FMO DATABASE

FMODB ID: YVM82

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	OptAll
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	-9025965.684488
FMO2-HF: Nuclear repulsion	8838510.82767
FMO2-HF: Total energy	-187454.856818
FMO2-MP2: Total energy	-188005.179348

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.
-4.761	0.824	0.753	-2.321	-4.015	-0.001

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 : 0.015 / q_NPA : 0.009

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	0.815	0.883	3.725	0.028	2.279	-0.007	-1.210	-1.034	0.006
4	X	111	ASP	-1	-0.795	-0.908	6.118	-0.717	-0.717	0.000	0.000	0.000	0.000
5	X	112	HIS	0	0.066	0.051	2.840	-0.474	0.663	0.310	-0.351	-1.096	-0.003
6	X	113	GLU	-1	-0.788	-0.882	2.761	-1.131	0.449	0.431	-0.457	-1.553	-0.002
7	X	114	ILE	0	-0.082	-0.033	5.316	0.263	0.316	-0.001	-0.001	-0.050	0.000
8	X	115	LEU	0	-0.017	-0.006	8.679	0.149	0.149	0.000	0.000	0.000	0.000
9	X	116	ARG	1	0.802	0.871	5.173	-0.072	-0.072	0.000	0.000	0.000	0.000
10	X	117	ARG	1	0.947	0.971	6.065	0.379	0.379	0.000	0.000	0.000	0.000
11	X	118	ARG	1	0.839	0.924	10.281	0.346	0.346	0.000	0.000	0.000	0.000
12	X	119	ILE	0	0.012	0.008	10.559	0.032	0.032	0.000	0.000	0.000	0.000
13	X	120	GLU	-1	-0.884	-0.926	10.370	0.150	0.150	0.000	0.000	0.000	0.000
14	X	121	ASN	0	-0.013	-0.015	13.403	0.024	0.024	0.000	0.000	0.000	0.000
15	X	122	GLY	0	0.039	0.021	15.770	0.005	0.005	0.000	0.000	0.000	0.000
16	X	123	ALA	0	0.042	0.014	16.807	0.006	0.006	0.000	0.000	0.000	0.000
17	X	124	LYS	1	0.802	0.896	16.907	0.021	0.021	0.000	0.000	0.000	0.000
18	X	125	GLU	-1	-0.813	-0.908	19.929	-0.031	-0.031	0.000	0.000	0.000	0.000
19	X	126	LEU	0	0.004	0.019	21.371	0.001	0.001	0.000	0.000	0.000	0.000
20	X	127	TRP	0	-0.005	0.001	22.458	0.005	0.005	0.000	0.000	0.000	0.000
21	X	128	PHE	0	-0.014	-0.023	21.978	0.004	0.004	0.000	0.000	0.000	0.000
22	X	129	PHE	0	0.022	0.012	25.852	0.001	0.001	0.000	0.000	0.000	0.000
23	X	130	LEU	0	0.005	-0.001	25.416	0.002	0.002	0.000	0.000	0.000	0.000
24	X	131	GLN	0	-0.054	-0.036	27.873	0.001	0.001	0.000	0.000	0.000	0.000
25	X	132	SER	0	-0.053	-0.039	30.139	0.001	0.001	0.000	0.000	0.000	0.000
26	X	133	GLU	-1	-0.753	-0.836	31.510	-0.016	-0.016	0.000	0.000	0.000	0.000
27	X	134	LEU	0	0.047	0.029	32.493	0.001	0.001	0.000	0.000	0.000	0.000
28	X	135	LYS	1	0.902	0.946	34.450	-0.006	-0.006	0.000	0.000	0.000	0.000
29	X	136	LYS	1	0.840	0.904	34.656	0.016	0.016	0.000	0.000	0.000	0.000
30	X	137	LEU	0	0.067	0.028	35.648	0.001	0.001	0.000	0.000	0.000	0.000
31	X	138	LYS	1	0.862	0.934	38.085	-0.013	-0.013	0.000	0.000	0.000	0.000
32	X	139	ASN	0	-0.122	-0.055	40.483	0.003	0.003	0.000	0.000	0.000	0.000
33	X	140	LEU	0	0.015	0.024	40.736	-0.002	-0.002	0.000	0.000	0.000	0.000
34	X	141	GLU	-1	-0.848	-0.933	44.347	0.002	0.002	0.000	0.000	0.000	0.000
35	X	142	GLY	0	0.014	0.008	47.101	-0.002	-0.002	0.000	0.000	0.000	0.000
36	X	143	ASN	0	-0.035	-0.013	46.328	-0.002	-0.002	0.000	0.000	0.000	0.000
37	X	144	GLU	-1	-0.798	-0.892	44.819	-0.015	-0.015	0.000	0.000	0.000	0.000
38	X	145	LEU	0	-0.047	-0.019	41.345	-0.001	-0.001	0.000	0.000	0.000	0.000
39	X	146	GLN	0	-0.037	-0.021	41.446	0.001	0.001	0.000	0.000	0.000	0.000
40	X	147	ARG	1	0.855	0.924	40.960	0.014	0.014	0.000	0.000	0.000	0.000
41	X	148	HIS	0	0.023	0.013	35.759	0.001	0.001	0.000	0.000	0.000	0.000
42	X	149	ALA	0	-0.004	-0.006	37.053	-0.001	-0.001	0.000	0.000	0.000	0.000
43	X	150	ASP	-1	-0.921	-0.967	36.216	-0.013	-0.013	0.000	0.000	0.000	0.000
44	X	151	GLU	-1	-0.948	-0.987	36.095	-0.025	-0.025	0.000	0.000	0.000	0.000
45	X	152	PHE	0	0.000	-0.003	30.193	-0.002	-0.002	0.000	0.000	0.000	0.000
46	X	153	LEU	0	-0.006	-0.008	31.578	-0.001	-0.001	0.000	0.000	0.000	0.000
47	X	154	LEU	0	-0.026	-0.006	31.354	-0.003	-0.003	0.000	0.000	0.000	0.000
48	X	155	ASP	-1	-0.895	-0.946	29.619	-0.045	-0.045	0.000	0.000	0.000	0.000
49	X	156	LEU	0	-0.053	-0.032	27.115	-0.005	-0.005	0.000	0.000	0.000	0.000
50	X	157	GLY	0	0.012	0.018	26.334	-0.001	-0.001	0.000	0.000	0.000	0.000
51	X	158	HIS	0	0.013	0.001	26.284	-0.009	-0.009	0.000	0.000	0.000	0.000
52	X	159	HIS	0	-0.011	0.008	21.008	-0.015	-0.015	0.000	0.000	0.000	0.000
53	X	160	GLU	-1	-0.862	-0.936	21.894	-0.033	-0.033	0.000	0.000	0.000	0.000
54	X	161	ARG	1	0.956	0.986	20.981	0.042	0.042	0.000	0.000	0.000	0.000
55	X	162	SER	0	-0.128	-0.067	19.873	-0.016	-0.016	0.000	0.000	0.000	0.000
56	X	163	ILE	0	0.052	0.023	16.105	-0.018	-0.018	0.000	0.000	0.000	0.000
57	X	164	MET	0	0.010	0.009	16.298	-0.005	-0.005	0.000	0.000	0.000	0.000
58	X	165	THR	0	-0.052	-0.036	17.696	-0.004	-0.004	0.000	0.000	0.000	0.000
59	X	166	ASP	-1	-0.817	-0.914	13.427	-0.242	-0.242	0.000	0.000	0.000	0.000
60	X	167	LEU	0	0.002	-0.005	12.475	-0.031	-0.031	0.000	0.000	0.000	0.000
61	X	168	TYR	0	-0.012	0.006	13.313	-0.006	-0.006	0.000	0.000	0.000	0.000
62	X	169	TYR	0	0.026	0.012	13.399	-0.012	-0.012	0.000	0.000	0.000	0.000
63	X	170	LEU	0	0.016	0.010	6.505	-0.073	-0.073	0.000	0.000	0.000	0.000
64	X	171	SER	0	-0.064	-0.034	9.458	-0.022	-0.022	0.000	0.000	0.000	0.000
65	X	172	GLN	0	-0.024	-0.014	11.743	0.041	0.041	0.000	0.000	0.000	0.000
66	X	173	THR	0	-0.038	-0.035	7.675	-0.053	-0.053	0.000	0.000	0.000	0.000
67	X	174	ASP	-1	-0.850	-0.912	3.561	-3.433	-2.869	0.020	-0.302	-0.282	-0.002
68	X	175	GLY	0	0.014	0.010	7.138	0.140	0.140	0.000	0.000	0.000	0.000
69	X	176	ALA	0	-0.021	-0.008	8.781	0.133	0.133	0.000	0.000	0.000	0.000
70	X	177	GLY	0	0.030	0.015	10.726	0.080	0.080	0.000	0.000	0.000	0.000
71	X	178	ASP	-1	-0.868	-0.935	13.915	-0.250	-0.250	0.000	0.000	0.000	0.000
72	X	179	TRP	0	-0.037	-0.019	12.646	0.054	0.054	0.000	0.000	0.000	0.000
73	X	180	ARG	1	0.886	0.933	12.940	0.049	0.049	0.000	0.000	0.000	0.000
74	X	181	GLU	-1	-0.924	-0.955	15.944	-0.072	-0.072	0.000	0.000	0.000	0.000
75	X	182	LYS	1	0.828	0.911	17.668	-0.033	-0.033	0.000	0.000	0.000	0.000
76	X	183	GLU	-1	-0.823	-0.892	17.221	0.137	0.137	0.000	0.000	0.000	0.000
77	X	184	ALA	0	0.044	0.024	19.294	0.008	0.008	0.000	0.000	0.000	0.000
78	X	185	LYS	1	0.818	0.899	21.586	0.022	0.022	0.000	0.000	0.000	0.000
79	X	186	ASP	-1	-0.854	-0.911	21.955	0.071	0.071	0.000	0.000	0.000	0.000
80	X	187	LEU	0	0.038	0.010	20.768	0.003	0.003	0.000	0.000	0.000	0.000
81	X	188	THR	0	-0.016	-0.014	24.649	0.000	0.000	0.000	0.000	0.000	0.000
82	X	189	GLU	-1	-0.822	-0.903	27.101	-0.007	-0.007	0.000	0.000	0.000	0.000
83	X	190	LEU	0	-0.042	-0.003	26.822	-0.001	-0.001	0.000	0.000	0.000	0.000
84	X	191	VAL	0	0.007	0.003	28.432	-0.001	-0.001	0.000	0.000	0.000	0.000
85	X	192	GLN	0	-0.008	-0.036	30.800	-0.005	-0.005	0.000	0.000	0.000	0.000
86	X	193	ARG	1	0.832	0.929	28.744	-0.038	-0.038	0.000	0.000	0.000	0.000
87	X	194	ARG	1	0.839	0.916	29.747	-0.072	-0.072	0.000	0.000	0.000	0.000
88	X	195	ILE	0	0.007	0.010	34.267	-0.001	-0.001	0.000	0.000	0.000	0.000
89	X	196	THR	0	-0.035	-0.034	36.641	-0.003	-0.003	0.000	0.000	0.000	0.000
90	X	197	TYR	0	-0.040	-0.025	37.934	-0.002	-0.002	0.000	0.000	0.000	0.000
91	X	198	LEU	0	-0.015	0.010	39.145	-0.001	-0.001	0.000	0.000	0.000	0.000
92	X	199	GLN	0	-0.008	-0.008	40.900	0.001	0.001	0.000	0.000	0.000	0.000
93	X	200	ASN	0	-0.038	0.004	41.875	-0.004	-0.004	0.000	0.000	0.000	0.000
94	X	201	PRO	0	0.034	0.025	44.648	0.000	0.000	0.000	0.000	0.000	0.000
95	X	202	LYS	1	0.925	0.958	46.747	-0.014	-0.014	0.000	0.000	0.000	0.000
96	X	203	ASP	-1	-0.872	-0.943	49.189	0.015	0.015	0.000	0.000	0.000	0.000
97	X	204	CYS	0	-0.045	-0.016	48.109	0.002	0.002	0.000	0.000	0.000	0.000
98	X	205	SER	0	0.059	0.025	52.078	0.000	0.000	0.000	0.000	0.000	0.000
99	X	206	LYS	1	0.921	0.971	52.666	-0.020	-0.020	0.000	0.000	0.000	0.000
100	X	207	ALA	0	-0.015	0.009	48.791	0.002	0.002	0.000	0.000	0.000	0.000
101	X	208	LYS	1	0.907	0.964	47.370	-0.029	-0.029	0.000	0.000	0.000	0.000
102	X	209	LYS	1	0.822	0.906	47.594	-0.017	-0.017	0.000	0.000	0.000	0.000
103	X	210	LEU	0	0.004	0.000	44.730	0.001	0.001	0.000	0.000	0.000	0.000
104	X	211	VAL	0	0.025	0.018	47.871	-0.001	-0.001	0.000	0.000	0.000	0.000
105	X	212	CYS	0	-0.046	-0.019	40.982	0.003	0.003	0.000	0.000	0.000	0.000
106	X	213	ASN	0	0.009	0.015	49.176	-0.002	-0.002	0.000	0.000	0.000	0.000
107	X	214	ILE	0	0.059	0.032	47.328	0.001	0.001	0.000	0.000	0.000	0.000
108	X	215	ASN	0	-0.045	-0.019	49.894	0.001	0.001	0.000	0.000	0.000	0.000
109	X	216	LYS	1	0.829	0.900	46.959	-0.021	-0.021	0.000	0.000	0.000	0.000
110	X	217	GLY	0	0.033	0.020	51.657	-0.001	-0.001	0.000	0.000	0.000	0.000
111	X	218	CYS	0	-0.117	-0.056	42.274	0.003	0.003	0.000	0.000	0.000	0.000
112	X	219	GLY	0	0.068	0.036	48.483	-0.001	-0.001	0.000	0.000	0.000	0.000
113	X	220	TYR	0	0.057	0.031	42.282	0.002	0.002	0.000	0.000	0.000	0.000
114	X	221	GLY	0	0.066	0.033	42.445	0.001	0.001	0.000	0.000	0.000	0.000
115	X	223	GLN	0	0.011	-0.004	44.619	0.001	0.001	0.000	0.000	0.000	0.000
116	X	224	LEU	0	0.058	0.036	39.623	0.001	0.001	0.000	0.000	0.000	0.000
117	X	225	HIS	1	0.807	0.873	36.784	-0.018	-0.018	0.000	0.000	0.000	0.000
118	X	226	HIS	0	-0.021	-0.014	41.157	0.004	0.004	0.000	0.000	0.000	0.000
119	X	227	VAL	0	0.063	0.016	42.932	0.002	0.002	0.000	0.000	0.000	0.000
120	X	228	VAL	0	0.010	0.003	36.853	0.001	0.001	0.000	0.000	0.000	0.000
121	X	229	TYR	0	-0.040	-0.039	39.361	0.004	0.004	0.000	0.000	0.000	0.000
122	X	231	PHE	0	0.010	0.012	39.169	0.001	0.001	0.000	0.000	0.000	0.000
123	X	232	MET	0	-0.007	0.026	33.891	0.003	0.003	0.000	0.000	0.000	0.000
124	X	233	ILE	0	0.032	0.008	38.172	0.004	0.004	0.000	0.000	0.000	0.000
125	X	234	ALA	0	-0.031	0.003	41.023	0.001	0.001	0.000	0.000	0.000	0.000
126	X	235	TYR	0	0.034	0.001	33.243	0.001	0.001	0.000	0.000	0.000	0.000
127	X	236	GLY	0	-0.007	-0.012	37.925	0.003	0.003	0.000	0.000	0.000	0.000
128	X	237	THR	0	-0.064	-0.041	38.875	0.001	0.001	0.000	0.000	0.000	0.000
129	X	238	GLN	0	-0.062	-0.022	40.624	0.001	0.001	0.000	0.000	0.000	0.000
130	X	239	ARG	1	0.758	0.884	42.204	-0.033	-0.033	0.000	0.000	0.000	0.000
131	X	240	THR	0	0.012	-0.003	43.633	0.000	0.000	0.000	0.000	0.000	0.000
132	X	241	LEU	0	-0.019	-0.015	42.427	0.000	0.000	0.000	0.000	0.000	0.000
133	X	242	ILE	0	-0.019	-0.011	45.360	-0.002	-0.002	0.000	0.000	0.000	0.000
134	X	243	LEU	0	0.009	-0.005	46.020	0.001	0.001	0.000	0.000	0.000	0.000
135	X	244	GLU	-1	-0.836	-0.898	48.824	0.011	0.011	0.000	0.000	0.000	0.000
136	X	245	SER	0	-0.024	-0.055	50.636	0.000	0.000	0.000	0.000	0.000	0.000
137	X	246	GLN	0	0.062	0.029	52.568	-0.001	-0.001	0.000	0.000	0.000	0.000
138	X	247	ASN	0	-0.006	-0.007	56.310	0.000	0.000	0.000	0.000	0.000	0.000
139	X	248	TRP	0	-0.009	-0.006	47.604	0.000	0.000	0.000	0.000	0.000	0.000
140	X	249	ARG	1	0.876	0.919	51.868	-0.008	-0.008	0.000	0.000	0.000	0.000
141	X	250	TYR	0	0.021	0.012	49.779	0.000	0.000	0.000	0.000	0.000	0.000
142	X	251	ALA	0	0.056	0.027	51.703	-0.001	-0.001	0.000	0.000	0.000	0.000
143	X	252	THR	0	-0.047	-0.005	53.569	0.001	0.001	0.000	0.000	0.000	0.000
144	X	253	GLY	0	0.052	0.016	56.309	-0.001	-0.001	0.000	0.000	0.000	0.000
145	X	254	GLY	0	0.016	0.022	53.374	0.001	0.001	0.000	0.000	0.000	0.000
146	X	255	TRP	0	-0.015	-0.001	42.878	-0.001	-0.001	0.000	0.000	0.000	0.000
147	X	256	GLU	-1	-0.767	-0.899	48.492	0.006	0.006	0.000	0.000	0.000	0.000
148	X	257	THR	0	-0.066	-0.014	49.558	-0.001	-0.001	0.000	0.000	0.000	0.000
149	X	258	VAL	0	-0.049	-0.025	46.374	-0.002	-0.002	0.000	0.000	0.000	0.000
150	X	259	PHE	0	0.015	0.000	42.177	-0.002	-0.002	0.000	0.000	0.000	0.000
151	X	260	ARG	1	0.831	0.893	42.640	0.003	0.003	0.000	0.000	0.000	0.000
152	X	261	PRO	0	0.007	0.013	44.806	0.001	0.001	0.000	0.000	0.000	0.000
153	X	262	VAL	0	-0.012	-0.007	43.742	0.000	0.000	0.000	0.000	0.000	0.000
154	X	263	SER	0	-0.001	-0.014	44.020	0.002	0.002	0.000	0.000	0.000	0.000
155	X	264	GLU	-1	-0.795	-0.866	43.852	0.001	0.001	0.000	0.000	0.000	0.000
156	X	265	THR	0	-0.068	-0.038	46.704	-0.001	-0.001	0.000	0.000	0.000	0.000
157	X	267	THR	0	0.061	0.031	49.074	0.001	0.001	0.000	0.000	0.000	0.000
158	X	268	ASP	-1	-0.794	-0.879	51.045	0.013	0.013	0.000	0.000	0.000	0.000
159	X	269	ARG	1	0.849	0.900	53.134	-0.014	-0.014	0.000	0.000	0.000	0.000
160	X	270	SER	0	-0.051	-0.042	54.960	0.001	0.001	0.000	0.000	0.000	0.000
161	X	271	GLY	0	0.027	-0.004	55.230	0.001	0.001	0.000	0.000	0.000	0.000
162	X	272	ILE	0	-0.034	-0.017	56.918	-0.001	-0.001	0.000	0.000	0.000	0.000
163	X	273	SER	0	0.001	0.002	56.840	0.000	0.000	0.000	0.000	0.000	0.000
164	X	274	THR	0	0.032	0.011	56.195	0.000	0.000	0.000	0.000	0.000	0.000
165	X	275	GLY	0	-0.009	-0.001	55.530	0.000	0.000	0.000	0.000	0.000	0.000
166	X	276	HIS	0	0.006	0.008	54.122	0.001	0.001	0.000	0.000	0.000	0.000
167	X	277	TRP	0	-0.029	-0.022	44.348	0.001	0.001	0.000	0.000	0.000	0.000
168	X	278	SER	0	-0.046	-0.051	51.414	0.000	0.000	0.000	0.000	0.000	0.000
169	X	279	GLY	0	0.027	0.002	48.079	0.001	0.001	0.000	0.000	0.000	0.000
170	X	280	GLU	-1	-0.832	-0.901	43.003	0.047	0.047	0.000	0.000	0.000	0.000
171	X	281	VAL	0	-0.003	-0.018	47.189	-0.001	-0.001	0.000	0.000	0.000	0.000
172	X	282	LYS	1	0.875	0.937	48.674	-0.035	-0.035	0.000	0.000	0.000	0.000
173	X	283	ASP	-1	-0.741	-0.849	49.598	0.031	0.031	0.000	0.000	0.000	0.000
174	X	284	LYS	1	0.848	0.933	46.522	-0.040	-0.040	0.000	0.000	0.000	0.000
175	X	285	ASN	0	0.014	-0.003	50.370	0.001	0.001	0.000	0.000	0.000	0.000
176	X	286	VAL	0	0.012	0.030	52.894	-0.001	-0.001	0.000	0.000	0.000	0.000
177	X	287	GLN	0	-0.041	-0.014	52.100	0.001	0.001	0.000	0.000	0.000	0.000
178	X	288	VAL	0	-0.012	-0.003	51.441	0.001	0.001	0.000	0.000	0.000	0.000
179	X	289	VAL	0	0.008	0.012	49.624	-0.001	-0.001	0.000	0.000	0.000	0.000
180	X	290	GLU	-1	-0.847	-0.903	51.114	0.017	0.017	0.000	0.000	0.000	0.000
181	X	291	LEU	0	0.007	0.005	45.190	0.001	0.001	0.000	0.000	0.000	0.000
182	X	292	PRO	0	0.002	0.012	49.714	-0.001	-0.001	0.000	0.000	0.000	0.000
183	X	293	ILE	0	0.011	-0.001	48.150	0.001	0.001	0.000	0.000	0.000	0.000
184	X	294	VAL	0	0.009	0.010	42.645	0.000	0.000	0.000	0.000	0.000	0.000
185	X	295	ASP	-1	-0.813	-0.899	46.064	0.025	0.025	0.000	0.000	0.000	0.000
186	X	296	SER	0	-0.011	-0.018	48.164	0.000	0.000	0.000	0.000	0.000	0.000
187	X	297	LEU	0	-0.040	0.004	45.002	0.000	0.000	0.000	0.000	0.000	0.000
188	X	298	HIS	0	0.032	0.017	47.510	0.001	0.001	0.000	0.000	0.000	0.000
189	X	299	PRO	0	-0.035	-0.006	48.343	0.002	0.002	0.000	0.000	0.000	0.000
190	X	300	ARG	1	0.873	0.922	40.141	-0.044	-0.044	0.000	0.000	0.000	0.000
191	X	301	PRO	0	0.005	0.015	41.430	0.002	0.002	0.000	0.000	0.000	0.000
192	X	302	PRO	0	0.011	0.002	37.299	0.000	0.000	0.000	0.000	0.000	0.000
193	X	303	TYR	0	-0.064	-0.032	36.740	0.004	0.004	0.000	0.000	0.000	0.000
194	X	304	LEU	0	-0.002	-0.005	37.006	-0.004	-0.004	0.000	0.000	0.000	0.000
195	X	305	PRO	0	0.069	0.039	33.773	0.005	0.005	0.000	0.000	0.000	0.000
196	X	306	LEU	0	-0.039	-0.018	30.637	-0.002	-0.002	0.000	0.000	0.000	0.000
197	X	307	ALA	0	-0.011	-0.002	30.245	0.005	0.005	0.000	0.000	0.000	0.000
198	X	308	VAL	0	0.028	0.011	25.905	-0.006	-0.006	0.000	0.000	0.000	0.000
199	X	309	PRO	0	0.007	0.000	28.747	0.005	0.005	0.000	0.000	0.000	0.000
200	X	310	GLU	-1	-0.790	-0.881	27.405	0.117	0.117	0.000	0.000	0.000	0.000
201	X	311	ASP	-1	-0.795	-0.870	26.352	0.102	0.102	0.000	0.000	0.000	0.000
202	X	312	LEU	0	-0.025	-0.013	24.606	0.002	0.002	0.000	0.000	0.000	0.000
203	X	313	ALA	0	0.012	0.011	23.126	0.007	0.007	0.000	0.000	0.000	0.000
204	X	314	ASP	-1	-0.829	-0.877	18.610	0.286	0.286	0.000	0.000	0.000	0.000
205	X	315	ARG	1	0.802	0.864	18.579	-0.097	-0.097	0.000	0.000	0.000	0.000
206	X	316	LEU	0	0.008	0.002	18.673	0.000	0.000	0.000	0.000	0.000	0.000
207	X	317	VAL	0	-0.003	-0.001	17.702	-0.007	-0.007	0.000	0.000	0.000	0.000
208	X	318	ARG	1	0.765	0.867	13.040	-0.320	-0.320	0.000	0.000	0.000	0.000
209	X	319	VAL	0	-0.056	-0.034	14.660	0.001	0.001	0.000	0.000	0.000	0.000
210	X	320	HIS	0	0.004	-0.005	17.195	-0.016	-0.016	0.000	0.000	0.000	0.000
211	X	321	GLY	0	0.027	0.012	19.787	0.016	0.016	0.000	0.000	0.000	0.000
212	X	322	ASP	-1	-0.893	-0.957	20.573	0.068	0.068	0.000	0.000	0.000	0.000
213	X	323	PRO	0	0.023	-0.006	22.132	-0.010	-0.010	0.000	0.000	0.000	0.000
214	X	324	ALA	0	-0.011	0.016	24.780	-0.005	-0.005	0.000	0.000	0.000	0.000
215	X	325	VAL	0	-0.020	-0.009	27.603	-0.007	-0.007	0.000	0.000	0.000	0.000
216	X	326	TRP	0	0.019	0.018	24.927	-0.001	-0.001	0.000	0.000	0.000	0.000
217	X	327	TRP	0	-0.004	-0.008	27.422	-0.005	-0.005	0.000	0.000	0.000	0.000
218	X	328	VAL	0	-0.016	-0.016	29.719	-0.004	-0.004	0.000	0.000	0.000	0.000
219	X	329	SER	0	-0.046	-0.038	29.425	-0.005	-0.005	0.000	0.000	0.000	0.000
220	X	330	GLN	0	0.068	0.045	27.858	-0.008	-0.008	0.000	0.000	0.000	0.000
221	X	331	PHE	0	0.018	0.008	31.951	-0.004	-0.004	0.000	0.000	0.000	0.000
222	X	332	VAL	0	-0.020	-0.008	34.634	-0.003	-0.003	0.000	0.000	0.000	0.000
223	X	333	LYS	1	0.899	0.952	30.089	-0.002	-0.002	0.000	0.000	0.000	0.000
224	X	334	TYR	0	0.030	0.018	34.854	-0.003	-0.003	0.000	0.000	0.000	0.000
225	X	335	LEU	0	-0.045	-0.014	37.378	-0.002	-0.002	0.000	0.000	0.000	0.000
226	X	336	ILE	0	-0.035	-0.016	36.571	-0.002	-0.002	0.000	0.000	0.000	0.000
227	X	337	ARG	1	0.863	0.915	38.313	-0.008	-0.008	0.000	0.000	0.000	0.000
228	X	338	PRO	0	0.029	0.028	39.814	0.002	0.002	0.000	0.000	0.000	0.000
229	X	339	GLN	0	-0.006	-0.014	42.794	-0.001	-0.001	0.000	0.000	0.000	0.000
230	X	340	PRO	0	0.045	0.007	45.130	-0.001	-0.001	0.000	0.000	0.000	0.000
231	X	341	TRP	0	-0.058	-0.035	46.174	-0.002	-0.002	0.000	0.000	0.000	0.000
232	X	342	LEU	0	-0.005	0.002	43.965	-0.001	-0.001	0.000	0.000	0.000	0.000
233	X	343	GLU	-1	-0.901	-0.953	40.785	-0.019	-0.019	0.000	0.000	0.000	0.000
234	X	344	LYS	1	0.894	0.928	43.210	0.020	0.020	0.000	0.000	0.000	0.000
235	X	345	GLU	-1	-0.774	-0.878	45.583	-0.018	-0.018	0.000	0.000	0.000	0.000
236	X	346	ILE	0	0.023	0.015	39.816	-0.001	-0.001	0.000	0.000	0.000	0.000
237	X	347	GLU	-1	-0.917	-0.931	40.489	-0.034	-0.034	0.000	0.000	0.000	0.000
238	X	348	GLU	-1	-0.820	-0.874	42.299	-0.025	-0.025	0.000	0.000	0.000	0.000
239	X	349	ALA	0	0.005	0.004	44.128	-0.001	-0.001	0.000	0.000	0.000	0.000
240	X	350	THR	0	-0.005	-0.035	38.328	-0.001	-0.001	0.000	0.000	0.000	0.000
241	X	351	LYS	1	0.918	0.960	41.484	0.038	0.038	0.000	0.000	0.000	0.000
242	X	352	LYS	1	0.854	0.933	43.026	0.020	0.020	0.000	0.000	0.000	0.000
243	X	353	LEU	0	-0.061	-0.030	42.876	0.000	0.000	0.000	0.000	0.000	0.000
244	X	354	GLY	0	0.011	0.013	41.847	-0.001	-0.001	0.000	0.000	0.000	0.000
245	X	355	PHE	0	-0.031	-0.017	34.705	-0.003	-0.003	0.000	0.000	0.000	0.000
246	X	356	LYS	1	0.892	0.948	34.955	0.066	0.066	0.000	0.000	0.000	0.000
247	X	357	HIS	1	0.840	0.922	29.281	0.057	0.057	0.000	0.000	0.000	0.000
248	X	358	PRO	0	-0.001	-0.018	29.407	-0.003	-0.003	0.000	0.000	0.000	0.000
249	X	359	VAL	0	-0.028	-0.019	31.299	0.003	0.003	0.000	0.000	0.000	0.000
250	X	360	ILE	0	-0.020	0.017	30.251	0.001	0.001	0.000	0.000	0.000	0.000
251	X	361	GLY	0	0.005	0.004	33.100	0.001	0.001	0.000	0.000	0.000	0.000
252	X	362	VAL	0	0.010	-0.002	34.833	0.002	0.002	0.000	0.000	0.000	0.000
253	X	363	HIS	0	-0.011	-0.006	37.624	0.002	0.002	0.000	0.000	0.000	0.000
254	X	364	VAL	0	0.007	0.007	40.001	0.002	0.002	0.000	0.000	0.000	0.000
255	X	365	ARG	1	0.880	0.939	42.872	-0.006	-0.006	0.000	0.000	0.000	0.000
256	X	366	ARG	1	0.878	0.925	44.991	0.005	0.005	0.000	0.000	0.000	0.000
257	X	367	THR	0	-0.054	-0.050	48.451	0.000	0.000	0.000	0.000	0.000	0.000
258	X	368	ASP	-1	-0.886	-0.902	47.601	0.008	0.008	0.000	0.000	0.000	0.000
259	X	369	LYS	1	0.802	0.857	49.334	0.002	0.002	0.000	0.000	0.000	0.000
260	X	370	VAL	0	-0.009	0.008	49.885	0.000	0.000	0.000	0.000	0.000	0.000
261	X	371	GLY	0	-0.008	0.001	50.199	-0.001	-0.001	0.000	0.000	0.000	0.000
262	X	372	THR	0	-0.008	-0.026	48.005	0.001	0.001	0.000	0.000	0.000	0.000
263	X	373	GLU	-1	-0.978	-0.994	49.450	0.008	0.008	0.000	0.000	0.000	0.000
264	X	374	ALA	0	-0.013	0.017	47.563	0.000	0.000	0.000	0.000	0.000	0.000
265	X	375	ALA	0	-0.052	-0.044	43.605	-0.002	-0.002	0.000	0.000	0.000	0.000
266	X	376	PHE	0	0.067	0.040	39.555	0.002	0.002	0.000	0.000	0.000	0.000
267	X	377	HIS	0	-0.005	0.010	42.202	-0.001	-0.001	0.000	0.000	0.000	0.000
268	X	378	PRO	0	0.022	0.018	43.438	-0.001	-0.001	0.000	0.000	0.000	0.000
269	X	379	ILE	0	0.006	0.002	42.280	0.000	0.000	0.000	0.000	0.000	0.000
270	X	380	GLU	-1	-0.778	-0.890	40.981	-0.012	-0.012	0.000	0.000	0.000	0.000
271	X	381	GLU	-1	-0.794	-0.896	38.518	0.001	0.001	0.000	0.000	0.000	0.000
272	X	382	TYR	0	0.001	0.011	37.141	0.000	0.000	0.000	0.000	0.000	0.000
273	X	383	MET	0	-0.014	-0.020	36.031	-0.003	-0.003	0.000	0.000	0.000	0.000
274	X	384	VAL	0	0.018	0.017	34.398	-0.004	-0.004	0.000	0.000	0.000	0.000
275	X	385	HIS	1	0.932	0.959	31.445	0.002	0.002	0.000	0.000	0.000	0.000
276	X	386	VAL	0	-0.022	-0.003	31.289	-0.003	-0.003	0.000	0.000	0.000	0.000
277	X	387	GLU	-1	-0.793	-0.859	31.948	-0.049	-0.049	0.000	0.000	0.000	0.000
278	X	388	GLU	-1	-0.926	-0.960	28.449	-0.020	-0.020	0.000	0.000	0.000	0.000
279	X	389	HIS	0	0.026	0.009	24.643	-0.013	-0.013	0.000	0.000	0.000	0.000
280	X	390	PHE	0	0.032	-0.009	27.358	-0.009	-0.009	0.000	0.000	0.000	0.000
281	X	391	GLN	0	-0.049	-0.038	28.584	-0.009	-0.009	0.000	0.000	0.000	0.000
282	X	392	LEU	0	-0.031	-0.002	21.199	-0.009	-0.009	0.000	0.000	0.000	0.000
283	X	393	LEU	0	-0.026	-0.016	23.599	-0.013	-0.013	0.000	0.000	0.000	0.000
284	X	394	ALA	0	0.009	-0.003	25.073	-0.013	-0.013	0.000	0.000	0.000	0.000
285	X	395	ARG	1	0.827	0.921	21.951	0.093	0.093	0.000	0.000	0.000	0.000
286	X	396	ARG	1	0.904	0.959	19.946	0.089	0.089	0.000	0.000	0.000	0.000
287	X	397	MET	0	-0.022	0.004	22.436	-0.009	-0.009	0.000	0.000	0.000	0.000
288	X	398	GLN	0	0.021	0.009	25.687	0.006	0.006	0.000	0.000	0.000	0.000
289	X	399	VAL	0	-0.020	-0.013	28.999	0.004	0.004	0.000	0.000	0.000	0.000
290	X	400	ASP	-1	-0.819	-0.874	31.343	-0.066	-0.066	0.000	0.000	0.000	0.000
291	X	401	LYS	1	0.835	0.917	34.803	0.047	0.047	0.000	0.000	0.000	0.000
292	X	402	LYS	1	0.837	0.934	33.675	0.047	0.047	0.000	0.000	0.000	0.000
293	X	403	ARG	1	0.819	0.889	34.607	0.062	0.062	0.000	0.000	0.000	0.000
294	X	404	VAL	0	-0.007	-0.010	35.486	-0.001	-0.001	0.000	0.000	0.000	0.000
295	X	405	TYR	0	-0.021	-0.022	37.079	0.000	0.000	0.000	0.000	0.000	0.000
296	X	406	LEU	0	-0.006	-0.014	38.707	0.002	0.002	0.000	0.000	0.000	0.000
297	X	407	ALA	0	0.035	0.039	40.725	0.000	0.000	0.000	0.000	0.000	0.000
298	X	408	THR	0	-0.007	-0.022	42.458	0.001	0.001	0.000	0.000	0.000	0.000
299	X	409	ASP	-1	-0.857	-0.910	45.690	-0.002	-0.002	0.000	0.000	0.000	0.000
300	X	410	ASP	-1	-0.744	-0.846	48.670	-0.005	-0.005	0.000	0.000	0.000	0.000
301	X	411	PRO	0	0.017	0.000	49.634	-0.001	-0.001	0.000	0.000	0.000	0.000
302	X	412	SER	0	-0.089	-0.056	51.545	-0.001	-0.001	0.000	0.000	0.000	0.000
303	X	413	LEU	0	0.067	0.036	44.734	-0.001	-0.001	0.000	0.000	0.000	0.000
304	X	414	LEU	0	0.030	0.023	45.630	-0.002	-0.002	0.000	0.000	0.000	0.000
305	X	415	LYS	1	0.963	0.967	47.864	0.013	0.013	0.000	0.000	0.000	0.000
306	X	416	GLU	-1	-0.866	-0.915	47.840	-0.012	-0.012	0.000	0.000	0.000	0.000
307	X	417	ALA	0	0.045	0.017	43.834	-0.001	-0.001	0.000	0.000	0.000	0.000
308	X	418	LYS	1	0.861	0.920	45.199	0.025	0.025	0.000	0.000	0.000	0.000
309	X	419	THR	0	-0.077	-0.032	46.821	-0.001	-0.001	0.000	0.000	0.000	0.000
310	X	420	LYS	1	0.778	0.860	45.209	0.011	0.011	0.000	0.000	0.000	0.000
311	X	421	TYR	0	0.018	0.019	40.174	0.000	0.000	0.000	0.000	0.000	0.000
312	X	422	PRO	0	0.050	0.032	43.023	-0.002	-0.002	0.000	0.000	0.000	0.000
313	X	423	ASN	0	0.005	-0.014	39.556	-0.001	-0.001	0.000	0.000	0.000	0.000
314	X	424	TYR	0	-0.022	-0.025	35.381	-0.004	-0.004	0.000	0.000	0.000	0.000
315	X	425	GLU	-1	-0.892	-0.956	39.534	-0.046	-0.046	0.000	0.000	0.000	0.000
316	X	426	PHE	0	0.004	0.000	40.189	0.000	0.000	0.000	0.000	0.000	0.000
317	X	427	ILE	0	-0.017	0.004	39.282	0.000	0.000	0.000	0.000	0.000	0.000
318	X	428	SER	0	0.038	-0.002	42.119	0.001	0.001	0.000	0.000	0.000	0.000
319	X	429	ASP	-1	-0.723	-0.848	44.459	-0.017	-0.017	0.000	0.000	0.000	0.000
320	X	430	ASN	0	-0.072	-0.033	46.417	0.001	0.001	0.000	0.000	0.000	0.000
321	X	431	SER	0	-0.087	-0.056	49.206	0.000	0.000	0.000	0.000	0.000	0.000
322	X	432	ILE	0	0.021	0.019	51.377	0.001	0.001	0.000	0.000	0.000	0.000
323	X	433	SER	0	-0.039	-0.030	53.766	0.002	0.002	0.000	0.000	0.000	0.000
324	X	434	TRP	0	0.000	-0.013	46.730	-0.001	-0.001	0.000	0.000	0.000	0.000
325	X	435	SER	0	-0.068	-0.036	50.208	0.000	0.000	0.000	0.000	0.000	0.000
326	X	436	ALA	0	0.016	0.004	52.239	0.000	0.000	0.000	0.000	0.000	0.000
327	X	437	GLY	0	0.012	-0.001	54.326	0.001	0.001	0.000	0.000	0.000	0.000
328	X	438	LEU	0	-0.014	-0.010	56.239	0.001	0.001	0.000	0.000	0.000	0.000
329	X	439	HIS	0	-0.007	-0.033	51.301	0.001	0.001	0.000	0.000	0.000	0.000
330	X	440	ASN	0	-0.050	-0.025	54.285	0.001	0.001	0.000	0.000	0.000	0.000
331	X	441	ARG	1	0.934	0.967	55.993	0.008	0.008	0.000	0.000	0.000	0.000
332	X	442	TYR	0	-0.017	0.007	52.313	0.001	0.001	0.000	0.000	0.000	0.000
333	X	443	THR	0	-0.007	-0.007	50.488	0.001	0.001	0.000	0.000	0.000	0.000
334	X	444	GLU	-1	-0.897	-0.933	53.761	-0.003	-0.003	0.000	0.000	0.000	0.000
335	X	445	ASN	0	0.002	-0.011	52.014	0.001	0.001	0.000	0.000	0.000	0.000
336	X	446	SER	0	-0.002	-0.005	51.743	-0.001	-0.001	0.000	0.000	0.000	0.000
337	X	447	LEU	0	-0.021	-0.017	46.968	0.000	0.000	0.000	0.000	0.000	0.000
338	X	448	ARG	1	0.839	0.917	47.314	0.011	0.011	0.000	0.000	0.000	0.000
339	X	449	GLY	0	0.051	0.031	46.406	-0.001	-0.001	0.000	0.000	0.000	0.000
340	X	450	VAL	0	-0.019	-0.008	44.413	0.000	0.000	0.000	0.000	0.000	0.000
341	X	451	ILE	0	0.015	0.002	42.485	0.000	0.000	0.000	0.000	0.000	0.000
342	X	452	LEU	0	-0.019	-0.001	41.540	-0.001	-0.001	0.000	0.000	0.000	0.000
343	X	453	ASP	-1	-0.806	-0.887	40.878	-0.013	-0.013	0.000	0.000	0.000	0.000
344	X	454	ILE	0	-0.048	-0.032	37.951	0.000	0.000	0.000	0.000	0.000	0.000
345	X	455	HIS	0	0.021	0.029	37.076	-0.001	-0.001	0.000	0.000	0.000	0.000
346	X	456	PHE	0	-0.007	-0.012	36.104	-0.002	-0.002	0.000	0.000	0.000	0.000
347	X	457	LEU	0	-0.047	-0.024	35.643	-0.002	-0.002	0.000	0.000	0.000	0.000
348	X	458	SER	0	-0.066	-0.032	32.788	-0.001	-0.001	0.000	0.000	0.000	0.000
349	X	459	GLN	0	-0.003	-0.008	31.392	-0.004	-0.004	0.000	0.000	0.000	0.000
350	X	460	ALA	0	-0.047	-0.011	31.707	-0.007	-0.007	0.000	0.000	0.000	0.000
351	X	461	ASP	-1	-0.797	-0.895	27.200	-0.064	-0.064	0.000	0.000	0.000	0.000
352	X	462	PHE	0	-0.025	-0.003	26.771	0.001	0.001	0.000	0.000	0.000	0.000
353	X	463	LEU	0	0.015	0.004	29.087	-0.001	-0.001	0.000	0.000	0.000	0.000
354	X	464	VAL	0	0.004	0.016	31.946	0.004	0.004	0.000	0.000	0.000	0.000
355	X	465	CYS	0	-0.032	-0.022	34.182	-0.002	-0.002	0.000	0.000	0.000	0.000
356	X	466	THR	0	0.045	0.016	36.906	0.001	0.001	0.000	0.000	0.000	0.000
357	X	467	PHE	0	0.013	-0.008	31.282	-0.001	-0.001	0.000	0.000	0.000	0.000
358	X	468	SER	0	-0.004	-0.006	37.157	0.001	0.001	0.000	0.000	0.000	0.000
359	X	469	SER	0	-0.068	-0.044	40.205	0.000	0.000	0.000	0.000	0.000	0.000
360	X	470	GLN	0	0.022	-0.006	39.394	0.001	0.001	0.000	0.000	0.000	0.000
361	X	471	VAL	0	-0.011	0.000	39.304	0.001	0.001	0.000	0.000	0.000	0.000
362	X	473	ARG	1	0.875	0.953	34.668	-0.023	-0.023	0.000	0.000	0.000	0.000
363	X	474	VAL	0	-0.013	0.000	34.454	0.001	0.001	0.000	0.000	0.000	0.000
364	X	475	ALA	0	-0.003	-0.001	34.965	0.000	0.000	0.000	0.000	0.000	0.000
365	X	476	TYR	0	0.008	-0.021	26.856	-0.001	-0.001	0.000	0.000	0.000	0.000
366	X	477	GLU	-1	-0.750	-0.844	30.087	0.024	0.024	0.000	0.000	0.000	0.000
367	X	478	ILE	0	0.001	-0.006	30.514	0.001	0.001	0.000	0.000	0.000	0.000
368	X	479	MET	0	0.024	0.029	27.567	-0.003	-0.003	0.000	0.000	0.000	0.000
369	X	480	GLN	0	-0.045	-0.024	25.462	-0.001	-0.001	0.000	0.000	0.000	0.000
370	X	481	THR	0	-0.092	-0.048	26.281	0.003	0.003	0.000	0.000	0.000	0.000
371	X	482	LEU	0	-0.065	-0.037	27.551	-0.003	-0.003	0.000	0.000	0.000	0.000
372	X	483	HIS	0	0.015	0.025	22.967	-0.015	-0.015	0.000	0.000	0.000	0.000
373	X	484	PRO	0	0.000	-0.009	18.976	0.012	0.012	0.000	0.000	0.000	0.000
374	X	485	ASP	-1	-0.784	-0.877	19.187	0.068	0.068	0.000	0.000	0.000	0.000
375	X	486	ALA	0	0.007	0.022	21.100	-0.015	-0.015	0.000	0.000	0.000	0.000
376	X	487	SER	0	-0.034	-0.025	21.512	0.000	0.000	0.000	0.000	0.000	0.000
377	X	488	ALA	0	0.047	0.021	21.780	0.000	0.000	0.000	0.000	0.000	0.000
378	X	489	ASN	0	-0.053	-0.030	23.333	-0.001	-0.001	0.000	0.000	0.000	0.000
379	X	490	PHE	0	-0.035	-0.035	25.864	-0.003	-0.003	0.000	0.000	0.000	0.000
380	X	491	HIS	0	-0.002	0.010	28.484	-0.002	-0.002	0.000	0.000	0.000	0.000
381	X	492	SER	0	-0.003	-0.014	31.229	-0.003	-0.003	0.000	0.000	0.000	0.000
382	X	493	LEU	0	-0.021	-0.014	34.375	0.001	0.001	0.000	0.000	0.000	0.000
383	X	494	ASP	-1	-0.735	-0.804	37.131	0.015	0.015	0.000	0.000	0.000	0.000
384	X	495	ASP	-1	-0.869	-0.919	36.139	0.027	0.027	0.000	0.000	0.000	0.000
385	X	496	ILE	0	0.017	0.007	31.243	-0.002	-0.002	0.000	0.000	0.000	0.000
386	X	497	TYR	0	-0.021	-0.050	30.499	-0.002	-0.002	0.000	0.000	0.000	0.000
387	X	498	TYR	0	-0.095	-0.057	32.363	0.004	0.004	0.000	0.000	0.000	0.000
388	X	499	PHE	0	0.001	-0.004	34.979	-0.004	-0.004	0.000	0.000	0.000	0.000
389	X	500	GLY	0	-0.013	-0.015	37.196	0.001	0.001	0.000	0.000	0.000	0.000
390	X	501	GLY	0	0.041	0.014	41.012	0.000	0.000	0.000	0.000	0.000	0.000
391	X	502	GLN	0	0.029	0.029	34.415	0.000	0.000	0.000	0.000	0.000	0.000
392	X	503	ASN	0	-0.002	0.003	35.842	-0.004	-0.004	0.000	0.000	0.000	0.000
393	X	504	ALA	0	-0.023	-0.019	36.089	0.000	0.000	0.000	0.000	0.000	0.000
394	X	505	HIS	0	0.023	0.005	28.987	0.000	0.000	0.000	0.000	0.000	0.000
395	X	506	ASN	0	-0.040	-0.023	31.183	-0.005	-0.005	0.000	0.000	0.000	0.000
396	X	507	GLN	0	0.036	0.013	27.768	0.001	0.001	0.000	0.000	0.000	0.000
397	X	508	ILE	0	-0.039	-0.020	25.905	-0.002	-0.002	0.000	0.000	0.000	0.000
398	X	509	ALA	0	0.048	0.022	26.157	0.004	0.004	0.000	0.000	0.000	0.000
399	X	510	ILE	0	-0.051	-0.031	21.291	0.009	0.009	0.000	0.000	0.000	0.000
400	X	511	TYR	0	-0.017	-0.015	19.505	0.012	0.012	0.000	0.000	0.000	0.000
401	X	512	ALA	0	0.056	0.047	25.845	-0.006	-0.006	0.000	0.000	0.000	0.000
402	X	513	HIS	0	-0.029	-0.019	29.497	0.002	0.002	0.000	0.000	0.000	0.000
403	X	514	GLN	0	0.041	0.015	32.116	0.001	0.001	0.000	0.000	0.000	0.000
404	X	515	PRO	0	-0.055	-0.030	35.640	-0.001	-0.001	0.000	0.000	0.000	0.000
405	X	516	ARG	1	0.960	0.990	34.036	-0.041	-0.041	0.000	0.000	0.000	0.000
406	X	517	THR	0	-0.015	-0.031	39.250	-0.002	-0.002	0.000	0.000	0.000	0.000
407	X	518	ALA	0	-0.011	-0.011	41.068	0.002	0.002	0.000	0.000	0.000	0.000
408	X	519	ASP	-1	-0.842	-0.896	41.031	0.034	0.034	0.000	0.000	0.000	0.000
409	X	520	GLU	-1	-0.747	-0.832	36.202	0.047	0.047	0.000	0.000	0.000	0.000
410	X	521	ILE	0	-0.075	-0.029	34.655	-0.001	-0.001	0.000	0.000	0.000	0.000
411	X	522	PRO	0	-0.017	-0.005	35.632	0.002	0.002	0.000	0.000	0.000	0.000
412	X	523	MET	0	-0.042	-0.018	29.218	-0.001	-0.001	0.000	0.000	0.000	0.000
413	X	524	GLU	-1	-0.870	-0.933	30.844	0.090	0.090	0.000	0.000	0.000	0.000
414	X	525	PRO	0	-0.031	-0.020	25.732	0.001	0.001	0.000	0.000	0.000	0.000
415	X	526	GLY	0	0.005	0.009	27.621	0.002	0.002	0.000	0.000	0.000	0.000
416	X	527	ASP	-1	-0.799	-0.883	28.632	0.082	0.082	0.000	0.000	0.000	0.000
417	X	528	ILE	0	0.013	0.002	30.611	0.001	0.001	0.000	0.000	0.000	0.000
418	X	529	ILE	0	-0.014	-0.003	30.863	-0.006	-0.006	0.000	0.000	0.000	0.000
419	X	530	GLY	0	-0.015	-0.018	32.439	0.002	0.002	0.000	0.000	0.000	0.000
420	X	531	VAL	0	-0.044	-0.006	31.178	-0.004	-0.004	0.000	0.000	0.000	0.000
421	X	532	ALA	0	-0.048	-0.045	33.996	-0.001	-0.001	0.000	0.000	0.000	0.000
422	X	533	GLY	0	0.023	0.014	34.763	-0.004	-0.004	0.000	0.000	0.000	0.000
423	X	534	ASN	0	-0.030	-0.013	29.185	0.000	0.000	0.000	0.000	0.000	0.000
424	X	535	HIS	0	0.044	0.011	32.985	-0.002	-0.002	0.000	0.000	0.000	0.000
425	X	536	TRP	0	-0.053	-0.029	29.133	-0.003	-0.003	0.000	0.000	0.000	0.000
426	X	537	ASP	-1	-0.808	-0.900	32.314	0.024	0.024	0.000	0.000	0.000	0.000
427	X	538	GLY	0	0.000	0.007	29.338	0.000	0.000	0.000	0.000	0.000	0.000
428	X	539	TYR	0	-0.098	-0.066	29.943	0.008	0.008	0.000	0.000	0.000	0.000
429	X	540	SER	0	-0.014	-0.001	30.936	0.000	0.000	0.000	0.000	0.000	0.000
430	X	541	LYS	1	0.996	1.015	33.151	-0.033	-0.033	0.000	0.000	0.000	0.000
431	X	542	GLY	0	0.051	0.012	35.471	0.001	0.001	0.000	0.000	0.000	0.000
432	X	543	VAL	0	-0.030	-0.016	36.490	-0.003	-0.003	0.000	0.000	0.000	0.000
433	X	544	ASN	0	-0.006	-0.019	34.967	0.005	0.005	0.000	0.000	0.000	0.000
434	X	545	ARG	1	0.877	0.924	35.201	-0.068	-0.068	0.000	0.000	0.000	0.000
435	X	546	LYS	1	0.837	0.921	34.566	-0.082	-0.082	0.000	0.000	0.000	0.000
436	X	547	LEU	0	-0.027	-0.018	37.610	-0.002	-0.002	0.000	0.000	0.000	0.000
437	X	548	GLY	0	0.001	0.014	40.457	-0.003	-0.003	0.000	0.000	0.000	0.000
438	X	549	ARG	1	0.855	0.941	40.344	-0.047	-0.047	0.000	0.000	0.000	0.000
439	X	550	THR	0	0.006	-0.002	39.549	0.003	0.003	0.000	0.000	0.000	0.000
440	X	551	GLY	0	0.000	-0.020	39.278	-0.002	-0.002	0.000	0.000	0.000	0.000
441	X	552	LEU	0	0.009	0.010	36.410	0.002	0.002	0.000	0.000	0.000	0.000
442	X	553	TYR	0	0.002	-0.026	30.107	0.000	0.000	0.000	0.000	0.000	0.000
443	X	554	PRO	0	0.034	0.017	29.036	-0.002	-0.002	0.000	0.000	0.000	0.000
444	X	555	SER	0	0.007	-0.012	27.372	0.005	0.005	0.000	0.000	0.000	0.000
445	X	556	TYR	0	0.015	-0.008	23.337	0.004	0.004	0.000	0.000	0.000	0.000
446	X	557	LYS	1	0.775	0.889	23.618	-0.064	-0.064	0.000	0.000	0.000	0.000
447	X	558	VAL	0	0.002	0.010	25.462	0.004	0.004	0.000	0.000	0.000	0.000
448	X	559	ARG	1	0.935	0.969	20.633	-0.154	-0.154	0.000	0.000	0.000	0.000
449	X	560	GLU	-1	-0.756	-0.861	23.786	0.082	0.082	0.000	0.000	0.000	0.000
450	X	561	LYS	1	0.777	0.876	24.252	-0.085	-0.085	0.000	0.000	0.000	0.000
451	X	562	ILE	0	0.038	0.013	22.886	-0.009	-0.009	0.000	0.000	0.000	0.000
452	X	563	GLU	-1	-0.752	-0.842	26.094	0.101	0.101	0.000	0.000	0.000	0.000
453	X	564	THR	0	-0.025	-0.018	26.354	-0.003	-0.003	0.000	0.000	0.000	0.000
454	X	565	VAL	0	0.013	0.004	29.624	-0.003	-0.003	0.000	0.000	0.000	0.000
455	X	566	LYS	1	0.806	0.892	31.916	-0.100	-0.100	0.000	0.000	0.000	0.000
456	X	567	TYR	0	0.020	-0.003	32.623	-0.005	-0.005	0.000	0.000	0.000	0.000
457	X	568	PRO	0	-0.009	0.012	34.158	0.005	0.005	0.000	0.000	0.000	0.000
458	X	569	THR	0	-0.020	-0.036	30.858	-0.001	-0.001	0.000	0.000	0.000	0.000
459	X	570	TYR	0	-0.058	-0.052	32.947	-0.002	-0.002	0.000	0.000	0.000	0.000
460	X	571	PRO	0	0.001	0.020	33.877	-0.001	-0.001	0.000	0.000	0.000	0.000
461	X	572	GLU	-1	-0.855	-0.915	32.915	0.034	0.034	0.000	0.000	0.000	0.000

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