FMO DATABASE

FMODB ID: 9Y9Y2

Calculation Name: 6WPS-AHL-EM147

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 6WPS

Chain ID: AHL

ChEMBL ID:

UniProt ID: P0DTC2

Base Structure: ElectronMicroscopy

Registration Date: 2020-07-20

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHMainSide
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	387
LigandResidueName
LigandFragmentNumber	0
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6414076.902423
FMO2-HF: Nuclear repulsion	6261780.671398
FMO2-HF: Total energy	-152296.231025
FMO2-MP2: Total energy	-152739.379266

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Antigen and antibody binding energy (frag 1-162 : frag 163-387)

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.
-414.5703	-388.7229	171.3169	-76.4072	-120.7571	-0.0256

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.
-1.718	0.104	-0.003	-0.651	-1.167	0.003

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 : 0.004 / q_NPA : -0.011

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	0.030	0.021	3.859	-0.043	1.264	-0.012	-0.541	-0.754	0.003
4	A	361	CYS	0	-0.104	-0.031	5.353	0.512	0.563	-0.002	-0.006	-0.043	0.000
5	A	337	PRO	0	0.035	0.041	9.761	-0.187	-0.187	0.000	0.000	0.000	0.000
6	A	338	PHE	0	0.057	0.002	12.385	-0.074	-0.074	0.000	0.000	0.000	0.000
7	A	339	GLY	0	0.000	-0.001	14.757	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	340	GLU	-1	-0.776	-0.880	14.187	0.459	0.459	0.000	0.000	0.000	0.000
9	A	341	VAL	0	-0.071	-0.030	17.286	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	342	PHE	0	0.018	-0.012	18.715	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	343	ASN	0	-0.001	-0.002	19.494	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	344	ALA	0	0.030	0.029	21.891	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	345	THR	0	0.005	-0.012	23.141	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	346	ARG	1	0.824	0.885	26.467	-0.148	-0.148	0.000	0.000	0.000	0.000
15	A	347	PHE	0	0.043	0.028	24.096	0.014	0.014	0.000	0.000	0.000	0.000
16	A	348	ALA	0	0.007	0.018	28.104	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	349	SER	0	0.015	-0.003	29.956	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	350	VAL	0	0.015	0.017	32.418	0.006	0.006	0.000	0.000	0.000	0.000
19	A	351	TYR	0	-0.007	-0.008	33.456	0.003	0.003	0.000	0.000	0.000	0.000
20	A	352	ALA	0	-0.050	-0.020	32.453	0.000	0.000	0.000	0.000	0.000	0.000
21	A	353	TRP	0	-0.005	0.019	26.038	0.017	0.017	0.000	0.000	0.000	0.000
22	A	354	ASN	0	0.037	0.019	24.400	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	355	ARG	1	0.833	0.916	22.011	-0.233	-0.233	0.000	0.000	0.000	0.000
24	A	356	LYS	1	0.802	0.913	18.117	-0.277	-0.277	0.000	0.000	0.000	0.000
25	A	357	ARG	1	0.929	0.962	13.743	-0.504	-0.504	0.000	0.000	0.000	0.000
26	A	358	ILE	0	0.001	0.001	11.974	0.049	0.049	0.000	0.000	0.000	0.000
27	A	359	SER	0	-0.002	-0.021	11.191	-0.152	-0.152	0.000	0.000	0.000	0.000
28	A	360	ASN	0	0.015	-0.002	7.150	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	362	VAL	0	0.047	0.023	3.669	-0.845	-0.477	0.012	-0.091	-0.288	0.000
30	A	363	ALA	0	0.010	-0.020	6.530	-0.372	-0.372	0.000	0.000	0.000	0.000
31	A	364	ASP	-1	-0.782	-0.868	10.200	0.013	0.013	0.000	0.000	0.000	0.000
32	A	365	TYR	0	0.025	0.001	11.712	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	366	SER	0	-0.084	-0.057	14.653	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	367	VAL	0	0.002	-0.004	14.700	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	368	LEU	0	-0.033	-0.016	16.967	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	369	TYR	0	0.004	-0.011	19.171	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	370	ASN	0	0.003	-0.005	19.340	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	371	SER	0	-0.022	0.016	21.393	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	372	ALA	0	0.022	0.000	23.084	0.005	0.005	0.000	0.000	0.000	0.000
40	A	373	SER	0	-0.046	-0.019	24.481	0.000	0.000	0.000	0.000	0.000	0.000
41	A	374	PHE	0	-0.047	-0.017	21.656	0.005	0.005	0.000	0.000	0.000	0.000
42	A	375	SER	0	0.026	0.004	27.362	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	376	THR	0	-0.065	-0.036	29.230	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	377	PHE	0	0.071	0.024	20.715	0.010	0.010	0.000	0.000	0.000	0.000
45	A	378	LYS	1	0.910	0.978	26.846	-0.097	-0.097	0.000	0.000	0.000	0.000
46	A	432	CYS	0	-0.098	-0.029	22.340	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	380	TYR	0	0.008	-0.024	26.344	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	381	GLY	0	0.019	0.025	24.766	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	382	VAL	0	0.006	0.009	20.689	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	383	SER	0	0.006	-0.006	24.084	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	384	PRO	0	0.076	0.030	21.455	0.010	0.010	0.000	0.000	0.000	0.000
52	A	385	THR	0	-0.046	-0.028	20.030	0.013	0.013	0.000	0.000	0.000	0.000
53	A	386	LYS	1	0.933	0.960	19.795	-0.083	-0.083	0.000	0.000	0.000	0.000
54	A	387	LEU	0	-0.032	0.003	16.771	0.007	0.007	0.000	0.000	0.000	0.000
55	A	388	ASN	0	-0.008	-0.012	13.666	0.099	0.099	0.000	0.000	0.000	0.000
56	A	389	ASP	-1	-0.903	-0.939	13.527	0.086	0.086	0.000	0.000	0.000	0.000
57	A	390	LEU	0	-0.033	-0.004	15.847	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	525	CYS	0	-0.044	-0.040	8.841	-0.243	-0.243	0.000	0.000	0.000	0.000
59	A	392	PHE	0	0.076	0.036	13.839	-0.057	-0.057	0.000	0.000	0.000	0.000
60	A	393	THR	0	-0.011	0.002	13.533	0.103	0.103	0.000	0.000	0.000	0.000
61	A	394	ASN	0	-0.059	-0.032	14.347	0.060	0.060	0.000	0.000	0.000	0.000
62	A	395	VAL	0	0.050	0.032	14.804	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	396	TYR	0	-0.014	-0.012	16.623	0.039	0.039	0.000	0.000	0.000	0.000
64	A	397	ALA	0	0.016	0.009	18.656	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	398	ASP	-1	-0.759	-0.844	20.460	0.215	0.215	0.000	0.000	0.000	0.000
66	A	399	SER	0	-0.011	-0.006	23.430	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	400	PHE	0	-0.028	-0.033	25.400	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	401	VAL	0	0.012	0.015	29.140	0.000	0.000	0.000	0.000	0.000	0.000
69	A	402	ILE	0	-0.016	0.002	32.075	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	403	ARG	1	0.877	0.914	34.995	-0.071	-0.071	0.000	0.000	0.000	0.000
71	A	404	GLY	0	0.043	0.018	36.357	0.003	0.003	0.000	0.000	0.000	0.000
72	A	405	ASP	-1	-0.936	-0.990	37.425	0.067	0.067	0.000	0.000	0.000	0.000
73	A	406	GLU	-1	-0.789	-0.866	37.174	0.081	0.081	0.000	0.000	0.000	0.000
74	A	407	VAL	0	0.000	0.007	32.430	0.004	0.004	0.000	0.000	0.000	0.000
75	A	408	ARG	1	0.912	0.956	34.063	-0.061	-0.061	0.000	0.000	0.000	0.000
76	A	409	GLN	0	0.049	0.020	36.509	0.000	0.000	0.000	0.000	0.000	0.000
77	A	410	ILE	0	-0.018	0.006	29.848	0.003	0.003	0.000	0.000	0.000	0.000
78	A	411	ALA	0	-0.006	-0.015	31.658	0.005	0.005	0.000	0.000	0.000	0.000
79	A	412	PRO	0	-0.018	0.013	30.886	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	413	GLY	0	0.010	-0.008	33.609	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	414	GLN	0	-0.123	-0.047	36.572	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	415	THR	0	0.009	0.003	38.231	0.002	0.002	0.000	0.000	0.000	0.000
83	A	416	GLY	0	-0.022	-0.017	40.524	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	417	LYS	1	0.860	0.930	40.692	-0.065	-0.065	0.000	0.000	0.000	0.000
85	A	418	ILE	0	-0.035	-0.018	35.050	0.002	0.002	0.000	0.000	0.000	0.000
86	A	419	ALA	0	0.038	0.024	35.954	0.004	0.004	0.000	0.000	0.000	0.000
87	A	420	ASP	-1	-0.794	-0.906	36.908	0.076	0.076	0.000	0.000	0.000	0.000
88	A	421	TYR	0	-0.051	-0.018	39.118	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	422	ASN	0	-0.080	-0.048	35.598	0.000	0.000	0.000	0.000	0.000	0.000
90	A	423	TYR	0	-0.005	-0.040	26.556	0.004	0.004	0.000	0.000	0.000	0.000
91	A	424	LYS	1	0.900	0.976	33.207	-0.094	-0.094	0.000	0.000	0.000	0.000
92	A	425	LEU	0	-0.005	0.001	28.120	0.010	0.010	0.000	0.000	0.000	0.000
93	A	426	PRO	0	0.015	0.000	28.520	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	427	ASP	-1	-0.797	-0.896	31.690	0.091	0.091	0.000	0.000	0.000	0.000
95	A	428	ASP	-1	-0.888	-0.944	31.074	0.108	0.108	0.000	0.000	0.000	0.000
96	A	429	PHE	0	-0.054	-0.021	24.908	0.010	0.010	0.000	0.000	0.000	0.000
97	A	430	THR	0	0.033	0.022	22.982	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	431	GLY	0	0.053	0.001	22.595	0.022	0.022	0.000	0.000	0.000	0.000
99	A	433	VAL	0	0.026	0.018	24.124	0.016	0.016	0.000	0.000	0.000	0.000
100	A	434	ILE	0	-0.028	0.001	21.519	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	435	ALA	0	0.014	-0.001	25.672	0.007	0.007	0.000	0.000	0.000	0.000
102	A	436	TRP	0	0.028	0.013	24.117	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	437	ASN	0	-0.014	-0.008	29.662	0.003	0.003	0.000	0.000	0.000	0.000
104	A	438	SER	0	0.016	-0.019	30.845	0.001	0.001	0.000	0.000	0.000	0.000
105	A	439	ASN	0	0.024	0.019	32.579	0.001	0.001	0.000	0.000	0.000	0.000
106	A	440	ASN	0	-0.010	-0.012	32.242	0.000	0.000	0.000	0.000	0.000	0.000
107	A	441	LEU	0	-0.060	-0.024	28.918	0.001	0.001	0.000	0.000	0.000	0.000
108	A	442	ASP	-1	-0.742	-0.818	31.954	0.113	0.113	0.000	0.000	0.000	0.000
109	A	443	SER	0	-0.030	-0.029	34.666	0.000	0.000	0.000	0.000	0.000	0.000
110	A	444	LYS	1	0.854	0.927	36.827	-0.081	-0.081	0.000	0.000	0.000	0.000
111	A	445	VAL	0	0.088	0.038	41.185	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	446	GLY	0	0.002	0.022	44.723	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	447	GLY	0	-0.052	-0.040	41.756	0.003	0.003	0.000	0.000	0.000	0.000
114	A	448	ASN	0	-0.022	-0.006	36.273	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	449	TYR	0	0.052	0.015	39.299	0.004	0.004	0.000	0.000	0.000	0.000
116	A	450	ASN	0	-0.025	-0.015	36.995	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	451	TYR	0	-0.056	-0.028	32.025	0.005	0.005	0.000	0.000	0.000	0.000
118	A	452	LEU	0	0.013	-0.005	36.888	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	453	TYR	0	0.028	0.009	37.165	0.005	0.005	0.000	0.000	0.000	0.000
120	A	454	ARG	1	0.844	0.909	38.663	-0.096	-0.096	0.000	0.000	0.000	0.000
121	A	462	LYS	1	0.980	0.972	34.966	-0.093	-0.093	0.000	0.000	0.000	0.000
122	A	463	PRO	0	-0.035	-0.031	31.414	0.004	0.004	0.000	0.000	0.000	0.000
123	A	464	PHE	0	-0.017	-0.007	26.060	0.006	0.006	0.000	0.000	0.000	0.000
124	A	465	GLU	-1	-0.885	-0.923	29.873	0.105	0.105	0.000	0.000	0.000	0.000
125	A	466	ARG	1	0.824	0.905	26.676	-0.166	-0.166	0.000	0.000	0.000	0.000
126	A	467	ASP	-1	-0.777	-0.843	32.743	0.086	0.086	0.000	0.000	0.000	0.000
127	A	468	ILE	0	-0.044	-0.046	33.063	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	492	LEU	0	0.010	0.012	39.703	0.001	0.001	0.000	0.000	0.000	0.000
129	A	493	GLN	0	-0.023	-0.018	42.578	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	494	SER	0	0.046	0.016	41.652	0.004	0.004	0.000	0.000	0.000	0.000
131	A	495	TYR	0	-0.051	-0.053	36.990	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	496	GLY	0	0.029	0.010	41.492	0.001	0.001	0.000	0.000	0.000	0.000
133	A	497	PHE	0	-0.034	-0.012	36.730	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	498	GLN	0	0.041	0.014	40.843	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	499	PRO	0	0.025	0.016	40.752	0.000	0.000	0.000	0.000	0.000	0.000
136	A	500	THR	0	0.012	0.006	41.763	0.000	0.000	0.000	0.000	0.000	0.000
137	A	501	ASN	0	-0.048	-0.014	42.268	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	502	GLY	0	0.059	0.031	43.366	0.000	0.000	0.000	0.000	0.000	0.000
139	A	503	VAL	0	0.039	0.003	38.746	0.002	0.002	0.000	0.000	0.000	0.000
140	A	504	GLY	0	0.012	0.014	39.749	0.004	0.004	0.000	0.000	0.000	0.000
141	A	505	TYR	0	0.022	-0.002	40.673	0.004	0.004	0.000	0.000	0.000	0.000
142	A	506	GLN	0	-0.029	0.001	38.052	0.003	0.003	0.000	0.000	0.000	0.000
143	A	507	PRO	0	-0.008	0.004	34.630	0.001	0.001	0.000	0.000	0.000	0.000
144	A	508	TYR	0	-0.002	-0.001	32.387	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	509	ARG	1	0.754	0.869	26.868	-0.128	-0.128	0.000	0.000	0.000	0.000
146	A	510	VAL	0	0.025	0.002	27.775	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	511	VAL	0	-0.016	-0.016	21.283	0.010	0.010	0.000	0.000	0.000	0.000
148	A	512	VAL	0	-0.014	0.000	24.609	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	513	LEU	0	-0.028	-0.005	18.234	0.023	0.023	0.000	0.000	0.000	0.000
150	A	514	SER	0	0.047	0.015	21.318	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	515	PHE	0	-0.040	-0.035	17.857	0.035	0.035	0.000	0.000	0.000	0.000
152	A	516	GLU	-1	-0.872	-0.929	18.854	0.182	0.182	0.000	0.000	0.000	0.000
153	A	517	LEU	0	0.002	-0.018	18.339	0.041	0.041	0.000	0.000	0.000	0.000
154	A	518	LEU	0	0.029	0.031	20.195	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	519	HIS	0	-0.007	0.003	19.700	0.025	0.025	0.000	0.000	0.000	0.000
156	A	520	ALA	0	-0.018	-0.007	18.869	-0.023	-0.023	0.000	0.000	0.000	0.000
157	A	521	PRO	0	-0.005	-0.018	14.691	0.016	0.016	0.000	0.000	0.000	0.000
158	A	522	ALA	0	0.041	0.031	12.302	0.036	0.036	0.000	0.000	0.000	0.000
159	A	523	THR	0	-0.084	-0.056	9.718	0.087	0.087	0.000	0.000	0.000	0.000
160	A	524	VAL	0	-0.030	-0.008	8.900	0.417	0.417	0.000	0.000	0.000	0.000
161	A	526	GLY	0	0.094	0.069	8.771	0.236	0.236	0.000	0.000	0.000	0.000
162	A	527	PRO	0	-0.084	-0.033	7.724	-0.122	-0.122	0.000	0.000	0.000	0.000
163	H	2	VAL	0	-0.016	0.004	14.020	-0.001	-0.001	0.000	0.000	0.000	0.000
164	H	3	GLN	0	-0.029	-0.012	15.880	0.022	0.022	0.000	0.000	0.000	0.000
165	H	4	LEU	0	0.005	-0.002	15.911	0.000	0.000	0.000	0.000	0.000	0.000
166	H	5	VAL	0	0.002	0.000	17.972	-0.008	-0.008	0.000	0.000	0.000	0.000
167	H	6	GLN	0	0.016	-0.017	19.393	0.017	0.017	0.000	0.000	0.000	0.000
168	H	7	SER	0	0.026	0.029	21.992	-0.008	-0.008	0.000	0.000	0.000	0.000
169	H	8	GLY	0	0.040	0.014	24.375	0.003	0.003	0.000	0.000	0.000	0.000
170	H	9	ALA	0	0.000	0.012	28.027	0.005	0.005	0.000	0.000	0.000	0.000
171	H	10	GLU	-1	-0.827	-0.916	29.784	0.010	0.010	0.000	0.000	0.000	0.000
172	H	11	VAL	0	-0.007	-0.006	32.724	0.003	0.003	0.000	0.000	0.000	0.000
173	H	12	LYS	1	0.824	0.920	30.806	-0.017	-0.017	0.000	0.000	0.000	0.000
174	H	13	LYS	1	0.961	0.977	36.391	-0.010	-0.010	0.000	0.000	0.000	0.000
175	H	14	PRO	0	0.030	-0.005	37.976	0.002	0.002	0.000	0.000	0.000	0.000
176	H	15	GLY	0	-0.004	0.008	38.192	-0.002	-0.002	0.000	0.000	0.000	0.000
177	H	16	ALA	0	-0.016	0.003	34.948	0.001	0.001	0.000	0.000	0.000	0.000
178	H	17	SER	0	-0.015	-0.009	29.921	0.002	0.002	0.000	0.000	0.000	0.000
179	H	18	VAL	0	0.010	0.001	28.068	-0.006	-0.006	0.000	0.000	0.000	0.000
180	H	19	LYS	1	0.954	0.988	20.355	-0.038	-0.038	0.000	0.000	0.000	0.000
181	H	20	VAL	0	0.009	0.021	23.658	-0.008	-0.008	0.000	0.000	0.000	0.000
182	H	21	SER	0	-0.002	-0.009	19.905	0.010	0.010	0.000	0.000	0.000	0.000
183	H	96	CYS	0	-0.031	-0.009	18.020	0.006	0.006	0.000	0.000	0.000	0.000
184	H	23	LYS	1	0.966	0.999	13.503	0.123	0.123	0.000	0.000	0.000	0.000
185	H	24	ALA	0	0.028	0.021	12.823	-0.012	-0.012	0.000	0.000	0.000	0.000
186	H	25	SER	0	-0.014	-0.012	11.434	-0.029	-0.029	0.000	0.000	0.000	0.000
187	H	26	GLY	0	0.065	0.019	11.363	0.033	0.033	0.000	0.000	0.000	0.000
188	H	27	TYR	0	-0.005	-0.002	10.292	-0.011	-0.011	0.000	0.000	0.000	0.000
189	H	28	PRO	0	0.060	0.022	6.100	-0.027	-0.027	0.000	0.000	0.000	0.000
190	H	29	PHE	0	0.030	0.012	6.613	0.199	0.199	0.000	0.000	0.000	0.000
191	H	30	THR	0	-0.008	-0.026	4.837	-0.530	-0.434	-0.001	-0.013	-0.082	0.000
192	H	31	SER	0	-0.030	-0.012	7.759	-0.046	-0.046	0.000	0.000	0.000	0.000
193	H	32	TYR	0	-0.036	-0.021	10.004	-0.094	-0.094	0.000	0.000	0.000	0.000
194	H	33	GLY	0	0.031	0.036	12.466	0.060	0.060	0.000	0.000	0.000	0.000
195	H	34	ILE	0	-0.032	-0.014	13.794	-0.038	-0.038	0.000	0.000	0.000	0.000
196	H	35	SER	0	-0.015	-0.019	16.940	0.005	0.005	0.000	0.000	0.000	0.000
197	H	36	TRP	0	-0.011	-0.016	19.392	-0.023	-0.023	0.000	0.000	0.000	0.000
198	H	37	VAL	0	0.003	-0.006	23.369	0.001	0.001	0.000	0.000	0.000	0.000
199	H	38	ARG	1	0.805	0.897	26.758	-0.054	-0.054	0.000	0.000	0.000	0.000
200	H	39	GLN	0	0.027	0.031	29.838	0.001	0.001	0.000	0.000	0.000	0.000
201	H	40	ALA	0	0.024	0.019	32.834	-0.003	-0.003	0.000	0.000	0.000	0.000
202	H	41	PRO	0	0.012	-0.015	36.022	0.000	0.000	0.000	0.000	0.000	0.000
203	H	42	GLY	0	0.013	0.011	38.503	0.000	0.000	0.000	0.000	0.000	0.000
204	H	43	GLN	0	-0.052	-0.006	37.116	0.002	0.002	0.000	0.000	0.000	0.000
205	H	44	GLY	0	0.072	0.034	35.840	-0.001	-0.001	0.000	0.000	0.000	0.000
206	H	45	LEU	0	-0.056	-0.020	29.605	0.000	0.000	0.000	0.000	0.000	0.000
207	H	46	GLU	-1	-0.764	-0.864	31.613	0.057	0.057	0.000	0.000	0.000	0.000
208	H	47	TRP	0	0.022	0.011	23.728	-0.003	-0.003	0.000	0.000	0.000	0.000
209	H	48	MET	0	-0.047	-0.014	26.095	-0.006	-0.006	0.000	0.000	0.000	0.000
210	H	49	GLY	0	0.041	-0.006	24.028	-0.001	-0.001	0.000	0.000	0.000	0.000
211	H	50	TRP	0	-0.094	-0.025	16.866	-0.006	-0.006	0.000	0.000	0.000	0.000
212	H	51	ILE	0	0.021	0.012	15.576	-0.007	-0.007	0.000	0.000	0.000	0.000
213	H	52	SER	0	-0.011	-0.011	13.464	0.040	0.040	0.000	0.000	0.000	0.000
214	H	53	THR	0	-0.012	-0.012	9.851	0.015	0.015	0.000	0.000	0.000	0.000
215	H	54	TYR	0	-0.051	-0.014	7.535	0.070	0.070	0.000	0.000	0.000	0.000
216	H	55	ASN	0	0.005	-0.017	9.963	-0.025	-0.025	0.000	0.000	0.000	0.000
217	H	56	GLY	0	0.043	0.036	12.953	-0.069	-0.069	0.000	0.000	0.000	0.000
218	H	57	ASN	0	-0.021	0.003	15.392	-0.081	-0.081	0.000	0.000	0.000	0.000
219	H	58	THR	0	-0.001	-0.019	17.840	0.013	0.013	0.000	0.000	0.000	0.000
220	H	59	ASN	0	-0.059	-0.014	20.319	-0.029	-0.029	0.000	0.000	0.000	0.000
221	H	60	TYR	0	0.084	0.028	22.780	-0.002	-0.002	0.000	0.000	0.000	0.000
222	H	61	ALA	0	0.024	0.019	26.244	-0.003	-0.003	0.000	0.000	0.000	0.000
223	H	62	GLN	0	0.016	-0.007	29.491	-0.004	-0.004	0.000	0.000	0.000	0.000
224	H	63	LYS	1	0.841	0.910	32.493	-0.057	-0.057	0.000	0.000	0.000	0.000
225	H	64	PHE	0	0.015	-0.015	29.107	-0.006	-0.006	0.000	0.000	0.000	0.000
226	H	65	GLN	0	0.010	0.022	28.917	0.000	0.000	0.000	0.000	0.000	0.000
227	H	66	GLY	0	0.046	0.027	29.348	-0.006	-0.006	0.000	0.000	0.000	0.000
228	H	67	ARG	1	0.691	0.814	30.554	-0.059	-0.059	0.000	0.000	0.000	0.000
229	H	68	VAL	0	0.002	0.002	24.693	-0.005	-0.005	0.000	0.000	0.000	0.000
230	H	69	THR	0	-0.051	-0.021	22.406	0.001	0.001	0.000	0.000	0.000	0.000
231	H	70	MET	0	-0.025	0.009	19.425	-0.006	-0.006	0.000	0.000	0.000	0.000
232	H	71	THR	0	0.005	-0.005	16.861	0.016	0.016	0.000	0.000	0.000	0.000
233	H	72	THR	0	0.015	-0.003	12.256	-0.010	-0.010	0.000	0.000	0.000	0.000
234	H	73	ASP	-1	-0.767	-0.819	10.669	0.186	0.186	0.000	0.000	0.000	0.000
235	H	74	THR	0	-0.001	-0.008	5.901	-0.186	-0.186	0.000	0.000	0.000	0.000
236	H	75	SER	0	-0.067	-0.039	6.772	0.128	0.128	0.000	0.000	0.000	0.000
237	H	76	THR	0	-0.027	-0.043	8.175	-0.146	-0.146	0.000	0.000	0.000	0.000
238	H	77	THR	0	-0.053	-0.019	8.817	-0.072	-0.072	0.000	0.000	0.000	0.000
239	H	78	THR	0	-0.014	-0.027	10.307	-0.070	-0.070	0.000	0.000	0.000	0.000
240	H	79	GLY	0	0.030	0.011	13.228	0.074	0.074	0.000	0.000	0.000	0.000
241	H	80	TYR	0	-0.076	-0.051	15.613	-0.055	-0.055	0.000	0.000	0.000	0.000
242	H	81	MET	0	0.014	0.014	19.230	0.021	0.021	0.000	0.000	0.000	0.000
243	H	82	GLU	-1	-0.830	-0.887	22.427	0.043	0.043	0.000	0.000	0.000	0.000
244	H	83	LEU	0	-0.011	0.002	25.231	0.007	0.007	0.000	0.000	0.000	0.000
245	H	84	ARG	1	0.851	0.877	25.538	-0.076	-0.076	0.000	0.000	0.000	0.000
246	H	85	ARG	1	0.892	0.938	31.275	-0.050	-0.050	0.000	0.000	0.000	0.000
247	H	86	LEU	0	0.010	0.022	32.001	0.002	0.002	0.000	0.000	0.000	0.000
248	H	87	ARG	1	0.869	0.912	35.498	-0.042	-0.042	0.000	0.000	0.000	0.000
249	H	88	SER	0	0.070	0.035	37.782	0.000	0.000	0.000	0.000	0.000	0.000
250	H	89	ASP	-1	-0.796	-0.883	38.845	0.032	0.032	0.000	0.000	0.000	0.000
251	H	90	ASP	-1	-0.767	-0.850	33.825	0.047	0.047	0.000	0.000	0.000	0.000
252	H	91	THR	0	-0.011	0.014	34.188	0.001	0.001	0.000	0.000	0.000	0.000
253	H	92	ALA	0	-0.020	-0.014	32.474	0.001	0.001	0.000	0.000	0.000	0.000
254	H	93	VAL	0	0.004	0.021	29.027	-0.002	-0.002	0.000	0.000	0.000	0.000
255	H	94	TYR	0	-0.013	-0.032	26.532	0.008	0.008	0.000	0.000	0.000	0.000
256	H	95	TYR	0	0.016	-0.004	24.849	-0.005	-0.005	0.000	0.000	0.000	0.000
257	H	97	ALA	0	0.021	-0.003	19.898	-0.016	-0.016	0.000	0.000	0.000	0.000
258	H	98	ARG	1	0.885	0.970	13.873	-0.077	-0.077	0.000	0.000	0.000	0.000
259	H	99	ASP	-1	-0.750	-0.870	16.502	0.175	0.175	0.000	0.000	0.000	0.000
260	H	100	TYR	0	0.027	0.010	15.938	0.030	0.030	0.000	0.000	0.000	0.000
261	H	101	THR	0	-0.011	-0.019	18.602	-0.018	-0.018	0.000	0.000	0.000	0.000
262	H	102	ARG	1	0.829	0.910	19.688	-0.208	-0.208	0.000	0.000	0.000	0.000
263	H	103	GLY	0	0.005	0.013	16.992	0.013	0.013	0.000	0.000	0.000	0.000
264	H	104	ALA	0	0.023	0.009	12.211	-0.010	-0.010	0.000	0.000	0.000	0.000
265	H	105	TRP	0	-0.021	-0.009	7.494	0.033	0.033	0.000	0.000	0.000	0.000
266	H	106	PHE	0	-0.010	-0.029	13.806	-0.025	-0.025	0.000	0.000	0.000	0.000
267	H	107	GLY	0	0.008	0.024	17.456	-0.035	-0.035	0.000	0.000	0.000	0.000
268	H	108	GLU	-1	-0.861	-0.917	19.456	0.219	0.219	0.000	0.000	0.000	0.000
269	H	109	SER	0	-0.011	-0.017	21.216	0.013	0.013	0.000	0.000	0.000	0.000
270	H	110	LEU	0	-0.003	0.016	17.867	0.009	0.009	0.000	0.000	0.000	0.000
271	H	111	ILE	0	-0.025	-0.008	22.576	-0.017	-0.017	0.000	0.000	0.000	0.000
272	H	112	GLY	0	0.016	-0.010	22.136	0.000	0.000	0.000	0.000	0.000	0.000
273	H	113	GLY	0	0.023	0.018	21.878	-0.009	-0.009	0.000	0.000	0.000	0.000
274	H	114	PHE	0	-0.062	-0.019	21.033	0.011	0.011	0.000	0.000	0.000	0.000
275	H	115	ASP	-1	-0.804	-0.917	18.442	0.103	0.103	0.000	0.000	0.000	0.000
276	H	116	ASN	0	-0.085	-0.061	18.073	-0.015	-0.015	0.000	0.000	0.000	0.000
277	H	117	TRP	0	0.019	0.002	19.580	0.016	0.016	0.000	0.000	0.000	0.000
278	H	118	GLY	0	0.034	0.014	21.516	-0.012	-0.012	0.000	0.000	0.000	0.000
279	H	119	GLN	0	-0.042	-0.039	21.934	0.002	0.002	0.000	0.000	0.000	0.000
280	H	120	GLY	0	0.014	0.023	24.506	0.001	0.001	0.000	0.000	0.000	0.000
281	H	121	THR	0	-0.072	-0.034	25.917	-0.007	-0.007	0.000	0.000	0.000	0.000
282	H	122	LEU	0	0.000	0.012	28.056	0.006	0.006	0.000	0.000	0.000	0.000
283	H	123	VAL	0	0.007	0.003	29.643	-0.003	-0.003	0.000	0.000	0.000	0.000
284	H	124	THR	0	-0.021	-0.032	32.634	0.001	0.001	0.000	0.000	0.000	0.000
285	L	2	ILE	0	-0.022	-0.019	35.363	-0.001	-0.001	0.000	0.000	0.000	0.000
286	L	3	VAL	0	0.021	0.023	36.658	0.001	0.001	0.000	0.000	0.000	0.000
287	L	4	LEU	0	0.031	0.010	34.335	-0.001	-0.001	0.000	0.000	0.000	0.000
288	L	5	THR	0	-0.022	-0.020	38.683	-0.003	-0.003	0.000	0.000	0.000	0.000
289	L	6	GLN	0	0.048	-0.016	37.110	0.004	0.004	0.000	0.000	0.000	0.000
290	L	7	SER	0	-0.015	-0.006	41.604	-0.001	-0.001	0.000	0.000	0.000	0.000
291	L	8	PRO	0	0.012	0.008	44.905	-0.001	-0.001	0.000	0.000	0.000	0.000
292	L	9	GLY	0	0.042	0.044	44.023	0.001	0.001	0.000	0.000	0.000	0.000
293	L	10	THR	0	0.015	-0.006	43.747	0.001	0.001	0.000	0.000	0.000	0.000
294	L	11	LEU	0	-0.048	-0.010	43.683	0.000	0.000	0.000	0.000	0.000	0.000
295	L	12	SER	0	0.014	-0.003	45.809	0.000	0.000	0.000	0.000	0.000	0.000
296	L	13	LEU	0	-0.013	0.001	45.670	0.000	0.000	0.000	0.000	0.000	0.000
297	L	14	SER	0	0.024	0.017	47.259	-0.001	-0.001	0.000	0.000	0.000	0.000
298	L	15	PRO	0	-0.022	-0.023	45.177	0.001	0.001	0.000	0.000	0.000	0.000
299	L	16	GLY	0	-0.027	-0.009	45.061	-0.001	-0.001	0.000	0.000	0.000	0.000
300	L	17	GLU	-1	-0.831	-0.892	46.553	0.014	0.014	0.000	0.000	0.000	0.000
301	L	18	ARG	1	0.916	0.963	44.023	-0.025	-0.025	0.000	0.000	0.000	0.000
302	L	19	ALA	0	0.041	0.027	41.872	0.000	0.000	0.000	0.000	0.000	0.000
303	L	20	THR	0	-0.074	-0.065	42.380	0.002	0.002	0.000	0.000	0.000	0.000
304	L	21	LEU	0	0.026	0.032	38.229	-0.001	-0.001	0.000	0.000	0.000	0.000
305	L	22	SER	0	0.029	0.006	40.337	0.001	0.001	0.000	0.000	0.000	0.000
306	L	89	CYS	0	-0.087	-0.015	32.884	0.002	0.002	0.000	0.000	0.000	0.000
307	L	24	ARG	1	0.858	0.918	39.927	-0.038	-0.038	0.000	0.000	0.000	0.000
308	L	25	ALA	0	-0.003	0.000	38.419	0.001	0.001	0.000	0.000	0.000	0.000
309	L	26	SER	0	-0.028	-0.028	40.279	-0.001	-0.001	0.000	0.000	0.000	0.000
310	L	27	GLN	0	0.018	0.008	38.928	-0.001	-0.001	0.000	0.000	0.000	0.000
311	L	28	THR	0	-0.029	-0.019	39.507	0.000	0.000	0.000	0.000	0.000	0.000
312	L	29	VAL	0	-0.018	-0.007	34.462	0.004	0.004	0.000	0.000	0.000	0.000
313	L	30	SER	0	-0.008	-0.002	31.171	-0.005	-0.005	0.000	0.000	0.000	0.000
314	L	31	SER	0	0.027	0.008	33.276	0.001	0.001	0.000	0.000	0.000	0.000
315	L	32	THR	0	0.028	0.018	28.870	-0.002	-0.002	0.000	0.000	0.000	0.000
316	L	33	SER	0	-0.060	-0.050	28.361	0.011	0.011	0.000	0.000	0.000	0.000
317	L	34	LEU	0	0.001	0.023	29.700	-0.001	-0.001	0.000	0.000	0.000	0.000
318	L	35	ALA	0	0.022	0.015	27.497	0.001	0.001	0.000	0.000	0.000	0.000
319	L	36	TRP	0	0.009	-0.007	29.556	-0.004	-0.004	0.000	0.000	0.000	0.000
320	L	37	TYR	0	-0.006	-0.023	25.319	0.000	0.000	0.000	0.000	0.000	0.000
321	L	38	GLN	0	0.056	0.042	30.311	-0.004	-0.004	0.000	0.000	0.000	0.000
322	L	39	GLN	0	-0.003	-0.012	31.136	0.000	0.000	0.000	0.000	0.000	0.000
323	L	40	LYS	1	0.914	0.959	30.472	-0.018	-0.018	0.000	0.000	0.000	0.000
324	L	41	PRO	0	0.046	0.002	33.926	0.001	0.001	0.000	0.000	0.000	0.000
325	L	42	GLY	0	0.007	0.005	34.366	-0.003	-0.003	0.000	0.000	0.000	0.000
326	L	43	GLN	0	-0.037	0.000	30.152	-0.003	-0.003	0.000	0.000	0.000	0.000
327	L	44	ALA	0	0.054	0.032	26.283	0.004	0.004	0.000	0.000	0.000	0.000
328	L	45	PRO	0	-0.049	-0.028	27.648	-0.004	-0.004	0.000	0.000	0.000	0.000
329	L	46	ARG	1	0.893	0.955	25.943	-0.016	-0.016	0.000	0.000	0.000	0.000
330	L	47	LEU	0	0.024	0.015	23.623	-0.001	-0.001	0.000	0.000	0.000	0.000
331	L	48	LEU	0	-0.052	-0.027	26.620	-0.006	-0.006	0.000	0.000	0.000	0.000
332	L	49	ILE	0	-0.014	-0.005	29.127	-0.002	-0.002	0.000	0.000	0.000	0.000
333	L	50	TYR	0	0.026	0.014	24.867	0.006	0.006	0.000	0.000	0.000	0.000
334	L	51	GLY	0	0.061	0.029	27.998	-0.002	-0.002	0.000	0.000	0.000	0.000
335	L	52	ALA	0	-0.044	-0.023	29.338	-0.004	-0.004	0.000	0.000	0.000	0.000
336	L	53	SER	0	-0.058	-0.037	31.838	-0.005	-0.005	0.000	0.000	0.000	0.000
337	L	54	SER	0	-0.023	0.013	27.976	-0.004	-0.004	0.000	0.000	0.000	0.000
338	L	55	ARG	1	0.848	0.912	29.040	-0.031	-0.031	0.000	0.000	0.000	0.000
339	L	56	ALA	0	0.015	0.013	24.601	0.003	0.003	0.000	0.000	0.000	0.000
340	L	57	THR	0	0.036	-0.006	21.374	-0.005	-0.005	0.000	0.000	0.000	0.000
341	L	58	GLY	0	0.009	0.011	24.111	-0.002	-0.002	0.000	0.000	0.000	0.000
342	L	59	ILE	0	-0.083	-0.022	25.998	-0.004	-0.004	0.000	0.000	0.000	0.000
343	L	60	PRO	0	0.003	-0.009	29.091	0.001	0.001	0.000	0.000	0.000	0.000
344	L	61	ASP	-1	-0.823	-0.922	32.631	0.023	0.023	0.000	0.000	0.000	0.000
345	L	62	ARG	1	0.760	0.894	34.734	-0.009	-0.009	0.000	0.000	0.000	0.000
346	L	63	PHE	0	0.007	0.015	33.144	0.001	0.001	0.000	0.000	0.000	0.000
347	L	64	SER	0	0.032	0.010	34.680	0.003	0.003	0.000	0.000	0.000	0.000
348	L	65	GLY	0	0.042	0.033	35.095	-0.002	-0.002	0.000	0.000	0.000	0.000
349	L	66	SER	0	-0.003	-0.001	35.974	0.001	0.001	0.000	0.000	0.000	0.000
350	L	67	GLY	0	0.043	0.009	37.803	-0.001	-0.001	0.000	0.000	0.000	0.000
351	L	68	SER	0	-0.032	-0.014	38.404	0.003	0.003	0.000	0.000	0.000	0.000
352	L	69	GLY	0	0.053	0.020	39.353	-0.003	-0.003	0.000	0.000	0.000	0.000
353	L	70	THR	0	0.031	0.015	39.483	0.004	0.004	0.000	0.000	0.000	0.000
354	L	71	ASP	-1	-0.867	-0.904	41.577	0.040	0.040	0.000	0.000	0.000	0.000
355	L	72	PHE	0	0.027	0.016	36.115	0.002	0.002	0.000	0.000	0.000	0.000
356	L	73	THR	0	-0.038	-0.025	39.112	-0.003	-0.003	0.000	0.000	0.000	0.000
357	L	74	LEU	0	0.004	0.023	34.563	0.002	0.002	0.000	0.000	0.000	0.000
358	L	75	THR	0	-0.090	-0.052	37.770	-0.003	-0.003	0.000	0.000	0.000	0.000
359	L	76	ILE	0	0.045	0.018	37.782	0.001	0.001	0.000	0.000	0.000	0.000
360	L	77	SER	0	-0.034	-0.025	39.902	-0.002	-0.002	0.000	0.000	0.000	0.000
361	L	78	ARG	1	0.934	0.962	40.110	-0.010	-0.010	0.000	0.000	0.000	0.000
362	L	79	LEU	0	-0.009	0.011	40.860	0.001	0.001	0.000	0.000	0.000	0.000
363	L	80	GLU	-1	-0.756	-0.867	38.663	0.005	0.005	0.000	0.000	0.000	0.000
364	L	81	PRO	0	0.028	-0.001	40.863	0.001	0.001	0.000	0.000	0.000	0.000
365	L	82	GLU	-1	-0.940	-0.963	35.209	0.001	0.001	0.000	0.000	0.000	0.000
366	L	83	ASP	-1	-0.862	-0.939	36.428	0.017	0.017	0.000	0.000	0.000	0.000
367	L	84	PHE	0	0.017	0.022	38.155	0.003	0.003	0.000	0.000	0.000	0.000
368	L	85	ALA	0	-0.042	-0.035	35.398	-0.001	-0.001	0.000	0.000	0.000	0.000
369	L	86	VAL	0	0.015	0.007	36.290	0.000	0.000	0.000	0.000	0.000	0.000
370	L	87	TYR	0	-0.017	-0.015	34.798	0.002	0.002	0.000	0.000	0.000	0.000
371	L	88	TYR	0	0.001	0.007	32.389	0.000	0.000	0.000	0.000	0.000	0.000
372	L	90	GLN	0	0.051	0.035	26.056	0.001	0.001	0.000	0.000	0.000	0.000
373	L	91	GLN	0	0.023	0.011	31.027	0.001	0.001	0.000	0.000	0.000	0.000
374	L	92	HIS	0	0.009	-0.002	26.073	-0.006	-0.006	0.000	0.000	0.000	0.000
375	L	93	ASP	-1	-0.847	-0.888	27.275	0.133	0.133	0.000	0.000	0.000	0.000
376	L	94	THR	0	-0.012	-0.011	28.848	0.007	0.007	0.000	0.000	0.000	0.000
377	L	95	SER	0	0.019	0.010	28.813	-0.005	-0.005	0.000	0.000	0.000	0.000
378	L	96	LEU	0	-0.021	-0.007	25.362	0.002	0.002	0.000	0.000	0.000	0.000
379	L	97	THR	0	-0.027	-0.013	29.279	-0.005	-0.005	0.000	0.000	0.000	0.000
380	L	98	PHE	0	-0.027	-0.016	27.540	0.003	0.003	0.000	0.000	0.000	0.000
381	L	99	GLY	0	0.031	0.013	33.270	-0.002	-0.002	0.000	0.000	0.000	0.000
382	L	100	GLY	0	-0.050	-0.035	36.192	0.000	0.000	0.000	0.000	0.000	0.000
383	L	101	GLY	0	-0.007	0.002	37.348	-0.002	-0.002	0.000	0.000	0.000	0.000
384	L	102	THR	0	-0.042	-0.017	38.141	0.000	0.000	0.000	0.000	0.000	0.000
385	L	103	LYS	1	0.833	0.923	39.471	-0.016	-0.016	0.000	0.000	0.000	0.000
386	L	104	VAL	0	-0.001	0.003	40.499	0.000	0.000	0.000	0.000	0.000	0.000
387	L	105	GLU	-1	-0.925	-0.986	42.160	0.013	0.013	0.000	0.000	0.000	0.000

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