FMO DATABASE

FMODB ID: JMGN9

Calculation Name: 6XCM-CHL-EM173

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: 2020-11-02

Reference: K. Watanabe, K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , To be published

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	417
LigandResidueName
LigandFragmentNumber	0
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7037390.544825
FMO2-HF: Nuclear repulsion	6874808.737104
FMO2-HF: Total energy	-162581.807721
FMO2-MP2: Total energy	-163053.437734

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Antigen and antibody binding energy (frag 1-191 : 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.
-528.2788	-487.3047	213.7312	-104.1533	-150.5520	-0.1690

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.
-1.482	0.895	0.026	-1.054	-1.35	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 : 0.015 / 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	0.019	3.518	-2.023	-0.049	0.012	-0.938	-1.048	0.003
4	C	361	CYS	0	0.006	0.030	4.962	0.803	0.859	-0.002	-0.005	-0.049	0.000
5	C	337	PRO	0	0.045	0.028	8.743	0.155	0.155	0.000	0.000	0.000	0.000
6	C	338	PHE	0	0.011	-0.026	11.027	0.100	0.100	0.000	0.000	0.000	0.000
7	C	339	GLY	0	0.021	0.009	12.320	0.068	0.068	0.000	0.000	0.000	0.000
8	C	340	GLU	-1	-0.878	-0.935	14.081	-0.095	-0.095	0.000	0.000	0.000	0.000
9	C	341	VAL	0	-0.046	-0.022	16.004	0.027	0.027	0.000	0.000	0.000	0.000
10	C	342	PHE	0	-0.002	-0.008	16.344	0.023	0.023	0.000	0.000	0.000	0.000
11	C	343	ASN	0	-0.026	-0.016	17.401	0.011	0.011	0.000	0.000	0.000	0.000
12	C	344	ALA	0	0.022	0.034	19.212	0.021	0.021	0.000	0.000	0.000	0.000
13	C	345	THR	0	0.009	-0.003	21.059	0.006	0.006	0.000	0.000	0.000	0.000
14	C	346	ARG	1	0.931	0.961	24.066	0.049	0.049	0.000	0.000	0.000	0.000
15	C	347	PHE	0	0.051	0.028	22.669	-0.008	-0.008	0.000	0.000	0.000	0.000
16	C	348	ALA	0	-0.018	-0.001	26.506	0.010	0.010	0.000	0.000	0.000	0.000
17	C	349	SER	0	-0.033	-0.035	28.702	-0.003	-0.003	0.000	0.000	0.000	0.000
18	C	350	VAL	0	0.010	0.015	31.888	-0.002	-0.002	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	-0.003	32.427	0.001	0.001	0.000	0.000	0.000	0.000
21	C	353	TRP	0	-0.051	0.010	27.284	-0.008	-0.008	0.000	0.000	0.000	0.000
22	C	354	ASN	0	0.011	0.009	23.869	0.002	0.002	0.000	0.000	0.000	0.000
23	C	355	ARG	1	0.831	0.884	23.804	0.159	0.159	0.000	0.000	0.000	0.000
24	C	356	LYS	1	0.877	0.943	17.445	0.199	0.199	0.000	0.000	0.000	0.000
25	C	357	ARG	1	0.878	0.934	19.016	0.192	0.192	0.000	0.000	0.000	0.000
26	C	358	ILE	0	-0.014	-0.005	13.294	0.007	0.007	0.000	0.000	0.000	0.000
27	C	359	SER	0	-0.018	-0.028	14.250	0.029	0.029	0.000	0.000	0.000	0.000
28	C	360	ASN	0	-0.019	-0.018	10.803	0.019	0.019	0.000	0.000	0.000	0.000
29	C	362	VAL	0	0.030	0.031	3.100	-0.156	0.191	0.016	-0.111	-0.253	0.000
30	C	363	ALA	0	-0.006	-0.019	6.594	0.023	0.023	0.000	0.000	0.000	0.000
31	C	364	ASP	-1	-0.838	-0.935	7.778	-0.747	-0.747	0.000	0.000	0.000	0.000
32	C	365	TYR	0	0.031	0.003	9.628	0.180	0.180	0.000	0.000	0.000	0.000
33	C	366	SER	0	0.002	-0.001	13.028	0.059	0.059	0.000	0.000	0.000	0.000
34	C	367	VAL	0	0.007	0.014	10.311	0.074	0.074	0.000	0.000	0.000	0.000
35	C	368	LEU	0	-0.011	0.003	13.386	0.047	0.047	0.000	0.000	0.000	0.000
36	C	369	TYR	0	-0.039	-0.014	15.916	0.041	0.041	0.000	0.000	0.000	0.000
37	C	370	ASN	0	-0.073	-0.050	16.893	0.007	0.007	0.000	0.000	0.000	0.000
38	C	371	SER	0	0.037	0.015	17.913	0.025	0.025	0.000	0.000	0.000	0.000
39	C	372	ALA	0	-0.039	-0.020	19.408	0.017	0.017	0.000	0.000	0.000	0.000
40	C	373	SER	0	0.006	0.024	21.163	0.005	0.005	0.000	0.000	0.000	0.000
41	C	374	PHE	0	-0.027	-0.022	18.815	0.004	0.004	0.000	0.000	0.000	0.000
42	C	375	SER	0	-0.054	-0.053	24.512	0.008	0.008	0.000	0.000	0.000	0.000
43	C	376	THR	0	0.000	-0.023	26.453	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	0.942	0.979	23.897	0.101	0.101	0.000	0.000	0.000	0.000
46	C	432	CYS	0	-0.109	-0.013	20.879	-0.001	-0.001	0.000	0.000	0.000	0.000
47	C	380	TYR	0	0.023	0.001	24.511	0.020	0.020	0.000	0.000	0.000	0.000
48	C	381	GLY	0	0.070	0.037	25.250	-0.014	-0.014	0.000	0.000	0.000	0.000
49	C	382	VAL	0	-0.030	-0.013	20.839	-0.005	-0.005	0.000	0.000	0.000	0.000
50	C	383	SER	0	-0.032	-0.035	21.135	0.015	0.015	0.000	0.000	0.000	0.000
51	C	384	PRO	0	0.041	0.003	20.750	-0.019	-0.019	0.000	0.000	0.000	0.000
52	C	385	THR	0	0.017	0.010	18.107	-0.027	-0.027	0.000	0.000	0.000	0.000
53	C	386	LYS	1	0.911	0.972	17.721	0.253	0.253	0.000	0.000	0.000	0.000
54	C	387	LEU	0	0.026	0.009	15.844	0.011	0.011	0.000	0.000	0.000	0.000
55	C	388	ASN	0	0.000	-0.026	11.178	-0.098	-0.098	0.000	0.000	0.000	0.000
56	C	389	ASP	-1	-0.856	-0.929	12.043	-0.477	-0.477	0.000	0.000	0.000	0.000
57	C	390	LEU	0	-0.058	-0.018	14.528	0.053	0.053	0.000	0.000	0.000	0.000
58	C	525	CYS	0	0.004	0.014	9.649	0.090	0.090	0.000	0.000	0.000	0.000
59	C	392	PHE	0	0.020	0.007	14.859	0.080	0.080	0.000	0.000	0.000	0.000
60	C	393	THR	0	-0.029	-0.035	15.554	-0.042	-0.042	0.000	0.000	0.000	0.000
61	C	394	ASN	0	-0.048	-0.046	16.374	-0.006	-0.006	0.000	0.000	0.000	0.000
62	C	395	VAL	0	0.029	0.022	15.309	0.009	0.009	0.000	0.000	0.000	0.000
63	C	396	TYR	0	-0.096	-0.067	17.900	0.011	0.011	0.000	0.000	0.000	0.000
64	C	397	ALA	0	0.018	0.003	18.142	-0.003	-0.003	0.000	0.000	0.000	0.000
65	C	398	ASP	-1	-0.731	-0.818	20.275	-0.155	-0.155	0.000	0.000	0.000	0.000
66	C	399	SER	0	0.002	-0.012	22.504	0.000	0.000	0.000	0.000	0.000	0.000
67	C	400	PHE	0	-0.035	-0.015	24.462	0.013	0.013	0.000	0.000	0.000	0.000
68	C	401	VAL	0	0.005	0.004	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	0.055	0.055	0.000	0.000	0.000	0.000
71	C	404	GLY	0	0.057	0.029	34.351	-0.005	-0.005	0.000	0.000	0.000	0.000
72	C	405	ASP	-1	-0.845	-0.918	35.206	-0.058	-0.058	0.000	0.000	0.000	0.000
73	C	406	GLU	-1	-0.809	-0.880	35.256	-0.064	-0.064	0.000	0.000	0.000	0.000
74	C	407	VAL	0	0.018	0.009	30.099	-0.006	-0.006	0.000	0.000	0.000	0.000
75	C	408	ARG	1	0.820	0.904	32.363	0.058	0.058	0.000	0.000	0.000	0.000
76	C	409	GLN	0	-0.002	0.000	34.984	0.000	0.000	0.000	0.000	0.000	0.000
77	C	410	ILE	0	-0.013	0.004	29.160	-0.002	-0.002	0.000	0.000	0.000	0.000
78	C	411	ALA	0	-0.001	-0.012	31.127	-0.005	-0.005	0.000	0.000	0.000	0.000
79	C	412	PRO	0	0.022	0.015	30.423	0.003	0.003	0.000	0.000	0.000	0.000
80	C	413	GLY	0	0.071	0.038	32.565	0.005	0.005	0.000	0.000	0.000	0.000
81	C	414	GLN	0	-0.108	-0.042	35.533	0.010	0.010	0.000	0.000	0.000	0.000
82	C	415	THR	0	0.016	0.018	37.402	0.001	0.001	0.000	0.000	0.000	0.000
83	C	416	GLY	0	0.005	-0.005	39.767	0.002	0.002	0.000	0.000	0.000	0.000
84	C	417	LYS	1	0.885	0.953	39.189	0.045	0.045	0.000	0.000	0.000	0.000
85	C	418	ILE	0	0.009	0.000	34.016	0.000	0.000	0.000	0.000	0.000	0.000
86	C	419	ALA	0	0.019	0.017	35.222	-0.003	-0.003	0.000	0.000	0.000	0.000
87	C	420	ASP	-1	-0.817	-0.905	36.228	-0.067	-0.067	0.000	0.000	0.000	0.000
88	C	421	TYR	0	-0.015	-0.034	39.081	0.001	0.001	0.000	0.000	0.000	0.000
89	C	422	ASN	0	-0.059	-0.014	34.827	0.003	0.003	0.000	0.000	0.000	0.000
90	C	423	TYR	0	0.006	-0.030	26.310	-0.002	-0.002	0.000	0.000	0.000	0.000
91	C	424	LYS	1	0.898	0.983	33.021	0.082	0.082	0.000	0.000	0.000	0.000
92	C	425	LEU	0	-0.011	-0.004	28.121	-0.006	-0.006	0.000	0.000	0.000	0.000
93	C	426	PRO	0	-0.004	-0.001	29.460	0.008	0.008	0.000	0.000	0.000	0.000
94	C	427	ASP	-1	-0.881	-0.958	31.599	-0.099	-0.099	0.000	0.000	0.000	0.000
95	C	428	ASP	-1	-0.926	-0.959	30.517	-0.131	-0.131	0.000	0.000	0.000	0.000
96	C	429	PHE	0	-0.048	-0.025	24.314	-0.014	-0.014	0.000	0.000	0.000	0.000
97	C	430	THR	0	-0.002	0.008	22.732	0.000	0.000	0.000	0.000	0.000	0.000
98	C	431	GLY	0	0.020	-0.003	21.552	-0.019	-0.019	0.000	0.000	0.000	0.000
99	C	433	VAL	0	0.037	0.016	22.578	-0.007	-0.007	0.000	0.000	0.000	0.000
100	C	434	ILE	0	-0.034	-0.003	19.293	0.006	0.006	0.000	0.000	0.000	0.000
101	C	435	ALA	0	0.048	0.030	23.585	0.003	0.003	0.000	0.000	0.000	0.000
102	C	436	TRP	0	-0.013	0.012	21.866	-0.003	-0.003	0.000	0.000	0.000	0.000
103	C	437	ASN	0	-0.004	0.004	27.192	0.004	0.004	0.000	0.000	0.000	0.000
104	C	438	SER	0	0.075	0.021	28.482	-0.003	-0.003	0.000	0.000	0.000	0.000
105	C	439	ASN	0	0.013	0.010	29.831	0.004	0.004	0.000	0.000	0.000	0.000
106	C	440	ASN	0	-0.018	-0.017	30.317	0.001	0.001	0.000	0.000	0.000	0.000
107	C	441	LEU	0	-0.030	-0.009	25.776	0.003	0.003	0.000	0.000	0.000	0.000
108	C	442	ASP	-1	-0.809	-0.871	29.332	-0.057	-0.057	0.000	0.000	0.000	0.000
109	C	443	SER	0	-0.021	-0.021	31.511	0.001	0.001	0.000	0.000	0.000	0.000
110	C	444	LYS	1	0.892	0.950	35.050	0.026	0.026	0.000	0.000	0.000	0.000
111	C	445	VAL	0	0.058	0.021	37.329	-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	40.536	0.000	0.000	0.000	0.000	0.000	0.000
114	C	448	ASN	0	-0.079	-0.047	33.629	0.005	0.005	0.000	0.000	0.000	0.000
115	C	449	TYR	0	0.008	-0.011	37.860	-0.003	-0.003	0.000	0.000	0.000	0.000
116	C	450	ASN	0	0.003	0.017	32.786	0.002	0.002	0.000	0.000	0.000	0.000
117	C	451	TYR	0	-0.044	-0.033	30.626	-0.004	-0.004	0.000	0.000	0.000	0.000
118	C	452	LEU	0	0.031	0.010	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	0.843	38.197	0.060	0.060	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	-0.001	-0.007	43.419	0.000	0.000	0.000	0.000	0.000	0.000
123	C	457	ARG	1	0.866	0.923	43.188	0.045	0.045	0.000	0.000	0.000	0.000
124	C	458	LYS	1	0.892	0.949	45.540	0.040	0.040	0.000	0.000	0.000	0.000
125	C	459	SER	0	0.012	0.007	43.679	0.002	0.002	0.000	0.000	0.000	0.000
126	C	460	ASN	0	0.001	-0.008	40.440	0.002	0.002	0.000	0.000	0.000	0.000
127	C	461	LEU	0	-0.034	-0.003	36.069	0.002	0.002	0.000	0.000	0.000	0.000
128	C	462	LYS	1	0.885	0.941	36.128	0.068	0.068	0.000	0.000	0.000	0.000
129	C	463	PRO	0	0.039	-0.002	32.506	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	464	PHE	0	-0.011	-0.005	26.279	-0.005	-0.005	0.000	0.000	0.000	0.000
131	C	465	GLU	-1	-0.828	-0.903	31.003	-0.074	-0.074	0.000	0.000	0.000	0.000
132	C	466	ARG	1	0.861	0.903	29.866	0.090	0.090	0.000	0.000	0.000	0.000
133	C	467	ASP	-1	-0.811	-0.894	33.487	-0.053	-0.053	0.000	0.000	0.000	0.000
134	C	468	ILE	0	0.000	-0.005	33.751	0.001	0.001	0.000	0.000	0.000	0.000
135	C	469	SER	0	-0.002	0.018	37.066	0.004	0.004	0.000	0.000	0.000	0.000
136	C	470	THR	0	0.002	-0.007	40.722	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	471	GLU	-1	-0.887	-0.924	42.957	-0.038	-0.038	0.000	0.000	0.000	0.000
138	C	472	ILE	0	-0.004	-0.007	46.211	-0.001	-0.001	0.000	0.000	0.000	0.000
139	C	473	TYR	0	-0.070	-0.043	48.458	-0.001	-0.001	0.000	0.000	0.000	0.000
140	C	474	GLN	0	0.035	0.005	49.699	0.001	0.001	0.000	0.000	0.000	0.000
141	C	475	ALA	0	0.037	0.022	52.752	-0.001	-0.001	0.000	0.000	0.000	0.000
142	C	476	GLY	0	0.000	-0.007	55.403	0.001	0.001	0.000	0.000	0.000	0.000
143	C	477	SER	0	-0.040	-0.035	59.172	0.000	0.000	0.000	0.000	0.000	0.000
144	C	478	THR	0	-0.003	0.008	59.106	0.001	0.001	0.000	0.000	0.000	0.000
145	C	479	PRO	0	0.001	0.016	55.674	-0.001	-0.001	0.000	0.000	0.000	0.000
146	C	488	CYS	0	-0.039	-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	55.012	0.000	0.000	0.000	0.000	0.000	0.000
148	C	482	GLY	0	0.030	0.017	52.538	0.001	0.001	0.000	0.000	0.000	0.000
149	C	483	VAL	0	-0.015	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	50.301	-0.029	-0.029	0.000	0.000	0.000	0.000
151	C	485	GLY	0	0.058	0.040	54.751	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	55.969	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	0.043	0.031	42.912	-0.002	-0.002	0.000	0.000	0.000	0.000
156	C	491	PRO	0	-0.032	-0.009	43.206	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	492	LEU	0	-0.048	-0.012	39.312	-0.004	-0.004	0.000	0.000	0.000	0.000
158	C	493	GLN	0	0.050	0.033	41.634	0.004	0.004	0.000	0.000	0.000	0.000
159	C	494	SER	0	-0.029	-0.019	40.379	-0.003	-0.003	0.000	0.000	0.000	0.000
160	C	495	TYR	0	-0.051	-0.060	36.265	0.000	0.000	0.000	0.000	0.000	0.000
161	C	496	GLY	0	0.006	-0.001	39.748	0.002	0.002	0.000	0.000	0.000	0.000
162	C	497	PHE	0	-0.033	-0.022	34.497	0.002	0.002	0.000	0.000	0.000	0.000
163	C	498	GLN	0	0.009	0.002	38.526	0.003	0.003	0.000	0.000	0.000	0.000
164	C	499	PRO	0	-0.007	-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	-0.003	0.030	40.065	0.003	0.003	0.000	0.000	0.000	0.000
167	C	502	GLY	0	0.078	0.042	40.286	-0.001	-0.001	0.000	0.000	0.000	0.000
168	C	503	VAL	0	0.023	-0.003	36.081	-0.002	-0.002	0.000	0.000	0.000	0.000
169	C	504	GLY	0	0.055	0.023	37.367	-0.004	-0.004	0.000	0.000	0.000	0.000
170	C	505	TYR	0	-0.057	-0.053	39.294	-0.002	-0.002	0.000	0.000	0.000	0.000
171	C	506	GLN	0	-0.035	0.004	35.205	-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	0.005	-0.018	30.044	0.003	0.003	0.000	0.000	0.000	0.000
174	C	509	ARG	1	0.814	0.914	24.328	0.078	0.078	0.000	0.000	0.000	0.000
175	C	510	VAL	0	-0.022	-0.017	26.032	-0.004	-0.004	0.000	0.000	0.000	0.000
176	C	511	VAL	0	0.016	0.006	19.920	0.001	0.001	0.000	0.000	0.000	0.000
177	C	512	VAL	0	-0.039	-0.011	23.048	-0.004	-0.004	0.000	0.000	0.000	0.000
178	C	513	LEU	0	-0.003	0.009	16.851	-0.009	-0.009	0.000	0.000	0.000	0.000
179	C	514	SER	0	0.008	0.003	20.851	0.019	0.019	0.000	0.000	0.000	0.000
180	C	515	PHE	0	-0.004	-0.017	17.233	-0.028	-0.028	0.000	0.000	0.000	0.000
181	C	516	GLU	-1	-0.744	-0.822	19.958	-0.180	-0.180	0.000	0.000	0.000	0.000
182	C	517	LEU	0	0.008	0.007	19.669	-0.038	-0.038	0.000	0.000	0.000	0.000
183	C	518	LEU	0	0.013	0.013	22.077	0.025	0.025	0.000	0.000	0.000	0.000
184	C	519	HIS	0	0.014	0.009	23.503	-0.015	-0.015	0.000	0.000	0.000	0.000
185	C	520	ALA	0	-0.016	-0.011	21.179	0.015	0.015	0.000	0.000	0.000	0.000
186	C	521	PRO	0	0.011	0.005	17.196	-0.013	-0.013	0.000	0.000	0.000	0.000
187	C	522	ALA	0	0.011	0.009	15.332	0.002	0.002	0.000	0.000	0.000	0.000
188	C	523	THR	0	-0.051	-0.015	13.090	-0.034	-0.034	0.000	0.000	0.000	0.000
189	C	524	VAL	0	-0.015	-0.002	10.884	-0.105	-0.105	0.000	0.000	0.000	0.000
190	C	526	GLY	0	0.063	0.043	8.994	-0.236	-0.236	0.000	0.000	0.000	0.000
191	C	527	PRO	0	-0.058	-0.017	5.365	0.060	0.060	0.000	0.000	0.000	0.000
192	H	2	VAL	0	-0.025	-0.020	62.531	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	0.008	61.874	-0.001	-0.001	0.000	0.000	0.000	0.000
195	H	5	VAL	0	0.007	0.004	66.198	0.000	0.000	0.000	0.000	0.000	0.000
196	H	6	GLU	-1	-0.751	-0.899	65.523	-0.024	-0.024	0.000	0.000	0.000	0.000
197	H	7	SER	0	0.012	0.007	68.000	0.001	0.001	0.000	0.000	0.000	0.000
198	H	8	GLY	0	0.033	0.007	68.195	-0.001	-0.001	0.000	0.000	0.000	0.000
199	H	9	GLY	0	0.022	0.015	69.472	-0.001	-0.001	0.000	0.000	0.000	0.000
200	H	10	GLY	0	0.010	-0.004	70.628	0.000	0.000	0.000	0.000	0.000	0.000
201	H	11	LEU	0	-0.005	0.012	72.468	0.000	0.000	0.000	0.000	0.000	0.000
202	H	12	ILE	0	-0.031	-0.011	68.673	0.000	0.000	0.000	0.000	0.000	0.000
203	H	13	GLN	0	0.071	0.044	71.013	0.000	0.000	0.000	0.000	0.000	0.000
204	H	14	PRO	0	-0.025	-0.032	67.728	-0.001	-0.001	0.000	0.000	0.000	0.000
205	H	15	GLY	0	-0.003	0.000	66.285	0.000	0.000	0.000	0.000	0.000	0.000
206	H	16	GLY	0	-0.013	0.008	66.839	0.000	0.000	0.000	0.000	0.000	0.000
207	H	17	SER	0	-0.047	-0.057	63.349	-0.001	-0.001	0.000	0.000	0.000	0.000
208	H	18	LEU	0	0.003	0.018	65.595	0.001	0.001	0.000	0.000	0.000	0.000
209	H	19	ARG	1	0.919	0.967	63.439	0.028	0.028	0.000	0.000	0.000	0.000
210	H	20	LEU	0	-0.015	0.011	63.725	0.001	0.001	0.000	0.000	0.000	0.000
211	H	21	SER	0	-0.023	-0.037	64.327	-0.001	-0.001	0.000	0.000	0.000	0.000
212	H	22	CYS	0	-0.027	0.008	62.912	0.001	0.001	0.000	0.000	0.000	0.000
213	H	23	ALA	0	0.006	0.006	63.637	-0.001	-0.001	0.000	0.000	0.000	0.000
214	H	24	ALA	0	0.003	-0.005	60.941	0.000	0.000	0.000	0.000	0.000	0.000
215	H	25	SER	0	0.003	-0.004	62.758	0.000	0.000	0.000	0.000	0.000	0.000
216	H	26	GLY	0	0.005	-0.007	64.385	0.000	0.000	0.000	0.000	0.000	0.000
217	H	27	PHE	0	-0.043	-0.027	55.188	0.000	0.000	0.000	0.000	0.000	0.000
218	H	28	THR	0	0.000	0.015	55.752	0.000	0.000	0.000	0.000	0.000	0.000
219	H	29	VAL	0	0.071	0.032	56.084	-0.001	-0.001	0.000	0.000	0.000	0.000
220	H	30	SER	0	-0.021	-0.018	53.686	-0.002	-0.002	0.000	0.000	0.000	0.000
221	H	31	SER	0	-0.014	-0.017	50.491	0.001	0.001	0.000	0.000	0.000	0.000
222	H	32	ASN	0	-0.052	-0.009	51.518	0.000	0.000	0.000	0.000	0.000	0.000
223	H	33	TYR	0	0.047	0.038	45.380	-0.001	-0.001	0.000	0.000	0.000	0.000
224	H	34	MET	0	-0.048	-0.019	52.145	0.002	0.002	0.000	0.000	0.000	0.000
225	H	35	SER	0	0.027	0.024	53.905	-0.002	-0.002	0.000	0.000	0.000	0.000
226	H	36	TRP	0	0.022	-0.003	55.745	0.002	0.002	0.000	0.000	0.000	0.000
227	H	37	VAL	0	-0.015	-0.010	57.644	-0.001	-0.001	0.000	0.000	0.000	0.000
228	H	38	ARG	1	0.784	0.870	60.006	0.028	0.028	0.000	0.000	0.000	0.000
229	H	39	GLN	0	-0.007	-0.012	62.492	0.000	0.000	0.000	0.000	0.000	0.000
230	H	40	ALA	0	0.045	0.027	65.096	0.001	0.001	0.000	0.000	0.000	0.000
231	H	41	PRO	0	-0.001	-0.025	67.034	0.000	0.000	0.000	0.000	0.000	0.000
232	H	42	GLY	0	0.016	0.023	70.166	0.000	0.000	0.000	0.000	0.000	0.000
233	H	43	LYS	1	0.823	0.925	60.579	0.024	0.024	0.000	0.000	0.000	0.000
234	H	44	GLY	0	0.040	0.001	62.705	0.000	0.000	0.000	0.000	0.000	0.000
235	H	45	LEU	0	-0.073	-0.025	59.991	0.000	0.000	0.000	0.000	0.000	0.000
236	H	46	GLU	-1	-0.797	-0.866	58.819	-0.029	-0.029	0.000	0.000	0.000	0.000
237	H	47	TRP	0	0.029	0.004	49.836	0.000	0.000	0.000	0.000	0.000	0.000
238	H	48	VAL	0	-0.011	-0.007	56.225	-0.001	-0.001	0.000	0.000	0.000	0.000
239	H	49	SER	0	-0.026	-0.027	54.035	-0.001	-0.001	0.000	0.000	0.000	0.000
240	H	50	VAL	0	-0.012	0.015	49.732	0.001	0.001	0.000	0.000	0.000	0.000
241	H	51	ILE	0	-0.027	-0.019	50.929	-0.001	-0.001	0.000	0.000	0.000	0.000
242	H	52	TYR	0	0.005	-0.021	43.640	0.000	0.000	0.000	0.000	0.000	0.000
243	H	53	SER	0	-0.036	-0.013	46.703	-0.001	-0.001	0.000	0.000	0.000	0.000
244	H	54	GLY	0	-0.033	-0.016	45.109	0.000	0.000	0.000	0.000	0.000	0.000
245	H	55	GLY	0	-0.039	-0.015	46.103	-0.002	-0.002	0.000	0.000	0.000	0.000
246	H	56	SER	0	0.020	0.019	44.094	0.000	0.000	0.000	0.000	0.000	0.000
247	H	57	THR	0	-0.009	-0.008	46.533	0.003	0.003	0.000	0.000	0.000	0.000
248	H	58	TYR	0	-0.102	-0.063	42.692	-0.002	-0.002	0.000	0.000	0.000	0.000
249	H	59	TYR	0	0.018	-0.001	49.382	0.002	0.002	0.000	0.000	0.000	0.000
250	H	60	ALA	0	0.056	0.043	51.113	-0.002	-0.002	0.000	0.000	0.000	0.000
251	H	61	ASP	-1	-0.866	-0.941	52.568	-0.034	-0.034	0.000	0.000	0.000	0.000
252	H	62	SER	0	-0.031	-0.029	53.509	-0.001	-0.001	0.000	0.000	0.000	0.000
253	H	63	VAL	0	0.011	0.021	55.149	0.000	0.000	0.000	0.000	0.000	0.000
254	H	64	LYS	1	0.953	0.976	46.872	0.049	0.049	0.000	0.000	0.000	0.000
255	H	65	GLY	0	-0.022	-0.008	52.705	0.000	0.000	0.000	0.000	0.000	0.000
256	H	66	ARG	1	0.686	0.800	53.346	0.031	0.031	0.000	0.000	0.000	0.000
257	H	67	PHE	0	0.016	-0.005	56.315	0.001	0.001	0.000	0.000	0.000	0.000
258	H	68	THR	0	-0.005	-0.006	54.538	-0.001	-0.001	0.000	0.000	0.000	0.000
259	H	69	ILE	0	0.009	0.026	53.720	0.002	0.002	0.000	0.000	0.000	0.000
260	H	70	SER	0	-0.051	-0.036	54.985	-0.002	-0.002	0.000	0.000	0.000	0.000
261	H	71	ARG	1	0.903	0.961	52.757	0.038	0.038	0.000	0.000	0.000	0.000
262	H	72	ASP	-1	-0.717	-0.820	57.406	-0.031	-0.031	0.000	0.000	0.000	0.000
263	H	73	ASN	0	0.001	-0.010	53.637	0.000	0.000	0.000	0.000	0.000	0.000
264	H	74	SER	0	-0.017	-0.010	56.203	0.000	0.000	0.000	0.000	0.000	0.000
265	H	75	LYS	1	0.870	0.920	58.196	0.025	0.025	0.000	0.000	0.000	0.000
266	H	76	ASN	0	-0.034	0.001	60.777	0.002	0.002	0.000	0.000	0.000	0.000
267	H	77	THR	0	-0.059	-0.048	62.164	0.001	0.001	0.000	0.000	0.000	0.000
268	H	78	LEU	0	0.024	0.009	57.344	-0.001	-0.001	0.000	0.000	0.000	0.000
269	H	79	TYR	0	-0.038	-0.028	59.751	0.001	0.001	0.000	0.000	0.000	0.000
270	H	80	LEU	0	-0.002	-0.005	58.336	-0.001	-0.001	0.000	0.000	0.000	0.000
271	H	81	GLN	0	0.056	0.025	59.640	0.002	0.002	0.000	0.000	0.000	0.000
272	H	82	MET	0	-0.010	0.018	59.772	-0.001	-0.001	0.000	0.000	0.000	0.000
273	H	82	ASN	0	0.024	0.026	59.799	0.000	0.000	0.000	0.000	0.000	0.000
274	H	82	SER	0	0.002	-0.027	60.590	0.000	0.000	0.000	0.000	0.000	0.000
275	H	82	LEU	0	0.011	0.029	62.695	0.000	0.000	0.000	0.000	0.000	0.000
276	H	83	ARG	1	0.924	0.963	59.022	0.031	0.031	0.000	0.000	0.000	0.000
277	H	84	ALA	0	-0.002	-0.015	66.581	0.000	0.000	0.000	0.000	0.000	0.000
278	H	85	GLU	-1	-0.850	-0.894	61.491	-0.028	-0.028	0.000	0.000	0.000	0.000
279	H	86	ASP	-1	-0.765	-0.851	62.993	-0.028	-0.028	0.000	0.000	0.000	0.000
280	H	87	THR	0	-0.014	-0.013	65.828	0.000	0.000	0.000	0.000	0.000	0.000
281	H	88	ALA	0	0.017	-0.001	65.740	0.000	0.000	0.000	0.000	0.000	0.000
282	H	89	VAL	0	-0.002	0.016	67.770	0.000	0.000	0.000	0.000	0.000	0.000
283	H	90	TYR	0	-0.016	-0.022	62.963	-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	-0.109	-0.043	61.686	-0.001	-0.001	0.000	0.000	0.000	0.000
286	H	93	ALA	0	0.046	0.027	58.690	0.001	0.001	0.000	0.000	0.000	0.000
287	H	94	ARG	1	0.910	0.956	53.734	0.030	0.030	0.000	0.000	0.000	0.000
288	H	95	GLY	0	0.014	-0.015	55.111	0.001	0.001	0.000	0.000	0.000	0.000
289	H	96	GLU	-1	-0.867	-0.964	49.182	-0.041	-0.041	0.000	0.000	0.000	0.000
290	H	97	GLY	0	-0.001	0.011	49.366	0.000	0.000	0.000	0.000	0.000	0.000
291	H	98	TRP	0	-0.034	-0.004	43.963	0.002	0.002	0.000	0.000	0.000	0.000
292	H	99	GLU	-1	-0.780	-0.895	43.990	-0.043	-0.043	0.000	0.000	0.000	0.000
293	H	100	LEU	0	-0.045	-0.012	48.852	-0.001	-0.001	0.000	0.000	0.000	0.000
294	H	100	PRO	0	0.059	0.011	51.491	0.000	0.000	0.000	0.000	0.000	0.000
295	H	100	TYR	0	-0.006	0.007	53.190	0.000	0.000	0.000	0.000	0.000	0.000
296	H	101	ASP	-1	-0.865	-0.935	57.636	-0.021	-0.021	0.000	0.000	0.000	0.000
297	H	102	TYR	0	0.003	-0.005	59.901	0.001	0.001	0.000	0.000	0.000	0.000
298	H	103	TRP	0	-0.025	-0.035	60.294	-0.001	-0.001	0.000	0.000	0.000	0.000
299	H	104	GLY	0	-0.016	0.003	63.838	0.000	0.000	0.000	0.000	0.000	0.000
300	H	105	GLN	0	0.022	0.004	65.976	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	67.557	0.001	0.001	0.000	0.000	0.000	0.000
303	H	108	LEU	0	0.015	-0.004	69.440	0.000	0.000	0.000	0.000	0.000	0.000
304	H	109	VAL	0	-0.034	-0.021	67.406	0.000	0.000	0.000	0.000	0.000	0.000
305	H	110	THR	0	-0.038	-0.008	70.303	0.000	0.000	0.000	0.000	0.000	0.000
306	H	111	VAL	0	0.021	-0.001	66.773	0.000	0.000	0.000	0.000	0.000	0.000
307	H	112	SER	0	-0.003	0.020	69.906	0.000	0.000	0.000	0.000	0.000	0.000
308	L	2	SER	0	-0.002	-0.022	52.084	0.000	0.000	0.000	0.000	0.000	0.000
309	L	3	ALA	0	0.035	0.030	53.060	-0.001	-0.001	0.000	0.000	0.000	0.000
310	L	4	LEU	0	-0.009	-0.004	53.499	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	0.012	60.037	0.000	0.000	0.000	0.000	0.000	0.000
313	L	7	PRO	0	0.013	0.021	62.752	0.000	0.000	0.000	0.000	0.000	0.000
314	L	8	PRO	0	0.020	0.001	66.293	0.000	0.000	0.000	0.000	0.000	0.000
315	L	9	SER	0	-0.047	-0.028	68.169	0.000	0.000	0.000	0.000	0.000	0.000
316	L	11	ALA	0	0.001	0.000	68.795	0.000	0.000	0.000	0.000	0.000	0.000
317	L	12	SER	0	-0.023	-0.036	70.882	0.000	0.000	0.000	0.000	0.000	0.000
318	L	13	GLY	0	0.010	-0.012	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	-0.032	-0.012	77.274	0.000	0.000	0.000	0.000	0.000	0.000
322	L	17	GLN	0	-0.037	-0.013	74.870	0.000	0.000	0.000	0.000	0.000	0.000
323	L	18	SER	0	-0.068	-0.056	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	-0.025	-0.010	64.205	0.000	0.000	0.000	0.000	0.000	0.000
326	L	21	ILE	0	0.010	0.016	64.959	0.000	0.000	0.000	0.000	0.000	0.000
327	L	22	SER	0	0.009	-0.006	61.402	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	-0.044	56.843	0.000	0.000	0.000	0.000	0.000	0.000
330	L	25	GLY	0	0.095	0.041	53.865	0.000	0.000	0.000	0.000	0.000	0.000
331	L	26	THR	0	0.011	0.015	48.679	0.001	0.001	0.000	0.000	0.000	0.000
332	L	27	SER	0	0.021	0.007	47.025	-0.001	-0.001	0.000	0.000	0.000	0.000
333	L	27	SER	0	-0.042	-0.008	44.840	0.000	0.000	0.000	0.000	0.000	0.000
334	L	27	ASP	-1	-0.761	-0.873	44.984	-0.033	-0.033	0.000	0.000	0.000	0.000
335	L	27	VAL	0	-0.022	0.010	47.493	0.000	0.000	0.000	0.000	0.000	0.000
336	L	28	GLY	0	-0.011	-0.002	46.999	0.002	0.002	0.000	0.000	0.000	0.000
337	L	29	GLY	0	-0.022	-0.010	43.578	-0.001	-0.001	0.000	0.000	0.000	0.000
338	L	30	TYR	0	-0.048	-0.038	43.535	0.000	0.000	0.000	0.000	0.000	0.000
339	L	31	LYS	1	0.856	0.921	45.206	0.028	0.028	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	0.023	49.562	-0.001	-0.001	0.000	0.000	0.000	0.000
342	L	34	SER	0	-0.055	-0.046	52.710	0.000	0.000	0.000	0.000	0.000	0.000
343	L	35	TRP	0	0.040	0.004	56.002	0.000	0.000	0.000	0.000	0.000	0.000
344	L	36	TYR	0	-0.012	-0.014	57.499	0.000	0.000	0.000	0.000	0.000	0.000
345	L	37	GLN	0	0.020	0.009	62.429	0.000	0.000	0.000	0.000	0.000	0.000
346	L	38	GLN	0	-0.029	-0.009	66.262	-0.001	-0.001	0.000	0.000	0.000	0.000
347	L	39	HIS	0	0.100	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	72.497	-0.001	-0.001	0.000	0.000	0.000	0.000
349	L	41	GLY	0	0.011	0.013	73.126	0.000	0.000	0.000	0.000	0.000	0.000
350	L	42	LYS	0	-0.080	-0.020	68.973	0.000	0.000	0.000	0.000	0.000	0.000
351	L	43	ALA	0	0.041	0.023	66.917	0.000	0.000	0.000	0.000	0.000	0.000
352	L	44	PRO	0	-0.026	-0.020	63.469	0.000	0.000	0.000	0.000	0.000	0.000
353	L	45	LYS	1	0.906	0.970	63.937	0.018	0.018	0.000	0.000	0.000	0.000
354	L	46	LEU	0	-0.022	0.019	58.281	0.000	0.000	0.000	0.000	0.000	0.000
355	L	47	MET	0	-0.078	-0.026	61.218	0.001	0.001	0.000	0.000	0.000	0.000
356	L	48	ILE	0	-0.012	0.005	57.653	0.000	0.000	0.000	0.000	0.000	0.000
357	L	49	TYR	0	0.075	0.034	53.917	-0.001	-0.001	0.000	0.000	0.000	0.000
358	L	50	GLU	-1	-0.837	-0.904	49.424	-0.027	-0.027	0.000	0.000	0.000	0.000
359	L	51	VAL	0	-0.015	0.010	52.551	0.000	0.000	0.000	0.000	0.000	0.000
360	L	52	SER	0	-0.081	-0.042	52.623	0.001	0.001	0.000	0.000	0.000	0.000
361	L	53	LYS	1	0.889	0.931	51.055	0.025	0.025	0.000	0.000	0.000	0.000
362	L	54	ARG	1	0.863	0.910	56.439	0.016	0.016	0.000	0.000	0.000	0.000
363	L	55	PRO	0	0.019	0.012	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	63.966	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	65.677	-0.014	-0.014	0.000	0.000	0.000	0.000
369	L	61	ARG	1	0.674	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	64.455	0.000	0.000	0.000	0.000	0.000	0.000
371	L	63	SER	0	0.024	-0.005	60.245	0.000	0.000	0.000	0.000	0.000	0.000
372	L	64	GLY	0	-0.008	0.029	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	49.285	0.026	0.026	0.000	0.000	0.000	0.000
375	L	67	SER	0	0.019	0.028	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	-0.008	-0.021	51.193	-0.002	-0.002	0.000	0.000	0.000	0.000
378	L	70	THR	0	-0.025	-0.016	52.520	0.000	0.000	0.000	0.000	0.000	0.000
379	L	71	ALA	0	-0.014	-0.003	55.685	0.001	0.001	0.000	0.000	0.000	0.000
380	L	72	SER	0	-0.021	-0.027	57.254	0.000	0.000	0.000	0.000	0.000	0.000
381	L	73	LEU	0	-0.007	0.017	60.766	0.000	0.000	0.000	0.000	0.000	0.000
382	L	74	THR	0	0.034	-0.006	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	0.008	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	72.913	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	-0.856	-0.896	74.057	-0.014	-0.014	0.000	0.000	0.000	0.000
390	L	82	ASP	-1	-0.795	-0.901	71.887	-0.014	-0.014	0.000	0.000	0.000	0.000
391	L	83	GLU	-1	-0.967	-0.977	73.139	-0.012	-0.012	0.000	0.000	0.000	0.000
392	L	84	ALA	0	-0.005	0.002	70.933	0.000	0.000	0.000	0.000	0.000	0.000
393	L	85	ASP	-1	-0.901	-0.952	69.142	-0.017	-0.017	0.000	0.000	0.000	0.000
394	L	86	TYR	0	0.065	0.023	65.156	0.000	0.000	0.000	0.000	0.000	0.000
395	L	87	TYR	0	-0.026	0.032	62.430	-0.001	-0.001	0.000	0.000	0.000	0.000
396	L	89	SER	0	0.034	0.018	55.528	-0.001	-0.001	0.000	0.000	0.000	0.000
397	L	90	SER	0	0.015	0.007	50.797	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	-0.830	-0.905	46.832	-0.037	-0.037	0.000	0.000	0.000	0.000
400	L	93	GLY	0	0.041	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	42.372	-0.005	-0.005	0.000	0.000	0.000	0.000
402	L	95	ASN	0	-0.007	-0.013	43.059	0.003	0.003	0.000	0.000	0.000	0.000
403	L	95	ASN	0	0.034	0.037	44.368	-0.001	-0.001	0.000	0.000	0.000	0.000
404	L	95	PHE	0	0.022	0.018	46.181	0.002	0.002	0.000	0.000	0.000	0.000
405	L	96	VAL	0	-0.004	0.008	49.061	0.000	0.000	0.000	0.000	0.000	0.000
406	L	97	VAL	0	-0.016	-0.006	51.270	0.001	0.001	0.000	0.000	0.000	0.000
407	L	98	PHE	0	0.044	-0.002	53.780	0.001	0.001	0.000	0.000	0.000	0.000
408	L	99	GLY	0	-0.015	0.000	57.429	0.000	0.000	0.000	0.000	0.000	0.000
409	L	100	GLY	0	-0.010	-0.004	60.049	0.000	0.000	0.000	0.000	0.000	0.000
410	L	101	GLY	0	0.027	-0.019	62.702	0.000	0.000	0.000	0.000	0.000	0.000
411	L	102	THR	0	-0.086	-0.058	64.729	0.000	0.000	0.000	0.000	0.000	0.000
412	L	103	LYS	1	0.895	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	0.013	0.023	71.483	0.000	0.000	0.000	0.000	0.000	0.000
415	L	106	VAL	0	0.023	0.029	74.265	0.000	0.000	0.000	0.000	0.000	0.000
416	L	111	LEU	0	-0.045	-0.005	76.544	0.000	0.000	0.000	0.000	0.000	0.000
417	L	112	GLY	0	0.038	0.016	79.989	0.000	0.000	0.000	0.000	0.000	0.000

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