FMO DATABASE

FMODB ID: R12L8

Calculation Name: 7CHH-CJK-EM167

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 7CHH

Chain ID: CJK

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2020-10-19

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	425
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7062288.92353
FMO2-HF: Nuclear repulsion	6894782.93851
FMO2-HF: Total energy	-167505.98502
FMO2-MP2: Total energy	-167991.275591

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Antigen and antibody binding energy (frag 1-191 : frag 192-425)

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.
-235.7510	-209.9733	120.9247	-55.8308	-90.8716	0.2807

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.
-1.142	0.848	0.691	-1.006	-1.674	0.001

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 : 0.008 / q_NPA : -0.013

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	0.052	0.025	3.862	0.115	1.284	-0.009	-0.433	-0.726	0.002
4	C	361	CYS	0	-0.068	-0.003	5.529	0.454	0.454	0.000	0.000	0.000	0.000
5	C	337	PRO	0	-0.003	0.013	9.102	-0.114	-0.114	0.000	0.000	0.000	0.000
6	C	338	PHE	0	0.054	0.003	11.141	0.014	0.014	0.000	0.000	0.000	0.000
7	C	339	GLY	0	0.018	0.017	14.265	-0.015	-0.015	0.000	0.000	0.000	0.000
8	C	340	GLU	-1	-0.878	-0.958	14.668	0.124	0.124	0.000	0.000	0.000	0.000
9	C	341	VAL	0	-0.072	-0.027	17.008	0.006	0.006	0.000	0.000	0.000	0.000
10	C	342	PHE	0	-0.010	-0.018	17.499	-0.007	-0.007	0.000	0.000	0.000	0.000
11	C	343	ASN	0	-0.026	-0.011	18.700	-0.007	-0.007	0.000	0.000	0.000	0.000
12	C	344	ALA	0	0.016	0.024	21.531	0.004	0.004	0.000	0.000	0.000	0.000
13	C	345	THR	0	0.019	-0.002	22.859	-0.005	-0.005	0.000	0.000	0.000	0.000
14	C	346	ARG	1	0.945	0.980	26.351	-0.068	-0.068	0.000	0.000	0.000	0.000
15	C	347	PHE	0	0.026	0.015	23.344	0.006	0.006	0.000	0.000	0.000	0.000
16	C	348	ALA	0	-0.014	0.002	27.900	-0.003	-0.003	0.000	0.000	0.000	0.000
17	C	349	SER	0	0.036	0.000	30.042	-0.004	-0.004	0.000	0.000	0.000	0.000
18	C	350	VAL	0	-0.007	-0.003	31.807	0.003	0.003	0.000	0.000	0.000	0.000
19	C	351	TYR	0	0.007	0.003	32.785	0.001	0.001	0.000	0.000	0.000	0.000
20	C	352	ALA	0	-0.051	-0.017	32.473	0.002	0.002	0.000	0.000	0.000	0.000
21	C	353	TRP	0	0.024	0.021	25.157	0.005	0.005	0.000	0.000	0.000	0.000
22	C	354	ASN	0	0.032	0.015	24.666	0.003	0.003	0.000	0.000	0.000	0.000
23	C	355	ARG	1	0.852	0.905	21.955	-0.108	-0.108	0.000	0.000	0.000	0.000
24	C	356	LYS	1	0.916	0.961	14.518	-0.266	-0.266	0.000	0.000	0.000	0.000
25	C	357	ARG	1	0.884	0.944	15.882	-0.242	-0.242	0.000	0.000	0.000	0.000
26	C	358	ILE	0	-0.002	0.000	11.892	0.024	0.024	0.000	0.000	0.000	0.000
27	C	359	SER	0	0.016	-0.026	11.818	-0.090	-0.090	0.000	0.000	0.000	0.000
28	C	360	ASN	0	0.007	0.017	8.033	-0.041	-0.041	0.000	0.000	0.000	0.000
29	C	362	VAL	0	0.046	0.031	2.502	-1.058	-0.217	0.701	-0.572	-0.970	-0.001
30	C	363	ALA	0	-0.005	-0.022	5.261	-0.472	-0.492	-0.001	-0.001	0.022	0.000
31	C	364	ASP	-1	-0.775	-0.852	8.629	-0.335	-0.335	0.000	0.000	0.000	0.000
32	C	365	TYR	0	0.029	-0.007	10.096	0.055	0.055	0.000	0.000	0.000	0.000
33	C	366	SER	0	-0.083	-0.059	13.102	0.022	0.022	0.000	0.000	0.000	0.000
34	C	367	VAL	0	0.000	-0.016	13.179	0.028	0.028	0.000	0.000	0.000	0.000
35	C	368	LEU	0	-0.063	-0.022	15.029	0.026	0.026	0.000	0.000	0.000	0.000
36	C	369	TYR	0	0.009	-0.001	17.558	0.015	0.015	0.000	0.000	0.000	0.000
37	C	370	ASN	0	-0.023	-0.009	17.841	0.017	0.017	0.000	0.000	0.000	0.000
38	C	371	SER	0	0.006	0.007	20.345	-0.002	-0.002	0.000	0.000	0.000	0.000
39	C	372	ALA	0	-0.002	-0.004	22.115	0.007	0.007	0.000	0.000	0.000	0.000
40	C	373	SER	0	-0.034	-0.014	23.534	0.006	0.006	0.000	0.000	0.000	0.000
41	C	374	PHE	0	-0.019	-0.015	20.024	0.008	0.008	0.000	0.000	0.000	0.000
42	C	375	SER	0	0.013	0.009	25.611	-0.002	-0.002	0.000	0.000	0.000	0.000
43	C	376	THR	0	-0.086	-0.045	27.516	0.001	0.001	0.000	0.000	0.000	0.000
44	C	377	PHE	0	0.071	0.023	19.045	0.004	0.004	0.000	0.000	0.000	0.000
45	C	378	LYS	1	0.866	0.951	25.204	-0.021	-0.021	0.000	0.000	0.000	0.000
46	C	432	CYS	0	-0.135	-0.080	21.268	-0.008	-0.008	0.000	0.000	0.000	0.000
47	C	380	TYR	0	0.091	0.045	24.558	-0.005	-0.005	0.000	0.000	0.000	0.000
48	C	381	GLY	0	0.045	0.023	24.111	0.007	0.007	0.000	0.000	0.000	0.000
49	C	382	VAL	0	-0.008	-0.005	19.386	-0.002	-0.002	0.000	0.000	0.000	0.000
50	C	383	SER	0	-0.002	-0.002	21.669	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	384	PRO	0	0.038	0.007	19.895	0.001	0.001	0.000	0.000	0.000	0.000
52	C	385	THR	0	-0.007	-0.012	18.596	-0.005	-0.005	0.000	0.000	0.000	0.000
53	C	386	LYS	1	0.851	0.926	17.695	0.074	0.074	0.000	0.000	0.000	0.000
54	C	387	LEU	0	0.007	0.014	15.396	0.004	0.004	0.000	0.000	0.000	0.000
55	C	388	ASN	0	0.001	-0.004	12.010	0.061	0.061	0.000	0.000	0.000	0.000
56	C	389	ASP	-1	-0.833	-0.911	11.567	-0.137	-0.137	0.000	0.000	0.000	0.000
57	C	390	LEU	0	-0.049	-0.007	13.971	0.010	0.010	0.000	0.000	0.000	0.000
58	C	525	CYS	0	-0.007	-0.009	8.307	-0.107	-0.107	0.000	0.000	0.000	0.000
59	C	392	PHE	0	0.038	0.009	13.122	-0.042	-0.042	0.000	0.000	0.000	0.000
60	C	393	THR	0	0.014	0.005	13.356	0.083	0.083	0.000	0.000	0.000	0.000
61	C	394	ASN	0	-0.136	-0.077	14.060	0.067	0.067	0.000	0.000	0.000	0.000
62	C	395	VAL	0	0.044	0.027	14.075	-0.039	-0.039	0.000	0.000	0.000	0.000
63	C	396	TYR	0	-0.002	0.009	16.392	0.025	0.025	0.000	0.000	0.000	0.000
64	C	397	ALA	0	0.041	0.021	17.951	-0.014	-0.014	0.000	0.000	0.000	0.000
65	C	398	ASP	-1	-0.751	-0.816	19.844	0.096	0.096	0.000	0.000	0.000	0.000
66	C	399	SER	0	-0.011	-0.002	23.160	-0.007	-0.007	0.000	0.000	0.000	0.000
67	C	400	PHE	0	-0.013	-0.017	25.068	0.001	0.001	0.000	0.000	0.000	0.000
68	C	401	VAL	0	0.023	0.018	28.664	-0.003	-0.003	0.000	0.000	0.000	0.000
69	C	402	ILE	0	-0.033	-0.011	31.353	0.001	0.001	0.000	0.000	0.000	0.000
70	C	403	ARG	1	0.882	0.941	34.058	-0.017	-0.017	0.000	0.000	0.000	0.000
71	C	404	GLY	0	0.056	0.022	34.432	0.001	0.001	0.000	0.000	0.000	0.000
72	C	405	ASP	-1	-0.860	-0.953	35.502	0.010	0.010	0.000	0.000	0.000	0.000
73	C	406	GLU	-1	-0.860	-0.891	36.606	0.015	0.015	0.000	0.000	0.000	0.000
74	C	407	VAL	0	0.014	0.010	30.327	0.003	0.003	0.000	0.000	0.000	0.000
75	C	408	ARG	1	0.897	0.938	32.293	-0.012	-0.012	0.000	0.000	0.000	0.000
76	C	409	GLN	0	-0.039	-0.035	34.601	0.002	0.002	0.000	0.000	0.000	0.000
77	C	410	ILE	0	-0.014	0.012	28.772	0.003	0.003	0.000	0.000	0.000	0.000
78	C	411	ALA	0	0.004	-0.018	30.350	-0.002	-0.002	0.000	0.000	0.000	0.000
79	C	412	PRO	0	0.030	0.029	29.402	0.002	0.002	0.000	0.000	0.000	0.000
80	C	413	GLY	0	0.062	0.045	32.161	-0.003	-0.003	0.000	0.000	0.000	0.000
81	C	414	GLN	0	-0.108	-0.046	35.321	-0.004	-0.004	0.000	0.000	0.000	0.000
82	C	415	THR	0	0.007	-0.004	37.076	0.002	0.002	0.000	0.000	0.000	0.000
83	C	416	GLY	0	0.020	0.008	39.792	-0.001	-0.001	0.000	0.000	0.000	0.000
84	C	417	LYS	1	0.822	0.930	39.931	-0.020	-0.020	0.000	0.000	0.000	0.000
85	C	418	ILE	0	0.025	0.006	34.346	0.002	0.002	0.000	0.000	0.000	0.000
86	C	419	ALA	0	0.045	0.030	35.123	0.003	0.003	0.000	0.000	0.000	0.000
87	C	420	ASP	-1	-0.782	-0.895	36.203	0.026	0.026	0.000	0.000	0.000	0.000
88	C	421	TYR	0	-0.046	-0.034	38.889	0.000	0.000	0.000	0.000	0.000	0.000
89	C	422	ASN	0	-0.063	-0.023	35.184	0.002	0.002	0.000	0.000	0.000	0.000
90	C	423	TYR	0	-0.005	-0.051	26.075	0.002	0.002	0.000	0.000	0.000	0.000
91	C	424	LYS	1	0.889	0.965	32.815	-0.030	-0.030	0.000	0.000	0.000	0.000
92	C	425	LEU	0	-0.016	-0.006	27.185	0.006	0.006	0.000	0.000	0.000	0.000
93	C	426	PRO	0	-0.001	-0.003	28.848	-0.003	-0.003	0.000	0.000	0.000	0.000
94	C	427	ASP	-1	-0.870	-0.967	30.930	0.026	0.026	0.000	0.000	0.000	0.000
95	C	428	ASP	-1	-0.926	-0.953	29.896	0.038	0.038	0.000	0.000	0.000	0.000
96	C	429	PHE	0	-0.066	-0.034	23.910	0.004	0.004	0.000	0.000	0.000	0.000
97	C	430	THR	0	0.022	0.022	21.585	-0.008	-0.008	0.000	0.000	0.000	0.000
98	C	431	GLY	0	0.023	0.007	20.882	0.015	0.015	0.000	0.000	0.000	0.000
99	C	433	VAL	0	0.012	0.022	22.419	0.008	0.008	0.000	0.000	0.000	0.000
100	C	434	ILE	0	-0.007	0.008	20.769	-0.008	-0.008	0.000	0.000	0.000	0.000
101	C	435	ALA	0	0.005	-0.009	24.716	0.006	0.006	0.000	0.000	0.000	0.000
102	C	436	TRP	0	0.017	0.010	22.892	-0.006	-0.006	0.000	0.000	0.000	0.000
103	C	437	ASN	0	-0.012	-0.002	28.106	0.005	0.005	0.000	0.000	0.000	0.000
104	C	438	SER	0	0.044	-0.008	29.656	-0.002	-0.002	0.000	0.000	0.000	0.000
105	C	439	ASN	0	0.033	0.026	31.343	0.004	0.004	0.000	0.000	0.000	0.000
106	C	440	ASN	0	-0.016	-0.009	31.207	0.001	0.001	0.000	0.000	0.000	0.000
107	C	441	LEU	0	-0.021	0.003	28.353	0.001	0.001	0.000	0.000	0.000	0.000
108	C	442	ASP	-1	-0.762	-0.807	30.959	0.034	0.034	0.000	0.000	0.000	0.000
109	C	443	SER	0	-0.035	-0.032	34.192	0.001	0.001	0.000	0.000	0.000	0.000
110	C	444	LYS	1	0.910	0.952	37.837	-0.026	-0.026	0.000	0.000	0.000	0.000
111	C	445	VAL	0	0.040	0.008	40.538	0.000	0.000	0.000	0.000	0.000	0.000
112	C	446	GLY	0	0.030	0.020	44.266	0.001	0.001	0.000	0.000	0.000	0.000
113	C	447	GLY	0	0.022	0.030	43.066	0.000	0.000	0.000	0.000	0.000	0.000
114	C	448	ASN	0	-0.078	-0.058	36.076	0.002	0.002	0.000	0.000	0.000	0.000
115	C	449	TYR	0	0.009	-0.001	39.748	0.001	0.001	0.000	0.000	0.000	0.000
116	C	450	ASN	0	-0.046	-0.019	36.689	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	451	TYR	0	-0.033	-0.031	31.147	0.003	0.003	0.000	0.000	0.000	0.000
118	C	452	LEU	0	-0.042	-0.014	36.294	-0.003	-0.003	0.000	0.000	0.000	0.000
119	C	453	TYR	0	-0.008	-0.004	36.597	0.002	0.002	0.000	0.000	0.000	0.000
120	C	454	ARG	1	0.830	0.921	38.382	-0.038	-0.038	0.000	0.000	0.000	0.000
121	C	455	LEU	0	-0.006	0.008	40.708	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	456	PHE	0	-0.010	-0.006	43.728	-0.001	-0.001	0.000	0.000	0.000	0.000
123	C	457	ARG	1	0.836	0.881	39.722	-0.033	-0.033	0.000	0.000	0.000	0.000
124	C	458	LYS	1	0.914	0.956	44.804	-0.028	-0.028	0.000	0.000	0.000	0.000
125	C	459	SER	0	-0.008	-0.008	42.366	-0.001	-0.001	0.000	0.000	0.000	0.000
126	C	460	ASN	0	-0.021	-0.008	40.637	0.001	0.001	0.000	0.000	0.000	0.000
127	C	461	LEU	0	-0.035	0.002	35.089	0.000	0.000	0.000	0.000	0.000	0.000
128	C	462	LYS	1	0.854	0.914	35.281	-0.042	-0.042	0.000	0.000	0.000	0.000
129	C	463	PRO	0	0.040	0.018	31.425	0.002	0.002	0.000	0.000	0.000	0.000
130	C	464	PHE	0	-0.032	-0.034	25.658	0.003	0.003	0.000	0.000	0.000	0.000
131	C	465	GLU	-1	-0.853	-0.886	29.655	0.051	0.051	0.000	0.000	0.000	0.000
132	C	466	ARG	1	0.847	0.910	26.947	-0.068	-0.068	0.000	0.000	0.000	0.000
133	C	467	ASP	-1	-0.773	-0.867	33.385	0.042	0.042	0.000	0.000	0.000	0.000
134	C	468	ILE	0	0.048	0.019	33.531	-0.002	-0.002	0.000	0.000	0.000	0.000
135	C	469	SER	0	-0.023	-0.007	36.619	-0.002	-0.002	0.000	0.000	0.000	0.000
136	C	470	THR	0	0.066	0.010	40.332	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	471	GLU	-1	-0.898	-0.918	43.097	0.027	0.027	0.000	0.000	0.000	0.000
138	C	472	ILE	0	-0.029	-0.014	46.218	0.000	0.000	0.000	0.000	0.000	0.000
139	C	473	TYR	0	-0.020	-0.014	47.759	0.000	0.000	0.000	0.000	0.000	0.000
140	C	474	GLN	0	0.026	-0.001	49.598	0.000	0.000	0.000	0.000	0.000	0.000
141	C	475	ALA	0	-0.049	-0.023	52.706	0.000	0.000	0.000	0.000	0.000	0.000
142	C	476	GLY	0	0.001	0.008	54.174	-0.001	-0.001	0.000	0.000	0.000	0.000
143	C	477	SER	0	0.026	0.002	57.591	0.001	0.001	0.000	0.000	0.000	0.000
144	C	478	THR	0	-0.030	-0.017	60.267	0.000	0.000	0.000	0.000	0.000	0.000
145	C	479	PRO	0	0.034	0.020	57.469	0.001	0.001	0.000	0.000	0.000	0.000
146	C	488	CYS	0	0.024	0.038	54.058	0.000	0.000	0.000	0.000	0.000	0.000
147	C	481	ASN	0	-0.009	-0.001	55.605	0.001	0.001	0.000	0.000	0.000	0.000
148	C	482	GLY	0	0.001	-0.004	52.286	0.000	0.000	0.000	0.000	0.000	0.000
149	C	483	VAL	0	0.034	0.021	53.210	0.001	0.001	0.000	0.000	0.000	0.000
150	C	484	GLU	-1	-0.802	-0.886	51.089	0.022	0.022	0.000	0.000	0.000	0.000
151	C	485	GLY	0	0.029	0.008	54.279	-0.001	-0.001	0.000	0.000	0.000	0.000
152	C	486	PHE	0	0.004	0.004	56.152	0.000	0.000	0.000	0.000	0.000	0.000
153	C	487	ASN	0	-0.014	-0.015	56.459	0.000	0.000	0.000	0.000	0.000	0.000
154	C	489	TYR	0	0.072	0.042	50.560	0.000	0.000	0.000	0.000	0.000	0.000
155	C	490	PHE	0	0.081	0.034	43.846	0.001	0.001	0.000	0.000	0.000	0.000
156	C	491	PRO	0	-0.046	-0.014	43.967	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	492	LEU	0	-0.003	-0.001	39.543	0.000	0.000	0.000	0.000	0.000	0.000
158	C	493	GLN	0	0.035	-0.003	42.514	0.000	0.000	0.000	0.000	0.000	0.000
159	C	494	SER	0	0.007	-0.018	40.270	0.000	0.000	0.000	0.000	0.000	0.000
160	C	495	TYR	0	0.003	-0.010	35.668	-0.002	-0.002	0.000	0.000	0.000	0.000
161	C	496	GLY	0	-0.010	0.022	40.816	-0.002	-0.002	0.000	0.000	0.000	0.000
162	C	497	PHE	0	-0.007	-0.016	35.810	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	498	GLN	0	0.084	0.032	40.435	0.001	0.001	0.000	0.000	0.000	0.000
164	C	499	PRO	0	-0.017	-0.008	40.393	-0.001	-0.001	0.000	0.000	0.000	0.000
165	C	500	THR	0	0.008	-0.002	41.442	-0.001	-0.001	0.000	0.000	0.000	0.000
166	C	501	ASN	0	-0.007	0.016	42.618	-0.001	-0.001	0.000	0.000	0.000	0.000
167	C	502	GLY	0	0.065	0.031	42.560	-0.001	-0.001	0.000	0.000	0.000	0.000
168	C	503	VAL	0	0.021	-0.010	37.214	0.001	0.001	0.000	0.000	0.000	0.000
169	C	504	GLY	0	0.031	0.030	37.834	0.001	0.001	0.000	0.000	0.000	0.000
170	C	505	TYR	0	-0.021	-0.028	38.722	0.002	0.002	0.000	0.000	0.000	0.000
171	C	506	GLN	0	-0.013	0.015	36.552	0.003	0.003	0.000	0.000	0.000	0.000
172	C	507	PRO	0	-0.031	-0.009	33.597	0.000	0.000	0.000	0.000	0.000	0.000
173	C	508	TYR	0	0.019	-0.008	30.848	-0.002	-0.002	0.000	0.000	0.000	0.000
174	C	509	ARG	1	0.766	0.864	26.020	-0.034	-0.034	0.000	0.000	0.000	0.000
175	C	510	VAL	0	-0.014	-0.010	26.938	-0.004	-0.004	0.000	0.000	0.000	0.000
176	C	511	VAL	0	0.004	-0.003	20.452	0.007	0.007	0.000	0.000	0.000	0.000
177	C	512	VAL	0	-0.032	-0.017	23.322	-0.008	-0.008	0.000	0.000	0.000	0.000
178	C	513	LEU	0	0.018	0.018	16.426	0.014	0.014	0.000	0.000	0.000	0.000
179	C	514	SER	0	-0.013	-0.016	19.778	-0.018	-0.018	0.000	0.000	0.000	0.000
180	C	515	PHE	0	0.008	-0.014	15.945	0.022	0.022	0.000	0.000	0.000	0.000
181	C	516	GLU	-1	-0.799	-0.872	18.524	0.123	0.123	0.000	0.000	0.000	0.000
182	C	517	LEU	0	0.002	-0.009	18.276	0.020	0.020	0.000	0.000	0.000	0.000
183	C	518	LEU	0	0.033	0.021	19.975	-0.016	-0.016	0.000	0.000	0.000	0.000
184	C	519	HIS	0	0.008	0.005	19.380	0.017	0.017	0.000	0.000	0.000	0.000
185	C	520	ALA	0	0.002	-0.008	19.083	-0.013	-0.013	0.000	0.000	0.000	0.000
186	C	521	PRO	0	-0.030	-0.005	14.422	-0.004	-0.004	0.000	0.000	0.000	0.000
187	C	522	ALA	0	0.014	0.001	13.098	0.036	0.036	0.000	0.000	0.000	0.000
188	C	523	THR	0	-0.053	-0.040	9.658	0.045	0.045	0.000	0.000	0.000	0.000
189	C	524	VAL	0	-0.036	-0.012	8.649	0.323	0.323	0.000	0.000	0.000	0.000
190	C	526	GLY	0	0.065	0.055	7.439	0.172	0.172	0.000	0.000	0.000	0.000
191	C	527	PRO	0	-0.044	-0.018	5.836	0.051	0.051	0.000	0.000	0.000	0.000
192	J	1	GLU	-1	-0.925	-0.969	50.296	0.015	0.015	0.000	0.000	0.000	0.000
193	J	2	VAL	0	-0.084	-0.036	50.502	0.001	0.001	0.000	0.000	0.000	0.000
194	J	3	GLN	0	0.052	0.013	50.208	0.000	0.000	0.000	0.000	0.000	0.000
195	J	4	LEU	0	-0.058	-0.040	50.024	0.001	0.001	0.000	0.000	0.000	0.000
196	J	5	LEU	0	0.019	0.015	50.498	-0.001	-0.001	0.000	0.000	0.000	0.000
197	J	6	GLU	-1	-0.738	-0.878	50.950	0.021	0.021	0.000	0.000	0.000	0.000
198	J	7	SER	0	-0.027	-0.017	50.365	-0.001	-0.001	0.000	0.000	0.000	0.000
199	J	8	GLY	0	0.040	0.025	52.251	0.001	0.001	0.000	0.000	0.000	0.000
200	J	9	GLY	0	0.022	0.006	53.990	0.000	0.000	0.000	0.000	0.000	0.000
201	J	10	GLY	0	0.051	0.015	57.143	0.000	0.000	0.000	0.000	0.000	0.000
202	J	11	VAL	0	-0.017	0.003	60.156	0.000	0.000	0.000	0.000	0.000	0.000
203	J	12	VAL	0	-0.017	-0.001	57.582	0.001	0.001	0.000	0.000	0.000	0.000
204	J	13	GLN	0	0.022	0.018	60.377	-0.001	-0.001	0.000	0.000	0.000	0.000
205	J	14	PRO	0	0.016	-0.004	60.329	0.001	0.001	0.000	0.000	0.000	0.000
206	J	15	GLY	0	-0.022	-0.018	59.927	0.000	0.000	0.000	0.000	0.000	0.000
207	J	16	GLY	0	-0.007	0.007	56.600	0.001	0.001	0.000	0.000	0.000	0.000
208	J	17	SER	0	-0.074	-0.065	51.746	0.001	0.001	0.000	0.000	0.000	0.000
209	J	18	LEU	0	0.036	0.010	53.069	-0.001	-0.001	0.000	0.000	0.000	0.000
210	J	19	ARG	1	0.868	0.933	43.883	-0.030	-0.030	0.000	0.000	0.000	0.000
211	J	20	LEU	0	0.032	0.021	50.902	-0.001	-0.001	0.000	0.000	0.000	0.000
212	J	21	SER	0	-0.058	-0.029	46.589	0.002	0.002	0.000	0.000	0.000	0.000
213	J	96	CYS	0	-0.075	-0.013	47.997	-0.001	-0.001	0.000	0.000	0.000	0.000
214	J	23	ALA	0	0.016	0.015	46.110	0.002	0.002	0.000	0.000	0.000	0.000
215	J	24	ALA	0	0.018	0.013	45.865	-0.001	-0.001	0.000	0.000	0.000	0.000
216	J	25	SER	0	-0.043	-0.017	45.450	0.000	0.000	0.000	0.000	0.000	0.000
217	J	26	GLY	0	0.071	0.042	45.639	0.001	0.001	0.000	0.000	0.000	0.000
218	J	27	PHE	0	0.015	-0.007	46.576	0.000	0.000	0.000	0.000	0.000	0.000
219	J	28	ALA	0	0.045	0.030	43.072	0.001	0.001	0.000	0.000	0.000	0.000
220	J	29	PHE	0	0.018	0.001	41.766	0.001	0.001	0.000	0.000	0.000	0.000
221	J	30	THR	0	-0.009	-0.019	38.058	0.001	0.001	0.000	0.000	0.000	0.000
222	J	31	THR	0	-0.066	-0.023	41.337	0.001	0.001	0.000	0.000	0.000	0.000
223	J	32	TYR	0	0.030	0.021	43.835	-0.001	-0.001	0.000	0.000	0.000	0.000
224	J	33	ALA	0	0.085	0.056	46.689	0.001	0.001	0.000	0.000	0.000	0.000
225	J	34	MET	0	-0.038	-0.017	47.730	-0.001	-0.001	0.000	0.000	0.000	0.000
226	J	35	ASN	0	0.032	0.006	49.706	0.001	0.001	0.000	0.000	0.000	0.000
227	J	36	TRP	0	0.017	0.006	49.659	-0.001	-0.001	0.000	0.000	0.000	0.000
228	J	37	VAL	0	-0.037	-0.028	54.565	0.000	0.000	0.000	0.000	0.000	0.000
229	J	38	ARG	1	0.843	0.920	58.356	-0.019	-0.019	0.000	0.000	0.000	0.000
230	J	39	GLN	0	0.025	0.001	60.891	0.000	0.000	0.000	0.000	0.000	0.000
231	J	40	ALA	0	0.067	0.044	64.345	0.000	0.000	0.000	0.000	0.000	0.000
232	J	41	PRO	0	0.014	0.006	67.093	0.000	0.000	0.000	0.000	0.000	0.000
233	J	42	GLY	0	0.029	0.009	69.719	0.000	0.000	0.000	0.000	0.000	0.000
234	J	43	ARG	1	0.864	0.929	66.714	-0.016	-0.016	0.000	0.000	0.000	0.000
235	J	44	GLY	0	0.060	0.022	68.529	0.000	0.000	0.000	0.000	0.000	0.000
236	J	45	LEU	0	-0.044	-0.015	62.774	0.000	0.000	0.000	0.000	0.000	0.000
237	J	46	GLU	-1	-0.824	-0.884	62.080	0.018	0.018	0.000	0.000	0.000	0.000
238	J	47	TRP	0	-0.001	0.011	54.279	0.000	0.000	0.000	0.000	0.000	0.000
239	J	48	VAL	0	0.009	0.000	55.672	0.000	0.000	0.000	0.000	0.000	0.000
240	J	49	SER	0	0.007	-0.014	51.619	0.001	0.001	0.000	0.000	0.000	0.000
241	J	50	ALA	0	-0.001	0.011	51.517	-0.001	-0.001	0.000	0.000	0.000	0.000
242	J	51	ILE	0	-0.012	0.002	45.186	0.001	0.001	0.000	0.000	0.000	0.000
243	J	52	SER	0	0.053	0.034	43.924	-0.001	-0.001	0.000	0.000	0.000	0.000
244	J	53	ASP	-1	-0.856	-0.938	42.205	0.034	0.034	0.000	0.000	0.000	0.000
245	J	54	GLY	0	-0.019	-0.010	38.913	0.001	0.001	0.000	0.000	0.000	0.000
246	J	55	GLY	0	-0.017	0.004	39.098	0.002	0.002	0.000	0.000	0.000	0.000
247	J	56	GLY	0	0.003	0.004	41.286	0.000	0.000	0.000	0.000	0.000	0.000
248	J	57	SER	0	-0.023	-0.021	41.921	-0.001	-0.001	0.000	0.000	0.000	0.000
249	J	58	ALA	0	-0.008	-0.009	45.669	-0.001	-0.001	0.000	0.000	0.000	0.000
250	J	59	TYR	0	0.001	0.005	47.852	0.000	0.000	0.000	0.000	0.000	0.000
251	J	60	TYR	0	-0.033	-0.041	49.482	0.000	0.000	0.000	0.000	0.000	0.000
252	J	61	ALA	0	0.044	0.028	54.463	0.000	0.000	0.000	0.000	0.000	0.000
253	J	62	ASP	-1	-0.839	-0.941	58.022	0.022	0.022	0.000	0.000	0.000	0.000
254	J	63	SER	0	0.005	0.016	60.573	0.000	0.000	0.000	0.000	0.000	0.000
255	J	64	VAL	0	-0.036	-0.021	56.522	0.000	0.000	0.000	0.000	0.000	0.000
256	J	65	LYS	1	0.850	0.924	54.676	-0.022	-0.022	0.000	0.000	0.000	0.000
257	J	66	GLY	0	0.023	0.019	52.210	0.000	0.000	0.000	0.000	0.000	0.000
258	J	67	ARG	1	0.856	0.956	53.174	-0.021	-0.021	0.000	0.000	0.000	0.000
259	J	68	PHE	0	0.016	-0.002	52.819	0.000	0.000	0.000	0.000	0.000	0.000
260	J	69	THR	0	0.023	0.027	46.501	0.001	0.001	0.000	0.000	0.000	0.000
261	J	70	ILE	0	0.022	0.014	46.828	0.000	0.000	0.000	0.000	0.000	0.000
262	J	71	SER	0	-0.021	-0.014	42.402	0.002	0.002	0.000	0.000	0.000	0.000
263	J	72	ARG	1	0.825	0.908	42.046	-0.036	-0.036	0.000	0.000	0.000	0.000
264	J	73	ASP	-1	-0.726	-0.818	37.773	0.044	0.044	0.000	0.000	0.000	0.000
265	J	74	ASN	0	-0.014	-0.026	37.343	-0.001	-0.001	0.000	0.000	0.000	0.000
266	J	75	SER	0	-0.119	-0.070	34.476	0.001	0.001	0.000	0.000	0.000	0.000
267	J	76	LYS	1	0.862	0.896	35.689	-0.043	-0.043	0.000	0.000	0.000	0.000
268	J	77	ASN	0	-0.019	0.011	39.124	0.000	0.000	0.000	0.000	0.000	0.000
269	J	78	THR	0	0.033	0.012	41.835	-0.002	-0.002	0.000	0.000	0.000	0.000
270	J	79	LEU	0	-0.025	-0.015	43.223	0.002	0.002	0.000	0.000	0.000	0.000
271	J	80	TYR	0	-0.026	-0.019	40.599	-0.002	-0.002	0.000	0.000	0.000	0.000
272	J	81	LEU	0	0.002	0.007	46.907	0.001	0.001	0.000	0.000	0.000	0.000
273	J	82	GLN	0	0.026	0.023	47.173	0.000	0.000	0.000	0.000	0.000	0.000
274	J	83	MET	0	-0.004	0.018	49.337	0.000	0.000	0.000	0.000	0.000	0.000
275	J	84	ASN	0	0.043	0.026	49.875	0.001	0.001	0.000	0.000	0.000	0.000
276	J	85	SER	0	0.000	0.009	53.894	-0.001	-0.001	0.000	0.000	0.000	0.000
277	J	86	LEU	0	0.010	0.018	56.582	-0.001	-0.001	0.000	0.000	0.000	0.000
278	J	87	ARG	1	0.892	0.931	59.334	-0.017	-0.017	0.000	0.000	0.000	0.000
279	J	88	ALA	0	0.060	0.031	63.054	0.000	0.000	0.000	0.000	0.000	0.000
280	J	89	GLU	-1	-0.826	-0.918	65.968	0.016	0.016	0.000	0.000	0.000	0.000
281	J	90	ASP	-1	-0.874	-0.927	60.539	0.020	0.020	0.000	0.000	0.000	0.000
282	J	91	THR	0	-0.027	-0.006	62.010	0.000	0.000	0.000	0.000	0.000	0.000
283	J	92	ALA	0	-0.021	-0.006	62.449	-0.001	-0.001	0.000	0.000	0.000	0.000
284	J	93	VAL	0	0.005	-0.001	61.394	0.000	0.000	0.000	0.000	0.000	0.000
285	J	94	TYR	0	-0.061	-0.047	56.844	0.001	0.001	0.000	0.000	0.000	0.000
286	J	95	TYR	0	0.042	0.005	56.211	0.000	0.000	0.000	0.000	0.000	0.000
287	J	97	ALA	0	0.048	0.007	53.772	-0.001	-0.001	0.000	0.000	0.000	0.000
288	J	98	LYS	1	0.820	0.913	50.967	-0.020	-0.020	0.000	0.000	0.000	0.000
289	J	99	THR	0	-0.023	-0.017	51.787	-0.001	-0.001	0.000	0.000	0.000	0.000
290	J	100	ARG	1	0.787	0.861	51.792	-0.019	-0.019	0.000	0.000	0.000	0.000
291	J	101	GLY	0	-0.049	-0.015	51.547	0.000	0.000	0.000	0.000	0.000	0.000
292	J	102	ARG	1	0.852	0.897	46.621	-0.024	-0.024	0.000	0.000	0.000	0.000
293	J	103	GLY	0	-0.028	-0.009	48.197	0.001	0.001	0.000	0.000	0.000	0.000
294	J	104	LEU	0	-0.021	-0.018	48.145	0.000	0.000	0.000	0.000	0.000	0.000
295	J	105	TYR	0	-0.028	-0.008	50.560	0.000	0.000	0.000	0.000	0.000	0.000
296	J	106	ASP	-1	-0.735	-0.861	52.434	0.021	0.021	0.000	0.000	0.000	0.000
297	J	107	TYR	0	-0.033	0.004	53.316	-0.001	-0.001	0.000	0.000	0.000	0.000
298	J	108	VAL	0	0.034	0.020	49.412	-0.001	-0.001	0.000	0.000	0.000	0.000
299	J	109	TRP	0	-0.041	-0.028	52.010	0.000	0.000	0.000	0.000	0.000	0.000
300	J	110	GLY	0	0.020	0.008	55.022	-0.001	-0.001	0.000	0.000	0.000	0.000
301	J	111	SER	0	0.023	0.018	56.645	0.000	0.000	0.000	0.000	0.000	0.000
302	J	112	LYS	1	0.834	0.930	55.381	-0.020	-0.020	0.000	0.000	0.000	0.000
303	J	113	ASP	-1	-0.767	-0.876	55.213	0.019	0.019	0.000	0.000	0.000	0.000
304	J	114	TYR	0	-0.039	-0.022	54.884	-0.001	-0.001	0.000	0.000	0.000	0.000
305	J	115	TRP	0	-0.031	-0.034	56.219	0.001	0.001	0.000	0.000	0.000	0.000
306	J	116	GLY	0	0.017	0.022	55.623	0.000	0.000	0.000	0.000	0.000	0.000
307	J	117	GLN	0	-0.058	-0.012	56.222	-0.001	-0.001	0.000	0.000	0.000	0.000
308	J	118	GLY	0	-0.001	-0.003	57.339	-0.001	-0.001	0.000	0.000	0.000	0.000
309	J	119	THR	0	-0.050	-0.024	56.021	-0.001	-0.001	0.000	0.000	0.000	0.000
310	J	120	LEU	0	0.012	0.003	59.351	0.000	0.000	0.000	0.000	0.000	0.000
311	J	121	VAL	0	-0.041	-0.011	57.953	0.000	0.000	0.000	0.000	0.000	0.000
312	J	122	THR	0	-0.015	-0.020	60.906	-0.001	-0.001	0.000	0.000	0.000	0.000
313	J	123	VAL	0	-0.004	-0.004	60.951	0.000	0.000	0.000	0.000	0.000	0.000
314	J	124	SER	0	-0.016	-0.004	63.447	-0.001	-0.001	0.000	0.000	0.000	0.000
315	K	1	ASP	-1	-0.876	-0.930	64.519	0.018	0.018	0.000	0.000	0.000	0.000
316	K	2	ILE	0	-0.047	-0.025	65.069	-0.001	-0.001	0.000	0.000	0.000	0.000
317	K	3	VAL	0	0.010	0.013	68.367	0.000	0.000	0.000	0.000	0.000	0.000
318	K	4	MET	0	0.019	0.019	67.431	0.000	0.000	0.000	0.000	0.000	0.000
319	K	5	THR	0	-0.001	0.003	71.896	0.000	0.000	0.000	0.000	0.000	0.000
320	K	6	GLN	0	0.011	-0.003	72.254	0.000	0.000	0.000	0.000	0.000	0.000
321	K	7	SER	0	-0.024	0.005	75.955	0.000	0.000	0.000	0.000	0.000	0.000
322	K	8	PRO	0	0.019	0.001	79.714	0.000	0.000	0.000	0.000	0.000	0.000
323	K	9	LEU	0	0.057	0.009	76.680	0.000	0.000	0.000	0.000	0.000	0.000
324	K	10	SER	0	-0.026	0.000	78.952	0.000	0.000	0.000	0.000	0.000	0.000
325	K	11	LEU	0	0.014	0.008	79.353	0.000	0.000	0.000	0.000	0.000	0.000
326	K	12	PRO	0	-0.001	-0.008	82.352	0.000	0.000	0.000	0.000	0.000	0.000
327	K	13	VAL	0	0.007	0.012	82.559	0.000	0.000	0.000	0.000	0.000	0.000
328	K	14	THR	0	0.013	0.006	84.870	0.000	0.000	0.000	0.000	0.000	0.000
329	K	15	PRO	0	-0.025	-0.003	83.184	0.000	0.000	0.000	0.000	0.000	0.000
330	K	16	GLY	0	-0.009	-0.012	83.216	0.000	0.000	0.000	0.000	0.000	0.000
331	K	17	GLU	-1	-0.930	-0.961	84.620	0.007	0.007	0.000	0.000	0.000	0.000
332	K	18	PRO	0	-0.030	-0.013	81.793	0.000	0.000	0.000	0.000	0.000	0.000
333	K	19	ALA	0	-0.006	-0.004	79.453	0.000	0.000	0.000	0.000	0.000	0.000
334	K	20	SER	0	-0.045	-0.020	79.286	0.000	0.000	0.000	0.000	0.000	0.000
335	K	21	ILE	0	0.003	-0.001	74.855	0.000	0.000	0.000	0.000	0.000	0.000
336	K	22	SER	0	0.047	0.008	76.101	0.000	0.000	0.000	0.000	0.000	0.000
337	K	93	CYS	0	-0.081	-0.032	68.107	0.000	0.000	0.000	0.000	0.000	0.000
338	K	24	ARG	1	0.798	0.914	73.867	-0.012	-0.012	0.000	0.000	0.000	0.000
339	K	25	SER	0	0.003	-0.010	69.832	0.000	0.000	0.000	0.000	0.000	0.000
340	K	26	SER	0	0.022	-0.014	71.414	0.000	0.000	0.000	0.000	0.000	0.000
341	K	27	GLN	0	-0.018	-0.002	66.148	0.000	0.000	0.000	0.000	0.000	0.000
342	K	28	SER	0	-0.014	-0.004	68.093	0.000	0.000	0.000	0.000	0.000	0.000
343	K	29	LEU	0	-0.006	-0.007	65.328	0.000	0.000	0.000	0.000	0.000	0.000
344	K	30	LEU	0	-0.019	0.006	65.497	0.000	0.000	0.000	0.000	0.000	0.000
345	K	31	HIS	0	0.037	0.025	58.193	0.000	0.000	0.000	0.000	0.000	0.000
346	K	32	SER	0	-0.035	-0.029	60.206	0.000	0.000	0.000	0.000	0.000	0.000
347	K	33	ASN	0	-0.009	-0.020	58.121	-0.001	-0.001	0.000	0.000	0.000	0.000
348	K	34	GLY	0	0.019	0.014	61.335	0.000	0.000	0.000	0.000	0.000	0.000
349	K	35	TYR	0	-0.055	-0.021	59.403	-0.001	-0.001	0.000	0.000	0.000	0.000
350	K	36	ASN	0	0.014	-0.004	64.018	0.000	0.000	0.000	0.000	0.000	0.000
351	K	37	TYR	0	-0.040	-0.029	57.637	0.000	0.000	0.000	0.000	0.000	0.000
352	K	38	LEU	0	-0.012	-0.015	63.513	0.000	0.000	0.000	0.000	0.000	0.000
353	K	39	ASP	-1	-0.838	-0.908	61.312	0.017	0.017	0.000	0.000	0.000	0.000
354	K	40	TRP	0	-0.002	-0.016	64.962	0.000	0.000	0.000	0.000	0.000	0.000
355	K	41	TYR	0	0.033	0.006	61.149	0.000	0.000	0.000	0.000	0.000	0.000
356	K	42	LEU	0	-0.008	0.014	66.839	0.000	0.000	0.000	0.000	0.000	0.000
357	K	43	GLN	0	0.009	0.003	66.481	0.000	0.000	0.000	0.000	0.000	0.000
358	K	44	LYS	1	0.864	0.923	68.190	-0.011	-0.011	0.000	0.000	0.000	0.000
359	K	45	PRO	0	-0.021	-0.017	69.185	0.000	0.000	0.000	0.000	0.000	0.000
360	K	46	GLY	0	0.013	-0.001	68.154	0.000	0.000	0.000	0.000	0.000	0.000
361	K	47	GLN	0	-0.004	0.002	63.379	0.000	0.000	0.000	0.000	0.000	0.000
362	K	48	SER	0	-0.018	-0.017	60.430	0.000	0.000	0.000	0.000	0.000	0.000
363	K	49	PRO	0	-0.034	-0.011	62.589	0.000	0.000	0.000	0.000	0.000	0.000
364	K	50	GLN	0	0.013	0.012	62.164	0.000	0.000	0.000	0.000	0.000	0.000
365	K	51	LEU	0	-0.065	-0.025	60.117	0.000	0.000	0.000	0.000	0.000	0.000
366	K	52	LEU	0	-0.020	-0.009	63.234	0.000	0.000	0.000	0.000	0.000	0.000
367	K	53	ILE	0	-0.026	-0.025	65.835	0.000	0.000	0.000	0.000	0.000	0.000
368	K	54	TYR	0	-0.003	0.006	59.117	0.000	0.000	0.000	0.000	0.000	0.000
369	K	55	LEU	0	0.038	-0.003	59.802	0.000	0.000	0.000	0.000	0.000	0.000
370	K	56	GLY	0	-0.019	-0.002	64.082	0.000	0.000	0.000	0.000	0.000	0.000
371	K	57	SER	0	-0.051	-0.025	66.622	-0.001	-0.001	0.000	0.000	0.000	0.000
372	K	58	ASN	0	-0.028	-0.003	63.459	0.000	0.000	0.000	0.000	0.000	0.000
373	K	59	ARG	1	0.898	0.936	64.388	-0.012	-0.012	0.000	0.000	0.000	0.000
374	K	60	ALA	0	0.045	0.036	61.694	0.001	0.001	0.000	0.000	0.000	0.000
375	K	61	SER	0	-0.025	-0.027	59.037	0.000	0.000	0.000	0.000	0.000	0.000
376	K	62	GLY	0	0.025	0.004	61.120	0.000	0.000	0.000	0.000	0.000	0.000
377	K	63	VAL	0	-0.046	0.001	63.794	0.000	0.000	0.000	0.000	0.000	0.000
378	K	64	PRO	0	0.001	-0.005	66.708	0.000	0.000	0.000	0.000	0.000	0.000
379	K	65	ASP	-1	-0.872	-0.950	70.005	0.010	0.010	0.000	0.000	0.000	0.000
380	K	66	ARG	1	0.767	0.867	71.755	-0.009	-0.009	0.000	0.000	0.000	0.000
381	K	67	PHE	0	0.017	0.023	70.842	0.000	0.000	0.000	0.000	0.000	0.000
382	K	68	SER	0	0.001	0.002	71.488	0.000	0.000	0.000	0.000	0.000	0.000
383	K	69	GLY	0	0.071	0.043	70.989	0.000	0.000	0.000	0.000	0.000	0.000
384	K	70	SER	0	-0.020	-0.030	71.997	0.000	0.000	0.000	0.000	0.000	0.000
385	K	71	GLY	0	0.064	0.029	73.468	0.000	0.000	0.000	0.000	0.000	0.000
386	K	72	SER	0	-0.017	-0.008	71.581	0.000	0.000	0.000	0.000	0.000	0.000
387	K	73	GLY	0	0.051	0.036	70.918	0.000	0.000	0.000	0.000	0.000	0.000
388	K	74	THR	0	0.024	0.004	70.806	0.000	0.000	0.000	0.000	0.000	0.000
389	K	75	ASP	-1	-0.888	-0.927	73.265	0.011	0.011	0.000	0.000	0.000	0.000
390	K	76	PHE	0	0.012	0.006	69.623	0.000	0.000	0.000	0.000	0.000	0.000
391	K	77	THR	0	-0.059	-0.036	74.260	0.000	0.000	0.000	0.000	0.000	0.000
392	K	78	LEU	0	-0.001	0.015	71.729	0.000	0.000	0.000	0.000	0.000	0.000
393	K	79	LYS	1	0.879	0.933	74.520	-0.011	-0.011	0.000	0.000	0.000	0.000
394	K	80	ILE	0	0.023	0.025	75.201	0.000	0.000	0.000	0.000	0.000	0.000
395	K	81	SER	0	-0.021	-0.015	77.274	0.000	0.000	0.000	0.000	0.000	0.000
396	K	82	ARG	1	0.964	0.976	78.144	-0.009	-0.009	0.000	0.000	0.000	0.000
397	K	83	VAL	0	0.027	0.036	78.613	0.000	0.000	0.000	0.000	0.000	0.000
398	K	84	GLU	-1	-0.822	-0.901	76.489	0.008	0.008	0.000	0.000	0.000	0.000
399	K	85	ALA	0	0.006	-0.016	78.654	0.000	0.000	0.000	0.000	0.000	0.000
400	K	86	GLU	-1	-0.851	-0.914	72.434	0.010	0.010	0.000	0.000	0.000	0.000
401	K	87	ASP	-1	-0.797	-0.882	73.604	0.010	0.010	0.000	0.000	0.000	0.000
402	K	88	VAL	0	-0.039	-0.004	75.437	0.000	0.000	0.000	0.000	0.000	0.000
403	K	89	GLY	0	0.043	0.004	72.908	0.000	0.000	0.000	0.000	0.000	0.000
404	K	90	VAL	0	-0.052	-0.017	71.915	0.000	0.000	0.000	0.000	0.000	0.000
405	K	91	TYR	0	0.017	-0.009	70.996	0.001	0.001	0.000	0.000	0.000	0.000
406	K	92	TYR	0	-0.037	-0.003	67.924	0.000	0.000	0.000	0.000	0.000	0.000
407	K	94	MET	0	0.010	0.011	59.555	0.000	0.000	0.000	0.000	0.000	0.000
408	K	95	GLN	0	-0.004	0.005	61.374	0.000	0.000	0.000	0.000	0.000	0.000
409	K	96	ALA	0	0.005	-0.007	58.857	0.000	0.000	0.000	0.000	0.000	0.000
410	K	97	LEU	0	0.008	0.012	58.914	0.001	0.001	0.000	0.000	0.000	0.000
411	K	98	GLN	0	-0.002	-0.024	59.364	0.000	0.000	0.000	0.000	0.000	0.000
412	K	99	THR	0	0.005	0.002	55.792	0.000	0.000	0.000	0.000	0.000	0.000
413	K	100	PRO	0	0.023	0.017	58.087	0.000	0.000	0.000	0.000	0.000	0.000
414	K	101	GLY	0	0.049	0.028	59.691	-0.001	-0.001	0.000	0.000	0.000	0.000
415	K	102	THR	0	-0.050	-0.030	60.971	0.000	0.000	0.000	0.000	0.000	0.000
416	K	103	PHE	0	0.014	-0.006	61.621	0.000	0.000	0.000	0.000	0.000	0.000
417	K	104	GLY	0	0.011	0.002	66.746	0.000	0.000	0.000	0.000	0.000	0.000
418	K	105	GLN	0	-0.059	-0.057	70.167	0.000	0.000	0.000	0.000	0.000	0.000
419	K	106	GLY	0	0.003	0.017	72.420	0.000	0.000	0.000	0.000	0.000	0.000
420	K	107	THR	0	-0.048	-0.034	73.124	0.000	0.000	0.000	0.000	0.000	0.000
421	K	108	ARG	1	0.843	0.894	75.521	-0.010	-0.010	0.000	0.000	0.000	0.000
422	K	109	LEU	0	-0.018	0.004	76.834	0.000	0.000	0.000	0.000	0.000	0.000
423	K	110	GLU	-1	-0.864	-0.915	78.577	0.009	0.009	0.000	0.000	0.000	0.000
424	K	111	ILE	0	0.032	0.020	79.605	0.000	0.000	0.000	0.000	0.000	0.000
425	K	112	LYS	1	0.945	0.977	83.384	-0.008	-0.008	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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