FMO DATABASE

FMODB ID: 7J7LK

Calculation Name: 7KKK-ABF-Xray185

Preferred Name:

Target Type:

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

ligand 3-letter code: NAG

PDB ID: 7KKK

Chain ID: ABF

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-12-21

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	427
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6798110.037758
FMO2-HF: Nuclear repulsion	6632189.971394
FMO2-HF: Total energy	-165920.066364
FMO2-MP2: Total energy	-166401.088433

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Antigen and antibody binding energy (frag 1-191 : frag 192-427)

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.
-312.9700	-254.3757	193.7248	-84.3875	-167.9316	0.3385

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.
1.531	3.214	-0.006	-0.632	-1.044	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 : 0.029 / q_NPA : 0.000

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	0.043	0.028	3.844	1.668	2.996	-0.013	-0.546	-0.768	0.003
4	A	361	CYS	0	-0.058	-0.012	5.716	0.051	0.051	0.000	0.000	0.000	0.000
5	A	337	PRO	0	-0.004	0.007	10.006	-0.042	-0.042	0.000	0.000	0.000	0.000
6	A	338	PHE	0	0.016	-0.019	12.093	0.076	0.076	0.000	0.000	0.000	0.000
7	A	339	GLY	0	0.036	0.022	14.646	0.027	0.027	0.000	0.000	0.000	0.000
8	A	340	GLU	-1	-0.851	-0.940	14.238	-0.421	-0.421	0.000	0.000	0.000	0.000
9	A	341	VAL	0	-0.063	-0.029	18.148	0.026	0.026	0.000	0.000	0.000	0.000
10	A	342	PHE	0	-0.008	-0.010	19.156	0.027	0.027	0.000	0.000	0.000	0.000
11	A	343	ASN	0	-0.018	-0.030	19.740	0.036	0.036	0.000	0.000	0.000	0.000
12	A	344	ALA	0	0.031	0.040	22.271	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	345	THR	0	0.030	0.001	23.559	0.013	0.013	0.000	0.000	0.000	0.000
14	A	346	ARG	1	0.861	0.918	26.661	0.110	0.110	0.000	0.000	0.000	0.000
15	A	347	PHE	0	0.058	0.040	24.503	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	348	ALA	0	-0.003	0.015	28.481	0.000	0.000	0.000	0.000	0.000	0.000
17	A	349	SER	0	0.022	0.002	30.354	0.001	0.001	0.000	0.000	0.000	0.000
18	A	350	VAL	0	0.014	0.014	32.929	0.003	0.003	0.000	0.000	0.000	0.000
19	A	351	TYR	0	-0.012	-0.004	34.003	0.006	0.006	0.000	0.000	0.000	0.000
20	A	352	ALA	0	-0.048	-0.021	33.404	0.004	0.004	0.000	0.000	0.000	0.000
21	A	353	TRP	0	-0.051	0.009	26.617	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	354	ASN	0	0.018	0.009	25.214	0.011	0.011	0.000	0.000	0.000	0.000
23	A	355	ARG	1	0.834	0.887	22.620	-0.078	-0.078	0.000	0.000	0.000	0.000
24	A	356	LYS	1	0.915	0.971	16.263	0.124	0.124	0.000	0.000	0.000	0.000
25	A	357	ARG	1	0.916	0.956	15.963	-0.165	-0.165	0.000	0.000	0.000	0.000
26	A	358	ILE	0	-0.027	-0.013	12.469	-0.053	-0.053	0.000	0.000	0.000	0.000
27	A	359	SER	0	0.017	-0.010	11.914	0.002	0.002	0.000	0.000	0.000	0.000
28	A	360	ASN	0	-0.006	-0.008	7.986	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	362	VAL	0	0.069	0.036	3.928	-0.259	0.096	0.007	-0.086	-0.276	0.000
30	A	363	ALA	0	-0.002	-0.019	6.605	-0.687	-0.687	0.000	0.000	0.000	0.000
31	A	364	ASP	-1	-0.767	-0.852	10.082	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	365	TYR	0	0.042	0.006	11.589	-0.095	-0.095	0.000	0.000	0.000	0.000
33	A	366	SER	0	-0.111	-0.075	14.466	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	367	VAL	0	0.015	0.003	13.723	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	368	LEU	0	-0.012	0.008	16.625	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	369	TYR	0	-0.005	0.000	19.073	0.002	0.002	0.000	0.000	0.000	0.000
37	A	370	ASN	0	-0.004	-0.016	18.994	0.013	0.013	0.000	0.000	0.000	0.000
38	A	371	SER	0	-0.030	-0.014	21.161	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	372	ALA	0	-0.010	0.002	22.634	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	373	SER	0	-0.011	-0.012	24.573	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	374	PHE	0	-0.020	-0.015	21.862	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	375	SER	0	-0.011	-0.012	27.510	0.002	0.002	0.000	0.000	0.000	0.000
43	A	376	THR	0	-0.058	-0.033	29.200	0.007	0.007	0.000	0.000	0.000	0.000
44	A	377	PHE	0	0.090	0.029	20.329	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	378	LYS	1	0.884	0.960	26.544	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	432	CYS	0	-0.108	-0.022	22.413	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	380	TYR	0	0.043	0.007	26.233	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	381	GLY	0	0.080	0.041	26.068	0.011	0.011	0.000	0.000	0.000	0.000
49	A	382	VAL	0	0.003	0.005	21.511	0.011	0.011	0.000	0.000	0.000	0.000
50	A	383	SER	0	0.020	0.004	24.132	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	384	PRO	0	0.080	0.027	21.947	0.016	0.016	0.000	0.000	0.000	0.000
52	A	385	THR	0	-0.072	-0.034	19.532	0.001	0.001	0.000	0.000	0.000	0.000
53	A	386	LYS	1	0.823	0.894	19.241	-0.133	-0.133	0.000	0.000	0.000	0.000
54	A	387	LEU	0	0.000	0.005	17.028	0.026	0.026	0.000	0.000	0.000	0.000
55	A	388	ASN	0	-0.009	-0.028	13.820	0.071	0.071	0.000	0.000	0.000	0.000
56	A	389	ASP	-1	-0.794	-0.875	13.617	0.250	0.250	0.000	0.000	0.000	0.000
57	A	390	LEU	0	-0.046	-0.007	15.581	0.015	0.015	0.000	0.000	0.000	0.000
58	A	525	CYS	0	-0.002	-0.008	8.576	-0.120	-0.120	0.000	0.000	0.000	0.000
59	A	392	PHE	0	0.024	0.000	13.628	-0.111	-0.111	0.000	0.000	0.000	0.000
60	A	393	THR	0	0.004	-0.003	13.919	0.109	0.109	0.000	0.000	0.000	0.000
61	A	394	ASN	0	-0.086	-0.049	14.520	0.079	0.079	0.000	0.000	0.000	0.000
62	A	395	VAL	0	0.009	0.011	14.816	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	396	TYR	0	-0.006	-0.003	16.888	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	397	ALA	0	0.036	0.024	19.143	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	398	ASP	-1	-0.736	-0.808	20.856	0.049	0.049	0.000	0.000	0.000	0.000
66	A	399	SER	0	-0.010	-0.010	24.097	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	400	PHE	0	-0.024	-0.024	26.027	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	401	VAL	0	-0.001	0.011	29.631	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	402	ILE	0	0.002	0.005	32.331	0.004	0.004	0.000	0.000	0.000	0.000
70	A	403	ARG	1	0.869	0.923	35.286	0.006	0.006	0.000	0.000	0.000	0.000
71	A	404	GLY	0	0.053	0.023	36.536	0.004	0.004	0.000	0.000	0.000	0.000
72	A	405	ASP	-1	-0.848	-0.921	37.607	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	406	GLU	-1	-0.858	-0.930	37.700	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	407	VAL	0	0.027	0.023	32.307	0.004	0.004	0.000	0.000	0.000	0.000
75	A	408	ARG	1	0.835	0.906	34.191	0.005	0.005	0.000	0.000	0.000	0.000
76	A	409	GLN	0	0.016	0.005	36.618	0.006	0.006	0.000	0.000	0.000	0.000
77	A	410	ILE	0	-0.043	-0.006	30.174	0.004	0.004	0.000	0.000	0.000	0.000
78	A	411	ALA	0	0.013	-0.009	31.947	0.002	0.002	0.000	0.000	0.000	0.000
79	A	412	PRO	0	0.036	0.029	31.261	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	413	GLY	0	0.035	0.022	33.680	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	414	GLN	0	-0.076	-0.004	36.648	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	415	THR	0	-0.041	-0.049	38.387	0.001	0.001	0.000	0.000	0.000	0.000
83	A	416	GLY	0	0.027	0.006	41.021	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	417	LYS	1	0.877	0.937	41.351	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	418	ILE	0	-0.031	-0.010	35.643	0.000	0.000	0.000	0.000	0.000	0.000
86	A	419	ALA	0	0.037	0.035	36.504	0.002	0.002	0.000	0.000	0.000	0.000
87	A	420	ASP	-1	-0.742	-0.853	37.337	0.033	0.033	0.000	0.000	0.000	0.000
88	A	421	TYR	0	-0.067	-0.033	39.993	0.000	0.000	0.000	0.000	0.000	0.000
89	A	422	ASN	0	-0.057	-0.040	36.122	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	423	TYR	0	0.019	-0.045	27.098	0.000	0.000	0.000	0.000	0.000	0.000
91	A	424	LYS	1	0.886	0.956	33.804	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	425	LEU	0	-0.015	-0.001	28.578	0.005	0.005	0.000	0.000	0.000	0.000
93	A	426	PRO	0	-0.012	-0.003	29.921	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	427	ASP	-1	-0.855	-0.958	32.216	0.062	0.062	0.000	0.000	0.000	0.000
95	A	428	ASP	-1	-0.926	-0.955	30.853	0.107	0.107	0.000	0.000	0.000	0.000
96	A	429	PHE	0	-0.052	-0.023	25.431	0.012	0.012	0.000	0.000	0.000	0.000
97	A	430	THR	0	0.008	0.010	23.237	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	431	GLY	0	0.031	0.000	22.755	0.016	0.016	0.000	0.000	0.000	0.000
99	A	433	VAL	0	0.010	0.011	24.260	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	434	ILE	0	-0.026	0.000	21.493	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	435	ALA	0	0.001	-0.001	25.662	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	436	TRP	0	0.049	0.018	24.432	0.001	0.001	0.000	0.000	0.000	0.000
103	A	437	ASN	0	-0.021	-0.011	29.585	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	438	SER	0	0.041	-0.005	30.847	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	439	ASN	0	0.013	0.017	32.647	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	440	ASN	0	0.013	0.000	31.913	0.005	0.005	0.000	0.000	0.000	0.000
107	A	441	LEU	0	-0.003	0.014	29.067	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	442	ASP	-1	-0.752	-0.807	31.946	-0.073	-0.073	0.000	0.000	0.000	0.000
109	A	443	SER	0	0.011	-0.011	34.747	0.004	0.004	0.000	0.000	0.000	0.000
110	A	444	LYS	1	0.834	0.907	35.709	0.067	0.067	0.000	0.000	0.000	0.000
111	A	445	VAL	0	0.047	0.014	40.805	0.004	0.004	0.000	0.000	0.000	0.000
112	A	446	GLY	0	0.025	0.020	44.359	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	447	GLY	0	0.032	0.020	43.565	0.003	0.003	0.000	0.000	0.000	0.000
114	A	448	ASN	0	-0.080	-0.053	36.239	0.001	0.001	0.000	0.000	0.000	0.000
115	A	449	TYR	0	-0.022	-0.026	40.548	0.004	0.004	0.000	0.000	0.000	0.000
116	A	450	ASN	0	-0.005	0.007	36.772	0.006	0.006	0.000	0.000	0.000	0.000
117	A	451	TYR	0	-0.066	-0.041	31.879	0.001	0.001	0.000	0.000	0.000	0.000
118	A	452	LEU	0	0.016	-0.004	37.104	0.002	0.002	0.000	0.000	0.000	0.000
119	A	453	TYR	0	0.031	0.001	37.366	0.002	0.002	0.000	0.000	0.000	0.000
120	A	454	ARG	1	0.801	0.883	39.545	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	455	LEU	0	-0.011	0.008	41.542	0.002	0.002	0.000	0.000	0.000	0.000
122	A	456	PHE	0	-0.015	-0.010	44.798	0.002	0.002	0.000	0.000	0.000	0.000
123	A	457	ARG	1	0.804	0.873	39.360	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	458	LYS	1	0.847	0.904	45.313	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	459	SER	0	0.016	0.018	44.431	0.000	0.000	0.000	0.000	0.000	0.000
126	A	460	ASN	0	0.013	-0.005	41.447	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	461	LEU	0	-0.085	-0.019	35.635	0.001	0.001	0.000	0.000	0.000	0.000
128	A	462	LYS	1	0.938	0.979	35.715	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	463	PRO	0	0.029	-0.005	32.487	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	464	PHE	0	-0.022	-0.009	26.623	0.006	0.006	0.000	0.000	0.000	0.000
131	A	465	GLU	-1	-0.808	-0.903	30.342	0.040	0.040	0.000	0.000	0.000	0.000
132	A	466	ARG	1	0.872	0.920	28.551	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	467	ASP	-1	-0.772	-0.871	34.058	0.016	0.016	0.000	0.000	0.000	0.000
134	A	468	ILE	0	0.019	0.008	34.583	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	469	SER	0	0.026	0.030	37.969	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	470	THR	0	0.006	-0.010	41.572	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	471	GLU	-1	-0.839	-0.889	44.122	0.009	0.009	0.000	0.000	0.000	0.000
138	A	472	ILE	0	-0.048	-0.015	47.027	0.000	0.000	0.000	0.000	0.000	0.000
139	A	473	TYR	0	-0.027	-0.020	48.455	0.001	0.001	0.000	0.000	0.000	0.000
140	A	474	GLN	0	0.019	-0.019	50.305	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	475	ALA	0	-0.003	0.002	53.563	0.001	0.001	0.000	0.000	0.000	0.000
142	A	476	GLY	0	0.034	0.019	54.892	0.000	0.000	0.000	0.000	0.000	0.000
143	A	477	SER	0	-0.008	0.000	57.965	0.000	0.000	0.000	0.000	0.000	0.000
144	A	478	THR	0	0.001	0.005	60.630	0.000	0.000	0.000	0.000	0.000	0.000
145	A	479	PRO	0	0.004	0.002	57.651	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	488	CYS	0	0.040	0.035	54.364	0.001	0.001	0.000	0.000	0.000	0.000
147	A	481	ASN	0	-0.047	-0.019	55.224	0.000	0.000	0.000	0.000	0.000	0.000
148	A	482	GLY	0	0.015	0.016	51.714	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	483	VAL	0	-0.032	-0.021	52.233	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	484	GLU	-1	-0.828	-0.914	50.769	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	485	GLY	0	0.020	0.002	54.628	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	486	PHE	0	0.009	0.002	57.243	0.000	0.000	0.000	0.000	0.000	0.000
153	A	487	ASN	0	-0.035	-0.008	56.876	0.001	0.001	0.000	0.000	0.000	0.000
154	A	489	TYR	0	0.041	0.009	50.772	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	490	PHE	0	0.035	0.017	43.977	0.001	0.001	0.000	0.000	0.000	0.000
156	A	491	PRO	0	0.028	0.020	44.202	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	492	LEU	0	-0.028	-0.015	40.053	0.001	0.001	0.000	0.000	0.000	0.000
158	A	493	GLN	0	0.011	0.000	42.885	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	494	SER	0	-0.025	-0.014	41.603	0.000	0.000	0.000	0.000	0.000	0.000
160	A	495	TYR	0	-0.043	-0.044	37.130	0.001	0.001	0.000	0.000	0.000	0.000
161	A	496	GLY	0	0.031	0.009	41.741	0.001	0.001	0.000	0.000	0.000	0.000
162	A	497	PHE	0	-0.022	-0.003	36.826	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	498	GLN	0	0.069	0.035	41.145	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	499	PRO	0	0.003	0.005	40.702	0.002	0.002	0.000	0.000	0.000	0.000
165	A	500	THR	0	0.022	0.009	41.831	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	501	ASN	0	-0.005	0.014	42.737	0.002	0.002	0.000	0.000	0.000	0.000
167	A	502	GLY	0	0.089	0.045	43.204	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	503	VAL	0	0.050	0.008	38.545	0.001	0.001	0.000	0.000	0.000	0.000
169	A	504	GLY	0	0.039	0.031	39.772	0.000	0.000	0.000	0.000	0.000	0.000
170	A	505	TYR	0	-0.004	-0.023	41.157	0.002	0.002	0.000	0.000	0.000	0.000
171	A	506	GLN	0	-0.021	0.010	37.931	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	507	PRO	0	-0.005	0.000	34.637	0.004	0.004	0.000	0.000	0.000	0.000
173	A	508	TYR	0	0.008	0.003	32.249	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	509	ARG	1	0.779	0.885	26.910	0.096	0.096	0.000	0.000	0.000	0.000
175	A	510	VAL	0	0.001	-0.011	27.905	0.002	0.002	0.000	0.000	0.000	0.000
176	A	511	VAL	0	0.006	-0.004	21.288	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	512	VAL	0	-0.029	-0.010	24.727	0.005	0.005	0.000	0.000	0.000	0.000
178	A	513	LEU	0	-0.023	-0.001	17.658	0.000	0.000	0.000	0.000	0.000	0.000
179	A	514	SER	0	0.036	0.012	21.589	0.001	0.001	0.000	0.000	0.000	0.000
180	A	515	PHE	0	-0.006	-0.025	17.093	0.015	0.015	0.000	0.000	0.000	0.000
181	A	516	GLU	-1	-0.772	-0.855	18.762	0.275	0.275	0.000	0.000	0.000	0.000
182	A	517	LEU	0	-0.003	-0.001	18.611	0.050	0.050	0.000	0.000	0.000	0.000
183	A	518	LEU	0	-0.018	-0.003	19.916	-0.033	-0.033	0.000	0.000	0.000	0.000
184	A	519	HIS	0	0.036	0.013	20.057	0.030	0.030	0.000	0.000	0.000	0.000
185	A	520	ALA	0	-0.027	0.000	19.432	0.010	0.010	0.000	0.000	0.000	0.000
186	A	521	PRO	0	0.025	0.005	14.709	0.019	0.019	0.000	0.000	0.000	0.000
187	A	522	ALA	0	0.002	-0.001	12.625	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	523	THR	0	-0.060	-0.040	10.495	0.108	0.108	0.000	0.000	0.000	0.000
189	A	524	VAL	0	-0.029	-0.007	9.261	0.312	0.312	0.000	0.000	0.000	0.000
190	A	526	GLY	0	0.062	0.053	9.328	0.107	0.107	0.000	0.000	0.000	0.000
191	A	527	PRO	0	-0.090	-0.040	7.978	0.047	0.047	0.000	0.000	0.000	0.000
192	B	2	VAL	0	-0.027	-0.021	47.844	0.000	0.000	0.000	0.000	0.000	0.000
193	B	3	GLN	0	0.003	0.010	49.731	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	4	LEU	0	-0.016	0.006	53.362	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	5	VAL	0	-0.007	0.005	56.242	0.000	0.000	0.000	0.000	0.000	0.000
196	B	6	GLU	-1	-0.777	-0.888	59.325	-0.013	-0.013	0.000	0.000	0.000	0.000
197	B	7	SER	0	0.008	-0.005	62.470	0.000	0.000	0.000	0.000	0.000	0.000
198	B	8	GLY	0	0.021	0.004	65.242	0.000	0.000	0.000	0.000	0.000	0.000
199	B	9	GLY	0	0.009	0.016	68.064	0.000	0.000	0.000	0.000	0.000	0.000
200	B	10	GLY	0	-0.009	-0.012	70.366	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	11	LEU	0	-0.040	-0.017	74.053	0.001	0.001	0.000	0.000	0.000	0.000
202	B	12	VAL	0	0.004	0.004	76.291	0.000	0.000	0.000	0.000	0.000	0.000
203	B	13	GLN	0	-0.007	-0.004	78.917	0.000	0.000	0.000	0.000	0.000	0.000
204	B	14	ALA	0	-0.021	-0.024	80.324	0.000	0.000	0.000	0.000	0.000	0.000
205	B	15	GLY	0	0.001	0.022	80.025	0.000	0.000	0.000	0.000	0.000	0.000
206	B	16	GLY	0	0.013	-0.002	78.563	0.000	0.000	0.000	0.000	0.000	0.000
207	B	17	SER	0	-0.044	-0.030	73.479	0.000	0.000	0.000	0.000	0.000	0.000
208	B	18	LEU	0	0.037	0.025	70.308	0.000	0.000	0.000	0.000	0.000	0.000
209	B	19	ARG	1	0.857	0.924	65.218	0.017	0.017	0.000	0.000	0.000	0.000
210	B	20	LEU	0	0.017	0.027	65.328	0.000	0.000	0.000	0.000	0.000	0.000
211	B	21	SER	0	-0.035	-0.032	61.971	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	22	CYS	0	-0.027	-0.002	59.323	0.001	0.001	0.000	0.000	0.000	0.000
213	B	23	ALA	0	0.027	0.012	55.341	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	24	ALA	0	0.025	0.012	52.563	0.001	0.001	0.000	0.000	0.000	0.000
215	B	25	SER	0	0.003	-0.004	48.310	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	26	GLY	0	0.020	0.007	46.148	0.002	0.002	0.000	0.000	0.000	0.000
217	B	27	ILE	0	-0.022	-0.010	44.500	0.001	0.001	0.000	0.000	0.000	0.000
218	B	28	ILE	0	-0.005	-0.005	46.356	0.002	0.002	0.000	0.000	0.000	0.000
219	B	29	PHE	0	0.025	0.012	48.964	0.001	0.001	0.000	0.000	0.000	0.000
220	B	30	GLY	0	-0.001	-0.009	45.692	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	31	ARG	1	0.886	0.955	46.149	0.009	0.009	0.000	0.000	0.000	0.000
222	B	32	ASN	0	-0.029	-0.021	47.941	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	33	ALA	0	0.003	0.001	49.038	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	34	MET	0	-0.055	-0.002	52.626	0.000	0.000	0.000	0.000	0.000	0.000
225	B	35	GLY	0	0.086	0.048	55.178	0.000	0.000	0.000	0.000	0.000	0.000
226	B	36	TRP	0	-0.040	-0.008	58.938	0.000	0.000	0.000	0.000	0.000	0.000
227	B	37	TYR	0	0.012	-0.015	57.438	0.001	0.001	0.000	0.000	0.000	0.000
228	B	38	ARG	1	0.723	0.841	63.672	0.005	0.005	0.000	0.000	0.000	0.000
229	B	39	GLN	0	0.066	0.049	65.915	0.000	0.000	0.000	0.000	0.000	0.000
230	B	40	ALA	0	0.012	0.008	69.463	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	41	PRO	0	0.008	-0.004	73.185	0.001	0.001	0.000	0.000	0.000	0.000
232	B	42	GLY	0	0.010	0.009	75.785	0.000	0.000	0.000	0.000	0.000	0.000
233	B	43	LYS	1	0.896	0.957	72.837	0.005	0.005	0.000	0.000	0.000	0.000
234	B	44	GLU	-1	-0.868	-0.934	68.360	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	45	ARG	1	0.806	0.903	61.128	0.005	0.005	0.000	0.000	0.000	0.000
236	B	46	GLU	-1	-0.807	-0.872	65.638	-0.004	-0.004	0.000	0.000	0.000	0.000
237	B	47	LEU	0	-0.041	-0.025	59.744	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	48	VAL	0	-0.025	-0.007	63.622	0.000	0.000	0.000	0.000	0.000	0.000
239	B	49	ALA	0	0.015	-0.019	63.248	0.000	0.000	0.000	0.000	0.000	0.000
240	B	50	GLY	0	0.030	0.030	58.986	0.000	0.000	0.000	0.000	0.000	0.000
241	B	51	ILE	0	-0.034	-0.020	55.848	0.000	0.000	0.000	0.000	0.000	0.000
242	B	52	THR	0	0.010	-0.010	52.067	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	53	ARG	1	0.841	0.925	45.416	0.025	0.025	0.000	0.000	0.000	0.000
244	B	54	ARG	1	0.866	0.917	46.692	0.011	0.011	0.000	0.000	0.000	0.000
245	B	55	GLY	0	0.020	0.004	49.604	0.002	0.002	0.000	0.000	0.000	0.000
246	B	56	SER	0	-0.025	-0.005	52.150	0.000	0.000	0.000	0.000	0.000	0.000
247	B	57	ILE	0	0.042	0.035	53.208	0.000	0.000	0.000	0.000	0.000	0.000
248	B	58	THR	0	-0.023	-0.016	56.616	0.000	0.000	0.000	0.000	0.000	0.000
249	B	59	TYR	0	-0.074	-0.060	57.345	0.001	0.001	0.000	0.000	0.000	0.000
250	B	60	TYR	0	0.042	0.018	62.026	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	61	ALA	0	0.070	0.041	65.179	0.001	0.001	0.000	0.000	0.000	0.000
252	B	62	ASP	-1	-0.863	-0.944	67.356	-0.004	-0.004	0.000	0.000	0.000	0.000
253	B	63	SER	0	-0.003	0.000	70.405	-0.001	-0.001	0.000	0.000	0.000	0.000
254	B	64	VAL	0	-0.018	-0.006	68.297	0.000	0.000	0.000	0.000	0.000	0.000
255	B	65	LYS	1	0.954	0.976	67.402	0.005	0.005	0.000	0.000	0.000	0.000
256	B	66	GLY	0	-0.004	0.003	69.930	0.000	0.000	0.000	0.000	0.000	0.000
257	B	67	ARG	1	0.733	0.840	72.030	0.007	0.007	0.000	0.000	0.000	0.000
258	B	68	PHE	0	0.000	-0.004	67.685	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	69	THR	0	-0.034	-0.025	64.801	0.000	0.000	0.000	0.000	0.000	0.000
260	B	70	ILE	0	-0.025	0.008	60.208	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	71	SER	0	0.000	-0.005	59.656	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	72	ARG	1	0.866	0.933	51.178	0.020	0.020	0.000	0.000	0.000	0.000
263	B	73	ASP	-1	-0.795	-0.878	54.246	-0.029	-0.029	0.000	0.000	0.000	0.000
264	B	74	ASN	0	-0.004	-0.030	49.492	0.001	0.001	0.000	0.000	0.000	0.000
265	B	75	ALA	0	-0.011	0.009	49.481	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	76	LYS	1	0.856	0.914	51.037	0.026	0.026	0.000	0.000	0.000	0.000
267	B	77	ASN	0	-0.044	-0.007	48.381	0.001	0.001	0.000	0.000	0.000	0.000
268	B	78	THR	0	0.033	0.018	52.259	0.001	0.001	0.000	0.000	0.000	0.000
269	B	79	VAL	0	0.016	-0.007	55.604	0.000	0.000	0.000	0.000	0.000	0.000
270	B	80	TYR	0	-0.047	-0.032	58.103	0.000	0.000	0.000	0.000	0.000	0.000
271	B	81	LEU	0	0.009	0.010	61.838	0.000	0.000	0.000	0.000	0.000	0.000
272	B	82	GLN	0	0.010	0.025	64.826	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	83	MET	0	0.015	0.019	67.864	0.001	0.001	0.000	0.000	0.000	0.000
274	B	84	ASN	0	0.011	-0.015	70.882	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	85	SER	0	-0.010	-0.008	74.085	0.001	0.001	0.000	0.000	0.000	0.000
276	B	86	LEU	0	0.001	0.015	73.364	0.000	0.000	0.000	0.000	0.000	0.000
277	B	87	LYS	1	0.991	0.990	76.780	0.006	0.006	0.000	0.000	0.000	0.000
278	B	88	PRO	0	0.038	0.020	77.846	0.000	0.000	0.000	0.000	0.000	0.000
279	B	89	GLU	-1	-0.833	-0.927	77.437	-0.005	-0.005	0.000	0.000	0.000	0.000
280	B	90	ASP	-1	-0.799	-0.860	73.596	-0.007	-0.007	0.000	0.000	0.000	0.000
281	B	91	THR	0	-0.011	0.008	73.492	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	92	ALA	0	-0.028	-0.017	70.724	0.001	0.001	0.000	0.000	0.000	0.000
283	B	93	VAL	0	-0.008	0.015	66.995	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	94	TYR	0	-0.006	-0.027	65.955	0.001	0.001	0.000	0.000	0.000	0.000
285	B	95	TYR	0	0.004	-0.002	61.606	0.000	0.000	0.000	0.000	0.000	0.000
286	B	96	CYS	0	-0.043	-0.028	57.406	0.000	0.000	0.000	0.000	0.000	0.000
287	B	97	ALA	0	0.037	0.012	56.086	0.000	0.000	0.000	0.000	0.000	0.000
288	B	98	ALA	0	-0.004	-0.005	52.308	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	99	ASP	-1	-0.748	-0.857	54.250	-0.008	-0.008	0.000	0.000	0.000	0.000
290	B	100	PRO	0	-0.097	-0.014	51.637	0.001	0.001	0.000	0.000	0.000	0.000
291	B	101	ALA	0	0.023	-0.004	53.468	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	102	SER	0	-0.019	-0.014	53.455	0.002	0.002	0.000	0.000	0.000	0.000
293	B	103	PRO	0	0.011	0.002	55.533	-0.001	-0.001	0.000	0.000	0.000	0.000
294	B	104	ALA	0	-0.010	-0.002	54.907	0.000	0.000	0.000	0.000	0.000	0.000
295	B	105	PRO	0	0.024	0.000	57.021	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	106	GLY	0	-0.013	-0.004	53.953	-0.001	-0.001	0.000	0.000	0.000	0.000
297	B	107	ASP	-1	-0.907	-0.946	53.035	-0.006	-0.006	0.000	0.000	0.000	0.000
298	B	108	TYR	0	0.001	-0.007	53.094	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	109	TRP	0	0.025	-0.005	55.020	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	110	GLY	0	0.029	0.020	58.066	0.000	0.000	0.000	0.000	0.000	0.000
301	B	111	GLN	0	-0.058	-0.038	59.618	0.001	0.001	0.000	0.000	0.000	0.000
302	B	112	GLY	0	0.013	0.012	62.877	0.001	0.001	0.000	0.000	0.000	0.000
303	B	113	THR	0	-0.058	-0.034	64.629	0.000	0.000	0.000	0.000	0.000	0.000
304	B	114	GLN	0	-0.010	-0.013	67.361	0.001	0.001	0.000	0.000	0.000	0.000
305	B	115	VAL	0	0.018	0.015	70.226	-0.001	-0.001	0.000	0.000	0.000	0.000
306	B	116	THR	0	-0.009	-0.011	72.873	0.001	0.001	0.000	0.000	0.000	0.000
307	B	117	VAL	0	0.016	0.022	76.322	0.000	0.000	0.000	0.000	0.000	0.000
308	B	118	SER	0	0.030	0.021	78.990	0.000	0.000	0.000	0.000	0.000	0.000
309	B	119	SER	0	0.020	0.005	82.787	0.000	0.000	0.000	0.000	0.000	0.000
310	F	2	VAL	0	0.000	-0.010	34.960	0.000	0.000	0.000	0.000	0.000	0.000
311	F	3	GLN	0	-0.004	0.010	36.385	0.003	0.003	0.000	0.000	0.000	0.000
312	F	4	LEU	0	-0.011	0.003	33.338	0.000	0.000	0.000	0.000	0.000	0.000
313	F	5	VAL	0	-0.018	-0.001	37.686	0.000	0.000	0.000	0.000	0.000	0.000
314	F	6	GLU	-1	-0.774	-0.887	35.187	-0.104	-0.104	0.000	0.000	0.000	0.000
315	F	7	SER	0	-0.011	-0.017	39.514	0.002	0.002	0.000	0.000	0.000	0.000
316	F	8	GLY	0	0.040	0.015	41.640	-0.003	-0.003	0.000	0.000	0.000	0.000
317	F	9	GLY	0	0.005	0.017	40.742	-0.002	-0.002	0.000	0.000	0.000	0.000
318	F	10	GLY	0	-0.008	-0.012	41.142	0.006	0.006	0.000	0.000	0.000	0.000
319	F	11	LEU	0	-0.051	-0.021	41.547	-0.006	-0.006	0.000	0.000	0.000	0.000
320	F	12	VAL	0	0.025	0.015	42.132	0.004	0.004	0.000	0.000	0.000	0.000
321	F	13	GLN	0	-0.017	-0.007	43.285	-0.001	-0.001	0.000	0.000	0.000	0.000
322	F	14	ALA	0	-0.016	-0.021	41.126	0.000	0.000	0.000	0.000	0.000	0.000
323	F	15	GLY	0	0.005	0.024	42.344	0.004	0.004	0.000	0.000	0.000	0.000
324	F	16	GLY	0	0.016	-0.001	43.830	-0.002	-0.002	0.000	0.000	0.000	0.000
325	F	17	SER	0	-0.048	-0.032	43.973	-0.001	-0.001	0.000	0.000	0.000	0.000
326	F	18	LEU	0	0.031	0.023	40.236	0.002	0.002	0.000	0.000	0.000	0.000
327	F	19	ARG	1	0.869	0.928	42.155	0.068	0.068	0.000	0.000	0.000	0.000
328	F	20	LEU	0	0.017	0.028	36.975	0.002	0.002	0.000	0.000	0.000	0.000
329	F	21	SER	0	-0.031	-0.031	40.929	0.003	0.003	0.000	0.000	0.000	0.000
330	F	22	CYS	0	-0.046	-0.015	38.548	-0.003	-0.003	0.000	0.000	0.000	0.000
331	F	23	ALA	0	0.047	0.020	40.691	0.003	0.003	0.000	0.000	0.000	0.000
332	F	24	ALA	0	0.016	0.007	37.861	-0.004	-0.004	0.000	0.000	0.000	0.000
333	F	25	SER	0	0.032	0.008	39.740	0.004	0.004	0.000	0.000	0.000	0.000
334	F	26	GLY	0	0.019	0.003	39.286	-0.004	-0.004	0.000	0.000	0.000	0.000
335	F	27	ILE	0	-0.010	-0.001	35.709	-0.001	-0.001	0.000	0.000	0.000	0.000
336	F	28	ILE	0	0.010	0.005	33.567	-0.002	-0.002	0.000	0.000	0.000	0.000
337	F	29	PHE	0	0.031	0.012	35.866	-0.003	-0.003	0.000	0.000	0.000	0.000
338	F	30	GLY	0	-0.004	-0.007	38.547	0.000	0.000	0.000	0.000	0.000	0.000
339	F	31	ARG	1	0.887	0.952	28.678	0.105	0.105	0.000	0.000	0.000	0.000
340	F	32	ASN	0	0.012	-0.004	29.955	0.001	0.001	0.000	0.000	0.000	0.000
341	F	33	ALA	0	-0.002	-0.002	31.961	0.003	0.003	0.000	0.000	0.000	0.000
342	F	34	MET	0	-0.046	0.005	32.800	0.002	0.002	0.000	0.000	0.000	0.000
343	F	35	GLY	0	0.089	0.048	32.446	0.004	0.004	0.000	0.000	0.000	0.000
344	F	36	TRP	0	-0.032	-0.007	32.731	0.002	0.002	0.000	0.000	0.000	0.000
345	F	37	TYR	0	0.022	-0.006	25.413	-0.014	-0.014	0.000	0.000	0.000	0.000
346	F	38	ARG	1	0.727	0.840	28.305	0.187	0.187	0.000	0.000	0.000	0.000
347	F	39	GLN	0	0.062	0.047	25.909	-0.008	-0.008	0.000	0.000	0.000	0.000
348	F	40	ALA	0	0.015	0.009	27.373	0.019	0.019	0.000	0.000	0.000	0.000
349	F	41	PRO	0	-0.002	-0.008	27.219	-0.015	-0.015	0.000	0.000	0.000	0.000
350	F	42	GLY	0	0.009	0.009	24.953	0.006	0.006	0.000	0.000	0.000	0.000
351	F	43	LYS	1	0.900	0.958	23.187	0.183	0.183	0.000	0.000	0.000	0.000
352	F	44	GLU	-1	-0.874	-0.938	19.281	-0.353	-0.353	0.000	0.000	0.000	0.000
353	F	45	ARG	1	0.802	0.901	22.679	0.207	0.207	0.000	0.000	0.000	0.000
354	F	46	GLU	-1	-0.801	-0.869	22.950	-0.240	-0.240	0.000	0.000	0.000	0.000
355	F	47	LEU	0	-0.023	-0.018	24.829	0.019	0.019	0.000	0.000	0.000	0.000
356	F	48	VAL	0	-0.035	-0.010	27.101	-0.005	-0.005	0.000	0.000	0.000	0.000
357	F	49	ALA	0	0.014	-0.019	30.025	0.002	0.002	0.000	0.000	0.000	0.000
358	F	50	GLY	0	0.035	0.033	32.106	0.001	0.001	0.000	0.000	0.000	0.000
359	F	51	ILE	0	-0.034	-0.020	32.982	0.004	0.004	0.000	0.000	0.000	0.000
360	F	52	THR	0	-0.009	-0.022	34.202	0.001	0.001	0.000	0.000	0.000	0.000
361	F	53	ARG	1	0.868	0.938	36.372	0.066	0.066	0.000	0.000	0.000	0.000
362	F	54	ARG	1	0.961	0.974	37.466	0.070	0.070	0.000	0.000	0.000	0.000
363	F	55	GLY	0	0.026	0.007	39.235	-0.004	-0.004	0.000	0.000	0.000	0.000
364	F	56	SER	0	-0.010	0.003	40.375	0.000	0.000	0.000	0.000	0.000	0.000
365	F	57	ILE	0	0.034	0.027	35.792	-0.001	-0.001	0.000	0.000	0.000	0.000
366	F	58	THR	0	-0.021	-0.013	35.976	-0.004	-0.004	0.000	0.000	0.000	0.000
367	F	59	TYR	0	-0.077	-0.060	28.370	-0.003	-0.003	0.000	0.000	0.000	0.000
368	F	60	TYR	0	0.029	0.009	31.821	0.002	0.002	0.000	0.000	0.000	0.000
369	F	61	ALA	0	0.073	0.051	27.413	-0.003	-0.003	0.000	0.000	0.000	0.000
370	F	62	ASP	-1	-0.858	-0.946	27.155	-0.186	-0.186	0.000	0.000	0.000	0.000
371	F	63	SER	0	-0.004	0.001	27.597	0.017	0.017	0.000	0.000	0.000	0.000
372	F	64	VAL	0	-0.025	-0.009	30.016	0.008	0.008	0.000	0.000	0.000	0.000
373	F	65	LYS	1	0.963	0.980	32.608	0.133	0.133	0.000	0.000	0.000	0.000
374	F	66	GLY	0	-0.006	0.004	34.440	0.007	0.007	0.000	0.000	0.000	0.000
375	F	67	ARG	1	0.738	0.841	32.568	0.142	0.142	0.000	0.000	0.000	0.000
376	F	68	PHE	0	0.006	-0.003	34.569	0.003	0.003	0.000	0.000	0.000	0.000
377	F	69	THR	0	-0.036	-0.023	37.524	0.003	0.003	0.000	0.000	0.000	0.000
378	F	70	ILE	0	-0.024	0.007	35.276	0.002	0.002	0.000	0.000	0.000	0.000
379	F	71	SER	0	0.004	-0.003	38.287	0.005	0.005	0.000	0.000	0.000	0.000
380	F	72	ARG	1	0.861	0.928	36.892	0.078	0.078	0.000	0.000	0.000	0.000
381	F	73	ASP	-1	-0.796	-0.877	41.943	-0.053	-0.053	0.000	0.000	0.000	0.000
382	F	74	ASN	0	-0.014	-0.034	42.309	-0.003	-0.003	0.000	0.000	0.000	0.000
383	F	75	ALA	0	0.002	0.017	45.045	0.002	0.002	0.000	0.000	0.000	0.000
384	F	76	LYS	1	0.881	0.924	46.944	0.055	0.055	0.000	0.000	0.000	0.000
385	F	77	ASN	0	-0.041	-0.017	43.018	-0.001	-0.001	0.000	0.000	0.000	0.000
386	F	78	THR	0	0.022	0.022	42.306	-0.001	-0.001	0.000	0.000	0.000	0.000
387	F	79	VAL	0	0.000	-0.020	36.977	0.001	0.001	0.000	0.000	0.000	0.000
388	F	80	TYR	0	-0.037	-0.028	40.295	0.001	0.001	0.000	0.000	0.000	0.000
389	F	81	LEU	0	0.005	0.007	34.802	-0.003	-0.003	0.000	0.000	0.000	0.000
390	F	82	GLN	0	0.007	0.025	39.009	0.005	0.005	0.000	0.000	0.000	0.000
391	F	83	MET	0	0.013	0.018	37.487	-0.006	-0.006	0.000	0.000	0.000	0.000
392	F	84	ASN	0	0.016	-0.012	40.304	0.007	0.007	0.000	0.000	0.000	0.000
393	F	85	SER	0	-0.011	-0.009	41.412	-0.003	-0.003	0.000	0.000	0.000	0.000
394	F	86	LEU	0	0.001	0.014	38.899	-0.005	-0.005	0.000	0.000	0.000	0.000
395	F	87	LYS	1	0.998	0.994	35.683	0.126	0.126	0.000	0.000	0.000	0.000
396	F	88	PRO	0	0.040	0.020	36.267	-0.003	-0.003	0.000	0.000	0.000	0.000
397	F	89	GLU	-1	-0.837	-0.928	31.513	-0.139	-0.139	0.000	0.000	0.000	0.000
398	F	90	ASP	-1	-0.804	-0.862	31.825	-0.149	-0.149	0.000	0.000	0.000	0.000
399	F	91	THR	0	-0.007	0.009	34.048	0.006	0.006	0.000	0.000	0.000	0.000
400	F	92	ALA	0	-0.026	-0.014	31.189	-0.012	-0.012	0.000	0.000	0.000	0.000
401	F	93	VAL	0	-0.022	0.008	31.935	0.012	0.012	0.000	0.000	0.000	0.000
402	F	94	TYR	0	-0.004	-0.024	31.650	-0.014	-0.014	0.000	0.000	0.000	0.000
403	F	95	TYR	0	0.001	-0.006	30.278	0.005	0.005	0.000	0.000	0.000	0.000
404	F	96	CYS	0	-0.035	-0.020	32.729	-0.004	-0.004	0.000	0.000	0.000	0.000
405	F	97	ALA	0	0.036	0.014	30.072	0.000	0.000	0.000	0.000	0.000	0.000
406	F	98	ALA	0	-0.013	-0.011	30.085	0.004	0.004	0.000	0.000	0.000	0.000
407	F	99	ASP	-1	-0.780	-0.872	29.057	-0.139	-0.139	0.000	0.000	0.000	0.000
408	F	100	PRO	0	-0.046	-0.005	25.595	-0.014	-0.014	0.000	0.000	0.000	0.000
409	F	101	ALA	0	0.021	-0.002	24.741	0.017	0.017	0.000	0.000	0.000	0.000
410	F	102	SER	0	0.000	0.002	22.222	-0.024	-0.024	0.000	0.000	0.000	0.000
411	F	103	PRO	0	-0.001	-0.003	17.948	0.002	0.002	0.000	0.000	0.000	0.000
412	F	104	ALA	0	0.002	0.007	20.721	-0.006	-0.006	0.000	0.000	0.000	0.000
413	F	105	PRO	0	-0.014	-0.005	22.163	0.003	0.003	0.000	0.000	0.000	0.000
414	F	106	GLY	0	-0.022	-0.011	24.936	0.009	0.009	0.000	0.000	0.000	0.000
415	F	107	ASP	-1	-0.884	-0.931	25.888	-0.115	-0.115	0.000	0.000	0.000	0.000
416	F	108	TYR	0	-0.027	-0.020	27.624	-0.005	-0.005	0.000	0.000	0.000	0.000
417	F	109	TRP	0	0.025	-0.005	26.023	-0.006	-0.006	0.000	0.000	0.000	0.000
418	F	110	GLY	0	0.033	0.021	31.634	0.007	0.007	0.000	0.000	0.000	0.000
419	F	111	GLN	0	-0.084	-0.052	33.591	-0.001	-0.001	0.000	0.000	0.000	0.000
420	F	112	GLY	0	0.018	0.015	34.321	-0.007	-0.007	0.000	0.000	0.000	0.000
421	F	113	THR	0	-0.045	-0.033	35.263	0.006	0.006	0.000	0.000	0.000	0.000
422	F	114	GLN	0	-0.025	-0.019	34.896	-0.008	-0.008	0.000	0.000	0.000	0.000
423	F	115	VAL	0	0.023	0.019	36.553	0.007	0.007	0.000	0.000	0.000	0.000
424	F	116	THR	0	-0.003	-0.012	36.773	-0.009	-0.009	0.000	0.000	0.000	0.000
425	F	117	VAL	0	0.011	0.024	38.069	0.006	0.006	0.000	0.000	0.000	0.000
426	F	118	SER	0	0.018	0.012	39.134	-0.003	-0.003	0.000	0.000	0.000	0.000
427	F	119	SER	0	0.015	0.003	41.587	0.004	0.004	0.000	0.000	0.000	0.000

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