000
223	H	34	MET	0	-0.011	0.016	47.861	0.002	0.002	0.000	0.000	0.000	0.000
224	H	35	SER	0	0.034	0.002	50.559	-0.002	-0.002	0.000	0.000	0.000	0.000
225	H	36	TRP	0	-0.016	-0.002	52.708	0.003	0.003	0.000	0.000	0.000	0.000
226	H	37	VAL	0	-0.011	-0.013	54.805	-0.002	-0.002	0.000	0.000	0.000	0.000
227	H	38	ARG	1	0.787	0.873	57.197	0.050	0.050	0.000	0.000	0.000	0.000
228	H	39	GLN	0	0.016	0.023	60.258	-0.001	-0.001	0.000	0.000	0.000	0.000
229	H	40	ALA	0	0.038	0.031	63.083	0.002	0.002	0.000	0.000	0.000	0.000
230	H	41	PRO	0	0.011	-0.017	65.478	0.000	0.000	0.000	0.000	0.000	0.000
231	H	42	GLY	0	0.010	0.014	69.059	0.000	0.000	0.000	0.000	0.000	0.000
232	H	43	LYS	1	0.871	0.941	63.894	0.040	0.040	0.000	0.000	0.000	0.000
233	H	44	GLY	0	0.087	0.042	61.424	0.000	0.000	0.000	0.000	0.000	0.000
234	H	45	LEU	0	-0.038	-0.009	58.104	0.001	0.001	0.000	0.000	0.000	0.000
235	H	46	GLU	-1	-0.767	-0.845	56.247	-0.054	-0.054	0.000	0.000	0.000	0.000
236	H	47	TRP	0	0.015	-0.005	48.247	0.001	0.001	0.000	0.000	0.000	0.000
237	H	48	VAL	0	-0.007	0.002	53.994	0.000	0.000	0.000	0.000	0.000	0.000
238	H	49	SER	0	-0.002	-0.021	50.763	0.000	0.000	0.000	0.000	0.000	0.000
239	H	50	VAL	0	-0.025	0.003	46.597	0.001	0.001	0.000	0.000	0.000	0.000
240	H	51	ILE	0	-0.004	0.002	47.510	-0.001	-0.001	0.000	0.000	0.000	0.000
241	H	52	TYR	0	0.058	0.017	40.450	-0.002	-0.002	0.000	0.000	0.000	0.000
242	H	53	SER	0	0.027	0.011	43.045	0.002	0.002	0.000	0.000	0.000	0.000
243	H	54	GLY	0	-0.001	0.008	41.700	0.003	0.003	0.000	0.000	0.000	0.000
244	H	55	GLY	0	-0.029	-0.014	42.762	0.001	0.001	0.000	0.000	0.000	0.000
245	H	56	SER	0	-0.033	-0.041	40.266	0.003	0.003	0.000	0.000	0.000	0.000
246	H	57	THR	0	-0.034	-0.013	43.445	0.002	0.002	0.000	0.000	0.000	0.000
247	H	58	PHE	0	0.006	0.006	40.768	-0.002	-0.002	0.000	0.000	0.000	0.000
248	H	59	TYR	0	0.024	0.016	46.742	0.004	0.004	0.000	0.000	0.000	0.000
249	H	60	ALA	0	0.066	0.040	49.081	-0.003	-0.003	0.000	0.000	0.000	0.000
250	H	61	ASP	-1	-0.841	-0.927	49.139	-0.068	-0.068	0.000	0.000	0.000	0.000
251	H	62	SER	0	-0.032	-0.015	51.882	0.001	0.001	0.000	0.000	0.000	0.000
252	H	63	VAL	0	-0.013	-0.016	53.652	0.003	0.003	0.000	0.000	0.000	0.000
253	H	64	LYS	1	0.850	0.917	47.007	0.071	0.071	0.000	0.000	0.000	0.000
254	H	65	GLY	0	-0.006	0.000	51.943	0.001	0.001	0.000	0.000	0.000	0.000
255	H	66	ARG	1	0.699	0.831	53.227	0.047	0.047	0.000	0.000	0.000	0.000
256	H	67	PHE	0	0.019	-0.009	55.349	0.002	0.002	0.000	0.000	0.000	0.000
257	H	68	THR	0	-0.038	-0.021	51.930	-0.001	-0.001	0.000	0.000	0.000	0.000
258	H	69	ILE	0	-0.010	0.013	50.638	0.002	0.002	0.000	0.000	0.000	0.000
259	H	70	SER	0	-0.012	-0.011	51.944	0.000	0.000	0.000	0.000	0.000	0.000
260	H	71	ARG	1	0.863	0.906	46.565	0.065	0.065	0.000	0.000	0.000	0.000
261	H	72	ASP	-1	-0.777	-0.866	53.814	-0.042	-0.042	0.000	0.000	0.000	0.000
262	H	73	ASN	0	0.027	0.015	52.294	-0.001	-0.001	0.000	0.000	0.000	0.000
263	H	74	SER	0	-0.021	0.001	54.498	0.001	0.001	0.000	0.000	0.000	0.000
264	H	75	LYS	1	0.858	0.906	57.550	0.040	0.040	0.000	0.000	0.000	0.000
265	H	76	ASN	0	-0.013	0.012	55.778	-0.002	-0.002	0.000	0.000	0.000	0.000
266	H	77	THR	0	0.013	-0.008	57.380	0.000	0.000	0.000	0.000	0.000	0.000
267	H	78	LEU	0	-0.011	-0.002	53.206	-0.001	-0.001	0.000	0.000	0.000	0.000
268	H	79	TYR	0	-0.034	-0.038	56.096	0.003	0.003	0.000	0.000	0.000	0.000
269	H	80	LEU	0	0.019	0.007	55.785	-0.003	-0.003	0.000	0.000	0.000	0.000
270	H	81	GLN	0	-0.011	-0.008	57.126	0.002	0.002	0.000	0.000	0.000	0.000
271	H	82	MET	0	-0.030	-0.006	57.832	-0.002	-0.002	0.000	0.000	0.000	0.000
272	H	82	ASN	0	0.079	0.050	58.093	0.003	0.003	0.000	0.000	0.000	0.000
273	H	82	SER	0	0.017	0.014	60.489	-0.001	-0.001	0.000	0.000	0.000	0.000
274	H	82	LEU	0	-0.005	0.020	62.357	-0.001	-0.001	0.000	0.000	0.000	0.000
275	H	83	ARG	1	0.922	0.948	58.653	0.046	0.046	0.000	0.000	0.000	0.000
276	H	84	ALA	0	0.046	0.024	65.553	0.000	0.000	0.000	0.000	0.000	0.000
277	H	85	GLU	-1	-0.840	-0.920	61.981	-0.042	-0.042	0.000	0.000	0.000	0.000
278	H	86	ASP	-1	-0.771	-0.842	61.304	-0.045	-0.045	0.000	0.000	0.000	0.000
279	H	87	THR	0	-0.016	-0.002	63.786	0.000	0.000	0.000	0.000	0.000	0.000
280	H	88	ALA	0	-0.007	-0.009	63.763	0.000	0.000	0.000	0.000	0.000	0.000
281	H	89	VAL	0	0.012	0.018	64.819	0.001	0.001	0.000	0.000	0.000	0.000
282	H	90	TYR	0	-0.034	-0.041	59.850	-0.003	-0.003	0.000	0.000	0.000	0.000
283	H	91	TYR	0	0.008	-0.010	59.841	0.001	0.001	0.000	0.000	0.000	0.000
284	H	93	ALA	0	0.038	0.007	55.164	0.001	0.001	0.000	0.000	0.000	0.000
285	H	94	ARG	1	0.762	0.841	50.652	0.062	0.062	0.000	0.000	0.000	0.000
286	H	95	ASP	-1	-0.827	-0.904	47.305	-0.078	-0.078	0.000	0.000	0.000	0.000
287	H	96	LEU	0	-0.027	-0.004	47.434	-0.001	-0.001	0.000	0.000	0.000	0.000
288	H	97	GLU	-1	-0.740	-0.846	41.589	-0.108	-0.108	0.000	0.000	0.000	0.000
289	H	98	ARG	1	0.878	0.922	40.030	0.110	0.110	0.000	0.000	0.000	0.000
290	H	99	ALA	0	-0.053	-0.018	44.632	0.001	0.001	0.000	0.000	0.000	0.000
291	H	100	GLY	0	0.005	-0.011	46.290	0.003	0.003	0.000	0.000	0.000	0.000
292	H	100	GLY	0	-0.012	0.007	48.734	0.003	0.003	0.000	0.000	0.000	0.000
293	H	100	MET	0	-0.015	-0.002	50.360	0.001	0.001	0.000	0.000	0.000	0.000
294	H	101	ASP	-1	-0.704	-0.827	53.055	-0.060	-0.060	0.000	0.000	0.000	0.000
295	H	102	VAL	0	-0.048	-0.015	55.139	0.003	0.003	0.000	0.000	0.000	0.000
296	H	103	TRP	0	-0.015	-0.025	56.080	-0.001	-0.001	0.000	0.000	0.000	0.000
297	H	104	GLY	0	0.028	0.024	59.430	0.001	0.001	0.000	0.000	0.000	0.000
298	H	105	GLN	0	-0.046	-0.046	62.221	-0.001	-0.001	0.000	0.000	0.000	0.000
299	H	106	GLY	0	0.002	0.013	63.983	0.001	0.001	0.000	0.000	0.000	0.000
300	H	107	THR	0	-0.039	-0.018	64.457	0.002	0.002	0.000	0.000	0.000	0.000
301	H	108	MET	0	-0.027	-0.007	65.978	-0.001	-0.001	0.000	0.000	0.000	0.000
302	H	109	VAL	0	0.013	0.010	64.832	0.001	0.001	0.000	0.000	0.000	0.000
303	H	110	THR	0	-0.039	-0.033	67.910	0.000	0.000	0.000	0.000	0.000	0.000
304	H	111	VAL	0	0.034	0.021	66.306	0.001	0.001	0.000	0.000	0.000	0.000
305	H	112	SER	0	0.003	-0.006	69.762	0.000	0.000	0.000	0.000	0.000	0.000
306	H	113	SER	0	0.021	-0.007	72.923	0.000	0.000	0.000	0.000	0.000	0.000
307	H	114	ALA	0	-0.033	0.005	74.941	0.001	0.001	0.000	0.000	0.000	0.000
308	H	115	SER	0	0.029	0.020	78.012	0.000	0.000	0.000	0.000	0.000	0.000
309	H	116	THR	0	-0.055	-0.039	80.653	0.000	0.000	0.000	0.000	0.000	0.000
310	H	117	LYS	1	0.835	0.918	82.444	0.023	0.023	0.000	0.000	0.000	0.000
311	H	118	GLY	0	0.078	0.048	84.955	-0.001	-0.001	0.000	0.000	0.000	0.000
312	H	119	PRO	0	-0.039	-0.015	86.779	0.000	0.000	0.000	0.000	0.000	0.000
313	H	120	SER	0	-0.009	-0.003	88.180	0.001	0.001	0.000	0.000	0.000	0.000
314	H	121	VAL	0	0.005	0.005	90.192	0.000	0.000	0.000	0.000	0.000	0.000
315	H	122	PHE	0	0.005	-0.010	90.492	0.001	0.001	0.000	0.000	0.000	0.000
316	H	123	PRO	0	0.020	0.015	93.418	0.000	0.000	0.000	0.000	0.000	0.000
317	H	124	LEU	0	-0.041	-0.016	89.861	0.000	0.000	0.000	0.000	0.000	0.000
318	H	125	ALA	0	0.036	0.009	94.556	0.000	0.000	0.000	0.000	0.000	0.000
319	H	126	PRO	0	0.013	0.021	97.656	0.000	0.000	0.000	0.000	0.000	0.000
320	H	127	SER	0	-0.018	-0.022	98.339	0.001	0.001	0.000	0.000	0.000	0.000
321	H	128	SER	0	-0.002	-0.001	100.154	0.000	0.000	0.000	0.000	0.000	0.000
322	H	129	LYS	1	1.005	0.988	102.793	0.017	0.017	0.000	0.000	0.000	0.000
323	H	130	SER	0	0.023	0.022	97.293	0.000	0.000	0.000	0.000	0.000	0.000
324	H	131	THR	0	0.005	0.016	97.556	-0.001	-0.001	0.000	0.000	0.000	0.000
325	H	132	SER	0	-0.051	-0.020	98.058	0.000	0.000	0.000	0.000	0.000	0.000
326	H	133	GLY	0	0.039	0.018	99.838	0.000	0.000	0.000	0.000	0.000	0.000
327	H	134	GLY	0	0.032	0.012	100.646	0.000	0.000	0.000	0.000	0.000	0.000
328	H	135	THR	0	-0.018	0.016	95.030	0.000	0.000	0.000	0.000	0.000	0.000
329	H	136	ALA	0	0.010	0.006	98.275	0.000	0.000	0.000	0.000	0.000	0.000
330	H	137	ALA	0	0.013	0.013	93.184	0.000	0.000	0.000	0.000	0.000	0.000
331	H	138	LEU	0	-0.019	-0.003	94.910	0.000	0.000	0.000	0.000	0.000	0.000
332	H	139	GLY	0	0.050	0.004	92.260	-0.001	-0.001	0.000	0.000	0.000	0.000
333	H	196	CYS	0	-0.083	-0.002	91.478	0.000	0.000	0.000	0.000	0.000	0.000
334	H	141	LEU	0	0.012	0.017	86.817	-0.001	-0.001	0.000	0.000	0.000	0.000
335	H	142	VAL	0	-0.015	-0.008	86.476	0.001	0.001	0.000	0.000	0.000	0.000
336	H	143	LYS	1	0.882	0.906	84.835	0.024	0.024	0.000	0.000	0.000	0.000
337	H	144	ASP	-1	-0.815	-0.877	83.958	-0.024	-0.024	0.000	0.000	0.000	0.000
338	H	145	TYR	0	-0.021	-0.033	80.822	0.001	0.001	0.000	0.000	0.000	0.000
339	H	146	PHE	0	0.055	0.026	75.385	-0.001	-0.001	0.000	0.000	0.000	0.000
340	H	147	PRO	0	0.020	0.018	77.302	0.001	0.001	0.000	0.000	0.000	0.000
341	H	148	GLU	-1	-0.769	-0.869	76.473	-0.029	-0.029	0.000	0.000	0.000	0.000
342	H	149	PRO	0	-0.042	-0.018	78.632	0.000	0.000	0.000	0.000	0.000	0.000
343	H	150	VAL	0	-0.013	-0.017	80.513	0.001	0.001	0.000	0.000	0.000	0.000
344	H	151	THR	0	-0.038	-0.008	83.516	0.000	0.000	0.000	0.000	0.000	0.000
345	H	152	VAL	0	0.004	-0.011	85.970	0.001	0.001	0.000	0.000	0.000	0.000
346	H	153	SER	0	-0.027	-0.010	88.498	0.000	0.000	0.000	0.000	0.000	0.000
347	H	154	TRP	0	0.025	0.008	90.940	0.001	0.001	0.000	0.000	0.000	0.000
348	H	155	ASN	0	-0.001	-0.019	94.450	0.000	0.000	0.000	0.000	0.000	0.000
349	H	156	SER	0	-0.007	-0.012	95.819	0.000	0.000	0.000	0.000	0.000	0.000
350	H	157	GLY	0	-0.003	0.005	93.465	0.000	0.000	0.000	0.000	0.000	0.000
351	H	158	ALA	0	-0.024	-0.003	94.420	0.000	0.000	0.000	0.000	0.000	0.000
352	H	159	LEU	0	-0.040	-0.009	94.980	0.000	0.000	0.000	0.000	0.000	0.000
353	H	160	THR	0	0.021	-0.003	90.930	0.000	0.000	0.000	0.000	0.000	0.000
354	H	161	SER	0	0.004	-0.007	90.963	-0.001	-0.001	0.000	0.000	0.000	0.000
355	H	162	GLY	0	0.036	0.013	90.994	0.000	0.000	0.000	0.000	0.000	0.000
356	H	163	VAL	0	-0.037	-0.007	88.645	0.000	0.000	0.000	0.000	0.000	0.000
357	H	164	HIS	0	-0.020	-0.004	85.158	-0.001	-0.001	0.000	0.000	0.000	0.000
358	H	165	THR	0	0.006	-0.001	83.808	0.001	0.001	0.000	0.000	0.000	0.000
359	H	166	PHE	0	-0.029	-0.003	81.478	-0.001	-0.001	0.000	0.000	0.000	0.000
360	H	167	PRO	0	0.009	0.004	76.889	0.000	0.000	0.000	0.000	0.000	0.000
361	H	168	ALA	0	0.021	0.035	78.585	0.000	0.000	0.000	0.000	0.000	0.000
362	H	169	VAL	0	-0.022	-0.005	76.970	-0.001	-0.001	0.000	0.000	0.000	0.000
363	H	170	LEU	0	-0.011	-0.002	72.886	0.001	0.001	0.000	0.000	0.000	0.000
364	H	171	GLN	0	-0.017	-0.009	76.314	0.000	0.000	0.000	0.000	0.000	0.000
365	H	172	SER	0	0.022	-0.005	76.061	0.000	0.000	0.000	0.000	0.000	0.000
366	H	173	SER	0	-0.018	-0.005	77.095	0.000	0.000	0.000	0.000	0.000	0.000
367	H	174	GLY	0	0.017	0.013	76.147	0.000	0.000	0.000	0.000	0.000	0.000
368	H	175	LEU	0	-0.040	-0.009	77.085	0.000	0.000	0.000	0.000	0.000	0.000
369	H	176	TYR	0	0.021	0.008	74.169	0.000	0.000	0.000	0.000	0.000	0.000
370	H	177	SER	0	-0.004	-0.011	80.274	0.001	0.001	0.000	0.000	0.000	0.000
371	H	178	LEU	0	0.003	0.019	81.604	-0.001	-0.001	0.000	0.000	0.000	0.000
372	H	179	SER	0	0.016	0.002	83.757	0.001	0.001	0.000	0.000	0.000	0.000
373	H	180	SER	0	-0.005	-0.008	85.611	0.000	0.000	0.000	0.000	0.000	0.000
374	H	181	VAL	0	0.018	-0.007	88.236	0.001	0.001	0.000	0.000	0.000	0.000
375	H	182	VAL	0	0.026	0.014	90.331	0.000	0.000	0.000	0.000	0.000	0.000
376	H	183	THR	0	-0.031	-0.004	91.965	0.000	0.000	0.000	0.000	0.000	0.000
377	H	184	VAL	0	0.005	0.001	94.442	0.000	0.000	0.000	0.000	0.000	0.000
378	H	185	PRO	0	0.044	0.013	98.045	0.000	0.000	0.000	0.000	0.000	0.000
379	H	186	SER	0	-0.010	-0.025	101.063	0.000	0.000	0.000	0.000	0.000	0.000
380	H	187	SER	0	0.025	0.008	102.824	0.000	0.000	0.000	0.000	0.000	0.000
381	H	188	SER	0	0.016	0.004	102.503	0.000	0.000	0.000	0.000	0.000	0.000
382	H	189	LEU	0	-0.010	-0.007	100.659	0.000	0.000	0.000	0.000	0.000	0.000
383	H	190	GLY	0	-0.020	0.003	104.423	0.000	0.000	0.000	0.000	0.000	0.000
384	H	191	THR	0	-0.024	-0.017	107.245	0.000	0.000	0.000	0.000	0.000	0.000
385	H	192	GLN	0	0.012	0.009	103.254	0.000	0.000	0.000	0.000	0.000	0.000
386	H	193	THR	0	-0.018	0.009	102.981	0.000	0.000	0.000	0.000	0.000	0.000
387	H	194	TYR	0	-0.013	-0.010	98.482	0.000	0.000	0.000	0.000	0.000	0.000
388	H	195	ILE	0	0.030	0.001	97.702	0.000	0.000	0.000	0.000	0.000	0.000
389	H	197	ASN	0	0.047	0.014	93.433	0.000	0.000	0.000	0.000	0.000	0.000
390	H	198	VAL	0	0.000	0.001	88.675	-0.001	-0.001	0.000	0.000	0.000	0.000
391	H	199	ASN	0	-0.019	-0.016	87.164	0.001	0.001	0.000	0.000	0.000	0.000
392	H	200	HIS	0	0.021	-0.006	82.356	0.000	0.000	0.000	0.000	0.000	0.000
393	H	201	LYS	1	0.965	0.971	84.073	0.025	0.025	0.000	0.000	0.000	0.000
394	H	202	PRO	0	0.024	0.019	81.440	0.001	0.001	0.000	0.000	0.000	0.000
395	H	203	SER	0	0.018	0.002	83.751	0.000	0.000	0.000	0.000	0.000	0.000
396	H	204	ASN	0	-0.044	-0.023	86.832	0.001	0.001	0.000	0.000	0.000	0.000
397	H	205	THR	0	0.031	0.030	88.971	0.000	0.000	0.000	0.000	0.000	0.000
398	H	206	LYS	1	0.855	0.917	89.513	0.021	0.021	0.000	0.000	0.000	0.000
399	H	207	VAL	0	-0.004	0.003	93.002	0.000	0.000	0.000	0.000	0.000	0.000
400	H	208	ASP	-1	-0.825	-0.887	94.470	-0.020	-0.020	0.000	0.000	0.000	0.000
401	H	209	LYS	1	0.824	0.896	95.779	0.020	0.020	0.000	0.000	0.000	0.000
402	H	210	ARG	1	0.833	0.885	97.686	0.017	0.017	0.000	0.000	0.000	0.000
403	H	211	VAL	0	-0.030	-0.019	96.227	0.000	0.000	0.000	0.000	0.000	0.000
404	H	212	GLU	-1	-0.817	-0.871	99.692	-0.017	-0.017	0.000	0.000	0.000	0.000
405	H	213	PRO	0	0.021	-0.006	101.819	0.000	0.000	0.000	0.000	0.000	0.000
406	H	214	LYS	1	0.854	0.922	101.969	0.018	0.018	0.000	0.000	0.000	0.000
407	H	215	SER	0	0.028	0.014	104.263	0.000	0.000	0.000	0.000	0.000	0.000
408	H	216	CYS	0	-0.028	-0.010	106.756	0.000	0.000	0.000	0.000	0.000	0.000
409	L	1	GLU	-1	-0.923	-0.974	46.987	-0.066	-0.066	0.000	0.000	0.000	0.000
410	L	2	ILE	0	-0.028	0.001	44.061	-0.001	-0.001	0.000	0.000	0.000	0.000
411	L	3	VAL	0	0.021	0.022	48.336	0.002	0.002	0.000	0.000	0.000	0.000
412	L	4	MET	0	-0.001	0.000	50.139	-0.003	-0.003	0.000	0.000	0.000	0.000
413	L	5	THR	0	-0.022	-0.016	53.528	0.002	0.002	0.000	0.000	0.000	0.000
414	L	6	GLN	0	0.012	-0.009	56.563	-0.002	-0.002	0.000	0.000	0.000	0.000
415	L	7	SER	0	-0.002	0.014	58.990	0.001	0.001	0.000	0.000	0.000	0.000
416	L	8	PRO	0	0.049	0.035	61.533	-0.001	-0.001	0.000	0.000	0.000	0.000
417	L	9	GLY	0	0.035	0.014	64.052	-0.001	-0.001	0.000	0.000	0.000	0.000
418	L	10	THR	0	0.005	-0.007	65.896	0.000	0.000	0.000	0.000	0.000	0.000
419	L	11	LEU	0	-0.005	0.000	65.478	0.000	0.000	0.000	0.000	0.000	0.000
420	L	12	SER	0	0.009	0.006	68.974	0.000	0.000	0.000	0.000	0.000	0.000
421	L	13	LEU	0	-0.050	-0.023	68.316	0.000	0.000	0.000	0.000	0.000	0.000
422	L	14	SER	0	0.056	0.003	72.896	0.001	0.001	0.000	0.000	0.000	0.000
423	L	15	PRO	0	-0.012	-0.017	73.654	-0.001	-0.001	0.000	0.000	0.000	0.000
424	L	16	GLY	0	-0.048	-0.018	72.825	0.001	0.001	0.000	0.000	0.000	0.000
425	L	17	GLU	-1	-0.787	-0.849	71.354	-0.038	-0.038	0.000	0.000	0.000	0.000
426	L	18	ARG	1	0.923	0.961	62.831	0.048	0.048	0.000	0.000	0.000	0.000
427	L	19	ALA	0	0.007	0.008	65.526	0.001	0.001	0.000	0.000	0.000	0.000
428	L	20	THR	0	-0.018	-0.020	60.629	-0.001	-0.001	0.000	0.000	0.000	0.000
429	L	21	LEU	0	-0.007	0.009	60.753	0.001	0.001	0.000	0.000	0.000	0.000
430	L	22	SER	0	0.004	0.004	57.583	-0.002	-0.002	0.000	0.000	0.000	0.000
431	L	88	CYS	0	-0.054	-0.030	54.137	0.000	0.000	0.000	0.000	0.000	0.000
432	L	24	ARG	1	0.934	0.980	52.162	0.062	0.062	0.000	0.000	0.000	0.000
433	L	25	ALA	0	0.038	0.018	48.630	0.002	0.002	0.000	0.000	0.000	0.000
434	L	26	SER	0	-0.018	-0.012	49.498	-0.001	-0.001	0.000	0.000	0.000	0.000
435	L	27	GLN	0	-0.026	-0.023	44.116	-0.005	-0.005	0.000	0.000	0.000	0.000
436	L	27	SER	0	-0.033	-0.015	42.825	0.002	0.002	0.000	0.000	0.000	0.000
437	L	28	VAL	0	0.015	-0.001	42.638	-0.005	-0.005	0.000	0.000	0.000	0.000
438	L	29	SER	0	0.008	0.011	40.414	0.003	0.003	0.000	0.000	0.000	0.000
439	L	30	SER	0	0.044	0.012	42.534	0.001	0.001	0.000	0.000	0.000	0.000
440	L	31	SER	0	-0.008	-0.010	41.745	0.003	0.003	0.000	0.000	0.000	0.000
441	L	32	TYR	0	-0.039	-0.037	39.285	-0.001	-0.001	0.000	0.000	0.000	0.000
442	L	33	LEU	0	0.003	0.025	45.375	0.002	0.002	0.000	0.000	0.000	0.000
443	L	34	ALA	0	-0.004	-0.002	48.941	0.000	0.000	0.000	0.000	0.000	0.000
444	L	35	TRP	0	-0.001	-0.008	52.107	0.002	0.002	0.000	0.000	0.000	0.000
445	L	36	TYR	0	-0.005	-0.014	52.540	0.000	0.000	0.000	0.000	0.000	0.000
446	L	37	GLN	0	0.019	0.012	58.649	0.002	0.002	0.000	0.000	0.000	0.000
447	L	38	GLN	0	0.013	-0.007	62.483	-0.001	-0.001	0.000	0.000	0.000	0.000
448	L	39	LYS	1	0.881	0.937	64.898	0.042	0.042	0.000	0.000	0.000	0.000
449	L	40	PRO	0	0.039	-0.001	68.640	0.000	0.000	0.000	0.000	0.000	0.000
450	L	41	GLY	0	-0.003	0.005	70.328	0.001	0.001	0.000	0.000	0.000	0.000
451	L	42	GLN	0	-0.040	-0.013	67.324	-0.001	-0.001	0.000	0.000	0.000	0.000
452	L	43	ALA	0	0.059	0.034	62.741	0.000	0.000	0.000	0.000	0.000	0.000
453	L	44	PRO	0	-0.058	-0.025	59.682	0.000	0.000	0.000	0.000	0.000	0.000
454	L	45	ARG	1	0.947	0.985	60.541	0.045	0.045	0.000	0.000	0.000	0.000
455	L	46	LEU	0	-0.012	0.003	53.403	0.000	0.000	0.000	0.000	0.000	0.000
456	L	47	LEU	0	-0.052	-0.021	57.446	0.001	0.001	0.000	0.000	0.000	0.000
457	L	48	ILE	0	-0.013	-0.015	52.711	0.000	0.000	0.000	0.000	0.000	0.000
458	L	49	TYR	0	0.040	0.026	48.068	0.001	0.001	0.000	0.000	0.000	0.000
459	L	50	GLY	0	0.027	0.011	47.015	0.000	0.000	0.000	0.000	0.000	0.000
460	L	51	ALA	0	-0.016	-0.010	47.836	-0.001	-0.001	0.000	0.000	0.000	0.000
461	L	52	SER	0	-0.039	-0.029	49.931	0.002	0.002	0.000	0.000	0.000	0.000
462	L	53	SER	0	-0.040	0.000	49.224	0.001	0.001	0.000	0.000	0.000	0.000
463	L	54	ARG	1	0.845	0.910	51.847	0.057	0.057	0.000	0.000	0.000	0.000
464	L	55	ALA	0	0.030	0.025	54.521	-0.001	-0.001	0.000	0.000	0.000	0.000
465	L	56	THR	0	0.021	-0.016	55.773	0.001	0.001	0.000	0.000	0.000	0.000
466	L	57	GLY	0	-0.005	0.004	57.786	0.001	0.001	0.000	0.000	0.000	0.000
467	L	58	ILE	0	-0.075	-0.013	58.808	0.002	0.002	0.000	0.000	0.000	0.000
468	L	59	PRO	0	0.030	0.006	60.967	-0.001	-0.001	0.000	0.000	0.000	0.000
469	L	60	ASP	-1	-0.824	-0.920	60.891	-0.053	-0.053	0.000	0.000	0.000	0.000
470	L	61	ARG	1	0.703	0.834	61.766	0.042	0.042	0.000	0.000	0.000	0.000
471	L	62	PHE	0	0.001	0.014	60.061	0.000	0.000	0.000	0.000	0.000	0.000
472	L	63	SER	0	-0.015	-0.010	57.416	-0.002	-0.002	0.000	0.000	0.000	0.000
473	L	64	GLY	0	0.030	0.018	54.635	0.001	0.001	0.000	0.000	0.000	0.000
474	L	65	SER	0	-0.011	-0.007	51.938	-0.001	-0.001	0.000	0.000	0.000	0.000
475	L	66	GLY	0	0.066	0.026	50.707	0.002	0.002	0.000	0.000	0.000	0.000
476	L	67	SER	0	-0.025	-0.029	45.453	-0.003	-0.003	0.000	0.000	0.000	0.000
477	L	68	GLY	0	0.029	0.032	44.592	0.002	0.002	0.000	0.000	0.000	0.000
478	L	69	THR	0	-0.003	-0.029	45.628	-0.002	-0.002	0.000	0.000	0.000	0.000
479	L	70	ASP	-1	-0.878	-0.901	48.543	-0.067	-0.067	0.000	0.000	0.000	0.000
480	L	71	PHE	0	-0.011	-0.008	46.868	-0.002	-0.002	0.000	0.000	0.000	0.000
481	L	72	THR	0	-0.036	-0.026	52.868	0.003	0.003	0.000	0.000	0.000	0.000
482	L	73	LEU	0	-0.006	0.020	55.812	-0.002	-0.002	0.000	0.000	0.000	0.000
483	L	74	THR	0	-0.013	-0.029	58.249	0.002	0.002	0.000	0.000	0.000	0.000
484	L	75	ILE	0	-0.001	0.015	60.932	-0.001	-0.001	0.000	0.000	0.000	0.000
485	L	76	SER	0	-0.022	-0.027	63.349	0.002	0.002	0.000	0.000	0.000	0.000
486	L	77	ARG	1	0.848	0.878	64.999	0.040	0.040	0.000	0.000	0.000	0.000
487	L	78	LEU	0	-0.027	0.013	67.953	-0.001	-0.001	0.000	0.000	0.000	0.000
488	L	79	GLU	-1	-0.737	-0.842	69.779	-0.037	-0.037	0.000	0.000	0.000	0.000
489	L	80	PRO	0	0.015	-0.010	71.687	0.000	0.000	0.000	0.000	0.000	0.000
490	L	81	GLU	-1	-0.817	-0.884	69.613	-0.039	-0.039	0.000	0.000	0.000	0.000
491	L	82	ASP	-1	-0.774	-0.860	67.548	-0.045	-0.045	0.000	0.000	0.000	0.000
492	L	83	PHE	0	-0.013	0.013	68.283	-0.001	-0.001	0.000	0.000	0.000	0.000
493	L	84	ALA	0	-0.020	-0.013	66.972	0.001	0.001	0.000	0.000	0.000	0.000
494	L	85	VAL	0	-0.003	0.005	63.888	0.000	0.000	0.000	0.000	0.000	0.000
495	L	86	TYR	0	-0.010	-0.027	61.220	-0.001	-0.001	0.000	0.000	0.000	0.000
496	L	87	TYR	0	-0.006	0.003	58.222	0.000	0.000	0.000	0.000	0.000	0.000
497	L	89	GLN	0	0.028	0.002	51.194	0.000	0.000	0.000	0.000	0.000	0.000
498	L	90	GLN	0	0.021	0.003	46.192	-0.005	-0.005	0.000	0.000	0.000	0.000
499	L	91	TYR	0	-0.005	-0.012	45.470	0.003	0.003	0.000	0.000	0.000	0.000
500	L	92	GLY	0	0.049	0.029	42.882	-0.002	-0.002	0.000	0.000	0.000	0.000
501	L	93	SER	0	-0.045	-0.030	41.660	-0.008	-0.008	0.000	0.000	0.000	0.000
502	L	94	LEU	0	-0.025	0.002	43.489	0.004	0.004	0.000	0.000	0.000	0.000
503	L	96	TYR	0	-0.035	-0.051	45.948	-0.001	-0.001	0.000	0.000	0.000	0.000
504	L	97	THR	0	-0.028	-0.012	49.320	0.001	0.001	0.000	0.000	0.000	0.000
505	L	98	PHE	0	0.014	-0.006	51.634	-0.002	-0.002	0.000	0.000	0.000	0.000
506	L	99	GLY	0	0.024	0.025	54.779	0.000	0.000	0.000	0.000	0.000	0.000
507	L	100	GLN	0	-0.048	-0.033	56.875	-0.001	-0.001	0.000	0.000	0.000	0.000
508	L	101	GLY	0	0.001	0.005	60.141	0.002	0.002	0.000	0.000	0.000	0.000
509	L	102	THR	0	-0.059	-0.037	61.880	0.000	0.000	0.000	0.000	0.000	0.000
510	L	103	LYS	1	0.831	0.911	64.091	0.037	0.037	0.000	0.000	0.000	0.000
511	L	104	VAL	0	-0.018	-0.006	66.336	0.000	0.000	0.000	0.000	0.000	0.000
512	L	105	ASP	-1	-0.799	-0.869	68.972	-0.035	-0.035	0.000	0.000	0.000	0.000
513	L	106	ILE	0	0.025	0.016	72.696	0.000	0.000	0.000	0.000	0.000	0.000
514	L	107	LYS	1	0.814	0.904	73.838	0.037	0.037	0.000	0.000	0.000	0.000
515	L	108	ARG	1	0.851	0.925	76.942	0.029	0.029	0.000	0.000	0.000	0.000
516	L	109	THR	0	0.008	-0.003	80.292	0.000	0.000	0.000	0.000	0.000	0.000
517	L	110	VAL	0	0.006	0.014	80.612	0.000	0.000	0.000	0.000	0.000	0.000
518	L	111	ALA	0	-0.010	0.000	82.937	0.001	0.001	0.000	0.000	0.000	0.000
519	L	112	ALA	0	0.033	0.019	84.460	-0.001	-0.001	0.000	0.000	0.000	0.000
520	L	113	PRO	0	-0.036	0.004	84.591	0.000	0.000	0.000	0.000	0.000	0.000
521	L	114	SER	0	0.013	0.007	87.000	0.001	0.001	0.000	0.000	0.000	0.000
522	L	115	VAL	0	-0.001	-0.007	87.911	0.000	0.000	0.000	0.000	0.000	0.000
523	L	116	PHE	0	-0.008	-0.014	90.281	0.001	0.001	0.000	0.000	0.000	0.000
524	L	117	ILE	0	-0.018	-0.008	90.568	-0.001	-0.001	0.000	0.000	0.000	0.000
525	L	118	PHE	0	-0.018	-0.006	91.039	0.000	0.000	0.000	0.000	0.000	0.000
526	L	119	PRO	0	0.007	0.005	92.507	0.000	0.000	0.000	0.000	0.000	0.000
527	L	120	PRO	0	0.009	0.011	92.723	0.000	0.000	0.000	0.000	0.000	0.000
528	L	121	SER	0	0.019	0.017	94.261	0.000	0.000	0.000	0.000	0.000	0.000
529	L	122	ASP	-1	-0.737	-0.872	96.748	-0.018	-0.018	0.000	0.000	0.000	0.000
530	L	123	GLU	-1	-0.864	-0.931	97.234	-0.019	-0.019	0.000	0.000	0.000	0.000
531	L	124	GLN	0	0.021	0.021	89.380	0.000	0.000	0.000	0.000	0.000	0.000
532	L	125	LEU	0	0.035	0.024	94.432	0.000	0.000	0.000	0.000	0.000	0.000
533	L	126	LYS	1	0.850	0.909	96.278	0.018	0.018	0.000	0.000	0.000	0.000
534	L	127	SER	0	-0.070	-0.032	93.250	0.000	0.000	0.000	0.000	0.000	0.000
535	L	128	GLY	0	0.033	0.016	92.772	0.000	0.000	0.000	0.000	0.000	0.000
536	L	129	THR	0	-0.041	-0.021	87.858	0.000	0.000	0.000	0.000	0.000	0.000
537	L	130	ALA	0	-0.019	-0.005	90.250	0.000	0.000	0.000	0.000	0.000	0.000
538	L	131	SER	0	-0.018	-0.010	87.017	0.000	0.000	0.000	0.000	0.000	0.000
539	L	132	VAL	0	-0.019	0.008	88.700	0.000	0.000	0.000	0.000	0.000	0.000
540	L	133	VAL	0	0.008	0.007	87.014	-0.001	-0.001	0.000	0.000	0.000	0.000
541	L	194	CYS	0	-0.061	-0.014	86.317	0.000	0.000	0.000	0.000	0.000	0.000
542	L	135	LEU	0	-0.039	-0.002	86.236	-0.001	-0.001	0.000	0.000	0.000	0.000
543	L	136	LEU	0	0.022	0.007	82.746	0.000	0.000	0.000	0.000	0.000	0.000
544	L	137	ASN	0	0.000	-0.020	85.233	-0.001	-0.001	0.000	0.000	0.000	0.000
545	L	138	ASN	0	0.026	0.000	85.350	0.001	0.001	0.000	0.000	0.000	0.000
546	L	139	PHE	0	-0.021	0.002	79.607	0.000	0.000	0.000	0.000	0.000	0.000
547	L	140	TYR	0	0.001	-0.027	75.800	-0.001	-0.001	0.000	0.000	0.000	0.000
548	L	141	PRO	0	0.034	0.022	76.124	0.001	0.001	0.000	0.000	0.000	0.000
549	L	142	ARG	1	0.851	0.898	72.931	0.036	0.036	0.000	0.000	0.000	0.000
550	L	143	GLU	-1	-0.902	-0.959	73.496	-0.035	-0.035	0.000	0.000	0.000	0.000
551	L	144	ALA	0	0.023	0.020	76.226	0.001	0.001	0.000	0.000	0.000	0.000
552	L	145	LYS	1	0.764	0.860	76.307	0.031	0.031	0.000	0.000	0.000	0.000
553	L	146	VAL	0	0.033	0.020	79.527	0.001	0.001	0.000	0.000	0.000	0.000
554	L	147	GLN	0	0.010	0.007	80.344	-0.001	-0.001	0.000	0.000	0.000	0.000
555	L	148	TRP	0	0.013	-0.005	82.819	0.001	0.001	0.000	0.000	0.000	0.000
556	L	149	LYS	1	0.814	0.894	85.069	0.024	0.024	0.000	0.000	0.000	0.000
557	L	150	VAL	0	0.005	0.000	87.851	0.000	0.000	0.000	0.000	0.000	0.000
558	L	151	ASP	-1	-0.768	-0.880	90.151	-0.020	-0.020	0.000	0.000	0.000	0.000
559	L	152	ASN	0	-0.028	-0.026	90.299	0.000	0.000	0.000	0.000	0.000	0.000
560	L	153	ALA	0	0.022	0.030	86.877	0.000	0.000	0.000	0.000	0.000	0.000
561	L	154	LEU	0	0.000	-0.005	82.061	0.000	0.000	0.000	0.000	0.000	0.000
562	L	155	GLN	0	-0.048	-0.016	83.178	0.000	0.000	0.000	0.000	0.000	0.000
563	L	156	SER	0	0.015	-0.004	76.784	-0.001	-0.001	0.000	0.000	0.000	0.000
564	L	157	GLY	0	0.013	0.013	76.863	0.000	0.000	0.000	0.000	0.000	0.000
565	L	158	ASN	0	0.005	-0.001	77.775	0.000	0.000	0.000	0.000	0.000	0.000
566	L	159	SER	0	0.001	-0.009	79.922	0.001	0.001	0.000	0.000	0.000	0.000
567	L	160	GLN	0	-0.061	-0.032	76.291	0.000	0.000	0.000	0.000	0.000	0.000
568	L	161	GLU	-1	-0.835	-0.904	77.288	-0.030	-0.030	0.000	0.000	0.000	0.000
569	L	162	SER	0	-0.026	-0.032	77.518	-0.001	-0.001	0.000	0.000	0.000	0.000
570	L	163	VAL	0	-0.001	-0.010	76.728	0.001	0.001	0.000	0.000	0.000	0.000
571	L	164	THR	0	0.024	0.023	77.934	0.000	0.000	0.000	0.000	0.000	0.000
572	L	165	GLU	-1	-0.821	-0.903	74.126	-0.036	-0.036	0.000	0.000	0.000	0.000
573	L	166	GLN	0	-0.048	-0.026	76.290	0.000	0.000	0.000	0.000	0.000	0.000
574	L	167	ASP	-1	-0.798	-0.897	78.713	-0.028	-0.028	0.000	0.000	0.000	0.000
575	L	168	SER	0	-0.046	-0.033	81.181	0.000	0.000	0.000	0.000	0.000	0.000
576	L	169	LYS	1	0.902	0.954	82.153	0.026	0.026	0.000	0.000	0.000	0.000
577	L	170	ASP	-1	-0.772	-0.851	84.998	-0.027	-0.027	0.000	0.000	0.000	0.000
578	L	171	SER	0	-0.026	-0.002	79.926	0.000	0.000	0.000	0.000	0.000	0.000
579	L	172	THR	0	-0.087	-0.057	80.591	-0.001	-0.001	0.000	0.000	0.000	0.000
580	L	173	TYR	0	-0.044	-0.055	74.742	-0.001	-0.001	0.000	0.000	0.000	0.000
581	L	174	SER	0	0.067	0.038	81.183	0.001	0.001	0.000	0.000	0.000	0.000
582	L	175	LEU	0	-0.035	-0.011	78.931	-0.001	-0.001	0.000	0.000	0.000	0.000
583	L	176	SER	0	-0.007	0.014	82.048	0.001	0.001	0.000	0.000	0.000	0.000
584	L	177	SER	0	0.048	0.021	81.670	-0.001	-0.001	0.000	0.000	0.000	0.000
585	L	178	THR	0	0.009	-0.005	82.720	0.001	0.001	0.000	0.000	0.000	0.000
586	L	179	LEU	0	0.003	0.014	83.123	-0.001	-0.001	0.000	0.000	0.000	0.000
587	L	180	THR	0	-0.007	-0.014	84.079	0.001	0.001	0.000	0.000	0.000	0.000
588	L	181	LEU	0	-0.001	0.006	85.247	0.000	0.000	0.000	0.000	0.000	0.000
589	L	182	SER	0	0.062	0.031	87.816	0.000	0.000	0.000	0.000	0.000	0.000
590	L	183	LYS	1	0.852	0.901	89.751	0.018	0.018	0.000	0.000	0.000	0.000
591	L	184	ALA	0	0.040	0.014	92.306	0.000	0.000	0.000	0.000	0.000	0.000
592	L	185	ASP	-1	-0.824	-0.889	89.745	-0.021	-0.021	0.000	0.000	0.000	0.000
593	L	186	TYR	0	0.043	0.019	91.716	0.000	0.000	0.000	0.000	0.000	0.000
594	L	187	GLU	-1	-0.821	-0.914	93.135	-0.018	-0.018	0.000	0.000	0.000	0.000
595	L	188	LYS	1	0.804	0.892	91.260	0.020	0.020	0.000	0.000	0.000	0.000
596	L	189	HIS	1	0.822	0.924	90.530	0.021	0.021	0.000	0.000	0.000	0.000
597	L	190	LYS	1	0.814	0.896	95.224	0.018	0.018	0.000	0.000	0.000	0.000
598	L	191	VAL	0	0.005	0.008	94.191	0.000	0.000	0.000	0.000	0.000	0.000
599	L	192	TYR	0	-0.003	-0.006	90.735	-0.001	-0.001	0.000	0.000	0.000	0.000
600	L	193	ALA	0	0.019	-0.011	90.809	0.000	0.000	0.000	0.000	0.000	0.000
601	L	195	GLU	-1	-0.818	-0.896	85.751	-0.024	-0.024	0.000	0.000	0.000	0.000
602	L	196	VAL	0	0.022	0.003	83.978	-0.001	-0.001	0.000	0.000	0.000	0.000
603	L	197	THR	0	0.005	0.000	80.625	0.000	0.000	0.000	0.000	0.000	0.000
604	L	198	HIS	0	0.024	-0.011	80.531	0.000	0.000	0.000	0.000	0.000	0.000
605	L	199	GLN	0	0.046	0.024	78.127	0.000	0.000	0.000	0.000	0.000	0.000
606	L	200	GLY	0	-0.007	-0.011	81.304	0.000	0.000	0.000	0.000	0.000	0.000
607	L	201	LEU	0	-0.071	-0.030	84.549	0.001	0.001	0.000	0.000	0.000	0.000
608	L	202	SER	0	0.003	0.002	85.211	0.000	0.000	0.000	0.000	0.000	0.000
609	L	203	SER	0	0.029	0.007	87.068	0.000	0.000	0.000	0.000	0.000	0.000
610	L	204	PRO	0	-0.028	-0.007	84.587	0.000	0.000	0.000	0.000	0.000	0.000
611	L	205	VAL	0	0.013	0.019	86.958	0.001	0.001	0.000	0.000	0.000	0.000
612	L	206	THR	0	0.009	0.000	88.852	0.000	0.000	0.000	0.000	0.000	0.000
613	L	207	LYS	1	0.853	0.936	90.927	0.022	0.022	0.000	0.000	0.000	0.000
614	L	208	SER	0	0.013	-0.009	92.011	0.000	0.000	0.000	0.000	0.000	0.000
615	L	209	PHE	0	-0.006	-0.006	93.164	0.000	0.000	0.000	0.000	0.000	0.000
616	L	210	ASN	0	0.024	0.014	96.591	0.000	0.000	0.000	0.000	0.000	0.000
617	L	211	ARG	1	0.874	0.938	96.702	0.019	0.019	0.000	0.000	0.000	0.000
618	L	212	GLY	0	-0.006	-0.002	99.146	0.000	0.000	0.000	0.000	0.000	0.000
619	L	213	GLU	-1	-0.897	-0.927	100.968	-0.017	-0.017	0.000	0.000	0.000	0.000
620	A	601	NAG	0	0.280	0.230	12.520	-0.101	-0.101	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:334:ASN )