FMO DATABASE

FMODB ID: LL4L9

Calculation Name: 6WPT-CHL-EM148

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 6WPT

Chain ID: CHL

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:

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	390
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6481648.319976
FMO2-HF: Nuclear repulsion	6328348.813514
FMO2-HF: Total energy	-153299.506462
FMO2-MP2: Total energy	-153745.582668

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Antigen and antibody binding energy (frag 1-165 : frag 166-390)

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.
-432.7100	-404.0804	183.3514	-81.3849	-130.5961	-0.0836

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.
-1.633	0.256	0.027	-0.713	-1.203	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.005

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	0.024	0.012	3.849	-0.134	1.122	-0.014	-0.501	-0.741	0.002
4	C	361	CYS	0	-0.050	-0.006	5.674	0.433	0.433	0.000	0.000	0.000	0.000
5	C	337	PRO	0	0.047	0.038	9.329	-0.258	-0.258	0.000	0.000	0.000	0.000
6	C	338	PHE	0	0.058	0.004	12.151	-0.107	-0.107	0.000	0.000	0.000	0.000
7	C	339	GLY	0	0.029	0.017	14.707	-0.071	-0.071	0.000	0.000	0.000	0.000
8	C	340	GLU	-1	-0.791	-0.887	14.176	0.509	0.509	0.000	0.000	0.000	0.000
9	C	341	VAL	0	-0.064	-0.026	17.122	-0.022	-0.022	0.000	0.000	0.000	0.000
10	C	342	PHE	0	0.030	-0.003	18.614	-0.035	-0.035	0.000	0.000	0.000	0.000
11	C	343	ASN	0	-0.007	0.003	19.234	-0.047	-0.047	0.000	0.000	0.000	0.000
12	C	344	ALA	0	0.039	0.038	21.677	-0.014	-0.014	0.000	0.000	0.000	0.000
13	C	345	THR	0	-0.016	-0.039	22.970	-0.018	-0.018	0.000	0.000	0.000	0.000
14	C	346	ARG	1	0.795	0.874	26.199	-0.157	-0.157	0.000	0.000	0.000	0.000
15	C	347	PHE	0	0.035	0.021	24.106	0.016	0.016	0.000	0.000	0.000	0.000
16	C	348	ALA	0	-0.002	0.012	28.074	-0.012	-0.012	0.000	0.000	0.000	0.000
17	C	349	SER	0	0.004	-0.004	29.905	0.000	0.000	0.000	0.000	0.000	0.000
18	C	350	VAL	0	0.034	0.012	32.244	0.007	0.007	0.000	0.000	0.000	0.000
19	C	351	TYR	0	0.009	0.008	33.483	0.005	0.005	0.000	0.000	0.000	0.000
20	C	352	ALA	0	-0.040	-0.012	32.364	0.001	0.001	0.000	0.000	0.000	0.000
21	C	353	TRP	0	-0.039	0.007	26.253	0.018	0.018	0.000	0.000	0.000	0.000
22	C	354	ASN	0	-0.013	-0.009	23.574	0.014	0.014	0.000	0.000	0.000	0.000
23	C	355	ARG	1	0.860	0.940	22.260	-0.290	-0.290	0.000	0.000	0.000	0.000
24	C	356	LYS	1	0.821	0.909	18.345	-0.344	-0.344	0.000	0.000	0.000	0.000
25	C	357	ARG	1	0.883	0.935	15.622	-0.518	-0.518	0.000	0.000	0.000	0.000
26	C	358	ILE	0	0.003	0.001	12.334	0.047	0.047	0.000	0.000	0.000	0.000
27	C	359	SER	0	-0.015	-0.021	11.289	-0.080	-0.080	0.000	0.000	0.000	0.000
28	C	360	ASN	0	0.004	-0.010	7.193	-0.012	-0.012	0.000	0.000	0.000	0.000
29	C	362	VAL	0	0.054	0.031	3.684	-0.713	-0.144	0.042	-0.203	-0.409	0.001
30	C	363	ALA	0	-0.005	-0.024	6.504	-0.614	-0.614	0.000	0.000	0.000	0.000
31	C	364	ASP	-1	-0.768	-0.855	10.293	0.235	0.235	0.000	0.000	0.000	0.000
32	C	365	TYR	0	0.029	0.002	11.697	-0.058	-0.058	0.000	0.000	0.000	0.000
33	C	366	SER	0	-0.087	-0.065	14.515	-0.080	-0.080	0.000	0.000	0.000	0.000
34	C	367	VAL	0	0.003	-0.002	14.580	-0.040	-0.040	0.000	0.000	0.000	0.000
35	C	368	LEU	0	-0.035	-0.023	17.008	-0.024	-0.024	0.000	0.000	0.000	0.000
36	C	369	TYR	0	-0.007	-0.010	19.120	-0.026	-0.026	0.000	0.000	0.000	0.000
37	C	370	ASN	0	0.010	-0.003	19.145	-0.024	-0.024	0.000	0.000	0.000	0.000
38	C	371	SER	0	-0.020	0.016	21.315	-0.029	-0.029	0.000	0.000	0.000	0.000
39	C	372	ALA	0	0.025	0.001	22.998	0.004	0.004	0.000	0.000	0.000	0.000
40	C	373	SER	0	-0.053	-0.023	24.440	-0.004	-0.004	0.000	0.000	0.000	0.000
41	C	374	PHE	0	-0.049	-0.017	21.500	0.004	0.004	0.000	0.000	0.000	0.000
42	C	375	SER	0	0.021	-0.001	27.183	-0.007	-0.007	0.000	0.000	0.000	0.000
43	C	376	THR	0	-0.058	-0.034	28.957	-0.006	-0.006	0.000	0.000	0.000	0.000
44	C	377	PHE	0	0.067	0.027	24.605	0.015	0.015	0.000	0.000	0.000	0.000
45	C	378	LYS	1	0.903	0.981	26.395	-0.155	-0.155	0.000	0.000	0.000	0.000
46	C	432	CYS	0	-0.112	-0.027	21.900	-0.008	-0.008	0.000	0.000	0.000	0.000
47	C	380	TYR	0	0.007	-0.014	26.123	-0.026	-0.026	0.000	0.000	0.000	0.000
48	C	381	GLY	0	0.076	0.040	26.219	-0.011	-0.011	0.000	0.000	0.000	0.000
49	C	382	VAL	0	-0.014	-0.008	21.164	0.006	0.006	0.000	0.000	0.000	0.000
50	C	383	SER	0	0.013	0.008	23.723	-0.011	-0.011	0.000	0.000	0.000	0.000
51	C	384	PRO	0	0.059	0.006	21.907	0.025	0.025	0.000	0.000	0.000	0.000
52	C	385	THR	0	-0.025	-0.018	20.493	0.023	0.023	0.000	0.000	0.000	0.000
53	C	386	LYS	1	0.878	0.942	19.929	-0.169	-0.169	0.000	0.000	0.000	0.000
54	C	387	LEU	0	-0.022	-0.006	16.969	0.019	0.019	0.000	0.000	0.000	0.000
55	C	388	ASN	0	0.003	-0.014	13.929	0.146	0.146	0.000	0.000	0.000	0.000
56	C	389	ASP	-1	-0.841	-0.913	13.852	0.253	0.253	0.000	0.000	0.000	0.000
57	C	390	LEU	0	-0.038	-0.004	15.612	-0.013	-0.013	0.000	0.000	0.000	0.000
58	C	525	CYS	0	-0.037	-0.016	8.157	-0.239	-0.239	0.000	0.000	0.000	0.000
59	C	392	PHE	0	0.018	0.010	13.347	-0.115	-0.115	0.000	0.000	0.000	0.000
60	C	393	THR	0	-0.003	-0.008	13.488	0.121	0.121	0.000	0.000	0.000	0.000
61	C	394	ASN	0	-0.007	-0.003	14.435	0.086	0.086	0.000	0.000	0.000	0.000
62	C	395	VAL	0	0.026	0.028	14.462	-0.037	-0.037	0.000	0.000	0.000	0.000
63	C	396	TYR	0	-0.034	-0.020	16.513	0.032	0.032	0.000	0.000	0.000	0.000
64	C	397	ALA	0	0.029	0.017	18.717	-0.022	-0.022	0.000	0.000	0.000	0.000
65	C	398	ASP	-1	-0.765	-0.846	20.466	0.276	0.276	0.000	0.000	0.000	0.000
66	C	399	SER	0	-0.010	-0.003	23.366	-0.013	-0.013	0.000	0.000	0.000	0.000
67	C	400	PHE	0	-0.005	-0.024	25.252	-0.011	-0.011	0.000	0.000	0.000	0.000
68	C	401	VAL	0	-0.006	0.008	29.018	0.000	0.000	0.000	0.000	0.000	0.000
69	C	402	ILE	0	-0.013	0.004	31.935	-0.005	-0.005	0.000	0.000	0.000	0.000
70	C	403	ARG	1	0.813	0.892	34.828	-0.094	-0.094	0.000	0.000	0.000	0.000
71	C	404	GLY	0	0.036	0.015	36.603	0.002	0.002	0.000	0.000	0.000	0.000
72	C	405	ASP	-1	-0.835	-0.901	37.674	0.090	0.090	0.000	0.000	0.000	0.000
73	C	406	GLU	-1	-0.802	-0.891	37.785	0.101	0.101	0.000	0.000	0.000	0.000
74	C	407	VAL	0	0.018	0.014	32.431	0.006	0.006	0.000	0.000	0.000	0.000
75	C	408	ARG	1	0.843	0.900	33.896	-0.083	-0.083	0.000	0.000	0.000	0.000
76	C	409	GLN	0	0.022	0.005	36.237	0.001	0.001	0.000	0.000	0.000	0.000
77	C	410	ILE	0	-0.048	-0.009	29.519	0.005	0.005	0.000	0.000	0.000	0.000
78	C	411	ALA	0	0.008	-0.010	31.110	0.009	0.009	0.000	0.000	0.000	0.000
79	C	412	PRO	0	0.028	0.023	30.627	-0.002	-0.002	0.000	0.000	0.000	0.000
80	C	413	GLY	0	0.030	0.015	33.280	-0.006	-0.006	0.000	0.000	0.000	0.000
81	C	414	GLN	0	-0.136	-0.050	35.661	-0.012	-0.012	0.000	0.000	0.000	0.000
82	C	415	THR	0	0.009	-0.001	38.050	0.002	0.002	0.000	0.000	0.000	0.000
83	C	416	GLY	0	-0.022	-0.017	40.641	0.000	0.000	0.000	0.000	0.000	0.000
84	C	417	LYS	1	0.945	0.970	40.574	-0.083	-0.083	0.000	0.000	0.000	0.000
85	C	418	ILE	0	-0.028	-0.007	34.474	0.003	0.003	0.000	0.000	0.000	0.000
86	C	419	ALA	0	0.046	0.029	35.847	0.005	0.005	0.000	0.000	0.000	0.000
87	C	420	ASP	-1	-0.813	-0.904	36.931	0.108	0.108	0.000	0.000	0.000	0.000
88	C	421	TYR	0	-0.048	-0.018	39.150	-0.002	-0.002	0.000	0.000	0.000	0.000
89	C	422	ASN	0	-0.091	-0.049	35.533	0.000	0.000	0.000	0.000	0.000	0.000
90	C	423	TYR	0	0.005	-0.047	26.471	0.006	0.006	0.000	0.000	0.000	0.000
91	C	424	LYS	1	0.935	0.988	33.059	-0.125	-0.125	0.000	0.000	0.000	0.000
92	C	425	LEU	0	-0.005	0.004	27.905	0.012	0.012	0.000	0.000	0.000	0.000
93	C	426	PRO	0	-0.002	-0.005	28.458	-0.011	-0.011	0.000	0.000	0.000	0.000
94	C	427	ASP	-1	-0.857	-0.943	31.633	0.130	0.130	0.000	0.000	0.000	0.000
95	C	428	ASP	-1	-0.927	-0.962	30.728	0.162	0.162	0.000	0.000	0.000	0.000
96	C	429	PHE	0	-0.037	-0.015	24.724	0.015	0.015	0.000	0.000	0.000	0.000
97	C	430	THR	0	0.011	0.003	22.674	-0.007	-0.007	0.000	0.000	0.000	0.000
98	C	431	GLY	0	0.042	0.007	22.135	0.026	0.026	0.000	0.000	0.000	0.000
99	C	433	VAL	0	0.007	0.012	23.570	0.020	0.020	0.000	0.000	0.000	0.000
100	C	434	ILE	0	-0.010	0.000	21.254	-0.011	-0.011	0.000	0.000	0.000	0.000
101	C	435	ALA	0	-0.001	-0.001	25.406	0.005	0.005	0.000	0.000	0.000	0.000
102	C	436	TRP	0	0.043	0.019	24.092	0.000	0.000	0.000	0.000	0.000	0.000
103	C	437	ASN	0	-0.022	-0.011	29.436	0.000	0.000	0.000	0.000	0.000	0.000
104	C	438	SER	0	0.019	-0.018	30.683	0.001	0.001	0.000	0.000	0.000	0.000
105	C	439	ASN	0	0.018	0.014	32.428	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	440	ASN	0	-0.009	-0.007	32.092	0.000	0.000	0.000	0.000	0.000	0.000
107	C	441	LEU	0	-0.040	-0.014	28.749	0.000	0.000	0.000	0.000	0.000	0.000
108	C	442	ASP	-1	-0.748	-0.834	31.746	0.143	0.143	0.000	0.000	0.000	0.000
109	C	443	SER	0	-0.001	-0.022	34.386	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	444	LYS	1	0.814	0.911	35.041	-0.100	-0.100	0.000	0.000	0.000	0.000
111	C	445	VAL	0	0.103	0.052	40.540	-0.003	-0.003	0.000	0.000	0.000	0.000
112	C	446	GLY	0	0.004	0.021	41.978	-0.002	-0.002	0.000	0.000	0.000	0.000
113	C	447	GLY	0	-0.010	-0.021	41.515	0.005	0.005	0.000	0.000	0.000	0.000
114	C	448	ASN	0	-0.098	-0.047	36.242	-0.004	-0.004	0.000	0.000	0.000	0.000
115	C	449	TYR	0	0.064	0.026	40.365	0.001	0.001	0.000	0.000	0.000	0.000
116	C	450	ASN	0	-0.041	-0.028	37.210	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	451	TYR	0	-0.035	-0.014	32.579	0.002	0.002	0.000	0.000	0.000	0.000
118	C	452	LEU	0	0.017	0.002	37.148	-0.005	-0.005	0.000	0.000	0.000	0.000
119	C	453	TYR	0	-0.006	-0.014	37.143	0.007	0.007	0.000	0.000	0.000	0.000
120	C	454	ARG	1	0.817	0.875	39.262	-0.115	-0.115	0.000	0.000	0.000	0.000
121	C	462	LYS	1	0.908	0.937	32.450	-0.153	-0.153	0.000	0.000	0.000	0.000
122	C	463	PRO	0	-0.013	-0.015	31.367	0.004	0.004	0.000	0.000	0.000	0.000
123	C	464	PHE	0	-0.019	-0.017	25.845	0.005	0.005	0.000	0.000	0.000	0.000
124	C	465	GLU	-1	-0.865	-0.914	29.763	0.146	0.146	0.000	0.000	0.000	0.000
125	C	466	ARG	1	0.872	0.932	26.273	-0.220	-0.220	0.000	0.000	0.000	0.000
126	C	467	ASP	-1	-0.790	-0.874	32.466	0.114	0.114	0.000	0.000	0.000	0.000
127	C	468	ILE	0	-0.001	-0.007	33.111	-0.003	-0.003	0.000	0.000	0.000	0.000
128	C	469	SER	0	-0.008	0.007	36.397	-0.006	-0.006	0.000	0.000	0.000	0.000
129	C	470	THR	0	-0.014	-0.006	39.881	-0.002	-0.002	0.000	0.000	0.000	0.000
130	C	491	PRO	0	0.038	0.012	43.966	0.000	0.000	0.000	0.000	0.000	0.000
131	C	492	LEU	0	-0.019	-0.002	39.640	0.002	0.002	0.000	0.000	0.000	0.000
132	C	493	GLN	0	-0.014	0.008	42.657	-0.003	-0.003	0.000	0.000	0.000	0.000
133	C	494	SER	0	0.030	0.017	41.458	0.005	0.005	0.000	0.000	0.000	0.000
134	C	495	TYR	0	-0.036	-0.025	37.234	-0.002	-0.002	0.000	0.000	0.000	0.000
135	C	496	GLY	0	0.015	-0.004	41.413	0.000	0.000	0.000	0.000	0.000	0.000
136	C	497	PHE	0	-0.032	-0.007	36.593	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	498	GLN	0	0.052	0.024	40.705	-0.001	-0.001	0.000	0.000	0.000	0.000
138	C	499	PRO	0	0.026	0.010	40.363	0.001	0.001	0.000	0.000	0.000	0.000
139	C	500	THR	0	0.018	0.010	41.518	0.000	0.000	0.000	0.000	0.000	0.000
140	C	501	ASN	0	-0.020	0.012	42.627	-0.006	-0.006	0.000	0.000	0.000	0.000
141	C	502	GLY	0	0.064	0.034	43.178	0.001	0.001	0.000	0.000	0.000	0.000
142	C	503	VAL	0	0.062	0.014	38.545	0.003	0.003	0.000	0.000	0.000	0.000
143	C	504	GLY	0	0.006	0.005	39.692	0.005	0.005	0.000	0.000	0.000	0.000
144	C	505	TYR	0	-0.019	-0.030	41.467	0.003	0.003	0.000	0.000	0.000	0.000
145	C	506	GLN	0	-0.013	0.011	37.826	0.003	0.003	0.000	0.000	0.000	0.000
146	C	507	PRO	0	-0.010	0.001	34.458	0.002	0.002	0.000	0.000	0.000	0.000
147	C	508	TYR	0	0.002	0.000	32.186	-0.003	-0.003	0.000	0.000	0.000	0.000
148	C	509	ARG	1	0.741	0.861	26.680	-0.168	-0.168	0.000	0.000	0.000	0.000
149	C	510	VAL	0	0.019	-0.004	27.655	-0.002	-0.002	0.000	0.000	0.000	0.000
150	C	511	VAL	0	-0.010	-0.011	21.072	0.009	0.009	0.000	0.000	0.000	0.000
151	C	512	VAL	0	-0.012	0.004	24.317	-0.004	-0.004	0.000	0.000	0.000	0.000
152	C	513	LEU	0	-0.033	-0.009	17.981	0.028	0.028	0.000	0.000	0.000	0.000
153	C	514	SER	0	-0.009	-0.018	21.007	-0.032	-0.032	0.000	0.000	0.000	0.000
154	C	515	PHE	0	-0.015	-0.025	17.338	0.053	0.053	0.000	0.000	0.000	0.000
155	C	516	GLU	-1	-0.826	-0.898	18.558	0.303	0.303	0.000	0.000	0.000	0.000
156	C	517	LEU	0	0.042	0.011	18.274	0.051	0.051	0.000	0.000	0.000	0.000
157	C	518	LEU	0	0.005	0.013	16.145	0.002	0.002	0.000	0.000	0.000	0.000
158	C	519	HIS	0	-0.048	-0.031	18.985	-0.044	-0.044	0.000	0.000	0.000	0.000
159	C	520	ALA	0	0.026	0.035	19.148	-0.030	-0.030	0.000	0.000	0.000	0.000
160	C	521	PRO	0	0.014	-0.021	14.735	0.025	0.025	0.000	0.000	0.000	0.000
161	C	522	ALA	0	0.006	0.015	13.203	0.028	0.028	0.000	0.000	0.000	0.000
162	C	523	THR	0	-0.054	-0.037	9.391	-0.012	-0.012	0.000	0.000	0.000	0.000
163	C	524	VAL	0	-0.031	-0.014	9.069	0.404	0.404	0.000	0.000	0.000	0.000
164	C	526	GLY	0	0.098	0.070	9.030	0.333	0.333	0.000	0.000	0.000	0.000
165	C	527	PRO	0	-0.102	-0.045	8.076	-0.108	-0.108	0.000	0.000	0.000	0.000
166	H	2	VAL	0	-0.013	0.003	13.924	-0.008	-0.008	0.000	0.000	0.000	0.000
167	H	3	GLN	0	-0.069	-0.043	15.686	0.030	0.030	0.000	0.000	0.000	0.000
168	H	4	LEU	0	0.008	-0.002	15.731	-0.028	-0.028	0.000	0.000	0.000	0.000
169	H	5	VAL	0	-0.002	0.002	17.805	0.005	0.005	0.000	0.000	0.000	0.000
170	H	6	GLN	0	0.035	-0.003	19.180	0.005	0.005	0.000	0.000	0.000	0.000
171	H	7	SER	0	0.031	0.022	21.821	-0.006	-0.006	0.000	0.000	0.000	0.000
172	H	8	GLY	0	0.029	0.017	24.230	0.007	0.007	0.000	0.000	0.000	0.000
173	H	9	ALA	0	-0.016	-0.006	27.881	0.004	0.004	0.000	0.000	0.000	0.000
174	H	10	GLU	-1	-0.799	-0.895	29.648	-0.039	-0.039	0.000	0.000	0.000	0.000
175	H	11	VAL	0	-0.009	-0.007	32.467	0.005	0.005	0.000	0.000	0.000	0.000
176	H	12	LYS	1	0.809	0.907	30.967	0.027	0.027	0.000	0.000	0.000	0.000
177	H	13	LYS	1	0.966	0.980	36.438	0.016	0.016	0.000	0.000	0.000	0.000
178	H	14	PRO	0	0.038	0.000	38.183	0.001	0.001	0.000	0.000	0.000	0.000
179	H	15	GLY	0	-0.011	0.005	38.472	-0.001	-0.001	0.000	0.000	0.000	0.000
180	H	16	ALA	0	-0.015	0.002	35.447	0.000	0.000	0.000	0.000	0.000	0.000
181	H	17	SER	0	0.003	-0.012	30.550	0.007	0.007	0.000	0.000	0.000	0.000
182	H	18	VAL	0	-0.020	-0.007	28.087	-0.006	-0.006	0.000	0.000	0.000	0.000
183	H	19	LYS	1	0.871	0.948	20.444	0.028	0.028	0.000	0.000	0.000	0.000
184	H	20	VAL	0	0.001	0.016	23.318	-0.010	-0.010	0.000	0.000	0.000	0.000
185	H	21	SER	0	-0.012	-0.004	18.902	0.003	0.003	0.000	0.000	0.000	0.000
186	H	96	CYS	0	-0.041	-0.012	17.887	0.011	0.011	0.000	0.000	0.000	0.000
187	H	23	LYS	1	0.974	1.003	13.318	0.340	0.340	0.000	0.000	0.000	0.000
188	H	24	ALA	0	0.023	0.015	12.475	0.021	0.021	0.000	0.000	0.000	0.000
189	H	25	SER	0	-0.020	-0.011	11.402	-0.069	-0.069	0.000	0.000	0.000	0.000
190	H	26	GLY	0	0.069	0.017	11.535	0.068	0.068	0.000	0.000	0.000	0.000
191	H	27	TYR	0	-0.004	-0.008	10.058	0.040	0.040	0.000	0.000	0.000	0.000
192	H	28	PRO	0	0.036	0.013	5.298	-0.095	-0.095	0.000	0.000	0.000	0.000
193	H	29	PHE	0	0.030	0.013	6.158	0.309	0.309	0.000	0.000	0.000	0.000
194	H	30	THR	0	0.011	-0.001	4.962	-0.372	-0.308	-0.001	-0.009	-0.053	0.000
195	H	31	SER	0	-0.012	0.001	7.610	0.017	0.017	0.000	0.000	0.000	0.000
196	H	32	TYR	0	-0.032	-0.014	10.188	-0.048	-0.048	0.000	0.000	0.000	0.000
197	H	33	GLY	0	0.026	0.030	12.331	0.022	0.022	0.000	0.000	0.000	0.000
198	H	34	ILE	0	-0.032	-0.015	13.816	-0.047	-0.047	0.000	0.000	0.000	0.000
199	H	35	SER	0	-0.003	-0.006	16.866	0.011	0.011	0.000	0.000	0.000	0.000
200	H	36	TRP	0	0.024	-0.006	19.533	-0.027	-0.027	0.000	0.000	0.000	0.000
201	H	37	VAL	0	0.010	-0.008	23.235	0.008	0.008	0.000	0.000	0.000	0.000
202	H	38	ARG	1	0.803	0.898	26.504	-0.035	-0.035	0.000	0.000	0.000	0.000
203	H	39	GLN	0	0.028	0.024	29.747	0.001	0.001	0.000	0.000	0.000	0.000
204	H	40	ALA	0	0.047	0.028	32.529	-0.005	-0.005	0.000	0.000	0.000	0.000
205	H	41	PRO	0	0.017	-0.013	35.725	0.001	0.001	0.000	0.000	0.000	0.000
206	H	42	GLY	0	0.009	0.005	38.115	0.001	0.001	0.000	0.000	0.000	0.000
207	H	43	GLN	0	-0.059	-0.008	36.727	0.004	0.004	0.000	0.000	0.000	0.000
208	H	44	GLY	0	0.059	0.028	35.487	-0.002	-0.002	0.000	0.000	0.000	0.000
209	H	45	LEU	0	-0.050	-0.016	29.208	-0.002	-0.002	0.000	0.000	0.000	0.000
210	H	46	GLU	-1	-0.775	-0.880	31.228	0.040	0.040	0.000	0.000	0.000	0.000
211	H	47	TRP	0	0.023	0.012	23.498	-0.003	-0.003	0.000	0.000	0.000	0.000
212	H	48	MET	0	-0.049	-0.018	26.002	-0.004	-0.004	0.000	0.000	0.000	0.000
213	H	49	GLY	0	0.032	-0.008	24.254	0.002	0.002	0.000	0.000	0.000	0.000
214	H	50	TRP	0	-0.041	-0.003	16.835	-0.011	-0.011	0.000	0.000	0.000	0.000
215	H	51	ILE	0	0.019	0.018	15.938	0.002	0.002	0.000	0.000	0.000	0.000
216	H	52	SER	0	-0.007	-0.013	13.686	0.020	0.020	0.000	0.000	0.000	0.000
217	H	53	THR	0	-0.018	-0.021	9.974	0.033	0.033	0.000	0.000	0.000	0.000
218	H	54	TYR	0	-0.035	-0.007	8.229	0.038	0.038	0.000	0.000	0.000	0.000
219	H	55	ASN	0	0.011	-0.013	10.233	-0.016	-0.016	0.000	0.000	0.000	0.000
220	H	56	GLY	0	0.045	0.040	13.270	-0.064	-0.064	0.000	0.000	0.000	0.000
221	H	57	ASN	0	-0.029	-0.007	15.584	-0.086	-0.086	0.000	0.000	0.000	0.000
222	H	58	THR	0	-0.017	-0.023	18.197	0.003	0.003	0.000	0.000	0.000	0.000
223	H	59	ASN	0	-0.077	-0.018	20.699	-0.019	-0.019	0.000	0.000	0.000	0.000
224	H	60	TYR	0	0.083	0.021	23.180	-0.009	-0.009	0.000	0.000	0.000	0.000
225	H	61	ALA	0	0.024	0.021	26.613	0.001	0.001	0.000	0.000	0.000	0.000
226	H	62	GLN	0	0.008	-0.015	29.746	-0.007	-0.007	0.000	0.000	0.000	0.000
227	H	63	LYS	1	0.894	0.940	32.930	-0.045	-0.045	0.000	0.000	0.000	0.000
228	H	64	PHE	0	0.007	0.008	29.515	-0.006	-0.006	0.000	0.000	0.000	0.000
229	H	65	GLN	0	0.018	0.021	29.462	-0.002	-0.002	0.000	0.000	0.000	0.000
230	H	66	GLY	0	0.034	0.019	30.069	-0.006	-0.006	0.000	0.000	0.000	0.000
231	H	67	ARG	1	0.680	0.801	31.240	-0.033	-0.033	0.000	0.000	0.000	0.000
232	H	68	VAL	0	-0.009	0.000	25.253	-0.007	-0.007	0.000	0.000	0.000	0.000
233	H	69	THR	0	-0.019	0.005	22.634	0.004	0.004	0.000	0.000	0.000	0.000
234	H	70	MET	0	-0.024	0.009	19.996	-0.009	-0.009	0.000	0.000	0.000	0.000
235	H	71	THR	0	0.016	0.001	17.445	0.023	0.023	0.000	0.000	0.000	0.000
236	H	72	THR	0	0.016	-0.004	12.612	-0.008	-0.008	0.000	0.000	0.000	0.000
237	H	73	ASP	-1	-0.769	-0.821	11.342	-0.083	-0.083	0.000	0.000	0.000	0.000
238	H	74	THR	0	0.002	-0.007	6.539	-0.211	-0.211	0.000	0.000	0.000	0.000
239	H	75	SER	0	-0.076	-0.045	7.084	-0.131	-0.131	0.000	0.000	0.000	0.000
240	H	76	THR	0	-0.025	-0.042	8.435	-0.169	-0.169	0.000	0.000	0.000	0.000
241	H	77	THR	0	-0.057	-0.021	8.531	-0.086	-0.086	0.000	0.000	0.000	0.000
242	H	78	THR	0	-0.017	-0.029	10.049	0.015	0.015	0.000	0.000	0.000	0.000
243	H	79	GLY	0	0.033	0.012	13.330	0.066	0.066	0.000	0.000	0.000	0.000
244	H	80	TYR	0	-0.073	-0.045	15.872	-0.035	-0.035	0.000	0.000	0.000	0.000
245	H	81	MET	0	0.033	0.030	19.455	0.027	0.027	0.000	0.000	0.000	0.000
246	H	82	GLU	-1	-0.839	-0.919	22.357	0.006	0.006	0.000	0.000	0.000	0.000
247	H	83	LEU	0	-0.008	-0.008	25.560	0.010	0.010	0.000	0.000	0.000	0.000
248	H	84	ARG	1	0.901	0.917	27.564	-0.049	-0.049	0.000	0.000	0.000	0.000
249	H	85	ARG	1	0.920	0.970	31.638	-0.024	-0.024	0.000	0.000	0.000	0.000
250	H	86	LEU	0	0.029	0.030	31.840	0.004	0.004	0.000	0.000	0.000	0.000
251	H	87	ARG	1	0.863	0.907	35.524	-0.018	-0.018	0.000	0.000	0.000	0.000
252	H	88	SER	0	0.056	0.015	37.801	-0.001	-0.001	0.000	0.000	0.000	0.000
253	H	89	ASP	-1	-0.807	-0.883	39.193	0.012	0.012	0.000	0.000	0.000	0.000
254	H	90	ASP	-1	-0.795	-0.855	33.857	0.023	0.023	0.000	0.000	0.000	0.000
255	H	91	THR	0	0.003	0.020	34.196	-0.003	-0.003	0.000	0.000	0.000	0.000
256	H	92	ALA	0	-0.021	-0.010	32.648	0.002	0.002	0.000	0.000	0.000	0.000
257	H	93	VAL	0	0.003	0.018	28.907	-0.005	-0.005	0.000	0.000	0.000	0.000
258	H	94	TYR	0	-0.009	-0.035	26.441	0.010	0.010	0.000	0.000	0.000	0.000
259	H	95	TYR	0	0.004	0.007	24.683	-0.011	-0.011	0.000	0.000	0.000	0.000
260	H	97	ALA	0	0.013	-0.004	20.015	-0.016	-0.016	0.000	0.000	0.000	0.000
261	H	98	ARG	1	0.831	0.909	13.344	0.007	0.007	0.000	0.000	0.000	0.000
262	H	99	ASP	-1	-0.782	-0.892	16.747	0.143	0.143	0.000	0.000	0.000	0.000
263	H	100	TYR	0	0.003	-0.011	15.955	0.045	0.045	0.000	0.000	0.000	0.000
264	H	101	THR	0	-0.056	-0.032	18.670	0.003	0.003	0.000	0.000	0.000	0.000
265	H	102	ARG	1	0.868	0.927	19.803	-0.203	-0.203	0.000	0.000	0.000	0.000
266	H	103	GLY	0	0.008	0.015	16.858	0.005	0.005	0.000	0.000	0.000	0.000
267	H	104	ALA	0	0.013	0.007	12.531	-0.021	-0.021	0.000	0.000	0.000	0.000
268	H	105	TRP	0	-0.036	-0.024	7.303	0.096	0.096	0.000	0.000	0.000	0.000
269	H	106	PHE	0	0.000	-0.021	14.050	-0.028	-0.028	0.000	0.000	0.000	0.000
270	H	107	GLY	0	0.000	0.021	17.680	-0.042	-0.042	0.000	0.000	0.000	0.000
271	H	108	GLU	-1	-0.842	-0.910	19.623	0.257	0.257	0.000	0.000	0.000	0.000
272	H	109	SER	0	-0.010	0.006	21.278	0.004	0.004	0.000	0.000	0.000	0.000
273	H	110	LEU	0	0.003	0.006	17.893	0.016	0.016	0.000	0.000	0.000	0.000
274	H	111	ILE	0	-0.012	-0.003	22.583	-0.023	-0.023	0.000	0.000	0.000	0.000
275	H	112	GLY	0	0.018	0.000	22.239	0.003	0.003	0.000	0.000	0.000	0.000
276	H	113	GLY	0	0.021	-0.015	22.094	-0.010	-0.010	0.000	0.000	0.000	0.000
277	H	114	PHE	0	-0.071	-0.016	21.009	0.008	0.008	0.000	0.000	0.000	0.000
278	H	115	ASP	-1	-0.730	-0.836	18.323	0.042	0.042	0.000	0.000	0.000	0.000
279	H	116	ASN	0	-0.034	-0.021	17.770	-0.006	-0.006	0.000	0.000	0.000	0.000
280	H	117	TRP	0	0.025	-0.011	19.451	0.009	0.009	0.000	0.000	0.000	0.000
281	H	118	GLY	0	0.000	0.008	21.538	-0.016	-0.016	0.000	0.000	0.000	0.000
282	H	119	GLN	0	-0.011	-0.022	21.940	0.005	0.005	0.000	0.000	0.000	0.000
283	H	120	GLY	0	0.018	0.015	24.735	0.006	0.006	0.000	0.000	0.000	0.000
284	H	121	THR	0	-0.081	-0.053	25.340	-0.006	-0.006	0.000	0.000	0.000	0.000
285	H	122	LEU	0	-0.006	0.000	27.450	0.007	0.007	0.000	0.000	0.000	0.000
286	H	123	VAL	0	0.006	0.001	29.603	-0.005	-0.005	0.000	0.000	0.000	0.000
287	H	124	THR	0	-0.016	-0.026	32.379	0.003	0.003	0.000	0.000	0.000	0.000
288	L	2	ILE	0	-0.008	-0.004	35.157	-0.002	-0.002	0.000	0.000	0.000	0.000
289	L	3	VAL	0	-0.002	-0.002	36.404	0.000	0.000	0.000	0.000	0.000	0.000
290	L	4	LEU	0	0.013	0.010	34.192	0.000	0.000	0.000	0.000	0.000	0.000
291	L	5	THR	0	-0.036	-0.017	38.467	-0.004	-0.004	0.000	0.000	0.000	0.000
292	L	6	GLN	0	-0.023	-0.028	36.338	0.003	0.003	0.000	0.000	0.000	0.000
293	L	7	SER	0	-0.056	-0.024	41.225	-0.002	-0.002	0.000	0.000	0.000	0.000
294	L	8	PRO	0	0.048	0.037	43.612	0.001	0.001	0.000	0.000	0.000	0.000
295	L	9	GLY	0	-0.024	-0.017	42.967	0.000	0.000	0.000	0.000	0.000	0.000
296	L	10	THR	0	-0.022	-0.009	43.911	0.000	0.000	0.000	0.000	0.000	0.000
297	L	11	LEU	0	-0.002	0.009	43.397	0.000	0.000	0.000	0.000	0.000	0.000
298	L	12	SER	0	-0.025	-0.053	45.675	-0.001	-0.001	0.000	0.000	0.000	0.000
299	L	13	LEU	0	-0.002	0.000	45.603	0.001	0.001	0.000	0.000	0.000	0.000
300	L	14	SER	0	0.053	0.044	47.246	-0.002	-0.002	0.000	0.000	0.000	0.000
301	L	15	PRO	0	-0.018	-0.019	45.196	0.001	0.001	0.000	0.000	0.000	0.000
302	L	16	GLY	0	-0.026	-0.008	45.332	0.000	0.000	0.000	0.000	0.000	0.000
303	L	17	GLU	-1	-0.896	-0.946	46.916	0.013	0.013	0.000	0.000	0.000	0.000
304	L	18	ARG	1	0.906	0.962	44.030	-0.027	-0.027	0.000	0.000	0.000	0.000
305	L	19	ALA	0	0.038	0.025	42.098	0.000	0.000	0.000	0.000	0.000	0.000
306	L	20	THR	0	-0.066	-0.060	42.523	0.003	0.003	0.000	0.000	0.000	0.000
307	L	21	LEU	0	0.023	0.038	39.414	-0.001	-0.001	0.000	0.000	0.000	0.000
308	L	22	SER	0	0.043	0.008	40.877	0.003	0.003	0.000	0.000	0.000	0.000
309	L	89	CYS	0	-0.052	-0.005	32.552	0.003	0.003	0.000	0.000	0.000	0.000
310	L	24	ARG	1	0.909	0.958	40.202	-0.036	-0.036	0.000	0.000	0.000	0.000
311	L	25	ALA	0	0.004	0.010	38.317	-0.001	-0.001	0.000	0.000	0.000	0.000
312	L	26	SER	0	0.005	-0.002	40.136	-0.001	-0.001	0.000	0.000	0.000	0.000
313	L	27	GLN	0	0.000	-0.001	38.600	-0.003	-0.003	0.000	0.000	0.000	0.000
314	L	28	THR	0	-0.001	-0.004	38.720	-0.001	-0.001	0.000	0.000	0.000	0.000
315	L	29	VAL	0	0.007	0.022	33.290	0.004	0.004	0.000	0.000	0.000	0.000
316	L	30	SER	0	-0.014	-0.022	30.595	-0.005	-0.005	0.000	0.000	0.000	0.000
317	L	31	SER	0	-0.001	0.003	33.699	0.001	0.001	0.000	0.000	0.000	0.000
318	L	32	THR	0	0.037	0.006	28.855	-0.004	-0.004	0.000	0.000	0.000	0.000
319	L	33	SER	0	0.041	0.016	27.918	0.006	0.006	0.000	0.000	0.000	0.000
320	L	34	LEU	0	-0.036	-0.005	29.259	-0.003	-0.003	0.000	0.000	0.000	0.000
321	L	35	ALA	0	-0.001	-0.002	27.641	0.003	0.003	0.000	0.000	0.000	0.000
322	L	36	TRP	0	0.016	0.001	29.681	-0.005	-0.005	0.000	0.000	0.000	0.000
323	L	37	TYR	0	-0.021	-0.026	25.181	0.000	0.000	0.000	0.000	0.000	0.000
324	L	38	GLN	0	0.064	0.050	30.161	-0.001	-0.001	0.000	0.000	0.000	0.000
325	L	39	GLN	0	0.011	0.000	30.537	0.002	0.002	0.000	0.000	0.000	0.000
326	L	40	LYS	1	0.862	0.940	32.280	0.014	0.014	0.000	0.000	0.000	0.000
327	L	41	PRO	0	0.018	-0.011	33.649	-0.001	-0.001	0.000	0.000	0.000	0.000
328	L	42	GLY	0	0.009	0.010	34.178	-0.003	-0.003	0.000	0.000	0.000	0.000
329	L	43	GLN	0	-0.022	-0.005	29.853	-0.004	-0.004	0.000	0.000	0.000	0.000
330	L	44	ALA	0	0.056	0.034	26.143	0.005	0.005	0.000	0.000	0.000	0.000
331	L	45	PRO	0	-0.051	-0.031	27.407	-0.001	-0.001	0.000	0.000	0.000	0.000
332	L	46	ARG	1	0.852	0.921	25.764	-0.001	-0.001	0.000	0.000	0.000	0.000
333	L	47	LEU	0	-0.015	0.002	23.489	0.004	0.004	0.000	0.000	0.000	0.000
334	L	48	LEU	0	-0.039	-0.020	26.480	-0.005	-0.005	0.000	0.000	0.000	0.000
335	L	49	ILE	0	-0.013	-0.002	29.190	0.001	0.001	0.000	0.000	0.000	0.000
336	L	50	TYR	0	0.006	0.011	24.434	-0.002	-0.002	0.000	0.000	0.000	0.000
337	L	51	GLY	0	0.061	0.026	27.979	0.000	0.000	0.000	0.000	0.000	0.000
338	L	52	ALA	0	-0.060	-0.021	29.280	-0.003	-0.003	0.000	0.000	0.000	0.000
339	L	53	SER	0	-0.060	-0.043	31.870	-0.007	-0.007	0.000	0.000	0.000	0.000
340	L	54	SER	0	-0.013	0.014	26.810	-0.007	-0.007	0.000	0.000	0.000	0.000
341	L	55	ARG	1	0.861	0.915	29.177	-0.035	-0.035	0.000	0.000	0.000	0.000
342	L	56	ALA	0	0.009	0.008	24.715	0.005	0.005	0.000	0.000	0.000	0.000
343	L	57	THR	0	0.031	-0.011	21.698	-0.003	-0.003	0.000	0.000	0.000	0.000
344	L	58	GLY	0	0.005	0.007	24.388	-0.007	-0.007	0.000	0.000	0.000	0.000
345	L	59	ILE	0	-0.058	-0.006	26.529	-0.006	-0.006	0.000	0.000	0.000	0.000
346	L	60	PRO	0	0.060	0.030	29.535	0.003	0.003	0.000	0.000	0.000	0.000
347	L	61	ASP	-1	-0.813	-0.900	32.889	0.027	0.027	0.000	0.000	0.000	0.000
348	L	62	ARG	1	0.735	0.838	35.681	-0.008	-0.008	0.000	0.000	0.000	0.000
349	L	63	PHE	0	0.024	0.024	33.718	0.002	0.002	0.000	0.000	0.000	0.000
350	L	64	SER	0	0.035	0.016	34.780	0.002	0.002	0.000	0.000	0.000	0.000
351	L	65	GLY	0	0.000	0.013	34.917	-0.003	-0.003	0.000	0.000	0.000	0.000
352	L	66	SER	0	-0.010	-0.008	35.841	0.002	0.002	0.000	0.000	0.000	0.000
353	L	67	GLY	0	0.042	0.012	37.934	-0.003	-0.003	0.000	0.000	0.000	0.000
354	L	68	SER	0	-0.017	-0.017	38.649	0.006	0.006	0.000	0.000	0.000	0.000
355	L	69	GLY	0	0.035	0.026	39.796	-0.004	-0.004	0.000	0.000	0.000	0.000
356	L	70	THR	0	0.022	0.004	39.517	0.004	0.004	0.000	0.000	0.000	0.000
357	L	71	ASP	-1	-0.884	-0.932	41.472	0.041	0.041	0.000	0.000	0.000	0.000
358	L	72	PHE	0	0.016	0.006	36.193	0.004	0.004	0.000	0.000	0.000	0.000
359	L	73	THR	0	-0.013	-0.018	39.022	-0.004	-0.004	0.000	0.000	0.000	0.000
360	L	74	LEU	0	0.006	0.016	34.698	0.004	0.004	0.000	0.000	0.000	0.000
361	L	75	THR	0	-0.036	-0.024	37.855	-0.003	-0.003	0.000	0.000	0.000	0.000
362	L	76	ILE	0	0.016	0.011	37.997	0.001	0.001	0.000	0.000	0.000	0.000
363	L	77	SER	0	-0.051	-0.040	40.074	-0.001	-0.001	0.000	0.000	0.000	0.000
364	L	78	ARG	1	0.939	0.971	40.299	-0.016	-0.016	0.000	0.000	0.000	0.000
365	L	79	LEU	0	-0.009	0.021	41.014	-0.001	-0.001	0.000	0.000	0.000	0.000
366	L	80	GLU	-1	-0.827	-0.908	38.574	-0.002	-0.002	0.000	0.000	0.000	0.000
367	L	81	PRO	0	0.032	0.000	40.964	0.001	0.001	0.000	0.000	0.000	0.000
368	L	82	GLU	-1	-0.841	-0.895	33.673	-0.012	-0.012	0.000	0.000	0.000	0.000
369	L	83	ASP	-1	-0.778	-0.900	36.515	0.008	0.008	0.000	0.000	0.000	0.000
370	L	84	PHE	0	0.015	0.023	38.216	0.003	0.003	0.000	0.000	0.000	0.000
371	L	85	ALA	0	-0.046	-0.029	35.220	-0.003	-0.003	0.000	0.000	0.000	0.000
372	L	86	VAL	0	0.001	-0.003	35.931	0.002	0.002	0.000	0.000	0.000	0.000
373	L	87	TYR	0	-0.027	-0.023	34.498	0.000	0.000	0.000	0.000	0.000	0.000
374	L	88	TYR	0	-0.027	-0.032	32.020	0.001	0.001	0.000	0.000	0.000	0.000
375	L	90	GLN	0	0.051	0.039	25.908	0.001	0.001	0.000	0.000	0.000	0.000
376	L	91	GLN	0	0.015	0.006	31.227	-0.001	-0.001	0.000	0.000	0.000	0.000
377	L	92	HIS	0	-0.050	-0.034	25.800	0.005	0.005	0.000	0.000	0.000	0.000
378	L	93	ASP	-1	-0.795	-0.868	27.410	0.121	0.121	0.000	0.000	0.000	0.000
379	L	94	THR	0	-0.024	-0.017	29.521	0.012	0.012	0.000	0.000	0.000	0.000
380	L	95	SER	0	-0.020	-0.011	28.813	-0.007	-0.007	0.000	0.000	0.000	0.000
381	L	96	LEU	0	-0.006	-0.007	24.769	0.004	0.004	0.000	0.000	0.000	0.000
382	L	97	THR	0	-0.069	-0.024	29.157	-0.008	-0.008	0.000	0.000	0.000	0.000
383	L	98	PHE	0	0.032	0.002	27.343	0.004	0.004	0.000	0.000	0.000	0.000
384	L	99	GLY	0	0.047	0.030	33.240	-0.001	-0.001	0.000	0.000	0.000	0.000
385	L	100	GLY	0	-0.041	-0.028	36.161	-0.002	-0.002	0.000	0.000	0.000	0.000
386	L	101	GLY	0	0.058	0.012	37.218	-0.002	-0.002	0.000	0.000	0.000	0.000
387	L	102	THR	0	-0.043	-0.016	38.044	0.000	0.000	0.000	0.000	0.000	0.000
388	L	103	LYS	1	0.861	0.939	39.303	-0.003	-0.003	0.000	0.000	0.000	0.000
389	L	104	VAL	0	0.020	0.019	40.373	0.001	0.001	0.000	0.000	0.000	0.000
390	L	105	GLU	-1	-0.909	-0.947	41.968	0.004	0.004	0.000	0.000	0.000	0.000

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