FMO DATABASE

FMODB ID: YVGJ2

Calculation Name: 2O6Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name: {2-[(1s)-1-aminoethyl]-4-methylidene-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid

Ligand 3-letter code: MDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2O6Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q3IWB0

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	515
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9113870.68155
FMO2-HF: Nuclear repulsion	8923978.600817
FMO2-HF: Total energy	-189892.080733
FMO2-MP2: Total energy	-190448.500408

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:7:PRO)

Summations of interaction energy for fragment #1(A:7:PRO)

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.
-0.355	1.056	-0.003	-0.52	-0.888	0.002

Interaction energy analysis for fragmet #1(A:7:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.017

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	9	PRO	0	0.053	0.036	3.648	-1.889	-0.478	-0.003	-0.520	-0.888	0.002
4	A	10	ALA	0	-0.021	-0.007	5.910	0.609	0.609	0.000	0.000	0.000	0.000
5	A	11	VAL	0	0.019	0.021	8.827	-0.046	-0.046	0.000	0.000	0.000	0.000
6	A	12	GLU	-1	-0.913	-0.969	12.484	-0.211	-0.211	0.000	0.000	0.000	0.000
7	A	13	LEU	0	0.015	0.010	14.680	0.009	0.009	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.750	-0.889	18.097	-0.103	-0.103	0.000	0.000	0.000	0.000
9	A	15	ARG	1	0.901	0.944	20.969	0.097	0.097	0.000	0.000	0.000	0.000
10	A	16	HIS	0	-0.007	0.010	21.946	0.002	0.002	0.000	0.000	0.000	0.000
11	A	17	ILE	0	0.006	0.019	16.935	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.802	-0.876	18.409	-0.149	-0.149	0.000	0.000	0.000	0.000
13	A	19	LEU	0	0.054	0.005	19.484	0.005	0.005	0.000	0.000	0.000	0.000
14	A	20	ASP	-1	-0.801	-0.860	16.357	-0.060	-0.060	0.000	0.000	0.000	0.000
15	A	21	GLN	0	-0.043	-0.046	14.527	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	22	ALA	0	0.004	0.001	15.167	0.018	0.018	0.000	0.000	0.000	0.000
17	A	23	HIS	0	0.056	0.019	15.511	0.050	0.050	0.000	0.000	0.000	0.000
18	A	24	ALA	0	-0.013	0.022	11.363	0.054	0.054	0.000	0.000	0.000	0.000
19	A	25	VAL	0	0.012	0.010	12.423	0.073	0.073	0.000	0.000	0.000	0.000
20	A	26	ALA	0	0.005	0.010	14.227	0.066	0.066	0.000	0.000	0.000	0.000
21	A	27	SER	0	-0.029	-0.035	13.908	0.049	0.049	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.039	0.012	12.593	0.086	0.086	0.000	0.000	0.000	0.000
23	A	29	GLY	0	-0.019	-0.004	9.126	0.236	0.236	0.000	0.000	0.000	0.000
24	A	30	ALA	0	-0.055	-0.028	7.618	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	31	ARG	1	0.937	0.958	7.008	0.035	0.035	0.000	0.000	0.000	0.000
26	A	32	ILE	0	0.009	0.003	9.969	-0.094	-0.094	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.012	0.003	12.704	0.049	0.049	0.000	0.000	0.000	0.000
28	A	34	LEU	0	0.003	0.015	14.687	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	35	ALA	0	0.046	0.027	17.936	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	36	PRO	0	-0.006	-0.006	17.976	0.026	0.026	0.000	0.000	0.000	0.000
31	A	37	PRO	0	0.027	0.011	21.090	0.015	0.015	0.000	0.000	0.000	0.000
32	A	38	ALA	0	0.034	0.024	21.646	0.012	0.012	0.000	0.000	0.000	0.000
33	A	39	ARG	1	0.869	0.908	21.164	0.096	0.096	0.000	0.000	0.000	0.000
34	A	40	ASP	-1	-0.798	-0.867	23.739	-0.059	-0.059	0.000	0.000	0.000	0.000
35	A	41	ARG	1	0.747	0.860	24.052	0.092	0.092	0.000	0.000	0.000	0.000
36	A	42	CYS	0	-0.040	-0.014	25.636	0.008	0.008	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.827	0.894	24.867	0.045	0.045	0.000	0.000	0.000	0.000
38	A	44	ALA	0	0.002	0.004	29.705	0.004	0.004	0.000	0.000	0.000	0.000
39	A	45	SER	0	-0.042	-0.039	31.008	0.005	0.005	0.000	0.000	0.000	0.000
40	A	46	GLU	-1	-0.849	-0.912	29.952	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.025	-0.016	32.826	0.003	0.003	0.000	0.000	0.000	0.000
42	A	48	ARG	1	0.853	0.930	33.203	0.033	0.033	0.000	0.000	0.000	0.000
43	A	49	LEU	0	0.021	0.021	34.715	0.002	0.002	0.000	0.000	0.000	0.000
44	A	50	GLY	0	0.018	0.002	36.924	0.002	0.002	0.000	0.000	0.000	0.000
45	A	51	ALA	0	-0.050	-0.036	38.657	0.001	0.001	0.000	0.000	0.000	0.000
46	A	52	VAL	0	0.016	0.001	40.608	0.001	0.001	0.000	0.000	0.000	0.000
47	A	53	ILE	0	-0.026	-0.009	38.759	0.002	0.002	0.000	0.000	0.000	0.000
48	A	54	ARG	1	0.854	0.941	40.547	0.009	0.009	0.000	0.000	0.000	0.000
49	A	55	GLU	-1	-0.849	-0.916	44.532	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	56	ALA	0	-0.017	-0.003	46.543	0.000	0.000	0.000	0.000	0.000	0.000
51	A	57	ARG	1	0.846	0.919	45.015	0.008	0.008	0.000	0.000	0.000	0.000
52	A	58	HIS	0	0.010	-0.001	46.036	0.001	0.001	0.000	0.000	0.000	0.000
53	A	59	VAL	0	0.024	-0.001	41.496	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	60	TYR	0	0.039	0.022	41.128	0.002	0.002	0.000	0.000	0.000	0.000
55	A	61	GLY	0	0.011	-0.007	41.227	0.000	0.000	0.000	0.000	0.000	0.000
56	A	62	LEU	0	-0.072	-0.031	38.878	0.002	0.002	0.000	0.000	0.000	0.000
57	A	63	THR	0	0.042	0.031	42.874	0.000	0.000	0.000	0.000	0.000	0.000
58	A	64	THR	0	-0.035	-0.017	45.794	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	65	GLY	0	0.042	0.028	45.759	0.002	0.002	0.000	0.000	0.000	0.000
60	A	66	PHE	0	0.025	0.003	41.373	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.069	0.033	45.258	0.001	0.001	0.000	0.000	0.000	0.000
62	A	68	PRO	0	0.027	0.008	46.912	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.070	-0.036	48.461	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	70	ALA	0	-0.003	0.008	47.716	0.000	0.000	0.000	0.000	0.000	0.000
65	A	71	ASN	0	0.051	0.024	49.192	0.000	0.000	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.858	0.934	51.299	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	73	LEU	0	0.033	0.011	50.439	0.001	0.001	0.000	0.000	0.000	0.000
68	A	74	ILE	0	-0.070	-0.032	46.738	0.001	0.001	0.000	0.000	0.000	0.000
69	A	75	SER	0	-0.011	-0.024	48.869	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	76	GLY	0	0.054	0.028	46.728	0.001	0.001	0.000	0.000	0.000	0.000
71	A	77	GLU	-1	-0.769	-0.852	45.673	0.013	0.013	0.000	0.000	0.000	0.000
72	A	78	ASN	0	-0.023	-0.037	45.722	0.003	0.003	0.000	0.000	0.000	0.000
73	A	79	VAL	0	0.016	0.014	41.231	0.002	0.002	0.000	0.000	0.000	0.000
74	A	80	ARG	1	0.867	0.934	38.194	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	81	THR	0	0.044	0.017	41.004	0.003	0.003	0.000	0.000	0.000	0.000
76	A	82	LEU	0	-0.028	0.005	42.949	0.002	0.002	0.000	0.000	0.000	0.000
77	A	83	GLN	0	-0.004	-0.032	37.459	0.003	0.003	0.000	0.000	0.000	0.000
78	A	84	ALA	0	0.004	0.011	38.239	0.002	0.002	0.000	0.000	0.000	0.000
79	A	85	ASN	0	-0.002	-0.020	39.233	0.004	0.004	0.000	0.000	0.000	0.000
80	A	86	LEU	0	-0.037	-0.002	37.844	0.001	0.001	0.000	0.000	0.000	0.000
81	A	87	VAL	0	0.014	0.004	34.618	0.001	0.001	0.000	0.000	0.000	0.000
82	A	88	HIS	0	-0.012	-0.009	37.369	0.005	0.005	0.000	0.000	0.000	0.000
83	A	89	HIS	0	-0.013	0.010	39.943	0.002	0.002	0.000	0.000	0.000	0.000
84	A	90	LEU	0	0.030	0.019	37.305	0.000	0.000	0.000	0.000	0.000	0.000
85	A	91	ALA	0	-0.022	0.005	36.455	0.002	0.002	0.000	0.000	0.000	0.000
86	A	92	SER	0	-0.043	-0.034	37.506	0.002	0.002	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.020	-0.004	36.892	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	94	VAL	0	-0.039	-0.021	37.850	0.003	0.003	0.000	0.000	0.000	0.000
89	A	95	GLY	0	-0.040	-0.030	36.806	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	96	PRO	0	0.028	0.020	32.202	0.002	0.002	0.000	0.000	0.000	0.000
91	A	97	VAL	0	0.010	0.009	28.403	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	98	LEU	0	-0.022	-0.011	26.989	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	99	ASP	-1	-0.777	-0.853	23.095	0.134	0.134	0.000	0.000	0.000	0.000
94	A	100	TRP	0	0.012	-0.005	14.531	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	101	THR	0	0.044	0.018	18.036	0.010	0.010	0.000	0.000	0.000	0.000
96	A	102	THR	0	-0.007	-0.026	19.940	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	103	ALA	0	-0.030	-0.013	23.326	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	104	ARG	1	0.766	0.864	14.235	-0.275	-0.275	0.000	0.000	0.000	0.000
99	A	105	ALA	0	0.009	0.010	20.715	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	106	MET	0	-0.060	-0.011	21.672	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	107	VAL	0	0.003	-0.005	20.904	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.008	0.007	18.225	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	109	ALA	0	0.022	0.006	21.297	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	110	ARG	1	0.748	0.880	24.613	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	111	LEU	0	0.009	-0.007	19.113	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	112	VAL	0	0.010	0.005	21.515	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	113	SER	0	0.001	-0.008	23.946	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	114	ILE	0	0.019	-0.002	25.827	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	115	ALA	0	0.006	0.007	23.045	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	116	GLN	0	-0.041	-0.027	24.989	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	117	GLY	0	-0.021	-0.016	27.884	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	118	ALA	0	-0.022	0.008	29.782	0.002	0.002	0.000	0.000	0.000	0.000
113	A	119	SER	0	0.045	-0.003	30.380	0.001	0.001	0.000	0.000	0.000	0.000
114	A	120	GLY	0	-0.047	-0.025	32.465	0.005	0.005	0.000	0.000	0.000	0.000
115	A	121	ALA	0	-0.040	-0.024	28.338	0.003	0.003	0.000	0.000	0.000	0.000
116	A	122	SER	0	0.015	-0.008	29.346	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	123	GLU	-1	-0.818	-0.901	24.320	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	124	GLY	0	-0.048	-0.016	24.445	0.005	0.005	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.014	-0.029	25.147	0.013	0.013	0.000	0.000	0.000	0.000
120	A	126	ILE	0	0.000	-0.005	21.977	0.008	0.008	0.000	0.000	0.000	0.000
121	A	127	ALA	0	-0.005	-0.005	20.444	0.004	0.004	0.000	0.000	0.000	0.000
122	A	128	ARG	1	0.821	0.904	19.943	-0.064	-0.064	0.000	0.000	0.000	0.000
123	A	129	LEU	0	0.008	0.001	20.853	0.019	0.019	0.000	0.000	0.000	0.000
124	A	130	ILE	0	-0.002	0.003	15.806	0.011	0.011	0.000	0.000	0.000	0.000
125	A	131	ASP	-1	-0.810	-0.879	15.837	0.132	0.132	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.019	0.004	16.028	0.042	0.042	0.000	0.000	0.000	0.000
127	A	133	LEU	0	0.021	0.017	15.655	0.042	0.042	0.000	0.000	0.000	0.000
128	A	134	ASN	0	-0.102	-0.061	11.356	0.018	0.018	0.000	0.000	0.000	0.000
129	A	135	SER	0	-0.045	-0.023	11.621	0.124	0.124	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.775	-0.879	10.939	0.911	0.911	0.000	0.000	0.000	0.000
131	A	137	LEU	0	-0.045	-0.001	14.721	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	138	ALA	0	0.037	0.028	18.344	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	139	PRO	0	0.006	0.012	21.193	0.002	0.002	0.000	0.000	0.000	0.000
134	A	140	ALA	0	0.023	0.004	24.832	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	141	VAL	0	-0.011	-0.007	27.518	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	142	PRO	0	-0.003	0.006	29.824	0.003	0.003	0.000	0.000	0.000	0.000
137	A	143	SER	0	-0.022	-0.027	31.900	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	144	ARG	1	0.907	0.948	33.281	-0.060	-0.060	0.000	0.000	0.000	0.000
139	A	145	GLY	0	0.062	0.028	36.967	0.003	0.003	0.000	0.000	0.000	0.000
140	A	146	THR	0	-0.045	-0.023	34.628	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	147	VAL	0	0.051	0.021	38.022	0.001	0.001	0.000	0.000	0.000	0.000
142	A	148	GLY	0	-0.015	-0.025	36.627	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	149	MDO	0	0.125	0.094	36.293	0.000	0.000	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.921	-0.937	32.580	0.020	0.020	0.000	0.000	0.000	0.000
145	A	153	LEU	0	0.040	-0.003	33.545	0.005	0.005	0.000	0.000	0.000	0.000
146	A	154	THR	0	0.034	0.036	34.935	0.002	0.002	0.000	0.000	0.000	0.000
147	A	155	PRO	0	-0.009	-0.009	30.616	0.003	0.003	0.000	0.000	0.000	0.000
148	A	156	LEU	0	0.046	0.018	28.764	0.007	0.007	0.000	0.000	0.000	0.000
149	A	157	ALA	0	0.026	0.022	31.049	0.002	0.002	0.000	0.000	0.000	0.000
150	A	158	HIS	0	0.006	0.000	31.768	0.000	0.000	0.000	0.000	0.000	0.000
151	A	159	MET	0	0.016	0.018	25.957	0.008	0.008	0.000	0.000	0.000	0.000
152	A	160	VAL	0	0.008	0.005	28.038	0.006	0.006	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.023	-0.012	30.198	0.002	0.002	0.000	0.000	0.000	0.000
154	A	162	CYS	0	-0.069	-0.032	26.703	0.001	0.001	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.033	0.013	23.060	0.008	0.008	0.000	0.000	0.000	0.000
156	A	164	GLN	0	-0.031	-0.007	26.532	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	165	GLY	0	0.009	0.012	28.365	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	166	ARG	1	0.769	0.871	29.299	-0.060	-0.060	0.000	0.000	0.000	0.000
159	A	167	GLY	0	0.019	0.001	30.566	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.819	-0.886	28.641	0.123	0.123	0.000	0.000	0.000	0.000
161	A	169	PHE	0	-0.012	0.002	22.436	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	170	LEU	0	-0.017	-0.005	22.983	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	171	ASP	-1	-0.794	-0.894	19.395	0.292	0.292	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.784	0.859	11.549	-0.681	-0.681	0.000	0.000	0.000	0.000
165	A	173	ASP	-1	-0.917	-0.948	18.627	0.342	0.342	0.000	0.000	0.000	0.000
166	A	174	GLY	0	-0.039	-0.010	21.406	-0.029	-0.029	0.000	0.000	0.000	0.000
167	A	175	THR	0	-0.077	-0.053	23.618	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	176	ARG	1	0.852	0.889	24.917	-0.110	-0.110	0.000	0.000	0.000	0.000
169	A	177	LEU	0	-0.036	-0.003	22.273	0.002	0.002	0.000	0.000	0.000	0.000
170	A	178	ASP	-1	-0.761	-0.883	26.888	0.131	0.131	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.020	0.004	27.251	0.011	0.011	0.000	0.000	0.000	0.000
172	A	180	ALA	0	-0.006	-0.004	26.909	0.004	0.004	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.744	-0.840	23.798	0.238	0.238	0.000	0.000	0.000	0.000
174	A	182	GLY	0	0.000	0.001	22.999	0.024	0.024	0.000	0.000	0.000	0.000
175	A	183	LEU	0	-0.019	-0.009	21.800	0.021	0.021	0.000	0.000	0.000	0.000
176	A	184	ARG	1	0.848	0.900	21.714	-0.212	-0.212	0.000	0.000	0.000	0.000
177	A	185	ARG	1	0.795	0.888	18.737	-0.257	-0.257	0.000	0.000	0.000	0.000
178	A	186	GLY	0	-0.005	-0.015	17.329	0.049	0.049	0.000	0.000	0.000	0.000
179	A	187	ARG	1	0.873	0.934	15.712	-0.349	-0.349	0.000	0.000	0.000	0.000
180	A	188	LEU	0	-0.013	0.019	18.240	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	189	GLN	0	0.032	0.011	20.670	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	190	PRO	0	0.008	0.008	23.671	0.001	0.001	0.000	0.000	0.000	0.000
183	A	191	LEU	0	-0.025	-0.022	26.863	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	192	ASP	-1	-0.838	-0.897	28.061	0.034	0.034	0.000	0.000	0.000	0.000
185	A	193	LEU	0	0.007	0.000	30.171	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	194	SER	0	-0.075	-0.058	32.906	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	195	HIS	0	0.037	0.011	30.916	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	196	ARG	1	0.799	0.903	35.177	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	197	ASP	-1	-0.662	-0.805	30.788	0.018	0.018	0.000	0.000	0.000	0.000
190	A	198	ALA	0	0.029	0.023	32.746	0.000	0.000	0.000	0.000	0.000	0.000
191	A	199	LEU	0	0.011	-0.005	33.243	0.002	0.002	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.010	0.029	30.537	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	201	LEU	0	-0.005	-0.006	26.793	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	202	VAL	0	-0.055	-0.028	30.106	0.004	0.004	0.000	0.000	0.000	0.000
195	A	203	ASN	0	-0.015	-0.040	32.273	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.055	0.047	32.103	0.002	0.002	0.000	0.000	0.000	0.000
197	A	205	THR	0	-0.014	-0.023	32.179	0.005	0.005	0.000	0.000	0.000	0.000
198	A	206	SER	0	0.022	0.004	27.340	0.001	0.001	0.000	0.000	0.000	0.000
199	A	207	ALA	0	0.017	0.003	27.489	0.005	0.005	0.000	0.000	0.000	0.000
200	A	208	MET	0	-0.057	0.015	28.440	0.003	0.003	0.000	0.000	0.000	0.000
201	A	209	THR	0	0.003	0.005	25.757	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	210	GLY	0	0.020	0.004	24.254	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	211	ILE	0	-0.035	-0.029	24.260	0.006	0.006	0.000	0.000	0.000	0.000
204	A	212	ALA	0	0.022	0.017	26.033	0.002	0.002	0.000	0.000	0.000	0.000
205	A	213	LEU	0	0.003	-0.001	20.269	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	214	VAL	0	0.003	-0.001	20.988	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	215	ASN	0	-0.012	-0.020	22.690	0.006	0.006	0.000	0.000	0.000	0.000
208	A	216	ALA	0	0.050	0.036	23.698	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	217	HIS	0	0.029	0.020	17.138	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	218	ALA	0	0.010	0.014	21.290	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	219	CYS	0	-0.038	-0.024	23.176	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	220	ARG	1	0.806	0.875	17.328	0.037	0.037	0.000	0.000	0.000	0.000
213	A	221	HIS	0	-0.003	0.038	17.403	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	222	LEU	0	0.008	0.008	22.675	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	223	GLY	0	0.035	0.008	26.256	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	224	ASN	0	-0.039	-0.023	22.007	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	225	TRP	0	0.008	-0.012	22.482	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	226	ALA	0	0.039	0.021	27.222	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	227	VAL	0	-0.007	0.009	29.067	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	228	ALA	0	-0.008	-0.012	27.297	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	229	LEU	0	-0.006	0.007	29.418	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	THR	0	0.012	-0.004	31.858	0.000	0.000	0.000	0.000	0.000	0.000
223	A	231	ALA	0	-0.026	-0.019	31.902	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	232	LEU	0	0.035	0.017	31.319	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	233	LEU	0	0.023	0.008	34.090	0.001	0.001	0.000	0.000	0.000	0.000
226	A	234	ALA	0	-0.009	-0.004	37.200	0.000	0.000	0.000	0.000	0.000	0.000
227	A	235	GLU	-1	-0.771	-0.821	34.071	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	236	CYS	0	-0.030	-0.001	36.724	0.001	0.001	0.000	0.000	0.000	0.000
229	A	237	LEU	0	-0.041	-0.001	39.639	0.001	0.001	0.000	0.000	0.000	0.000
230	A	238	ARG	1	0.881	0.943	42.366	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	239	GLY	0	0.004	0.007	41.632	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.883	0.938	42.218	0.006	0.006	0.000	0.000	0.000	0.000
233	A	241	THR	0	0.045	0.005	39.049	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	242	GLU	-1	-0.824	-0.894	41.223	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	243	ALA	0	-0.015	-0.007	42.918	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	244	TRP	0	-0.027	-0.028	36.157	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	245	ALA	0	0.039	0.030	39.002	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	246	ALA	0	-0.004	-0.012	38.790	0.000	0.000	0.000	0.000	0.000	0.000
239	A	247	ALA	0	0.066	0.032	40.111	0.000	0.000	0.000	0.000	0.000	0.000
240	A	248	LEU	0	0.021	0.011	42.624	0.000	0.000	0.000	0.000	0.000	0.000
241	A	249	SER	0	-0.064	-0.038	38.517	0.001	0.001	0.000	0.000	0.000	0.000
242	A	250	ASP	-1	-0.817	-0.900	40.225	-0.041	-0.041	0.000	0.000	0.000	0.000
243	A	251	LEU	0	-0.013	0.004	42.236	0.000	0.000	0.000	0.000	0.000	0.000
244	A	252	ARG	1	0.843	0.921	41.638	0.019	0.019	0.000	0.000	0.000	0.000
245	A	253	PRO	0	0.041	0.040	40.359	0.000	0.000	0.000	0.000	0.000	0.000
246	A	254	HIS	0	-0.026	-0.013	38.458	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	255	PRO	0	0.018	-0.001	33.934	0.000	0.000	0.000	0.000	0.000	0.000
248	A	256	GLY	0	0.071	0.039	32.747	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	257	GLN	0	0.031	0.022	33.809	0.003	0.003	0.000	0.000	0.000	0.000
250	A	258	LYS	1	0.832	0.894	35.132	0.047	0.047	0.000	0.000	0.000	0.000
251	A	259	ASP	-1	-0.839	-0.907	29.026	-0.048	-0.048	0.000	0.000	0.000	0.000
252	A	260	ALA	0	0.030	0.015	31.705	0.000	0.000	0.000	0.000	0.000	0.000
253	A	261	ALA	0	-0.010	-0.010	32.960	0.002	0.002	0.000	0.000	0.000	0.000
254	A	262	ALA	0	-0.049	-0.024	31.941	0.001	0.001	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.813	0.887	26.376	0.034	0.034	0.000	0.000	0.000	0.000
256	A	264	LEU	0	-0.017	-0.008	30.376	0.002	0.002	0.000	0.000	0.000	0.000
257	A	265	ARG	1	0.864	0.927	33.200	0.038	0.038	0.000	0.000	0.000	0.000
258	A	266	ALA	0	0.012	0.012	29.380	0.001	0.001	0.000	0.000	0.000	0.000
259	A	267	ARG	1	0.838	0.921	25.251	0.015	0.015	0.000	0.000	0.000	0.000
260	A	268	VAL	0	0.006	0.017	30.535	0.004	0.004	0.000	0.000	0.000	0.000
261	A	269	ASP	-1	-0.846	-0.916	31.765	-0.040	-0.040	0.000	0.000	0.000	0.000
262	A	270	GLY	0	-0.031	-0.031	33.172	0.002	0.002	0.000	0.000	0.000	0.000
263	A	271	SER	0	-0.091	-0.062	35.112	0.003	0.003	0.000	0.000	0.000	0.000
264	A	272	ALA	0	-0.004	-0.005	36.857	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	273	ARG	1	0.811	0.903	39.045	0.001	0.001	0.000	0.000	0.000	0.000
266	A	274	VAL	0	-0.010	0.003	38.084	0.002	0.002	0.000	0.000	0.000	0.000
267	A	275	VAL	0	-0.003	0.003	41.046	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	276	ARG	1	0.831	0.890	36.800	0.022	0.022	0.000	0.000	0.000	0.000
269	A	277	HIS	0	-0.005	0.001	44.047	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	278	VAL	0	0.022	0.013	46.763	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	ILE	0	-0.027	-0.033	48.866	0.000	0.000	0.000	0.000	0.000	0.000
272	A	280	ALA	0	-0.040	-0.021	52.041	0.001	0.001	0.000	0.000	0.000	0.000
273	A	281	GLU	-1	-0.926	-0.947	51.062	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	282	ARG	1	0.693	0.811	54.271	0.008	0.008	0.000	0.000	0.000	0.000
275	A	283	ARG	1	0.933	0.959	56.588	0.015	0.015	0.000	0.000	0.000	0.000
276	A	284	LEU	0	-0.025	-0.006	59.299	0.000	0.000	0.000	0.000	0.000	0.000
277	A	285	ASP	-1	-0.847	-0.927	62.462	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	286	ALA	0	-0.039	-0.031	65.818	0.000	0.000	0.000	0.000	0.000	0.000
279	A	287	GLY	0	-0.017	-0.008	66.997	0.001	0.001	0.000	0.000	0.000	0.000
280	A	288	ASP	-1	-0.819	-0.893	61.379	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	289	ILE	0	-0.090	-0.035	63.373	0.000	0.000	0.000	0.000	0.000	0.000
282	A	290	GLY	0	0.054	0.020	64.182	0.000	0.000	0.000	0.000	0.000	0.000
283	A	291	THR	0	-0.101	-0.052	60.800	0.000	0.000	0.000	0.000	0.000	0.000
284	A	292	GLU	-1	-0.818	-0.864	57.322	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	293	PRO	0	-0.006	-0.014	55.204	0.001	0.001	0.000	0.000	0.000	0.000
286	A	294	GLU	-1	-0.798	-0.873	49.821	0.000	0.000	0.000	0.000	0.000	0.000
287	A	295	ALA	0	0.021	0.022	52.012	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	296	GLY	0	0.042	0.017	51.717	0.000	0.000	0.000	0.000	0.000	0.000
289	A	297	GLN	0	0.014	-0.012	48.877	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	298	ASP	-1	-0.755	-0.848	44.757	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	299	ALA	0	0.034	0.013	45.751	0.000	0.000	0.000	0.000	0.000	0.000
292	A	300	TYR	0	0.039	-0.002	44.700	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	301	SER	0	0.019	0.014	41.363	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	302	LEU	0	0.013	0.017	39.150	0.001	0.001	0.000	0.000	0.000	0.000
295	A	303	ARG	1	0.866	0.915	40.807	0.004	0.004	0.000	0.000	0.000	0.000
296	A	304	CYS	0	-0.015	-0.004	42.422	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	305	ALA	0	0.051	0.043	37.131	0.000	0.000	0.000	0.000	0.000	0.000
298	A	306	PRO	0	0.032	0.008	36.401	0.000	0.000	0.000	0.000	0.000	0.000
299	A	307	GLN	0	0.010	0.001	37.103	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	308	VAL	0	-0.016	0.001	37.692	0.000	0.000	0.000	0.000	0.000	0.000
301	A	309	LEU	0	0.013	-0.003	32.607	0.001	0.001	0.000	0.000	0.000	0.000
302	A	310	GLY	0	0.042	0.023	33.945	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	311	ALA	0	-0.006	0.001	35.012	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	312	GLY	0	0.020	0.021	34.272	0.000	0.000	0.000	0.000	0.000	0.000
305	A	313	PHE	0	-0.007	-0.003	30.042	0.000	0.000	0.000	0.000	0.000	0.000
306	A	314	ASP	-1	-0.806	-0.912	31.440	-0.035	-0.035	0.000	0.000	0.000	0.000
307	A	315	THR	0	-0.082	-0.046	34.020	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	316	LEU	0	0.003	0.002	26.590	0.001	0.001	0.000	0.000	0.000	0.000
309	A	317	ALA	0	0.014	0.006	29.397	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	318	TRP	0	-0.067	-0.041	30.452	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	319	HIS	0	0.005	-0.021	27.511	0.003	0.003	0.000	0.000	0.000	0.000
312	A	320	ASP	-1	-0.791	-0.899	25.853	-0.025	-0.025	0.000	0.000	0.000	0.000
313	A	321	ARG	1	0.902	0.968	27.653	0.034	0.034	0.000	0.000	0.000	0.000
314	A	322	VAL	0	-0.009	0.002	29.936	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	323	LEU	0	0.015	0.014	25.650	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	324	THR	0	-0.032	-0.036	24.956	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	325	ILE	0	-0.029	-0.002	26.819	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	326	GLU	-1	-0.835	-0.905	29.582	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	327	LEU	0	-0.051	-0.033	21.950	0.004	0.004	0.000	0.000	0.000	0.000
320	A	328	ASN	0	-0.051	-0.048	23.890	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	329	ALA	0	0.007	0.025	26.797	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	330	VAL	0	-0.012	-0.010	30.002	0.004	0.004	0.000	0.000	0.000	0.000
323	A	331	THR	0	0.002	-0.001	31.068	0.003	0.003	0.000	0.000	0.000	0.000
324	A	332	ASP	-1	-0.780	-0.826	31.723	0.002	0.002	0.000	0.000	0.000	0.000
325	A	333	ASN	0	0.030	0.020	34.658	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	334	PRO	0	-0.014	0.003	38.216	0.004	0.004	0.000	0.000	0.000	0.000
327	A	335	VAL	0	-0.004	0.000	35.525	0.000	0.000	0.000	0.000	0.000	0.000
328	A	336	PHE	0	0.016	-0.010	35.252	0.001	0.001	0.000	0.000	0.000	0.000
329	A	337	PRO	0	0.003	0.011	36.017	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	338	PRO	0	0.018	-0.005	33.326	0.000	0.000	0.000	0.000	0.000	0.000
331	A	339	ASP	-1	-0.836	-0.893	35.407	-0.031	-0.031	0.000	0.000	0.000	0.000
332	A	340	GLY	0	-0.032	-0.007	38.433	0.000	0.000	0.000	0.000	0.000	0.000
333	A	341	SER	0	-0.082	-0.053	40.636	0.003	0.003	0.000	0.000	0.000	0.000
334	A	342	VAL	0	-0.002	-0.008	42.713	0.002	0.002	0.000	0.000	0.000	0.000
335	A	343	PRO	0	-0.029	-0.020	42.201	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	344	ALA	0	0.013	-0.005	40.849	0.000	0.000	0.000	0.000	0.000	0.000
337	A	345	LEU	0	-0.028	0.002	40.459	0.000	0.000	0.000	0.000	0.000	0.000
338	A	346	HIS	0	0.028	0.008	41.373	0.003	0.003	0.000	0.000	0.000	0.000
339	A	347	GLY	0	0.011	0.000	42.265	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	348	GLY	0	0.033	0.012	41.789	0.002	0.002	0.000	0.000	0.000	0.000
341	A	349	ASN	0	-0.068	-0.033	36.112	0.002	0.002	0.000	0.000	0.000	0.000
342	A	350	PHE	0	0.071	0.031	36.062	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	351	MET	0	-0.027	0.010	37.149	0.004	0.004	0.000	0.000	0.000	0.000
344	A	352	GLY	0	0.073	0.028	35.646	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	353	GLN	0	0.014	-0.033	36.269	0.003	0.003	0.000	0.000	0.000	0.000
346	A	354	HIS	0	0.005	0.015	34.678	0.001	0.001	0.000	0.000	0.000	0.000
347	A	355	VAL	0	0.058	0.041	31.102	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	356	ALA	0	0.011	0.021	33.578	0.003	0.003	0.000	0.000	0.000	0.000
349	A	357	LEU	0	0.027	0.013	36.587	0.001	0.001	0.000	0.000	0.000	0.000
350	A	358	THR	0	-0.047	-0.035	33.388	0.001	0.001	0.000	0.000	0.000	0.000
351	A	359	SER	0	0.000	-0.010	32.615	0.001	0.001	0.000	0.000	0.000	0.000
352	A	360	ASP	-1	-0.727	-0.839	33.892	0.018	0.018	0.000	0.000	0.000	0.000
353	A	361	ALA	0	-0.034	0.002	36.489	0.001	0.001	0.000	0.000	0.000	0.000
354	A	362	LEU	0	0.019	0.003	29.273	0.000	0.000	0.000	0.000	0.000	0.000
355	A	363	ALA	0	0.054	0.022	33.993	0.002	0.002	0.000	0.000	0.000	0.000
356	A	364	THR	0	-0.063	-0.027	35.298	0.002	0.002	0.000	0.000	0.000	0.000
357	A	365	ALA	0	-0.011	-0.013	34.800	0.001	0.001	0.000	0.000	0.000	0.000
358	A	366	VAL	0	0.028	0.005	31.434	0.000	0.000	0.000	0.000	0.000	0.000
359	A	367	THR	0	-0.006	-0.012	34.234	0.003	0.003	0.000	0.000	0.000	0.000
360	A	368	VAL	0	-0.043	-0.016	37.638	0.000	0.000	0.000	0.000	0.000	0.000
361	A	369	LEU	0	-0.032	-0.020	32.468	0.000	0.000	0.000	0.000	0.000	0.000
362	A	370	ALA	0	0.039	0.030	34.888	0.001	0.001	0.000	0.000	0.000	0.000
363	A	371	GLY	0	-0.001	-0.003	35.967	0.001	0.001	0.000	0.000	0.000	0.000
364	A	372	LEU	0	-0.066	-0.028	36.113	0.000	0.000	0.000	0.000	0.000	0.000
365	A	373	ALA	0	0.043	0.020	34.523	0.000	0.000	0.000	0.000	0.000	0.000
366	A	374	GLU	-1	-0.738	-0.816	36.541	0.022	0.022	0.000	0.000	0.000	0.000
367	A	375	ARG	1	0.826	0.867	39.251	-0.018	-0.018	0.000	0.000	0.000	0.000
368	A	376	GLN	0	-0.075	-0.055	36.323	0.001	0.001	0.000	0.000	0.000	0.000
369	A	377	ILE	0	0.024	0.021	36.132	0.000	0.000	0.000	0.000	0.000	0.000
370	A	378	ALA	0	0.000	0.016	39.804	0.000	0.000	0.000	0.000	0.000	0.000
371	A	379	ARG	1	0.886	0.946	43.086	-0.007	-0.007	0.000	0.000	0.000	0.000
372	A	380	LEU	0	-0.015	-0.008	37.990	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	381	THR	0	-0.025	-0.032	41.375	0.001	0.001	0.000	0.000	0.000	0.000
374	A	382	ASP	-1	-0.754	-0.869	44.031	0.014	0.014	0.000	0.000	0.000	0.000
375	A	383	GLU	-1	-0.812	-0.900	47.739	0.014	0.014	0.000	0.000	0.000	0.000
376	A	384	ARG	1	0.757	0.863	49.576	-0.015	-0.015	0.000	0.000	0.000	0.000
377	A	385	LEU	0	-0.106	-0.052	47.637	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	386	ASN	0	0.021	0.020	44.567	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	387	ARG	1	0.765	0.844	45.301	0.000	0.000	0.000	0.000	0.000	0.000
380	A	388	GLY	0	-0.002	0.014	48.105	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	389	LEU	0	-0.030	-0.021	42.150	0.000	0.000	0.000	0.000	0.000	0.000
382	A	390	PRO	0	0.052	0.028	44.832	0.000	0.000	0.000	0.000	0.000	0.000
383	A	391	PRO	0	0.036	0.037	45.730	0.001	0.001	0.000	0.000	0.000	0.000
384	A	392	PHE	0	-0.006	-0.029	43.920	0.002	0.002	0.000	0.000	0.000	0.000
385	A	393	LEU	0	-0.031	-0.003	39.221	0.003	0.003	0.000	0.000	0.000	0.000
386	A	394	HIS	0	-0.024	-0.008	41.888	0.001	0.001	0.000	0.000	0.000	0.000
387	A	395	ARG	1	0.844	0.912	38.877	-0.034	-0.034	0.000	0.000	0.000	0.000
388	A	396	GLY	0	0.072	0.041	44.567	0.001	0.001	0.000	0.000	0.000	0.000
389	A	397	PRO	0	-0.013	-0.022	47.273	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	398	ALA	0	0.080	0.045	49.979	0.001	0.001	0.000	0.000	0.000	0.000
391	A	399	GLY	0	-0.017	0.005	50.601	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	400	LEU	0	-0.054	-0.039	51.110	0.001	0.001	0.000	0.000	0.000	0.000
393	A	401	ASN	0	-0.007	0.018	45.922	0.004	0.004	0.000	0.000	0.000	0.000
394	A	402	SER	0	-0.044	-0.041	45.979	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	403	GLY	0	-0.008	-0.022	42.182	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	404	PHE	0	0.010	-0.007	35.724	0.003	0.003	0.000	0.000	0.000	0.000
397	A	405	MET	0	-0.032	0.002	41.063	0.000	0.000	0.000	0.000	0.000	0.000
398	A	406	GLY	0	0.031	0.011	42.950	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	407	ALA	0	0.019	0.024	37.686	0.001	0.001	0.000	0.000	0.000	0.000
400	A	408	GLN	0	0.020	0.000	39.400	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	409	VAL	0	0.002	0.003	41.409	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	410	THR	0	-0.019	-0.023	37.788	0.001	0.001	0.000	0.000	0.000	0.000
403	A	411	ALA	0	0.028	0.013	37.946	0.001	0.001	0.000	0.000	0.000	0.000
404	A	412	THR	0	-0.039	-0.055	38.952	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	413	ALA	0	-0.030	-0.007	41.537	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	414	LEU	0	0.040	0.023	35.136	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	415	LEU	0	-0.005	-0.004	38.774	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	416	ALA	0	-0.047	-0.026	40.022	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	417	GLU	-1	-0.903	-0.952	37.848	0.046	0.046	0.000	0.000	0.000	0.000
410	A	418	MET	0	-0.066	-0.027	34.848	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	419	ARG	1	0.900	0.934	39.197	-0.020	-0.020	0.000	0.000	0.000	0.000
412	A	420	ALA	0	-0.013	0.015	42.614	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	421	THR	0	-0.012	0.013	38.927	0.001	0.001	0.000	0.000	0.000	0.000
414	A	422	GLY	0	-0.006	-0.006	41.192	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	423	PRO	0	-0.027	-0.026	40.391	0.002	0.002	0.000	0.000	0.000	0.000
416	A	424	ALA	0	0.001	-0.005	38.959	0.001	0.001	0.000	0.000	0.000	0.000
417	A	425	SER	0	-0.007	-0.046	39.774	0.000	0.000	0.000	0.000	0.000	0.000
418	A	426	ILE	0	-0.070	-0.030	41.765	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	427	HIS	0	-0.039	-0.003	43.451	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	428	SER	0	0.013	0.015	45.232	0.001	0.001	0.000	0.000	0.000	0.000
421	A	429	ILE	0	-0.024	-0.012	46.237	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	430	SER	0	0.000	0.017	47.864	0.001	0.001	0.000	0.000	0.000	0.000
423	A	431	THR	0	0.025	0.002	45.563	0.002	0.002	0.000	0.000	0.000	0.000
424	A	432	ASN	0	-0.010	-0.013	46.362	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	433	ALA	0	0.008	-0.016	48.469	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	434	ALA	0	0.018	0.015	51.473	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	435	ASN	0	-0.057	-0.019	46.771	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	436	GLN	0	-0.041	-0.021	42.311	0.001	0.001	0.000	0.000	0.000	0.000
429	A	437	ASP	-1	-0.862	-0.931	47.529	0.007	0.007	0.000	0.000	0.000	0.000
430	A	438	VAL	0	-0.007	0.002	46.064	0.000	0.000	0.000	0.000	0.000	0.000
431	A	439	VAL	0	-0.042	-0.032	42.598	0.000	0.000	0.000	0.000	0.000	0.000
432	A	440	SER	0	0.040	-0.005	38.431	0.001	0.001	0.000	0.000	0.000	0.000
433	A	441	LEU	0	-0.035	-0.006	39.353	0.001	0.001	0.000	0.000	0.000	0.000
434	A	442	GLY	0	0.048	0.011	35.819	0.002	0.002	0.000	0.000	0.000	0.000
435	A	443	THR	0	-0.029	-0.051	32.298	0.001	0.001	0.000	0.000	0.000	0.000
436	A	444	ILE	0	-0.041	-0.018	33.659	0.005	0.005	0.000	0.000	0.000	0.000
437	A	445	ALA	0	0.048	0.029	35.606	0.002	0.002	0.000	0.000	0.000	0.000
438	A	446	ALA	0	0.041	0.016	30.334	0.001	0.001	0.000	0.000	0.000	0.000
439	A	447	ARG	1	0.933	0.966	31.124	-0.048	-0.048	0.000	0.000	0.000	0.000
440	A	448	LEU	0	0.004	0.004	32.452	0.004	0.004	0.000	0.000	0.000	0.000
441	A	449	CYS	0	-0.051	-0.013	31.755	0.000	0.000	0.000	0.000	0.000	0.000
442	A	450	ARG	1	0.789	0.860	25.197	-0.090	-0.090	0.000	0.000	0.000	0.000
443	A	451	GLU	-1	-0.881	-0.934	29.987	0.068	0.068	0.000	0.000	0.000	0.000
444	A	452	LYS	1	0.817	0.920	32.431	-0.023	-0.023	0.000	0.000	0.000	0.000
445	A	453	ILE	0	-0.001	-0.007	26.803	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	454	ASP	-1	-0.769	-0.855	27.269	0.084	0.084	0.000	0.000	0.000	0.000
447	A	455	ARG	1	0.816	0.874	29.408	-0.062	-0.062	0.000	0.000	0.000	0.000
448	A	456	TRP	0	-0.003	-0.014	29.199	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	457	ALA	0	0.006	0.005	27.023	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	458	GLU	-1	-0.795	-0.882	28.960	0.068	0.068	0.000	0.000	0.000	0.000
451	A	459	ILE	0	-0.028	-0.017	31.444	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	460	LEU	0	-0.034	-0.024	28.775	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	461	ALA	0	0.027	0.020	28.867	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	462	ILE	0	0.001	0.000	30.318	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	463	LEU	0	-0.023	-0.003	33.242	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	464	ALA	0	0.015	0.003	29.269	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	465	LEU	0	-0.002	0.003	30.171	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	466	CYS	0	-0.067	-0.024	32.850	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	467	LEU	0	0.002	-0.017	33.385	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	468	ALA	0	-0.002	0.006	31.450	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	469	GLN	0	-0.020	-0.009	33.392	0.000	0.000	0.000	0.000	0.000	0.000
462	A	470	ALA	0	-0.023	-0.020	36.872	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	471	ALA	0	0.039	0.008	34.927	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	472	GLU	-1	-0.811	-0.880	34.511	0.031	0.031	0.000	0.000	0.000	0.000
465	A	473	LEU	0	-0.063	-0.028	37.878	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	474	ARG	1	0.765	0.876	40.276	-0.009	-0.009	0.000	0.000	0.000	0.000
467	A	475	CYS	0	-0.106	-0.054	38.129	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	476	GLY	0	0.077	0.061	39.371	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	477	SER	0	0.027	-0.004	35.927	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	478	GLY	0	0.037	0.036	34.811	0.001	0.001	0.000	0.000	0.000	0.000
471	A	479	LEU	0	-0.023	-0.025	32.068	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	480	ASP	-1	-0.884	-0.940	35.998	-0.003	-0.003	0.000	0.000	0.000	0.000
473	A	481	GLY	0	0.016	-0.005	37.786	0.001	0.001	0.000	0.000	0.000	0.000
474	A	482	VAL	0	-0.018	-0.005	33.147	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	483	SER	0	0.020	-0.022	32.083	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	484	PRO	0	0.022	0.003	28.852	0.004	0.004	0.000	0.000	0.000	0.000
477	A	485	ALA	0	-0.008	0.003	26.964	0.003	0.003	0.000	0.000	0.000	0.000
478	A	486	GLY	0	0.010	-0.002	27.597	0.005	0.005	0.000	0.000	0.000	0.000
479	A	487	LYS	1	0.888	0.956	29.836	0.009	0.009	0.000	0.000	0.000	0.000
480	A	488	LYS	1	0.942	0.956	19.547	0.024	0.024	0.000	0.000	0.000	0.000
481	A	489	LEU	0	-0.049	-0.010	25.465	0.007	0.007	0.000	0.000	0.000	0.000
482	A	490	VAL	0	0.043	0.012	26.642	0.009	0.009	0.000	0.000	0.000	0.000
483	A	491	GLN	0	-0.009	-0.013	26.560	0.002	0.002	0.000	0.000	0.000	0.000
484	A	492	ALA	0	-0.007	-0.005	22.603	0.007	0.007	0.000	0.000	0.000	0.000
485	A	493	LEU	0	-0.036	-0.007	24.228	0.012	0.012	0.000	0.000	0.000	0.000
486	A	494	ARG	1	0.795	0.853	26.692	-0.036	-0.036	0.000	0.000	0.000	0.000
487	A	495	GLU	-1	-0.955	-0.958	22.506	0.074	0.074	0.000	0.000	0.000	0.000
488	A	496	GLN	0	-0.084	-0.049	22.213	0.029	0.029	0.000	0.000	0.000	0.000
489	A	497	PHE	0	-0.006	0.006	25.157	0.003	0.003	0.000	0.000	0.000	0.000
490	A	498	PRO	0	0.041	0.025	29.446	-0.009	-0.009	0.000	0.000	0.000	0.000
491	A	499	PRO	0	0.037	0.024	32.190	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	500	LEU	0	-0.032	0.013	35.361	0.003	0.003	0.000	0.000	0.000	0.000
493	A	501	GLU	-1	-0.835	-0.919	38.108	0.033	0.033	0.000	0.000	0.000	0.000
494	A	502	THR	0	-0.057	-0.038	40.605	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	503	ASP	-1	-0.754	-0.864	40.931	0.038	0.038	0.000	0.000	0.000	0.000
496	A	504	ARG	1	0.782	0.841	33.457	-0.060	-0.060	0.000	0.000	0.000	0.000
497	A	505	PRO	0	0.014	-0.010	37.467	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	506	LEU	0	0.027	0.020	35.261	0.005	0.005	0.000	0.000	0.000	0.000
499	A	507	GLY	0	-0.006	0.003	34.014	0.003	0.003	0.000	0.000	0.000	0.000
500	A	508	GLN	0	0.016	-0.001	31.356	0.000	0.000	0.000	0.000	0.000	0.000
501	A	509	GLU	-1	-0.784	-0.859	29.713	0.078	0.078	0.000	0.000	0.000	0.000
502	A	510	ILE	0	-0.004	-0.001	29.208	0.003	0.003	0.000	0.000	0.000	0.000
503	A	511	ALA	0	0.037	0.020	29.439	0.001	0.001	0.000	0.000	0.000	0.000
504	A	512	ALA	0	0.008	0.016	25.703	0.007	0.007	0.000	0.000	0.000	0.000
505	A	513	LEU	0	-0.009	-0.002	24.675	0.008	0.008	0.000	0.000	0.000	0.000
506	A	514	ALA	0	0.014	0.001	25.117	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	515	THR	0	-0.021	-0.023	21.824	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	516	HIS	0	-0.017	0.002	18.933	0.021	0.021	0.000	0.000	0.000	0.000
509	A	517	LEU	0	-0.042	-0.030	21.005	-0.007	-0.007	0.000	0.000	0.000	0.000
510	A	518	LEU	0	-0.003	-0.001	22.703	-0.013	-0.013	0.000	0.000	0.000	0.000
511	A	519	GLN	0	-0.068	-0.030	17.306	0.013	0.013	0.000	0.000	0.000	0.000
512	A	520	GLN	0	0.009	0.016	16.106	-0.022	-0.022	0.000	0.000	0.000	0.000
513	A	521	SER	0	0.052	0.018	18.585	-0.012	-0.012	0.000	0.000	0.000	0.000
514	A	522	PRO	0	-0.012	0.020	20.160	0.001	0.001	0.000	0.000	0.000	0.000
515	A	523	VAL	0	0.011	0.010	17.557	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:PRO)