FMO DATABASE

FMODB ID: 639LZ

Calculation Name: 6ZFO-ABC-EM232

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 6ZFO

Chain ID: ABC

ChEMBL ID:

UniProt ID: P0DTC2

Base Structure: ElectronMicroscopy

Registration Date: 2021-05-23

Reference: C. Watanabe, T. Honma et. al., Interaction energy analysis between SARS-CoV-2 spike protein and antibodiy, To be pubulished.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20210516

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	623
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12842379.042698
FMO2-HF: Nuclear repulsion	12599946.406039
FMO2-HF: Total energy	-242432.636659
FMO2-MP2: Total energy	-243139.69256

3D Structure

Snapshot

Ligand structure

Ligand Interaction

SARS-CoV-2 spike protein and antibody binding energy (frag 1-190 : frag 191-623)

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.
-384.3886	-349.2212	212.4280	-96.3692	-151.2262	-0.2085

Interactive mode: IFIE and PIEDA for fragment #1(A:333:THR )

Summations of interaction energy for fragment #1(A:333:THR )

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.
0.639	2.754	-0.005	-0.914	-1.196	0.001

Interaction energy analysis for fragmet #1(A:333:THR )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.000

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	335	LEU	0	0.025	0.011	3.736	0.192	2.118	-0.002	-0.901	-1.024	0.001
4	A	361	CYS	0	-0.064	0.001	4.878	0.325	0.395	-0.002	-0.008	-0.060	0.000
5	A	337	PRO	0	0.021	0.024	8.664	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	338	PHE	0	0.014	-0.018	10.945	0.175	0.175	0.000	0.000	0.000	0.000
7	A	339	GLY	0	0.035	0.021	12.106	0.100	0.100	0.000	0.000	0.000	0.000
8	A	340	GLU	-1	-0.866	-0.925	13.135	-0.562	-0.562	0.000	0.000	0.000	0.000
9	A	341	VAL	0	-0.048	-0.018	15.382	0.065	0.065	0.000	0.000	0.000	0.000
10	A	342	PHE	0	0.010	-0.013	16.419	0.055	0.055	0.000	0.000	0.000	0.000
11	A	343	ASN	0	-0.032	-0.022	16.664	0.017	0.017	0.000	0.000	0.000	0.000
12	A	344	ALA	0	0.013	0.030	18.656	0.016	0.016	0.000	0.000	0.000	0.000
13	A	345	THR	0	0.028	-0.002	20.346	0.024	0.024	0.000	0.000	0.000	0.000
14	A	346	ARG	1	0.774	0.868	23.019	0.184	0.184	0.000	0.000	0.000	0.000
15	A	347	PHE	0	0.047	0.026	22.123	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	348	ALA	0	0.013	0.016	25.917	0.013	0.013	0.000	0.000	0.000	0.000
17	A	349	SER	0	0.030	0.005	27.982	0.004	0.004	0.000	0.000	0.000	0.000
18	A	350	VAL	0	0.011	0.015	30.999	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	351	TYR	0	0.019	0.008	32.067	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	352	ALA	0	-0.049	-0.013	30.919	0.003	0.003	0.000	0.000	0.000	0.000
21	A	353	TRP	0	-0.071	-0.008	25.911	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	354	ASN	0	0.008	0.011	20.899	0.013	0.013	0.000	0.000	0.000	0.000
23	A	355	ARG	1	0.843	0.891	22.274	0.191	0.191	0.000	0.000	0.000	0.000
24	A	356	LYS	1	0.868	0.947	13.634	0.568	0.568	0.000	0.000	0.000	0.000
25	A	357	ARG	1	0.867	0.919	17.947	0.206	0.206	0.000	0.000	0.000	0.000
26	A	358	ILE	0	-0.047	-0.022	12.284	-0.065	-0.065	0.000	0.000	0.000	0.000
27	A	359	SER	0	0.047	-0.011	13.072	0.062	0.062	0.000	0.000	0.000	0.000
28	A	360	ASN	0	-0.013	-0.019	10.295	-0.127	-0.127	0.000	0.000	0.000	0.000
29	A	362	VAL	0	0.042	0.025	4.553	0.093	0.212	-0.001	-0.005	-0.112	0.000
30	A	363	ALA	0	0.020	-0.010	6.692	-0.472	-0.472	0.000	0.000	0.000	0.000
31	A	364	ASP	-1	-0.791	-0.874	7.406	-0.681	-0.681	0.000	0.000	0.000	0.000
32	A	365	TYR	0	-0.012	-0.019	9.204	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	366	SER	0	-0.027	-0.030	10.541	0.097	0.097	0.000	0.000	0.000	0.000
34	A	367	VAL	0	0.026	0.015	11.685	0.079	0.079	0.000	0.000	0.000	0.000
35	A	368	LEU	0	-0.031	-0.015	14.385	0.064	0.064	0.000	0.000	0.000	0.000
36	A	369	TYR	0	-0.046	-0.037	14.889	0.028	0.028	0.000	0.000	0.000	0.000
37	A	370	ASN	0	-0.017	-0.015	15.641	0.061	0.061	0.000	0.000	0.000	0.000
38	A	371	SER	0	-0.036	-0.014	17.804	0.026	0.026	0.000	0.000	0.000	0.000
39	A	372	ALA	0	-0.008	-0.018	20.303	0.010	0.010	0.000	0.000	0.000	0.000
40	A	373	SER	0	-0.025	-0.013	23.589	0.015	0.015	0.000	0.000	0.000	0.000
41	A	374	PHE	0	-0.030	-0.003	19.442	0.008	0.008	0.000	0.000	0.000	0.000
42	A	375	SER	0	0.017	0.005	25.243	0.009	0.009	0.000	0.000	0.000	0.000
43	A	376	THR	0	-0.070	-0.038	27.625	0.015	0.015	0.000	0.000	0.000	0.000
44	A	377	PHE	0	0.065	0.024	20.051	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	378	LYS	1	0.844	0.931	25.870	0.120	0.120	0.000	0.000	0.000	0.000
46	A	432	CYS	0	-0.099	-0.029	21.160	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	380	TYR	0	0.063	0.020	25.776	0.014	0.014	0.000	0.000	0.000	0.000
48	A	381	GLY	0	0.025	0.015	26.223	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	382	VAL	0	0.030	0.023	21.570	0.007	0.007	0.000	0.000	0.000	0.000
50	A	383	SER	0	-0.004	-0.017	23.430	0.003	0.003	0.000	0.000	0.000	0.000
51	A	384	PRO	0	0.038	0.021	19.952	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	385	THR	0	-0.079	-0.039	18.693	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	386	LYS	1	0.799	0.909	18.545	0.079	0.079	0.000	0.000	0.000	0.000
54	A	387	LEU	0	-0.002	-0.006	16.369	0.006	0.006	0.000	0.000	0.000	0.000
55	A	388	ASN	0	-0.019	-0.016	13.345	0.005	0.005	0.000	0.000	0.000	0.000
56	A	389	ASP	-1	-0.872	-0.927	13.330	-0.138	-0.138	0.000	0.000	0.000	0.000
57	A	390	LEU	0	-0.015	0.010	15.575	0.031	0.031	0.000	0.000	0.000	0.000
58	A	525	CYS	0	-0.054	-0.035	10.655	0.035	0.035	0.000	0.000	0.000	0.000
59	A	392	PHE	0	0.046	0.012	15.576	0.009	0.009	0.000	0.000	0.000	0.000
60	A	393	THR	0	-0.022	-0.020	16.149	0.002	0.002	0.000	0.000	0.000	0.000
61	A	394	ASN	0	-0.023	-0.001	16.258	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	395	VAL	0	0.011	0.008	15.599	0.014	0.014	0.000	0.000	0.000	0.000
63	A	396	TYR	0	-0.061	-0.041	17.519	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	397	ALA	0	0.034	0.014	17.289	0.006	0.006	0.000	0.000	0.000	0.000
65	A	398	ASP	-1	-0.709	-0.798	19.351	-0.208	-0.208	0.000	0.000	0.000	0.000
66	A	399	SER	0	0.007	-0.007	22.015	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	400	PHE	0	-0.031	-0.015	23.969	0.011	0.011	0.000	0.000	0.000	0.000
68	A	401	VAL	0	0.006	0.009	27.509	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	402	ILE	0	-0.011	0.006	30.141	0.007	0.007	0.000	0.000	0.000	0.000
70	A	403	ARG	1	0.831	0.910	33.267	0.082	0.082	0.000	0.000	0.000	0.000
71	A	404	GLY	0	0.045	0.023	34.473	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	405	ASP	-1	-0.841	-0.926	35.528	-0.082	-0.082	0.000	0.000	0.000	0.000
73	A	406	GLU	-1	-0.824	-0.896	35.929	-0.089	-0.089	0.000	0.000	0.000	0.000
74	A	407	VAL	0	0.010	0.013	30.425	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	408	ARG	1	0.827	0.907	32.423	0.083	0.083	0.000	0.000	0.000	0.000
76	A	409	GLN	0	0.046	0.022	34.905	0.003	0.003	0.000	0.000	0.000	0.000
77	A	410	ILE	0	-0.042	-0.005	28.509	0.000	0.000	0.000	0.000	0.000	0.000
78	A	411	ALA	0	0.009	-0.015	30.272	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	412	PRO	0	-0.005	0.017	30.621	0.004	0.004	0.000	0.000	0.000	0.000
80	A	413	GLY	0	0.013	-0.004	33.500	0.002	0.002	0.000	0.000	0.000	0.000
81	A	414	GLN	0	-0.102	-0.024	35.299	0.006	0.006	0.000	0.000	0.000	0.000
82	A	415	THR	0	0.036	0.013	37.806	0.001	0.001	0.000	0.000	0.000	0.000
83	A	416	GLY	0	-0.030	-0.020	40.289	0.000	0.000	0.000	0.000	0.000	0.000
84	A	417	LYS	1	0.888	0.940	39.909	0.065	0.065	0.000	0.000	0.000	0.000
85	A	418	ILE	0	0.004	0.015	34.066	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	419	ALA	0	0.047	0.029	35.367	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	420	ASP	-1	-0.781	-0.882	36.442	-0.076	-0.076	0.000	0.000	0.000	0.000
88	A	421	TYR	0	-0.084	-0.045	38.741	0.003	0.003	0.000	0.000	0.000	0.000
89	A	422	ASN	0	-0.039	-0.027	34.527	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	423	TYR	0	0.017	-0.040	25.970	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	424	LYS	1	0.860	0.949	32.612	0.089	0.089	0.000	0.000	0.000	0.000
92	A	425	LEU	0	0.022	0.020	27.520	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	426	PRO	0	0.002	0.005	29.506	0.008	0.008	0.000	0.000	0.000	0.000
94	A	427	ASP	-1	-0.810	-0.922	32.089	-0.088	-0.088	0.000	0.000	0.000	0.000
95	A	428	ASP	-1	-0.894	-0.951	32.115	-0.085	-0.085	0.000	0.000	0.000	0.000
96	A	429	PHE	0	-0.050	-0.014	24.642	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	430	THR	0	0.036	0.027	24.486	0.006	0.006	0.000	0.000	0.000	0.000
98	A	431	GLY	0	0.007	-0.011	22.393	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	433	VAL	0	0.015	0.015	23.140	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	434	ILE	0	-0.007	0.000	20.080	0.008	0.008	0.000	0.000	0.000	0.000
101	A	435	ALA	0	0.015	0.003	24.226	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	436	TRP	0	-0.025	-0.019	21.925	0.002	0.002	0.000	0.000	0.000	0.000
103	A	437	ASN	0	-0.018	-0.002	27.698	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	438	SER	0	0.033	-0.013	28.091	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	439	ASN	0	0.016	0.010	29.918	0.002	0.002	0.000	0.000	0.000	0.000
106	A	440	ASN	0	-0.002	-0.003	28.100	0.005	0.005	0.000	0.000	0.000	0.000
107	A	441	LEU	0	-0.008	0.003	25.758	0.000	0.000	0.000	0.000	0.000	0.000
108	A	442	ASP	-1	-0.776	-0.810	28.940	-0.164	-0.164	0.000	0.000	0.000	0.000
109	A	443	SER	0	0.037	0.013	31.935	0.004	0.004	0.000	0.000	0.000	0.000
110	A	444	LYS	1	0.889	0.943	34.355	0.102	0.102	0.000	0.000	0.000	0.000
111	A	445	VAL	0	0.057	0.015	38.024	0.002	0.002	0.000	0.000	0.000	0.000
112	A	446	GLY	0	0.037	0.034	41.458	0.003	0.003	0.000	0.000	0.000	0.000
113	A	447	GLY	0	0.024	0.029	40.699	0.002	0.002	0.000	0.000	0.000	0.000
114	A	448	ASN	0	-0.086	-0.059	33.323	0.003	0.003	0.000	0.000	0.000	0.000
115	A	449	TYR	0	0.035	0.005	36.837	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	450	ASN	0	-0.032	-0.018	34.022	0.002	0.002	0.000	0.000	0.000	0.000
117	A	451	TYR	0	-0.060	-0.039	29.212	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	452	LEU	0	0.015	0.001	34.785	0.006	0.006	0.000	0.000	0.000	0.000
119	A	453	TYR	0	-0.013	-0.019	35.472	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	454	ARG	1	0.806	0.880	37.644	0.089	0.089	0.000	0.000	0.000	0.000
121	A	455	LEU	0	-0.005	0.003	39.952	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	456	PHE	0	-0.002	-0.012	43.286	0.003	0.003	0.000	0.000	0.000	0.000
123	A	457	ARG	1	0.780	0.854	38.967	0.075	0.075	0.000	0.000	0.000	0.000
124	A	458	LYS	1	0.841	0.903	44.171	0.055	0.055	0.000	0.000	0.000	0.000
125	A	459	SER	0	0.010	0.010	43.711	0.002	0.002	0.000	0.000	0.000	0.000
126	A	460	ASN	0	-0.014	-0.026	40.744	0.000	0.000	0.000	0.000	0.000	0.000
127	A	461	LEU	0	-0.089	-0.016	34.642	0.002	0.002	0.000	0.000	0.000	0.000
128	A	462	LYS	1	0.870	0.913	35.983	0.078	0.078	0.000	0.000	0.000	0.000
129	A	463	PRO	0	0.020	-0.012	32.011	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	464	PHE	0	-0.023	-0.009	26.433	0.000	0.000	0.000	0.000	0.000	0.000
131	A	465	GLU	-1	-0.757	-0.835	30.317	-0.083	-0.083	0.000	0.000	0.000	0.000
132	A	466	ARG	1	0.867	0.906	28.316	0.144	0.144	0.000	0.000	0.000	0.000
133	A	467	ASP	-1	-0.753	-0.828	32.754	-0.079	-0.079	0.000	0.000	0.000	0.000
134	A	468	ILE	0	0.029	0.015	32.208	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	469	SER	0	-0.044	-0.027	35.726	0.003	0.003	0.000	0.000	0.000	0.000
136	A	470	THR	0	0.020	-0.002	39.288	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	471	GLU	-1	-0.823	-0.886	41.751	-0.053	-0.053	0.000	0.000	0.000	0.000
138	A	472	ILE	0	-0.018	-0.008	44.860	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	473	TYR	0	-0.002	-0.001	46.943	0.001	0.001	0.000	0.000	0.000	0.000
140	A	474	GLN	0	0.012	-0.020	48.677	0.001	0.001	0.000	0.000	0.000	0.000
141	A	475	ALA	0	-0.040	-0.026	52.064	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	476	GLY	0	0.012	0.001	53.745	0.001	0.001	0.000	0.000	0.000	0.000
143	A	477	SER	0	0.000	-0.007	57.056	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	478	THR	0	0.003	0.011	57.855	0.001	0.001	0.000	0.000	0.000	0.000
145	A	479	PRO	0	0.014	0.003	55.814	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	488	CYS	0	0.020	0.064	51.965	0.001	0.001	0.000	0.000	0.000	0.000
147	A	481	ASN	0	-0.012	0.000	52.206	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	482	GLY	0	-0.008	-0.012	49.731	0.000	0.000	0.000	0.000	0.000	0.000
149	A	483	VAL	0	-0.033	-0.014	50.378	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	484	GLU	-1	-0.826	-0.923	48.654	-0.055	-0.055	0.000	0.000	0.000	0.000
151	A	485	GLY	0	-0.001	-0.012	52.726	0.002	0.002	0.000	0.000	0.000	0.000
152	A	486	PHE	0	-0.016	-0.013	55.491	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	487	ASN	0	-0.042	-0.019	55.187	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	489	TYR	0	0.028	0.017	49.658	0.001	0.001	0.000	0.000	0.000	0.000
155	A	490	PHE	0	0.036	0.011	41.488	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	491	PRO	0	-0.034	-0.002	42.301	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	492	LEU	0	-0.039	-0.019	37.980	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	493	GLN	0	0.055	0.025	41.118	0.002	0.002	0.000	0.000	0.000	0.000
159	A	494	SER	0	0.000	-0.009	39.502	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	495	TYR	0	-0.011	-0.032	35.290	0.001	0.001	0.000	0.000	0.000	0.000
161	A	496	GLY	0	0.009	0.011	39.485	0.000	0.000	0.000	0.000	0.000	0.000
162	A	497	PHE	0	-0.026	-0.011	34.606	0.001	0.001	0.000	0.000	0.000	0.000
163	A	498	GLN	0	0.014	-0.010	38.650	0.000	0.000	0.000	0.000	0.000	0.000
164	A	499	PRO	0	-0.007	-0.014	37.764	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	500	THR	0	0.021	0.020	39.002	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	501	ASN	0	0.014	0.028	39.970	0.003	0.003	0.000	0.000	0.000	0.000
167	A	502	GLY	0	0.068	0.035	40.947	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	503	VAL	0	0.044	0.006	36.523	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	504	GLY	0	0.018	0.017	37.536	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	505	TYR	0	-0.016	-0.033	38.965	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	506	GLN	0	-0.013	0.011	35.719	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	507	PRO	0	-0.005	0.005	32.279	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	508	TYR	0	0.009	-0.008	30.358	0.001	0.001	0.000	0.000	0.000	0.000
174	A	509	ARG	1	0.814	0.908	23.844	0.209	0.209	0.000	0.000	0.000	0.000
175	A	510	VAL	0	-0.007	-0.010	26.063	0.002	0.002	0.000	0.000	0.000	0.000
176	A	511	VAL	0	0.006	-0.008	19.521	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	512	VAL	0	-0.030	-0.010	22.801	0.011	0.011	0.000	0.000	0.000	0.000
178	A	513	LEU	0	-0.005	0.014	16.951	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	514	SER	0	0.015	-0.003	20.464	0.028	0.028	0.000	0.000	0.000	0.000
180	A	515	PHE	0	0.012	0.001	16.439	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	516	GLU	-1	-0.780	-0.832	19.959	-0.130	-0.130	0.000	0.000	0.000	0.000
182	A	517	LEU	0	0.020	-0.004	20.101	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	518	LEU	0	0.013	0.017	22.145	0.011	0.011	0.000	0.000	0.000	0.000
184	A	519	HIS	0	0.024	0.009	23.476	0.006	0.006	0.000	0.000	0.000	0.000
185	A	520	ALA	0	-0.022	-0.015	21.924	0.006	0.006	0.000	0.000	0.000	0.000
186	A	521	PRO	0	0.015	-0.003	18.060	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	522	ALA	0	0.014	0.013	15.977	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	523	THR	0	-0.069	-0.038	13.354	0.008	0.008	0.000	0.000	0.000	0.000
189	A	524	VAL	0	-0.019	-0.002	11.363	-0.038	-0.038	0.000	0.000	0.000	0.000
190	A	526	GLY	0	0.013	0.027	9.956	-0.057	-0.057	0.000	0.000	0.000	0.000
191	B	1	GLU	-1	-0.908	-0.949	39.898	-0.016	-0.016	0.000	0.000	0.000	0.000
192	B	2	VAL	0	-0.040	-0.023	36.061	0.000	0.000	0.000	0.000	0.000	0.000
193	B	3	GLN	0	-0.069	-0.036	38.123	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	4	LEU	0	-0.009	-0.016	34.617	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	5	VAL	0	0.005	0.001	38.646	0.001	0.001	0.000	0.000	0.000	0.000
196	B	6	GLU	-1	-0.773	-0.873	39.372	-0.038	-0.038	0.000	0.000	0.000	0.000
197	B	7	SER	0	-0.030	-0.010	40.671	0.003	0.003	0.000	0.000	0.000	0.000
198	B	8	GLY	0	0.054	0.019	41.477	-0.003	-0.003	0.000	0.000	0.000	0.000
199	B	9	GLY	0	0.013	0.017	43.196	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	10	GLY	0	-0.026	-0.019	45.306	0.002	0.002	0.000	0.000	0.000	0.000
201	B	11	VAL	0	-0.049	-0.026	48.611	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	12	VAL	0	-0.009	0.003	46.015	0.001	0.001	0.000	0.000	0.000	0.000
203	B	13	GLN	0	0.052	0.022	49.465	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	14	PRO	0	0.044	0.005	48.266	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	15	GLY	0	-0.025	-0.005	45.714	0.001	0.001	0.000	0.000	0.000	0.000
206	B	16	ARG	1	0.857	0.932	44.903	0.034	0.034	0.000	0.000	0.000	0.000
207	B	17	SER	0	-0.007	-0.010	40.669	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	18	LEU	0	-0.005	0.002	41.120	0.003	0.003	0.000	0.000	0.000	0.000
209	B	19	ARG	1	0.914	0.970	35.075	0.040	0.040	0.000	0.000	0.000	0.000
210	B	20	LEU	0	0.011	0.025	38.177	0.003	0.003	0.000	0.000	0.000	0.000
211	B	21	SER	0	-0.029	-0.043	36.834	-0.003	-0.003	0.000	0.000	0.000	0.000
212	B	96	CYS	0	-0.078	-0.023	35.075	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	23	ALA	0	0.006	0.016	35.422	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	24	ALA	0	0.031	0.014	33.357	0.000	0.000	0.000	0.000	0.000	0.000
215	B	25	SER	0	-0.033	-0.037	35.482	0.003	0.003	0.000	0.000	0.000	0.000
216	B	26	ALA	0	0.016	0.009	36.651	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	27	PHE	0	0.022	0.018	30.642	0.000	0.000	0.000	0.000	0.000	0.000
218	B	28	THR	0	0.037	0.015	26.808	0.000	0.000	0.000	0.000	0.000	0.000
219	B	29	PHE	0	0.016	0.011	28.253	-0.006	-0.006	0.000	0.000	0.000	0.000
220	B	30	SER	0	0.005	-0.006	24.764	-0.006	-0.006	0.000	0.000	0.000	0.000
221	B	31	SER	0	-0.008	0.003	23.589	-0.004	-0.004	0.000	0.000	0.000	0.000
222	B	32	TYR	0	0.012	-0.004	24.637	0.003	0.003	0.000	0.000	0.000	0.000
223	B	33	ASP	-1	-0.733	-0.835	23.367	-0.117	-0.117	0.000	0.000	0.000	0.000
224	B	34	MET	0	-0.075	-0.024	26.072	0.011	0.011	0.000	0.000	0.000	0.000
225	B	35	HIS	0	0.025	-0.001	29.209	-0.008	-0.008	0.000	0.000	0.000	0.000
226	B	36	TRP	0	0.000	-0.011	31.817	0.007	0.007	0.000	0.000	0.000	0.000
227	B	37	VAL	0	-0.016	-0.009	34.901	-0.004	-0.004	0.000	0.000	0.000	0.000
228	B	38	ARG	1	0.787	0.870	37.796	0.060	0.060	0.000	0.000	0.000	0.000
229	B	39	GLN	0	0.038	0.030	41.324	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	40	ALA	0	0.044	0.031	44.861	0.002	0.002	0.000	0.000	0.000	0.000
231	B	41	PRO	0	0.005	-0.015	47.461	0.001	0.001	0.000	0.000	0.000	0.000
232	B	42	GLY	0	0.016	0.015	51.137	0.000	0.000	0.000	0.000	0.000	0.000
233	B	43	LYS	1	0.868	0.944	47.840	0.037	0.037	0.000	0.000	0.000	0.000
234	B	44	GLY	0	0.062	0.029	46.034	0.001	0.001	0.000	0.000	0.000	0.000
235	B	45	LEU	0	-0.047	-0.018	40.976	0.000	0.000	0.000	0.000	0.000	0.000
236	B	46	GLU	-1	-0.785	-0.852	38.842	-0.063	-0.063	0.000	0.000	0.000	0.000
237	B	47	TRP	0	0.003	-0.006	29.567	0.002	0.002	0.000	0.000	0.000	0.000
238	B	48	VAL	0	-0.038	-0.009	35.289	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	49	ALA	0	0.009	-0.017	30.910	-0.005	-0.005	0.000	0.000	0.000	0.000
240	B	50	VAL	0	-0.004	0.015	25.750	0.006	0.006	0.000	0.000	0.000	0.000
241	B	51	ILE	0	-0.050	-0.015	24.886	-0.007	-0.007	0.000	0.000	0.000	0.000
242	B	52	SER	0	0.016	-0.019	20.646	0.008	0.008	0.000	0.000	0.000	0.000
243	B	53	TYR	0	-0.013	-0.013	17.135	0.011	0.011	0.000	0.000	0.000	0.000
244	B	54	ASP	-1	-0.782	-0.861	17.683	-0.159	-0.159	0.000	0.000	0.000	0.000
245	B	55	GLY	0	-0.039	-0.011	20.829	0.006	0.006	0.000	0.000	0.000	0.000
246	B	56	SER	0	-0.029	-0.016	18.032	0.000	0.000	0.000	0.000	0.000	0.000
247	B	57	ASN	0	0.031	0.019	17.658	-0.007	-0.007	0.000	0.000	0.000	0.000
248	B	58	LYS	1	0.837	0.908	21.316	0.151	0.151	0.000	0.000	0.000	0.000
249	B	59	TYR	0	-0.001	0.001	21.488	-0.010	-0.010	0.000	0.000	0.000	0.000
250	B	60	TYR	0	0.037	0.011	27.192	0.012	0.012	0.000	0.000	0.000	0.000
251	B	61	ALA	0	0.080	0.060	30.926	-0.005	-0.005	0.000	0.000	0.000	0.000
252	B	62	ASP	-1	-0.811	-0.926	33.183	-0.104	-0.104	0.000	0.000	0.000	0.000
253	B	63	SER	0	-0.042	-0.019	35.237	0.001	0.001	0.000	0.000	0.000	0.000
254	B	64	VAL	0	-0.022	-0.018	34.490	0.004	0.004	0.000	0.000	0.000	0.000
255	B	65	LYS	1	0.845	0.920	30.079	0.115	0.115	0.000	0.000	0.000	0.000
256	B	66	GLY	0	-0.001	0.006	32.082	0.002	0.002	0.000	0.000	0.000	0.000
257	B	67	ARG	1	0.712	0.842	33.246	0.067	0.067	0.000	0.000	0.000	0.000
258	B	68	PHE	0	0.001	-0.012	34.882	0.006	0.006	0.000	0.000	0.000	0.000
259	B	69	THR	0	-0.043	-0.033	29.774	-0.007	-0.007	0.000	0.000	0.000	0.000
260	B	70	ILE	0	0.009	0.018	28.101	0.007	0.007	0.000	0.000	0.000	0.000
261	B	71	SER	0	-0.023	-0.027	27.990	-0.005	-0.005	0.000	0.000	0.000	0.000
262	B	72	ARG	1	0.819	0.895	24.840	0.079	0.079	0.000	0.000	0.000	0.000
263	B	73	ASP	-1	-0.757	-0.824	27.657	-0.042	-0.042	0.000	0.000	0.000	0.000
264	B	74	ASN	0	0.043	0.002	23.909	0.007	0.007	0.000	0.000	0.000	0.000
265	B	75	SER	0	-0.072	-0.048	27.814	0.006	0.006	0.000	0.000	0.000	0.000
266	B	76	LYS	1	0.833	0.895	29.562	0.034	0.034	0.000	0.000	0.000	0.000
267	B	77	ASN	0	0.017	0.017	30.681	-0.003	-0.003	0.000	0.000	0.000	0.000
268	B	78	THR	0	0.033	0.018	31.748	0.000	0.000	0.000	0.000	0.000	0.000
269	B	79	LEU	0	-0.017	0.006	30.176	-0.005	-0.005	0.000	0.000	0.000	0.000
270	B	80	TYR	0	-0.029	-0.049	31.949	0.006	0.006	0.000	0.000	0.000	0.000
271	B	81	LEU	0	0.006	0.009	32.568	-0.007	-0.007	0.000	0.000	0.000	0.000
272	B	82	GLN	0	-0.014	0.000	34.297	0.006	0.006	0.000	0.000	0.000	0.000
273	B	83	MET	0	-0.020	0.001	35.709	-0.005	-0.005	0.000	0.000	0.000	0.000
274	B	84	ASN	0	0.056	0.013	36.138	0.008	0.008	0.000	0.000	0.000	0.000
275	B	85	SER	0	0.008	0.009	39.581	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	86	LEU	0	0.028	0.016	41.977	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	87	ARG	1	0.872	0.933	42.543	0.059	0.059	0.000	0.000	0.000	0.000
278	B	88	ALA	0	0.055	0.029	46.500	0.000	0.000	0.000	0.000	0.000	0.000
279	B	89	GLU	-1	-0.849	-0.942	44.673	-0.049	-0.049	0.000	0.000	0.000	0.000
280	B	90	ASP	-1	-0.762	-0.828	42.044	-0.057	-0.057	0.000	0.000	0.000	0.000
281	B	91	THR	0	-0.023	0.000	44.443	0.001	0.001	0.000	0.000	0.000	0.000
282	B	92	ALA	0	0.004	-0.009	44.214	0.000	0.000	0.000	0.000	0.000	0.000
283	B	93	VAL	0	0.011	0.024	44.645	0.001	0.001	0.000	0.000	0.000	0.000
284	B	94	TYR	0	-0.027	-0.034	39.212	-0.004	-0.004	0.000	0.000	0.000	0.000
285	B	95	TYR	0	0.008	-0.018	39.722	0.003	0.003	0.000	0.000	0.000	0.000
286	B	97	ALA	0	0.028	-0.001	34.500	0.004	0.004	0.000	0.000	0.000	0.000
287	B	98	LYS	1	0.846	0.939	30.863	0.031	0.031	0.000	0.000	0.000	0.000
288	B	99	ASP	-1	-0.720	-0.867	27.734	-0.077	-0.077	0.000	0.000	0.000	0.000
289	B	100	GLY	0	-0.027	-0.015	29.773	0.002	0.002	0.000	0.000	0.000	0.000
290	B	101	GLY	0	-0.013	-0.010	26.469	0.004	0.004	0.000	0.000	0.000	0.000
291	B	102	LYS	1	0.860	0.936	26.269	0.031	0.031	0.000	0.000	0.000	0.000
292	B	103	LEU	0	-0.016	0.010	27.952	0.002	0.002	0.000	0.000	0.000	0.000
293	B	104	TRP	0	0.081	0.024	22.209	-0.008	-0.008	0.000	0.000	0.000	0.000
294	B	105	VAL	0	-0.004	0.013	24.886	-0.011	-0.011	0.000	0.000	0.000	0.000
295	B	106	TYR	0	0.012	-0.017	23.857	0.004	0.004	0.000	0.000	0.000	0.000
296	B	107	TYR	0	-0.063	-0.031	29.195	0.003	0.003	0.000	0.000	0.000	0.000
297	B	108	PHE	0	0.003	0.008	32.170	-0.001	-0.001	0.000	0.000	0.000	0.000
298	B	109	ASP	-1	-0.756	-0.860	32.970	-0.034	-0.034	0.000	0.000	0.000	0.000
299	B	110	TYR	0	-0.024	-0.022	35.066	0.004	0.004	0.000	0.000	0.000	0.000
300	B	111	TRP	0	-0.007	-0.011	36.387	-0.004	-0.004	0.000	0.000	0.000	0.000
301	B	112	GLY	0	0.059	0.040	39.031	0.003	0.003	0.000	0.000	0.000	0.000
302	B	113	GLN	0	-0.053	-0.046	40.745	0.000	0.000	0.000	0.000	0.000	0.000
303	B	114	GLY	0	0.017	0.013	42.557	0.000	0.000	0.000	0.000	0.000	0.000
304	B	115	THR	0	-0.049	-0.025	42.407	0.002	0.002	0.000	0.000	0.000	0.000
305	B	116	LEU	0	-0.007	0.003	44.705	-0.002	-0.002	0.000	0.000	0.000	0.000
306	B	117	VAL	0	0.045	0.027	43.117	0.000	0.000	0.000	0.000	0.000	0.000
307	B	118	THR	0	-0.057	-0.040	46.575	0.000	0.000	0.000	0.000	0.000	0.000
308	B	119	VAL	0	-0.007	0.011	46.297	0.001	0.001	0.000	0.000	0.000	0.000
309	B	120	SER	0	-0.019	-0.023	49.602	0.000	0.000	0.000	0.000	0.000	0.000
310	B	121	SER	0	0.016	-0.012	52.989	0.000	0.000	0.000	0.000	0.000	0.000
311	B	122	ALA	0	-0.037	0.010	54.601	0.001	0.001	0.000	0.000	0.000	0.000
312	B	123	SER	0	0.039	0.013	56.277	-0.001	-0.001	0.000	0.000	0.000	0.000
313	B	124	THR	0	-0.030	-0.013	57.978	0.000	0.000	0.000	0.000	0.000	0.000
314	B	125	LYS	1	0.840	0.930	60.216	0.021	0.021	0.000	0.000	0.000	0.000
315	B	126	GLY	0	0.056	0.031	63.430	0.000	0.000	0.000	0.000	0.000	0.000
316	B	127	PRO	0	-0.055	-0.034	65.167	0.000	0.000	0.000	0.000	0.000	0.000
317	B	128	SER	0	-0.011	0.004	67.324	0.001	0.001	0.000	0.000	0.000	0.000
318	B	129	VAL	0	0.014	0.011	70.046	0.000	0.000	0.000	0.000	0.000	0.000
319	B	130	PHE	0	-0.009	-0.006	71.373	0.000	0.000	0.000	0.000	0.000	0.000
320	B	131	PRO	0	0.024	0.025	74.226	0.000	0.000	0.000	0.000	0.000	0.000
321	B	132	LEU	0	-0.050	-0.022	72.282	0.000	0.000	0.000	0.000	0.000	0.000
322	B	133	ALA	0	0.025	0.009	76.947	0.000	0.000	0.000	0.000	0.000	0.000
323	B	134	PRO	0	0.028	0.020	80.556	0.000	0.000	0.000	0.000	0.000	0.000
324	B	135	SER	0	-0.016	-0.016	81.870	0.000	0.000	0.000	0.000	0.000	0.000
325	B	136	SER	0	0.029	0.009	84.516	0.000	0.000	0.000	0.000	0.000	0.000
326	B	137	LYS	1	0.843	0.922	81.254	0.013	0.013	0.000	0.000	0.000	0.000
327	B	138	SER	0	0.047	0.015	86.414	0.000	0.000	0.000	0.000	0.000	0.000
328	B	139	THR	0	0.032	0.017	87.310	0.000	0.000	0.000	0.000	0.000	0.000
329	B	140	SER	0	-0.053	-0.028	83.450	0.000	0.000	0.000	0.000	0.000	0.000
330	B	141	GLY	0	0.006	0.030	84.141	0.000	0.000	0.000	0.000	0.000	0.000
331	B	142	GLY	0	0.044	0.003	84.482	0.000	0.000	0.000	0.000	0.000	0.000
332	B	143	THR	0	-0.042	-0.006	79.889	0.000	0.000	0.000	0.000	0.000	0.000
333	B	144	ALA	0	-0.018	-0.014	81.434	0.000	0.000	0.000	0.000	0.000	0.000
334	B	145	ALA	0	0.029	0.007	76.248	0.000	0.000	0.000	0.000	0.000	0.000
335	B	146	LEU	0	-0.017	0.015	76.822	0.000	0.000	0.000	0.000	0.000	0.000
336	B	147	GLY	0	0.043	0.003	73.927	0.000	0.000	0.000	0.000	0.000	0.000
337	B	204	CYS	0	-0.064	0.000	72.277	0.001	0.001	0.000	0.000	0.000	0.000
338	B	149	LEU	0	0.000	0.025	68.565	0.000	0.000	0.000	0.000	0.000	0.000
339	B	150	VAL	0	-0.007	-0.011	66.008	0.001	0.001	0.000	0.000	0.000	0.000
340	B	151	LYS	1	0.927	0.954	66.107	0.020	0.020	0.000	0.000	0.000	0.000
341	B	152	ASP	-1	-0.798	-0.897	64.841	-0.020	-0.020	0.000	0.000	0.000	0.000
342	B	153	TYR	0	-0.025	-0.027	60.326	0.000	0.000	0.000	0.000	0.000	0.000
343	B	154	PHE	0	0.038	0.011	54.463	-0.001	-0.001	0.000	0.000	0.000	0.000
344	B	155	PRO	0	0.017	0.016	55.373	0.001	0.001	0.000	0.000	0.000	0.000
345	B	156	GLU	-1	-0.777	-0.878	55.590	-0.022	-0.022	0.000	0.000	0.000	0.000
346	B	157	PRO	0	-0.021	-0.004	56.146	0.000	0.000	0.000	0.000	0.000	0.000
347	B	158	VAL	0	-0.004	-0.013	58.632	0.001	0.001	0.000	0.000	0.000	0.000
348	B	159	THR	0	-0.042	-0.003	62.072	0.000	0.000	0.000	0.000	0.000	0.000
349	B	160	VAL	0	0.020	-0.012	64.126	0.000	0.000	0.000	0.000	0.000	0.000
350	B	161	SER	0	-0.030	-0.013	67.414	0.000	0.000	0.000	0.000	0.000	0.000
351	B	162	TRP	0	0.023	0.016	70.143	0.000	0.000	0.000	0.000	0.000	0.000
352	B	163	ASN	0	-0.001	-0.016	73.819	0.000	0.000	0.000	0.000	0.000	0.000
353	B	164	SER	0	-0.006	-0.012	73.859	0.000	0.000	0.000	0.000	0.000	0.000
354	B	165	GLY	0	0.007	0.012	72.083	0.000	0.000	0.000	0.000	0.000	0.000
355	B	166	ALA	0	-0.029	-0.008	72.972	0.000	0.000	0.000	0.000	0.000	0.000
356	B	167	LEU	0	-0.051	-0.012	75.278	0.000	0.000	0.000	0.000	0.000	0.000
357	B	168	THR	0	0.038	0.014	70.002	-0.001	-0.001	0.000	0.000	0.000	0.000
358	B	169	SER	0	0.002	-0.013	71.606	-0.001	-0.001	0.000	0.000	0.000	0.000
359	B	170	GLY	0	0.034	0.012	73.290	0.000	0.000	0.000	0.000	0.000	0.000
360	B	171	VAL	0	-0.041	-0.006	69.346	0.000	0.000	0.000	0.000	0.000	0.000
361	B	172	HIS	0	-0.024	-0.012	67.312	-0.001	-0.001	0.000	0.000	0.000	0.000
362	B	173	THR	0	-0.003	-0.007	64.271	0.000	0.000	0.000	0.000	0.000	0.000
363	B	174	PHE	0	-0.013	0.003	63.371	0.000	0.000	0.000	0.000	0.000	0.000
364	B	175	PRO	0	0.029	0.015	57.984	0.000	0.000	0.000	0.000	0.000	0.000
365	B	176	ALA	0	0.012	0.038	58.602	0.000	0.000	0.000	0.000	0.000	0.000
366	B	177	VAL	0	-0.035	-0.011	58.460	-0.001	-0.001	0.000	0.000	0.000	0.000
367	B	178	LEU	0	-0.001	0.003	54.352	0.001	0.001	0.000	0.000	0.000	0.000
368	B	179	GLN	0	0.021	0.015	58.217	0.000	0.000	0.000	0.000	0.000	0.000
369	B	180	SER	0	0.018	-0.014	59.453	0.000	0.000	0.000	0.000	0.000	0.000
370	B	181	SER	0	-0.007	0.004	60.049	-0.001	-0.001	0.000	0.000	0.000	0.000
371	B	182	GLY	0	0.012	0.014	57.444	0.000	0.000	0.000	0.000	0.000	0.000
372	B	183	LEU	0	-0.051	-0.009	57.695	0.000	0.000	0.000	0.000	0.000	0.000
373	B	184	TYR	0	0.016	-0.001	54.137	-0.001	-0.001	0.000	0.000	0.000	0.000
374	B	185	SER	0	-0.022	-0.017	60.902	0.001	0.001	0.000	0.000	0.000	0.000
375	B	186	LEU	0	0.017	0.025	61.942	-0.001	-0.001	0.000	0.000	0.000	0.000
376	B	187	SER	0	0.019	0.005	64.585	0.001	0.001	0.000	0.000	0.000	0.000
377	B	188	SER	0	-0.005	-0.006	66.790	0.000	0.000	0.000	0.000	0.000	0.000
378	B	189	VAL	0	0.023	-0.007	69.250	0.000	0.000	0.000	0.000	0.000	0.000
379	B	190	VAL	0	0.035	0.017	71.892	0.000	0.000	0.000	0.000	0.000	0.000
380	B	191	THR	0	-0.029	-0.009	74.452	0.000	0.000	0.000	0.000	0.000	0.000
381	B	192	VAL	0	0.018	0.006	76.853	0.000	0.000	0.000	0.000	0.000	0.000
382	B	193	PRO	0	0.047	0.006	80.320	0.000	0.000	0.000	0.000	0.000	0.000
383	B	194	SER	0	-0.015	-0.011	83.812	0.000	0.000	0.000	0.000	0.000	0.000
384	B	195	SER	0	0.020	0.019	85.862	0.000	0.000	0.000	0.000	0.000	0.000
385	B	196	SER	0	0.016	0.016	84.276	0.000	0.000	0.000	0.000	0.000	0.000
386	B	197	LEU	0	-0.012	-0.014	83.157	0.000	0.000	0.000	0.000	0.000	0.000
387	B	198	GLY	0	0.021	0.019	86.412	0.000	0.000	0.000	0.000	0.000	0.000
388	B	199	THR	0	-0.008	-0.002	89.186	0.000	0.000	0.000	0.000	0.000	0.000
389	B	200	GLN	0	-0.048	-0.019	82.673	0.000	0.000	0.000	0.000	0.000	0.000
390	B	201	THR	0	0.014	0.015	82.386	0.000	0.000	0.000	0.000	0.000	0.000
391	B	202	TYR	0	-0.009	-0.015	79.157	0.000	0.000	0.000	0.000	0.000	0.000
392	B	203	ILE	0	0.013	-0.008	76.510	0.000	0.000	0.000	0.000	0.000	0.000
393	B	205	ASN	0	0.048	0.009	71.441	0.000	0.000	0.000	0.000	0.000	0.000
394	B	206	VAL	0	0.006	0.005	67.461	-0.001	-0.001	0.000	0.000	0.000	0.000
395	B	207	ASN	0	-0.034	-0.034	64.268	0.001	0.001	0.000	0.000	0.000	0.000
396	B	208	HIS	0	0.043	0.033	60.466	0.000	0.000	0.000	0.000	0.000	0.000
397	B	209	LYS	1	0.964	0.970	60.692	0.015	0.015	0.000	0.000	0.000	0.000
398	B	210	PRO	0	-0.020	0.000	57.922	0.000	0.000	0.000	0.000	0.000	0.000
399	B	211	SER	0	0.000	-0.016	59.767	0.000	0.000	0.000	0.000	0.000	0.000
400	B	212	ASN	0	-0.065	-0.039	62.189	0.001	0.001	0.000	0.000	0.000	0.000
401	B	213	THR	0	0.043	0.038	65.073	0.001	0.001	0.000	0.000	0.000	0.000
402	B	214	LYS	1	0.924	0.950	67.368	0.012	0.012	0.000	0.000	0.000	0.000
403	B	215	VAL	0	-0.008	-0.007	70.153	0.000	0.000	0.000	0.000	0.000	0.000
404	B	216	ASP	-1	-0.841	-0.898	72.663	-0.012	-0.012	0.000	0.000	0.000	0.000
405	B	217	LYS	1	0.788	0.864	75.251	0.014	0.014	0.000	0.000	0.000	0.000
406	B	218	ARG	1	0.902	0.948	77.082	0.010	0.010	0.000	0.000	0.000	0.000
407	B	219	VAL	0	-0.028	-0.018	76.922	0.000	0.000	0.000	0.000	0.000	0.000
408	B	220	GLU	-1	-0.855	-0.919	80.243	-0.010	-0.010	0.000	0.000	0.000	0.000
409	B	221	PRO	0	-0.011	-0.010	83.584	0.000	0.000	0.000	0.000	0.000	0.000
410	B	222	LYS	1	0.869	0.931	82.402	0.014	0.014	0.000	0.000	0.000	0.000
411	B	223	SER	0	0.006	0.010	86.006	0.000	0.000	0.000	0.000	0.000	0.000
412	C	1	ASP	-1	-0.758	-0.862	34.542	-0.092	-0.092	0.000	0.000	0.000	0.000
413	C	2	ILE	0	-0.028	-0.016	34.713	0.003	0.003	0.000	0.000	0.000	0.000
414	C	3	GLN	0	-0.040	-0.008	38.567	0.002	0.002	0.000	0.000	0.000	0.000
415	C	4	MET	0	0.015	0.023	40.264	-0.001	-0.001	0.000	0.000	0.000	0.000
416	C	5	THR	0	0.004	-0.004	43.177	0.002	0.002	0.000	0.000	0.000	0.000
417	C	6	GLN	0	-0.001	-0.024	46.258	-0.001	-0.001	0.000	0.000	0.000	0.000
418	C	7	SER	0	-0.060	-0.008	47.939	0.000	0.000	0.000	0.000	0.000	0.000
419	C	8	PRO	0	0.068	0.030	51.482	0.000	0.000	0.000	0.000	0.000	0.000
420	C	9	SER	0	0.056	0.025	52.739	0.000	0.000	0.000	0.000	0.000	0.000
421	C	10	SER	0	-0.009	-0.013	53.813	0.000	0.000	0.000	0.000	0.000	0.000
422	C	11	LEU	0	-0.003	-0.002	54.270	0.000	0.000	0.000	0.000	0.000	0.000
423	C	12	SER	0	0.013	0.007	57.779	0.000	0.000	0.000	0.000	0.000	0.000
424	C	13	ALA	0	-0.022	-0.008	58.488	0.000	0.000	0.000	0.000	0.000	0.000
425	C	14	SER	0	-0.031	-0.045	60.568	0.000	0.000	0.000	0.000	0.000	0.000
426	C	15	VAL	0	-0.005	-0.010	60.257	0.000	0.000	0.000	0.000	0.000	0.000
427	C	16	GLY	0	0.037	0.022	59.927	0.001	0.001	0.000	0.000	0.000	0.000
428	C	17	ASP	-1	-0.761	-0.850	59.312	-0.018	-0.018	0.000	0.000	0.000	0.000
429	C	18	ARG	1	0.980	0.997	52.387	0.021	0.021	0.000	0.000	0.000	0.000
430	C	19	VAL	0	0.001	0.004	53.109	-0.001	-0.001	0.000	0.000	0.000	0.000
431	C	20	THR	0	-0.008	-0.004	51.982	0.000	0.000	0.000	0.000	0.000	0.000
432	C	21	ILE	0	-0.033	-0.013	48.865	0.000	0.000	0.000	0.000	0.000	0.000
433	C	22	THR	0	0.011	0.008	48.136	0.000	0.000	0.000	0.000	0.000	0.000
434	C	88	CYS	0	-0.088	-0.029	42.247	-0.001	-0.001	0.000	0.000	0.000	0.000
435	C	24	ARG	1	0.908	0.958	44.540	0.039	0.039	0.000	0.000	0.000	0.000
436	C	25	ALA	0	0.002	0.004	39.633	-0.001	-0.001	0.000	0.000	0.000	0.000
437	C	26	SER	0	-0.026	-0.025	41.349	0.000	0.000	0.000	0.000	0.000	0.000
438	C	27	GLN	0	-0.022	-0.012	35.209	-0.001	-0.001	0.000	0.000	0.000	0.000
439	C	28	SER	0	-0.026	-0.008	36.187	0.003	0.003	0.000	0.000	0.000	0.000
440	C	29	ILE	0	-0.017	-0.014	34.851	-0.006	-0.006	0.000	0.000	0.000	0.000
441	C	30	SER	0	0.042	0.014	32.231	0.004	0.004	0.000	0.000	0.000	0.000
442	C	31	SER	0	0.035	-0.005	34.131	0.005	0.005	0.000	0.000	0.000	0.000
443	C	32	TYR	0	-0.047	-0.017	27.819	0.005	0.005	0.000	0.000	0.000	0.000
444	C	33	LEU	0	-0.001	0.012	34.048	-0.003	-0.003	0.000	0.000	0.000	0.000
445	C	34	ASN	0	-0.030	-0.027	34.026	0.004	0.004	0.000	0.000	0.000	0.000
446	C	35	TRP	0	0.037	0.004	38.295	0.000	0.000	0.000	0.000	0.000	0.000
447	C	36	TYR	0	0.012	-0.012	36.325	0.002	0.002	0.000	0.000	0.000	0.000
448	C	37	GLN	0	0.021	0.019	42.842	0.002	0.002	0.000	0.000	0.000	0.000
449	C	38	GLN	0	0.009	-0.003	45.676	-0.001	-0.001	0.000	0.000	0.000	0.000
450	C	39	LYS	1	0.846	0.904	47.657	0.023	0.023	0.000	0.000	0.000	0.000
451	C	40	PRO	0	0.039	-0.001	50.455	-0.001	-0.001	0.000	0.000	0.000	0.000
452	C	41	GLY	0	0.005	0.009	51.574	0.001	0.001	0.000	0.000	0.000	0.000
453	C	42	LYS	1	0.922	0.978	48.307	0.022	0.022	0.000	0.000	0.000	0.000
454	C	43	ALA	0	0.071	0.036	43.021	-0.001	-0.001	0.000	0.000	0.000	0.000
455	C	44	PRO	0	-0.045	-0.018	41.734	0.002	0.002	0.000	0.000	0.000	0.000
456	C	45	LYS	1	0.863	0.940	42.082	0.026	0.026	0.000	0.000	0.000	0.000
457	C	46	LEU	0	-0.021	0.000	36.554	0.000	0.000	0.000	0.000	0.000	0.000
458	C	47	LEU	0	-0.055	-0.024	40.710	0.003	0.003	0.000	0.000	0.000	0.000
459	C	48	ILE	0	0.020	0.006	39.855	0.002	0.002	0.000	0.000	0.000	0.000
460	C	49	TYR	0	0.062	0.023	33.696	-0.003	-0.003	0.000	0.000	0.000	0.000
461	C	50	ALA	0	0.027	0.005	33.438	0.002	0.002	0.000	0.000	0.000	0.000
462	C	51	ALA	0	0.014	0.011	35.353	0.002	0.002	0.000	0.000	0.000	0.000
463	C	52	SER	0	-0.071	-0.040	38.490	0.003	0.003	0.000	0.000	0.000	0.000
464	C	53	SER	0	-0.013	0.011	36.240	0.003	0.003	0.000	0.000	0.000	0.000
465	C	54	LEU	0	0.010	0.005	38.374	-0.002	-0.002	0.000	0.000	0.000	0.000
466	C	55	GLN	0	-0.021	-0.009	35.926	0.001	0.001	0.000	0.000	0.000	0.000
467	C	56	SER	0	0.005	-0.006	38.020	0.001	0.001	0.000	0.000	0.000	0.000
468	C	57	GLY	0	0.023	0.019	40.118	-0.001	-0.001	0.000	0.000	0.000	0.000
469	C	58	VAL	0	-0.033	-0.019	42.660	-0.001	-0.001	0.000	0.000	0.000	0.000
470	C	59	PRO	0	0.015	0.012	45.232	0.001	0.001	0.000	0.000	0.000	0.000
471	C	60	SER	0	0.039	0.015	47.278	-0.001	-0.001	0.000	0.000	0.000	0.000
472	C	61	ARG	1	0.746	0.851	48.316	0.018	0.018	0.000	0.000	0.000	0.000
473	C	62	PHE	0	-0.051	-0.018	46.345	-0.001	-0.001	0.000	0.000	0.000	0.000
474	C	63	SER	0	0.012	0.003	45.462	0.000	0.000	0.000	0.000	0.000	0.000
475	C	64	GLY	0	0.011	0.007	43.205	-0.001	-0.001	0.000	0.000	0.000	0.000
476	C	65	SER	0	-0.013	-0.014	43.298	0.001	0.001	0.000	0.000	0.000	0.000
477	C	66	GLY	0	0.058	0.020	43.030	-0.001	-0.001	0.000	0.000	0.000	0.000
478	C	67	SER	0	0.016	-0.005	39.249	0.000	0.000	0.000	0.000	0.000	0.000
479	C	68	GLY	0	0.010	0.031	38.577	0.002	0.002	0.000	0.000	0.000	0.000
480	C	69	THR	0	0.019	-0.006	39.410	-0.003	-0.003	0.000	0.000	0.000	0.000
481	C	70	ASP	-1	-0.827	-0.904	42.158	-0.042	-0.042	0.000	0.000	0.000	0.000
482	C	71	PHE	0	-0.004	-0.001	38.546	0.000	0.000	0.000	0.000	0.000	0.000
483	C	72	THR	0	-0.024	-0.018	44.181	0.001	0.001	0.000	0.000	0.000	0.000
484	C	73	LEU	0	0.003	0.029	45.128	0.000	0.000	0.000	0.000	0.000	0.000
485	C	74	THR	0	-0.034	-0.037	47.042	0.001	0.001	0.000	0.000	0.000	0.000
486	C	75	ILE	0	-0.012	0.009	49.363	0.000	0.000	0.000	0.000	0.000	0.000
487	C	76	SER	0	-0.036	-0.033	51.913	0.000	0.000	0.000	0.000	0.000	0.000
488	C	77	SER	0	-0.013	-0.021	54.050	0.001	0.001	0.000	0.000	0.000	0.000
489	C	78	LEU	0	-0.027	0.003	54.658	0.000	0.000	0.000	0.000	0.000	0.000
490	C	79	GLN	0	0.000	-0.011	55.635	0.002	0.002	0.000	0.000	0.000	0.000
491	C	80	PRO	0	0.044	0.011	56.999	-0.001	-0.001	0.000	0.000	0.000	0.000
492	C	81	GLU	-1	-0.812	-0.886	53.387	-0.017	-0.017	0.000	0.000	0.000	0.000
493	C	82	ASP	-1	-0.729	-0.845	52.476	-0.021	-0.021	0.000	0.000	0.000	0.000
494	C	83	PHE	0	-0.038	0.005	53.074	-0.001	-0.001	0.000	0.000	0.000	0.000
495	C	84	ALA	0	-0.018	-0.022	50.830	0.000	0.000	0.000	0.000	0.000	0.000
496	C	85	THR	0	0.004	0.023	49.089	0.001	0.001	0.000	0.000	0.000	0.000
497	C	86	TYR	0	-0.038	-0.036	47.364	0.000	0.000	0.000	0.000	0.000	0.000
498	C	87	TYR	0	0.015	0.014	43.546	0.000	0.000	0.000	0.000	0.000	0.000
499	C	89	GLN	0	0.014	-0.001	34.328	0.003	0.003	0.000	0.000	0.000	0.000
500	C	90	GLN	0	0.033	0.013	34.551	-0.002	-0.002	0.000	0.000	0.000	0.000
501	C	91	SER	0	-0.022	-0.044	31.126	0.000	0.000	0.000	0.000	0.000	0.000
502	C	92	TYR	0	-0.004	-0.001	30.051	-0.004	-0.004	0.000	0.000	0.000	0.000
503	C	93	SER	0	-0.002	-0.019	30.161	-0.012	-0.012	0.000	0.000	0.000	0.000
504	C	94	THR	0	-0.009	0.001	25.414	0.005	0.005	0.000	0.000	0.000	0.000
505	C	95	LEU	0	-0.063	-0.033	24.628	0.002	0.002	0.000	0.000	0.000	0.000
506	C	96	ALA	0	-0.028	-0.012	29.077	0.001	0.001	0.000	0.000	0.000	0.000
507	C	97	LEU	0	-0.006	0.027	30.692	0.004	0.004	0.000	0.000	0.000	0.000
508	C	98	THR	0	-0.017	-0.009	34.139	0.003	0.003	0.000	0.000	0.000	0.000
509	C	99	PHE	0	0.029	-0.005	37.951	0.001	0.001	0.000	0.000	0.000	0.000
510	C	100	GLY	0	0.038	0.017	40.929	-0.001	-0.001	0.000	0.000	0.000	0.000
511	C	101	GLY	0	-0.065	-0.034	44.344	0.001	0.001	0.000	0.000	0.000	0.000
512	C	102	GLY	0	-0.006	-0.012	47.719	0.001	0.001	0.000	0.000	0.000	0.000
513	C	103	THR	0	-0.021	-0.022	48.649	0.000	0.000	0.000	0.000	0.000	0.000
514	C	104	LYS	1	0.784	0.893	51.385	0.024	0.024	0.000	0.000	0.000	0.000
515	C	105	VAL	0	0.033	0.028	52.640	0.000	0.000	0.000	0.000	0.000	0.000
516	C	106	GLU	-1	-0.796	-0.878	55.221	-0.022	-0.022	0.000	0.000	0.000	0.000
517	C	107	ILE	0	0.023	0.011	58.656	0.000	0.000	0.000	0.000	0.000	0.000
518	C	108	LYS	1	0.846	0.922	61.848	0.018	0.018	0.000	0.000	0.000	0.000
519	C	109	ARG	1	0.805	0.905	64.075	0.017	0.017	0.000	0.000	0.000	0.000
520	C	110	THR	0	0.011	0.000	67.594	0.000	0.000	0.000	0.000	0.000	0.000
521	C	111	VAL	0	0.008	0.022	68.927	0.000	0.000	0.000	0.000	0.000	0.000
522	C	112	ALA	0	-0.019	0.000	70.231	0.001	0.001	0.000	0.000	0.000	0.000
523	C	113	ALA	0	0.050	0.019	71.157	-0.001	-0.001	0.000	0.000	0.000	0.000
524	C	114	PRO	0	-0.017	0.000	71.099	0.000	0.000	0.000	0.000	0.000	0.000
525	C	115	SER	0	0.013	0.005	72.968	0.001	0.001	0.000	0.000	0.000	0.000
526	C	116	VAL	0	-0.020	-0.011	73.950	0.000	0.000	0.000	0.000	0.000	0.000
527	C	117	PHE	0	-0.024	-0.017	74.910	0.001	0.001	0.000	0.000	0.000	0.000
528	C	118	ILE	0	-0.017	-0.015	74.970	-0.001	-0.001	0.000	0.000	0.000	0.000
529	C	119	PHE	0	-0.002	0.004	74.498	0.001	0.001	0.000	0.000	0.000	0.000
530	C	120	PRO	0	0.007	0.011	76.052	-0.001	-0.001	0.000	0.000	0.000	0.000
531	C	121	PRO	0	-0.007	0.002	75.444	0.000	0.000	0.000	0.000	0.000	0.000
532	C	122	SER	0	-0.026	-0.033	76.628	0.000	0.000	0.000	0.000	0.000	0.000
533	C	123	ASP	-1	-0.789	-0.904	78.605	-0.014	-0.014	0.000	0.000	0.000	0.000
534	C	124	GLU	-1	-0.764	-0.876	77.729	-0.014	-0.014	0.000	0.000	0.000	0.000
535	C	125	GLN	0	0.001	0.029	72.655	-0.001	-0.001	0.000	0.000	0.000	0.000
536	C	126	LEU	0	0.039	0.031	76.221	0.000	0.000	0.000	0.000	0.000	0.000
537	C	127	LYS	1	0.924	0.965	78.715	0.013	0.013	0.000	0.000	0.000	0.000
538	C	128	SER	0	-0.045	-0.028	73.820	0.000	0.000	0.000	0.000	0.000	0.000
539	C	129	GLY	0	0.027	0.022	74.814	0.000	0.000	0.000	0.000	0.000	0.000
540	C	130	THR	0	-0.040	-0.024	70.050	0.000	0.000	0.000	0.000	0.000	0.000
541	C	131	ALA	0	0.007	-0.005	72.666	0.001	0.001	0.000	0.000	0.000	0.000
542	C	132	SER	0	0.003	-0.015	70.456	-0.001	-0.001	0.000	0.000	0.000	0.000
543	C	133	VAL	0	-0.050	-0.008	72.165	0.001	0.001	0.000	0.000	0.000	0.000
544	C	134	VAL	0	0.009	0.005	70.181	-0.001	-0.001	0.000	0.000	0.000	0.000
545	C	195	CYS	0	-0.081	-0.025	70.966	0.000	0.000	0.000	0.000	0.000	0.000
546	C	136	LEU	0	-0.018	0.005	70.218	-0.001	-0.001	0.000	0.000	0.000	0.000
547	C	137	LEU	0	0.019	0.015	68.773	0.001	0.001	0.000	0.000	0.000	0.000
548	C	138	ASN	0	0.013	-0.021	69.463	-0.001	-0.001	0.000	0.000	0.000	0.000
549	C	139	ASN	0	0.007	-0.009	69.539	0.000	0.000	0.000	0.000	0.000	0.000
550	C	140	PHE	0	-0.012	0.009	65.871	0.000	0.000	0.000	0.000	0.000	0.000
551	C	141	TYR	0	-0.023	-0.051	62.823	0.000	0.000	0.000	0.000	0.000	0.000
552	C	142	PRO	0	0.040	0.025	62.929	0.001	0.001	0.000	0.000	0.000	0.000
553	C	143	ARG	1	0.882	0.912	56.973	0.026	0.026	0.000	0.000	0.000	0.000
554	C	144	GLU	-1	-0.883	-0.950	61.170	-0.025	-0.025	0.000	0.000	0.000	0.000
555	C	145	ALA	0	-0.039	-0.014	63.701	0.001	0.001	0.000	0.000	0.000	0.000
556	C	146	LYS	1	0.830	0.910	65.728	0.023	0.023	0.000	0.000	0.000	0.000
557	C	147	VAL	0	0.062	0.030	66.969	0.001	0.001	0.000	0.000	0.000	0.000
558	C	148	GLN	0	-0.047	-0.028	68.144	-0.002	-0.002	0.000	0.000	0.000	0.000
559	C	149	TRP	0	0.020	0.007	68.801	0.001	0.001	0.000	0.000	0.000	0.000
560	C	150	LYS	1	0.844	0.913	72.133	0.019	0.019	0.000	0.000	0.000	0.000
561	C	151	VAL	0	-0.008	-0.009	74.802	0.000	0.000	0.000	0.000	0.000	0.000
562	C	152	ASP	-1	-0.781	-0.889	77.391	-0.017	-0.017	0.000	0.000	0.000	0.000
563	C	153	ASN	0	-0.045	-0.026	78.861	0.000	0.000	0.000	0.000	0.000	0.000
564	C	154	ALA	0	0.031	0.039	75.616	0.000	0.000	0.000	0.000	0.000	0.000
565	C	155	LEU	0	0.002	-0.011	71.475	0.000	0.000	0.000	0.000	0.000	0.000
566	C	156	GLN	0	-0.032	-0.020	70.500	0.000	0.000	0.000	0.000	0.000	0.000
567	C	157	SER	0	0.010	-0.008	65.033	0.000	0.000	0.000	0.000	0.000	0.000
568	C	158	GLY	0	0.024	0.024	63.290	0.000	0.000	0.000	0.000	0.000	0.000
569	C	159	ASN	0	-0.007	-0.007	64.261	0.000	0.000	0.000	0.000	0.000	0.000
570	C	160	SER	0	0.043	0.022	65.640	0.001	0.001	0.000	0.000	0.000	0.000
571	C	161	GLN	0	-0.064	-0.033	59.914	0.000	0.000	0.000	0.000	0.000	0.000
572	C	162	GLU	-1	-0.820	-0.889	61.986	-0.022	-0.022	0.000	0.000	0.000	0.000
573	C	163	SER	0	-0.034	-0.028	61.038	-0.001	-0.001	0.000	0.000	0.000	0.000
574	C	164	VAL	0	0.008	-0.005	60.456	0.001	0.001	0.000	0.000	0.000	0.000
575	C	165	THR	0	0.009	0.019	60.494	0.000	0.000	0.000	0.000	0.000	0.000
576	C	166	GLU	-1	-0.859	-0.932	56.785	-0.025	-0.025	0.000	0.000	0.000	0.000
577	C	167	GLN	0	-0.027	-0.006	59.732	0.000	0.000	0.000	0.000	0.000	0.000
578	C	168	ASP	-1	-0.763	-0.862	61.724	-0.016	-0.016	0.000	0.000	0.000	0.000
579	C	169	SER	0	-0.015	-0.021	62.997	0.000	0.000	0.000	0.000	0.000	0.000
580	C	170	LYS	1	0.819	0.903	64.381	0.016	0.016	0.000	0.000	0.000	0.000
581	C	171	ASP	-1	-0.750	-0.835	68.100	-0.015	-0.015	0.000	0.000	0.000	0.000
582	C	172	SER	0	-0.026	-0.004	64.240	0.000	0.000	0.000	0.000	0.000	0.000
583	C	173	THR	0	-0.074	-0.051	65.290	-0.001	-0.001	0.000	0.000	0.000	0.000
584	C	174	TYR	0	-0.026	-0.018	60.181	-0.001	-0.001	0.000	0.000	0.000	0.000
585	C	175	SER	0	0.055	0.032	65.223	0.001	0.001	0.000	0.000	0.000	0.000
586	C	176	LEU	0	-0.029	0.001	64.229	-0.001	-0.001	0.000	0.000	0.000	0.000
587	C	177	SER	0	-0.003	-0.005	65.633	0.001	0.001	0.000	0.000	0.000	0.000
588	C	178	SER	0	-0.023	-0.037	65.737	-0.001	-0.001	0.000	0.000	0.000	0.000
589	C	179	THR	0	0.011	-0.012	66.192	0.001	0.001	0.000	0.000	0.000	0.000
590	C	180	LEU	0	-0.005	0.006	67.070	-0.001	-0.001	0.000	0.000	0.000	0.000
591	C	181	THR	0	-0.031	-0.021	67.260	0.001	0.001	0.000	0.000	0.000	0.000
592	C	182	LEU	0	-0.038	-0.009	68.869	-0.001	-0.001	0.000	0.000	0.000	0.000
593	C	183	SER	0	0.003	-0.030	71.160	0.001	0.001	0.000	0.000	0.000	0.000
594	C	184	LYS	1	0.919	0.952	73.315	0.015	0.015	0.000	0.000	0.000	0.000
595	C	185	ALA	0	0.031	0.021	76.338	0.000	0.000	0.000	0.000	0.000	0.000
596	C	186	ASP	-1	-0.826	-0.886	73.059	-0.020	-0.020	0.000	0.000	0.000	0.000
597	C	187	TYR	0	-0.005	-0.002	76.209	0.000	0.000	0.000	0.000	0.000	0.000
598	C	188	GLU	-1	-0.784	-0.926	77.906	-0.015	-0.015	0.000	0.000	0.000	0.000
599	C	189	LYS	1	0.854	0.952	78.749	0.018	0.018	0.000	0.000	0.000	0.000
600	C	190	HIS	1	0.874	0.938	76.082	0.018	0.018	0.000	0.000	0.000	0.000
601	C	191	LYS	1	0.847	0.917	81.225	0.014	0.014	0.000	0.000	0.000	0.000
602	C	192	VAL	0	0.018	0.010	81.365	0.000	0.000	0.000	0.000	0.000	0.000
603	C	193	TYR	0	-0.010	-0.007	75.986	-0.001	-0.001	0.000	0.000	0.000	0.000
604	C	194	ALA	0	0.009	-0.013	77.221	0.001	0.001	0.000	0.000	0.000	0.000
605	C	196	GLU	-1	-0.829	-0.894	73.819	-0.019	-0.019	0.000	0.000	0.000	0.000
606	C	197	VAL	0	0.030	-0.003	71.199	-0.001	-0.001	0.000	0.000	0.000	0.000
607	C	198	THR	0	-0.030	-0.023	70.623	0.000	0.000	0.000	0.000	0.000	0.000
608	C	199	HIS	0	0.025	0.004	67.368	0.000	0.000	0.000	0.000	0.000	0.000
609	C	200	GLN	0	0.046	0.022	66.496	0.000	0.000	0.000	0.000	0.000	0.000
610	C	201	GLY	0	0.011	-0.004	70.054	0.000	0.000	0.000	0.000	0.000	0.000
611	C	202	LEU	0	-0.074	-0.032	72.884	0.001	0.001	0.000	0.000	0.000	0.000
612	C	203	SER	0	0.026	0.012	75.093	0.000	0.000	0.000	0.000	0.000	0.000
613	C	204	SER	0	-0.026	-0.011	77.451	0.000	0.000	0.000	0.000	0.000	0.000
614	C	205	PRO	0	-0.008	-0.001	74.890	0.000	0.000	0.000	0.000	0.000	0.000
615	C	206	VAL	0	0.025	0.026	75.897	0.001	0.001	0.000	0.000	0.000	0.000
616	C	207	THR	0	0.011	-0.012	76.393	-0.001	-0.001	0.000	0.000	0.000	0.000
617	C	208	LYS	1	0.884	0.964	77.585	0.015	0.015	0.000	0.000	0.000	0.000
618	C	209	SER	0	0.031	-0.001	78.236	0.000	0.000	0.000	0.000	0.000	0.000
619	C	210	PHE	0	-0.023	-0.006	77.913	0.000	0.000	0.000	0.000	0.000	0.000
620	C	211	ASN	0	0.013	0.001	82.448	-0.001	-0.001	0.000	0.000	0.000	0.000
621	C	212	ARG	1	0.775	0.874	81.014	0.016	0.016	0.000	0.000	0.000	0.000
622	C	213	GLY	0	0.003	-0.003	83.846	0.000	0.000	0.000	0.000	0.000	0.000
623	C	214	GLU	-1	-0.828	-0.874	86.817	-0.013	-0.013	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:333:THR )