FMO DATABASE

FMODB ID: MLKYZ

Calculation Name: 6JTD-A-Xray547

Preferred Name:

Target Type:

Ligand Name: uridine-5'-diphosphate | 1,2-ethanediol

Ligand 3-letter code: UDP | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6JTD

Chain ID: A

ChEMBL ID:

UniProt ID: A0A4Y5

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	477
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9534825.400157
FMO2-HF: Nuclear repulsion	9348014.872738
FMO2-HF: Total energy	-186810.527419
FMO2-MP2: Total energy	-187354.62613

3D Structure Molmil

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(A:5:ASN)

Summations of interaction energy for fragment #1(A:5:ASN)

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.
-102.589	-98.817	9.88	-5.483	-8.169	0.007

Interaction energy analysis for fragmet #1(A:5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.872 / q_NPA : 0.920

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	7	ASN	0	0.016	0.011	1.947	-0.448	-0.018	7.788	-3.745	-4.473	0.019
4	A	8	SER	0	-0.054	-0.015	2.493	-13.105	-9.964	2.072	-1.666	-3.547	-0.012
5	A	9	THR	0	0.024	-0.001	4.124	-1.368	-1.167	0.020	-0.072	-0.149	0.000
6	A	10	SER	0	0.002	0.014	7.190	-2.192	-2.192	0.000	0.000	0.000	0.000
7	A	11	LYS	1	0.837	0.906	8.172	31.787	31.787	0.000	0.000	0.000	0.000
8	A	12	PRO	0	0.035	0.034	10.848	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	13	HIS	0	0.009	-0.013	13.360	-0.946	-0.946	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.015	0.001	15.220	1.143	1.143	0.000	0.000	0.000	0.000
11	A	15	PHE	0	0.036	0.000	16.863	-0.152	-0.152	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.006	-0.004	20.697	0.661	0.661	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.007	0.000	23.743	-0.158	-0.158	0.000	0.000	0.000	0.000
14	A	18	ALA	0	-0.021	-0.007	26.846	0.350	0.350	0.000	0.000	0.000	0.000
15	A	19	SER	0	0.004	-0.024	29.498	0.068	0.068	0.000	0.000	0.000	0.000
16	A	20	PRO	0	0.025	0.013	32.921	0.011	0.011	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.010	0.004	34.844	0.237	0.237	0.000	0.000	0.000	0.000
18	A	22	MET	0	0.002	-0.011	33.720	-0.296	-0.296	0.000	0.000	0.000	0.000
19	A	23	GLY	0	-0.031	-0.008	33.781	-0.184	-0.184	0.000	0.000	0.000	0.000
20	A	24	HIS	1	0.838	0.932	32.384	9.278	9.278	0.000	0.000	0.000	0.000
21	A	25	LEU	0	0.060	0.031	27.519	-0.207	-0.207	0.000	0.000	0.000	0.000
22	A	26	ILE	0	0.010	0.004	28.841	-0.383	-0.383	0.000	0.000	0.000	0.000
23	A	27	PRO	0	0.003	0.009	29.318	-0.329	-0.329	0.000	0.000	0.000	0.000
24	A	28	PHE	0	0.042	0.007	26.410	-0.252	-0.252	0.000	0.000	0.000	0.000
25	A	29	LEU	0	-0.017	0.009	24.468	-0.603	-0.603	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.858	-0.905	24.296	-12.382	-12.382	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.007	-0.007	24.558	-0.328	-0.328	0.000	0.000	0.000	0.000
28	A	32	SER	0	0.013	-0.017	20.912	-0.547	-0.547	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.918	0.975	20.167	12.284	12.284	0.000	0.000	0.000	0.000
30	A	34	ARG	1	0.818	0.890	20.694	10.863	10.863	0.000	0.000	0.000	0.000
31	A	35	LEU	0	0.019	0.008	19.828	-0.397	-0.397	0.000	0.000	0.000	0.000
32	A	36	VAL	0	0.031	0.025	14.955	-0.534	-0.534	0.000	0.000	0.000	0.000
33	A	37	THR	0	-0.074	-0.044	16.385	-0.676	-0.676	0.000	0.000	0.000	0.000
34	A	38	LEU	0	-0.025	-0.006	18.420	0.065	0.065	0.000	0.000	0.000	0.000
35	A	39	ASN	0	-0.058	-0.028	13.600	-1.445	-1.445	0.000	0.000	0.000	0.000
36	A	40	THR	0	-0.027	-0.033	13.044	-2.318	-2.318	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.015	-0.006	13.767	-0.909	-0.909	0.000	0.000	0.000	0.000
38	A	42	GLN	0	-0.041	-0.016	9.799	-2.459	-2.459	0.000	0.000	0.000	0.000
39	A	43	VAL	0	0.004	-0.003	13.288	1.618	1.618	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.005	0.007	16.295	-0.766	-0.766	0.000	0.000	0.000	0.000
41	A	45	LEU	0	-0.059	-0.020	18.197	0.883	0.883	0.000	0.000	0.000	0.000
42	A	46	PHE	0	0.020	-0.006	19.726	0.146	0.146	0.000	0.000	0.000	0.000
43	A	47	ILE	0	-0.011	-0.016	24.202	0.506	0.506	0.000	0.000	0.000	0.000
44	A	48	VAL	0	0.013	0.015	27.372	0.043	0.043	0.000	0.000	0.000	0.000
45	A	49	SER	0	-0.023	-0.022	30.764	0.137	0.137	0.000	0.000	0.000	0.000
46	A	50	ASN	0	-0.030	-0.026	33.425	-0.053	-0.053	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.792	-0.880	36.144	-7.992	-7.992	0.000	0.000	0.000	0.000
48	A	52	ALA	0	-0.028	-0.008	33.315	-0.311	-0.311	0.000	0.000	0.000	0.000
49	A	53	THR	0	0.063	0.041	34.015	0.139	0.139	0.000	0.000	0.000	0.000
50	A	54	LYS	1	0.889	0.943	32.045	9.489	9.489	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.038	0.022	33.208	-0.292	-0.292	0.000	0.000	0.000	0.000
52	A	56	ARG	1	0.793	0.873	29.255	10.287	10.287	0.000	0.000	0.000	0.000
53	A	57	SER	0	-0.017	-0.025	29.346	-0.397	-0.397	0.000	0.000	0.000	0.000
54	A	58	HIS	0	0.043	0.019	28.249	-0.635	-0.635	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.012	0.010	28.250	-0.334	-0.334	0.000	0.000	0.000	0.000
56	A	60	MET	0	-0.004	0.012	25.128	-0.179	-0.179	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.844	-0.914	23.049	-14.631	-14.631	0.000	0.000	0.000	0.000
58	A	62	SER	0	-0.047	-0.043	23.091	-0.489	-0.489	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.077	-0.055	22.688	-0.290	-0.290	0.000	0.000	0.000	0.000
60	A	64	ASN	0	0.014	0.006	18.772	-0.867	-0.867	0.000	0.000	0.000	0.000
61	A	65	ASN	0	-0.019	-0.002	18.068	-1.566	-1.566	0.000	0.000	0.000	0.000
62	A	66	PHE	0	-0.051	-0.013	18.910	-0.093	-0.093	0.000	0.000	0.000	0.000
63	A	67	HIS	0	0.006	-0.015	12.425	-0.265	-0.265	0.000	0.000	0.000	0.000
64	A	68	PRO	0	-0.009	-0.009	10.637	0.181	0.181	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.838	-0.893	9.392	-33.106	-33.106	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.059	-0.034	12.142	1.262	1.262	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.864	-0.902	15.191	-19.359	-19.359	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.048	-0.032	17.000	1.045	1.045	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.003	-0.004	19.808	-0.044	-0.044	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.783	-0.852	22.406	-10.625	-10.625	0.000	0.000	0.000	0.000
71	A	75	LEU	0	-0.025	-0.018	24.573	-0.264	-0.264	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.033	-0.055	27.812	0.499	0.499	0.000	0.000	0.000	0.000
73	A	77	PRO	0	0.007	0.022	31.272	-0.056	-0.056	0.000	0.000	0.000	0.000
74	A	78	ALA	0	-0.001	-0.020	32.494	0.243	0.243	0.000	0.000	0.000	0.000
75	A	79	ASN	0	-0.005	0.009	34.109	0.247	0.247	0.000	0.000	0.000	0.000
76	A	80	LEU	0	0.041	0.029	35.603	0.122	0.122	0.000	0.000	0.000	0.000
77	A	81	SER	0	-0.032	-0.018	39.038	0.203	0.203	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.867	-0.919	42.576	-6.835	-6.835	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.007	-0.004	38.523	0.100	0.100	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.055	-0.034	39.776	0.065	0.065	0.000	0.000	0.000	0.000
81	A	85	SER	0	-0.013	-0.020	43.390	0.157	0.157	0.000	0.000	0.000	0.000
82	A	86	THR	0	-0.063	-0.027	45.564	0.139	0.139	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.927	-0.954	47.423	-6.209	-6.209	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.021	0.009	46.839	0.010	0.010	0.000	0.000	0.000	0.000
85	A	89	THR	0	-0.031	-0.052	47.101	-0.119	-0.119	0.000	0.000	0.000	0.000
86	A	90	VAL	0	-0.017	-0.010	42.480	-0.118	-0.118	0.000	0.000	0.000	0.000
87	A	91	PHE	0	-0.010	-0.007	42.388	-0.193	-0.193	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.997	1.001	42.031	6.691	6.691	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.846	0.908	42.052	6.901	6.901	0.000	0.000	0.000	0.000
90	A	94	ILE	0	-0.003	0.009	36.889	-0.187	-0.187	0.000	0.000	0.000	0.000
91	A	95	PHE	0	0.018	0.026	37.200	-0.269	-0.269	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.006	0.008	37.516	-0.188	-0.188	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.021	-0.015	35.173	-0.135	-0.135	0.000	0.000	0.000	0.000
94	A	98	THR	0	0.001	-0.020	32.159	-0.328	-0.328	0.000	0.000	0.000	0.000
95	A	99	GLN	0	-0.057	-0.050	33.172	-0.147	-0.147	0.000	0.000	0.000	0.000
96	A	100	ALA	0	-0.038	-0.014	34.659	-0.124	-0.124	0.000	0.000	0.000	0.000
97	A	101	ALA	0	0.024	0.021	30.027	-0.118	-0.118	0.000	0.000	0.000	0.000
98	A	102	ILE	0	-0.029	-0.007	29.531	-0.461	-0.461	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.982	0.987	29.267	9.339	9.339	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.883	-0.939	27.100	-11.211	-11.211	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.004	-0.004	23.666	-0.557	-0.557	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.778	-0.864	24.444	-11.302	-11.302	0.000	0.000	0.000	0.000
103	A	107	SER	0	-0.039	0.000	25.007	-0.492	-0.492	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.933	0.970	20.248	13.901	13.901	0.000	0.000	0.000	0.000
105	A	109	ILE	0	0.038	0.021	20.223	-0.845	-0.845	0.000	0.000	0.000	0.000
106	A	110	SER	0	-0.038	-0.041	20.786	-0.331	-0.331	0.000	0.000	0.000	0.000
107	A	111	SER	0	-0.120	-0.055	19.205	-0.328	-0.328	0.000	0.000	0.000	0.000
108	A	112	MET	0	-0.014	0.010	15.128	-0.584	-0.584	0.000	0.000	0.000	0.000
109	A	113	SER	0	-0.022	-0.010	13.031	0.701	0.701	0.000	0.000	0.000	0.000
110	A	114	THR	0	-0.050	-0.037	14.737	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	115	PRO	0	0.025	0.028	16.503	-0.539	-0.539	0.000	0.000	0.000	0.000
112	A	116	PRO	0	-0.010	-0.014	17.542	-0.609	-0.609	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.023	0.026	17.696	0.747	0.747	0.000	0.000	0.000	0.000
114	A	118	ALA	0	-0.022	-0.012	19.451	0.890	0.890	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.015	-0.002	21.290	-0.547	-0.547	0.000	0.000	0.000	0.000
116	A	120	ILE	0	-0.012	0.002	23.573	0.563	0.563	0.000	0.000	0.000	0.000
117	A	121	VAL	0	0.009	0.006	26.176	-0.134	-0.134	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.684	-0.796	29.202	-9.601	-9.601	0.000	0.000	0.000	0.000
119	A	123	VAL	0	0.013	-0.024	32.221	0.048	0.048	0.000	0.000	0.000	0.000
120	A	124	PHE	0	-0.036	-0.027	35.134	0.291	0.291	0.000	0.000	0.000	0.000
121	A	125	SER	0	0.007	-0.019	30.863	0.027	0.027	0.000	0.000	0.000	0.000
122	A	126	MET	0	-0.018	0.013	31.822	-0.267	-0.267	0.000	0.000	0.000	0.000
123	A	127	ASP	-1	-0.843	-0.907	33.744	-8.648	-8.648	0.000	0.000	0.000	0.000
124	A	128	ALA	0	0.020	0.011	28.421	-0.031	-0.031	0.000	0.000	0.000	0.000
125	A	129	PHE	0	-0.008	-0.010	29.633	-0.250	-0.250	0.000	0.000	0.000	0.000
126	A	130	PRO	0	0.028	0.004	30.945	-0.157	-0.157	0.000	0.000	0.000	0.000
127	A	131	VAL	0	-0.029	0.004	26.516	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	132	ALA	0	0.016	-0.001	26.376	-0.309	-0.309	0.000	0.000	0.000	0.000
129	A	133	ASP	-1	-0.833	-0.911	27.164	-10.321	-10.321	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.756	0.842	29.071	10.240	10.240	0.000	0.000	0.000	0.000
131	A	135	PHE	0	-0.033	-0.010	23.053	-0.134	-0.134	0.000	0.000	0.000	0.000
132	A	136	GLY	0	-0.014	0.006	24.176	-0.515	-0.515	0.000	0.000	0.000	0.000
133	A	137	ILE	0	-0.068	-0.015	22.275	-0.135	-0.135	0.000	0.000	0.000	0.000
134	A	138	LYS	1	0.859	0.927	24.310	11.797	11.797	0.000	0.000	0.000	0.000
135	A	139	LYS	1	0.860	0.923	25.392	9.768	9.768	0.000	0.000	0.000	0.000
136	A	140	TYR	0	-0.021	-0.019	24.837	0.608	0.608	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.008	-0.011	28.988	-0.080	-0.080	0.000	0.000	0.000	0.000
138	A	142	PHE	0	-0.024	-0.011	28.915	0.107	0.107	0.000	0.000	0.000	0.000
139	A	143	VAL	0	0.045	0.011	31.237	0.156	0.156	0.000	0.000	0.000	0.000
140	A	144	THR	0	-0.022	-0.013	32.315	0.032	0.032	0.000	0.000	0.000	0.000
141	A	145	LEU	0	-0.072	-0.040	34.828	0.102	0.102	0.000	0.000	0.000	0.000
142	A	146	ASN	0	0.007	0.002	37.894	-0.088	-0.088	0.000	0.000	0.000	0.000
143	A	147	ALA	0	0.046	0.002	40.628	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	148	TRP	0	-0.045	-0.030	41.781	0.065	0.065	0.000	0.000	0.000	0.000
145	A	149	PHE	0	0.050	0.019	40.214	0.105	0.105	0.000	0.000	0.000	0.000
146	A	150	LEU	0	0.015	0.025	38.164	0.044	0.044	0.000	0.000	0.000	0.000
147	A	151	ALA	0	0.026	0.023	42.103	0.038	0.038	0.000	0.000	0.000	0.000
148	A	152	LEU	0	0.019	0.006	45.382	0.114	0.114	0.000	0.000	0.000	0.000
149	A	153	THR	0	-0.022	-0.024	41.657	0.087	0.087	0.000	0.000	0.000	0.000
150	A	154	THR	0	-0.043	-0.005	43.242	-0.075	-0.075	0.000	0.000	0.000	0.000
151	A	155	TYR	0	-0.009	-0.035	44.936	0.056	0.056	0.000	0.000	0.000	0.000
152	A	156	VAL	0	0.012	0.020	46.757	0.152	0.152	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.902	0.941	44.043	7.366	7.366	0.000	0.000	0.000	0.000
154	A	158	THR	0	-0.064	-0.027	49.650	0.076	0.076	0.000	0.000	0.000	0.000
155	A	159	LEU	0	0.016	0.011	51.668	0.120	0.120	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.825	-0.883	52.373	-5.974	-5.974	0.000	0.000	0.000	0.000
157	A	161	ARG	1	0.870	0.945	50.870	6.285	6.285	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.866	-0.926	56.347	-5.736	-5.736	0.000	0.000	0.000	0.000
159	A	163	ILE	0	-0.026	-0.001	56.885	0.097	0.097	0.000	0.000	0.000	0.000
160	A	164	GLU	-1	-0.926	-0.940	59.089	-5.090	-5.090	0.000	0.000	0.000	0.000
161	A	165	GLY	0	0.023	0.007	61.650	0.024	0.024	0.000	0.000	0.000	0.000
162	A	166	GLU	-1	-0.789	-0.896	57.890	-5.788	-5.788	0.000	0.000	0.000	0.000
163	A	167	TYR	0	-0.014	-0.035	53.729	0.053	0.053	0.000	0.000	0.000	0.000
164	A	168	VAL	0	-0.025	-0.019	57.181	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	169	ASP	-1	-0.903	-0.941	59.404	-5.131	-5.131	0.000	0.000	0.000	0.000
166	A	170	LEU	0	-0.065	-0.023	58.442	0.077	0.077	0.000	0.000	0.000	0.000
167	A	171	PRO	0	-0.010	-0.019	62.413	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.950	-0.965	61.823	-5.126	-5.126	0.000	0.000	0.000	0.000
169	A	173	PRO	0	-0.087	-0.055	57.692	-0.072	-0.072	0.000	0.000	0.000	0.000
170	A	174	ILE	0	0.040	0.034	54.608	0.022	0.022	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.026	0.008	55.198	-0.102	-0.102	0.000	0.000	0.000	0.000
172	A	176	ILE	0	0.024	0.010	49.000	-0.064	-0.064	0.000	0.000	0.000	0.000
173	A	177	PRO	0	-0.004	-0.006	50.471	0.043	0.043	0.000	0.000	0.000	0.000
174	A	178	GLY	0	-0.007	-0.003	50.245	-0.136	-0.136	0.000	0.000	0.000	0.000
175	A	179	CYS	0	-0.057	-0.019	48.534	-0.159	-0.159	0.000	0.000	0.000	0.000
176	A	180	LYS	1	0.846	0.915	50.883	6.259	6.259	0.000	0.000	0.000	0.000
177	A	181	PRO	0	0.006	0.014	52.213	-0.096	-0.096	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.009	-0.009	50.619	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	183	ARG	1	0.832	0.890	54.132	5.907	5.907	0.000	0.000	0.000	0.000
180	A	184	PRO	0	0.066	0.031	55.600	-0.126	-0.126	0.000	0.000	0.000	0.000
181	A	185	GLU	-1	-0.888	-0.930	56.776	-5.587	-5.587	0.000	0.000	0.000	0.000
182	A	186	ASP	-1	-0.813	-0.903	52.451	-6.113	-6.113	0.000	0.000	0.000	0.000
183	A	187	VAL	0	-0.021	-0.008	51.279	-0.170	-0.170	0.000	0.000	0.000	0.000
184	A	188	PHE	0	0.015	0.006	43.264	-0.060	-0.060	0.000	0.000	0.000	0.000
185	A	189	ASP	-1	-0.767	-0.898	48.142	-6.531	-6.531	0.000	0.000	0.000	0.000
186	A	190	PRO	0	-0.065	-0.033	46.470	0.126	0.126	0.000	0.000	0.000	0.000
187	A	191	MET	0	-0.036	-0.014	49.802	0.013	0.013	0.000	0.000	0.000	0.000
188	A	192	LEU	0	-0.026	-0.014	52.410	0.121	0.121	0.000	0.000	0.000	0.000
189	A	193	SER	0	0.019	0.013	54.141	0.114	0.114	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.786	0.866	54.007	5.581	5.581	0.000	0.000	0.000	0.000
191	A	195	SER	0	-0.036	-0.010	54.493	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	196	SER	0	-0.046	-0.017	51.541	-0.082	-0.082	0.000	0.000	0.000	0.000
193	A	197	ASP	-1	-0.779	-0.873	48.752	-6.797	-6.797	0.000	0.000	0.000	0.000
194	A	198	GLY	0	0.006	-0.004	46.584	-0.142	-0.142	0.000	0.000	0.000	0.000
195	A	199	TYR	0	-0.018	-0.024	46.912	-0.168	-0.168	0.000	0.000	0.000	0.000
196	A	200	ARG	1	0.956	0.972	48.356	6.185	6.185	0.000	0.000	0.000	0.000
197	A	201	PRO	0	-0.004	0.000	43.261	-0.085	-0.085	0.000	0.000	0.000	0.000
198	A	202	TYR	0	0.009	-0.005	43.347	-0.110	-0.110	0.000	0.000	0.000	0.000
199	A	203	LEU	0	0.027	0.011	44.562	-0.104	-0.104	0.000	0.000	0.000	0.000
200	A	204	GLY	0	0.003	-0.002	43.414	-0.046	-0.046	0.000	0.000	0.000	0.000
201	A	205	MET	0	-0.043	-0.015	39.181	-0.133	-0.133	0.000	0.000	0.000	0.000
202	A	206	SER	0	0.028	-0.003	40.396	-0.123	-0.123	0.000	0.000	0.000	0.000
203	A	207	GLU	-1	-0.938	-0.964	41.589	-7.801	-7.801	0.000	0.000	0.000	0.000
204	A	208	ARG	1	0.897	0.952	35.355	8.659	8.659	0.000	0.000	0.000	0.000
205	A	209	LEU	0	0.023	-0.005	36.130	-0.254	-0.254	0.000	0.000	0.000	0.000
206	A	210	THR	0	-0.027	-0.036	36.880	-0.163	-0.163	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.808	0.908	36.031	7.943	7.943	0.000	0.000	0.000	0.000
208	A	212	ALA	0	-0.008	0.006	32.406	-0.255	-0.255	0.000	0.000	0.000	0.000
209	A	213	ASP	-1	-0.796	-0.887	29.134	-10.626	-10.626	0.000	0.000	0.000	0.000
210	A	214	GLY	0	0.009	-0.005	31.050	-0.042	-0.042	0.000	0.000	0.000	0.000
211	A	215	LEU	0	-0.048	-0.024	31.423	-0.129	-0.129	0.000	0.000	0.000	0.000
212	A	216	LEU	0	0.039	0.023	26.909	0.028	0.028	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.004	0.000	31.591	0.201	0.201	0.000	0.000	0.000	0.000
214	A	218	ASN	0	0.011	0.021	33.562	-0.223	-0.223	0.000	0.000	0.000	0.000
215	A	219	THR	0	-0.024	-0.048	34.901	0.222	0.222	0.000	0.000	0.000	0.000
216	A	220	TRP	0	0.068	0.035	35.828	-0.319	-0.319	0.000	0.000	0.000	0.000
217	A	221	GLU	-1	-0.749	-0.866	37.586	-8.276	-8.276	0.000	0.000	0.000	0.000
218	A	222	ALA	0	-0.030	-0.011	40.076	0.196	0.196	0.000	0.000	0.000	0.000
219	A	223	LEU	0	-0.052	-0.006	40.419	0.196	0.196	0.000	0.000	0.000	0.000
220	A	224	GLU	-1	-0.710	-0.838	41.665	-7.575	-7.575	0.000	0.000	0.000	0.000
221	A	225	PRO	0	0.044	0.027	44.015	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	226	VAL	0	-0.006	0.001	44.977	0.013	0.013	0.000	0.000	0.000	0.000
223	A	227	SER	0	0.035	0.004	44.459	0.068	0.068	0.000	0.000	0.000	0.000
224	A	228	LEU	0	-0.018	-0.004	39.248	-0.057	-0.057	0.000	0.000	0.000	0.000
225	A	229	LYS	1	0.898	0.974	42.630	6.610	6.610	0.000	0.000	0.000	0.000
226	A	230	ALA	0	-0.024	-0.007	45.102	0.013	0.013	0.000	0.000	0.000	0.000
227	A	231	LEU	0	-0.011	-0.027	40.868	0.035	0.035	0.000	0.000	0.000	0.000
228	A	232	ARG	1	0.807	0.881	37.041	8.311	8.311	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.863	-0.947	43.065	-6.975	-6.975	0.000	0.000	0.000	0.000
230	A	234	ASN	0	-0.023	-0.004	46.663	0.209	0.209	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.794	-0.877	47.983	-6.852	-6.852	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.882	0.937	49.816	5.943	5.943	0.000	0.000	0.000	0.000
233	A	237	LEU	0	-0.068	-0.040	45.595	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	238	ASN	0	0.011	-0.013	43.471	-0.044	-0.044	0.000	0.000	0.000	0.000
235	A	239	GLN	0	-0.023	-0.013	43.560	-0.212	-0.212	0.000	0.000	0.000	0.000
236	A	240	ILE	0	-0.105	-0.038	44.403	0.011	0.011	0.000	0.000	0.000	0.000
237	A	241	MET	0	-0.066	-0.041	39.427	-0.223	-0.223	0.000	0.000	0.000	0.000
238	A	242	THR	0	0.062	0.030	39.272	-0.042	-0.042	0.000	0.000	0.000	0.000
239	A	243	PRO	0	-0.074	-0.018	34.631	-0.113	-0.113	0.000	0.000	0.000	0.000
240	A	244	PRO	0	0.017	0.028	32.311	0.159	0.159	0.000	0.000	0.000	0.000
241	A	245	LEU	0	0.000	-0.006	33.785	-0.193	-0.193	0.000	0.000	0.000	0.000
242	A	246	TYR	0	-0.003	-0.011	30.531	0.060	0.060	0.000	0.000	0.000	0.000
243	A	247	PRO	0	-0.069	-0.036	32.737	-0.143	-0.143	0.000	0.000	0.000	0.000
244	A	248	VAL	0	0.050	0.011	28.995	-0.161	-0.161	0.000	0.000	0.000	0.000
245	A	249	GLY	0	-0.022	0.007	31.258	-0.227	-0.227	0.000	0.000	0.000	0.000
246	A	250	PRO	0	0.012	0.018	33.906	0.055	0.055	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.001	0.002	28.647	-0.271	-0.271	0.000	0.000	0.000	0.000
248	A	252	ALA	0	0.006	-0.009	31.276	0.214	0.214	0.000	0.000	0.000	0.000
249	A	253	ARG	1	0.807	0.877	30.372	9.433	9.433	0.000	0.000	0.000	0.000
250	A	254	THR	0	0.025	0.013	30.858	0.228	0.228	0.000	0.000	0.000	0.000
251	A	255	THR	0	-0.022	0.000	27.848	0.075	0.075	0.000	0.000	0.000	0.000
252	A	256	VAL	0	-0.003	0.000	29.867	-0.248	-0.248	0.000	0.000	0.000	0.000
253	A	257	GLN	0	-0.017	-0.004	26.247	-0.183	-0.183	0.000	0.000	0.000	0.000
254	A	258	GLU	-1	-0.947	-0.979	30.843	-9.238	-9.238	0.000	0.000	0.000	0.000
255	A	259	VAL	0	-0.028	-0.018	32.095	-0.262	-0.262	0.000	0.000	0.000	0.000
256	A	260	VAL	0	0.020	0.010	34.145	0.304	0.304	0.000	0.000	0.000	0.000
257	A	261	GLY	0	0.012	0.016	36.181	-0.100	-0.100	0.000	0.000	0.000	0.000
258	A	262	ASN	0	-0.005	-0.006	37.779	0.155	0.155	0.000	0.000	0.000	0.000
259	A	263	GLU	-1	-0.857	-0.938	39.796	-7.151	-7.151	0.000	0.000	0.000	0.000
260	A	264	CYS	0	-0.049	-0.020	42.150	0.150	0.150	0.000	0.000	0.000	0.000
261	A	265	LEU	0	0.047	0.016	37.742	0.126	0.126	0.000	0.000	0.000	0.000
262	A	266	ASP	-1	-0.872	-0.927	41.445	-7.861	-7.861	0.000	0.000	0.000	0.000
263	A	267	TRP	0	-0.018	-0.009	43.584	0.078	0.078	0.000	0.000	0.000	0.000
264	A	268	LEU	0	0.015	0.009	42.803	0.151	0.151	0.000	0.000	0.000	0.000
265	A	269	SER	0	-0.037	-0.034	42.787	0.058	0.058	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.824	0.918	45.316	7.095	7.095	0.000	0.000	0.000	0.000
267	A	271	GLN	0	0.005	0.025	48.625	0.319	0.319	0.000	0.000	0.000	0.000
268	A	272	PRO	0	-0.016	0.002	49.529	-0.103	-0.103	0.000	0.000	0.000	0.000
269	A	273	THR	0	0.042	0.024	48.374	-0.068	-0.068	0.000	0.000	0.000	0.000
270	A	274	GLU	-1	-0.840	-0.901	48.757	-6.399	-6.399	0.000	0.000	0.000	0.000
271	A	275	SER	0	-0.031	-0.032	50.173	0.129	0.129	0.000	0.000	0.000	0.000
272	A	276	VAL	0	-0.017	-0.009	48.253	0.120	0.120	0.000	0.000	0.000	0.000
273	A	277	LEU	0	0.002	0.003	49.132	-0.098	-0.098	0.000	0.000	0.000	0.000
274	A	278	TYR	0	0.004	-0.012	41.729	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	279	VAL	0	0.012	0.000	47.135	0.072	0.072	0.000	0.000	0.000	0.000
276	A	280	ALA	0	0.059	0.025	43.813	-0.048	-0.048	0.000	0.000	0.000	0.000
277	A	281	LEU	0	0.017	0.011	45.517	-0.047	-0.047	0.000	0.000	0.000	0.000
278	A	282	GLY	0	0.034	0.017	41.674	-0.046	-0.046	0.000	0.000	0.000	0.000
279	A	283	SER	0	0.009	-0.002	38.636	0.007	0.007	0.000	0.000	0.000	0.000
280	A	284	GLY	0	0.034	0.016	40.745	0.009	0.009	0.000	0.000	0.000	0.000
281	A	285	GLY	0	0.002	0.018	43.201	0.154	0.154	0.000	0.000	0.000	0.000
282	A	286	ILE	0	-0.012	-0.003	46.470	-0.046	-0.046	0.000	0.000	0.000	0.000
283	A	287	ILE	0	0.054	0.025	49.597	0.053	0.053	0.000	0.000	0.000	0.000
284	A	288	SER	0	0.072	0.038	53.315	0.001	0.001	0.000	0.000	0.000	0.000
285	A	289	TYR	0	0.077	0.032	56.691	-0.019	-0.019	0.000	0.000	0.000	0.000
286	A	290	LYS	1	0.965	0.989	58.137	5.101	5.101	0.000	0.000	0.000	0.000
287	A	291	GLN	0	0.031	0.013	56.308	0.035	0.035	0.000	0.000	0.000	0.000
288	A	292	MET	0	-0.006	0.003	52.747	-0.036	-0.036	0.000	0.000	0.000	0.000
289	A	293	THR	0	-0.010	-0.011	56.598	0.005	0.005	0.000	0.000	0.000	0.000
290	A	294	GLU	-1	-0.802	-0.874	59.998	-5.108	-5.108	0.000	0.000	0.000	0.000
291	A	295	LEU	0	0.007	0.001	52.683	0.016	0.016	0.000	0.000	0.000	0.000
292	A	296	ALA	0	0.006	0.003	56.979	-0.027	-0.027	0.000	0.000	0.000	0.000
293	A	297	TRP	0	-0.023	-0.019	57.845	0.028	0.028	0.000	0.000	0.000	0.000
294	A	298	GLY	0	0.080	0.029	60.048	0.046	0.046	0.000	0.000	0.000	0.000
295	A	299	LEU	0	-0.059	-0.018	53.549	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	300	GLU	-1	-0.761	-0.825	57.619	-5.289	-5.289	0.000	0.000	0.000	0.000
297	A	301	MET	0	-0.073	-0.032	60.124	0.040	0.040	0.000	0.000	0.000	0.000
298	A	302	SER	0	-0.005	-0.016	58.265	0.023	0.023	0.000	0.000	0.000	0.000
299	A	303	ARG	1	0.900	0.949	59.989	5.097	5.097	0.000	0.000	0.000	0.000
300	A	304	GLN	0	-0.044	-0.029	55.535	-0.093	-0.093	0.000	0.000	0.000	0.000
301	A	305	ARG	1	0.933	0.973	52.216	6.007	6.007	0.000	0.000	0.000	0.000
302	A	306	PHE	0	0.001	0.000	50.931	-0.061	-0.061	0.000	0.000	0.000	0.000
303	A	307	ILE	0	0.022	0.021	44.876	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	308	TRP	0	-0.022	-0.017	47.644	-0.020	-0.020	0.000	0.000	0.000	0.000
305	A	309	VAL	0	-0.016	0.002	43.123	0.001	0.001	0.000	0.000	0.000	0.000
306	A	310	VAL	0	-0.009	0.015	46.339	0.088	0.088	0.000	0.000	0.000	0.000
307	A	311	ARG	1	0.804	0.865	42.615	7.273	7.273	0.000	0.000	0.000	0.000
308	A	312	LEU	0	0.022	0.022	48.498	0.133	0.133	0.000	0.000	0.000	0.000
309	A	313	PRO	0	0.033	0.019	50.639	-0.094	-0.094	0.000	0.000	0.000	0.000
310	A	314	THR	0	-0.061	-0.028	52.740	-0.056	-0.056	0.000	0.000	0.000	0.000
311	A	315	MET	0	-0.002	0.011	50.359	0.088	0.088	0.000	0.000	0.000	0.000
312	A	316	GLU	-1	-0.899	-0.958	54.757	-5.703	-5.703	0.000	0.000	0.000	0.000
313	A	317	LYS	1	0.874	0.935	48.856	6.587	6.587	0.000	0.000	0.000	0.000
314	A	318	ASP	-1	-0.785	-0.849	49.626	-6.696	-6.696	0.000	0.000	0.000	0.000
315	A	319	GLY	0	0.057	0.029	49.965	0.105	0.105	0.000	0.000	0.000	0.000
316	A	320	ALA	0	0.001	-0.010	49.246	0.021	0.021	0.000	0.000	0.000	0.000
317	A	321	CYS	0	-0.072	-0.034	44.538	-0.056	-0.056	0.000	0.000	0.000	0.000
318	A	322	ARG	1	0.718	0.820	45.206	6.768	6.768	0.000	0.000	0.000	0.000
319	A	323	PHE	0	0.029	0.008	39.338	-0.143	-0.143	0.000	0.000	0.000	0.000
320	A	324	PHE	0	-0.046	-0.020	36.792	0.099	0.099	0.000	0.000	0.000	0.000
321	A	325	SER	0	0.025	-0.020	39.337	-0.144	-0.144	0.000	0.000	0.000	0.000
322	A	326	ASP	-1	-0.817	-0.924	37.820	-8.538	-8.538	0.000	0.000	0.000	0.000
323	A	327	VAL	0	0.034	0.020	40.555	0.110	0.110	0.000	0.000	0.000	0.000
324	A	328	ASN	0	-0.036	-0.009	42.796	0.122	0.122	0.000	0.000	0.000	0.000
325	A	329	VAL	0	0.019	0.004	43.233	0.091	0.091	0.000	0.000	0.000	0.000
326	A	330	LYS	1	0.975	0.976	45.850	6.347	6.347	0.000	0.000	0.000	0.000
327	A	331	GLY	0	0.081	0.054	49.606	0.068	0.068	0.000	0.000	0.000	0.000
328	A	332	PRO	0	-0.007	-0.017	47.575	0.128	0.128	0.000	0.000	0.000	0.000
329	A	333	LEU	0	-0.002	-0.009	50.044	0.075	0.075	0.000	0.000	0.000	0.000
330	A	334	GLU	-1	-0.975	-0.982	53.025	-5.949	-5.949	0.000	0.000	0.000	0.000
331	A	335	TYR	0	-0.031	-0.017	54.221	0.132	0.132	0.000	0.000	0.000	0.000
332	A	336	LEU	0	-0.010	0.004	53.347	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	337	PRO	0	-0.013	-0.007	57.542	0.070	0.070	0.000	0.000	0.000	0.000
334	A	338	GLU	-1	-0.866	-0.932	60.404	-5.061	-5.061	0.000	0.000	0.000	0.000
335	A	339	GLY	0	0.018	0.009	61.164	0.043	0.043	0.000	0.000	0.000	0.000
336	A	340	PHE	0	-0.026	-0.007	54.712	-0.040	-0.040	0.000	0.000	0.000	0.000
337	A	341	LEU	0	0.041	0.010	53.064	-0.016	-0.016	0.000	0.000	0.000	0.000
338	A	342	ASP	-1	-0.844	-0.912	56.425	-5.564	-5.564	0.000	0.000	0.000	0.000
339	A	343	ARG	1	0.760	0.835	58.680	5.267	5.267	0.000	0.000	0.000	0.000
340	A	344	ASN	0	-0.033	-0.043	56.683	0.031	0.031	0.000	0.000	0.000	0.000
341	A	345	LYS	1	0.843	0.925	55.229	5.434	5.434	0.000	0.000	0.000	0.000
342	A	346	GLU	-1	-0.969	-0.967	54.676	-5.661	-5.661	0.000	0.000	0.000	0.000
343	A	347	LEU	0	-0.033	-0.025	54.456	-0.119	-0.119	0.000	0.000	0.000	0.000
344	A	348	GLY	0	0.036	0.012	53.071	-0.093	-0.093	0.000	0.000	0.000	0.000
345	A	349	MET	0	-0.008	0.019	46.800	-0.072	-0.072	0.000	0.000	0.000	0.000
346	A	350	VAL	0	-0.006	-0.015	49.360	-0.016	-0.016	0.000	0.000	0.000	0.000
347	A	351	LEU	0	0.005	-0.003	42.846	-0.068	-0.068	0.000	0.000	0.000	0.000
348	A	352	PRO	0	0.022	0.005	45.454	0.004	0.004	0.000	0.000	0.000	0.000
349	A	353	ASN	0	-0.035	-0.010	42.721	-0.109	-0.109	0.000	0.000	0.000	0.000
350	A	354	TRP	0	-0.013	-0.034	34.956	-0.055	-0.055	0.000	0.000	0.000	0.000
351	A	355	GLY	0	0.084	0.035	40.005	0.160	0.160	0.000	0.000	0.000	0.000
352	A	356	PRO	0	-0.033	0.004	37.078	-0.155	-0.155	0.000	0.000	0.000	0.000
353	A	357	GLN	0	-0.002	-0.008	37.958	0.212	0.212	0.000	0.000	0.000	0.000
354	A	358	ASP	-1	-0.820	-0.905	33.141	-9.517	-9.517	0.000	0.000	0.000	0.000
355	A	359	ALA	0	0.020	-0.001	35.827	0.090	0.090	0.000	0.000	0.000	0.000
356	A	360	ILE	0	-0.019	-0.010	37.364	0.180	0.180	0.000	0.000	0.000	0.000
357	A	361	LEU	0	-0.050	-0.016	39.561	0.210	0.210	0.000	0.000	0.000	0.000
358	A	362	ALA	0	0.018	0.016	37.123	0.118	0.118	0.000	0.000	0.000	0.000
359	A	363	HIS	0	-0.004	0.013	39.177	0.048	0.048	0.000	0.000	0.000	0.000
360	A	364	PRO	0	0.031	0.014	41.837	0.167	0.167	0.000	0.000	0.000	0.000
361	A	365	SER	0	-0.008	-0.026	44.660	0.157	0.157	0.000	0.000	0.000	0.000
362	A	366	THR	0	-0.063	-0.042	43.937	0.236	0.236	0.000	0.000	0.000	0.000
363	A	367	GLY	0	0.007	0.013	46.691	-0.033	-0.033	0.000	0.000	0.000	0.000
364	A	368	GLY	0	-0.008	-0.019	48.607	0.079	0.079	0.000	0.000	0.000	0.000
365	A	369	PHE	0	-0.023	-0.010	42.230	-0.089	-0.089	0.000	0.000	0.000	0.000
366	A	370	LEU	0	0.005	0.022	47.501	0.043	0.043	0.000	0.000	0.000	0.000
367	A	371	SER	0	0.017	0.007	44.385	-0.131	-0.131	0.000	0.000	0.000	0.000
368	A	372	HIS	0	0.013	0.008	42.208	0.122	0.122	0.000	0.000	0.000	0.000
369	A	373	CYS	0	0.026	0.026	45.012	0.084	0.084	0.000	0.000	0.000	0.000
370	A	374	GLY	0	0.044	0.028	42.155	-0.043	-0.043	0.000	0.000	0.000	0.000
371	A	375	TRP	0	-0.005	-0.002	37.493	0.056	0.056	0.000	0.000	0.000	0.000
372	A	376	ASN	0	0.024	0.001	34.889	-0.180	-0.180	0.000	0.000	0.000	0.000
373	A	377	SER	0	0.020	0.009	37.474	-0.145	-0.145	0.000	0.000	0.000	0.000
374	A	378	SER	0	0.002	0.014	40.261	0.174	0.174	0.000	0.000	0.000	0.000
375	A	379	LEU	0	-0.004	0.016	35.631	0.055	0.055	0.000	0.000	0.000	0.000
376	A	380	GLU	-1	-0.785	-0.877	35.223	-9.131	-9.131	0.000	0.000	0.000	0.000
377	A	381	SER	0	-0.059	-0.028	38.331	0.102	0.102	0.000	0.000	0.000	0.000
378	A	382	ILE	0	0.022	0.009	40.165	0.060	0.060	0.000	0.000	0.000	0.000
379	A	383	VAL	0	0.002	-0.011	35.456	0.054	0.054	0.000	0.000	0.000	0.000
380	A	384	ASN	0	-0.016	-0.012	37.515	-0.178	-0.178	0.000	0.000	0.000	0.000
381	A	385	GLY	0	-0.007	0.018	40.480	0.142	0.142	0.000	0.000	0.000	0.000
382	A	386	VAL	0	-0.041	-0.016	43.267	0.219	0.219	0.000	0.000	0.000	0.000
383	A	387	PRO	0	-0.040	-0.009	45.539	-0.022	-0.022	0.000	0.000	0.000	0.000
384	A	388	VAL	0	0.003	-0.011	46.381	-0.015	-0.015	0.000	0.000	0.000	0.000
385	A	389	ILE	0	-0.013	-0.002	49.246	0.148	0.148	0.000	0.000	0.000	0.000
386	A	390	ALA	0	0.020	-0.013	50.014	-0.106	-0.106	0.000	0.000	0.000	0.000
387	A	391	TRP	0	0.030	-0.005	50.010	0.156	0.156	0.000	0.000	0.000	0.000
388	A	392	PRO	0	-0.062	-0.015	49.093	-0.095	-0.095	0.000	0.000	0.000	0.000
389	A	393	LEU	0	-0.026	-0.015	48.270	0.113	0.113	0.000	0.000	0.000	0.000
390	A	394	TYR	0	0.041	-0.004	42.139	0.058	0.058	0.000	0.000	0.000	0.000
391	A	395	ALA	0	-0.050	-0.027	43.742	-0.124	-0.124	0.000	0.000	0.000	0.000
392	A	396	GLU	-1	-0.772	-0.889	42.086	-7.572	-7.572	0.000	0.000	0.000	0.000
393	A	397	GLN	0	0.018	0.012	44.335	0.171	0.171	0.000	0.000	0.000	0.000
394	A	398	LYS	1	0.896	0.975	46.727	6.321	6.321	0.000	0.000	0.000	0.000
395	A	399	MET	0	0.045	0.038	47.076	0.045	0.045	0.000	0.000	0.000	0.000
396	A	400	ASN	0	-0.067	-0.050	43.009	0.048	0.048	0.000	0.000	0.000	0.000
397	A	401	ALA	0	0.028	0.007	46.663	0.012	0.012	0.000	0.000	0.000	0.000
398	A	402	THR	0	-0.032	-0.018	49.603	0.097	0.097	0.000	0.000	0.000	0.000
399	A	403	LEU	0	0.018	0.024	45.046	0.068	0.068	0.000	0.000	0.000	0.000
400	A	404	LEU	0	0.002	-0.025	44.760	0.025	0.025	0.000	0.000	0.000	0.000
401	A	405	THR	0	-0.066	-0.045	48.729	0.076	0.076	0.000	0.000	0.000	0.000
402	A	406	GLU	-1	-0.846	-0.903	52.467	-5.834	-5.834	0.000	0.000	0.000	0.000
403	A	407	GLU	-1	-0.857	-0.906	49.305	-6.227	-6.227	0.000	0.000	0.000	0.000
404	A	408	LEU	0	-0.019	-0.010	44.915	-0.031	-0.031	0.000	0.000	0.000	0.000
405	A	409	GLY	0	-0.001	0.011	49.567	0.020	0.020	0.000	0.000	0.000	0.000
406	A	410	VAL	0	-0.030	-0.028	46.898	0.068	0.068	0.000	0.000	0.000	0.000
407	A	411	ALA	0	-0.031	-0.007	49.960	-0.033	-0.033	0.000	0.000	0.000	0.000
408	A	412	VAL	0	-0.030	-0.013	51.604	0.136	0.136	0.000	0.000	0.000	0.000
409	A	413	ARG	1	0.875	0.931	53.576	5.877	5.877	0.000	0.000	0.000	0.000
410	A	414	PRO	0	0.025	0.011	55.506	0.070	0.070	0.000	0.000	0.000	0.000
411	A	415	GLU	-1	-0.967	-0.983	58.612	-5.084	-5.084	0.000	0.000	0.000	0.000
412	A	416	VAL	0	-0.030	-0.014	60.566	0.031	0.031	0.000	0.000	0.000	0.000
413	A	417	LEU	0	0.017	0.007	54.323	-0.088	-0.088	0.000	0.000	0.000	0.000
414	A	418	PRO	0	0.060	0.017	54.041	0.072	0.072	0.000	0.000	0.000	0.000
415	A	419	THR	0	-0.053	-0.021	53.186	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	420	LYS	1	0.806	0.895	56.312	5.486	5.486	0.000	0.000	0.000	0.000
417	A	421	ALA	0	0.007	0.005	59.794	0.114	0.114	0.000	0.000	0.000	0.000
418	A	422	VAL	0	-0.061	-0.023	59.774	-0.099	-0.099	0.000	0.000	0.000	0.000
419	A	423	VAL	0	0.037	0.031	57.474	0.080	0.080	0.000	0.000	0.000	0.000
420	A	424	SER	0	0.052	0.020	60.579	-0.051	-0.051	0.000	0.000	0.000	0.000
421	A	425	ARG	1	0.857	0.888	61.510	4.981	4.981	0.000	0.000	0.000	0.000
422	A	426	ASP	-1	-0.851	-0.933	62.278	-4.970	-4.970	0.000	0.000	0.000	0.000
423	A	427	GLU	-1	-0.852	-0.922	60.644	-5.382	-5.382	0.000	0.000	0.000	0.000
424	A	428	ILE	0	-0.039	-0.014	56.893	-0.105	-0.105	0.000	0.000	0.000	0.000
425	A	429	GLU	-1	-0.808	-0.886	58.599	-5.211	-5.211	0.000	0.000	0.000	0.000
426	A	430	LYS	0	0.032	0.029	60.329	-0.093	-0.093	0.000	0.000	0.000	0.000
427	A	431	MET	0	-0.030	-0.015	56.515	-0.072	-0.072	0.000	0.000	0.000	0.000
428	A	432	VAL	0	0.014	0.007	54.802	-0.102	-0.102	0.000	0.000	0.000	0.000
429	A	433	ARG	1	0.748	0.845	56.560	5.207	5.207	0.000	0.000	0.000	0.000
430	A	434	ARG	1	0.797	0.860	58.589	5.478	5.478	0.000	0.000	0.000	0.000
431	A	435	VAL	0	0.021	0.017	51.812	-0.025	-0.025	0.000	0.000	0.000	0.000
432	A	436	ILE	0	-0.014	0.009	51.713	-0.090	-0.090	0.000	0.000	0.000	0.000
433	A	437	GLU	-1	-0.808	-0.873	54.934	-5.382	-5.382	0.000	0.000	0.000	0.000
434	A	438	SER	0	-0.078	-0.062	58.205	0.068	0.068	0.000	0.000	0.000	0.000
435	A	439	LYS	1	0.960	0.963	58.042	5.152	5.152	0.000	0.000	0.000	0.000
436	A	440	GLU	-1	-0.743	-0.831	57.482	-5.675	-5.675	0.000	0.000	0.000	0.000
437	A	441	GLY	0	0.062	0.047	54.853	-0.099	-0.099	0.000	0.000	0.000	0.000
438	A	442	LYS	1	0.921	0.969	53.423	5.656	5.656	0.000	0.000	0.000	0.000
439	A	443	MET	0	-0.066	-0.028	53.440	-0.061	-0.061	0.000	0.000	0.000	0.000
440	A	444	LYS	1	0.864	0.922	52.225	5.809	5.809	0.000	0.000	0.000	0.000
441	A	445	ARG	1	0.828	0.916	48.573	6.303	6.303	0.000	0.000	0.000	0.000
442	A	446	ASN	0	-0.001	-0.007	48.663	-0.247	-0.247	0.000	0.000	0.000	0.000
443	A	447	ARG	1	0.892	0.958	49.140	6.443	6.443	0.000	0.000	0.000	0.000
444	A	448	ALA	0	0.044	0.014	46.122	-0.118	-0.118	0.000	0.000	0.000	0.000
445	A	449	ARG	1	0.855	0.906	44.735	6.669	6.669	0.000	0.000	0.000	0.000
446	A	450	SER	0	-0.066	-0.019	44.667	-0.070	-0.070	0.000	0.000	0.000	0.000
447	A	451	VAL	0	0.012	0.003	42.751	-0.079	-0.079	0.000	0.000	0.000	0.000
448	A	452	GLN	0	-0.014	-0.014	39.776	0.006	0.006	0.000	0.000	0.000	0.000
449	A	453	SER	0	-0.038	-0.014	39.811	-0.272	-0.272	0.000	0.000	0.000	0.000
450	A	454	ASP	-1	-0.867	-0.952	39.564	-7.850	-7.850	0.000	0.000	0.000	0.000
451	A	455	ALA	0	-0.049	-0.021	38.210	-0.176	-0.176	0.000	0.000	0.000	0.000
452	A	456	LEU	0	0.007	0.000	34.866	-0.307	-0.307	0.000	0.000	0.000	0.000
453	A	457	LYS	1	0.940	0.969	34.521	8.079	8.079	0.000	0.000	0.000	0.000
454	A	458	ALA	0	-0.018	0.016	35.163	-0.144	-0.144	0.000	0.000	0.000	0.000
455	A	459	ILE	0	-0.041	-0.031	30.373	-0.276	-0.276	0.000	0.000	0.000	0.000
456	A	460	GLU	-1	-0.915	-0.946	29.924	-9.785	-9.785	0.000	0.000	0.000	0.000
457	A	461	LYS	1	0.933	0.954	23.987	12.939	12.939	0.000	0.000	0.000	0.000
458	A	462	GLY	0	-0.008	0.004	29.800	0.273	0.273	0.000	0.000	0.000	0.000
459	A	463	GLY	0	0.037	0.039	31.680	0.312	0.312	0.000	0.000	0.000	0.000
460	A	464	SER	0	-0.014	-0.016	32.335	-0.299	-0.299	0.000	0.000	0.000	0.000
461	A	465	SER	0	0.028	0.010	31.870	-0.117	-0.117	0.000	0.000	0.000	0.000
462	A	466	TYR	0	-0.005	0.007	25.007	-0.587	-0.587	0.000	0.000	0.000	0.000
463	A	467	ASN	0	-0.050	-0.043	27.894	-0.744	-0.744	0.000	0.000	0.000	0.000
464	A	468	THR	0	0.004	0.000	28.716	-0.215	-0.215	0.000	0.000	0.000	0.000
465	A	469	LEU	0	-0.002	-0.005	24.767	-0.188	-0.188	0.000	0.000	0.000	0.000
466	A	470	ILE	0	-0.018	-0.013	23.093	-0.602	-0.602	0.000	0.000	0.000	0.000
467	A	471	GLU	-1	-0.955	-0.972	24.443	-10.966	-10.966	0.000	0.000	0.000	0.000
468	A	472	VAL	0	0.014	-0.001	24.642	-0.251	-0.251	0.000	0.000	0.000	0.000
469	A	473	ALA	0	0.003	0.009	20.657	-0.316	-0.316	0.000	0.000	0.000	0.000
470	A	474	LYS	1	0.972	0.983	21.049	12.734	12.734	0.000	0.000	0.000	0.000
471	A	475	GLU	-1	-0.849	-0.893	22.691	-12.109	-12.109	0.000	0.000	0.000	0.000
472	A	476	PHE	0	0.008	-0.014	20.051	-0.176	-0.176	0.000	0.000	0.000	0.000
473	A	477	GLU	-1	-0.893	-0.938	17.211	-17.741	-17.741	0.000	0.000	0.000	0.000
474	A	478	LYS	1	0.786	0.871	18.971	11.750	11.750	0.000	0.000	0.000	0.000
475	A	479	ASN	0	-0.028	-0.008	21.383	0.383	0.383	0.000	0.000	0.000	0.000
476	A	480	HIS	0	0.023	0.015	12.772	1.196	1.196	0.000	0.000	0.000	0.000
477	A	481	LYS	0	-0.044	0.004	17.724	-1.027	-1.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASN)