FMO DATABASE

FMODB ID: Y9LZ2

Calculation Name: 2C1Z-A-Xray547

Preferred Name:

Target Type:

Ligand Name: uridine-5'-diphosphate-2-deoxy-2-fluoro-alpha-d-glucose | 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4h-chromen-4-one

Ligand 3-letter code: U2F | KMP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C1Z

Chain ID: A

ChEMBL ID:

UniProt ID: P51094

Base Structure: X-ray

Registration Date: 2025-10-03

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	450
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8317187.934892
FMO2-HF: Nuclear repulsion	8143101.658725
FMO2-HF: Total energy	-174086.276166
FMO2-MP2: Total energy	-174592.359608

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:6:THR)

Summations of interaction energy for fragment #1(A:6:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-95.09	-88.295	5.598	-4.896	-7.496	-0.036

Interaction energy analysis for fragmet #1(A:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.912

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	8	PRO	0	0.044	0.027	2.027	-24.539	-21.863	3.879	-3.326	-3.229	-0.035
4	A	9	HIS	0	-0.018	-0.001	4.335	4.235	4.465	-0.001	-0.016	-0.213	0.000
106	A	111	ARG	1	0.786	0.879	2.446	37.493	39.965	1.370	-1.205	-2.637	-0.003
107	A	112	PRO	0	0.018	0.009	2.921	4.695	5.722	0.353	-0.282	-1.098	0.002
108	A	113	VAL	0	-0.003	0.005	4.157	-5.115	-5.053	-0.001	-0.025	-0.036	0.000
448	A	453	PRO	0	-0.045	-0.021	4.289	-2.535	-2.422	-0.001	-0.028	-0.084	0.000
449	A	454	LYS	1	0.834	0.907	4.289	38.618	38.833	-0.001	-0.014	-0.199	0.000
5	A	10	VAL	0	0.016	0.024	5.524	0.892	0.892	0.000	0.000	0.000	0.000
6	A	11	ALA	0	0.028	0.021	9.164	1.268	1.268	0.000	0.000	0.000	0.000
7	A	12	VAL	0	-0.002	-0.012	11.623	0.572	0.572	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.005	0.005	15.187	0.585	0.585	0.000	0.000	0.000	0.000
9	A	14	ALA	0	0.023	0.006	18.188	0.474	0.474	0.000	0.000	0.000	0.000
10	A	15	PHE	0	0.017	0.002	21.421	0.278	0.278	0.000	0.000	0.000	0.000
11	A	16	PRO	0	-0.029	-0.006	25.025	0.163	0.163	0.000	0.000	0.000	0.000
12	A	17	PHE	0	0.035	0.026	26.601	0.316	0.316	0.000	0.000	0.000	0.000
13	A	18	SER	0	-0.034	-0.031	29.994	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	19	THR	0	-0.002	-0.001	30.017	-0.203	-0.203	0.000	0.000	0.000	0.000
15	A	20	HIS	1	0.807	0.900	26.308	10.727	10.727	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.081	0.035	23.665	-0.302	-0.302	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.028	0.018	23.475	-0.398	-0.398	0.000	0.000	0.000	0.000
18	A	23	PRO	0	-0.012	-0.010	24.831	-0.224	-0.224	0.000	0.000	0.000	0.000
19	A	24	LEU	0	0.056	0.030	18.899	-0.238	-0.238	0.000	0.000	0.000	0.000
20	A	25	LEU	0	0.009	0.006	19.661	-0.723	-0.723	0.000	0.000	0.000	0.000
21	A	26	ALA	0	0.000	-0.001	20.759	-0.380	-0.380	0.000	0.000	0.000	0.000
22	A	27	VAL	0	-0.004	0.001	18.746	-0.122	-0.122	0.000	0.000	0.000	0.000
23	A	28	VAL	0	0.007	0.001	15.110	-0.575	-0.575	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.867	0.921	16.709	12.234	12.234	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.837	0.944	19.037	13.002	13.002	0.000	0.000	0.000	0.000
26	A	31	LEU	0	0.005	-0.004	14.616	-0.296	-0.296	0.000	0.000	0.000	0.000
27	A	32	ALA	0	-0.026	-0.004	13.555	-1.005	-1.005	0.000	0.000	0.000	0.000
28	A	33	ALA	0	0.002	-0.007	14.538	-0.619	-0.619	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.022	0.000	16.673	0.125	0.125	0.000	0.000	0.000	0.000
30	A	35	ALA	0	0.006	0.014	11.149	-0.456	-0.456	0.000	0.000	0.000	0.000
31	A	36	PRO	0	0.020	0.006	11.261	-1.808	-1.808	0.000	0.000	0.000	0.000
32	A	37	HIS	0	-0.016	0.001	8.076	0.348	0.348	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.017	0.003	6.669	-6.091	-6.091	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.026	-0.007	5.938	2.754	2.754	0.000	0.000	0.000	0.000
35	A	40	PHE	0	0.015	0.003	8.316	-1.249	-1.249	0.000	0.000	0.000	0.000
36	A	41	SER	0	0.016	-0.008	9.839	1.589	1.589	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.017	-0.016	12.453	0.325	0.325	0.000	0.000	0.000	0.000
38	A	43	PHE	0	0.005	0.003	12.850	0.580	0.580	0.000	0.000	0.000	0.000
39	A	44	SER	0	0.048	0.006	18.198	0.404	0.404	0.000	0.000	0.000	0.000
40	A	45	THR	0	0.050	0.037	22.016	-0.119	-0.119	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.061	0.038	25.162	0.029	0.029	0.000	0.000	0.000	0.000
42	A	47	GLN	0	-0.002	-0.002	26.147	0.195	0.195	0.000	0.000	0.000	0.000
43	A	48	SER	0	-0.021	0.006	25.503	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	49	ASN	0	0.018	-0.031	20.896	-0.084	-0.084	0.000	0.000	0.000	0.000
45	A	50	ALA	0	0.027	0.017	24.496	0.009	0.009	0.000	0.000	0.000	0.000
46	A	51	SER	0	-0.061	-0.016	27.538	0.282	0.282	0.000	0.000	0.000	0.000
47	A	52	ILE	0	-0.030	-0.028	22.584	0.213	0.213	0.000	0.000	0.000	0.000
48	A	53	PHE	0	0.025	0.009	19.838	-0.088	-0.088	0.000	0.000	0.000	0.000
49	A	54	HIS	1	0.835	0.908	24.659	9.999	9.999	0.000	0.000	0.000	0.000
50	A	55	ASP	-1	-0.902	-0.945	26.708	-10.899	-10.899	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.049	0.005	22.271	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	57	MET	0	-0.062	-0.027	23.441	-0.277	-0.277	0.000	0.000	0.000	0.000
53	A	58	HIS	0	-0.004	0.006	24.686	-0.247	-0.247	0.000	0.000	0.000	0.000
54	A	59	THR	0	-0.010	0.001	24.478	0.057	0.057	0.000	0.000	0.000	0.000
55	A	60	MET	0	-0.049	0.009	18.250	0.014	0.014	0.000	0.000	0.000	0.000
56	A	61	GLN	0	0.083	0.046	16.585	0.297	0.297	0.000	0.000	0.000	0.000
57	A	62	CYS	0	-0.012	-0.028	16.005	-0.282	-0.282	0.000	0.000	0.000	0.000
58	A	63	ASN	0	-0.026	-0.002	11.026	1.126	1.126	0.000	0.000	0.000	0.000
59	A	64	ILE	0	-0.009	-0.008	11.783	-1.459	-1.459	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.846	0.914	13.787	18.440	18.440	0.000	0.000	0.000	0.000
61	A	66	SER	0	-0.025	-0.003	15.124	-0.610	-0.610	0.000	0.000	0.000	0.000
62	A	67	TYR	0	-0.016	-0.047	13.022	-0.346	-0.346	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.844	-0.920	18.289	-12.312	-12.312	0.000	0.000	0.000	0.000
64	A	69	ILE	0	-0.057	-0.020	19.262	-0.210	-0.210	0.000	0.000	0.000	0.000
65	A	70	SER	0	0.031	0.004	22.283	0.588	0.588	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.867	-0.958	25.685	-10.193	-10.193	0.000	0.000	0.000	0.000
67	A	72	GLY	0	-0.015	-0.021	28.394	0.161	0.161	0.000	0.000	0.000	0.000
68	A	73	VAL	0	-0.034	-0.010	29.641	0.294	0.294	0.000	0.000	0.000	0.000
69	A	74	PRO	0	-0.037	-0.018	32.655	-0.072	-0.072	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.904	-0.956	32.644	-8.969	-8.969	0.000	0.000	0.000	0.000
71	A	76	GLY	0	-0.020	-0.003	35.912	0.173	0.173	0.000	0.000	0.000	0.000
72	A	77	TYR	0	-0.118	-0.076	37.344	0.178	0.178	0.000	0.000	0.000	0.000
73	A	78	VAL	0	-0.006	-0.001	39.271	0.026	0.026	0.000	0.000	0.000	0.000
74	A	79	PHE	0	-0.026	-0.022	35.947	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	80	ALA	0	-0.022	-0.019	41.677	0.183	0.183	0.000	0.000	0.000	0.000
76	A	81	GLY	0	-0.009	0.003	42.696	0.172	0.172	0.000	0.000	0.000	0.000
77	A	82	ARG	1	0.820	0.906	38.549	7.882	7.882	0.000	0.000	0.000	0.000
78	A	83	PRO	0	0.021	0.002	40.805	-0.139	-0.139	0.000	0.000	0.000	0.000
79	A	84	GLN	0	0.004	-0.014	36.036	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	85	GLU	-1	-0.736	-0.826	35.886	-7.845	-7.845	0.000	0.000	0.000	0.000
81	A	86	ASP	-1	-0.824	-0.917	33.883	-8.889	-8.889	0.000	0.000	0.000	0.000
82	A	87	ILE	0	-0.018	-0.013	31.058	-0.312	-0.312	0.000	0.000	0.000	0.000
83	A	88	GLU	-1	-0.912	-0.949	31.328	-8.561	-8.561	0.000	0.000	0.000	0.000
84	A	89	LEU	0	-0.032	-0.002	32.585	-0.147	-0.147	0.000	0.000	0.000	0.000
85	A	90	PHE	0	0.037	0.026	23.797	-0.259	-0.259	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.057	-0.063	27.574	-0.447	-0.447	0.000	0.000	0.000	0.000
87	A	92	ARG	1	0.883	0.944	27.775	8.684	8.684	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.046	0.044	27.227	-0.132	-0.132	0.000	0.000	0.000	0.000
89	A	94	ALA	0	-0.005	0.017	23.691	-0.488	-0.488	0.000	0.000	0.000	0.000
90	A	95	PRO	0	0.020	0.005	21.641	-0.642	-0.642	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.738	-0.819	20.566	-14.440	-14.440	0.000	0.000	0.000	0.000
92	A	97	SER	0	-0.027	-0.030	20.859	-0.402	-0.402	0.000	0.000	0.000	0.000
93	A	98	PHE	0	0.024	-0.010	17.788	-0.474	-0.474	0.000	0.000	0.000	0.000
94	A	99	ARG	1	0.838	0.901	16.560	14.086	14.086	0.000	0.000	0.000	0.000
95	A	100	GLN	0	-0.059	-0.047	16.217	-0.891	-0.891	0.000	0.000	0.000	0.000
96	A	101	GLY	0	0.036	0.017	16.710	-0.489	-0.489	0.000	0.000	0.000	0.000
97	A	102	MET	0	-0.012	-0.009	12.288	-1.362	-1.362	0.000	0.000	0.000	0.000
98	A	103	VAL	0	-0.017	-0.002	11.845	-1.716	-1.716	0.000	0.000	0.000	0.000
99	A	104	MET	0	-0.016	0.002	12.307	-0.713	-0.713	0.000	0.000	0.000	0.000
100	A	105	ALA	0	0.060	0.026	10.933	-0.556	-0.556	0.000	0.000	0.000	0.000
101	A	106	VAL	0	-0.052	-0.011	6.938	-2.016	-2.016	0.000	0.000	0.000	0.000
102	A	107	ALA	0	-0.048	-0.020	7.738	-1.748	-1.748	0.000	0.000	0.000	0.000
103	A	108	GLU	-1	-0.819	-0.871	10.165	-18.638	-18.638	0.000	0.000	0.000	0.000
104	A	109	THR	0	-0.040	-0.036	6.707	-1.769	-1.769	0.000	0.000	0.000	0.000
105	A	110	GLY	0	0.003	0.015	5.480	-2.760	-2.760	0.000	0.000	0.000	0.000
109	A	114	SER	0	0.012	-0.002	4.842	-1.501	-1.501	0.000	0.000	0.000	0.000
110	A	115	CYS	0	-0.024	-0.007	6.728	3.128	3.128	0.000	0.000	0.000	0.000
111	A	116	LEU	0	0.001	0.011	10.040	-0.183	-0.183	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.028	0.008	13.086	1.194	1.194	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.007	0.005	15.493	0.004	0.004	0.000	0.000	0.000	0.000
114	A	119	ASP	-1	-0.794	-0.885	18.792	-11.529	-11.529	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.022	0.009	22.408	-0.078	-0.078	0.000	0.000	0.000	0.000
116	A	121	PHE	0	-0.008	-0.022	24.424	0.271	0.271	0.000	0.000	0.000	0.000
117	A	122	ILE	0	-0.030	-0.004	20.944	0.359	0.359	0.000	0.000	0.000	0.000
118	A	123	TRP	0	0.054	0.018	22.281	-0.419	-0.419	0.000	0.000	0.000	0.000
119	A	124	PHE	0	-0.009	0.007	21.115	-0.322	-0.322	0.000	0.000	0.000	0.000
120	A	125	ALA	0	0.028	0.004	18.145	-0.520	-0.520	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.009	-0.002	18.067	-0.912	-0.912	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.872	-0.947	19.621	-13.195	-13.195	0.000	0.000	0.000	0.000
123	A	128	MET	0	0.002	-0.010	16.833	-0.339	-0.339	0.000	0.000	0.000	0.000
124	A	129	ALA	0	0.012	0.003	14.756	-1.036	-1.036	0.000	0.000	0.000	0.000
125	A	130	ALA	0	-0.040	-0.010	14.819	-1.162	-1.162	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.973	-0.980	16.256	-15.933	-15.933	0.000	0.000	0.000	0.000
127	A	132	MET	0	-0.059	-0.033	11.044	-0.352	-0.352	0.000	0.000	0.000	0.000
128	A	133	GLY	0	0.005	0.018	11.219	-2.490	-2.490	0.000	0.000	0.000	0.000
129	A	134	VAL	0	-0.058	-0.026	9.205	-2.651	-2.651	0.000	0.000	0.000	0.000
130	A	135	ALA	0	0.029	0.017	11.591	2.027	2.027	0.000	0.000	0.000	0.000
131	A	136	TRP	0	0.047	0.017	13.510	-0.060	-0.060	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.011	-0.012	14.444	0.700	0.700	0.000	0.000	0.000	0.000
133	A	138	PRO	0	-0.010	0.005	17.595	0.055	0.055	0.000	0.000	0.000	0.000
134	A	139	PHE	0	0.012	0.000	20.771	0.385	0.385	0.000	0.000	0.000	0.000
135	A	140	TRP	0	-0.025	-0.033	22.456	0.141	0.141	0.000	0.000	0.000	0.000
136	A	141	THR	0	-0.034	-0.028	25.689	0.152	0.152	0.000	0.000	0.000	0.000
137	A	142	ALA	0	0.007	0.003	27.708	0.234	0.234	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.085	0.033	30.876	-0.198	-0.198	0.000	0.000	0.000	0.000
139	A	144	PRO	0	0.040	0.011	32.192	-0.090	-0.090	0.000	0.000	0.000	0.000
140	A	145	ASN	0	0.032	0.010	33.157	-0.219	-0.219	0.000	0.000	0.000	0.000
141	A	146	SER	0	-0.021	-0.027	33.714	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	147	LEU	0	0.004	0.014	28.414	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	148	SER	0	0.040	0.022	31.970	-0.083	-0.083	0.000	0.000	0.000	0.000
144	A	149	THR	0	0.029	-0.016	34.549	-0.048	-0.048	0.000	0.000	0.000	0.000
145	A	150	HIS	0	0.020	0.002	32.298	0.007	0.007	0.000	0.000	0.000	0.000
146	A	151	VAL	0	-0.007	-0.001	29.979	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	152	TYR	0	-0.049	-0.053	32.836	0.026	0.026	0.000	0.000	0.000	0.000
148	A	153	ILE	0	-0.017	0.003	34.793	0.254	0.254	0.000	0.000	0.000	0.000
149	A	154	ASP	-1	-0.790	-0.880	35.953	-8.557	-8.557	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.772	-0.870	38.765	-7.680	-7.680	0.000	0.000	0.000	0.000
151	A	156	ILE	0	-0.014	-0.014	39.160	0.249	0.249	0.000	0.000	0.000	0.000
152	A	157	ARG	1	0.799	0.880	38.247	8.292	8.292	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.987	-0.982	41.832	-7.435	-7.435	0.000	0.000	0.000	0.000
154	A	159	LYS	1	0.803	0.894	43.170	7.537	7.537	0.000	0.000	0.000	0.000
155	A	160	ILE	0	-0.051	0.003	45.156	0.161	0.161	0.000	0.000	0.000	0.000
156	A	161	GLY	0	0.062	0.043	46.919	0.196	0.196	0.000	0.000	0.000	0.000
157	A	162	VAL	0	-0.010	-0.032	43.852	-0.045	-0.045	0.000	0.000	0.000	0.000
158	A	163	SER	0	-0.036	-0.014	46.890	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	164	GLY	0	-0.001	0.011	49.076	0.119	0.119	0.000	0.000	0.000	0.000
160	A	165	ILE	0	-0.010	-0.009	47.905	0.015	0.015	0.000	0.000	0.000	0.000
161	A	166	GLN	0	0.028	0.011	51.265	0.008	0.008	0.000	0.000	0.000	0.000
162	A	167	GLY	0	-0.024	-0.009	54.728	0.058	0.058	0.000	0.000	0.000	0.000
163	A	168	ARG	1	0.836	0.915	50.492	6.240	6.240	0.000	0.000	0.000	0.000
164	A	169	GLU	-1	-0.855	-0.922	51.349	-5.958	-5.958	0.000	0.000	0.000	0.000
165	A	170	ASP	-1	-0.834	-0.905	50.762	-6.116	-6.116	0.000	0.000	0.000	0.000
166	A	171	GLU	-1	-0.876	-0.933	51.585	-5.973	-5.973	0.000	0.000	0.000	0.000
167	A	172	LEU	0	-0.032	-0.020	49.119	-0.124	-0.124	0.000	0.000	0.000	0.000
168	A	173	LEU	0	0.004	-0.004	41.755	0.001	0.001	0.000	0.000	0.000	0.000
169	A	174	ASN	0	-0.035	-0.030	44.608	-0.194	-0.194	0.000	0.000	0.000	0.000
170	A	175	PHE	0	0.022	0.012	43.554	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	176	ILE	0	-0.019	0.005	39.296	-0.124	-0.124	0.000	0.000	0.000	0.000
172	A	177	PRO	0	0.049	0.022	38.870	0.139	0.139	0.000	0.000	0.000	0.000
173	A	178	GLY	0	0.034	0.018	39.600	-0.164	-0.164	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.066	-0.033	38.823	0.047	0.047	0.000	0.000	0.000	0.000
175	A	180	SER	0	-0.011	-0.003	42.568	0.145	0.145	0.000	0.000	0.000	0.000
176	A	181	LYS	1	0.952	0.977	45.634	6.747	6.747	0.000	0.000	0.000	0.000
177	A	182	VAL	0	-0.036	0.000	42.170	0.078	0.078	0.000	0.000	0.000	0.000
178	A	183	ARG	1	0.892	0.940	45.606	6.239	6.239	0.000	0.000	0.000	0.000
179	A	184	PHE	0	0.033	0.011	46.174	-0.183	-0.183	0.000	0.000	0.000	0.000
180	A	185	ARG	1	0.841	0.884	46.248	5.990	5.990	0.000	0.000	0.000	0.000
181	A	186	ASP	-1	-0.780	-0.866	44.196	-6.808	-6.808	0.000	0.000	0.000	0.000
182	A	187	LEU	0	-0.007	0.008	40.829	-0.201	-0.201	0.000	0.000	0.000	0.000
183	A	188	GLN	0	0.027	0.023	35.407	0.335	0.335	0.000	0.000	0.000	0.000
184	A	189	GLU	-1	-0.758	-0.870	39.875	-7.501	-7.501	0.000	0.000	0.000	0.000
185	A	190	GLY	0	-0.038	-0.018	38.776	-0.232	-0.232	0.000	0.000	0.000	0.000
186	A	191	ILE	0	-0.001	0.014	36.969	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	192	VAL	0	0.058	0.019	40.286	0.009	0.009	0.000	0.000	0.000	0.000
188	A	193	PHE	0	0.001	0.014	43.721	0.211	0.211	0.000	0.000	0.000	0.000
189	A	194	GLY	0	0.053	0.026	43.388	-0.186	-0.186	0.000	0.000	0.000	0.000
190	A	195	ASN	0	-0.013	-0.023	42.242	0.025	0.025	0.000	0.000	0.000	0.000
191	A	196	LEU	0	0.061	0.029	40.802	-0.208	-0.208	0.000	0.000	0.000	0.000
192	A	197	ASN	0	0.018	0.039	39.714	-0.312	-0.312	0.000	0.000	0.000	0.000
193	A	198	SER	0	0.017	0.016	38.342	-0.154	-0.154	0.000	0.000	0.000	0.000
194	A	199	LEU	0	0.039	0.018	31.819	-0.091	-0.091	0.000	0.000	0.000	0.000
195	A	200	PHE	0	0.050	0.020	31.920	-0.235	-0.235	0.000	0.000	0.000	0.000
196	A	201	SER	0	-0.001	-0.008	33.918	-0.186	-0.186	0.000	0.000	0.000	0.000
197	A	202	ARG	1	0.884	0.926	34.218	8.202	8.202	0.000	0.000	0.000	0.000
198	A	203	MET	0	-0.036	0.008	28.800	-0.231	-0.231	0.000	0.000	0.000	0.000
199	A	204	LEU	0	0.022	-0.005	30.124	-0.289	-0.289	0.000	0.000	0.000	0.000
200	A	205	HIS	0	-0.069	-0.032	32.056	-0.030	-0.030	0.000	0.000	0.000	0.000
201	A	206	ARG	1	0.896	0.954	26.660	11.018	11.018	0.000	0.000	0.000	0.000
202	A	207	MET	0	-0.014	0.003	26.940	-0.358	-0.358	0.000	0.000	0.000	0.000
203	A	208	GLY	0	-0.003	0.004	28.273	-0.288	-0.288	0.000	0.000	0.000	0.000
204	A	209	GLN	0	-0.070	-0.054	30.737	-0.259	-0.259	0.000	0.000	0.000	0.000
205	A	210	VAL	0	-0.039	-0.015	24.237	-0.153	-0.153	0.000	0.000	0.000	0.000
206	A	211	LEU	0	0.012	0.010	24.405	-0.540	-0.540	0.000	0.000	0.000	0.000
207	A	212	PRO	0	0.042	0.021	24.875	-0.515	-0.515	0.000	0.000	0.000	0.000
208	A	213	LYS	1	0.900	0.939	23.303	12.836	12.836	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.006	0.002	20.504	-0.680	-0.680	0.000	0.000	0.000	0.000
210	A	215	THR	0	-0.037	-0.013	15.809	0.033	0.033	0.000	0.000	0.000	0.000
211	A	216	ALA	0	0.045	0.011	18.927	0.349	0.349	0.000	0.000	0.000	0.000
212	A	217	VAL	0	-0.006	0.015	20.248	-0.383	-0.383	0.000	0.000	0.000	0.000
213	A	218	PHE	0	0.031	0.013	18.358	0.296	0.296	0.000	0.000	0.000	0.000
214	A	219	ILE	0	-0.010	0.006	23.266	0.117	0.117	0.000	0.000	0.000	0.000
215	A	220	ASN	0	0.040	0.026	26.233	-0.127	-0.127	0.000	0.000	0.000	0.000
216	A	221	SER	0	-0.043	-0.013	27.934	0.549	0.549	0.000	0.000	0.000	0.000
217	A	222	PHE	0	0.034	0.022	29.358	-0.397	-0.397	0.000	0.000	0.000	0.000
218	A	223	GLU	-1	-0.781	-0.870	29.275	-10.602	-10.602	0.000	0.000	0.000	0.000
219	A	224	GLU	-1	-0.782	-0.883	32.926	-9.310	-9.310	0.000	0.000	0.000	0.000
220	A	225	LEU	0	-0.077	-0.025	35.328	0.277	0.277	0.000	0.000	0.000	0.000
221	A	226	ASP	-1	-0.846	-0.937	36.682	-7.797	-7.797	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.842	-0.920	36.576	-8.510	-8.510	0.000	0.000	0.000	0.000
223	A	228	SER	0	-0.059	-0.027	36.863	-0.112	-0.112	0.000	0.000	0.000	0.000
224	A	229	LEU	0	-0.038	-0.024	35.144	-0.129	-0.129	0.000	0.000	0.000	0.000
225	A	230	THR	0	-0.013	-0.009	31.423	-0.382	-0.382	0.000	0.000	0.000	0.000
226	A	231	ASN	0	-0.018	-0.022	32.488	-0.526	-0.526	0.000	0.000	0.000	0.000
227	A	232	ASP	-1	-0.820	-0.880	33.939	-8.936	-8.936	0.000	0.000	0.000	0.000
228	A	233	LEU	0	0.010	0.003	30.554	-0.222	-0.222	0.000	0.000	0.000	0.000
229	A	234	LYS	1	0.815	0.885	28.433	10.384	10.384	0.000	0.000	0.000	0.000
230	A	235	SER	0	-0.075	-0.023	30.099	-0.114	-0.114	0.000	0.000	0.000	0.000
231	A	236	LYS	1	0.842	0.934	31.592	9.072	9.072	0.000	0.000	0.000	0.000
232	A	237	LEU	0	-0.038	-0.024	26.299	-0.259	-0.259	0.000	0.000	0.000	0.000
233	A	238	LYS	1	0.859	0.953	21.258	14.432	14.432	0.000	0.000	0.000	0.000
234	A	239	THR	0	0.000	-0.010	21.878	-0.292	-0.292	0.000	0.000	0.000	0.000
235	A	240	TYR	0	-0.027	-0.006	24.066	-0.136	-0.136	0.000	0.000	0.000	0.000
236	A	241	LEU	0	0.027	0.016	20.673	0.163	0.163	0.000	0.000	0.000	0.000
237	A	242	ASN	0	-0.002	-0.003	24.795	0.053	0.053	0.000	0.000	0.000	0.000
238	A	243	ILE	0	0.047	0.022	21.643	-0.193	-0.193	0.000	0.000	0.000	0.000
239	A	244	GLY	0	0.007	0.000	25.584	-0.249	-0.249	0.000	0.000	0.000	0.000
240	A	245	PRO	0	0.051	0.036	28.413	0.058	0.058	0.000	0.000	0.000	0.000
241	A	246	PHE	0	-0.009	-0.042	24.420	0.024	0.024	0.000	0.000	0.000	0.000
242	A	247	ASN	0	-0.049	-0.036	28.522	-0.252	-0.252	0.000	0.000	0.000	0.000
243	A	248	LEU	0	-0.014	0.005	31.452	0.116	0.116	0.000	0.000	0.000	0.000
244	A	249	ILE	0	0.004	0.021	27.327	-0.036	-0.036	0.000	0.000	0.000	0.000
245	A	250	THR	0	-0.046	-0.020	24.989	-0.387	-0.387	0.000	0.000	0.000	0.000
246	A	251	PRO	0	0.035	0.010	25.546	0.192	0.192	0.000	0.000	0.000	0.000
247	A	252	PRO	0	-0.040	-0.001	23.049	0.100	0.100	0.000	0.000	0.000	0.000
248	A	253	PRO	0	-0.030	-0.005	25.370	-0.112	-0.112	0.000	0.000	0.000	0.000
249	A	254	VAL	0	0.015	-0.006	27.930	0.164	0.164	0.000	0.000	0.000	0.000
250	A	255	VAL	0	0.055	0.032	30.058	0.225	0.225	0.000	0.000	0.000	0.000
251	A	256	PRO	0	-0.049	-0.008	33.389	0.056	0.056	0.000	0.000	0.000	0.000
252	A	257	ASN	0	0.086	0.039	35.544	0.225	0.225	0.000	0.000	0.000	0.000
253	A	258	THR	0	-0.037	-0.017	38.487	0.158	0.158	0.000	0.000	0.000	0.000
254	A	259	THR	0	0.015	-0.021	41.403	0.231	0.231	0.000	0.000	0.000	0.000
255	A	260	GLY	0	0.053	0.048	44.022	0.097	0.097	0.000	0.000	0.000	0.000
256	A	261	CYS	0	-0.071	-0.058	44.536	0.137	0.137	0.000	0.000	0.000	0.000
257	A	262	LEU	0	0.027	0.022	41.284	0.007	0.007	0.000	0.000	0.000	0.000
258	A	263	GLN	0	-0.029	-0.018	46.023	0.029	0.029	0.000	0.000	0.000	0.000
259	A	264	TRP	0	-0.003	-0.012	48.929	0.110	0.110	0.000	0.000	0.000	0.000
260	A	265	LEU	0	-0.025	-0.007	46.099	0.136	0.136	0.000	0.000	0.000	0.000
261	A	266	LYS	1	0.887	0.936	49.382	6.070	6.070	0.000	0.000	0.000	0.000
262	A	267	GLU	-1	-0.860	-0.906	50.749	-5.764	-5.764	0.000	0.000	0.000	0.000
263	A	268	ARG	1	0.804	0.918	52.731	5.892	5.892	0.000	0.000	0.000	0.000
264	A	269	LYS	1	0.952	0.971	53.769	5.353	5.353	0.000	0.000	0.000	0.000
265	A	270	PRO	0	0.045	0.018	52.399	-0.036	-0.036	0.000	0.000	0.000	0.000
266	A	271	THR	0	-0.059	-0.027	51.074	0.127	0.127	0.000	0.000	0.000	0.000
267	A	272	SER	0	-0.032	-0.029	52.459	0.087	0.087	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.022	-0.006	50.148	0.075	0.075	0.000	0.000	0.000	0.000
269	A	274	VAL	0	0.013	0.006	50.248	-0.105	-0.105	0.000	0.000	0.000	0.000
270	A	275	TYR	0	-0.005	-0.025	41.141	0.031	0.031	0.000	0.000	0.000	0.000
271	A	276	ILE	0	-0.014	-0.009	46.715	0.038	0.038	0.000	0.000	0.000	0.000
272	A	277	SER	0	0.015	0.004	40.556	-0.061	-0.061	0.000	0.000	0.000	0.000
273	A	278	PHE	0	0.044	0.004	42.356	0.036	0.036	0.000	0.000	0.000	0.000
274	A	279	GLY	0	0.013	0.024	38.100	-0.104	-0.104	0.000	0.000	0.000	0.000
275	A	280	THR	0	0.027	-0.003	33.718	0.136	0.136	0.000	0.000	0.000	0.000
276	A	281	VAL	0	-0.037	-0.018	35.432	0.018	0.018	0.000	0.000	0.000	0.000
277	A	282	THR	0	0.013	0.024	38.354	0.079	0.079	0.000	0.000	0.000	0.000
278	A	283	THR	0	-0.066	-0.044	41.885	0.023	0.023	0.000	0.000	0.000	0.000
279	A	284	PRO	0	0.017	0.024	45.459	0.000	0.000	0.000	0.000	0.000	0.000
280	A	285	PRO	0	0.042	0.033	48.629	0.016	0.016	0.000	0.000	0.000	0.000
281	A	286	PRO	0	0.058	0.008	51.252	0.050	0.050	0.000	0.000	0.000	0.000
282	A	287	ALA	0	0.035	0.022	54.046	0.053	0.053	0.000	0.000	0.000	0.000
283	A	288	GLU	-1	-0.738	-0.834	51.568	-6.125	-6.125	0.000	0.000	0.000	0.000
284	A	289	VAL	0	-0.039	-0.011	50.746	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.059	0.032	53.367	0.029	0.029	0.000	0.000	0.000	0.000
286	A	291	ALA	0	0.029	0.034	56.320	0.053	0.053	0.000	0.000	0.000	0.000
287	A	292	LEU	0	-0.006	-0.007	50.827	0.046	0.046	0.000	0.000	0.000	0.000
288	A	293	SER	0	-0.046	-0.039	55.090	0.048	0.048	0.000	0.000	0.000	0.000
289	A	294	GLU	-1	-0.883	-0.963	56.777	-5.043	-5.043	0.000	0.000	0.000	0.000
290	A	295	ALA	0	-0.017	-0.013	56.668	0.082	0.082	0.000	0.000	0.000	0.000
291	A	296	LEU	0	-0.014	0.012	52.911	0.042	0.042	0.000	0.000	0.000	0.000
292	A	297	GLU	-1	-0.816	-0.894	57.498	-5.006	-5.006	0.000	0.000	0.000	0.000
293	A	298	ALA	0	-0.074	-0.051	60.699	0.089	0.089	0.000	0.000	0.000	0.000
294	A	299	SER	0	-0.047	-0.043	59.125	0.046	0.046	0.000	0.000	0.000	0.000
295	A	300	ARG	1	0.901	0.957	60.473	4.874	4.874	0.000	0.000	0.000	0.000
296	A	301	VAL	0	0.020	0.034	55.439	0.001	0.001	0.000	0.000	0.000	0.000
297	A	302	PRO	0	0.010	-0.007	54.629	-0.042	-0.042	0.000	0.000	0.000	0.000
298	A	303	PHE	0	-0.001	0.007	51.432	-0.081	-0.081	0.000	0.000	0.000	0.000
299	A	304	ILE	0	0.011	0.006	46.255	0.017	0.017	0.000	0.000	0.000	0.000
300	A	305	TRP	0	-0.012	-0.016	47.157	-0.036	-0.036	0.000	0.000	0.000	0.000
301	A	306	SER	0	-0.003	0.007	41.468	0.033	0.033	0.000	0.000	0.000	0.000
302	A	307	LEU	0	-0.003	-0.015	44.694	0.005	0.005	0.000	0.000	0.000	0.000
303	A	308	ARG	1	0.940	0.962	38.784	7.713	7.713	0.000	0.000	0.000	0.000
304	A	309	ASP	-1	-0.749	-0.907	44.742	-6.543	-6.543	0.000	0.000	0.000	0.000
305	A	310	LYS	1	0.896	0.937	45.317	6.762	6.762	0.000	0.000	0.000	0.000
306	A	311	ALA	0	0.007	0.008	47.527	0.093	0.093	0.000	0.000	0.000	0.000
307	A	312	ARG	1	0.875	0.942	48.855	6.344	6.344	0.000	0.000	0.000	0.000
308	A	313	VAL	0	-0.018	-0.006	51.730	0.102	0.102	0.000	0.000	0.000	0.000
309	A	314	HIS	0	-0.018	-0.002	50.922	0.173	0.173	0.000	0.000	0.000	0.000
310	A	315	LEU	0	-0.033	-0.005	52.529	0.022	0.022	0.000	0.000	0.000	0.000
311	A	316	PRO	0	0.003	0.002	56.080	0.052	0.052	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.884	-0.941	59.751	-4.958	-4.958	0.000	0.000	0.000	0.000
313	A	318	GLY	0	0.018	0.010	61.858	0.057	0.057	0.000	0.000	0.000	0.000
314	A	319	PHE	0	-0.024	-0.008	54.526	-0.016	-0.016	0.000	0.000	0.000	0.000
315	A	320	LEU	0	0.025	0.020	53.978	-0.045	-0.045	0.000	0.000	0.000	0.000
316	A	321	GLU	-1	-0.897	-0.964	57.820	-5.198	-5.198	0.000	0.000	0.000	0.000
317	A	322	LYS	1	0.821	0.895	61.119	5.050	5.050	0.000	0.000	0.000	0.000
318	A	323	THR	0	-0.003	-0.018	57.145	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.896	0.961	57.221	5.123	5.123	0.000	0.000	0.000	0.000
320	A	325	GLY	0	-0.007	0.012	57.796	-0.027	-0.027	0.000	0.000	0.000	0.000
321	A	326	TYR	0	-0.049	-0.033	57.054	-0.023	-0.023	0.000	0.000	0.000	0.000
322	A	327	GLY	0	0.057	0.028	54.006	-0.073	-0.073	0.000	0.000	0.000	0.000
323	A	328	MET	0	-0.040	0.003	48.718	-0.019	-0.019	0.000	0.000	0.000	0.000
324	A	329	VAL	0	0.021	0.006	49.475	-0.048	-0.048	0.000	0.000	0.000	0.000
325	A	330	VAL	0	-0.010	-0.004	44.823	0.065	0.065	0.000	0.000	0.000	0.000
326	A	331	PRO	0	-0.006	0.013	42.771	-0.061	-0.061	0.000	0.000	0.000	0.000
327	A	332	TRP	0	-0.024	-0.022	35.097	-0.200	-0.200	0.000	0.000	0.000	0.000
328	A	333	ALA	0	0.051	0.022	40.477	0.183	0.183	0.000	0.000	0.000	0.000
329	A	334	PRO	0	-0.022	0.017	38.553	-0.190	-0.190	0.000	0.000	0.000	0.000
330	A	335	GLN	0	-0.014	-0.001	37.599	0.226	0.226	0.000	0.000	0.000	0.000
331	A	336	ALA	0	0.053	0.017	35.766	0.130	0.130	0.000	0.000	0.000	0.000
332	A	337	GLU	-1	-0.861	-0.949	37.637	-8.096	-8.096	0.000	0.000	0.000	0.000
333	A	338	VAL	0	-0.035	-0.028	39.981	0.184	0.184	0.000	0.000	0.000	0.000
334	A	339	LEU	0	-0.053	-0.032	39.839	0.154	0.154	0.000	0.000	0.000	0.000
335	A	340	ALA	0	0.019	0.013	39.860	0.071	0.071	0.000	0.000	0.000	0.000
336	A	341	HIS	0	0.005	0.027	42.003	0.092	0.092	0.000	0.000	0.000	0.000
337	A	342	GLU	-1	-0.828	-0.922	45.248	-6.553	-6.553	0.000	0.000	0.000	0.000
338	A	343	ALA	0	-0.031	-0.008	48.308	0.148	0.148	0.000	0.000	0.000	0.000
339	A	344	VAL	0	-0.045	-0.021	46.214	0.135	0.135	0.000	0.000	0.000	0.000
340	A	345	GLY	0	0.007	-0.006	48.846	-0.016	-0.016	0.000	0.000	0.000	0.000
341	A	346	ALA	0	-0.033	-0.022	49.008	0.033	0.033	0.000	0.000	0.000	0.000
342	A	347	PHE	0	-0.001	-0.003	40.694	-0.053	-0.053	0.000	0.000	0.000	0.000
343	A	348	VAL	0	-0.020	-0.001	46.639	-0.015	-0.015	0.000	0.000	0.000	0.000
344	A	349	THR	0	0.029	0.013	41.914	-0.144	-0.144	0.000	0.000	0.000	0.000
345	A	350	HIS	0	0.016	0.012	37.456	0.245	0.245	0.000	0.000	0.000	0.000
346	A	351	CYS	0	0.009	0.004	41.128	-0.012	-0.012	0.000	0.000	0.000	0.000
347	A	352	GLY	0	0.032	0.018	37.189	-0.141	-0.141	0.000	0.000	0.000	0.000
348	A	353	TRP	0	0.036	0.021	31.332	0.225	0.225	0.000	0.000	0.000	0.000
349	A	354	ASN	0	-0.023	-0.022	29.787	0.098	0.098	0.000	0.000	0.000	0.000
350	A	355	SER	0	0.043	0.012	33.682	0.069	0.069	0.000	0.000	0.000	0.000
351	A	356	LEU	0	-0.009	0.021	37.199	0.209	0.209	0.000	0.000	0.000	0.000
352	A	357	TRP	0	0.104	0.028	34.161	0.184	0.184	0.000	0.000	0.000	0.000
353	A	358	GLU	-1	-0.894	-0.931	34.356	-8.737	-8.737	0.000	0.000	0.000	0.000
354	A	359	SER	0	0.018	-0.012	37.272	0.148	0.148	0.000	0.000	0.000	0.000
355	A	360	VAL	0	-0.041	-0.014	38.370	0.168	0.168	0.000	0.000	0.000	0.000
356	A	361	ALA	0	-0.007	-0.004	36.716	0.092	0.092	0.000	0.000	0.000	0.000
357	A	362	GLY	0	0.033	0.025	38.831	0.093	0.093	0.000	0.000	0.000	0.000
358	A	363	GLY	0	-0.033	-0.006	42.048	0.150	0.150	0.000	0.000	0.000	0.000
359	A	364	VAL	0	-0.036	-0.006	43.924	0.213	0.213	0.000	0.000	0.000	0.000
360	A	365	PRO	0	-0.021	-0.005	44.890	-0.120	-0.120	0.000	0.000	0.000	0.000
361	A	366	LEU	0	-0.011	0.002	42.596	0.036	0.036	0.000	0.000	0.000	0.000
362	A	367	ILE	0	-0.015	-0.010	46.622	0.148	0.148	0.000	0.000	0.000	0.000
363	A	368	CYS	0	-0.023	-0.013	46.297	-0.135	-0.135	0.000	0.000	0.000	0.000
364	A	369	ARG	1	0.789	0.866	46.380	6.599	6.599	0.000	0.000	0.000	0.000
365	A	370	PRO	0	0.002	0.015	43.534	-0.104	-0.104	0.000	0.000	0.000	0.000
366	A	371	PHE	0	-0.045	-0.034	42.796	0.190	0.190	0.000	0.000	0.000	0.000
367	A	372	PHE	0	-0.026	-0.019	36.660	0.077	0.077	0.000	0.000	0.000	0.000
368	A	373	GLY	0	-0.001	-0.013	37.547	-0.127	-0.127	0.000	0.000	0.000	0.000
369	A	374	ASP	-1	-0.815	-0.918	35.435	-8.598	-8.598	0.000	0.000	0.000	0.000
370	A	375	GLN	0	0.028	0.030	37.575	0.329	0.329	0.000	0.000	0.000	0.000
371	A	376	ARG	1	0.803	0.889	40.192	7.341	7.341	0.000	0.000	0.000	0.000
372	A	377	LEU	0	0.011	0.020	38.053	0.115	0.115	0.000	0.000	0.000	0.000
373	A	378	ASN	0	-0.073	-0.047	36.544	-0.018	-0.018	0.000	0.000	0.000	0.000
374	A	379	GLY	0	0.033	0.016	40.521	0.067	0.067	0.000	0.000	0.000	0.000
375	A	380	ARG	1	0.767	0.850	44.068	6.714	6.714	0.000	0.000	0.000	0.000
376	A	381	MET	0	0.004	0.002	38.109	0.016	0.016	0.000	0.000	0.000	0.000
377	A	382	VAL	0	0.002	-0.011	42.066	0.051	0.051	0.000	0.000	0.000	0.000
378	A	383	GLU	-1	-0.948	-0.987	44.399	-6.440	-6.440	0.000	0.000	0.000	0.000
379	A	384	ASP	-1	-0.830	-0.918	47.415	-6.276	-6.276	0.000	0.000	0.000	0.000
380	A	385	VAL	0	-0.093	-0.047	42.591	0.051	0.051	0.000	0.000	0.000	0.000
381	A	386	LEU	0	0.017	0.003	40.453	0.011	0.011	0.000	0.000	0.000	0.000
382	A	387	GLU	-1	-0.955	-0.952	45.145	-6.122	-6.122	0.000	0.000	0.000	0.000
383	A	388	ILE	0	0.013	0.003	42.026	0.072	0.072	0.000	0.000	0.000	0.000
384	A	389	GLY	0	0.000	-0.020	46.521	-0.045	-0.045	0.000	0.000	0.000	0.000
385	A	390	VAL	0	-0.076	-0.031	48.138	0.109	0.109	0.000	0.000	0.000	0.000
386	A	391	ARG	1	0.885	0.934	49.974	5.686	5.686	0.000	0.000	0.000	0.000
387	A	392	ILE	0	-0.003	-0.001	50.814	0.118	0.118	0.000	0.000	0.000	0.000
388	A	393	GLU	-1	-0.824	-0.889	53.427	-5.536	-5.536	0.000	0.000	0.000	0.000
389	A	394	GLY	0	-0.015	-0.010	55.956	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	395	GLY	0	-0.016	-0.002	51.616	-0.045	-0.045	0.000	0.000	0.000	0.000
391	A	396	VAL	0	-0.032	-0.019	50.857	-0.122	-0.122	0.000	0.000	0.000	0.000
392	A	397	PHE	0	-0.021	-0.028	48.790	0.060	0.060	0.000	0.000	0.000	0.000
393	A	398	THR	0	0.045	0.015	54.297	0.098	0.098	0.000	0.000	0.000	0.000
394	A	399	LYS	1	0.958	0.993	57.766	4.917	4.917	0.000	0.000	0.000	0.000
395	A	400	SER	0	0.022	0.003	59.665	-0.053	-0.053	0.000	0.000	0.000	0.000
396	A	401	GLY	0	0.057	0.035	57.884	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	402	LEU	0	0.011	0.010	52.527	-0.065	-0.065	0.000	0.000	0.000	0.000
398	A	403	MET	0	-0.033	-0.012	56.275	-0.016	-0.016	0.000	0.000	0.000	0.000
399	A	404	SER	0	-0.005	-0.002	59.023	0.041	0.041	0.000	0.000	0.000	0.000
400	A	405	CYS	0	-0.047	-0.023	53.601	-0.048	-0.048	0.000	0.000	0.000	0.000
401	A	406	PHE	0	0.023	-0.006	52.819	-0.085	-0.085	0.000	0.000	0.000	0.000
402	A	407	ASP	-1	-0.793	-0.878	55.930	-5.211	-5.211	0.000	0.000	0.000	0.000
403	A	408	GLN	0	0.001	-0.010	55.817	0.045	0.045	0.000	0.000	0.000	0.000
404	A	409	ILE	0	0.005	-0.003	50.643	-0.028	-0.028	0.000	0.000	0.000	0.000
405	A	410	LEU	0	-0.031	-0.001	52.843	-0.049	-0.049	0.000	0.000	0.000	0.000
406	A	411	SER	0	-0.026	-0.014	55.857	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	412	GLN	0	-0.080	-0.037	58.600	0.070	0.070	0.000	0.000	0.000	0.000
408	A	413	GLU	-1	-0.827	-0.908	57.663	-5.579	-5.579	0.000	0.000	0.000	0.000
409	A	414	LYS	1	0.915	0.962	53.625	5.819	5.819	0.000	0.000	0.000	0.000
410	A	415	GLY	0	0.087	0.038	53.169	-0.107	-0.107	0.000	0.000	0.000	0.000
411	A	416	LYS	1	0.826	0.914	52.514	5.307	5.307	0.000	0.000	0.000	0.000
412	A	417	LYS	1	0.939	0.962	52.722	5.511	5.511	0.000	0.000	0.000	0.000
413	A	418	LEU	0	0.001	0.023	49.192	-0.100	-0.100	0.000	0.000	0.000	0.000
414	A	419	ARG	1	0.921	0.943	48.058	5.887	5.887	0.000	0.000	0.000	0.000
415	A	420	GLU	-1	-0.993	-0.981	48.177	-6.122	-6.122	0.000	0.000	0.000	0.000
416	A	421	ASN	0	0.003	-0.009	46.934	-0.104	-0.104	0.000	0.000	0.000	0.000
417	A	422	LEU	0	-0.009	-0.002	43.080	-0.186	-0.186	0.000	0.000	0.000	0.000
418	A	423	ARG	1	0.904	0.961	43.067	6.273	6.273	0.000	0.000	0.000	0.000
419	A	424	ALA	0	0.025	0.019	43.385	-0.146	-0.146	0.000	0.000	0.000	0.000
420	A	425	LEU	0	0.001	0.010	39.636	-0.176	-0.176	0.000	0.000	0.000	0.000
421	A	426	ARG	1	0.875	0.934	38.526	7.378	7.378	0.000	0.000	0.000	0.000
422	A	427	GLU	-1	-0.790	-0.861	38.433	-7.922	-7.922	0.000	0.000	0.000	0.000
423	A	428	THR	0	-0.049	-0.040	37.890	-0.132	-0.132	0.000	0.000	0.000	0.000
424	A	429	ALA	0	-0.013	-0.001	34.923	-0.245	-0.245	0.000	0.000	0.000	0.000
425	A	430	ASP	-1	-0.858	-0.954	34.070	-8.805	-8.805	0.000	0.000	0.000	0.000
426	A	431	ARG	1	0.765	0.852	34.480	7.600	7.600	0.000	0.000	0.000	0.000
427	A	432	ALA	0	0.002	0.010	32.419	-0.226	-0.226	0.000	0.000	0.000	0.000
428	A	433	VAL	0	-0.054	-0.028	29.739	-0.424	-0.424	0.000	0.000	0.000	0.000
429	A	434	GLY	0	0.065	0.054	29.925	-0.216	-0.216	0.000	0.000	0.000	0.000
430	A	435	PRO	0	-0.017	-0.023	30.167	-0.345	-0.345	0.000	0.000	0.000	0.000
431	A	436	LYS	1	0.825	0.910	30.167	10.565	10.565	0.000	0.000	0.000	0.000
432	A	437	GLY	0	0.053	0.054	31.270	0.128	0.128	0.000	0.000	0.000	0.000
433	A	438	SER	0	-0.011	-0.040	29.414	-0.535	-0.535	0.000	0.000	0.000	0.000
434	A	439	SER	0	-0.005	-0.024	27.391	-0.457	-0.457	0.000	0.000	0.000	0.000
435	A	440	THR	0	-0.071	-0.038	25.686	-0.649	-0.649	0.000	0.000	0.000	0.000
436	A	441	GLU	-1	-0.833	-0.914	24.503	-12.103	-12.103	0.000	0.000	0.000	0.000
437	A	442	ASN	0	-0.050	-0.041	23.804	-0.852	-0.852	0.000	0.000	0.000	0.000
438	A	443	PHE	0	-0.011	-0.021	19.055	-0.692	-0.692	0.000	0.000	0.000	0.000
439	A	444	ILE	0	0.004	0.007	19.822	-0.870	-0.870	0.000	0.000	0.000	0.000
440	A	445	THR	0	0.025	0.010	18.711	-0.933	-0.933	0.000	0.000	0.000	0.000
441	A	446	LEU	0	-0.031	-0.020	17.405	-0.811	-0.811	0.000	0.000	0.000	0.000
442	A	447	VAL	0	-0.001	-0.002	15.116	-1.262	-1.262	0.000	0.000	0.000	0.000
443	A	448	ASP	-1	-0.877	-0.922	13.922	-20.624	-20.624	0.000	0.000	0.000	0.000
444	A	449	LEU	0	-0.075	-0.045	13.302	-1.936	-1.936	0.000	0.000	0.000	0.000
445	A	450	VAL	0	-0.046	-0.029	11.333	-1.416	-1.416	0.000	0.000	0.000	0.000
446	A	451	SER	0	-0.052	-0.036	9.551	-2.973	-2.973	0.000	0.000	0.000	0.000
447	A	452	LYS	1	0.900	0.961	9.128	23.667	23.667	0.000	0.000	0.000	0.000
450	A	455	ASP	-2	-1.824	-1.892	5.887	-67.046	-67.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:THR)