FMO DATABASE

FMODB ID: 5JQ1Z

Calculation Name: 2DE0-X-Xray372

Preferred Name: Alpha-(1,6)-fucosyltransferase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2DE0

Chain ID: X

ChEMBL ID: CHEMBL3596087

UniProt ID: Q9BYC5

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	461
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9009468.754494
FMO2-HF: Nuclear repulsion	8822016.291193
FMO2-HF: Total energy	-187452.4633
FMO2-MP2: Total energy	-188003.129953

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(X:108:LEU)

Summations of interaction energy for fragment #1(X:108:LEU)

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.
-4.543	0.88	1.005	-2.321	-4.105	0

Interaction energy analysis for fragmet #1(X:108:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.007

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	X	110	LYS	1	0.825	0.902	3.809	-0.116	2.347	-0.019	-1.283	-1.161	0.007
4	X	111	ASP	-1	-0.807	-0.932	5.998	-0.846	-0.846	0.000	0.000	0.000	0.000
5	X	112	HIS	0	0.016	0.040	2.864	-0.331	0.598	0.139	-0.265	-0.803	-0.001
6	X	113	GLU	-1	-0.750	-0.878	2.446	-2.343	-0.455	0.887	-0.747	-2.028	-0.006
7	X	114	ILE	0	-0.092	-0.035	5.030	0.301	0.359	-0.001	-0.003	-0.052	0.000
8	X	115	LEU	0	0.005	0.007	8.510	0.160	0.160	0.000	0.000	0.000	0.000
9	X	116	ARG	1	0.823	0.907	5.390	0.443	0.443	0.000	0.000	0.000	0.000
10	X	117	ARG	1	0.933	0.966	6.490	0.722	0.722	0.000	0.000	0.000	0.000
11	X	118	ARG	1	0.859	0.921	10.389	0.464	0.464	0.000	0.000	0.000	0.000
12	X	119	ILE	0	0.010	0.015	10.645	0.049	0.049	0.000	0.000	0.000	0.000
13	X	120	GLU	-1	-0.885	-0.941	10.990	-0.094	-0.094	0.000	0.000	0.000	0.000
14	X	121	ASN	0	-0.031	-0.026	13.915	0.039	0.039	0.000	0.000	0.000	0.000
15	X	122	GLY	0	0.050	0.023	15.916	0.017	0.017	0.000	0.000	0.000	0.000
16	X	123	ALA	0	0.046	0.016	17.183	0.017	0.017	0.000	0.000	0.000	0.000
17	X	124	LYS	1	0.829	0.929	17.243	0.117	0.117	0.000	0.000	0.000	0.000
18	X	125	GLU	-1	-0.853	-0.935	20.040	-0.098	-0.098	0.000	0.000	0.000	0.000
19	X	126	LEU	0	0.017	0.022	21.742	0.010	0.010	0.000	0.000	0.000	0.000
20	X	127	TRP	0	0.005	-0.005	22.678	0.011	0.011	0.000	0.000	0.000	0.000
21	X	128	PHE	0	-0.034	-0.027	22.189	0.009	0.009	0.000	0.000	0.000	0.000
22	X	129	PHE	0	0.028	0.003	26.047	0.006	0.006	0.000	0.000	0.000	0.000
23	X	130	LEU	0	-0.003	0.005	25.730	0.006	0.006	0.000	0.000	0.000	0.000
24	X	131	GLN	0	-0.017	-0.018	27.740	0.002	0.002	0.000	0.000	0.000	0.000
25	X	132	SER	0	-0.062	-0.011	30.300	0.005	0.005	0.000	0.000	0.000	0.000
26	X	133	GLU	-1	-0.758	-0.874	31.672	-0.047	-0.047	0.000	0.000	0.000	0.000
27	X	134	LEU	0	0.024	0.011	32.406	0.003	0.003	0.000	0.000	0.000	0.000
28	X	135	LYS	1	0.897	0.944	34.663	0.024	0.024	0.000	0.000	0.000	0.000
29	X	136	LYS	1	0.822	0.888	34.952	0.051	0.051	0.000	0.000	0.000	0.000
30	X	137	LEU	0	0.057	0.027	35.858	0.002	0.002	0.000	0.000	0.000	0.000
31	X	138	LYS	1	0.893	0.954	38.549	0.016	0.016	0.000	0.000	0.000	0.000
32	X	139	ASN	0	-0.119	-0.046	40.680	0.004	0.004	0.000	0.000	0.000	0.000
33	X	140	LEU	0	0.005	0.008	41.026	-0.001	-0.001	0.000	0.000	0.000	0.000
34	X	141	GLU	-1	-0.881	-0.936	44.722	-0.016	-0.016	0.000	0.000	0.000	0.000
35	X	142	GLY	0	0.030	0.014	47.646	-0.001	-0.001	0.000	0.000	0.000	0.000
36	X	143	ASN	0	-0.010	-0.015	46.576	-0.003	-0.003	0.000	0.000	0.000	0.000
37	X	144	GLU	-1	-0.819	-0.906	45.533	-0.034	-0.034	0.000	0.000	0.000	0.000
38	X	145	LEU	0	-0.025	-0.008	41.314	-0.002	-0.002	0.000	0.000	0.000	0.000
39	X	146	GLN	0	-0.058	-0.029	41.776	0.000	0.000	0.000	0.000	0.000	0.000
40	X	147	ARG	1	0.886	0.933	41.408	0.034	0.034	0.000	0.000	0.000	0.000
41	X	148	HIS	0	0.013	0.021	36.262	0.000	0.000	0.000	0.000	0.000	0.000
42	X	149	ALA	0	0.023	-0.003	37.361	-0.003	-0.003	0.000	0.000	0.000	0.000
43	X	150	ASP	-1	-0.920	-0.955	36.498	-0.041	-0.041	0.000	0.000	0.000	0.000
44	X	151	GLU	-1	-0.943	-0.976	36.146	-0.053	-0.053	0.000	0.000	0.000	0.000
45	X	152	PHE	0	0.010	0.015	30.593	-0.004	-0.004	0.000	0.000	0.000	0.000
46	X	153	LEU	0	-0.014	-0.013	31.907	-0.005	-0.005	0.000	0.000	0.000	0.000
47	X	154	LEU	0	-0.021	-0.012	31.495	-0.005	-0.005	0.000	0.000	0.000	0.000
48	X	155	ASP	-1	-0.930	-0.963	30.008	-0.083	-0.083	0.000	0.000	0.000	0.000
49	X	156	LEU	0	-0.052	-0.042	27.504	-0.009	-0.009	0.000	0.000	0.000	0.000
50	X	157	GLY	0	0.003	0.019	26.511	-0.006	-0.006	0.000	0.000	0.000	0.000
51	X	158	HIS	0	0.013	-0.002	26.170	-0.014	-0.014	0.000	0.000	0.000	0.000
52	X	159	HIS	0	-0.007	0.018	21.189	-0.012	-0.012	0.000	0.000	0.000	0.000
53	X	160	GLU	-1	-0.854	-0.935	22.071	-0.106	-0.106	0.000	0.000	0.000	0.000
54	X	161	ARG	1	0.964	0.997	21.426	0.079	0.079	0.000	0.000	0.000	0.000
55	X	162	SER	0	-0.137	-0.072	20.171	-0.019	-0.019	0.000	0.000	0.000	0.000
56	X	163	ILE	0	0.060	0.021	16.675	-0.024	-0.024	0.000	0.000	0.000	0.000
57	X	164	MET	0	-0.001	0.005	16.648	-0.022	-0.022	0.000	0.000	0.000	0.000
58	X	165	THR	0	-0.036	-0.037	17.577	-0.008	-0.008	0.000	0.000	0.000	0.000
59	X	166	ASP	-1	-0.821	-0.900	13.381	-0.349	-0.349	0.000	0.000	0.000	0.000
60	X	167	LEU	0	0.027	0.011	12.884	-0.045	-0.045	0.000	0.000	0.000	0.000
61	X	168	TYR	0	-0.018	0.002	13.811	-0.013	-0.013	0.000	0.000	0.000	0.000
62	X	169	TYR	0	0.031	0.008	13.245	-0.006	-0.006	0.000	0.000	0.000	0.000
63	X	170	LEU	0	-0.024	-0.010	6.910	-0.072	-0.072	0.000	0.000	0.000	0.000
64	X	171	SER	0	-0.090	-0.057	9.774	-0.009	-0.009	0.000	0.000	0.000	0.000
65	X	172	GLN	0	-0.002	-0.023	12.138	0.044	0.044	0.000	0.000	0.000	0.000
66	X	173	THR	0	-0.003	0.010	8.011	-0.044	-0.044	0.000	0.000	0.000	0.000
67	X	174	ASP	-1	-0.902	-0.940	4.396	-2.553	-2.468	-0.001	-0.023	-0.061	0.000
68	X	175	GLY	0	0.031	0.008	7.758	0.142	0.142	0.000	0.000	0.000	0.000
69	X	176	ALA	0	-0.041	-0.016	9.175	0.124	0.124	0.000	0.000	0.000	0.000
70	X	177	GLY	0	0.037	0.025	11.104	0.071	0.071	0.000	0.000	0.000	0.000
71	X	178	ASP	-1	-0.844	-0.930	14.640	-0.257	-0.257	0.000	0.000	0.000	0.000
72	X	179	TRP	0	-0.058	-0.023	12.854	0.056	0.056	0.000	0.000	0.000	0.000
73	X	180	ARG	1	0.883	0.916	12.616	0.140	0.140	0.000	0.000	0.000	0.000
74	X	181	GLU	-1	-0.935	-0.953	16.220	-0.093	-0.093	0.000	0.000	0.000	0.000
75	X	182	LYS	1	0.861	0.919	18.192	-0.018	-0.018	0.000	0.000	0.000	0.000
76	X	183	GLU	-1	-0.839	-0.909	17.481	0.115	0.115	0.000	0.000	0.000	0.000
77	X	184	ALA	0	0.052	0.031	19.513	0.013	0.013	0.000	0.000	0.000	0.000
78	X	185	LYS	1	0.833	0.903	21.821	0.030	0.030	0.000	0.000	0.000	0.000
79	X	186	ASP	-1	-0.885	-0.936	22.273	0.058	0.058	0.000	0.000	0.000	0.000
80	X	187	LEU	0	0.050	0.023	21.327	0.005	0.005	0.000	0.000	0.000	0.000
81	X	188	THR	0	-0.026	-0.018	25.122	0.000	0.000	0.000	0.000	0.000	0.000
82	X	189	GLU	-1	-0.821	-0.894	27.662	-0.010	-0.010	0.000	0.000	0.000	0.000
83	X	190	LEU	0	-0.060	-0.010	26.844	0.002	0.002	0.000	0.000	0.000	0.000
84	X	191	VAL	0	0.021	-0.002	28.652	0.001	0.001	0.000	0.000	0.000	0.000
85	X	192	GLN	0	-0.022	-0.035	31.040	-0.003	-0.003	0.000	0.000	0.000	0.000
86	X	193	ARG	1	0.871	0.957	29.190	-0.036	-0.036	0.000	0.000	0.000	0.000
87	X	194	ARG	1	0.856	0.924	30.176	-0.062	-0.062	0.000	0.000	0.000	0.000
88	X	195	ILE	0	-0.009	0.002	34.605	0.000	0.000	0.000	0.000	0.000	0.000
89	X	196	THR	0	-0.038	-0.044	36.802	-0.002	-0.002	0.000	0.000	0.000	0.000
90	X	197	TYR	0	-0.022	-0.001	38.188	-0.001	-0.001	0.000	0.000	0.000	0.000
91	X	198	LEU	0	0.006	0.025	39.511	-0.001	-0.001	0.000	0.000	0.000	0.000
92	X	199	GLN	0	0.001	-0.005	41.237	0.001	0.001	0.000	0.000	0.000	0.000
93	X	200	ASN	0	-0.059	-0.013	42.268	-0.004	-0.004	0.000	0.000	0.000	0.000
94	X	201	PRO	0	0.049	0.036	45.178	0.001	0.001	0.000	0.000	0.000	0.000
95	X	202	LYS	1	0.908	0.936	46.979	-0.014	-0.014	0.000	0.000	0.000	0.000
96	X	203	ASP	-1	-0.849	-0.935	49.686	0.014	0.014	0.000	0.000	0.000	0.000
97	X	204	CYS	0	-0.056	-0.015	48.756	0.002	0.002	0.000	0.000	0.000	0.000
98	X	205	SER	0	0.061	0.022	52.564	0.000	0.000	0.000	0.000	0.000	0.000
99	X	206	LYS	1	0.906	0.965	53.184	-0.020	-0.020	0.000	0.000	0.000	0.000
100	X	207	ALA	0	-0.022	0.006	49.123	0.002	0.002	0.000	0.000	0.000	0.000
101	X	208	LYS	1	0.905	0.954	47.833	-0.026	-0.026	0.000	0.000	0.000	0.000
102	X	209	LYS	1	0.874	0.936	48.243	-0.013	-0.013	0.000	0.000	0.000	0.000
103	X	210	LEU	0	-0.008	-0.006	45.477	0.001	0.001	0.000	0.000	0.000	0.000
104	X	211	VAL	0	0.012	0.009	48.534	-0.001	-0.001	0.000	0.000	0.000	0.000
105	X	212	CYS	0	-0.034	-0.009	41.440	0.003	0.003	0.000	0.000	0.000	0.000
106	X	213	ASN	0	0.002	0.007	49.470	-0.001	-0.001	0.000	0.000	0.000	0.000
107	X	214	ILE	0	0.057	0.032	47.741	0.000	0.000	0.000	0.000	0.000	0.000
108	X	215	ASN	0	-0.042	-0.011	50.396	0.000	0.000	0.000	0.000	0.000	0.000
109	X	216	LYS	1	0.839	0.908	47.385	-0.007	-0.007	0.000	0.000	0.000	0.000
110	X	217	GLY	0	0.019	0.009	51.846	-0.001	-0.001	0.000	0.000	0.000	0.000
111	X	218	CYS	0	-0.126	-0.076	43.091	0.002	0.002	0.000	0.000	0.000	0.000
112	X	219	GLY	0	0.045	0.023	48.614	0.000	0.000	0.000	0.000	0.000	0.000
113	X	220	TYR	0	0.084	0.043	42.853	0.001	0.001	0.000	0.000	0.000	0.000
114	X	221	GLY	0	0.065	0.030	42.975	0.001	0.001	0.000	0.000	0.000	0.000
115	X	223	GLN	0	0.002	0.001	45.213	0.001	0.001	0.000	0.000	0.000	0.000
116	X	224	LEU	0	0.058	0.034	40.072	0.002	0.002	0.000	0.000	0.000	0.000
117	X	225	HIS	1	0.816	0.870	37.460	0.002	0.002	0.000	0.000	0.000	0.000
118	X	226	HIS	0	0.009	0.018	41.677	0.003	0.003	0.000	0.000	0.000	0.000
119	X	227	VAL	0	0.077	0.024	43.375	0.002	0.002	0.000	0.000	0.000	0.000
120	X	228	VAL	0	0.015	0.015	37.346	0.002	0.002	0.000	0.000	0.000	0.000
121	X	229	TYR	0	-0.047	-0.044	39.836	0.004	0.004	0.000	0.000	0.000	0.000
122	X	231	PHE	0	-0.035	-0.018	39.750	0.002	0.002	0.000	0.000	0.000	0.000
123	X	232	MET	0	-0.036	0.009	34.653	0.003	0.003	0.000	0.000	0.000	0.000
124	X	233	ILE	0	0.037	0.008	38.841	0.004	0.004	0.000	0.000	0.000	0.000
125	X	234	ALA	0	-0.015	0.015	41.585	0.002	0.002	0.000	0.000	0.000	0.000
126	X	235	TYR	0	0.074	0.027	33.705	0.002	0.002	0.000	0.000	0.000	0.000
127	X	236	GLY	0	-0.003	-0.002	38.336	0.003	0.003	0.000	0.000	0.000	0.000
128	X	237	THR	0	-0.089	-0.055	39.287	0.002	0.002	0.000	0.000	0.000	0.000
129	X	238	GLN	0	-0.056	-0.021	40.937	0.002	0.002	0.000	0.000	0.000	0.000
130	X	239	ARG	1	0.757	0.892	42.721	-0.026	-0.026	0.000	0.000	0.000	0.000
131	X	240	THR	0	0.009	0.004	44.046	0.000	0.000	0.000	0.000	0.000	0.000
132	X	241	LEU	0	-0.023	-0.019	42.971	0.000	0.000	0.000	0.000	0.000	0.000
133	X	242	ILE	0	-0.014	-0.006	45.856	-0.001	-0.001	0.000	0.000	0.000	0.000
134	X	243	LEU	0	-0.002	-0.016	46.308	0.000	0.000	0.000	0.000	0.000	0.000
135	X	244	GLU	-1	-0.826	-0.901	49.505	0.005	0.005	0.000	0.000	0.000	0.000
136	X	245	SER	0	-0.009	-0.023	51.036	0.000	0.000	0.000	0.000	0.000	0.000
137	X	246	GLN	0	0.045	0.018	53.054	-0.001	-0.001	0.000	0.000	0.000	0.000
138	X	247	ASN	0	-0.023	-0.009	56.795	0.000	0.000	0.000	0.000	0.000	0.000
139	X	248	TRP	0	0.015	0.006	47.946	0.000	0.000	0.000	0.000	0.000	0.000
140	X	249	ARG	1	0.884	0.930	52.068	0.003	0.003	0.000	0.000	0.000	0.000
141	X	250	TYR	0	0.005	0.007	50.215	0.000	0.000	0.000	0.000	0.000	0.000
142	X	251	ALA	0	0.113	0.066	52.189	-0.001	-0.001	0.000	0.000	0.000	0.000
143	X	252	THR	0	-0.024	-0.004	53.939	0.001	0.001	0.000	0.000	0.000	0.000
144	X	253	GLY	0	0.055	0.016	56.978	-0.001	-0.001	0.000	0.000	0.000	0.000
145	X	254	GLY	0	-0.007	0.017	53.974	0.000	0.000	0.000	0.000	0.000	0.000
146	X	255	TRP	0	-0.014	-0.009	43.432	-0.002	-0.002	0.000	0.000	0.000	0.000
147	X	256	GLU	-1	-0.790	-0.914	49.045	-0.002	-0.002	0.000	0.000	0.000	0.000
148	X	257	THR	0	-0.066	-0.021	50.232	-0.001	-0.001	0.000	0.000	0.000	0.000
149	X	258	VAL	0	-0.054	-0.038	46.718	-0.002	-0.002	0.000	0.000	0.000	0.000
150	X	259	PHE	0	0.006	0.000	42.712	-0.002	-0.002	0.000	0.000	0.000	0.000
151	X	260	ARG	1	0.847	0.918	43.036	0.009	0.009	0.000	0.000	0.000	0.000
152	X	261	PRO	0	0.055	0.038	45.545	0.001	0.001	0.000	0.000	0.000	0.000
153	X	262	VAL	0	-0.018	-0.010	43.401	0.000	0.000	0.000	0.000	0.000	0.000
154	X	263	SER	0	-0.004	-0.023	44.130	0.002	0.002	0.000	0.000	0.000	0.000
155	X	264	GLU	-1	-0.833	-0.916	44.384	-0.004	-0.004	0.000	0.000	0.000	0.000
156	X	265	THR	0	-0.057	-0.026	47.423	-0.001	-0.001	0.000	0.000	0.000	0.000
157	X	267	THR	0	0.093	0.042	49.747	0.001	0.001	0.000	0.000	0.000	0.000
158	X	268	ASP	-1	-0.820	-0.883	51.542	0.009	0.009	0.000	0.000	0.000	0.000
159	X	269	ARG	1	0.855	0.901	53.872	-0.008	-0.008	0.000	0.000	0.000	0.000
160	X	270	SER	0	-0.078	-0.050	55.394	0.001	0.001	0.000	0.000	0.000	0.000
161	X	271	GLY	0	0.051	0.004	55.863	0.001	0.001	0.000	0.000	0.000	0.000
162	X	272	ILE	0	-0.044	-0.018	57.556	0.000	0.000	0.000	0.000	0.000	0.000
163	X	273	SER	0	-0.009	-0.005	57.658	0.000	0.000	0.000	0.000	0.000	0.000
164	X	274	THR	0	0.013	-0.006	56.506	0.000	0.000	0.000	0.000	0.000	0.000
165	X	275	GLY	0	0.004	0.019	55.878	0.000	0.000	0.000	0.000	0.000	0.000
166	X	276	HIS	0	0.030	0.014	54.791	0.000	0.000	0.000	0.000	0.000	0.000
167	X	277	TRP	0	-0.036	-0.031	45.071	0.001	0.001	0.000	0.000	0.000	0.000
168	X	278	SER	0	-0.071	-0.061	51.827	0.000	0.000	0.000	0.000	0.000	0.000
169	X	279	GLY	0	0.018	-0.003	48.416	0.001	0.001	0.000	0.000	0.000	0.000
170	X	280	GLU	-1	-0.823	-0.895	43.266	0.038	0.038	0.000	0.000	0.000	0.000
171	X	281	VAL	0	-0.003	-0.013	47.497	0.000	0.000	0.000	0.000	0.000	0.000
172	X	282	LYS	1	0.960	0.975	49.007	-0.027	-0.027	0.000	0.000	0.000	0.000
173	X	283	ASP	-1	-0.766	-0.860	50.354	0.023	0.023	0.000	0.000	0.000	0.000
174	X	284	LYS	1	0.875	0.934	47.353	-0.034	-0.034	0.000	0.000	0.000	0.000
175	X	285	ASN	0	-0.031	-0.030	50.882	0.001	0.001	0.000	0.000	0.000	0.000
176	X	286	VAL	0	0.004	0.038	53.552	-0.001	-0.001	0.000	0.000	0.000	0.000
177	X	287	GLN	0	-0.054	-0.027	52.570	0.001	0.001	0.000	0.000	0.000	0.000
178	X	288	VAL	0	-0.004	0.002	52.251	0.000	0.000	0.000	0.000	0.000	0.000
179	X	289	VAL	0	-0.001	0.019	50.140	-0.001	-0.001	0.000	0.000	0.000	0.000
180	X	290	GLU	-1	-0.833	-0.893	51.519	0.011	0.011	0.000	0.000	0.000	0.000
181	X	291	LEU	0	-0.022	-0.019	45.684	0.001	0.001	0.000	0.000	0.000	0.000
182	X	292	PRO	0	0.017	0.028	50.253	-0.002	-0.002	0.000	0.000	0.000	0.000
183	X	293	ILE	0	0.020	-0.006	48.501	0.001	0.001	0.000	0.000	0.000	0.000
184	X	294	VAL	0	0.001	0.007	43.273	0.001	0.001	0.000	0.000	0.000	0.000
185	X	295	ASP	-1	-0.834	-0.918	46.637	0.010	0.010	0.000	0.000	0.000	0.000
186	X	296	SER	0	0.000	-0.009	48.559	0.000	0.000	0.000	0.000	0.000	0.000
187	X	297	LEU	0	-0.011	0.015	45.710	0.000	0.000	0.000	0.000	0.000	0.000
188	X	298	HIS	0	0.035	-0.002	48.328	0.000	0.000	0.000	0.000	0.000	0.000
189	X	299	PRO	0	-0.078	0.003	48.717	0.001	0.001	0.000	0.000	0.000	0.000
190	X	300	ARG	1	0.887	0.923	40.746	-0.026	-0.026	0.000	0.000	0.000	0.000
191	X	301	PRO	0	0.027	0.023	42.191	0.002	0.002	0.000	0.000	0.000	0.000
192	X	302	PRO	0	0.006	-0.004	37.860	-0.001	-0.001	0.000	0.000	0.000	0.000
193	X	303	TYR	0	-0.066	-0.043	37.151	0.002	0.002	0.000	0.000	0.000	0.000
194	X	304	LEU	0	0.005	0.003	37.606	-0.004	-0.004	0.000	0.000	0.000	0.000
195	X	305	PRO	0	0.024	0.036	34.154	0.004	0.004	0.000	0.000	0.000	0.000
196	X	306	LEU	0	-0.010	-0.014	31.096	-0.001	-0.001	0.000	0.000	0.000	0.000
197	X	307	ALA	0	-0.002	-0.005	30.591	0.003	0.003	0.000	0.000	0.000	0.000
198	X	308	VAL	0	0.024	0.005	26.640	-0.005	-0.005	0.000	0.000	0.000	0.000
199	X	309	PRO	0	0.013	0.008	29.427	0.006	0.006	0.000	0.000	0.000	0.000
200	X	310	GLU	-1	-0.799	-0.893	28.154	0.098	0.098	0.000	0.000	0.000	0.000
201	X	311	ASP	-1	-0.822	-0.893	27.193	0.085	0.085	0.000	0.000	0.000	0.000
202	X	312	LEU	0	-0.024	-0.021	25.387	0.004	0.004	0.000	0.000	0.000	0.000
203	X	313	ALA	0	0.023	0.023	23.934	0.000	0.000	0.000	0.000	0.000	0.000
204	X	314	ASP	-1	-0.819	-0.890	18.696	0.228	0.228	0.000	0.000	0.000	0.000
205	X	315	ARG	1	0.790	0.860	19.193	-0.091	-0.091	0.000	0.000	0.000	0.000
206	X	316	LEU	0	0.029	0.023	19.377	-0.007	-0.007	0.000	0.000	0.000	0.000
207	X	317	VAL	0	-0.010	-0.008	18.150	-0.010	-0.010	0.000	0.000	0.000	0.000
208	X	318	ARG	1	0.769	0.879	13.917	-0.268	-0.268	0.000	0.000	0.000	0.000
209	X	319	VAL	0	-0.063	-0.030	15.258	-0.010	-0.010	0.000	0.000	0.000	0.000
210	X	320	HIS	0	-0.016	-0.013	17.682	-0.017	-0.017	0.000	0.000	0.000	0.000
211	X	321	GLY	0	0.039	0.019	20.147	0.014	0.014	0.000	0.000	0.000	0.000
212	X	322	ASP	-1	-0.915	-0.973	20.999	0.027	0.027	0.000	0.000	0.000	0.000
213	X	323	PRO	0	0.019	0.002	22.556	-0.003	-0.003	0.000	0.000	0.000	0.000
214	X	324	ALA	0	0.005	0.018	25.156	-0.003	-0.003	0.000	0.000	0.000	0.000
215	X	325	VAL	0	-0.007	-0.009	28.139	-0.002	-0.002	0.000	0.000	0.000	0.000
216	X	326	TRP	0	0.024	0.020	25.108	0.002	0.002	0.000	0.000	0.000	0.000
217	X	327	TRP	0	-0.006	-0.004	27.661	-0.002	-0.002	0.000	0.000	0.000	0.000
218	X	328	VAL	0	-0.004	-0.008	30.025	-0.002	-0.002	0.000	0.000	0.000	0.000
219	X	329	SER	0	-0.048	-0.033	29.559	-0.004	-0.004	0.000	0.000	0.000	0.000
220	X	330	GLN	0	0.062	0.045	28.501	-0.004	-0.004	0.000	0.000	0.000	0.000
221	X	331	PHE	0	0.009	-0.012	32.356	-0.003	-0.003	0.000	0.000	0.000	0.000
222	X	332	VAL	0	-0.014	-0.004	34.934	-0.002	-0.002	0.000	0.000	0.000	0.000
223	X	333	LYS	1	0.952	0.987	30.497	0.014	0.014	0.000	0.000	0.000	0.000
224	X	334	TYR	0	-0.012	-0.006	35.052	-0.002	-0.002	0.000	0.000	0.000	0.000
225	X	335	LEU	0	-0.031	-0.025	37.525	-0.002	-0.002	0.000	0.000	0.000	0.000
226	X	336	ILE	0	-0.038	0.002	37.138	-0.001	-0.001	0.000	0.000	0.000	0.000
227	X	337	ARG	1	0.858	0.926	38.635	0.000	0.000	0.000	0.000	0.000	0.000
228	X	338	PRO	0	0.024	0.016	40.184	0.002	0.002	0.000	0.000	0.000	0.000
229	X	339	GLN	0	-0.028	-0.022	43.198	-0.001	-0.001	0.000	0.000	0.000	0.000
230	X	340	PRO	0	0.045	0.012	45.472	-0.001	-0.001	0.000	0.000	0.000	0.000
231	X	341	TRP	0	-0.035	-0.023	46.533	-0.002	-0.002	0.000	0.000	0.000	0.000
232	X	342	LEU	0	-0.018	0.000	44.224	-0.001	-0.001	0.000	0.000	0.000	0.000
233	X	343	GLU	-1	-0.888	-0.953	40.963	-0.027	-0.027	0.000	0.000	0.000	0.000
234	X	344	LYS	1	0.891	0.938	43.213	0.026	0.026	0.000	0.000	0.000	0.000
235	X	345	GLU	-1	-0.758	-0.876	45.701	-0.026	-0.026	0.000	0.000	0.000	0.000
236	X	346	ILE	0	0.011	0.010	40.060	-0.001	-0.001	0.000	0.000	0.000	0.000
237	X	347	GLU	-1	-0.919	-0.936	40.801	-0.041	-0.041	0.000	0.000	0.000	0.000
238	X	348	GLU	-1	-0.829	-0.888	42.566	-0.033	-0.033	0.000	0.000	0.000	0.000
239	X	349	ALA	0	0.005	0.009	44.262	-0.001	-0.001	0.000	0.000	0.000	0.000
240	X	350	THR	0	-0.003	-0.021	38.588	-0.002	-0.002	0.000	0.000	0.000	0.000
241	X	351	LYS	1	0.918	0.960	41.650	0.046	0.046	0.000	0.000	0.000	0.000
242	X	352	LYS	1	0.865	0.935	43.524	0.030	0.030	0.000	0.000	0.000	0.000
243	X	353	LEU	0	-0.059	-0.029	43.241	0.000	0.000	0.000	0.000	0.000	0.000
244	X	354	GLY	0	0.018	0.015	42.254	-0.001	-0.001	0.000	0.000	0.000	0.000
245	X	355	PHE	0	-0.047	-0.023	35.018	-0.004	-0.004	0.000	0.000	0.000	0.000
246	X	356	LYS	1	0.911	0.958	35.053	0.083	0.083	0.000	0.000	0.000	0.000
247	X	357	HIS	1	0.832	0.919	29.805	0.079	0.079	0.000	0.000	0.000	0.000
248	X	358	PRO	0	-0.007	-0.011	29.404	-0.002	-0.002	0.000	0.000	0.000	0.000
249	X	359	VAL	0	-0.019	-0.026	31.370	0.004	0.004	0.000	0.000	0.000	0.000
250	X	360	ILE	0	-0.016	0.003	30.711	-0.001	-0.001	0.000	0.000	0.000	0.000
251	X	361	GLY	0	-0.004	0.000	33.544	0.003	0.003	0.000	0.000	0.000	0.000
252	X	362	VAL	0	0.011	0.010	35.358	0.001	0.001	0.000	0.000	0.000	0.000
253	X	363	HIS	0	0.038	0.007	38.113	0.003	0.003	0.000	0.000	0.000	0.000
254	X	364	VAL	0	-0.002	-0.001	40.409	0.001	0.001	0.000	0.000	0.000	0.000
255	X	365	ARG	1	0.865	0.936	43.338	0.011	0.011	0.000	0.000	0.000	0.000
256	X	366	ARG	1	0.919	0.946	45.355	0.022	0.022	0.000	0.000	0.000	0.000
257	X	367	THR	0	-0.187	-0.152	48.706	0.001	0.001	0.000	0.000	0.000	0.000
258	X	368	ASP	-1	-0.795	-0.835	47.658	-0.009	-0.009	0.000	0.000	0.000	0.000
259	X	369	LYS	1	0.849	0.899	49.448	0.016	0.016	0.000	0.000	0.000	0.000
260	X	370	VAL	0	-0.001	0.010	50.367	0.001	0.001	0.000	0.000	0.000	0.000
261	X	371	GLY	0	-0.013	-0.005	50.871	-0.001	-0.001	0.000	0.000	0.000	0.000
262	X	372	THR	0	0.002	-0.018	48.692	0.000	0.000	0.000	0.000	0.000	0.000
263	X	373	GLU	-1	-0.983	-1.004	49.899	-0.008	-0.008	0.000	0.000	0.000	0.000
264	X	374	ALA	0	-0.021	0.015	47.893	-0.001	-0.001	0.000	0.000	0.000	0.000
265	X	375	ALA	0	-0.054	-0.056	44.131	-0.001	-0.001	0.000	0.000	0.000	0.000
266	X	376	PHE	0	0.106	0.061	39.660	0.000	0.000	0.000	0.000	0.000	0.000
267	X	377	HIS	0	-0.089	-0.026	42.251	0.001	0.001	0.000	0.000	0.000	0.000
268	X	378	PRO	0	0.028	0.036	43.877	-0.001	-0.001	0.000	0.000	0.000	0.000
269	X	379	ILE	0	0.027	0.002	42.859	-0.001	-0.001	0.000	0.000	0.000	0.000
270	X	380	GLU	-1	-0.782	-0.886	41.629	-0.032	-0.032	0.000	0.000	0.000	0.000
271	X	381	GLU	-1	-0.788	-0.902	39.120	-0.026	-0.026	0.000	0.000	0.000	0.000
272	X	382	TYR	0	-0.024	-0.010	37.919	-0.001	-0.001	0.000	0.000	0.000	0.000
273	X	383	MET	0	-0.022	-0.020	36.684	-0.004	-0.004	0.000	0.000	0.000	0.000
274	X	384	VAL	0	0.015	0.024	34.790	-0.004	-0.004	0.000	0.000	0.000	0.000
275	X	385	HIS	1	0.949	0.968	31.896	0.035	0.035	0.000	0.000	0.000	0.000
276	X	386	VAL	0	-0.011	0.009	31.742	-0.005	-0.005	0.000	0.000	0.000	0.000
277	X	387	GLU	-1	-0.776	-0.853	32.587	-0.077	-0.077	0.000	0.000	0.000	0.000
278	X	388	GLU	-1	-0.929	-0.953	28.671	-0.065	-0.065	0.000	0.000	0.000	0.000
279	X	389	HIS	0	0.022	0.005	25.372	-0.015	-0.015	0.000	0.000	0.000	0.000
280	X	390	PHE	0	0.034	-0.001	27.823	-0.010	-0.010	0.000	0.000	0.000	0.000
281	X	391	GLN	0	-0.083	-0.057	28.966	-0.011	-0.011	0.000	0.000	0.000	0.000
282	X	392	LEU	0	-0.019	-0.010	21.733	-0.011	-0.011	0.000	0.000	0.000	0.000
283	X	393	LEU	0	-0.033	-0.026	24.188	-0.016	-0.016	0.000	0.000	0.000	0.000
284	X	394	ALA	0	-0.012	-0.004	25.257	-0.012	-0.012	0.000	0.000	0.000	0.000
285	X	395	ARG	1	0.813	0.915	21.941	0.148	0.148	0.000	0.000	0.000	0.000
286	X	396	ARG	1	0.918	0.970	20.128	0.143	0.143	0.000	0.000	0.000	0.000
287	X	397	MET	0	-0.016	0.005	22.304	-0.009	-0.009	0.000	0.000	0.000	0.000
288	X	398	GLN	0	0.001	0.003	25.452	0.002	0.002	0.000	0.000	0.000	0.000
289	X	399	VAL	0	0.010	-0.004	29.072	0.004	0.004	0.000	0.000	0.000	0.000
290	X	400	ASP	-1	-0.835	-0.906	31.477	-0.085	-0.085	0.000	0.000	0.000	0.000
291	X	401	LYS	1	0.860	0.922	34.792	0.066	0.066	0.000	0.000	0.000	0.000
292	X	402	LYS	1	0.845	0.936	34.093	0.072	0.072	0.000	0.000	0.000	0.000
293	X	403	ARG	1	0.861	0.932	35.367	0.079	0.079	0.000	0.000	0.000	0.000
294	X	404	VAL	0	0.018	0.012	35.679	-0.002	-0.002	0.000	0.000	0.000	0.000
295	X	405	TYR	0	-0.044	-0.042	37.509	0.001	0.001	0.000	0.000	0.000	0.000
296	X	406	LEU	0	-0.003	-0.001	39.173	0.001	0.001	0.000	0.000	0.000	0.000
297	X	407	ALA	0	0.012	0.025	41.366	0.001	0.001	0.000	0.000	0.000	0.000
298	X	408	THR	0	-0.004	-0.025	43.086	0.000	0.000	0.000	0.000	0.000	0.000
299	X	409	ASP	-1	-0.870	-0.916	46.095	-0.017	-0.017	0.000	0.000	0.000	0.000
300	X	410	ASP	-1	-0.768	-0.878	49.182	-0.019	-0.019	0.000	0.000	0.000	0.000
301	X	411	PRO	0	0.008	0.001	50.124	-0.002	-0.002	0.000	0.000	0.000	0.000
302	X	412	SER	0	-0.109	-0.066	52.121	-0.001	-0.001	0.000	0.000	0.000	0.000
303	X	413	LEU	0	0.071	0.040	45.319	-0.001	-0.001	0.000	0.000	0.000	0.000
304	X	414	LEU	0	0.032	0.022	45.822	-0.002	-0.002	0.000	0.000	0.000	0.000
305	X	415	LYS	1	0.949	0.963	48.280	0.025	0.025	0.000	0.000	0.000	0.000
306	X	416	GLU	-1	-0.835	-0.907	48.521	-0.029	-0.029	0.000	0.000	0.000	0.000
307	X	417	ALA	0	0.032	0.011	44.323	-0.001	-0.001	0.000	0.000	0.000	0.000
308	X	418	LYS	1	0.872	0.939	45.510	0.039	0.039	0.000	0.000	0.000	0.000
309	X	419	THR	0	-0.078	-0.026	46.966	-0.001	-0.001	0.000	0.000	0.000	0.000
310	X	420	LYS	1	0.782	0.852	45.556	0.028	0.028	0.000	0.000	0.000	0.000
311	X	421	TYR	0	0.025	0.023	40.643	-0.001	-0.001	0.000	0.000	0.000	0.000
312	X	422	PRO	0	0.052	0.040	43.224	-0.002	-0.002	0.000	0.000	0.000	0.000
313	X	423	ASN	0	-0.010	-0.026	39.647	0.000	0.000	0.000	0.000	0.000	0.000
314	X	424	TYR	0	-0.041	-0.035	35.547	-0.005	-0.005	0.000	0.000	0.000	0.000
315	X	425	GLU	-1	-0.905	-0.930	39.843	-0.058	-0.058	0.000	0.000	0.000	0.000
316	X	426	PHE	0	0.004	-0.008	40.419	-0.001	-0.001	0.000	0.000	0.000	0.000
317	X	427	ILE	0	-0.022	-0.009	39.417	0.001	0.001	0.000	0.000	0.000	0.000
318	X	428	SER	0	0.020	-0.016	42.630	0.000	0.000	0.000	0.000	0.000	0.000
319	X	429	ASP	-1	-0.759	-0.853	44.973	-0.027	-0.027	0.000	0.000	0.000	0.000
320	X	430	ASN	0	-0.046	-0.013	46.690	0.002	0.002	0.000	0.000	0.000	0.000
321	X	431	SER	0	-0.074	-0.060	49.223	0.002	0.002	0.000	0.000	0.000	0.000
322	X	432	ILE	0	0.054	0.031	51.425	0.001	0.001	0.000	0.000	0.000	0.000
323	X	433	SER	0	-0.050	-0.038	53.765	0.002	0.002	0.000	0.000	0.000	0.000
324	X	434	TRP	0	-0.039	-0.026	47.103	-0.002	-0.002	0.000	0.000	0.000	0.000
325	X	435	SER	0	-0.071	-0.050	50.272	0.000	0.000	0.000	0.000	0.000	0.000
326	X	436	ALA	0	0.011	0.007	52.364	0.000	0.000	0.000	0.000	0.000	0.000
327	X	437	GLY	0	0.022	0.000	54.894	0.001	0.001	0.000	0.000	0.000	0.000
328	X	438	LEU	0	-0.039	-0.030	56.033	0.001	0.001	0.000	0.000	0.000	0.000
329	X	439	HIS	0	0.008	-0.026	51.764	0.002	0.002	0.000	0.000	0.000	0.000
330	X	440	ASN	0	-0.049	-0.019	54.773	0.000	0.000	0.000	0.000	0.000	0.000
331	X	441	ARG	1	0.945	0.978	56.377	0.013	0.013	0.000	0.000	0.000	0.000
332	X	442	TYR	0	-0.031	-0.001	52.750	0.001	0.001	0.000	0.000	0.000	0.000
333	X	443	THR	0	-0.028	-0.037	50.736	0.001	0.001	0.000	0.000	0.000	0.000
334	X	444	GLU	-1	-0.918	-0.941	54.150	-0.011	-0.011	0.000	0.000	0.000	0.000
335	X	445	ASN	0	0.037	0.015	52.620	0.000	0.000	0.000	0.000	0.000	0.000
336	X	446	SER	0	-0.020	-0.013	52.176	-0.001	-0.001	0.000	0.000	0.000	0.000
337	X	447	LEU	0	-0.031	-0.024	47.481	-0.001	-0.001	0.000	0.000	0.000	0.000
338	X	448	ARG	1	0.857	0.948	47.923	0.020	0.020	0.000	0.000	0.000	0.000
339	X	449	GLY	0	0.057	0.026	47.048	-0.001	-0.001	0.000	0.000	0.000	0.000
340	X	450	VAL	0	-0.011	-0.003	44.744	-0.001	-0.001	0.000	0.000	0.000	0.000
341	X	451	ILE	0	-0.004	0.001	43.061	0.000	0.000	0.000	0.000	0.000	0.000
342	X	452	LEU	0	-0.004	0.003	42.008	-0.002	-0.002	0.000	0.000	0.000	0.000
343	X	453	ASP	-1	-0.801	-0.893	41.304	-0.030	-0.030	0.000	0.000	0.000	0.000
344	X	454	ILE	0	-0.063	-0.031	38.392	-0.002	-0.002	0.000	0.000	0.000	0.000
345	X	455	HIS	0	0.012	0.024	37.629	-0.002	-0.002	0.000	0.000	0.000	0.000
346	X	456	PHE	0	0.003	-0.007	36.537	-0.002	-0.002	0.000	0.000	0.000	0.000
347	X	457	LEU	0	-0.023	-0.012	35.958	-0.004	-0.004	0.000	0.000	0.000	0.000
348	X	458	SER	0	-0.084	-0.046	33.306	-0.003	-0.003	0.000	0.000	0.000	0.000
349	X	459	GLN	0	-0.024	-0.023	31.919	-0.006	-0.006	0.000	0.000	0.000	0.000
350	X	460	ALA	0	-0.068	-0.018	31.685	-0.006	-0.006	0.000	0.000	0.000	0.000
351	X	461	ASP	-1	-0.806	-0.887	27.514	-0.090	-0.090	0.000	0.000	0.000	0.000
352	X	462	PHE	0	-0.001	0.000	27.086	-0.002	-0.002	0.000	0.000	0.000	0.000
353	X	463	LEU	0	0.018	0.006	29.566	0.002	0.002	0.000	0.000	0.000	0.000
354	X	464	VAL	0	-0.016	-0.004	32.307	0.002	0.002	0.000	0.000	0.000	0.000
355	X	465	CYS	0	-0.040	-0.011	34.685	0.000	0.000	0.000	0.000	0.000	0.000
356	X	466	THR	0	0.048	0.020	37.105	-0.001	-0.001	0.000	0.000	0.000	0.000
357	X	467	PHE	0	0.046	0.016	31.368	0.001	0.001	0.000	0.000	0.000	0.000
358	X	468	SER	0	-0.056	-0.014	37.298	0.002	0.002	0.000	0.000	0.000	0.000
359	X	469	SER	0	-0.073	-0.033	40.132	0.002	0.002	0.000	0.000	0.000	0.000
360	X	470	GLN	0	0.005	-0.028	39.893	-0.001	-0.001	0.000	0.000	0.000	0.000
361	X	471	VAL	0	0.018	0.007	39.882	0.001	0.001	0.000	0.000	0.000	0.000
362	X	473	ARG	1	0.925	0.961	35.291	0.000	0.000	0.000	0.000	0.000	0.000
363	X	474	VAL	0	-0.046	-0.002	35.159	0.001	0.001	0.000	0.000	0.000	0.000
364	X	475	ALA	0	0.005	-0.010	35.336	0.000	0.000	0.000	0.000	0.000	0.000
365	X	476	TYR	0	-0.001	-0.016	27.270	0.000	0.000	0.000	0.000	0.000	0.000
366	X	477	GLU	-1	-0.732	-0.837	30.736	-0.001	-0.001	0.000	0.000	0.000	0.000
367	X	478	ILE	0	-0.004	-0.013	31.278	0.001	0.001	0.000	0.000	0.000	0.000
368	X	479	MET	0	0.053	0.053	27.793	-0.002	-0.002	0.000	0.000	0.000	0.000
369	X	480	GLN	0	-0.051	-0.023	25.961	-0.004	-0.004	0.000	0.000	0.000	0.000
370	X	481	THR	0	-0.109	-0.064	26.706	0.003	0.003	0.000	0.000	0.000	0.000
371	X	482	LEU	0	-0.111	-0.059	28.120	-0.001	-0.001	0.000	0.000	0.000	0.000
372	X	483	HIS	0	-0.006	0.006	23.143	-0.016	-0.016	0.000	0.000	0.000	0.000
373	X	484	PRO	0	-0.012	-0.007	19.237	0.012	0.012	0.000	0.000	0.000	0.000
374	X	485	ASP	-1	-0.792	-0.889	19.228	-0.001	-0.001	0.000	0.000	0.000	0.000
375	X	486	ALA	0	0.001	0.026	21.274	-0.011	-0.011	0.000	0.000	0.000	0.000
376	X	487	SER	0	0.027	0.013	21.955	0.001	0.001	0.000	0.000	0.000	0.000
377	X	488	ALA	0	0.003	0.002	22.256	0.002	0.002	0.000	0.000	0.000	0.000
378	X	489	ASN	0	-0.055	-0.044	23.666	-0.006	-0.006	0.000	0.000	0.000	0.000
379	X	490	PHE	0	-0.037	-0.026	26.182	0.000	0.000	0.000	0.000	0.000	0.000
380	X	491	HIS	0	0.011	0.008	28.910	-0.003	-0.003	0.000	0.000	0.000	0.000
381	X	492	SER	0	-0.015	-0.010	31.468	-0.001	-0.001	0.000	0.000	0.000	0.000
382	X	493	LEU	0	-0.022	-0.017	34.359	0.000	0.000	0.000	0.000	0.000	0.000
383	X	494	ASP	-1	-0.732	-0.831	37.011	-0.010	-0.010	0.000	0.000	0.000	0.000
384	X	495	ASP	-1	-0.886	-0.938	36.019	0.000	0.000	0.000	0.000	0.000	0.000
385	X	496	ILE	0	0.022	0.012	31.364	-0.004	-0.004	0.000	0.000	0.000	0.000
386	X	497	TYR	0	-0.019	-0.052	30.924	0.001	0.001	0.000	0.000	0.000	0.000
387	X	498	TYR	0	-0.057	-0.023	32.830	0.004	0.004	0.000	0.000	0.000	0.000
388	X	499	PHE	0	0.014	0.001	35.310	-0.003	-0.003	0.000	0.000	0.000	0.000
389	X	500	GLY	0	-0.016	-0.022	37.320	0.002	0.002	0.000	0.000	0.000	0.000
390	X	501	GLY	0	0.028	0.005	41.088	0.000	0.000	0.000	0.000	0.000	0.000
391	X	502	GLN	0	0.062	0.053	35.050	0.001	0.001	0.000	0.000	0.000	0.000
392	X	503	ASN	0	-0.010	-0.008	36.455	-0.003	-0.003	0.000	0.000	0.000	0.000
393	X	504	ALA	0	-0.040	-0.026	36.569	-0.001	-0.001	0.000	0.000	0.000	0.000
394	X	505	HIS	0	0.031	0.004	29.135	0.001	0.001	0.000	0.000	0.000	0.000
395	X	506	ASN	0	-0.032	-0.011	32.014	-0.005	-0.005	0.000	0.000	0.000	0.000
396	X	507	GLN	0	0.060	0.020	28.280	0.002	0.002	0.000	0.000	0.000	0.000
397	X	508	ILE	0	-0.026	-0.018	26.252	0.002	0.002	0.000	0.000	0.000	0.000
398	X	509	ALA	0	0.051	0.018	26.636	-0.002	-0.002	0.000	0.000	0.000	0.000
399	X	510	ILE	0	-0.053	-0.026	21.839	0.009	0.009	0.000	0.000	0.000	0.000
400	X	511	TYR	0	-0.007	-0.016	19.924	0.009	0.009	0.000	0.000	0.000	0.000
401	X	512	ALA	0	0.061	0.042	26.319	-0.003	-0.003	0.000	0.000	0.000	0.000
402	X	513	HIS	0	-0.048	-0.018	29.940	-0.003	-0.003	0.000	0.000	0.000	0.000
403	X	514	GLN	0	0.032	0.012	32.412	0.002	0.002	0.000	0.000	0.000	0.000
404	X	515	PRO	0	-0.042	-0.024	35.640	-0.002	-0.002	0.000	0.000	0.000	0.000
405	X	516	ARG	1	0.939	0.977	34.299	-0.005	-0.005	0.000	0.000	0.000	0.000
406	X	517	THR	0	-0.017	-0.022	39.359	-0.001	-0.001	0.000	0.000	0.000	0.000
407	X	518	ALA	0	-0.012	-0.016	41.219	0.002	0.002	0.000	0.000	0.000	0.000
408	X	519	ASP	-1	-0.889	-0.926	41.314	0.007	0.007	0.000	0.000	0.000	0.000
409	X	520	GLU	-1	-0.730	-0.839	36.747	0.010	0.010	0.000	0.000	0.000	0.000
410	X	521	ILE	0	-0.094	-0.050	35.399	0.002	0.002	0.000	0.000	0.000	0.000
411	X	522	PRO	0	0.008	0.001	35.804	0.000	0.000	0.000	0.000	0.000	0.000
412	X	523	MET	0	-0.066	-0.032	29.270	0.000	0.000	0.000	0.000	0.000	0.000
413	X	524	GLU	-1	-0.877	-0.937	31.431	0.050	0.050	0.000	0.000	0.000	0.000
414	X	525	PRO	0	-0.006	-0.006	26.380	0.000	0.000	0.000	0.000	0.000	0.000
415	X	526	GLY	0	-0.027	-0.010	28.068	0.002	0.002	0.000	0.000	0.000	0.000
416	X	527	ASP	-1	-0.786	-0.882	29.307	0.049	0.049	0.000	0.000	0.000	0.000
417	X	528	ILE	0	0.020	0.010	30.872	0.000	0.000	0.000	0.000	0.000	0.000
418	X	529	ILE	0	-0.018	-0.015	31.525	-0.003	-0.003	0.000	0.000	0.000	0.000
419	X	530	GLY	0	-0.048	-0.017	32.776	0.001	0.001	0.000	0.000	0.000	0.000
420	X	531	VAL	0	-0.006	0.014	31.317	-0.002	-0.002	0.000	0.000	0.000	0.000
421	X	532	ALA	0	-0.052	-0.039	34.388	-0.001	-0.001	0.000	0.000	0.000	0.000
422	X	533	GLY	0	0.028	0.009	34.888	-0.002	-0.002	0.000	0.000	0.000	0.000
423	X	534	ASN	0	-0.018	-0.007	28.887	0.000	0.000	0.000	0.000	0.000	0.000
424	X	535	HIS	0	0.046	0.008	33.165	-0.001	-0.001	0.000	0.000	0.000	0.000
425	X	536	TRP	0	-0.056	-0.031	29.069	-0.004	-0.004	0.000	0.000	0.000	0.000
426	X	537	ASP	-1	-0.782	-0.883	32.518	-0.013	-0.013	0.000	0.000	0.000	0.000
427	X	538	GLY	0	-0.046	-0.016	29.498	0.000	0.000	0.000	0.000	0.000	0.000
428	X	539	TYR	0	-0.112	-0.065	30.472	0.005	0.005	0.000	0.000	0.000	0.000
429	X	540	SER	0	0.011	0.001	30.785	-0.002	-0.002	0.000	0.000	0.000	0.000
430	X	541	LYS	1	0.962	0.998	33.243	-0.008	-0.008	0.000	0.000	0.000	0.000
431	X	542	GLY	0	0.048	0.009	35.783	0.000	0.000	0.000	0.000	0.000	0.000
432	X	543	VAL	0	-0.062	-0.032	36.814	-0.001	-0.001	0.000	0.000	0.000	0.000
433	X	544	ASN	0	0.004	-0.023	35.477	0.005	0.005	0.000	0.000	0.000	0.000
434	X	545	ARG	1	0.890	0.931	36.031	-0.037	-0.037	0.000	0.000	0.000	0.000
435	X	546	LYS	1	0.832	0.922	35.066	-0.050	-0.050	0.000	0.000	0.000	0.000
436	X	547	LEU	0	-0.016	-0.022	38.284	-0.001	-0.001	0.000	0.000	0.000	0.000
437	X	548	GLY	0	-0.014	0.019	40.897	-0.002	-0.002	0.000	0.000	0.000	0.000
438	X	549	ARG	1	0.924	0.971	40.944	-0.023	-0.023	0.000	0.000	0.000	0.000
439	X	550	THR	0	-0.012	-0.019	40.108	0.002	0.002	0.000	0.000	0.000	0.000
440	X	551	GLY	0	-0.002	-0.001	39.112	-0.001	-0.001	0.000	0.000	0.000	0.000
441	X	552	LEU	0	0.024	0.015	36.502	0.002	0.002	0.000	0.000	0.000	0.000
442	X	553	TYR	0	0.001	-0.008	30.371	0.002	0.002	0.000	0.000	0.000	0.000
443	X	554	PRO	0	0.046	0.019	28.996	-0.002	-0.002	0.000	0.000	0.000	0.000
444	X	555	SER	0	0.035	0.008	27.836	0.006	0.006	0.000	0.000	0.000	0.000
445	X	556	TYR	0	0.022	0.004	23.436	0.003	0.003	0.000	0.000	0.000	0.000
446	X	557	LYS	1	0.768	0.894	23.975	-0.019	-0.019	0.000	0.000	0.000	0.000
447	X	558	VAL	0	0.015	0.026	25.778	0.008	0.008	0.000	0.000	0.000	0.000
448	X	559	ARG	1	0.933	0.971	21.202	-0.096	-0.096	0.000	0.000	0.000	0.000
449	X	560	GLU	-1	-0.765	-0.865	23.684	0.036	0.036	0.000	0.000	0.000	0.000
450	X	561	LYS	1	0.779	0.888	24.215	-0.056	-0.056	0.000	0.000	0.000	0.000
451	X	562	ILE	0	0.037	0.012	23.277	-0.005	-0.005	0.000	0.000	0.000	0.000
452	X	563	GLU	-1	-0.799	-0.882	26.414	0.068	0.068	0.000	0.000	0.000	0.000
453	X	564	THR	0	-0.018	-0.018	26.815	-0.002	-0.002	0.000	0.000	0.000	0.000
454	X	565	VAL	0	0.010	0.006	30.059	-0.002	-0.002	0.000	0.000	0.000	0.000
455	X	566	LYS	1	0.824	0.907	32.489	-0.087	-0.087	0.000	0.000	0.000	0.000
456	X	567	TYR	0	0.013	-0.004	33.275	-0.004	-0.004	0.000	0.000	0.000	0.000
457	X	568	PRO	0	-0.008	0.022	34.916	0.005	0.005	0.000	0.000	0.000	0.000
458	X	569	THR	0	-0.027	-0.036	31.539	-0.001	-0.001	0.000	0.000	0.000	0.000
459	X	570	TYR	0	-0.036	-0.050	33.613	-0.002	-0.002	0.000	0.000	0.000	0.000
460	X	571	PRO	0	-0.023	0.017	34.245	-0.001	-0.001	0.000	0.000	0.000	0.000
461	X	572	GLU	-1	-0.876	-0.938	34.021	0.036	0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:108:LEU)