FMO DATABASE

FMODB ID: 9Y3N2

Calculation Name: 6XCM-CHL-EM212

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 6XCM

Chain ID: CHL

ChEMBL ID:

UniProt ID: P0DTC2

Base Structure: ElectronMicroscopy

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	419
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7131696.924516
FMO2-HF: Nuclear repulsion	6967636.624651
FMO2-HF: Total energy	-164060.299865
FMO2-MP2: Total energy	-164536.12858

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Antigen and antibody binding energy (frag 1-191,418-419 : frag 192-417)

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.
-524.4114	-483.0962	212.1311	-103.1995	-150.2468	-0.1623

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

Summations of interaction energy for fragment #1(C: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.
-1.486	0.889	0.026	-1.052	-1.349	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.002

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	C	335	LEU	0	0.013	0.018	3.521	-2.018	-0.048	0.012	-0.936	-1.046	0.003
4	C	361	CYS	0	0.006	0.031	4.962	0.809	0.865	-0.002	-0.005	-0.049	0.000
5	C	337	PRO	0	0.044	0.028	8.743	0.159	0.159	0.000	0.000	0.000	0.000
6	C	338	PHE	0	0.014	-0.025	11.027	0.102	0.102	0.000	0.000	0.000	0.000
7	C	339	GLY	0	0.007	-0.002	12.321	0.070	0.070	0.000	0.000	0.000	0.000
8	C	340	GLU	-1	-0.876	-0.932	14.079	-0.101	-0.101	0.000	0.000	0.000	0.000
9	C	341	VAL	0	-0.048	-0.022	16.004	0.027	0.027	0.000	0.000	0.000	0.000
10	C	342	PHE	0	0.005	-0.007	16.345	0.022	0.022	0.000	0.000	0.000	0.000
11	C	343	ASN	0	-0.306	-0.254	17.401	0.004	0.004	0.000	0.000	0.000	0.000
12	C	344	ALA	0	0.016	0.030	19.213	0.021	0.021	0.000	0.000	0.000	0.000
13	C	345	THR	0	0.011	-0.002	21.059	0.007	0.007	0.000	0.000	0.000	0.000
14	C	346	ARG	1	0.930	0.960	24.067	0.052	0.052	0.000	0.000	0.000	0.000
15	C	347	PHE	0	0.052	0.029	22.672	-0.008	-0.008	0.000	0.000	0.000	0.000
16	C	348	ALA	0	-0.020	-0.002	26.507	0.010	0.010	0.000	0.000	0.000	0.000
17	C	349	SER	0	-0.032	-0.035	28.703	-0.003	-0.003	0.000	0.000	0.000	0.000
18	C	350	VAL	0	0.011	0.016	31.888	-0.003	-0.003	0.000	0.000	0.000	0.000
19	C	351	TYR	0	0.017	-0.001	32.893	-0.003	-0.003	0.000	0.000	0.000	0.000
20	C	352	ALA	0	-0.027	-0.004	32.428	0.001	0.001	0.000	0.000	0.000	0.000
21	C	353	TRP	0	-0.051	0.011	27.282	-0.008	-0.008	0.000	0.000	0.000	0.000
22	C	354	ASN	0	0.012	0.010	23.894	0.002	0.002	0.000	0.000	0.000	0.000
23	C	355	ARG	1	0.830	0.883	23.799	0.165	0.165	0.000	0.000	0.000	0.000
24	C	356	LYS	1	0.879	0.943	17.446	0.207	0.207	0.000	0.000	0.000	0.000
25	C	357	ARG	1	0.877	0.934	19.014	0.200	0.200	0.000	0.000	0.000	0.000
26	C	358	ILE	0	-0.015	-0.006	13.291	0.007	0.007	0.000	0.000	0.000	0.000
27	C	359	SER	0	-0.018	-0.027	14.262	0.030	0.030	0.000	0.000	0.000	0.000
28	C	360	ASN	0	-0.019	-0.018	10.801	0.017	0.017	0.000	0.000	0.000	0.000
29	C	362	VAL	0	0.031	0.032	3.097	-0.157	0.192	0.016	-0.111	-0.254	0.000
30	C	363	ALA	0	-0.007	-0.019	6.592	0.026	0.026	0.000	0.000	0.000	0.000
31	C	364	ASP	-1	-0.837	-0.935	7.782	-0.768	-0.768	0.000	0.000	0.000	0.000
32	C	365	TYR	0	0.032	0.003	9.627	0.184	0.184	0.000	0.000	0.000	0.000
33	C	366	SER	0	0.002	-0.001	13.021	0.060	0.060	0.000	0.000	0.000	0.000
34	C	367	VAL	0	0.007	0.014	10.298	0.076	0.076	0.000	0.000	0.000	0.000
35	C	368	LEU	0	-0.011	0.002	13.386	0.048	0.048	0.000	0.000	0.000	0.000
36	C	369	TYR	0	-0.036	-0.011	15.915	0.042	0.042	0.000	0.000	0.000	0.000
37	C	370	ASN	0	-0.069	-0.047	16.895	0.008	0.008	0.000	0.000	0.000	0.000
38	C	371	SER	0	0.042	0.044	17.916	0.027	0.027	0.000	0.000	0.000	0.000
39	C	372	ALA	0	-0.035	-0.028	19.407	0.017	0.017	0.000	0.000	0.000	0.000
40	C	373	SER	0	-0.004	-0.005	20.583	0.006	0.006	0.000	0.000	0.000	0.000
41	C	374	PHE	0	-0.021	-0.019	18.812	0.003	0.003	0.000	0.000	0.000	0.000
42	C	375	SER	0	-0.059	-0.057	24.512	0.009	0.009	0.000	0.000	0.000	0.000
43	C	376	THR	0	-0.002	-0.025	26.449	0.007	0.007	0.000	0.000	0.000	0.000
44	C	377	PHE	0	0.032	0.016	17.776	-0.004	-0.004	0.000	0.000	0.000	0.000
45	C	378	LYS	1	0.941	0.978	23.896	0.105	0.105	0.000	0.000	0.000	0.000
46	C	432	CYS	0	-0.111	-0.014	20.878	-0.001	-0.001	0.000	0.000	0.000	0.000
47	C	380	TYR	0	0.024	0.001	24.511	0.021	0.021	0.000	0.000	0.000	0.000
48	C	381	GLY	0	0.072	0.037	25.249	-0.014	-0.014	0.000	0.000	0.000	0.000
49	C	382	VAL	0	-0.032	-0.014	20.837	-0.005	-0.005	0.000	0.000	0.000	0.000
50	C	383	SER	0	-0.034	-0.036	21.136	0.016	0.016	0.000	0.000	0.000	0.000
51	C	384	PRO	0	0.042	0.004	20.751	-0.019	-0.019	0.000	0.000	0.000	0.000
52	C	385	THR	0	0.017	0.010	18.107	-0.028	-0.028	0.000	0.000	0.000	0.000
53	C	386	LYS	1	0.912	0.973	17.723	0.261	0.261	0.000	0.000	0.000	0.000
54	C	387	LEU	0	0.025	0.009	15.839	0.011	0.011	0.000	0.000	0.000	0.000
55	C	388	ASN	0	0.000	-0.027	11.179	-0.101	-0.101	0.000	0.000	0.000	0.000
56	C	389	ASP	-1	-0.856	-0.929	12.043	-0.491	-0.491	0.000	0.000	0.000	0.000
57	C	390	LEU	0	-0.058	-0.018	14.516	0.055	0.055	0.000	0.000	0.000	0.000
58	C	525	CYS	0	0.004	0.014	9.650	0.093	0.093	0.000	0.000	0.000	0.000
59	C	392	PHE	0	0.020	0.007	14.861	0.082	0.082	0.000	0.000	0.000	0.000
60	C	393	THR	0	-0.028	-0.035	15.552	-0.044	-0.044	0.000	0.000	0.000	0.000
61	C	394	ASN	0	-0.048	-0.046	16.372	-0.006	-0.006	0.000	0.000	0.000	0.000
62	C	395	VAL	0	0.029	0.021	15.309	0.009	0.009	0.000	0.000	0.000	0.000
63	C	396	TYR	0	-0.094	-0.067	17.898	0.012	0.012	0.000	0.000	0.000	0.000
64	C	397	ALA	0	0.019	0.004	18.139	-0.003	-0.003	0.000	0.000	0.000	0.000
65	C	398	ASP	-1	-0.733	-0.818	20.272	-0.160	-0.160	0.000	0.000	0.000	0.000
66	C	399	SER	0	0.002	-0.013	22.504	0.000	0.000	0.000	0.000	0.000	0.000
67	C	400	PHE	0	-0.037	-0.015	24.462	0.013	0.013	0.000	0.000	0.000	0.000
68	C	401	VAL	0	0.006	0.005	27.741	-0.004	-0.004	0.000	0.000	0.000	0.000
69	C	402	ILE	0	-0.008	0.011	30.345	0.003	0.003	0.000	0.000	0.000	0.000
70	C	403	ARG	1	0.823	0.903	33.294	0.057	0.057	0.000	0.000	0.000	0.000
71	C	404	GLY	0	0.058	0.029	34.351	-0.005	-0.005	0.000	0.000	0.000	0.000
72	C	405	ASP	-1	-0.844	-0.918	35.205	-0.060	-0.060	0.000	0.000	0.000	0.000
73	C	406	GLU	-1	-0.810	-0.881	35.252	-0.067	-0.067	0.000	0.000	0.000	0.000
74	C	407	VAL	0	0.018	0.010	30.097	-0.006	-0.006	0.000	0.000	0.000	0.000
75	C	408	ARG	1	0.819	0.903	32.362	0.060	0.060	0.000	0.000	0.000	0.000
76	C	409	GLN	0	-0.002	0.000	34.983	0.000	0.000	0.000	0.000	0.000	0.000
77	C	410	ILE	0	-0.013	0.004	29.155	-0.002	-0.002	0.000	0.000	0.000	0.000
78	C	411	ALA	0	0.002	-0.012	31.126	-0.006	-0.006	0.000	0.000	0.000	0.000
79	C	412	PRO	0	0.019	0.014	30.422	0.003	0.003	0.000	0.000	0.000	0.000
80	C	413	GLY	0	0.072	0.038	32.564	0.005	0.005	0.000	0.000	0.000	0.000
81	C	414	GLN	0	-0.108	-0.042	35.525	0.010	0.010	0.000	0.000	0.000	0.000
82	C	415	THR	0	0.017	0.018	37.401	0.001	0.001	0.000	0.000	0.000	0.000
83	C	416	GLY	0	0.003	-0.005	39.767	0.002	0.002	0.000	0.000	0.000	0.000
84	C	417	LYS	1	0.886	0.954	39.187	0.047	0.047	0.000	0.000	0.000	0.000
85	C	418	ILE	0	0.010	0.001	34.014	0.000	0.000	0.000	0.000	0.000	0.000
86	C	419	ALA	0	0.019	0.016	35.219	-0.004	-0.004	0.000	0.000	0.000	0.000
87	C	420	ASP	-1	-0.817	-0.905	36.226	-0.070	-0.070	0.000	0.000	0.000	0.000
88	C	421	TYR	0	-0.016	-0.034	39.065	0.001	0.001	0.000	0.000	0.000	0.000
89	C	422	ASN	0	-0.060	-0.014	34.826	0.003	0.003	0.000	0.000	0.000	0.000
90	C	423	TYR	0	0.006	-0.030	26.307	-0.002	-0.002	0.000	0.000	0.000	0.000
91	C	424	LYS	1	0.898	0.983	33.019	0.085	0.085	0.000	0.000	0.000	0.000
92	C	425	LEU	0	-0.011	-0.005	28.120	-0.006	-0.006	0.000	0.000	0.000	0.000
93	C	426	PRO	0	-0.005	-0.001	29.458	0.009	0.009	0.000	0.000	0.000	0.000
94	C	427	ASP	-1	-0.881	-0.958	31.598	-0.102	-0.102	0.000	0.000	0.000	0.000
95	C	428	ASP	-1	-0.926	-0.959	30.516	-0.135	-0.135	0.000	0.000	0.000	0.000
96	C	429	PHE	0	-0.048	-0.025	24.312	-0.014	-0.014	0.000	0.000	0.000	0.000
97	C	430	THR	0	-0.001	0.008	22.771	0.000	0.000	0.000	0.000	0.000	0.000
98	C	431	GLY	0	0.020	-0.004	21.551	-0.020	-0.020	0.000	0.000	0.000	0.000
99	C	433	VAL	0	0.037	0.016	22.577	-0.008	-0.008	0.000	0.000	0.000	0.000
100	C	434	ILE	0	-0.035	-0.003	19.292	0.006	0.006	0.000	0.000	0.000	0.000
101	C	435	ALA	0	0.047	0.029	23.584	0.003	0.003	0.000	0.000	0.000	0.000
102	C	436	TRP	0	-0.007	0.016	21.859	-0.003	-0.003	0.000	0.000	0.000	0.000
103	C	437	ASN	0	-0.006	0.003	27.192	0.005	0.005	0.000	0.000	0.000	0.000
104	C	438	SER	0	0.078	0.022	28.478	-0.003	-0.003	0.000	0.000	0.000	0.000
105	C	439	ASN	0	0.009	0.009	29.831	0.004	0.004	0.000	0.000	0.000	0.000
106	C	440	ASN	0	-0.018	-0.017	30.315	0.001	0.001	0.000	0.000	0.000	0.000
107	C	441	LEU	0	-0.027	-0.008	25.774	0.004	0.004	0.000	0.000	0.000	0.000
108	C	442	ASP	-1	-0.810	-0.873	29.332	-0.060	-0.060	0.000	0.000	0.000	0.000
109	C	443	SER	0	-0.022	-0.022	31.511	0.001	0.001	0.000	0.000	0.000	0.000
110	C	444	LYS	1	0.892	0.949	35.051	0.027	0.027	0.000	0.000	0.000	0.000
111	C	445	VAL	0	0.058	0.021	37.330	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	446	GLY	0	0.045	0.033	41.030	0.001	0.001	0.000	0.000	0.000	0.000
113	C	447	GLY	0	0.016	0.029	40.535	0.000	0.000	0.000	0.000	0.000	0.000
114	C	448	ASN	0	-0.078	-0.046	33.630	0.005	0.005	0.000	0.000	0.000	0.000
115	C	449	TYR	0	0.008	-0.011	37.861	-0.004	-0.004	0.000	0.000	0.000	0.000
116	C	450	ASN	0	0.004	0.017	32.785	0.002	0.002	0.000	0.000	0.000	0.000
117	C	451	TYR	0	-0.044	-0.033	30.626	-0.005	-0.005	0.000	0.000	0.000	0.000
118	C	452	LEU	0	0.030	0.009	35.770	0.003	0.003	0.000	0.000	0.000	0.000
119	C	453	TYR	0	0.010	0.005	36.458	-0.005	-0.005	0.000	0.000	0.000	0.000
120	C	454	ARG	1	0.777	0.842	38.196	0.062	0.062	0.000	0.000	0.000	0.000
121	C	455	LEU	0	-0.040	-0.018	40.135	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	456	PHE	0	0.000	-0.006	43.419	0.000	0.000	0.000	0.000	0.000	0.000
123	C	457	ARG	1	0.867	0.924	43.186	0.047	0.047	0.000	0.000	0.000	0.000
124	C	458	LYS	1	0.890	0.947	45.538	0.042	0.042	0.000	0.000	0.000	0.000
125	C	459	SER	0	0.013	0.007	43.677	0.002	0.002	0.000	0.000	0.000	0.000
126	C	460	ASN	0	0.002	-0.008	40.438	0.002	0.002	0.000	0.000	0.000	0.000
127	C	461	LEU	0	-0.034	-0.003	36.065	0.002	0.002	0.000	0.000	0.000	0.000
128	C	462	LYS	1	0.885	0.941	36.128	0.071	0.071	0.000	0.000	0.000	0.000
129	C	463	PRO	0	0.038	-0.002	32.502	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	464	PHE	0	-0.012	-0.005	26.273	-0.005	-0.005	0.000	0.000	0.000	0.000
131	C	465	GLU	-1	-0.828	-0.904	31.001	-0.077	-0.077	0.000	0.000	0.000	0.000
132	C	466	ARG	1	0.860	0.903	29.865	0.093	0.093	0.000	0.000	0.000	0.000
133	C	467	ASP	-1	-0.811	-0.893	33.485	-0.055	-0.055	0.000	0.000	0.000	0.000
134	C	468	ILE	0	0.001	-0.005	33.747	0.001	0.001	0.000	0.000	0.000	0.000
135	C	469	SER	0	-0.002	0.017	37.066	0.004	0.004	0.000	0.000	0.000	0.000
136	C	470	THR	0	0.002	-0.006	40.722	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	471	GLU	-1	-0.888	-0.925	42.958	-0.040	-0.040	0.000	0.000	0.000	0.000
138	C	472	ILE	0	-0.003	-0.007	46.211	-0.001	-0.001	0.000	0.000	0.000	0.000
139	C	473	TYR	0	-0.068	-0.040	48.465	-0.001	-0.001	0.000	0.000	0.000	0.000
140	C	474	GLN	0	0.035	0.006	49.699	0.001	0.001	0.000	0.000	0.000	0.000
141	C	475	ALA	0	0.041	0.023	52.752	-0.002	-0.002	0.000	0.000	0.000	0.000
142	C	476	GLY	0	-0.003	-0.007	55.403	0.001	0.001	0.000	0.000	0.000	0.000
143	C	477	SER	0	-0.041	-0.035	59.171	0.000	0.000	0.000	0.000	0.000	0.000
144	C	478	THR	0	-0.003	0.008	59.111	0.001	0.001	0.000	0.000	0.000	0.000
145	C	479	PRO	0	0.002	0.016	55.675	-0.001	-0.001	0.000	0.000	0.000	0.000
146	C	488	CYS	0	-0.040	-0.002	53.492	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	481	ASN	0	-0.028	-0.026	55.011	0.000	0.000	0.000	0.000	0.000	0.000
148	C	482	GLY	0	0.029	0.016	52.538	0.001	0.001	0.000	0.000	0.000	0.000
149	C	483	VAL	0	-0.016	0.003	53.578	0.000	0.000	0.000	0.000	0.000	0.000
150	C	484	GLU	-1	-0.896	-0.966	50.302	-0.030	-0.030	0.000	0.000	0.000	0.000
151	C	485	GLY	0	0.059	0.040	54.752	0.001	0.001	0.000	0.000	0.000	0.000
152	C	486	PHE	0	0.062	0.012	56.817	-0.001	-0.001	0.000	0.000	0.000	0.000
153	C	487	ASN	0	-0.044	-0.041	55.967	0.000	0.000	0.000	0.000	0.000	0.000
154	C	489	TYR	0	0.038	0.020	49.643	0.001	0.001	0.000	0.000	0.000	0.000
155	C	490	PHE	0	0.044	0.032	42.911	-0.002	-0.002	0.000	0.000	0.000	0.000
156	C	491	PRO	0	-0.033	-0.010	43.203	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	492	LEU	0	-0.049	-0.013	39.311	-0.004	-0.004	0.000	0.000	0.000	0.000
158	C	493	GLN	0	0.049	0.033	41.632	0.004	0.004	0.000	0.000	0.000	0.000
159	C	494	SER	0	-0.029	-0.019	40.381	-0.003	-0.003	0.000	0.000	0.000	0.000
160	C	495	TYR	0	-0.051	-0.059	36.267	0.000	0.000	0.000	0.000	0.000	0.000
161	C	496	GLY	0	0.007	-0.001	39.731	0.002	0.002	0.000	0.000	0.000	0.000
162	C	497	PHE	0	-0.033	-0.023	34.493	0.002	0.002	0.000	0.000	0.000	0.000
163	C	498	GLN	0	0.008	0.002	38.526	0.003	0.003	0.000	0.000	0.000	0.000
164	C	499	PRO	0	-0.006	-0.005	37.870	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	500	THR	0	-0.012	-0.012	39.034	0.000	0.000	0.000	0.000	0.000	0.000
166	C	501	ASN	0	-0.004	0.030	40.066	0.003	0.003	0.000	0.000	0.000	0.000
167	C	502	GLY	0	0.082	0.044	40.286	-0.001	-0.001	0.000	0.000	0.000	0.000
168	C	503	VAL	0	0.022	-0.003	36.081	-0.002	-0.002	0.000	0.000	0.000	0.000
169	C	504	GLY	0	0.056	0.023	37.367	-0.004	-0.004	0.000	0.000	0.000	0.000
170	C	505	TYR	0	-0.058	-0.054	39.292	-0.002	-0.002	0.000	0.000	0.000	0.000
171	C	506	GLN	0	-0.035	0.004	35.204	-0.001	-0.001	0.000	0.000	0.000	0.000
172	C	507	PRO	0	-0.011	0.006	32.041	-0.004	-0.004	0.000	0.000	0.000	0.000
173	C	508	TYR	0	0.006	-0.017	30.042	0.003	0.003	0.000	0.000	0.000	0.000
174	C	509	ARG	1	0.816	0.915	24.329	0.081	0.081	0.000	0.000	0.000	0.000
175	C	510	VAL	0	-0.022	-0.017	26.033	-0.004	-0.004	0.000	0.000	0.000	0.000
176	C	511	VAL	0	0.017	0.006	19.921	0.001	0.001	0.000	0.000	0.000	0.000
177	C	512	VAL	0	-0.040	-0.011	23.046	-0.004	-0.004	0.000	0.000	0.000	0.000
178	C	513	LEU	0	-0.003	0.009	16.849	-0.010	-0.010	0.000	0.000	0.000	0.000
179	C	514	SER	0	0.012	0.004	20.849	0.020	0.020	0.000	0.000	0.000	0.000
180	C	515	PHE	0	-0.008	-0.017	17.228	-0.029	-0.029	0.000	0.000	0.000	0.000
181	C	516	GLU	-1	-0.745	-0.823	19.958	-0.187	-0.187	0.000	0.000	0.000	0.000
182	C	517	LEU	0	0.007	0.007	19.669	-0.039	-0.039	0.000	0.000	0.000	0.000
183	C	518	LEU	0	0.013	0.012	22.076	0.026	0.026	0.000	0.000	0.000	0.000
184	C	519	HIS	0	0.015	0.008	23.502	-0.015	-0.015	0.000	0.000	0.000	0.000
185	C	520	ALA	0	-0.014	-0.010	21.143	0.015	0.015	0.000	0.000	0.000	0.000
186	C	521	PRO	0	0.009	0.005	17.185	-0.013	-0.013	0.000	0.000	0.000	0.000
187	C	522	ALA	0	0.012	0.009	15.328	0.002	0.002	0.000	0.000	0.000	0.000
188	C	523	THR	0	-0.052	-0.016	13.087	-0.035	-0.035	0.000	0.000	0.000	0.000
189	C	524	VAL	0	-0.015	-0.002	10.885	-0.110	-0.110	0.000	0.000	0.000	0.000
190	C	526	GLY	0	0.062	0.043	8.993	-0.241	-0.241	0.000	0.000	0.000	0.000
191	C	527	PRO	0	-0.057	-0.017	5.364	0.060	0.060	0.000	0.000	0.000	0.000
192	H	2	VAL	0	-0.025	-0.021	62.523	0.000	0.000	0.000	0.000	0.000	0.000
193	H	3	GLN	0	0.048	0.019	64.939	0.000	0.000	0.000	0.000	0.000	0.000
194	H	4	LEU	0	-0.016	0.009	61.876	-0.001	-0.001	0.000	0.000	0.000	0.000
195	H	5	VAL	0	0.006	0.003	66.196	0.001	0.001	0.000	0.000	0.000	0.000
196	H	6	GLU	-1	-0.752	-0.900	65.521	-0.025	-0.025	0.000	0.000	0.000	0.000
197	H	7	SER	0	0.013	0.007	67.998	0.001	0.001	0.000	0.000	0.000	0.000
198	H	8	GLY	0	0.034	0.007	68.193	-0.001	-0.001	0.000	0.000	0.000	0.000
199	H	9	GLY	0	0.021	0.014	69.471	-0.001	-0.001	0.000	0.000	0.000	0.000
200	H	10	GLY	0	0.011	-0.003	70.627	0.000	0.000	0.000	0.000	0.000	0.000
201	H	11	LEU	0	-0.005	0.012	72.467	0.000	0.000	0.000	0.000	0.000	0.000
202	H	12	ILE	0	-0.031	-0.011	68.671	0.000	0.000	0.000	0.000	0.000	0.000
203	H	13	GLN	0	0.071	0.044	71.011	0.000	0.000	0.000	0.000	0.000	0.000
204	H	14	PRO	0	-0.024	-0.031	67.728	-0.001	-0.001	0.000	0.000	0.000	0.000
205	H	15	GLY	0	-0.002	0.000	66.286	0.000	0.000	0.000	0.000	0.000	0.000
206	H	16	GLY	0	-0.014	0.008	66.838	0.000	0.000	0.000	0.000	0.000	0.000
207	H	17	SER	0	-0.047	-0.056	63.340	-0.001	-0.001	0.000	0.000	0.000	0.000
208	H	18	LEU	0	0.003	0.018	65.594	0.001	0.001	0.000	0.000	0.000	0.000
209	H	19	ARG	1	0.920	0.967	63.441	0.029	0.029	0.000	0.000	0.000	0.000
210	H	20	LEU	0	-0.016	0.011	63.723	0.001	0.001	0.000	0.000	0.000	0.000
211	H	21	SER	0	-0.024	-0.038	64.325	-0.001	-0.001	0.000	0.000	0.000	0.000
212	H	22	CYS	0	-0.024	0.010	62.912	0.001	0.001	0.000	0.000	0.000	0.000
213	H	23	ALA	0	0.005	0.006	63.634	-0.001	-0.001	0.000	0.000	0.000	0.000
214	H	24	ALA	0	0.003	-0.005	60.940	0.000	0.000	0.000	0.000	0.000	0.000
215	H	25	SER	0	0.003	-0.005	62.756	0.000	0.000	0.000	0.000	0.000	0.000
216	H	26	GLY	0	0.006	-0.006	64.383	0.000	0.000	0.000	0.000	0.000	0.000
217	H	27	PHE	0	-0.044	-0.027	55.186	0.000	0.000	0.000	0.000	0.000	0.000
218	H	28	THR	0	0.000	0.015	55.750	0.000	0.000	0.000	0.000	0.000	0.000
219	H	29	VAL	0	0.070	0.032	56.083	-0.001	-0.001	0.000	0.000	0.000	0.000
220	H	30	SER	0	-0.021	-0.018	53.684	-0.002	-0.002	0.000	0.000	0.000	0.000
221	H	31	SER	0	-0.015	-0.018	50.488	0.001	0.001	0.000	0.000	0.000	0.000
222	H	32	ASN	0	-0.054	-0.012	51.516	0.000	0.000	0.000	0.000	0.000	0.000
223	H	33	TYR	0	0.048	0.038	45.379	-0.001	-0.001	0.000	0.000	0.000	0.000
224	H	34	MET	0	-0.048	-0.019	52.142	0.002	0.002	0.000	0.000	0.000	0.000
225	H	35	SER	0	0.027	0.024	53.903	-0.002	-0.002	0.000	0.000	0.000	0.000
226	H	36	TRP	0	0.021	-0.004	55.743	0.002	0.002	0.000	0.000	0.000	0.000
227	H	37	VAL	0	-0.015	-0.010	57.642	-0.001	-0.001	0.000	0.000	0.000	0.000
228	H	38	ARG	1	0.784	0.870	60.005	0.029	0.029	0.000	0.000	0.000	0.000
229	H	39	GLN	0	-0.008	-0.012	62.490	0.000	0.000	0.000	0.000	0.000	0.000
230	H	40	ALA	0	0.045	0.026	65.095	0.001	0.001	0.000	0.000	0.000	0.000
231	H	41	PRO	0	-0.002	-0.025	67.033	0.000	0.000	0.000	0.000	0.000	0.000
232	H	42	GLY	0	0.016	0.024	70.156	0.000	0.000	0.000	0.000	0.000	0.000
233	H	43	LYS	1	0.825	0.925	60.577	0.025	0.025	0.000	0.000	0.000	0.000
234	H	44	GLY	0	0.039	0.001	62.698	0.000	0.000	0.000	0.000	0.000	0.000
235	H	45	LEU	0	-0.073	-0.025	59.990	0.000	0.000	0.000	0.000	0.000	0.000
236	H	46	GLU	-1	-0.797	-0.866	58.814	-0.030	-0.030	0.000	0.000	0.000	0.000
237	H	47	TRP	0	0.028	0.004	49.835	0.000	0.000	0.000	0.000	0.000	0.000
238	H	48	VAL	0	-0.011	-0.007	56.224	-0.001	-0.001	0.000	0.000	0.000	0.000
239	H	49	SER	0	-0.025	-0.027	54.032	-0.001	-0.001	0.000	0.000	0.000	0.000
240	H	50	VAL	0	-0.012	0.015	49.731	0.001	0.001	0.000	0.000	0.000	0.000
241	H	51	ILE	0	-0.027	-0.019	50.928	-0.001	-0.001	0.000	0.000	0.000	0.000
242	H	52	TYR	0	0.004	-0.021	43.639	0.000	0.000	0.000	0.000	0.000	0.000
243	H	53	SER	0	-0.035	-0.013	46.700	-0.001	-0.001	0.000	0.000	0.000	0.000
244	H	54	GLY	0	-0.034	-0.016	45.105	0.000	0.000	0.000	0.000	0.000	0.000
245	H	55	GLY	0	-0.039	-0.015	46.101	-0.002	-0.002	0.000	0.000	0.000	0.000
246	H	56	SER	0	0.021	0.020	44.101	0.000	0.000	0.000	0.000	0.000	0.000
247	H	57	THR	0	-0.010	-0.008	46.532	0.003	0.003	0.000	0.000	0.000	0.000
248	H	58	TYR	0	-0.102	-0.063	42.690	-0.002	-0.002	0.000	0.000	0.000	0.000
249	H	59	TYR	0	0.018	-0.001	49.380	0.002	0.002	0.000	0.000	0.000	0.000
250	H	60	ALA	0	0.056	0.044	51.111	-0.002	-0.002	0.000	0.000	0.000	0.000
251	H	61	ASP	-1	-0.865	-0.941	52.567	-0.036	-0.036	0.000	0.000	0.000	0.000
252	H	62	SER	0	-0.030	-0.029	53.508	-0.001	-0.001	0.000	0.000	0.000	0.000
253	H	63	VAL	0	0.008	0.020	55.146	0.000	0.000	0.000	0.000	0.000	0.000
254	H	64	LYS	1	0.954	0.977	46.871	0.051	0.051	0.000	0.000	0.000	0.000
255	H	65	GLY	0	-0.022	-0.008	52.700	0.000	0.000	0.000	0.000	0.000	0.000
256	H	66	ARG	1	0.686	0.800	53.345	0.032	0.032	0.000	0.000	0.000	0.000
257	H	67	PHE	0	0.015	-0.005	56.322	0.001	0.001	0.000	0.000	0.000	0.000
258	H	68	THR	0	-0.006	-0.006	54.536	-0.001	-0.001	0.000	0.000	0.000	0.000
259	H	69	ILE	0	0.009	0.027	53.718	0.002	0.002	0.000	0.000	0.000	0.000
260	H	70	SER	0	-0.051	-0.036	54.984	-0.002	-0.002	0.000	0.000	0.000	0.000
261	H	71	ARG	1	0.903	0.961	52.756	0.040	0.040	0.000	0.000	0.000	0.000
262	H	72	ASP	-1	-0.717	-0.821	57.404	-0.032	-0.032	0.000	0.000	0.000	0.000
263	H	73	ASN	0	0.002	-0.010	53.634	0.000	0.000	0.000	0.000	0.000	0.000
264	H	74	SER	0	-0.019	-0.011	56.201	0.000	0.000	0.000	0.000	0.000	0.000
265	H	75	LYS	1	0.870	0.920	58.193	0.026	0.026	0.000	0.000	0.000	0.000
266	H	76	ASN	0	-0.033	0.002	60.774	0.002	0.002	0.000	0.000	0.000	0.000
267	H	77	THR	0	-0.060	-0.048	62.164	0.001	0.001	0.000	0.000	0.000	0.000
268	H	78	LEU	0	0.027	0.009	57.343	-0.001	-0.001	0.000	0.000	0.000	0.000
269	H	79	TYR	0	-0.038	-0.028	59.746	0.001	0.001	0.000	0.000	0.000	0.000
270	H	80	LEU	0	-0.002	-0.005	58.337	-0.001	-0.001	0.000	0.000	0.000	0.000
271	H	81	GLN	0	0.056	0.026	59.640	0.002	0.002	0.000	0.000	0.000	0.000
272	H	82	MET	0	-0.010	0.017	59.771	-0.001	-0.001	0.000	0.000	0.000	0.000
273	H	82	ASN	0	0.025	0.027	59.798	0.000	0.000	0.000	0.000	0.000	0.000
274	H	82	SER	0	0.003	-0.027	60.588	0.000	0.000	0.000	0.000	0.000	0.000
275	H	82	LEU	0	0.011	0.028	62.694	0.000	0.000	0.000	0.000	0.000	0.000
276	H	83	ARG	1	0.924	0.963	59.021	0.032	0.032	0.000	0.000	0.000	0.000
277	H	84	ALA	0	-0.003	-0.015	66.580	0.000	0.000	0.000	0.000	0.000	0.000
278	H	85	GLU	-1	-0.849	-0.894	61.490	-0.029	-0.029	0.000	0.000	0.000	0.000
279	H	86	ASP	-1	-0.765	-0.851	62.992	-0.029	-0.029	0.000	0.000	0.000	0.000
280	H	87	THR	0	-0.015	-0.014	65.827	0.000	0.000	0.000	0.000	0.000	0.000
281	H	88	ALA	0	0.018	-0.001	65.739	0.000	0.000	0.000	0.000	0.000	0.000
282	H	89	VAL	0	-0.003	0.016	67.769	0.000	0.000	0.000	0.000	0.000	0.000
283	H	90	TYR	0	-0.016	-0.021	62.967	-0.001	-0.001	0.000	0.000	0.000	0.000
284	H	91	TYR	0	0.036	0.012	64.359	0.001	0.001	0.000	0.000	0.000	0.000
285	H	92	CYS	0	-0.110	-0.043	61.684	-0.001	-0.001	0.000	0.000	0.000	0.000
286	H	93	ALA	0	0.045	0.026	58.690	0.001	0.001	0.000	0.000	0.000	0.000
287	H	94	ARG	1	0.909	0.956	53.735	0.031	0.031	0.000	0.000	0.000	0.000
288	H	95	GLY	0	0.015	-0.015	55.110	0.001	0.001	0.000	0.000	0.000	0.000
289	H	96	GLU	-1	-0.868	-0.965	49.180	-0.043	-0.043	0.000	0.000	0.000	0.000
290	H	97	GLY	0	0.001	0.012	49.365	0.000	0.000	0.000	0.000	0.000	0.000
291	H	98	TRP	0	-0.035	-0.005	43.963	0.002	0.002	0.000	0.000	0.000	0.000
292	H	99	GLU	-1	-0.779	-0.897	43.990	-0.044	-0.044	0.000	0.000	0.000	0.000
293	H	100	LEU	0	-0.046	-0.011	48.852	-0.001	-0.001	0.000	0.000	0.000	0.000
294	H	100	PRO	0	0.058	0.010	51.490	0.000	0.000	0.000	0.000	0.000	0.000
295	H	100	TYR	0	-0.006	0.007	53.155	0.000	0.000	0.000	0.000	0.000	0.000
296	H	101	ASP	-1	-0.866	-0.935	57.635	-0.022	-0.022	0.000	0.000	0.000	0.000
297	H	102	TYR	0	0.002	-0.006	59.901	0.001	0.001	0.000	0.000	0.000	0.000
298	H	103	TRP	0	-0.025	-0.035	60.291	-0.001	-0.001	0.000	0.000	0.000	0.000
299	H	104	GLY	0	-0.016	0.003	63.835	0.000	0.000	0.000	0.000	0.000	0.000
300	H	105	GLN	0	0.022	0.004	65.974	0.000	0.000	0.000	0.000	0.000	0.000
301	H	106	GLY	0	0.020	0.017	68.148	0.001	0.001	0.000	0.000	0.000	0.000
302	H	107	THR	0	-0.068	-0.025	67.561	0.001	0.001	0.000	0.000	0.000	0.000
303	H	108	LEU	0	0.014	-0.004	69.438	0.000	0.000	0.000	0.000	0.000	0.000
304	H	109	VAL	0	-0.035	-0.020	67.405	0.000	0.000	0.000	0.000	0.000	0.000
305	H	110	THR	0	-0.038	-0.009	70.302	0.000	0.000	0.000	0.000	0.000	0.000
306	H	111	VAL	0	0.021	-0.002	66.773	0.000	0.000	0.000	0.000	0.000	0.000
307	H	112	SER	0	-0.002	0.020	69.905	0.000	0.000	0.000	0.000	0.000	0.000
308	L	2	SER	0	-0.002	-0.022	52.082	0.000	0.000	0.000	0.000	0.000	0.000
309	L	3	ALA	0	0.035	0.030	53.059	-0.001	-0.001	0.000	0.000	0.000	0.000
310	L	4	LEU	0	-0.009	-0.005	53.498	0.001	0.001	0.000	0.000	0.000	0.000
311	L	5	THR	0	0.013	0.003	57.067	0.001	0.001	0.000	0.000	0.000	0.000
312	L	6	GLN	0	0.008	0.013	60.037	0.000	0.000	0.000	0.000	0.000	0.000
313	L	7	PRO	0	0.015	0.022	62.752	0.000	0.000	0.000	0.000	0.000	0.000
314	L	8	PRO	0	0.020	0.002	66.293	0.000	0.000	0.000	0.000	0.000	0.000
315	L	9	SER	0	-0.048	-0.028	68.169	0.000	0.000	0.000	0.000	0.000	0.000
316	L	11	ALA	0	0.000	0.000	68.794	0.000	0.000	0.000	0.000	0.000	0.000
317	L	12	SER	0	-0.024	-0.037	70.882	0.000	0.000	0.000	0.000	0.000	0.000
318	L	13	GLY	0	0.011	-0.011	73.347	0.000	0.000	0.000	0.000	0.000	0.000
319	L	14	SER	0	0.000	-0.007	75.421	0.000	0.000	0.000	0.000	0.000	0.000
320	L	15	PRO	0	0.046	0.022	76.720	0.000	0.000	0.000	0.000	0.000	0.000
321	L	16	GLY	0	-0.031	-0.011	77.268	0.000	0.000	0.000	0.000	0.000	0.000
322	L	17	GLN	0	-0.038	-0.014	74.870	0.000	0.000	0.000	0.000	0.000	0.000
323	L	18	SER	0	-0.068	-0.055	69.126	0.000	0.000	0.000	0.000	0.000	0.000
324	L	19	VAL	0	0.009	0.006	69.561	0.000	0.000	0.000	0.000	0.000	0.000
325	L	20	THR	0	-0.024	-0.010	64.203	0.000	0.000	0.000	0.000	0.000	0.000
326	L	21	ILE	0	0.010	0.015	64.958	0.000	0.000	0.000	0.000	0.000	0.000
327	L	22	SER	0	0.008	-0.006	61.400	0.000	0.000	0.000	0.000	0.000	0.000
328	L	88	CYS	0	-0.037	-0.021	57.691	0.000	0.000	0.000	0.000	0.000	0.000
329	L	24	THR	0	-0.081	-0.043	56.843	0.000	0.000	0.000	0.000	0.000	0.000
330	L	25	GLY	0	0.095	0.041	53.869	0.000	0.000	0.000	0.000	0.000	0.000
331	L	26	THR	0	0.011	0.017	48.694	0.001	0.001	0.000	0.000	0.000	0.000
332	L	27	SER	0	0.020	0.007	47.028	-0.001	-0.001	0.000	0.000	0.000	0.000
333	L	27	SER	0	-0.041	-0.009	44.841	0.000	0.000	0.000	0.000	0.000	0.000
334	L	27	ASP	-1	-0.761	-0.873	44.984	-0.034	-0.034	0.000	0.000	0.000	0.000
335	L	27	VAL	0	-0.023	0.010	47.493	0.000	0.000	0.000	0.000	0.000	0.000
336	L	28	GLY	0	-0.012	-0.002	47.007	0.002	0.002	0.000	0.000	0.000	0.000
337	L	29	GLY	0	-0.022	-0.011	43.584	-0.001	-0.001	0.000	0.000	0.000	0.000
338	L	30	TYR	0	-0.049	-0.038	43.535	0.000	0.000	0.000	0.000	0.000	0.000
339	L	31	LYS	1	0.858	0.921	45.205	0.029	0.029	0.000	0.000	0.000	0.000
340	L	32	TYR	0	-0.034	-0.027	46.860	0.002	0.002	0.000	0.000	0.000	0.000
341	L	33	VAL	0	0.040	0.022	49.562	-0.001	-0.001	0.000	0.000	0.000	0.000
342	L	34	SER	0	-0.056	-0.047	52.710	0.000	0.000	0.000	0.000	0.000	0.000
343	L	35	TRP	0	0.041	0.003	56.001	0.000	0.000	0.000	0.000	0.000	0.000
344	L	36	TYR	0	-0.013	-0.015	57.503	0.000	0.000	0.000	0.000	0.000	0.000
345	L	37	GLN	0	0.021	0.009	62.429	0.000	0.000	0.000	0.000	0.000	0.000
346	L	38	GLN	0	-0.030	-0.009	66.262	-0.001	-0.001	0.000	0.000	0.000	0.000
347	L	39	HIS	0	0.101	0.046	69.021	0.000	0.000	0.000	0.000	0.000	0.000
348	L	40	PRO	0	-0.002	-0.022	72.496	-0.001	-0.001	0.000	0.000	0.000	0.000
349	L	41	GLY	0	0.011	0.013	73.121	0.000	0.000	0.000	0.000	0.000	0.000
350	L	42	LYS	0	-0.081	-0.021	68.971	0.000	0.000	0.000	0.000	0.000	0.000
351	L	43	ALA	0	0.041	0.024	66.916	0.000	0.000	0.000	0.000	0.000	0.000
352	L	44	PRO	0	-0.026	-0.020	63.468	0.001	0.001	0.000	0.000	0.000	0.000
353	L	45	LYS	1	0.906	0.970	63.937	0.019	0.019	0.000	0.000	0.000	0.000
354	L	46	LEU	0	-0.021	0.019	58.278	0.000	0.000	0.000	0.000	0.000	0.000
355	L	47	MET	0	-0.076	-0.025	61.207	0.001	0.001	0.000	0.000	0.000	0.000
356	L	48	ILE	0	-0.013	0.005	57.660	0.000	0.000	0.000	0.000	0.000	0.000
357	L	49	TYR	0	0.074	0.034	53.916	-0.001	-0.001	0.000	0.000	0.000	0.000
358	L	50	GLU	-1	-0.834	-0.904	49.424	-0.028	-0.028	0.000	0.000	0.000	0.000
359	L	51	VAL	0	-0.017	0.008	52.551	0.000	0.000	0.000	0.000	0.000	0.000
360	L	52	SER	0	-0.079	-0.039	52.623	0.001	0.001	0.000	0.000	0.000	0.000
361	L	53	LYS	1	0.888	0.930	51.053	0.027	0.027	0.000	0.000	0.000	0.000
362	L	54	ARG	1	0.864	0.911	56.439	0.016	0.016	0.000	0.000	0.000	0.000
363	L	55	PRO	0	0.019	0.011	59.001	0.000	0.000	0.000	0.000	0.000	0.000
364	L	56	SER	0	-0.013	-0.013	60.789	0.001	0.001	0.000	0.000	0.000	0.000
365	L	57	GLY	0	0.034	0.025	62.305	0.001	0.001	0.000	0.000	0.000	0.000
366	L	58	VAL	0	-0.047	-0.010	63.968	0.000	0.000	0.000	0.000	0.000	0.000
367	L	59	PRO	0	0.040	0.016	65.529	0.000	0.000	0.000	0.000	0.000	0.000
368	L	60	ASP	-1	-0.819	-0.913	65.678	-0.015	-0.015	0.000	0.000	0.000	0.000
369	L	61	ARG	1	0.672	0.827	65.940	0.013	0.013	0.000	0.000	0.000	0.000
370	L	62	PHE	0	0.059	0.013	64.449	0.000	0.000	0.000	0.000	0.000	0.000
371	L	63	SER	0	0.025	-0.004	60.250	0.000	0.000	0.000	0.000	0.000	0.000
372	L	64	GLY	0	-0.008	0.028	61.119	0.001	0.001	0.000	0.000	0.000	0.000
373	L	65	SER	0	0.001	-0.004	56.363	-0.001	-0.001	0.000	0.000	0.000	0.000
374	L	66	LYS	1	0.922	0.933	49.288	0.027	0.027	0.000	0.000	0.000	0.000
375	L	67	SER	0	0.019	0.027	53.657	0.000	0.000	0.000	0.000	0.000	0.000
376	L	68	GLY	0	-0.010	-0.010	50.931	0.000	0.000	0.000	0.000	0.000	0.000
377	L	69	ASN	0	-0.007	-0.021	51.192	-0.002	-0.002	0.000	0.000	0.000	0.000
378	L	70	THR	0	-0.026	-0.017	52.519	0.000	0.000	0.000	0.000	0.000	0.000
379	L	71	ALA	0	-0.014	-0.002	55.685	0.001	0.001	0.000	0.000	0.000	0.000
380	L	72	SER	0	-0.022	-0.027	57.254	0.000	0.000	0.000	0.000	0.000	0.000
381	L	73	LEU	0	-0.006	0.017	60.765	0.000	0.000	0.000	0.000	0.000	0.000
382	L	74	THR	0	0.035	-0.005	62.819	0.000	0.000	0.000	0.000	0.000	0.000
383	L	75	VAL	0	0.034	0.046	65.206	0.000	0.000	0.000	0.000	0.000	0.000
384	L	76	SER	0	0.007	0.006	68.102	0.001	0.001	0.000	0.000	0.000	0.000
385	L	77	GLY	0	0.036	0.017	70.352	0.000	0.000	0.000	0.000	0.000	0.000
386	L	78	LEU	0	-0.065	-0.009	72.922	0.000	0.000	0.000	0.000	0.000	0.000
387	L	79	GLN	0	0.068	0.022	74.767	0.000	0.000	0.000	0.000	0.000	0.000
388	L	80	ALA	0	0.046	0.014	76.948	0.000	0.000	0.000	0.000	0.000	0.000
389	L	81	GLU	-1	-0.855	-0.895	74.057	-0.014	-0.014	0.000	0.000	0.000	0.000
390	L	82	ASP	-1	-0.797	-0.902	71.887	-0.014	-0.014	0.000	0.000	0.000	0.000
391	L	83	GLU	-1	-0.967	-0.978	73.139	-0.013	-0.013	0.000	0.000	0.000	0.000
392	L	84	ALA	0	-0.002	0.003	70.929	0.000	0.000	0.000	0.000	0.000	0.000
393	L	85	ASP	-1	-0.902	-0.953	69.141	-0.018	-0.018	0.000	0.000	0.000	0.000
394	L	86	TYR	0	0.065	0.024	65.156	0.000	0.000	0.000	0.000	0.000	0.000
395	L	87	TYR	0	-0.025	0.032	62.431	-0.001	-0.001	0.000	0.000	0.000	0.000
396	L	89	SER	0	0.034	0.018	55.523	-0.001	-0.001	0.000	0.000	0.000	0.000
397	L	90	SER	0	0.015	0.007	50.811	0.000	0.000	0.000	0.000	0.000	0.000
398	L	91	TYR	0	-0.063	-0.034	42.513	-0.001	-0.001	0.000	0.000	0.000	0.000
399	L	92	GLU	-1	-0.829	-0.904	46.831	-0.039	-0.039	0.000	0.000	0.000	0.000
400	L	93	GLY	0	0.042	0.022	43.639	-0.002	-0.002	0.000	0.000	0.000	0.000
401	L	94	SER	0	-0.066	-0.052	42.370	-0.005	-0.005	0.000	0.000	0.000	0.000
402	L	95	ASN	0	-0.007	-0.013	43.058	0.003	0.003	0.000	0.000	0.000	0.000
403	L	95	ASN	0	0.034	0.037	44.367	-0.001	-0.001	0.000	0.000	0.000	0.000
404	L	95	PHE	0	0.023	0.018	46.179	0.002	0.002	0.000	0.000	0.000	0.000
405	L	96	VAL	0	-0.005	0.008	49.059	0.000	0.000	0.000	0.000	0.000	0.000
406	L	97	VAL	0	-0.016	-0.006	51.261	0.001	0.001	0.000	0.000	0.000	0.000
407	L	98	PHE	0	0.045	-0.002	53.779	0.001	0.001	0.000	0.000	0.000	0.000
408	L	99	GLY	0	-0.015	0.000	57.427	0.000	0.000	0.000	0.000	0.000	0.000
409	L	100	GLY	0	-0.010	-0.004	60.047	0.000	0.000	0.000	0.000	0.000	0.000
410	L	101	GLY	0	0.025	-0.020	62.700	0.000	0.000	0.000	0.000	0.000	0.000
411	L	102	THR	0	-0.086	-0.058	64.720	0.000	0.000	0.000	0.000	0.000	0.000
412	L	103	LYS	1	0.896	0.956	67.096	0.016	0.016	0.000	0.000	0.000	0.000
413	L	104	LEU	0	-0.022	-0.011	69.287	0.000	0.000	0.000	0.000	0.000	0.000
414	L	105	THR	0	0.014	0.023	71.483	0.000	0.000	0.000	0.000	0.000	0.000
415	L	106	VAL	0	0.023	0.030	74.264	0.000	0.000	0.000	0.000	0.000	0.000
416	L	111	LEU	0	-0.045	-0.006	76.544	0.000	0.000	0.000	0.000	0.000	0.000
417	L	112	GLY	0	0.038	0.017	79.989	0.000	0.000	0.000	0.000	0.000	0.000
418	C	1303	NAG	0	-0.087	-0.101	14.368	0.022	0.022	0.000	0.000	0.000	0.000
419	C	1304	NAG	0	0.376	0.354	14.077	-0.022	-0.022	0.000	0.000	0.000	0.000

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