FMO DATABASE

FMODB ID: N3QKQ

Calculation Name: 6XCN-ABD-EM174

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 6XCN

Chain ID: ABD

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6969688.25973
FMO2-HF: Nuclear repulsion	6807106.056271
FMO2-HF: Total energy	-162582.203459
FMO2-MP2: Total energy	-163053.692161

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.
-400.5072	-358.9618	141.2305	-73.4870	-109.2889	-0.1412

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.575	0.806	0.016	-1.037	-1.36	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.003

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	335	LEU	0	0.028	0.026	3.745	-2.020	-0.066	0.002	-0.925	-1.031	0.003
4	A	361	CYS	0	0.008	0.016	5.210	0.807	0.868	-0.002	-0.003	-0.056	0.000
5	A	337	PRO	0	0.031	0.026	8.991	0.124	0.124	0.000	0.000	0.000	0.000
6	A	338	PHE	0	0.028	-0.011	11.251	0.105	0.105	0.000	0.000	0.000	0.000
7	A	339	GLY	0	0.028	0.009	12.382	0.066	0.066	0.000	0.000	0.000	0.000
8	A	340	GLU	-1	-0.918	-0.965	14.045	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	341	VAL	0	-0.096	-0.048	15.928	0.021	0.021	0.000	0.000	0.000	0.000
10	A	342	PHE	0	-0.003	-0.008	16.513	0.017	0.017	0.000	0.000	0.000	0.000
11	A	343	ASN	0	-0.015	-0.010	16.391	0.020	0.020	0.000	0.000	0.000	0.000
12	A	344	ALA	0	0.007	0.025	19.063	0.019	0.019	0.000	0.000	0.000	0.000
13	A	345	THR	0	0.030	0.000	20.932	0.002	0.002	0.000	0.000	0.000	0.000
14	A	346	ARG	1	0.897	0.951	24.081	0.035	0.035	0.000	0.000	0.000	0.000
15	A	347	PHE	0	0.034	0.015	22.499	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	348	ALA	0	-0.005	0.008	26.494	0.008	0.008	0.000	0.000	0.000	0.000
17	A	349	SER	0	-0.020	-0.022	28.715	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	350	VAL	0	0.029	0.008	31.207	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	351	TYR	0	0.029	0.012	33.204	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	352	ALA	0	-0.026	-0.003	32.270	0.000	0.000	0.000	0.000	0.000	0.000
21	A	353	TRP	0	-0.037	0.009	27.141	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	354	ASN	0	-0.014	-0.006	23.465	0.002	0.002	0.000	0.000	0.000	0.000
23	A	355	ARG	1	0.814	0.880	23.794	0.142	0.142	0.000	0.000	0.000	0.000
24	A	356	LYS	1	0.936	0.988	16.954	0.184	0.184	0.000	0.000	0.000	0.000
25	A	357	ARG	1	0.831	0.893	18.786	0.168	0.168	0.000	0.000	0.000	0.000
26	A	358	ILE	0	-0.013	-0.006	13.301	0.019	0.019	0.000	0.000	0.000	0.000
27	A	359	SER	0	0.019	0.009	14.231	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	360	ASN	0	-0.034	-0.012	8.428	-0.055	-0.055	0.000	0.000	0.000	0.000
29	A	362	VAL	0	0.037	0.038	3.127	-0.225	0.141	0.016	-0.109	-0.273	-0.001
30	A	363	ALA	0	-0.020	-0.029	6.487	0.083	0.083	0.000	0.000	0.000	0.000
31	A	364	ASP	-1	-0.836	-0.936	7.658	-0.722	-0.722	0.000	0.000	0.000	0.000
32	A	365	TYR	0	0.038	0.007	9.595	0.165	0.165	0.000	0.000	0.000	0.000
33	A	366	SER	0	0.018	0.006	12.723	0.058	0.058	0.000	0.000	0.000	0.000
34	A	367	VAL	0	-0.012	0.020	10.976	0.080	0.080	0.000	0.000	0.000	0.000
35	A	368	LEU	0	-0.005	0.013	13.270	0.057	0.057	0.000	0.000	0.000	0.000
36	A	369	TYR	0	-0.015	-0.005	16.017	0.042	0.042	0.000	0.000	0.000	0.000
37	A	370	ASN	0	-0.071	-0.048	16.717	0.004	0.004	0.000	0.000	0.000	0.000
38	A	371	SER	0	0.021	-0.002	16.656	0.028	0.028	0.000	0.000	0.000	0.000
39	A	372	ALA	0	-0.062	-0.021	19.182	0.016	0.016	0.000	0.000	0.000	0.000
40	A	373	SER	0	0.000	0.008	20.321	0.006	0.006	0.000	0.000	0.000	0.000
41	A	374	PHE	0	-0.022	-0.021	18.859	0.001	0.001	0.000	0.000	0.000	0.000
42	A	375	SER	0	0.002	-0.011	24.738	0.006	0.006	0.000	0.000	0.000	0.000
43	A	376	THR	0	-0.051	-0.036	26.983	0.003	0.003	0.000	0.000	0.000	0.000
44	A	377	PHE	0	0.048	0.029	18.614	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	378	LYS	1	0.930	0.978	24.493	0.096	0.096	0.000	0.000	0.000	0.000
46	A	432	CYS	0	-0.072	-0.005	20.856	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	380	TYR	0	0.056	0.015	24.653	0.020	0.020	0.000	0.000	0.000	0.000
48	A	381	GLY	0	0.047	0.028	25.254	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	382	VAL	0	-0.044	-0.021	20.717	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	383	SER	0	-0.050	-0.051	21.556	0.024	0.024	0.000	0.000	0.000	0.000
51	A	384	PRO	0	0.038	0.007	20.976	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	385	THR	0	0.052	0.023	18.534	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	386	LYS	1	0.878	0.957	18.075	0.217	0.217	0.000	0.000	0.000	0.000
54	A	387	LEU	0	0.076	0.042	15.866	0.007	0.007	0.000	0.000	0.000	0.000
55	A	388	ASN	0	-0.020	-0.034	10.944	-0.079	-0.079	0.000	0.000	0.000	0.000
56	A	389	ASP	-1	-0.861	-0.936	12.141	-0.454	-0.454	0.000	0.000	0.000	0.000
57	A	390	LEU	0	-0.028	-0.008	14.650	0.048	0.048	0.000	0.000	0.000	0.000
58	A	525	CYS	0	-0.052	-0.004	9.959	0.079	0.079	0.000	0.000	0.000	0.000
59	A	392	PHE	0	0.039	0.004	14.687	0.081	0.081	0.000	0.000	0.000	0.000
60	A	393	THR	0	-0.047	-0.033	15.557	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	394	ASN	0	-0.036	-0.042	16.305	0.012	0.012	0.000	0.000	0.000	0.000
62	A	395	VAL	0	0.034	0.026	15.173	0.009	0.009	0.000	0.000	0.000	0.000
63	A	396	TYR	0	-0.074	-0.062	17.783	0.018	0.018	0.000	0.000	0.000	0.000
64	A	397	ALA	0	0.022	0.004	18.236	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	398	ASP	-1	-0.700	-0.807	20.356	-0.136	-0.136	0.000	0.000	0.000	0.000
66	A	399	SER	0	-0.007	-0.013	22.524	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	400	PHE	0	-0.025	-0.010	24.562	0.010	0.010	0.000	0.000	0.000	0.000
68	A	401	VAL	0	0.003	0.002	27.745	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	402	ILE	0	-0.012	0.004	30.403	0.003	0.003	0.000	0.000	0.000	0.000
70	A	403	ARG	1	0.929	0.967	33.260	0.045	0.045	0.000	0.000	0.000	0.000
71	A	404	GLY	0	0.046	0.020	34.980	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	405	ASP	-1	-0.799	-0.886	35.611	-0.053	-0.053	0.000	0.000	0.000	0.000
73	A	406	GLU	-1	-0.865	-0.912	35.164	-0.057	-0.057	0.000	0.000	0.000	0.000
74	A	407	VAL	0	0.022	0.010	30.363	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	408	ARG	1	0.807	0.893	32.458	0.054	0.054	0.000	0.000	0.000	0.000
76	A	409	GLN	0	0.001	-0.002	35.138	0.000	0.000	0.000	0.000	0.000	0.000
77	A	410	ILE	0	-0.020	-0.002	29.197	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	411	ALA	0	0.011	0.000	31.024	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	412	PRO	0	0.025	0.017	30.428	0.003	0.003	0.000	0.000	0.000	0.000
80	A	413	GLY	0	0.051	0.038	32.625	0.005	0.005	0.000	0.000	0.000	0.000
81	A	414	GLN	0	-0.133	-0.043	35.224	0.010	0.010	0.000	0.000	0.000	0.000
82	A	415	THR	0	-0.025	-0.024	37.397	0.000	0.000	0.000	0.000	0.000	0.000
83	A	416	GLY	0	-0.007	-0.005	40.146	0.001	0.001	0.000	0.000	0.000	0.000
84	A	417	LYS	1	0.826	0.912	40.012	0.040	0.040	0.000	0.000	0.000	0.000
85	A	418	ILE	0	0.024	0.009	34.208	0.000	0.000	0.000	0.000	0.000	0.000
86	A	419	ALA	0	0.035	0.027	35.551	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	420	ASP	-1	-0.776	-0.879	36.601	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	421	TYR	0	-0.024	-0.019	39.442	0.001	0.001	0.000	0.000	0.000	0.000
89	A	422	ASN	0	-0.035	-0.009	35.189	0.004	0.004	0.000	0.000	0.000	0.000
90	A	423	TYR	0	0.009	-0.036	26.774	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	424	LYS	1	0.860	0.943	33.446	0.069	0.069	0.000	0.000	0.000	0.000
92	A	425	LEU	0	-0.002	0.006	28.243	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	426	PRO	0	-0.013	-0.010	29.987	0.008	0.008	0.000	0.000	0.000	0.000
94	A	427	ASP	-1	-0.864	-0.945	32.239	-0.088	-0.088	0.000	0.000	0.000	0.000
95	A	428	ASP	-1	-0.923	-0.959	30.927	-0.111	-0.111	0.000	0.000	0.000	0.000
96	A	429	PHE	0	-0.083	-0.040	24.578	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	430	THR	0	0.023	0.015	23.980	0.002	0.002	0.000	0.000	0.000	0.000
98	A	431	GLY	0	0.019	-0.007	21.948	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	433	VAL	0	0.015	0.007	22.677	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	434	ILE	0	-0.025	-0.002	20.307	0.004	0.004	0.000	0.000	0.000	0.000
101	A	435	ALA	0	0.009	0.009	23.806	0.006	0.006	0.000	0.000	0.000	0.000
102	A	436	TRP	0	0.023	0.001	22.050	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	437	ASN	0	-0.020	-0.003	27.004	0.006	0.006	0.000	0.000	0.000	0.000
104	A	438	SER	0	0.005	-0.018	28.083	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	439	ASN	0	0.035	0.032	29.720	0.004	0.004	0.000	0.000	0.000	0.000
106	A	440	ASN	0	-0.025	-0.022	30.692	0.003	0.003	0.000	0.000	0.000	0.000
107	A	441	LEU	0	-0.032	-0.008	25.841	0.003	0.003	0.000	0.000	0.000	0.000
108	A	442	ASP	-1	-0.768	-0.875	29.784	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	443	SER	0	-0.017	-0.022	31.931	0.000	0.000	0.000	0.000	0.000	0.000
110	A	444	LYS	1	0.877	0.945	35.568	0.019	0.019	0.000	0.000	0.000	0.000
111	A	445	VAL	0	0.062	0.025	37.981	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	446	GLY	0	-0.007	-0.008	41.699	0.001	0.001	0.000	0.000	0.000	0.000
113	A	447	GLY	0	0.015	0.023	40.999	0.000	0.000	0.000	0.000	0.000	0.000
114	A	448	ASN	0	-0.049	-0.031	33.741	0.004	0.004	0.000	0.000	0.000	0.000
115	A	449	TYR	0	-0.005	-0.009	38.075	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	450	ASN	0	-0.029	-0.008	34.385	0.000	0.000	0.000	0.000	0.000	0.000
117	A	451	TYR	0	-0.041	-0.020	30.421	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	452	LEU	0	0.017	-0.001	35.709	0.002	0.002	0.000	0.000	0.000	0.000
119	A	453	TYR	0	-0.022	-0.009	36.459	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	454	ARG	1	0.764	0.838	38.511	0.050	0.050	0.000	0.000	0.000	0.000
121	A	455	LEU	0	-0.033	-0.008	40.729	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	456	PHE	0	0.000	0.002	44.134	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	457	ARG	1	0.861	0.919	43.136	0.038	0.038	0.000	0.000	0.000	0.000
124	A	458	LYS	1	0.986	1.002	45.573	0.034	0.034	0.000	0.000	0.000	0.000
125	A	459	SER	0	0.005	0.004	43.695	0.002	0.002	0.000	0.000	0.000	0.000
126	A	460	ASN	0	-0.019	-0.014	40.988	0.001	0.001	0.000	0.000	0.000	0.000
127	A	461	LEU	0	-0.043	-0.004	35.679	0.001	0.001	0.000	0.000	0.000	0.000
128	A	462	LYS	1	0.852	0.901	36.382	0.061	0.061	0.000	0.000	0.000	0.000
129	A	463	PRO	0	0.036	-0.004	32.792	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	464	PHE	0	-0.001	-0.004	26.656	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	465	GLU	-1	-0.794	-0.860	31.101	-0.064	-0.064	0.000	0.000	0.000	0.000
132	A	466	ARG	1	0.859	0.910	29.247	0.079	0.079	0.000	0.000	0.000	0.000
133	A	467	ASP	-1	-0.780	-0.859	33.898	-0.044	-0.044	0.000	0.000	0.000	0.000
134	A	468	ILE	0	0.019	0.010	32.921	0.001	0.001	0.000	0.000	0.000	0.000
135	A	469	SER	0	-0.038	-0.029	37.048	0.004	0.004	0.000	0.000	0.000	0.000
136	A	470	THR	0	-0.027	-0.014	40.115	0.000	0.000	0.000	0.000	0.000	0.000
137	A	471	GLU	-1	-0.845	-0.894	42.518	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	472	ILE	0	0.059	0.027	45.991	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	473	TYR	0	-0.072	-0.042	47.611	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	474	GLN	0	-0.002	-0.030	49.209	0.002	0.002	0.000	0.000	0.000	0.000
141	A	475	ALA	0	0.000	-0.006	52.288	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	476	GLY	0	0.021	0.018	54.906	0.001	0.001	0.000	0.000	0.000	0.000
143	A	477	SER	0	-0.061	-0.044	58.668	0.000	0.000	0.000	0.000	0.000	0.000
144	A	478	THR	0	-0.008	0.001	59.198	0.001	0.001	0.000	0.000	0.000	0.000
145	A	479	PRO	0	-0.005	0.014	55.846	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	488	CYS	0	-0.061	-0.010	53.800	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	481	ASN	0	-0.028	-0.021	54.801	0.000	0.000	0.000	0.000	0.000	0.000
148	A	482	GLY	0	0.030	0.016	52.502	0.001	0.001	0.000	0.000	0.000	0.000
149	A	483	VAL	0	-0.032	-0.009	53.510	0.000	0.000	0.000	0.000	0.000	0.000
150	A	484	GLU	-1	-0.855	-0.941	50.449	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	485	GLY	0	0.043	0.032	55.016	0.001	0.001	0.000	0.000	0.000	0.000
152	A	486	PHE	0	0.017	-0.006	57.339	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	487	ASN	0	-0.035	-0.021	56.680	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	489	TYR	0	0.041	0.023	50.656	0.001	0.001	0.000	0.000	0.000	0.000
155	A	490	PHE	0	0.067	0.034	43.578	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	491	PRO	0	-0.055	-0.025	43.484	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	492	LEU	0	-0.041	-0.005	39.624	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	493	GLN	0	0.001	0.011	41.921	0.004	0.004	0.000	0.000	0.000	0.000
159	A	494	SER	0	-0.021	-0.019	40.279	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	495	TYR	0	-0.055	-0.052	36.599	0.000	0.000	0.000	0.000	0.000	0.000
161	A	496	GLY	0	0.019	0.000	39.678	0.001	0.001	0.000	0.000	0.000	0.000
162	A	497	PHE	0	-0.031	-0.018	34.410	0.002	0.002	0.000	0.000	0.000	0.000
163	A	498	GLN	0	0.076	0.042	38.749	0.003	0.003	0.000	0.000	0.000	0.000
164	A	499	PRO	0	-0.012	-0.002	38.377	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	500	THR	0	0.016	-0.006	39.359	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	501	ASN	0	-0.010	0.012	39.988	0.000	0.000	0.000	0.000	0.000	0.000
167	A	502	GLY	0	0.091	0.053	40.275	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	503	VAL	0	0.035	0.004	35.903	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	504	GLY	0	0.011	0.008	37.452	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	505	TYR	0	0.008	-0.018	39.532	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	506	GLN	0	-0.036	-0.004	35.077	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	507	PRO	0	0.019	0.027	32.035	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	508	TYR	0	-0.002	-0.001	30.279	0.002	0.002	0.000	0.000	0.000	0.000
174	A	509	ARG	1	0.795	0.916	24.645	0.063	0.063	0.000	0.000	0.000	0.000
175	A	510	VAL	0	-0.008	-0.011	26.035	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	511	VAL	0	-0.001	-0.003	20.016	0.002	0.002	0.000	0.000	0.000	0.000
177	A	512	VAL	0	-0.031	-0.009	23.443	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	513	LEU	0	0.002	0.010	17.036	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	514	SER	0	0.009	0.002	20.959	0.017	0.017	0.000	0.000	0.000	0.000
180	A	515	PHE	0	-0.011	-0.009	16.547	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	516	GLU	-1	-0.755	-0.831	19.966	-0.159	-0.159	0.000	0.000	0.000	0.000
182	A	517	LEU	0	0.002	0.004	19.781	-0.037	-0.037	0.000	0.000	0.000	0.000
183	A	518	LEU	0	0.012	0.015	22.144	0.023	0.023	0.000	0.000	0.000	0.000
184	A	519	HIS	0	0.051	0.029	24.243	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	520	ALA	0	-0.028	-0.024	21.618	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	521	PRO	0	0.017	0.001	17.140	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	522	ALA	0	0.024	0.012	15.485	0.006	0.006	0.000	0.000	0.000	0.000
188	A	523	THR	0	-0.016	0.006	12.879	-0.055	-0.055	0.000	0.000	0.000	0.000
189	A	524	VAL	0	-0.028	-0.007	10.968	-0.085	-0.085	0.000	0.000	0.000	0.000
190	A	526	GLY	0	0.059	0.046	8.989	-0.250	-0.250	0.000	0.000	0.000	0.000
191	A	527	PRO	0	-0.038	-0.009	5.427	0.025	0.025	0.000	0.000	0.000	0.000
192	B	2	VAL	0	-0.014	-0.022	63.566	0.000	0.000	0.000	0.000	0.000	0.000
193	B	3	GLN	0	0.037	0.014	66.421	0.000	0.000	0.000	0.000	0.000	0.000
194	B	4	LEU	0	0.019	0.020	63.144	0.000	0.000	0.000	0.000	0.000	0.000
195	B	5	VAL	0	-0.020	-0.015	67.212	0.000	0.000	0.000	0.000	0.000	0.000
196	B	6	GLU	-1	-0.798	-0.906	66.057	-0.021	-0.021	0.000	0.000	0.000	0.000
197	B	7	SER	0	0.014	-0.001	68.572	0.001	0.001	0.000	0.000	0.000	0.000
198	B	8	GLY	0	0.046	0.018	69.564	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	9	GLY	0	-0.008	-0.013	70.525	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	10	GLY	0	0.041	0.011	71.292	0.001	0.001	0.000	0.000	0.000	0.000
201	B	11	LEU	0	-0.042	-0.005	72.367	0.000	0.000	0.000	0.000	0.000	0.000
202	B	12	ILE	0	-0.034	-0.010	69.408	0.000	0.000	0.000	0.000	0.000	0.000
203	B	13	GLN	0	0.052	0.029	71.594	0.000	0.000	0.000	0.000	0.000	0.000
204	B	14	PRO	0	-0.002	-0.023	67.242	0.000	0.000	0.000	0.000	0.000	0.000
205	B	15	GLY	0	0.003	0.004	66.433	0.000	0.000	0.000	0.000	0.000	0.000
206	B	16	GLY	0	-0.007	0.014	66.936	0.000	0.000	0.000	0.000	0.000	0.000
207	B	17	SER	0	-0.020	-0.030	63.161	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	18	LEU	0	0.028	0.007	65.799	0.000	0.000	0.000	0.000	0.000	0.000
209	B	19	ARG	1	0.860	0.945	62.660	0.026	0.026	0.000	0.000	0.000	0.000
210	B	20	LEU	0	-0.017	-0.009	64.792	0.001	0.001	0.000	0.000	0.000	0.000
211	B	21	SER	0	-0.013	-0.010	64.835	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	22	CYS	0	-0.045	-0.029	62.960	0.001	0.001	0.000	0.000	0.000	0.000
213	B	23	ALA	0	0.022	0.022	64.445	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	24	ALA	0	0.016	0.008	62.248	0.000	0.000	0.000	0.000	0.000	0.000
215	B	25	SER	0	-0.004	0.005	64.239	0.000	0.000	0.000	0.000	0.000	0.000
216	B	26	GLY	0	0.017	0.002	66.228	0.000	0.000	0.000	0.000	0.000	0.000
217	B	27	PHE	0	-0.012	-0.021	56.507	0.000	0.000	0.000	0.000	0.000	0.000
218	B	28	THR	0	-0.009	0.004	57.612	0.000	0.000	0.000	0.000	0.000	0.000
219	B	29	VAL	0	0.064	0.024	57.724	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	30	SER	0	-0.036	-0.031	55.606	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	31	SER	0	-0.032	-0.020	51.840	0.001	0.001	0.000	0.000	0.000	0.000
222	B	32	ASN	0	-0.036	-0.016	51.853	0.000	0.000	0.000	0.000	0.000	0.000
223	B	33	TYR	0	0.041	0.023	46.078	0.000	0.000	0.000	0.000	0.000	0.000
224	B	34	MET	0	-0.039	0.005	52.714	0.002	0.002	0.000	0.000	0.000	0.000
225	B	35	SER	0	0.035	0.018	54.603	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	36	TRP	0	-0.022	-0.015	56.420	0.002	0.002	0.000	0.000	0.000	0.000
227	B	37	VAL	0	-0.045	-0.011	57.877	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	38	ARG	1	0.826	0.914	60.222	0.026	0.026	0.000	0.000	0.000	0.000
229	B	39	GLN	0	0.025	0.013	62.788	0.000	0.000	0.000	0.000	0.000	0.000
230	B	40	ALA	0	0.024	0.016	65.423	0.000	0.000	0.000	0.000	0.000	0.000
231	B	41	PRO	0	-0.025	-0.033	67.280	0.000	0.000	0.000	0.000	0.000	0.000
232	B	42	GLY	0	-0.008	0.017	70.304	0.000	0.000	0.000	0.000	0.000	0.000
233	B	43	LYS	1	0.821	0.898	60.693	0.022	0.022	0.000	0.000	0.000	0.000
234	B	44	GLY	0	0.074	0.038	62.750	0.000	0.000	0.000	0.000	0.000	0.000
235	B	45	LEU	0	-0.038	-0.024	60.518	0.000	0.000	0.000	0.000	0.000	0.000
236	B	46	GLU	-1	-0.809	-0.880	58.746	-0.024	-0.024	0.000	0.000	0.000	0.000
237	B	47	TRP	0	0.024	-0.005	48.937	0.000	0.000	0.000	0.000	0.000	0.000
238	B	48	VAL	0	-0.014	-0.004	54.991	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	49	SER	0	-0.003	-0.022	53.727	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	50	VAL	0	0.016	0.028	50.012	0.001	0.001	0.000	0.000	0.000	0.000
241	B	51	ILE	0	0.000	-0.003	51.440	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	52	TYR	0	0.003	-0.020	44.558	0.000	0.000	0.000	0.000	0.000	0.000
243	B	53	SER	0	-0.017	-0.016	47.282	0.000	0.000	0.000	0.000	0.000	0.000
244	B	54	GLY	0	-0.019	-0.011	45.947	0.000	0.000	0.000	0.000	0.000	0.000
245	B	55	GLY	0	-0.028	-0.012	46.727	-0.002	-0.002	0.000	0.000	0.000	0.000
246	B	56	SER	0	0.010	0.023	44.530	0.001	0.001	0.000	0.000	0.000	0.000
247	B	57	THR	0	-0.005	-0.009	47.107	0.002	0.002	0.000	0.000	0.000	0.000
248	B	58	TYR	0	-0.050	-0.019	43.855	-0.003	-0.003	0.000	0.000	0.000	0.000
249	B	59	TYR	0	0.028	-0.001	49.419	0.002	0.002	0.000	0.000	0.000	0.000
250	B	60	ALA	0	0.054	0.034	50.632	-0.002	-0.002	0.000	0.000	0.000	0.000
251	B	61	ASP	-1	-0.885	-0.956	51.591	-0.035	-0.035	0.000	0.000	0.000	0.000
252	B	62	SER	0	0.014	-0.008	52.749	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	63	VAL	0	-0.014	0.002	54.699	0.001	0.001	0.000	0.000	0.000	0.000
254	B	64	LYS	1	0.929	0.975	47.326	0.044	0.044	0.000	0.000	0.000	0.000
255	B	65	GLY	0	-0.035	-0.012	52.265	0.000	0.000	0.000	0.000	0.000	0.000
256	B	66	ARG	1	0.855	0.933	53.290	0.032	0.032	0.000	0.000	0.000	0.000
257	B	67	PHE	0	0.007	-0.010	56.210	0.001	0.001	0.000	0.000	0.000	0.000
258	B	68	THR	0	-0.008	-0.012	54.385	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	69	ILE	0	-0.016	0.018	53.653	0.002	0.002	0.000	0.000	0.000	0.000
260	B	70	SER	0	-0.004	-0.011	55.975	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	71	ARG	1	0.918	0.961	53.473	0.033	0.033	0.000	0.000	0.000	0.000
262	B	72	ASP	-1	-0.802	-0.864	59.317	-0.027	-0.027	0.000	0.000	0.000	0.000
263	B	73	ASN	0	-0.017	-0.028	56.846	-0.002	-0.002	0.000	0.000	0.000	0.000
264	B	74	SER	0	0.014	0.019	58.477	0.000	0.000	0.000	0.000	0.000	0.000
265	B	75	LYS	1	0.871	0.934	61.220	0.021	0.021	0.000	0.000	0.000	0.000
266	B	76	ASN	0	-0.067	-0.026	62.657	0.001	0.001	0.000	0.000	0.000	0.000
267	B	77	THR	0	0.020	-0.008	63.619	0.001	0.001	0.000	0.000	0.000	0.000
268	B	78	LEU	0	-0.002	-0.001	58.013	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	79	TYR	0	0.012	0.000	60.587	0.001	0.001	0.000	0.000	0.000	0.000
270	B	80	LEU	0	0.018	0.009	58.533	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	81	GLN	0	0.019	0.009	59.605	0.001	0.001	0.000	0.000	0.000	0.000
272	B	82	MET	0	-0.003	0.046	59.718	0.000	0.000	0.000	0.000	0.000	0.000
273	B	82	ASN	0	0.082	0.037	58.969	0.001	0.001	0.000	0.000	0.000	0.000
274	B	82	SER	0	-0.007	-0.024	60.732	0.000	0.000	0.000	0.000	0.000	0.000
275	B	82	LEU	0	0.006	0.029	62.661	0.000	0.000	0.000	0.000	0.000	0.000
276	B	83	ARG	1	0.821	0.871	58.867	0.028	0.028	0.000	0.000	0.000	0.000
277	B	84	ALA	0	0.040	0.006	65.850	0.000	0.000	0.000	0.000	0.000	0.000
278	B	85	GLU	-1	-0.847	-0.889	61.042	-0.025	-0.025	0.000	0.000	0.000	0.000
279	B	86	ASP	-1	-0.776	-0.853	62.214	-0.026	-0.026	0.000	0.000	0.000	0.000
280	B	87	THR	0	-0.075	-0.022	64.872	0.000	0.000	0.000	0.000	0.000	0.000
281	B	88	ALA	0	0.049	0.006	65.372	0.000	0.000	0.000	0.000	0.000	0.000
282	B	89	VAL	0	-0.004	0.025	67.389	0.000	0.000	0.000	0.000	0.000	0.000
283	B	90	TYR	0	-0.039	-0.059	64.308	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	91	TYR	0	0.019	0.020	64.123	0.001	0.001	0.000	0.000	0.000	0.000
285	B	92	CYS	0	-0.057	-0.003	60.482	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	93	ALA	0	0.025	0.009	58.745	0.001	0.001	0.000	0.000	0.000	0.000
287	B	94	ARG	1	0.882	0.917	55.054	0.024	0.024	0.000	0.000	0.000	0.000
288	B	95	GLY	0	0.015	-0.008	54.960	0.001	0.001	0.000	0.000	0.000	0.000
289	B	96	GLU	-1	-0.870	-0.930	48.474	-0.038	-0.038	0.000	0.000	0.000	0.000
290	B	97	GLY	0	0.037	0.042	50.031	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	98	TRP	0	-0.006	-0.003	44.021	0.001	0.001	0.000	0.000	0.000	0.000
292	B	99	GLU	-1	-0.833	-0.932	46.213	-0.029	-0.029	0.000	0.000	0.000	0.000
293	B	100	LEU	0	-0.053	-0.021	49.579	0.000	0.000	0.000	0.000	0.000	0.000
294	B	100	PRO	0	0.051	0.013	52.326	0.000	0.000	0.000	0.000	0.000	0.000
295	B	100	TYR	0	-0.027	0.000	54.507	0.000	0.000	0.000	0.000	0.000	0.000
296	B	101	ASP	-1	-0.855	-0.924	58.340	-0.019	-0.019	0.000	0.000	0.000	0.000
297	B	102	TYR	0	-0.054	-0.039	61.069	0.001	0.001	0.000	0.000	0.000	0.000
298	B	103	TRP	0	0.048	0.011	60.978	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	104	GLY	0	0.009	0.009	64.691	0.000	0.000	0.000	0.000	0.000	0.000
300	B	105	GLN	0	-0.089	-0.056	67.184	0.001	0.001	0.000	0.000	0.000	0.000
301	B	106	GLY	0	0.037	0.026	69.394	0.001	0.001	0.000	0.000	0.000	0.000
302	B	107	THR	0	-0.074	-0.024	68.179	0.001	0.001	0.000	0.000	0.000	0.000
303	B	108	LEU	0	0.020	-0.001	70.018	0.000	0.000	0.000	0.000	0.000	0.000
304	B	109	VAL	0	-0.029	-0.010	67.601	0.000	0.000	0.000	0.000	0.000	0.000
305	B	110	THR	0	-0.023	-0.004	70.036	0.000	0.000	0.000	0.000	0.000	0.000
306	B	111	VAL	0	0.043	0.010	66.414	0.000	0.000	0.000	0.000	0.000	0.000
307	B	112	SER	0	0.020	0.005	69.514	0.000	0.000	0.000	0.000	0.000	0.000
308	D	2	SER	0	0.007	-0.006	52.835	0.001	0.001	0.000	0.000	0.000	0.000
309	D	3	ALA	0	0.003	0.009	54.182	0.000	0.000	0.000	0.000	0.000	0.000
310	D	4	LEU	0	-0.002	-0.008	54.600	0.001	0.001	0.000	0.000	0.000	0.000
311	D	5	THR	0	-0.011	-0.015	58.171	0.001	0.001	0.000	0.000	0.000	0.000
312	D	6	GLN	0	0.008	-0.015	61.395	0.000	0.000	0.000	0.000	0.000	0.000
313	D	7	PRO	0	0.003	0.021	64.279	0.000	0.000	0.000	0.000	0.000	0.000
314	D	8	PRO	0	0.040	0.012	67.881	0.000	0.000	0.000	0.000	0.000	0.000
315	D	9	SER	0	-0.013	-0.006	70.068	0.000	0.000	0.000	0.000	0.000	0.000
316	D	11	ALA	0	-0.002	0.008	70.792	0.000	0.000	0.000	0.000	0.000	0.000
317	D	12	SER	0	-0.011	0.001	72.915	0.000	0.000	0.000	0.000	0.000	0.000
318	D	13	GLY	0	0.014	-0.001	75.359	0.000	0.000	0.000	0.000	0.000	0.000
319	D	14	SER	0	-0.036	-0.026	77.384	0.000	0.000	0.000	0.000	0.000	0.000
320	D	15	PRO	0	0.038	-0.003	78.151	0.000	0.000	0.000	0.000	0.000	0.000
321	D	16	GLY	0	0.003	0.008	77.984	0.000	0.000	0.000	0.000	0.000	0.000
322	D	17	GLN	0	0.003	0.022	74.424	0.000	0.000	0.000	0.000	0.000	0.000
323	D	18	SER	0	-0.064	-0.055	69.998	0.000	0.000	0.000	0.000	0.000	0.000
324	D	19	VAL	0	0.009	0.013	69.872	0.000	0.000	0.000	0.000	0.000	0.000
325	D	20	THR	0	-0.009	-0.010	64.499	0.000	0.000	0.000	0.000	0.000	0.000
326	D	21	ILE	0	0.018	0.027	65.480	0.000	0.000	0.000	0.000	0.000	0.000
327	D	22	SER	0	0.027	0.002	62.562	0.000	0.000	0.000	0.000	0.000	0.000
328	D	88	CYS	0	-0.003	0.006	58.240	-0.001	-0.001	0.000	0.000	0.000	0.000
329	D	24	THR	0	-0.020	0.012	58.054	0.000	0.000	0.000	0.000	0.000	0.000
330	D	25	GLY	0	0.092	0.059	55.058	0.000	0.000	0.000	0.000	0.000	0.000
331	D	26	THR	0	0.006	0.012	51.981	0.000	0.000	0.000	0.000	0.000	0.000
332	D	27	SER	0	0.013	-0.014	47.715	0.000	0.000	0.000	0.000	0.000	0.000
333	D	27	SER	0	-0.071	-0.029	47.182	-0.001	-0.001	0.000	0.000	0.000	0.000
334	D	27	ASP	-1	-0.726	-0.858	46.966	-0.026	-0.026	0.000	0.000	0.000	0.000
335	D	27	VAL	0	-0.031	-0.007	48.562	0.000	0.000	0.000	0.000	0.000	0.000
336	D	28	GLY	0	-0.027	0.000	48.681	0.001	0.001	0.000	0.000	0.000	0.000
337	D	29	GLY	0	-0.019	0.000	44.754	0.000	0.000	0.000	0.000	0.000	0.000
338	D	30	TYR	0	-0.060	-0.051	44.155	-0.001	-0.001	0.000	0.000	0.000	0.000
339	D	31	LYS	1	0.818	0.880	45.236	0.027	0.027	0.000	0.000	0.000	0.000
340	D	32	TYR	0	-0.047	-0.022	47.641	0.002	0.002	0.000	0.000	0.000	0.000
341	D	33	VAL	0	0.019	0.015	50.034	-0.001	-0.001	0.000	0.000	0.000	0.000
342	D	34	SER	0	0.010	-0.013	53.474	0.001	0.001	0.000	0.000	0.000	0.000
343	D	35	TRP	0	0.011	-0.003	56.309	0.000	0.000	0.000	0.000	0.000	0.000
344	D	36	TYR	0	-0.038	-0.032	58.116	0.000	0.000	0.000	0.000	0.000	0.000
345	D	37	GLN	0	-0.025	-0.012	62.738	0.000	0.000	0.000	0.000	0.000	0.000
346	D	38	GLN	0	-0.036	-0.030	66.563	-0.001	-0.001	0.000	0.000	0.000	0.000
347	D	39	HIS	0	0.021	0.012	68.969	0.000	0.000	0.000	0.000	0.000	0.000
348	D	40	PRO	0	-0.004	-0.018	72.404	-0.001	-0.001	0.000	0.000	0.000	0.000
349	D	41	GLY	0	0.035	0.030	73.064	0.000	0.000	0.000	0.000	0.000	0.000
350	D	42	LYS	1	0.893	0.959	70.675	0.014	0.014	0.000	0.000	0.000	0.000
351	D	43	ALA	0	0.030	0.016	66.713	0.000	0.000	0.000	0.000	0.000	0.000
352	D	44	PRO	0	0.006	0.003	63.497	0.001	0.001	0.000	0.000	0.000	0.000
353	D	45	LYS	1	0.919	0.970	64.020	0.015	0.015	0.000	0.000	0.000	0.000
354	D	46	LEU	0	0.030	0.029	58.011	0.000	0.000	0.000	0.000	0.000	0.000
355	D	47	MET	0	-0.062	-0.021	61.097	0.001	0.001	0.000	0.000	0.000	0.000
356	D	48	ILE	0	0.013	0.002	57.761	0.000	0.000	0.000	0.000	0.000	0.000
357	D	49	TYR	0	0.083	0.045	53.932	-0.001	-0.001	0.000	0.000	0.000	0.000
358	D	50	GLU	-1	-0.830	-0.892	49.474	-0.022	-0.022	0.000	0.000	0.000	0.000
359	D	51	VAL	0	-0.003	-0.018	52.914	0.001	0.001	0.000	0.000	0.000	0.000
360	D	52	SER	0	0.023	0.025	54.658	0.000	0.000	0.000	0.000	0.000	0.000
361	D	53	LYS	1	0.807	0.923	54.269	0.020	0.020	0.000	0.000	0.000	0.000
362	D	54	ARG	1	0.842	0.907	57.497	0.012	0.012	0.000	0.000	0.000	0.000
363	D	55	PRO	0	-0.031	-0.011	59.407	0.000	0.000	0.000	0.000	0.000	0.000
364	D	56	SER	0	-0.014	-0.015	60.943	0.001	0.001	0.000	0.000	0.000	0.000
365	D	57	GLY	0	0.045	0.020	62.602	0.001	0.001	0.000	0.000	0.000	0.000
366	D	58	VAL	0	-0.044	-0.012	63.868	0.000	0.000	0.000	0.000	0.000	0.000
367	D	59	PRO	0	0.055	0.015	66.237	0.000	0.000	0.000	0.000	0.000	0.000
368	D	60	ASP	-1	-0.808	-0.920	65.601	-0.011	-0.011	0.000	0.000	0.000	0.000
369	D	61	ARG	1	0.829	0.945	66.872	0.010	0.010	0.000	0.000	0.000	0.000
370	D	62	PHE	0	0.046	0.027	64.667	0.000	0.000	0.000	0.000	0.000	0.000
371	D	63	SER	0	-0.005	-0.005	61.214	0.000	0.000	0.000	0.000	0.000	0.000
372	D	64	GLY	0	0.012	0.038	61.556	0.001	0.001	0.000	0.000	0.000	0.000
373	D	65	SER	0	0.010	-0.002	56.901	-0.001	-0.001	0.000	0.000	0.000	0.000
374	D	66	LYS	1	0.865	0.911	50.342	0.019	0.019	0.000	0.000	0.000	0.000
375	D	67	SER	0	0.019	0.028	54.452	0.000	0.000	0.000	0.000	0.000	0.000
376	D	68	GLY	0	-0.006	-0.008	51.869	0.000	0.000	0.000	0.000	0.000	0.000
377	D	69	ASN	0	-0.016	-0.025	52.561	-0.002	-0.002	0.000	0.000	0.000	0.000
378	D	70	THR	0	-0.034	-0.030	53.951	0.000	0.000	0.000	0.000	0.000	0.000
379	D	71	ALA	0	0.016	0.007	56.007	0.000	0.000	0.000	0.000	0.000	0.000
380	D	72	SER	0	-0.024	-0.026	57.582	0.000	0.000	0.000	0.000	0.000	0.000
381	D	73	LEU	0	0.022	0.023	61.063	0.000	0.000	0.000	0.000	0.000	0.000
382	D	74	THR	0	0.027	-0.008	63.088	0.000	0.000	0.000	0.000	0.000	0.000
383	D	75	VAL	0	0.036	0.033	65.535	0.000	0.000	0.000	0.000	0.000	0.000
384	D	76	SER	0	-0.032	0.001	68.488	0.001	0.001	0.000	0.000	0.000	0.000
385	D	77	GLY	0	0.023	0.005	71.118	0.000	0.000	0.000	0.000	0.000	0.000
386	D	78	LEU	0	-0.018	0.000	72.834	0.000	0.000	0.000	0.000	0.000	0.000
387	D	79	GLN	0	0.008	-0.007	72.872	0.001	0.001	0.000	0.000	0.000	0.000
388	D	80	ALA	0	0.033	0.010	77.191	0.000	0.000	0.000	0.000	0.000	0.000
389	D	81	GLU	-1	-0.878	-0.932	72.670	-0.012	-0.012	0.000	0.000	0.000	0.000
390	D	82	ASP	-1	-0.825	-0.929	71.597	-0.012	-0.012	0.000	0.000	0.000	0.000
391	D	83	GLU	-1	-0.898	-0.939	73.043	-0.011	-0.011	0.000	0.000	0.000	0.000
392	D	84	ALA	0	-0.059	-0.034	70.945	0.000	0.000	0.000	0.000	0.000	0.000
393	D	85	ASP	-1	-0.842	-0.929	68.945	-0.015	-0.015	0.000	0.000	0.000	0.000
394	D	86	TYR	0	-0.012	-0.017	65.345	0.000	0.000	0.000	0.000	0.000	0.000
395	D	87	TYR	0	-0.031	0.007	62.289	0.000	0.000	0.000	0.000	0.000	0.000
396	D	89	SER	0	0.003	-0.005	55.946	-0.001	-0.001	0.000	0.000	0.000	0.000
397	D	90	SER	0	-0.018	-0.008	50.961	0.000	0.000	0.000	0.000	0.000	0.000
398	D	91	TYR	0	-0.086	-0.037	42.918	-0.001	-0.001	0.000	0.000	0.000	0.000
399	D	92	GLU	-1	-0.823	-0.917	48.353	-0.029	-0.029	0.000	0.000	0.000	0.000
400	D	93	GLY	0	-0.022	-0.018	45.012	-0.002	-0.002	0.000	0.000	0.000	0.000
401	D	94	SER	0	-0.020	-0.041	43.542	-0.003	-0.003	0.000	0.000	0.000	0.000
402	D	95	ASN	0	-0.035	-0.012	43.165	0.002	0.002	0.000	0.000	0.000	0.000
403	D	95	ASN	0	-0.027	-0.015	44.268	0.001	0.001	0.000	0.000	0.000	0.000
404	D	95	PHE	0	0.031	0.028	46.051	0.001	0.001	0.000	0.000	0.000	0.000
405	D	96	VAL	0	0.006	0.003	49.350	0.000	0.000	0.000	0.000	0.000	0.000
406	D	97	VAL	0	-0.014	0.006	52.057	0.001	0.001	0.000	0.000	0.000	0.000
407	D	98	PHE	0	0.037	-0.002	54.552	0.000	0.000	0.000	0.000	0.000	0.000
408	D	99	GLY	0	-0.030	-0.012	58.084	0.000	0.000	0.000	0.000	0.000	0.000
409	D	100	GLY	0	-0.027	-0.016	60.595	0.000	0.000	0.000	0.000	0.000	0.000
410	D	101	GLY	0	0.047	0.029	63.564	0.000	0.000	0.000	0.000	0.000	0.000
411	D	102	THR	0	-0.088	-0.053	66.258	0.000	0.000	0.000	0.000	0.000	0.000
412	D	103	LYS	1	0.829	0.915	68.389	0.014	0.014	0.000	0.000	0.000	0.000
413	D	104	LEU	0	0.000	0.009	71.512	0.000	0.000	0.000	0.000	0.000	0.000
414	D	105	THR	0	-0.057	-0.037	73.363	0.000	0.000	0.000	0.000	0.000	0.000
415	D	106	VAL	0	0.043	0.016	76.831	0.000	0.000	0.000	0.000	0.000	0.000
416	D	106	LEU	0	-0.004	-0.002	79.349	0.000	0.000	0.000	0.000	0.000	0.000
417	D	107	GLY	0	-0.009	0.004	82.645	0.000	0.000	0.000	0.000	0.000	0.000

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