FMO DATABASE

FMODB ID: 4JK1N

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	OptH
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	-9004125.223006
FMO2-HF: Nuclear repulsion	8816676.902891
FMO2-HF: Total energy	-187448.320116
FMO2-MP2: Total energy	-187999.169503

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.
-3.196	0.519	4.798	-2.884	-5.628	-0.021

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 : -0.014 / q_NPA : -0.020

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	0.919	0.948	3.809	-0.567	0.867	-0.014	-0.688	-0.732	0.002
4	X	111	ASP	-1	-0.857	-0.951	5.903	-0.739	-0.739	0.000	0.000	0.000	0.000
5	X	112	HIS	0	-0.004	0.026	2.823	-0.021	0.828	0.118	-0.236	-0.731	-0.001
6	X	113	GLU	-1	-0.812	-0.928	2.516	-5.581	-4.354	4.695	-1.918	-4.003	-0.022
7	X	114	ILE	0	-0.084	-0.036	5.289	0.372	0.437	-0.001	-0.003	-0.061	0.000
8	X	115	LEU	0	0.026	0.015	8.852	0.146	0.146	0.000	0.000	0.000	0.000
9	X	116	ARG	1	0.941	0.980	5.190	1.558	1.558	0.000	0.000	0.000	0.000
10	X	117	ARG	1	0.946	0.971	5.933	1.371	1.371	0.000	0.000	0.000	0.000
11	X	118	ARG	1	0.900	0.952	10.320	0.538	0.538	0.000	0.000	0.000	0.000
12	X	119	ILE	0	0.015	0.025	11.279	0.074	0.074	0.000	0.000	0.000	0.000
13	X	120	GLU	-1	-0.966	-0.986	11.328	-0.519	-0.519	0.000	0.000	0.000	0.000
14	X	121	ASN	0	-0.041	-0.040	14.102	0.056	0.056	0.000	0.000	0.000	0.000
15	X	122	GLY	0	0.035	0.020	16.028	0.039	0.039	0.000	0.000	0.000	0.000
16	X	123	ALA	0	0.058	0.020	17.522	0.036	0.036	0.000	0.000	0.000	0.000
17	X	124	LYS	1	0.921	0.975	17.690	0.299	0.299	0.000	0.000	0.000	0.000
18	X	125	GLU	-1	-0.900	-0.957	20.007	-0.196	-0.196	0.000	0.000	0.000	0.000
19	X	126	LEU	0	0.002	0.017	21.952	0.019	0.019	0.000	0.000	0.000	0.000
20	X	127	TRP	0	-0.008	-0.011	22.830	0.022	0.022	0.000	0.000	0.000	0.000
21	X	128	PHE	0	-0.021	-0.018	22.003	0.011	0.011	0.000	0.000	0.000	0.000
22	X	129	PHE	0	0.009	-0.009	26.059	0.012	0.012	0.000	0.000	0.000	0.000
23	X	130	LEU	0	0.006	0.011	25.918	0.011	0.011	0.000	0.000	0.000	0.000
24	X	131	GLN	0	-0.023	-0.014	26.790	0.002	0.002	0.000	0.000	0.000	0.000
25	X	132	SER	0	-0.066	-0.018	30.256	0.010	0.010	0.000	0.000	0.000	0.000
26	X	133	GLU	-1	-0.786	-0.915	31.899	-0.090	-0.090	0.000	0.000	0.000	0.000
27	X	134	LEU	0	0.008	0.002	32.018	0.007	0.007	0.000	0.000	0.000	0.000
28	X	135	LYS	1	0.863	0.922	34.774	0.085	0.085	0.000	0.000	0.000	0.000
29	X	136	LYS	1	0.897	0.954	35.191	0.098	0.098	0.000	0.000	0.000	0.000
30	X	137	LEU	0	0.055	0.027	36.350	0.004	0.004	0.000	0.000	0.000	0.000
31	X	138	LYS	1	0.863	0.944	38.048	0.072	0.072	0.000	0.000	0.000	0.000
32	X	139	ASN	0	-0.081	-0.023	41.191	0.004	0.004	0.000	0.000	0.000	0.000
33	X	140	LEU	0	0.013	0.010	41.217	0.000	0.000	0.000	0.000	0.000	0.000
34	X	141	GLU	-1	-0.877	-0.928	44.944	-0.042	-0.042	0.000	0.000	0.000	0.000
35	X	142	GLY	0	0.022	0.002	48.059	0.000	0.000	0.000	0.000	0.000	0.000
36	X	143	ASN	0	0.012	-0.013	47.060	-0.003	-0.003	0.000	0.000	0.000	0.000
37	X	144	GLU	-1	-0.965	-0.986	45.559	-0.057	-0.057	0.000	0.000	0.000	0.000
38	X	145	LEU	0	-0.008	0.006	41.937	-0.003	-0.003	0.000	0.000	0.000	0.000
39	X	146	GLN	0	-0.025	-0.008	42.286	-0.004	-0.004	0.000	0.000	0.000	0.000
40	X	147	ARG	1	0.977	0.978	41.884	0.050	0.050	0.000	0.000	0.000	0.000
41	X	148	HIS	0	0.001	0.013	36.658	0.001	0.001	0.000	0.000	0.000	0.000
42	X	149	ALA	0	0.036	0.005	37.857	-0.005	-0.005	0.000	0.000	0.000	0.000
43	X	150	ASP	-1	-0.924	-0.958	36.965	-0.058	-0.058	0.000	0.000	0.000	0.000
44	X	151	GLU	-1	-0.962	-0.982	36.580	-0.072	-0.072	0.000	0.000	0.000	0.000
45	X	152	PHE	0	0.014	0.023	30.863	-0.006	-0.006	0.000	0.000	0.000	0.000
46	X	153	LEU	0	-0.007	-0.014	32.390	-0.007	-0.007	0.000	0.000	0.000	0.000
47	X	154	LEU	0	-0.021	-0.012	31.904	-0.004	-0.004	0.000	0.000	0.000	0.000
48	X	155	ASP	-1	-0.926	-0.962	30.517	-0.104	-0.104	0.000	0.000	0.000	0.000
49	X	156	LEU	0	-0.049	-0.043	27.984	-0.012	-0.012	0.000	0.000	0.000	0.000
50	X	157	GLY	0	0.010	0.020	26.926	-0.008	-0.008	0.000	0.000	0.000	0.000
51	X	158	HIS	0	-0.050	-0.035	26.514	-0.010	-0.010	0.000	0.000	0.000	0.000
52	X	159	HIS	0	-0.046	-0.006	21.632	-0.001	-0.001	0.000	0.000	0.000	0.000
53	X	160	GLU	-1	-0.872	-0.955	22.493	-0.131	-0.131	0.000	0.000	0.000	0.000
54	X	161	ARG	1	0.972	0.999	21.745	0.083	0.083	0.000	0.000	0.000	0.000
55	X	162	SER	0	-0.126	-0.024	20.760	-0.012	-0.012	0.000	0.000	0.000	0.000
56	X	163	ILE	0	0.058	0.025	16.945	-0.023	-0.023	0.000	0.000	0.000	0.000
57	X	164	MET	0	0.015	0.009	16.931	-0.026	-0.026	0.000	0.000	0.000	0.000
58	X	165	THR	0	-0.050	-0.072	17.706	0.013	0.013	0.000	0.000	0.000	0.000
59	X	166	ASP	-1	-0.861	-0.922	13.735	-0.342	-0.342	0.000	0.000	0.000	0.000
60	X	167	LEU	0	0.005	0.000	12.964	-0.028	-0.028	0.000	0.000	0.000	0.000
61	X	168	TYR	0	-0.021	-0.003	13.799	0.021	0.021	0.000	0.000	0.000	0.000
62	X	169	TYR	0	0.040	0.005	13.167	0.041	0.041	0.000	0.000	0.000	0.000
63	X	170	LEU	0	-0.042	-0.019	7.107	-0.002	-0.002	0.000	0.000	0.000	0.000
64	X	171	SER	0	-0.115	-0.050	9.821	0.080	0.080	0.000	0.000	0.000	0.000
65	X	172	GLN	0	0.039	-0.002	12.277	0.118	0.118	0.000	0.000	0.000	0.000
66	X	173	THR	0	0.017	0.022	7.971	0.024	0.024	0.000	0.000	0.000	0.000
67	X	174	ASP	-1	-0.893	-0.941	4.206	0.177	0.317	0.000	-0.039	-0.101	0.000
68	X	175	GLY	0	0.021	-0.003	7.747	0.285	0.285	0.000	0.000	0.000	0.000
69	X	176	ALA	0	-0.031	-0.011	9.649	0.003	0.003	0.000	0.000	0.000	0.000
70	X	177	GLY	0	0.026	0.020	11.334	-0.022	-0.022	0.000	0.000	0.000	0.000
71	X	178	ASP	-1	-0.822	-0.911	14.584	0.259	0.259	0.000	0.000	0.000	0.000
72	X	179	TRP	0	-0.077	-0.038	12.837	-0.008	-0.008	0.000	0.000	0.000	0.000
73	X	180	ARG	1	0.868	0.905	12.730	-0.197	-0.197	0.000	0.000	0.000	0.000
74	X	181	GLU	-1	-0.933	-0.958	16.392	0.141	0.141	0.000	0.000	0.000	0.000
75	X	182	LYS	1	0.923	0.952	16.446	-0.440	-0.440	0.000	0.000	0.000	0.000
76	X	183	GLU	-1	-0.863	-0.940	17.431	0.313	0.313	0.000	0.000	0.000	0.000
77	X	184	ALA	0	0.020	0.017	19.472	-0.020	-0.020	0.000	0.000	0.000	0.000
78	X	185	LYS	1	0.886	0.950	21.887	-0.185	-0.185	0.000	0.000	0.000	0.000
79	X	186	ASP	-1	-0.885	-0.948	22.010	0.233	0.233	0.000	0.000	0.000	0.000
80	X	187	LEU	0	-0.003	-0.002	21.120	-0.015	-0.015	0.000	0.000	0.000	0.000
81	X	188	THR	0	-0.004	0.000	25.018	-0.021	-0.021	0.000	0.000	0.000	0.000
82	X	189	GLU	-1	-0.891	-0.955	27.509	0.149	0.149	0.000	0.000	0.000	0.000
83	X	190	LEU	0	-0.088	-0.024	26.436	-0.007	-0.007	0.000	0.000	0.000	0.000
84	X	191	VAL	0	0.004	-0.007	28.438	-0.010	-0.010	0.000	0.000	0.000	0.000
85	X	192	GLN	0	-0.010	-0.020	30.915	-0.013	-0.013	0.000	0.000	0.000	0.000
86	X	193	ARG	1	0.971	1.010	28.750	-0.155	-0.155	0.000	0.000	0.000	0.000
87	X	194	ARG	1	0.852	0.930	29.668	-0.132	-0.132	0.000	0.000	0.000	0.000
88	X	195	ILE	0	-0.025	-0.003	34.687	-0.006	-0.006	0.000	0.000	0.000	0.000
89	X	196	THR	0	-0.007	-0.024	36.858	-0.007	-0.007	0.000	0.000	0.000	0.000
90	X	197	TYR	0	-0.030	-0.015	38.015	-0.005	-0.005	0.000	0.000	0.000	0.000
91	X	198	LEU	0	0.003	0.018	39.307	-0.004	-0.004	0.000	0.000	0.000	0.000
92	X	199	GLN	0	-0.004	-0.009	41.093	-0.004	-0.004	0.000	0.000	0.000	0.000
93	X	200	ASN	0	-0.017	0.049	42.454	-0.008	-0.008	0.000	0.000	0.000	0.000
94	X	201	PRO	0	0.056	0.046	45.025	0.002	0.002	0.000	0.000	0.000	0.000
95	X	202	LYS	1	0.888	0.923	46.758	-0.055	-0.055	0.000	0.000	0.000	0.000
96	X	203	ASP	-1	-0.850	-0.933	49.442	0.042	0.042	0.000	0.000	0.000	0.000
97	X	204	CYS	0	-0.067	-0.019	48.627	-0.002	-0.002	0.000	0.000	0.000	0.000
98	X	205	SER	0	0.071	0.026	52.369	-0.001	-0.001	0.000	0.000	0.000	0.000
99	X	206	LYS	1	0.914	0.963	52.618	-0.046	-0.046	0.000	0.000	0.000	0.000
100	X	207	ALA	0	-0.030	0.005	48.856	0.001	0.001	0.000	0.000	0.000	0.000
101	X	208	LYS	1	0.912	0.956	47.541	-0.049	-0.049	0.000	0.000	0.000	0.000
102	X	209	LYS	1	0.907	0.968	48.032	-0.039	-0.039	0.000	0.000	0.000	0.000
103	X	210	LEU	0	0.007	0.001	45.326	-0.001	-0.001	0.000	0.000	0.000	0.000
104	X	211	VAL	0	-0.004	0.004	48.447	0.001	0.001	0.000	0.000	0.000	0.000
105	X	212	CYS	0	-0.039	-0.007	41.477	-0.001	-0.001	0.000	0.000	0.000	0.000
106	X	213	ASN	0	0.019	0.013	49.475	0.001	0.001	0.000	0.000	0.000	0.000
107	X	214	ILE	0	0.035	0.022	48.120	0.000	0.000	0.000	0.000	0.000	0.000
108	X	215	ASN	0	-0.022	0.001	50.556	0.000	0.000	0.000	0.000	0.000	0.000
109	X	216	LYS	1	0.918	0.961	46.745	-0.023	-0.023	0.000	0.000	0.000	0.000
110	X	217	GLY	0	0.017	0.005	52.019	-0.001	-0.001	0.000	0.000	0.000	0.000
111	X	218	CYS	0	-0.120	-0.068	43.346	0.001	0.001	0.000	0.000	0.000	0.000
112	X	219	GLY	0	0.046	0.021	48.948	0.001	0.001	0.000	0.000	0.000	0.000
113	X	220	TYR	0	0.084	0.045	43.536	0.001	0.001	0.000	0.000	0.000	0.000
114	X	221	GLY	0	0.063	0.029	43.272	0.002	0.002	0.000	0.000	0.000	0.000
115	X	223	GLN	0	-0.001	-0.001	45.456	0.002	0.002	0.000	0.000	0.000	0.000
116	X	224	LEU	0	0.049	0.033	40.923	0.002	0.002	0.000	0.000	0.000	0.000
117	X	225	HIS	1	0.803	0.873	38.068	-0.025	-0.025	0.000	0.000	0.000	0.000
118	X	226	HIS	0	0.022	0.028	41.850	0.001	0.001	0.000	0.000	0.000	0.000
119	X	227	VAL	0	0.085	0.021	43.495	0.001	0.001	0.000	0.000	0.000	0.000
120	X	228	VAL	0	0.008	0.014	37.363	0.002	0.002	0.000	0.000	0.000	0.000
121	X	229	TYR	0	-0.038	-0.030	39.863	0.003	0.003	0.000	0.000	0.000	0.000
122	X	231	PHE	0	-0.035	-0.018	39.697	0.002	0.002	0.000	0.000	0.000	0.000
123	X	232	MET	0	-0.030	0.012	34.876	0.003	0.003	0.000	0.000	0.000	0.000
124	X	233	ILE	0	0.037	0.003	38.781	0.003	0.003	0.000	0.000	0.000	0.000
125	X	234	ALA	0	-0.012	0.019	41.472	0.001	0.001	0.000	0.000	0.000	0.000
126	X	235	TYR	0	0.064	0.026	32.941	0.003	0.003	0.000	0.000	0.000	0.000
127	X	236	GLY	0	0.006	0.001	38.109	0.004	0.004	0.000	0.000	0.000	0.000
128	X	237	THR	0	-0.091	-0.061	39.078	0.000	0.000	0.000	0.000	0.000	0.000
129	X	238	GLN	0	-0.040	-0.014	40.468	-0.002	-0.002	0.000	0.000	0.000	0.000
130	X	239	ARG	1	0.769	0.899	42.461	-0.046	-0.046	0.000	0.000	0.000	0.000
131	X	240	THR	0	0.015	0.006	43.883	0.001	0.001	0.000	0.000	0.000	0.000
132	X	241	LEU	0	-0.031	-0.020	43.252	-0.003	-0.003	0.000	0.000	0.000	0.000
133	X	242	ILE	0	-0.013	-0.006	45.779	0.001	0.001	0.000	0.000	0.000	0.000
134	X	243	LEU	0	-0.007	-0.015	46.599	-0.001	-0.001	0.000	0.000	0.000	0.000
135	X	244	GLU	-1	-0.856	-0.931	49.532	0.029	0.029	0.000	0.000	0.000	0.000
136	X	245	SER	0	0.004	-0.018	51.173	-0.001	-0.001	0.000	0.000	0.000	0.000
137	X	246	GLN	0	0.025	0.009	53.175	-0.001	-0.001	0.000	0.000	0.000	0.000
138	X	247	ASN	0	-0.015	-0.003	56.925	-0.001	-0.001	0.000	0.000	0.000	0.000
139	X	248	TRP	0	-0.027	-0.015	48.186	-0.001	-0.001	0.000	0.000	0.000	0.000
140	X	249	ARG	1	0.903	0.941	52.607	-0.016	-0.016	0.000	0.000	0.000	0.000
141	X	250	TYR	0	0.005	0.012	50.805	-0.001	-0.001	0.000	0.000	0.000	0.000
142	X	251	ALA	0	0.107	0.059	52.545	0.000	0.000	0.000	0.000	0.000	0.000
143	X	252	THR	0	-0.020	-0.001	54.208	0.001	0.001	0.000	0.000	0.000	0.000
144	X	253	GLY	0	0.059	0.017	57.187	0.000	0.000	0.000	0.000	0.000	0.000
145	X	254	GLY	0	-0.009	0.011	54.139	0.001	0.001	0.000	0.000	0.000	0.000
146	X	255	TRP	0	0.036	0.003	43.624	-0.002	-0.002	0.000	0.000	0.000	0.000
147	X	256	GLU	-1	-0.890	-0.954	49.233	0.036	0.036	0.000	0.000	0.000	0.000
148	X	257	THR	0	-0.051	-0.005	50.382	0.000	0.000	0.000	0.000	0.000	0.000
149	X	258	VAL	0	-0.044	-0.035	46.995	-0.001	-0.001	0.000	0.000	0.000	0.000
150	X	259	PHE	0	0.010	0.002	43.287	0.000	0.000	0.000	0.000	0.000	0.000
151	X	260	ARG	1	0.920	0.960	43.261	-0.052	-0.052	0.000	0.000	0.000	0.000
152	X	261	PRO	0	0.061	0.040	45.675	-0.001	-0.001	0.000	0.000	0.000	0.000
153	X	262	VAL	0	-0.016	-0.018	43.296	0.003	0.003	0.000	0.000	0.000	0.000
154	X	263	SER	0	-0.027	-0.060	44.108	0.003	0.003	0.000	0.000	0.000	0.000
155	X	264	GLU	-1	-0.939	-0.980	44.580	0.051	0.051	0.000	0.000	0.000	0.000
156	X	265	THR	0	-0.064	-0.038	47.215	-0.001	-0.001	0.000	0.000	0.000	0.000
157	X	267	THR	0	0.091	0.044	49.776	0.001	0.001	0.000	0.000	0.000	0.000
158	X	268	ASP	-1	-0.836	-0.892	51.494	0.035	0.035	0.000	0.000	0.000	0.000
159	X	269	ARG	1	0.891	0.920	53.765	-0.028	-0.028	0.000	0.000	0.000	0.000
160	X	270	SER	0	-0.084	-0.042	55.307	0.000	0.000	0.000	0.000	0.000	0.000
161	X	271	GLY	0	0.058	-0.005	55.696	0.002	0.002	0.000	0.000	0.000	0.000
162	X	272	ILE	0	-0.046	-0.011	57.425	-0.001	-0.001	0.000	0.000	0.000	0.000
163	X	273	SER	0	-0.002	-0.009	57.685	-0.001	-0.001	0.000	0.000	0.000	0.000
164	X	274	THR	0	0.010	-0.002	56.369	0.001	0.001	0.000	0.000	0.000	0.000
165	X	275	GLY	0	0.006	0.022	55.687	-0.001	-0.001	0.000	0.000	0.000	0.000
166	X	276	HIS	0	0.044	0.020	54.695	0.001	0.001	0.000	0.000	0.000	0.000
167	X	277	TRP	0	-0.037	-0.039	44.946	0.001	0.001	0.000	0.000	0.000	0.000
168	X	278	SER	0	-0.066	-0.040	51.702	-0.002	-0.002	0.000	0.000	0.000	0.000
169	X	279	GLY	0	0.020	0.002	48.278	-0.001	-0.001	0.000	0.000	0.000	0.000
170	X	280	GLU	-1	-0.876	-0.932	43.039	0.052	0.052	0.000	0.000	0.000	0.000
171	X	281	VAL	0	-0.001	-0.007	47.232	0.001	0.001	0.000	0.000	0.000	0.000
172	X	282	LYS	1	0.965	0.973	48.718	-0.029	-0.029	0.000	0.000	0.000	0.000
173	X	283	ASP	-1	-0.763	-0.881	50.141	0.034	0.034	0.000	0.000	0.000	0.000
174	X	284	LYS	1	0.893	0.950	47.443	-0.048	-0.048	0.000	0.000	0.000	0.000
175	X	285	ASN	0	-0.040	-0.054	50.551	0.003	0.003	0.000	0.000	0.000	0.000
176	X	286	VAL	0	0.002	0.043	53.270	-0.001	-0.001	0.000	0.000	0.000	0.000
177	X	287	GLN	0	-0.055	-0.027	52.315	0.001	0.001	0.000	0.000	0.000	0.000
178	X	288	VAL	0	-0.002	-0.001	52.031	0.002	0.002	0.000	0.000	0.000	0.000
179	X	289	VAL	0	-0.016	0.020	50.014	-0.002	-0.002	0.000	0.000	0.000	0.000
180	X	290	GLU	-1	-0.833	-0.908	51.399	0.029	0.029	0.000	0.000	0.000	0.000
181	X	291	LEU	0	-0.039	-0.026	45.680	-0.001	-0.001	0.000	0.000	0.000	0.000
182	X	292	PRO	0	0.017	0.029	50.090	-0.001	-0.001	0.000	0.000	0.000	0.000
183	X	293	ILE	0	0.000	-0.030	48.559	0.002	0.002	0.000	0.000	0.000	0.000
184	X	294	VAL	0	-0.020	-0.002	43.367	0.000	0.000	0.000	0.000	0.000	0.000
185	X	295	ASP	-1	-0.870	-0.954	46.714	0.019	0.019	0.000	0.000	0.000	0.000
186	X	296	SER	0	-0.016	-0.029	48.659	-0.002	-0.002	0.000	0.000	0.000	0.000
187	X	297	LEU	0	-0.016	0.006	45.904	0.001	0.001	0.000	0.000	0.000	0.000
188	X	298	HIS	0	0.014	0.008	48.401	0.000	0.000	0.000	0.000	0.000	0.000
189	X	299	PRO	0	-0.070	0.011	48.689	-0.001	-0.001	0.000	0.000	0.000	0.000
190	X	300	ARG	1	0.910	0.937	40.756	-0.026	-0.026	0.000	0.000	0.000	0.000
191	X	301	PRO	0	0.033	0.025	42.119	0.000	0.000	0.000	0.000	0.000	0.000
192	X	302	PRO	0	0.021	-0.001	37.808	-0.001	-0.001	0.000	0.000	0.000	0.000
193	X	303	TYR	0	-0.053	-0.015	36.864	0.001	0.001	0.000	0.000	0.000	0.000
194	X	304	LEU	0	0.007	-0.003	37.572	-0.001	-0.001	0.000	0.000	0.000	0.000
195	X	305	PRO	0	0.025	0.034	34.217	0.002	0.002	0.000	0.000	0.000	0.000
196	X	306	LEU	0	-0.008	-0.012	31.150	-0.003	-0.003	0.000	0.000	0.000	0.000
197	X	307	ALA	0	0.008	0.000	30.673	0.002	0.002	0.000	0.000	0.000	0.000
198	X	308	VAL	0	0.004	-0.005	27.089	0.001	0.001	0.000	0.000	0.000	0.000
199	X	309	PRO	0	0.002	0.001	29.032	-0.002	-0.002	0.000	0.000	0.000	0.000
200	X	310	GLU	-1	-0.887	-0.960	27.902	0.099	0.099	0.000	0.000	0.000	0.000
201	X	311	ASP	-1	-0.882	-0.931	26.831	0.131	0.131	0.000	0.000	0.000	0.000
202	X	312	LEU	0	-0.033	-0.032	25.131	0.015	0.015	0.000	0.000	0.000	0.000
203	X	313	ALA	0	0.031	0.029	23.718	0.008	0.008	0.000	0.000	0.000	0.000
204	X	314	ASP	-1	-0.905	-0.944	19.291	0.191	0.191	0.000	0.000	0.000	0.000
205	X	315	ARG	1	0.807	0.894	18.951	-0.240	-0.240	0.000	0.000	0.000	0.000
206	X	316	LEU	0	0.045	0.026	19.244	0.007	0.007	0.000	0.000	0.000	0.000
207	X	317	VAL	0	-0.005	-0.002	18.067	-0.004	-0.004	0.000	0.000	0.000	0.000
208	X	318	ARG	1	0.877	0.953	13.478	-0.374	-0.374	0.000	0.000	0.000	0.000
209	X	319	VAL	0	-0.075	-0.036	15.288	0.021	0.021	0.000	0.000	0.000	0.000
210	X	320	HIS	0	-0.014	-0.010	17.750	-0.017	-0.017	0.000	0.000	0.000	0.000
211	X	321	GLY	0	0.018	0.008	20.279	-0.002	-0.002	0.000	0.000	0.000	0.000
212	X	322	ASP	-1	-0.909	-0.970	21.126	0.024	0.024	0.000	0.000	0.000	0.000
213	X	323	PRO	0	0.035	0.008	22.695	0.003	0.003	0.000	0.000	0.000	0.000
214	X	324	ALA	0	-0.002	0.013	25.213	0.002	0.002	0.000	0.000	0.000	0.000
215	X	325	VAL	0	0.014	0.001	27.926	0.001	0.001	0.000	0.000	0.000	0.000
216	X	326	TRP	0	0.030	0.025	25.351	0.002	0.002	0.000	0.000	0.000	0.000
217	X	327	TRP	0	-0.015	0.018	27.790	0.006	0.006	0.000	0.000	0.000	0.000
218	X	328	VAL	0	0.016	0.002	30.054	0.000	0.000	0.000	0.000	0.000	0.000
219	X	329	SER	0	-0.079	-0.071	29.892	0.000	0.000	0.000	0.000	0.000	0.000
220	X	330	GLN	0	0.053	0.028	28.848	0.003	0.003	0.000	0.000	0.000	0.000
221	X	331	PHE	0	0.007	-0.015	32.422	-0.002	-0.002	0.000	0.000	0.000	0.000
222	X	332	VAL	0	-0.007	-0.001	35.150	-0.003	-0.003	0.000	0.000	0.000	0.000
223	X	333	LYS	1	0.948	0.991	30.817	-0.086	-0.086	0.000	0.000	0.000	0.000
224	X	334	TYR	0	-0.024	-0.013	35.209	-0.001	-0.001	0.000	0.000	0.000	0.000
225	X	335	LEU	0	-0.043	-0.018	37.609	-0.003	-0.003	0.000	0.000	0.000	0.000
226	X	336	ILE	0	-0.026	0.007	37.433	-0.002	-0.002	0.000	0.000	0.000	0.000
227	X	337	ARG	1	0.881	0.937	38.402	-0.059	-0.059	0.000	0.000	0.000	0.000
228	X	338	PRO	0	0.057	0.033	40.240	-0.002	-0.002	0.000	0.000	0.000	0.000
229	X	339	GLN	0	-0.050	-0.028	43.441	0.003	0.003	0.000	0.000	0.000	0.000
230	X	340	PRO	0	0.035	0.004	45.635	-0.001	-0.001	0.000	0.000	0.000	0.000
231	X	341	TRP	0	-0.014	-0.011	46.698	-0.001	-0.001	0.000	0.000	0.000	0.000
232	X	342	LEU	0	-0.030	-0.002	44.516	-0.002	-0.002	0.000	0.000	0.000	0.000
233	X	343	GLU	-1	-0.896	-0.965	41.187	0.046	0.046	0.000	0.000	0.000	0.000
234	X	344	LYS	1	1.010	1.010	43.478	-0.026	-0.026	0.000	0.000	0.000	0.000
235	X	345	GLU	-1	-0.734	-0.872	45.903	0.018	0.018	0.000	0.000	0.000	0.000
236	X	346	ILE	0	-0.010	0.003	40.402	-0.003	-0.003	0.000	0.000	0.000	0.000
237	X	347	GLU	-1	-0.941	-0.960	41.000	0.033	0.033	0.000	0.000	0.000	0.000
238	X	348	GLU	-1	-0.925	-0.969	42.829	0.019	0.019	0.000	0.000	0.000	0.000
239	X	349	ALA	0	-0.009	-0.006	44.563	-0.003	-0.003	0.000	0.000	0.000	0.000
240	X	350	THR	0	-0.001	-0.006	39.048	-0.002	-0.002	0.000	0.000	0.000	0.000
241	X	351	LYS	1	0.908	0.955	41.877	-0.020	-0.020	0.000	0.000	0.000	0.000
242	X	352	LYS	1	0.894	0.951	43.711	-0.011	-0.011	0.000	0.000	0.000	0.000
243	X	353	LEU	0	-0.063	-0.024	43.210	-0.002	-0.002	0.000	0.000	0.000	0.000
244	X	354	GLY	0	0.019	0.018	42.341	-0.002	-0.002	0.000	0.000	0.000	0.000
245	X	355	PHE	0	-0.032	-0.014	34.997	-0.002	-0.002	0.000	0.000	0.000	0.000
246	X	356	LYS	1	0.962	0.980	35.419	0.007	0.007	0.000	0.000	0.000	0.000
247	X	357	HIS	1	0.849	0.929	30.371	-0.018	-0.018	0.000	0.000	0.000	0.000
248	X	358	PRO	0	-0.006	0.000	29.371	0.000	0.000	0.000	0.000	0.000	0.000
249	X	359	VAL	0	-0.009	-0.031	31.369	-0.002	-0.002	0.000	0.000	0.000	0.000
250	X	360	ILE	0	-0.017	0.007	30.824	0.002	0.002	0.000	0.000	0.000	0.000
251	X	361	GLY	0	0.004	0.000	33.610	0.001	0.001	0.000	0.000	0.000	0.000
252	X	362	VAL	0	0.004	0.006	35.453	-0.002	-0.002	0.000	0.000	0.000	0.000
253	X	363	HIS	0	0.003	-0.010	38.192	0.003	0.003	0.000	0.000	0.000	0.000
254	X	364	VAL	0	-0.010	0.001	40.548	-0.001	-0.001	0.000	0.000	0.000	0.000
255	X	365	ARG	1	0.891	0.951	43.446	-0.006	-0.006	0.000	0.000	0.000	0.000
256	X	366	ARG	1	0.987	0.986	45.523	0.009	0.009	0.000	0.000	0.000	0.000
257	X	367	THR	0	-0.205	-0.146	48.841	0.001	0.001	0.000	0.000	0.000	0.000
258	X	368	ASP	-1	-0.776	-0.825	47.999	-0.004	-0.004	0.000	0.000	0.000	0.000
259	X	369	LYS	1	0.860	0.903	49.634	0.006	0.006	0.000	0.000	0.000	0.000
260	X	370	VAL	0	0.001	0.009	50.865	0.001	0.001	0.000	0.000	0.000	0.000
261	X	371	GLY	0	-0.016	-0.006	51.265	-0.001	-0.001	0.000	0.000	0.000	0.000
262	X	372	THR	0	0.005	-0.018	48.928	0.000	0.000	0.000	0.000	0.000	0.000
263	X	373	GLU	-1	-0.983	-1.008	50.045	-0.016	-0.016	0.000	0.000	0.000	0.000
264	X	374	ALA	0	-0.020	0.019	48.076	-0.001	-0.001	0.000	0.000	0.000	0.000
265	X	375	ALA	0	-0.062	-0.062	44.383	0.000	0.000	0.000	0.000	0.000	0.000
266	X	376	PHE	0	0.159	0.038	40.001	-0.002	-0.002	0.000	0.000	0.000	0.000
267	X	377	HIS	0	-0.155	-0.055	42.455	0.003	0.003	0.000	0.000	0.000	0.000
268	X	378	PRO	0	-0.009	0.015	44.116	0.002	0.002	0.000	0.000	0.000	0.000
269	X	379	ILE	0	0.024	0.001	42.601	-0.001	-0.001	0.000	0.000	0.000	0.000
270	X	380	GLU	-1	-0.815	-0.917	41.680	-0.024	-0.024	0.000	0.000	0.000	0.000
271	X	381	GLU	-1	-0.776	-0.838	39.328	-0.025	-0.025	0.000	0.000	0.000	0.000
272	X	382	TYR	0	-0.018	-0.012	38.000	-0.001	-0.001	0.000	0.000	0.000	0.000
273	X	383	MET	0	-0.041	-0.033	36.719	-0.002	-0.002	0.000	0.000	0.000	0.000
274	X	384	VAL	0	0.033	0.033	35.018	-0.003	-0.003	0.000	0.000	0.000	0.000
275	X	385	HIS	1	0.951	0.973	31.871	0.032	0.032	0.000	0.000	0.000	0.000
276	X	386	VAL	0	-0.027	0.000	31.796	-0.002	-0.002	0.000	0.000	0.000	0.000
277	X	387	GLU	-1	-0.835	-0.919	32.625	-0.048	-0.048	0.000	0.000	0.000	0.000
278	X	388	GLU	-1	-0.922	-0.942	28.723	-0.069	-0.069	0.000	0.000	0.000	0.000
279	X	389	HIS	0	0.009	0.002	25.253	-0.005	-0.005	0.000	0.000	0.000	0.000
280	X	390	PHE	0	0.032	-0.005	27.861	-0.002	-0.002	0.000	0.000	0.000	0.000
281	X	391	GLN	0	-0.029	-0.026	28.959	-0.004	-0.004	0.000	0.000	0.000	0.000
282	X	392	LEU	0	-0.023	-0.015	21.840	-0.008	-0.008	0.000	0.000	0.000	0.000
283	X	393	LEU	0	-0.038	-0.027	24.273	-0.008	-0.008	0.000	0.000	0.000	0.000
284	X	394	ALA	0	-0.004	0.001	25.267	-0.002	-0.002	0.000	0.000	0.000	0.000
285	X	395	ARG	1	0.886	0.954	22.302	0.140	0.140	0.000	0.000	0.000	0.000
286	X	396	ARG	1	0.915	0.973	20.180	0.057	0.057	0.000	0.000	0.000	0.000
287	X	397	MET	0	-0.009	0.003	22.324	0.009	0.009	0.000	0.000	0.000	0.000
288	X	398	GLN	0	-0.021	-0.005	25.406	-0.004	-0.004	0.000	0.000	0.000	0.000
289	X	399	VAL	0	0.026	0.003	29.053	0.007	0.007	0.000	0.000	0.000	0.000
290	X	400	ASP	-1	-0.916	-0.953	31.450	-0.022	-0.022	0.000	0.000	0.000	0.000
291	X	401	LYS	1	0.901	0.951	34.738	0.022	0.022	0.000	0.000	0.000	0.000
292	X	402	LYS	1	0.870	0.955	33.743	0.043	0.043	0.000	0.000	0.000	0.000
293	X	403	ARG	1	0.943	0.997	35.286	0.013	0.013	0.000	0.000	0.000	0.000
294	X	404	VAL	0	0.021	0.013	35.653	0.000	0.000	0.000	0.000	0.000	0.000
295	X	405	TYR	0	-0.031	-0.017	37.580	0.002	0.002	0.000	0.000	0.000	0.000
296	X	406	LEU	0	0.010	0.003	39.272	0.000	0.000	0.000	0.000	0.000	0.000
297	X	407	ALA	0	0.016	0.022	41.645	0.002	0.002	0.000	0.000	0.000	0.000
298	X	408	THR	0	0.004	-0.009	43.240	-0.001	-0.001	0.000	0.000	0.000	0.000
299	X	409	ASP	-1	-0.917	-0.943	46.237	0.001	0.001	0.000	0.000	0.000	0.000
300	X	410	ASP	-1	-0.760	-0.852	49.331	-0.006	-0.006	0.000	0.000	0.000	0.000
301	X	411	PRO	0	-0.001	-0.004	50.198	-0.001	-0.001	0.000	0.000	0.000	0.000
302	X	412	SER	0	-0.139	-0.111	52.161	-0.001	-0.001	0.000	0.000	0.000	0.000
303	X	413	LEU	0	0.085	0.042	45.133	-0.001	-0.001	0.000	0.000	0.000	0.000
304	X	414	LEU	0	0.032	0.022	45.946	-0.002	-0.002	0.000	0.000	0.000	0.000
305	X	415	LYS	1	0.932	0.955	48.280	0.009	0.009	0.000	0.000	0.000	0.000
306	X	416	GLU	-1	-0.865	-0.944	48.562	-0.016	-0.016	0.000	0.000	0.000	0.000
307	X	417	ALA	0	0.031	0.014	44.242	-0.002	-0.002	0.000	0.000	0.000	0.000
308	X	418	LYS	1	0.921	0.959	45.526	0.008	0.008	0.000	0.000	0.000	0.000
309	X	419	THR	0	-0.063	-0.014	46.952	-0.001	-0.001	0.000	0.000	0.000	0.000
310	X	420	LYS	1	0.831	0.908	45.790	0.019	0.019	0.000	0.000	0.000	0.000
311	X	421	TYR	0	0.044	0.032	40.901	-0.001	-0.001	0.000	0.000	0.000	0.000
312	X	422	PRO	0	0.051	0.039	43.256	0.001	0.001	0.000	0.000	0.000	0.000
313	X	423	ASN	0	-0.055	-0.051	39.810	0.000	0.000	0.000	0.000	0.000	0.000
314	X	424	TYR	0	-0.046	-0.031	35.671	0.000	0.000	0.000	0.000	0.000	0.000
315	X	425	GLU	-1	-0.958	-0.970	39.792	-0.009	-0.009	0.000	0.000	0.000	0.000
316	X	426	PHE	0	-0.034	-0.024	40.362	0.001	0.001	0.000	0.000	0.000	0.000
317	X	427	ILE	0	-0.035	-0.007	39.600	0.001	0.001	0.000	0.000	0.000	0.000
318	X	428	SER	0	0.005	-0.031	42.709	-0.001	-0.001	0.000	0.000	0.000	0.000
319	X	429	ASP	-1	-0.805	-0.868	45.083	0.010	0.010	0.000	0.000	0.000	0.000
320	X	430	ASN	0	-0.021	-0.017	46.871	0.001	0.001	0.000	0.000	0.000	0.000
321	X	431	SER	0	-0.127	-0.083	49.557	0.000	0.000	0.000	0.000	0.000	0.000
322	X	432	ILE	0	0.067	0.032	51.637	0.000	0.000	0.000	0.000	0.000	0.000
323	X	433	SER	0	-0.078	-0.094	54.024	0.000	0.000	0.000	0.000	0.000	0.000
324	X	434	TRP	0	-0.074	-0.041	47.635	0.000	0.000	0.000	0.000	0.000	0.000
325	X	435	SER	0	-0.028	-0.003	50.573	-0.002	-0.002	0.000	0.000	0.000	0.000
326	X	436	ALA	0	-0.010	-0.004	52.673	-0.001	-0.001	0.000	0.000	0.000	0.000
327	X	437	GLY	0	0.019	-0.003	55.219	0.000	0.000	0.000	0.000	0.000	0.000
328	X	438	LEU	0	-0.055	-0.033	56.410	0.000	0.000	0.000	0.000	0.000	0.000
329	X	439	HIS	0	0.043	0.004	52.477	0.001	0.001	0.000	0.000	0.000	0.000
330	X	440	ASN	0	-0.014	0.004	55.131	0.001	0.001	0.000	0.000	0.000	0.000
331	X	441	ARG	1	0.953	0.977	56.768	-0.017	-0.017	0.000	0.000	0.000	0.000
332	X	442	TYR	0	-0.045	0.005	53.678	0.000	0.000	0.000	0.000	0.000	0.000
333	X	443	THR	0	-0.137	-0.118	51.138	0.000	0.000	0.000	0.000	0.000	0.000
334	X	444	GLU	-1	-0.830	-0.909	54.484	0.012	0.012	0.000	0.000	0.000	0.000
335	X	445	ASN	0	0.063	0.075	53.235	0.001	0.001	0.000	0.000	0.000	0.000
336	X	446	SER	0	-0.011	-0.015	52.448	-0.001	-0.001	0.000	0.000	0.000	0.000
337	X	447	LEU	0	-0.023	-0.027	47.744	0.000	0.000	0.000	0.000	0.000	0.000
338	X	448	ARG	1	0.883	0.999	48.303	-0.011	-0.011	0.000	0.000	0.000	0.000
339	X	449	GLY	0	0.087	0.038	47.386	0.001	0.001	0.000	0.000	0.000	0.000
340	X	450	VAL	0	-0.014	0.003	44.995	0.000	0.000	0.000	0.000	0.000	0.000
341	X	451	ILE	0	-0.012	-0.006	43.490	0.001	0.001	0.000	0.000	0.000	0.000
342	X	452	LEU	0	-0.001	0.002	42.372	0.002	0.002	0.000	0.000	0.000	0.000
343	X	453	ASP	-1	-0.822	-0.914	41.592	0.008	0.008	0.000	0.000	0.000	0.000
344	X	454	ILE	0	-0.062	-0.033	38.696	0.000	0.000	0.000	0.000	0.000	0.000
345	X	455	HIS	0	0.007	0.015	37.959	0.004	0.004	0.000	0.000	0.000	0.000
346	X	456	PHE	0	0.007	0.009	36.852	0.002	0.002	0.000	0.000	0.000	0.000
347	X	457	LEU	0	-0.037	-0.012	36.180	-0.002	-0.002	0.000	0.000	0.000	0.000
348	X	458	SER	0	-0.092	-0.069	33.625	0.000	0.000	0.000	0.000	0.000	0.000
349	X	459	GLN	0	-0.008	-0.011	32.238	0.002	0.002	0.000	0.000	0.000	0.000
350	X	460	ALA	0	-0.063	-0.013	31.919	0.000	0.000	0.000	0.000	0.000	0.000
351	X	461	ASP	-1	-0.816	-0.897	27.649	0.006	0.006	0.000	0.000	0.000	0.000
352	X	462	PHE	0	-0.016	-0.011	26.978	-0.002	-0.002	0.000	0.000	0.000	0.000
353	X	463	LEU	0	0.021	0.012	29.666	0.002	0.002	0.000	0.000	0.000	0.000
354	X	464	VAL	0	-0.007	-0.002	32.421	-0.002	-0.002	0.000	0.000	0.000	0.000
355	X	465	CYS	0	-0.053	-0.013	34.762	0.005	0.005	0.000	0.000	0.000	0.000
356	X	466	THR	0	0.047	0.024	37.245	-0.003	-0.003	0.000	0.000	0.000	0.000
357	X	467	PHE	0	0.089	0.039	31.637	0.004	0.004	0.000	0.000	0.000	0.000
358	X	468	SER	0	-0.037	0.014	37.463	0.005	0.005	0.000	0.000	0.000	0.000
359	X	469	SER	0	-0.079	-0.041	40.313	0.003	0.003	0.000	0.000	0.000	0.000
360	X	470	GLN	0	0.035	-0.010	40.154	0.003	0.003	0.000	0.000	0.000	0.000
361	X	471	VAL	0	0.007	-0.002	40.230	0.002	0.002	0.000	0.000	0.000	0.000
362	X	473	ARG	1	0.937	0.957	35.600	-0.012	-0.012	0.000	0.000	0.000	0.000
363	X	474	VAL	0	-0.045	0.001	35.486	0.004	0.004	0.000	0.000	0.000	0.000
364	X	475	ALA	0	0.009	-0.011	35.674	0.004	0.004	0.000	0.000	0.000	0.000
365	X	476	TYR	0	-0.006	-0.015	27.401	0.005	0.005	0.000	0.000	0.000	0.000
366	X	477	GLU	-1	-0.735	-0.864	31.091	0.038	0.038	0.000	0.000	0.000	0.000
367	X	478	ILE	0	-0.006	-0.013	31.550	0.007	0.007	0.000	0.000	0.000	0.000
368	X	479	MET	0	0.045	0.048	27.905	0.005	0.005	0.000	0.000	0.000	0.000
369	X	480	GLN	0	-0.046	-0.022	26.227	0.012	0.012	0.000	0.000	0.000	0.000
370	X	481	THR	0	-0.129	-0.071	26.959	0.011	0.011	0.000	0.000	0.000	0.000
371	X	482	LEU	0	-0.098	-0.056	28.461	0.006	0.006	0.000	0.000	0.000	0.000
372	X	483	HIS	0	-0.001	0.010	23.466	0.003	0.003	0.000	0.000	0.000	0.000
373	X	484	PRO	0	-0.027	-0.015	19.543	0.003	0.003	0.000	0.000	0.000	0.000
374	X	485	ASP	-1	-0.780	-0.898	19.550	0.063	0.063	0.000	0.000	0.000	0.000
375	X	486	ALA	0	0.010	0.032	21.617	-0.014	-0.014	0.000	0.000	0.000	0.000
376	X	487	SER	0	0.009	0.025	22.236	-0.014	-0.014	0.000	0.000	0.000	0.000
377	X	488	ALA	0	0.015	0.005	22.449	-0.007	-0.007	0.000	0.000	0.000	0.000
378	X	489	ASN	0	-0.052	-0.041	24.330	-0.008	-0.008	0.000	0.000	0.000	0.000
379	X	490	PHE	0	-0.030	-0.014	26.359	0.002	0.002	0.000	0.000	0.000	0.000
380	X	491	HIS	0	0.021	0.001	29.024	-0.005	-0.005	0.000	0.000	0.000	0.000
381	X	492	SER	0	-0.034	-0.041	31.593	0.002	0.002	0.000	0.000	0.000	0.000
382	X	493	LEU	0	-0.015	-0.012	34.547	-0.003	-0.003	0.000	0.000	0.000	0.000
383	X	494	ASP	-1	-0.731	-0.837	37.117	-0.006	-0.006	0.000	0.000	0.000	0.000
384	X	495	ASP	-1	-0.918	-0.965	36.203	-0.002	-0.002	0.000	0.000	0.000	0.000
385	X	496	ILE	0	0.025	0.033	31.435	-0.001	-0.001	0.000	0.000	0.000	0.000
386	X	497	TYR	0	-0.020	-0.045	31.023	0.003	0.003	0.000	0.000	0.000	0.000
387	X	498	TYR	0	-0.040	-0.022	32.977	0.001	0.001	0.000	0.000	0.000	0.000
388	X	499	PHE	0	0.010	0.001	35.443	0.002	0.002	0.000	0.000	0.000	0.000
389	X	500	GLY	0	-0.027	-0.026	37.437	-0.001	-0.001	0.000	0.000	0.000	0.000
390	X	501	GLY	0	0.035	0.009	41.206	0.002	0.002	0.000	0.000	0.000	0.000
391	X	502	GLN	0	0.065	0.068	35.319	0.004	0.004	0.000	0.000	0.000	0.000
392	X	503	ASN	0	-0.027	-0.027	36.622	-0.005	-0.005	0.000	0.000	0.000	0.000
393	X	504	ALA	0	-0.039	-0.026	36.673	-0.001	-0.001	0.000	0.000	0.000	0.000
394	X	505	HIS	0	0.006	-0.010	29.257	0.003	0.003	0.000	0.000	0.000	0.000
395	X	506	ASN	0	-0.018	-0.001	32.264	-0.008	-0.008	0.000	0.000	0.000	0.000
396	X	507	GLN	0	0.070	0.028	28.043	0.000	0.000	0.000	0.000	0.000	0.000
397	X	508	ILE	0	-0.040	-0.025	26.163	0.003	0.003	0.000	0.000	0.000	0.000
398	X	509	ALA	0	0.058	0.018	26.767	-0.005	-0.005	0.000	0.000	0.000	0.000
399	X	510	ILE	0	-0.067	-0.028	21.868	0.005	0.005	0.000	0.000	0.000	0.000
400	X	511	TYR	0	-0.006	-0.015	20.326	-0.007	-0.007	0.000	0.000	0.000	0.000
401	X	512	ALA	0	0.044	0.032	26.467	0.004	0.004	0.000	0.000	0.000	0.000
402	X	513	HIS	0	-0.126	-0.076	30.094	-0.009	-0.009	0.000	0.000	0.000	0.000
403	X	514	GLN	0	0.038	0.012	32.577	0.001	0.001	0.000	0.000	0.000	0.000
404	X	515	PRO	0	-0.060	-0.025	35.814	-0.003	-0.003	0.000	0.000	0.000	0.000
405	X	516	ARG	1	0.945	0.985	34.795	0.054	0.054	0.000	0.000	0.000	0.000
406	X	517	THR	0	0.025	0.013	39.549	0.000	0.000	0.000	0.000	0.000	0.000
407	X	518	ALA	0	-0.031	-0.027	41.403	0.000	0.000	0.000	0.000	0.000	0.000
408	X	519	ASP	-1	-0.905	-0.949	41.092	-0.028	-0.028	0.000	0.000	0.000	0.000
409	X	520	GLU	-1	-0.770	-0.880	37.048	-0.040	-0.040	0.000	0.000	0.000	0.000
410	X	521	ILE	0	-0.105	-0.049	35.185	0.002	0.002	0.000	0.000	0.000	0.000
411	X	522	PRO	0	0.006	-0.002	35.960	-0.003	-0.003	0.000	0.000	0.000	0.000
412	X	523	MET	0	-0.064	-0.031	29.814	0.005	0.005	0.000	0.000	0.000	0.000
413	X	524	GLU	-1	-0.891	-0.943	31.605	-0.038	-0.038	0.000	0.000	0.000	0.000
414	X	525	PRO	0	-0.019	-0.018	26.571	0.003	0.003	0.000	0.000	0.000	0.000
415	X	526	GLY	0	-0.036	-0.014	28.195	0.003	0.003	0.000	0.000	0.000	0.000
416	X	527	ASP	-1	-0.829	-0.923	29.405	-0.009	-0.009	0.000	0.000	0.000	0.000
417	X	528	ILE	0	-0.009	-0.008	30.989	0.000	0.000	0.000	0.000	0.000	0.000
418	X	529	ILE	0	0.015	-0.002	31.510	-0.001	-0.001	0.000	0.000	0.000	0.000
419	X	530	GLY	0	-0.061	-0.021	32.908	0.003	0.003	0.000	0.000	0.000	0.000
420	X	531	VAL	0	-0.003	0.017	31.417	-0.003	-0.003	0.000	0.000	0.000	0.000
421	X	532	ALA	0	-0.055	-0.043	34.536	0.003	0.003	0.000	0.000	0.000	0.000
422	X	533	GLY	0	0.031	0.010	35.057	0.002	0.002	0.000	0.000	0.000	0.000
423	X	534	ASN	0	-0.006	0.006	29.433	-0.004	-0.004	0.000	0.000	0.000	0.000
424	X	535	HIS	0	0.055	0.007	33.351	0.003	0.003	0.000	0.000	0.000	0.000
425	X	536	TRP	0	-0.064	-0.026	29.482	-0.002	-0.002	0.000	0.000	0.000	0.000
426	X	537	ASP	-1	-0.788	-0.887	32.726	-0.044	-0.044	0.000	0.000	0.000	0.000
427	X	538	GLY	0	-0.033	-0.009	29.710	-0.004	-0.004	0.000	0.000	0.000	0.000
428	X	539	TYR	0	-0.072	-0.036	30.675	-0.002	-0.002	0.000	0.000	0.000	0.000
429	X	540	SER	0	0.032	0.024	31.064	0.003	0.003	0.000	0.000	0.000	0.000
430	X	541	LYS	1	0.967	1.003	33.428	0.009	0.009	0.000	0.000	0.000	0.000
431	X	542	GLY	0	0.036	0.004	35.938	0.003	0.003	0.000	0.000	0.000	0.000
432	X	543	VAL	0	-0.062	-0.027	36.972	-0.001	-0.001	0.000	0.000	0.000	0.000
433	X	544	ASN	0	0.019	-0.009	35.940	0.005	0.005	0.000	0.000	0.000	0.000
434	X	545	ARG	1	0.890	0.921	36.286	-0.006	-0.006	0.000	0.000	0.000	0.000
435	X	546	LYS	1	0.938	0.988	35.313	0.011	0.011	0.000	0.000	0.000	0.000
436	X	547	LEU	0	-0.011	-0.021	38.618	0.000	0.000	0.000	0.000	0.000	0.000
437	X	548	GLY	0	-0.016	0.018	41.021	0.000	0.000	0.000	0.000	0.000	0.000
438	X	549	ARG	1	0.932	0.969	41.068	0.017	0.017	0.000	0.000	0.000	0.000
439	X	550	THR	0	-0.013	-0.016	40.245	0.001	0.001	0.000	0.000	0.000	0.000
440	X	551	GLY	0	0.001	-0.002	39.276	0.000	0.000	0.000	0.000	0.000	0.000
441	X	552	LEU	0	0.023	0.015	36.703	0.002	0.002	0.000	0.000	0.000	0.000
442	X	553	TYR	0	0.000	-0.003	30.335	0.000	0.000	0.000	0.000	0.000	0.000
443	X	554	PRO	0	0.034	0.015	29.202	0.000	0.000	0.000	0.000	0.000	0.000
444	X	555	SER	0	0.000	-0.022	27.709	0.003	0.003	0.000	0.000	0.000	0.000
445	X	556	TYR	0	0.007	0.000	23.451	0.004	0.004	0.000	0.000	0.000	0.000
446	X	557	LYS	1	0.861	0.948	24.153	0.059	0.059	0.000	0.000	0.000	0.000
447	X	558	VAL	0	0.028	0.035	25.928	0.005	0.005	0.000	0.000	0.000	0.000
448	X	559	ARG	1	0.938	0.976	21.511	-0.014	-0.014	0.000	0.000	0.000	0.000
449	X	560	GLU	-1	-0.774	-0.875	23.739	0.011	0.011	0.000	0.000	0.000	0.000
450	X	561	LYS	1	0.825	0.930	24.323	-0.028	-0.028	0.000	0.000	0.000	0.000
451	X	562	ILE	0	0.042	0.013	23.605	0.000	0.000	0.000	0.000	0.000	0.000
452	X	563	GLU	-1	-0.864	-0.925	26.492	0.040	0.040	0.000	0.000	0.000	0.000
453	X	564	THR	0	-0.005	-0.007	26.863	0.006	0.006	0.000	0.000	0.000	0.000
454	X	565	VAL	0	0.017	0.001	30.058	-0.006	-0.006	0.000	0.000	0.000	0.000
455	X	566	LYS	1	0.975	1.006	32.230	-0.082	-0.082	0.000	0.000	0.000	0.000
456	X	567	TYR	0	0.004	-0.012	33.033	-0.004	-0.004	0.000	0.000	0.000	0.000
457	X	568	PRO	0	-0.021	0.018	34.566	0.005	0.005	0.000	0.000	0.000	0.000
458	X	569	THR	0	-0.010	-0.018	32.224	0.004	0.004	0.000	0.000	0.000	0.000
459	X	570	TYR	0	-0.046	-0.054	33.270	0.004	0.004	0.000	0.000	0.000	0.000
460	X	571	PRO	0	-0.021	0.014	33.834	0.003	0.003	0.000	0.000	0.000	0.000
461	X	572	GLU	-1	-0.953	-0.987	34.693	0.118	0.118	0.000	0.000	0.000	0.000

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