FMO DATABASE

FMODB ID: 5JV4Z

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	OptHSide
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	-9086965.000668
FMO2-HF: Nuclear repulsion	8897073.105358
FMO2-HF: Total energy	-189891.89531
FMO2-MP2: Total energy	-190448.327217

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.
-1.125	0.504	-0.004	-0.636	-0.989	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 : -0.024 / q_NPA : -0.021

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	0.058	0.037	3.666	-2.701	-1.072	-0.004	-0.636	-0.989	0.002
4	A	10	ALA	0	-0.013	-0.002	5.995	0.493	0.493	0.000	0.000	0.000	0.000
5	A	11	VAL	0	0.003	0.008	8.712	-0.035	-0.035	0.000	0.000	0.000	0.000
6	A	12	GLU	-1	-0.933	-0.978	12.358	-0.263	-0.263	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.006	0.001	14.463	0.016	0.016	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.744	-0.890	17.992	-0.122	-0.122	0.000	0.000	0.000	0.000
9	A	15	ARG	1	0.914	0.954	20.925	0.100	0.100	0.000	0.000	0.000	0.000
10	A	16	HIS	0	0.007	0.006	22.516	0.003	0.003	0.000	0.000	0.000	0.000
11	A	17	ILE	0	0.001	0.016	16.915	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.833	-0.908	17.951	-0.100	-0.100	0.000	0.000	0.000	0.000
13	A	19	LEU	0	0.046	-0.005	19.078	0.009	0.009	0.000	0.000	0.000	0.000
14	A	20	ASP	-1	-0.815	-0.885	15.642	0.011	0.011	0.000	0.000	0.000	0.000
15	A	21	GLN	0	-0.021	-0.014	14.222	0.048	0.048	0.000	0.000	0.000	0.000
16	A	22	ALA	0	0.023	0.007	14.950	0.025	0.025	0.000	0.000	0.000	0.000
17	A	23	HIS	0	0.051	0.017	15.397	0.044	0.044	0.000	0.000	0.000	0.000
18	A	24	ALA	0	-0.015	0.021	11.196	0.064	0.064	0.000	0.000	0.000	0.000
19	A	25	VAL	0	0.003	0.005	12.332	0.091	0.091	0.000	0.000	0.000	0.000
20	A	26	ALA	0	0.009	0.010	14.028	0.065	0.065	0.000	0.000	0.000	0.000
21	A	27	SER	0	-0.041	-0.035	13.864	0.051	0.051	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.010	-0.002	12.572	0.084	0.084	0.000	0.000	0.000	0.000
23	A	29	GLY	0	-0.031	-0.017	9.149	0.261	0.261	0.000	0.000	0.000	0.000
24	A	30	ALA	0	-0.042	-0.027	7.715	0.029	0.029	0.000	0.000	0.000	0.000
25	A	31	ARG	1	0.945	0.975	7.049	0.055	0.055	0.000	0.000	0.000	0.000
26	A	32	ILE	0	0.012	0.007	10.188	-0.095	-0.095	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.007	-0.003	12.178	0.034	0.034	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.008	0.013	14.461	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	35	ALA	0	0.063	0.031	17.568	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	36	PRO	0	0.013	-0.007	17.854	0.028	0.028	0.000	0.000	0.000	0.000
31	A	37	PRO	0	0.035	0.014	20.773	0.017	0.017	0.000	0.000	0.000	0.000
32	A	38	ALA	0	0.040	0.030	21.375	0.015	0.015	0.000	0.000	0.000	0.000
33	A	39	ARG	1	0.861	0.909	21.355	0.121	0.121	0.000	0.000	0.000	0.000
34	A	40	ASP	-1	-0.830	-0.897	23.582	-0.080	-0.080	0.000	0.000	0.000	0.000
35	A	41	ARG	1	0.749	0.864	23.992	0.096	0.096	0.000	0.000	0.000	0.000
36	A	42	CYS	0	-0.032	-0.020	25.418	0.010	0.010	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.848	0.907	24.870	0.064	0.064	0.000	0.000	0.000	0.000
38	A	44	ALA	0	-0.008	-0.002	29.388	0.005	0.005	0.000	0.000	0.000	0.000
39	A	45	SER	0	-0.036	-0.032	31.275	0.006	0.006	0.000	0.000	0.000	0.000
40	A	46	GLU	-1	-0.869	-0.921	29.866	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.013	-0.013	32.899	0.004	0.004	0.000	0.000	0.000	0.000
42	A	48	ARG	1	0.865	0.930	33.302	0.037	0.037	0.000	0.000	0.000	0.000
43	A	49	LEU	0	0.027	0.029	35.003	0.002	0.002	0.000	0.000	0.000	0.000
44	A	50	GLY	0	0.016	0.002	37.215	0.003	0.003	0.000	0.000	0.000	0.000
45	A	51	ALA	0	-0.056	-0.042	38.886	0.002	0.002	0.000	0.000	0.000	0.000
46	A	52	VAL	0	0.033	0.022	40.802	0.001	0.001	0.000	0.000	0.000	0.000
47	A	53	ILE	0	-0.026	-0.016	39.233	0.002	0.002	0.000	0.000	0.000	0.000
48	A	54	ARG	1	0.894	0.964	40.303	0.013	0.013	0.000	0.000	0.000	0.000
49	A	55	GLU	-1	-0.879	-0.931	44.857	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	56	ALA	0	-0.036	-0.002	46.565	0.000	0.000	0.000	0.000	0.000	0.000
51	A	57	ARG	1	0.824	0.898	45.358	0.011	0.011	0.000	0.000	0.000	0.000
52	A	58	HIS	0	0.007	0.001	46.699	0.001	0.001	0.000	0.000	0.000	0.000
53	A	59	VAL	0	0.016	-0.007	41.721	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	60	TYR	0	0.056	0.028	41.302	0.002	0.002	0.000	0.000	0.000	0.000
55	A	61	GLY	0	0.008	-0.007	41.372	0.000	0.000	0.000	0.000	0.000	0.000
56	A	62	LEU	0	-0.075	-0.033	39.094	0.002	0.002	0.000	0.000	0.000	0.000
57	A	63	THR	0	0.053	0.023	43.026	0.000	0.000	0.000	0.000	0.000	0.000
58	A	64	THR	0	-0.030	-0.004	45.925	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	65	GLY	0	0.021	0.026	45.888	0.001	0.001	0.000	0.000	0.000	0.000
60	A	66	PHE	0	0.037	0.006	41.288	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.061	0.029	45.217	0.001	0.001	0.000	0.000	0.000	0.000
62	A	68	PRO	0	0.046	0.009	46.844	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.071	-0.034	48.756	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	70	ALA	0	0.001	0.012	47.713	0.000	0.000	0.000	0.000	0.000	0.000
65	A	71	ASN	0	0.028	0.016	49.355	0.000	0.000	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.868	0.936	51.589	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	73	LEU	0	0.018	0.004	50.675	0.001	0.001	0.000	0.000	0.000	0.000
68	A	74	ILE	0	-0.058	-0.037	47.267	0.001	0.001	0.000	0.000	0.000	0.000
69	A	75	SER	0	-0.006	-0.019	49.207	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	76	GLY	0	0.075	0.025	46.479	0.001	0.001	0.000	0.000	0.000	0.000
71	A	77	GLU	-1	-0.824	-0.895	45.748	0.010	0.010	0.000	0.000	0.000	0.000
72	A	78	ASN	0	-0.041	-0.021	46.865	0.003	0.003	0.000	0.000	0.000	0.000
73	A	79	VAL	0	0.027	0.016	41.196	0.002	0.002	0.000	0.000	0.000	0.000
74	A	80	ARG	1	0.871	0.940	38.362	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	81	THR	0	0.041	0.011	40.940	0.003	0.003	0.000	0.000	0.000	0.000
76	A	82	LEU	0	-0.038	0.000	43.171	0.002	0.002	0.000	0.000	0.000	0.000
77	A	83	GLN	0	0.014	-0.022	37.573	0.003	0.003	0.000	0.000	0.000	0.000
78	A	84	ALA	0	0.006	0.016	38.555	0.003	0.003	0.000	0.000	0.000	0.000
79	A	85	ASN	0	0.031	-0.008	39.638	0.005	0.005	0.000	0.000	0.000	0.000
80	A	86	LEU	0	-0.038	0.014	38.038	0.001	0.001	0.000	0.000	0.000	0.000
81	A	87	VAL	0	0.012	-0.005	34.794	0.001	0.001	0.000	0.000	0.000	0.000
82	A	88	HIS	0	-0.013	-0.008	37.597	0.006	0.006	0.000	0.000	0.000	0.000
83	A	89	HIS	0	-0.028	-0.007	40.100	0.003	0.003	0.000	0.000	0.000	0.000
84	A	90	LEU	0	0.018	0.012	37.593	0.000	0.000	0.000	0.000	0.000	0.000
85	A	91	ALA	0	-0.029	0.004	36.878	0.002	0.002	0.000	0.000	0.000	0.000
86	A	92	SER	0	-0.029	-0.025	38.037	0.002	0.002	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.018	-0.003	36.854	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	94	VAL	0	-0.022	-0.010	37.911	0.002	0.002	0.000	0.000	0.000	0.000
89	A	95	GLY	0	-0.026	-0.025	36.834	0.000	0.000	0.000	0.000	0.000	0.000
90	A	96	PRO	0	0.016	0.014	32.428	0.002	0.002	0.000	0.000	0.000	0.000
91	A	97	VAL	0	0.020	0.009	28.632	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	98	LEU	0	-0.024	-0.004	27.017	0.001	0.001	0.000	0.000	0.000	0.000
93	A	99	ASP	-1	-0.783	-0.856	23.434	0.169	0.169	0.000	0.000	0.000	0.000
94	A	100	TRP	0	0.023	-0.011	14.805	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	101	THR	0	0.054	0.017	18.092	0.009	0.009	0.000	0.000	0.000	0.000
96	A	102	THR	0	-0.009	-0.026	20.155	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	103	ALA	0	-0.029	-0.011	23.379	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	104	ARG	1	0.790	0.879	14.521	-0.325	-0.325	0.000	0.000	0.000	0.000
99	A	105	ALA	0	0.012	0.013	20.786	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	106	MET	0	-0.061	-0.010	21.635	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	107	VAL	0	-0.006	-0.013	21.314	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.010	0.003	17.945	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	109	ALA	0	0.022	0.011	21.348	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	110	ARG	1	0.749	0.852	24.590	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	111	LEU	0	0.007	-0.001	19.327	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	112	VAL	0	0.017	0.007	21.456	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	113	SER	0	0.003	0.016	23.815	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	114	ILE	0	0.010	-0.010	25.899	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	115	ALA	0	-0.004	0.003	23.010	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	116	GLN	0	-0.079	-0.045	24.965	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	117	GLY	0	-0.055	-0.024	27.800	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	118	ALA	0	-0.005	-0.009	29.617	0.000	0.000	0.000	0.000	0.000	0.000
113	A	119	SER	0	0.019	-0.018	30.510	0.001	0.001	0.000	0.000	0.000	0.000
114	A	120	GLY	0	-0.031	-0.011	32.375	0.004	0.004	0.000	0.000	0.000	0.000
115	A	121	ALA	0	-0.032	-0.018	28.346	0.003	0.003	0.000	0.000	0.000	0.000
116	A	122	SER	0	0.015	-0.001	29.362	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	123	GLU	-1	-0.791	-0.883	24.837	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	124	GLY	0	-0.030	-0.008	24.507	0.003	0.003	0.000	0.000	0.000	0.000
119	A	125	THR	0	0.001	-0.022	24.845	0.012	0.012	0.000	0.000	0.000	0.000
120	A	126	ILE	0	0.016	0.001	21.870	0.009	0.009	0.000	0.000	0.000	0.000
121	A	127	ALA	0	-0.013	-0.008	20.605	0.005	0.005	0.000	0.000	0.000	0.000
122	A	128	ARG	1	0.823	0.911	20.229	-0.047	-0.047	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.008	0.002	21.269	0.020	0.020	0.000	0.000	0.000	0.000
124	A	130	ILE	0	0.008	-0.002	16.005	0.017	0.017	0.000	0.000	0.000	0.000
125	A	131	ASP	-1	-0.812	-0.891	16.290	0.107	0.107	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.027	0.000	16.552	0.040	0.040	0.000	0.000	0.000	0.000
127	A	133	LEU	0	0.024	0.020	15.916	0.046	0.046	0.000	0.000	0.000	0.000
128	A	134	ASN	0	-0.110	-0.046	11.765	0.045	0.045	0.000	0.000	0.000	0.000
129	A	135	SER	0	-0.029	-0.009	12.223	0.093	0.093	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.817	-0.913	11.453	0.921	0.921	0.000	0.000	0.000	0.000
131	A	137	LEU	0	-0.037	-0.001	15.298	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	138	ALA	0	0.035	0.027	18.754	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	139	PRO	0	0.007	0.016	21.473	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	140	ALA	0	0.021	0.009	24.998	0.002	0.002	0.000	0.000	0.000	0.000
135	A	141	VAL	0	-0.001	-0.013	27.771	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	142	PRO	0	-0.008	0.015	30.185	0.004	0.004	0.000	0.000	0.000	0.000
137	A	143	SER	0	-0.046	-0.039	31.853	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	144	ARG	1	0.900	0.948	33.208	-0.071	-0.071	0.000	0.000	0.000	0.000
139	A	145	GLY	0	0.075	0.020	36.848	0.002	0.002	0.000	0.000	0.000	0.000
140	A	146	THR	0	-0.050	-0.002	34.827	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	147	VAL	0	0.045	0.016	38.278	0.001	0.001	0.000	0.000	0.000	0.000
142	A	148	GLY	0	-0.021	-0.031	36.602	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	149	MDO	0	0.128	0.092	36.279	0.000	0.000	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.942	-0.941	32.553	0.032	0.032	0.000	0.000	0.000	0.000
145	A	153	LEU	0	0.057	-0.010	33.682	0.004	0.004	0.000	0.000	0.000	0.000
146	A	154	THR	0	0.041	0.039	35.200	0.001	0.001	0.000	0.000	0.000	0.000
147	A	155	PRO	0	0.006	-0.003	31.084	0.003	0.003	0.000	0.000	0.000	0.000
148	A	156	LEU	0	0.039	0.013	28.900	0.007	0.007	0.000	0.000	0.000	0.000
149	A	157	ALA	0	0.010	0.016	31.226	0.002	0.002	0.000	0.000	0.000	0.000
150	A	158	HIS	0	0.018	0.007	32.052	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	159	MET	0	0.017	0.021	26.209	0.007	0.007	0.000	0.000	0.000	0.000
152	A	160	VAL	0	-0.001	0.002	28.300	0.005	0.005	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.012	-0.007	30.158	0.002	0.002	0.000	0.000	0.000	0.000
154	A	162	CYS	0	-0.046	-0.009	27.028	0.000	0.000	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.011	0.007	23.442	0.007	0.007	0.000	0.000	0.000	0.000
156	A	164	GLN	0	-0.026	-0.002	26.786	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	165	GLY	0	-0.007	0.000	28.616	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	166	ARG	1	0.774	0.879	29.445	-0.059	-0.059	0.000	0.000	0.000	0.000
159	A	167	GLY	0	0.023	-0.001	30.504	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.800	-0.882	28.894	0.125	0.125	0.000	0.000	0.000	0.000
161	A	169	PHE	0	-0.007	-0.001	22.736	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	170	LEU	0	-0.034	-0.011	23.449	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	171	ASP	-1	-0.789	-0.888	19.946	0.300	0.300	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.811	0.874	11.636	-0.759	-0.759	0.000	0.000	0.000	0.000
165	A	173	ASP	-1	-0.923	-0.947	18.933	0.360	0.360	0.000	0.000	0.000	0.000
166	A	174	GLY	0	-0.059	-0.021	21.852	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	175	THR	0	-0.083	-0.057	23.983	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	176	ARG	1	0.839	0.882	25.023	-0.117	-0.117	0.000	0.000	0.000	0.000
169	A	177	LEU	0	-0.040	-0.009	22.410	0.001	0.001	0.000	0.000	0.000	0.000
170	A	178	ASP	-1	-0.798	-0.897	27.014	0.125	0.125	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.037	0.004	27.632	0.009	0.009	0.000	0.000	0.000	0.000
172	A	180	ALA	0	-0.008	-0.004	27.153	0.005	0.005	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.730	-0.831	24.111	0.218	0.218	0.000	0.000	0.000	0.000
174	A	182	GLY	0	-0.004	0.006	23.268	0.021	0.021	0.000	0.000	0.000	0.000
175	A	183	LEU	0	-0.008	-0.008	22.119	0.017	0.017	0.000	0.000	0.000	0.000
176	A	184	ARG	1	0.860	0.916	22.149	-0.197	-0.197	0.000	0.000	0.000	0.000
177	A	185	ARG	1	0.815	0.894	19.099	-0.251	-0.251	0.000	0.000	0.000	0.000
178	A	186	GLY	0	-0.011	-0.011	17.730	0.043	0.043	0.000	0.000	0.000	0.000
179	A	187	ARG	1	0.868	0.937	15.604	-0.293	-0.293	0.000	0.000	0.000	0.000
180	A	188	LEU	0	-0.016	0.004	18.468	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	189	GLN	0	0.010	0.000	21.176	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	190	PRO	0	0.009	0.006	24.198	0.002	0.002	0.000	0.000	0.000	0.000
183	A	191	LEU	0	-0.030	-0.028	27.003	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	192	ASP	-1	-0.844	-0.893	28.188	0.031	0.031	0.000	0.000	0.000	0.000
185	A	193	LEU	0	0.021	0.002	30.794	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	194	SER	0	-0.062	-0.057	33.274	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	195	HIS	0	0.032	0.010	31.383	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	196	ARG	1	0.811	0.913	35.314	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	197	ASP	-1	-0.675	-0.821	30.932	0.014	0.014	0.000	0.000	0.000	0.000
190	A	198	ALA	0	0.044	0.025	32.797	0.002	0.002	0.000	0.000	0.000	0.000
191	A	199	LEU	0	-0.007	-0.005	33.725	0.003	0.003	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.019	0.035	30.622	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	201	LEU	0	-0.013	-0.011	27.212	0.001	0.001	0.000	0.000	0.000	0.000
194	A	202	VAL	0	-0.039	-0.019	30.528	0.005	0.005	0.000	0.000	0.000	0.000
195	A	203	ASN	0	-0.005	-0.045	32.661	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.016	0.023	32.277	0.003	0.003	0.000	0.000	0.000	0.000
197	A	205	THR	0	-0.021	-0.030	31.951	0.005	0.005	0.000	0.000	0.000	0.000
198	A	206	SER	0	0.032	0.020	27.512	0.001	0.001	0.000	0.000	0.000	0.000
199	A	207	ALA	0	0.036	0.011	27.495	0.006	0.006	0.000	0.000	0.000	0.000
200	A	208	MET	0	-0.056	0.009	28.543	0.005	0.005	0.000	0.000	0.000	0.000
201	A	209	THR	0	0.019	0.016	25.814	0.000	0.000	0.000	0.000	0.000	0.000
202	A	210	GLY	0	0.010	0.004	24.255	0.000	0.000	0.000	0.000	0.000	0.000
203	A	211	ILE	0	-0.035	-0.035	24.334	0.008	0.008	0.000	0.000	0.000	0.000
204	A	212	ALA	0	0.025	0.013	26.201	0.005	0.005	0.000	0.000	0.000	0.000
205	A	213	LEU	0	-0.002	0.006	20.261	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	214	VAL	0	0.013	-0.001	20.927	0.003	0.003	0.000	0.000	0.000	0.000
207	A	215	ASN	0	-0.002	-0.012	22.692	0.012	0.012	0.000	0.000	0.000	0.000
208	A	216	ALA	0	0.034	0.024	23.593	0.000	0.000	0.000	0.000	0.000	0.000
209	A	217	HIS	0	0.008	0.017	17.101	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	218	ALA	0	0.014	0.014	21.308	0.001	0.001	0.000	0.000	0.000	0.000
211	A	219	CYS	0	-0.028	-0.022	23.147	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	220	ARG	1	0.863	0.928	16.890	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	221	HIS	0	0.005	0.020	17.322	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	222	LEU	0	0.011	0.012	22.622	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	223	GLY	0	0.036	0.015	26.173	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	224	ASN	0	-0.045	-0.030	21.812	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	225	TRP	0	0.017	-0.010	22.639	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	226	ALA	0	0.006	0.014	27.066	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	227	VAL	0	-0.013	-0.001	28.652	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	228	ALA	0	-0.031	-0.022	27.064	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	229	LEU	0	0.011	0.002	29.207	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	230	THR	0	0.002	0.005	31.806	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	231	ALA	0	-0.021	-0.019	31.856	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	232	LEU	0	0.035	0.019	31.312	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	233	LEU	0	0.042	0.015	34.070	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	234	ALA	0	-0.022	-0.013	37.042	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	235	GLU	-1	-0.763	-0.810	33.815	0.013	0.013	0.000	0.000	0.000	0.000
228	A	236	CYS	0	-0.029	0.004	36.926	0.001	0.001	0.000	0.000	0.000	0.000
229	A	237	LEU	0	-0.044	-0.011	39.837	0.000	0.000	0.000	0.000	0.000	0.000
230	A	238	ARG	1	0.907	0.958	42.151	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	239	GLY	0	-0.009	-0.005	41.514	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.947	0.979	42.340	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	241	THR	0	0.055	0.008	39.090	0.000	0.000	0.000	0.000	0.000	0.000
234	A	242	GLU	-1	-0.888	-0.933	41.017	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	243	ALA	0	-0.007	-0.002	42.519	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	244	TRP	0	-0.031	-0.034	36.017	0.000	0.000	0.000	0.000	0.000	0.000
237	A	245	ALA	0	0.026	0.024	38.413	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	246	ALA	0	-0.004	-0.014	37.982	0.000	0.000	0.000	0.000	0.000	0.000
239	A	247	ALA	0	0.075	0.034	39.469	0.000	0.000	0.000	0.000	0.000	0.000
240	A	248	LEU	0	0.013	0.008	42.285	0.000	0.000	0.000	0.000	0.000	0.000
241	A	249	SER	0	-0.057	-0.038	38.321	0.001	0.001	0.000	0.000	0.000	0.000
242	A	250	ASP	-1	-0.859	-0.918	39.969	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	251	LEU	0	-0.020	0.006	42.007	0.000	0.000	0.000	0.000	0.000	0.000
244	A	252	ARG	1	0.849	0.926	41.725	0.004	0.004	0.000	0.000	0.000	0.000
245	A	253	PRO	0	0.024	0.016	40.070	0.001	0.001	0.000	0.000	0.000	0.000
246	A	254	HIS	0	-0.016	0.009	38.269	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	255	PRO	0	0.032	-0.003	33.666	0.000	0.000	0.000	0.000	0.000	0.000
248	A	256	GLY	0	0.065	0.041	32.663	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	257	GLN	0	0.040	0.017	33.643	0.004	0.004	0.000	0.000	0.000	0.000
250	A	258	LYS	1	0.865	0.917	34.688	0.031	0.031	0.000	0.000	0.000	0.000
251	A	259	ASP	-1	-0.843	-0.908	28.906	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	260	ALA	0	0.024	0.011	31.379	0.001	0.001	0.000	0.000	0.000	0.000
253	A	261	ALA	0	-0.001	-0.005	32.782	0.002	0.002	0.000	0.000	0.000	0.000
254	A	262	ALA	0	-0.044	-0.028	31.714	0.000	0.000	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.844	0.902	26.142	0.000	0.000	0.000	0.000	0.000	0.000
256	A	264	LEU	0	-0.017	-0.002	30.161	0.003	0.003	0.000	0.000	0.000	0.000
257	A	265	ARG	1	0.874	0.927	32.848	0.019	0.019	0.000	0.000	0.000	0.000
258	A	266	ALA	0	0.001	0.008	28.809	0.000	0.000	0.000	0.000	0.000	0.000
259	A	267	ARG	1	0.850	0.932	24.758	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	268	VAL	0	0.021	0.012	30.358	0.002	0.002	0.000	0.000	0.000	0.000
261	A	269	ASP	-1	-0.886	-0.928	31.551	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	270	GLY	0	0.018	-0.003	32.602	0.002	0.002	0.000	0.000	0.000	0.000
263	A	271	SER	0	-0.100	-0.066	34.781	0.002	0.002	0.000	0.000	0.000	0.000
264	A	272	ALA	0	-0.015	-0.014	36.532	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	273	ARG	1	0.841	0.918	38.694	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	274	VAL	0	-0.029	0.000	38.073	0.001	0.001	0.000	0.000	0.000	0.000
267	A	275	VAL	0	-0.009	-0.006	41.030	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	276	ARG	1	0.844	0.886	36.624	0.005	0.005	0.000	0.000	0.000	0.000
269	A	277	HIS	0	-0.013	0.000	43.777	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	278	VAL	0	0.026	0.027	46.571	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	ILE	0	-0.028	-0.033	48.685	0.000	0.000	0.000	0.000	0.000	0.000
272	A	280	ALA	0	-0.033	-0.017	51.777	0.000	0.000	0.000	0.000	0.000	0.000
273	A	281	GLU	-1	-0.929	-0.953	50.657	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	282	ARG	1	0.696	0.828	53.841	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	283	ARG	1	0.921	0.955	56.247	0.008	0.008	0.000	0.000	0.000	0.000
276	A	284	LEU	0	-0.009	0.000	58.972	0.000	0.000	0.000	0.000	0.000	0.000
277	A	285	ASP	-1	-0.863	-0.934	62.125	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	286	ALA	0	-0.032	-0.024	65.621	0.000	0.000	0.000	0.000	0.000	0.000
279	A	287	GLY	0	-0.046	-0.030	67.453	0.000	0.000	0.000	0.000	0.000	0.000
280	A	288	ASP	-1	-0.794	-0.877	61.474	0.001	0.001	0.000	0.000	0.000	0.000
281	A	289	ILE	0	-0.099	-0.042	63.406	0.001	0.001	0.000	0.000	0.000	0.000
282	A	290	GLY	0	0.046	0.017	64.145	0.000	0.000	0.000	0.000	0.000	0.000
283	A	291	THR	0	-0.076	-0.033	60.772	0.000	0.000	0.000	0.000	0.000	0.000
284	A	292	GLU	-1	-0.819	-0.881	57.238	0.003	0.003	0.000	0.000	0.000	0.000
285	A	293	PRO	0	-0.008	-0.016	55.196	0.001	0.001	0.000	0.000	0.000	0.000
286	A	294	GLU	-1	-0.808	-0.881	50.007	0.013	0.013	0.000	0.000	0.000	0.000
287	A	295	ALA	0	0.024	0.027	52.315	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	296	GLY	0	0.040	0.008	51.693	0.000	0.000	0.000	0.000	0.000	0.000
289	A	297	GLN	0	-0.002	-0.023	48.523	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	298	ASP	-1	-0.760	-0.856	44.705	0.011	0.011	0.000	0.000	0.000	0.000
291	A	299	ALA	0	0.036	0.017	45.787	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	300	TYR	0	0.062	-0.003	44.713	0.000	0.000	0.000	0.000	0.000	0.000
293	A	301	SER	0	-0.007	0.013	40.961	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	302	LEU	0	0.028	0.022	38.924	0.001	0.001	0.000	0.000	0.000	0.000
295	A	303	ARG	1	0.883	0.929	40.489	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	304	CYS	0	-0.033	-0.013	42.181	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	305	ALA	0	0.049	0.038	36.746	0.000	0.000	0.000	0.000	0.000	0.000
298	A	306	PRO	0	0.024	0.009	36.451	0.000	0.000	0.000	0.000	0.000	0.000
299	A	307	GLN	0	0.014	-0.003	37.160	0.001	0.001	0.000	0.000	0.000	0.000
300	A	308	VAL	0	-0.009	0.008	37.663	0.000	0.000	0.000	0.000	0.000	0.000
301	A	309	LEU	0	0.019	-0.001	32.625	0.001	0.001	0.000	0.000	0.000	0.000
302	A	310	GLY	0	0.026	0.015	33.912	0.000	0.000	0.000	0.000	0.000	0.000
303	A	311	ALA	0	-0.019	-0.001	35.097	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	312	GLY	0	0.025	0.016	34.178	0.000	0.000	0.000	0.000	0.000	0.000
305	A	313	PHE	0	-0.017	-0.022	29.816	0.001	0.001	0.000	0.000	0.000	0.000
306	A	314	ASP	-1	-0.810	-0.909	31.262	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	315	THR	0	-0.092	-0.040	33.744	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	316	LEU	0	0.012	0.004	26.218	0.000	0.000	0.000	0.000	0.000	0.000
309	A	317	ALA	0	0.018	0.014	29.084	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	318	TRP	0	-0.060	-0.039	30.161	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	319	HIS	0	-0.019	-0.032	27.367	0.001	0.001	0.000	0.000	0.000	0.000
312	A	320	ASP	-1	-0.784	-0.900	25.567	0.008	0.008	0.000	0.000	0.000	0.000
313	A	321	ARG	1	0.893	0.970	27.453	0.015	0.015	0.000	0.000	0.000	0.000
314	A	322	VAL	0	-0.011	-0.006	29.682	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	323	LEU	0	0.024	0.022	25.651	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	324	THR	0	-0.032	-0.026	24.569	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	325	ILE	0	-0.037	-0.014	26.534	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	326	GLU	-1	-0.846	-0.903	29.378	0.004	0.004	0.000	0.000	0.000	0.000
319	A	327	LEU	0	-0.047	-0.029	21.672	0.003	0.003	0.000	0.000	0.000	0.000
320	A	328	ASN	0	-0.066	-0.046	23.531	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	329	ALA	0	0.002	0.027	26.538	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	330	VAL	0	-0.004	0.000	29.416	0.002	0.002	0.000	0.000	0.000	0.000
323	A	331	THR	0	-0.013	-0.016	31.540	0.001	0.001	0.000	0.000	0.000	0.000
324	A	332	ASP	-1	-0.772	-0.840	31.930	0.006	0.006	0.000	0.000	0.000	0.000
325	A	333	ASN	0	0.026	0.038	34.895	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	334	PRO	0	-0.006	-0.004	38.512	0.004	0.004	0.000	0.000	0.000	0.000
327	A	335	VAL	0	0.012	0.004	35.832	0.000	0.000	0.000	0.000	0.000	0.000
328	A	336	PHE	0	0.014	-0.007	35.515	0.001	0.001	0.000	0.000	0.000	0.000
329	A	337	PRO	0	0.003	0.008	36.045	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	338	PRO	0	0.028	0.008	33.303	0.000	0.000	0.000	0.000	0.000	0.000
331	A	339	ASP	-1	-0.861	-0.908	35.464	-0.033	-0.033	0.000	0.000	0.000	0.000
332	A	340	GLY	0	-0.041	-0.013	38.250	0.000	0.000	0.000	0.000	0.000	0.000
333	A	341	SER	0	-0.068	-0.041	40.544	0.003	0.003	0.000	0.000	0.000	0.000
334	A	342	VAL	0	-0.006	-0.012	42.604	0.002	0.002	0.000	0.000	0.000	0.000
335	A	343	PRO	0	-0.021	-0.016	42.164	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	344	ALA	0	0.018	-0.006	41.017	0.000	0.000	0.000	0.000	0.000	0.000
337	A	345	LEU	0	-0.039	0.002	40.438	0.000	0.000	0.000	0.000	0.000	0.000
338	A	346	HIS	0	0.023	0.004	41.550	0.003	0.003	0.000	0.000	0.000	0.000
339	A	347	GLY	0	0.020	0.000	42.412	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	348	GLY	0	0.029	0.005	41.573	0.002	0.002	0.000	0.000	0.000	0.000
341	A	349	ASN	0	-0.038	-0.013	36.268	0.002	0.002	0.000	0.000	0.000	0.000
342	A	350	PHE	0	0.066	0.035	36.130	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	351	MET	0	-0.054	-0.009	37.192	0.005	0.005	0.000	0.000	0.000	0.000
344	A	352	GLY	0	0.074	0.026	35.902	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	353	GLN	0	0.031	-0.018	36.566	0.004	0.004	0.000	0.000	0.000	0.000
346	A	354	HIS	0	0.032	0.023	34.668	0.001	0.001	0.000	0.000	0.000	0.000
347	A	355	VAL	0	0.056	0.034	31.101	0.000	0.000	0.000	0.000	0.000	0.000
348	A	356	ALA	0	0.017	0.027	33.605	0.004	0.004	0.000	0.000	0.000	0.000
349	A	357	LEU	0	0.025	0.010	36.623	0.001	0.001	0.000	0.000	0.000	0.000
350	A	358	THR	0	-0.040	-0.025	32.934	0.002	0.002	0.000	0.000	0.000	0.000
351	A	359	SER	0	-0.002	-0.012	32.588	0.003	0.003	0.000	0.000	0.000	0.000
352	A	360	ASP	-1	-0.729	-0.840	33.768	0.032	0.032	0.000	0.000	0.000	0.000
353	A	361	ALA	0	-0.038	-0.012	36.183	0.001	0.001	0.000	0.000	0.000	0.000
354	A	362	LEU	0	0.024	-0.001	29.164	0.000	0.000	0.000	0.000	0.000	0.000
355	A	363	ALA	0	0.055	0.026	33.850	0.003	0.003	0.000	0.000	0.000	0.000
356	A	364	THR	0	-0.051	-0.016	35.238	0.002	0.002	0.000	0.000	0.000	0.000
357	A	365	ALA	0	-0.007	-0.002	34.466	0.000	0.000	0.000	0.000	0.000	0.000
358	A	366	VAL	0	0.032	0.011	31.244	0.000	0.000	0.000	0.000	0.000	0.000
359	A	367	THR	0	-0.016	-0.024	34.049	0.003	0.003	0.000	0.000	0.000	0.000
360	A	368	VAL	0	-0.032	-0.014	37.356	0.000	0.000	0.000	0.000	0.000	0.000
361	A	369	LEU	0	-0.030	-0.019	32.336	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	370	ALA	0	0.027	0.024	34.746	0.001	0.001	0.000	0.000	0.000	0.000
363	A	371	GLY	0	0.002	-0.004	35.834	0.001	0.001	0.000	0.000	0.000	0.000
364	A	372	LEU	0	-0.060	-0.020	36.181	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	373	ALA	0	0.035	0.014	34.510	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	374	GLU	-1	-0.738	-0.825	36.550	0.037	0.037	0.000	0.000	0.000	0.000
367	A	375	ARG	1	0.828	0.872	39.227	-0.033	-0.033	0.000	0.000	0.000	0.000
368	A	376	GLN	0	-0.073	-0.050	36.209	0.001	0.001	0.000	0.000	0.000	0.000
369	A	377	ILE	0	0.021	0.019	36.220	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	378	ALA	0	-0.025	0.001	39.839	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	379	ARG	1	0.924	0.974	43.046	-0.022	-0.022	0.000	0.000	0.000	0.000
372	A	380	LEU	0	-0.015	-0.013	38.229	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	381	THR	0	-0.005	-0.030	41.259	0.000	0.000	0.000	0.000	0.000	0.000
374	A	382	ASP	-1	-0.784	-0.875	43.893	0.025	0.025	0.000	0.000	0.000	0.000
375	A	383	GLU	-1	-0.834	-0.911	47.465	0.025	0.025	0.000	0.000	0.000	0.000
376	A	384	ARG	1	0.829	0.906	49.522	-0.025	-0.025	0.000	0.000	0.000	0.000
377	A	385	LEU	0	-0.093	-0.053	47.860	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	386	ASN	0	-0.074	-0.027	44.683	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	387	ARG	1	0.763	0.845	45.430	-0.013	-0.013	0.000	0.000	0.000	0.000
380	A	388	GLY	0	0.038	0.015	47.881	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	389	LEU	0	-0.038	0.012	42.125	0.000	0.000	0.000	0.000	0.000	0.000
382	A	390	PRO	0	0.056	0.026	44.610	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	391	PRO	0	0.036	0.032	45.967	0.001	0.001	0.000	0.000	0.000	0.000
384	A	392	PHE	0	-0.002	-0.023	44.114	0.002	0.002	0.000	0.000	0.000	0.000
385	A	393	LEU	0	-0.051	-0.019	39.438	0.003	0.003	0.000	0.000	0.000	0.000
386	A	394	HIS	0	0.006	0.016	42.040	0.001	0.001	0.000	0.000	0.000	0.000
387	A	395	ARG	1	0.850	0.917	39.123	-0.049	-0.049	0.000	0.000	0.000	0.000
388	A	396	GLY	0	0.062	0.036	44.439	0.001	0.001	0.000	0.000	0.000	0.000
389	A	397	PRO	0	-0.022	-0.036	47.159	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	398	ALA	0	0.092	0.047	50.112	0.001	0.001	0.000	0.000	0.000	0.000
391	A	399	GLY	0	-0.020	0.005	50.842	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	400	LEU	0	-0.058	-0.040	51.233	0.001	0.001	0.000	0.000	0.000	0.000
393	A	401	ASN	0	-0.013	0.007	46.093	0.005	0.005	0.000	0.000	0.000	0.000
394	A	402	SER	0	-0.028	-0.034	46.452	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	403	GLY	0	-0.017	-0.022	42.701	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	404	PHE	0	-0.013	-0.019	35.983	0.003	0.003	0.000	0.000	0.000	0.000
397	A	405	MET	0	-0.014	0.006	41.335	0.000	0.000	0.000	0.000	0.000	0.000
398	A	406	GLY	0	0.023	0.011	43.194	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	407	ALA	0	0.024	0.005	37.891	0.001	0.001	0.000	0.000	0.000	0.000
400	A	408	GLN	0	0.020	0.009	39.510	0.000	0.000	0.000	0.000	0.000	0.000
401	A	409	VAL	0	0.012	0.011	41.524	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	410	THR	0	-0.032	-0.021	38.071	0.001	0.001	0.000	0.000	0.000	0.000
403	A	411	ALA	0	0.032	0.016	38.030	0.001	0.001	0.000	0.000	0.000	0.000
404	A	412	THR	0	-0.038	-0.048	38.967	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	413	ALA	0	-0.038	-0.015	41.606	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	414	LEU	0	0.034	0.023	35.240	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	415	LEU	0	0.004	0.002	38.794	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	416	ALA	0	-0.058	-0.039	39.797	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	417	GLU	-1	-0.919	-0.956	38.463	0.060	0.060	0.000	0.000	0.000	0.000
410	A	418	MET	0	-0.067	-0.017	34.912	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	419	ARG	1	0.898	0.930	39.240	-0.034	-0.034	0.000	0.000	0.000	0.000
412	A	420	ALA	0	-0.011	0.022	42.379	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	421	THR	0	-0.009	0.017	39.214	0.000	0.000	0.000	0.000	0.000	0.000
414	A	422	GLY	0	-0.006	-0.007	41.117	0.000	0.000	0.000	0.000	0.000	0.000
415	A	423	PRO	0	-0.038	-0.030	40.231	0.002	0.002	0.000	0.000	0.000	0.000
416	A	424	ALA	0	-0.007	-0.012	38.958	0.000	0.000	0.000	0.000	0.000	0.000
417	A	425	SER	0	0.001	-0.049	39.754	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	426	ILE	0	-0.087	-0.032	41.863	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	427	HIS	0	-0.030	-0.001	43.613	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	428	SER	0	0.020	0.025	45.406	0.001	0.001	0.000	0.000	0.000	0.000
421	A	429	ILE	0	-0.016	-0.011	46.384	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	430	SER	0	0.006	0.023	47.922	0.001	0.001	0.000	0.000	0.000	0.000
423	A	431	THR	0	0.035	0.001	45.840	0.001	0.001	0.000	0.000	0.000	0.000
424	A	432	ASN	0	-0.004	-0.005	46.855	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	433	ALA	0	0.013	-0.011	48.999	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	434	ALA	0	0.010	0.005	51.940	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	435	ASN	0	-0.038	-0.005	47.239	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	436	GLN	0	-0.052	-0.021	42.484	0.000	0.000	0.000	0.000	0.000	0.000
429	A	437	ASP	-1	-0.913	-0.965	47.512	0.012	0.012	0.000	0.000	0.000	0.000
430	A	438	VAL	0	0.006	0.013	46.066	0.000	0.000	0.000	0.000	0.000	0.000
431	A	439	VAL	0	-0.050	-0.035	42.598	0.000	0.000	0.000	0.000	0.000	0.000
432	A	440	SER	0	0.046	-0.003	38.462	0.001	0.001	0.000	0.000	0.000	0.000
433	A	441	LEU	0	-0.047	-0.008	39.309	0.001	0.001	0.000	0.000	0.000	0.000
434	A	442	GLY	0	0.051	0.014	35.746	0.002	0.002	0.000	0.000	0.000	0.000
435	A	443	THR	0	-0.019	-0.048	32.439	0.002	0.002	0.000	0.000	0.000	0.000
436	A	444	ILE	0	-0.049	-0.025	33.716	0.006	0.006	0.000	0.000	0.000	0.000
437	A	445	ALA	0	0.060	0.030	35.638	0.003	0.003	0.000	0.000	0.000	0.000
438	A	446	ALA	0	0.030	0.015	30.307	0.002	0.002	0.000	0.000	0.000	0.000
439	A	447	ARG	1	0.947	0.964	31.267	-0.062	-0.062	0.000	0.000	0.000	0.000
440	A	448	LEU	0	-0.007	0.000	32.507	0.004	0.004	0.000	0.000	0.000	0.000
441	A	449	CYS	0	-0.044	-0.006	31.828	0.001	0.001	0.000	0.000	0.000	0.000
442	A	450	ARG	1	0.801	0.869	25.401	-0.121	-0.121	0.000	0.000	0.000	0.000
443	A	451	GLU	-1	-0.872	-0.932	30.116	0.092	0.092	0.000	0.000	0.000	0.000
444	A	452	LYS	1	0.819	0.918	32.594	-0.040	-0.040	0.000	0.000	0.000	0.000
445	A	453	ILE	0	-0.002	-0.012	26.912	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	454	ASP	-1	-0.783	-0.866	27.629	0.117	0.117	0.000	0.000	0.000	0.000
447	A	455	ARG	1	0.809	0.880	29.830	-0.084	-0.084	0.000	0.000	0.000	0.000
448	A	456	TRP	0	-0.003	-0.017	29.156	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	457	ALA	0	0.016	0.010	27.276	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	458	GLU	-1	-0.775	-0.865	29.149	0.093	0.093	0.000	0.000	0.000	0.000
451	A	459	ILE	0	-0.033	-0.015	31.591	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	460	LEU	0	-0.031	-0.023	28.721	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	461	ALA	0	0.043	0.024	29.082	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	462	ILE	0	0.001	0.000	30.443	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	463	LEU	0	-0.020	-0.004	33.362	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	464	ALA	0	0.012	-0.001	29.431	-0.004	-0.004	0.000	0.000	0.000	0.000
457	A	465	LEU	0	-0.005	0.001	30.573	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	466	CYS	0	-0.070	-0.028	33.059	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	467	LEU	0	0.010	-0.011	33.489	-0.004	-0.004	0.000	0.000	0.000	0.000
460	A	468	ALA	0	-0.004	0.014	31.589	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	469	GLN	0	-0.024	-0.018	33.535	0.000	0.000	0.000	0.000	0.000	0.000
462	A	470	ALA	0	-0.012	-0.014	36.929	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	471	ALA	0	0.029	0.002	35.014	-0.004	-0.004	0.000	0.000	0.000	0.000
464	A	472	GLU	-1	-0.804	-0.871	34.360	0.052	0.052	0.000	0.000	0.000	0.000
465	A	473	LEU	0	-0.070	-0.022	37.778	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	474	ARG	1	0.738	0.860	40.425	-0.025	-0.025	0.000	0.000	0.000	0.000
467	A	475	CYS	0	-0.107	-0.065	38.113	-0.004	-0.004	0.000	0.000	0.000	0.000
468	A	476	GLY	0	0.082	0.058	39.601	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	477	SER	0	0.034	0.000	36.203	0.000	0.000	0.000	0.000	0.000	0.000
470	A	478	GLY	0	0.032	0.026	34.922	0.002	0.002	0.000	0.000	0.000	0.000
471	A	479	LEU	0	-0.043	-0.034	31.930	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	480	ASP	-1	-0.865	-0.924	35.692	0.014	0.014	0.000	0.000	0.000	0.000
473	A	481	GLY	0	0.005	-0.009	37.674	0.000	0.000	0.000	0.000	0.000	0.000
474	A	482	VAL	0	-0.017	-0.002	32.907	-0.002	-0.002	0.000	0.000	0.000	0.000
475	A	483	SER	0	-0.004	-0.029	32.002	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	484	PRO	0	0.033	0.012	28.591	0.005	0.005	0.000	0.000	0.000	0.000
477	A	485	ALA	0	-0.014	-0.005	26.846	0.005	0.005	0.000	0.000	0.000	0.000
478	A	486	GLY	0	0.001	-0.003	27.552	0.008	0.008	0.000	0.000	0.000	0.000
479	A	487	LYS	1	0.902	0.959	29.619	-0.013	-0.013	0.000	0.000	0.000	0.000
480	A	488	LYS	1	0.942	0.967	19.319	-0.030	-0.030	0.000	0.000	0.000	0.000
481	A	489	LEU	0	-0.043	-0.010	25.151	0.010	0.010	0.000	0.000	0.000	0.000
482	A	490	VAL	0	0.048	0.014	26.401	0.010	0.010	0.000	0.000	0.000	0.000
483	A	491	GLN	0	-0.014	-0.014	26.444	0.001	0.001	0.000	0.000	0.000	0.000
484	A	492	ALA	0	-0.005	0.004	22.610	0.007	0.007	0.000	0.000	0.000	0.000
485	A	493	LEU	0	-0.033	-0.012	24.238	0.013	0.013	0.000	0.000	0.000	0.000
486	A	494	ARG	1	0.781	0.842	26.601	-0.062	-0.062	0.000	0.000	0.000	0.000
487	A	495	GLU	-1	-0.955	-0.949	22.370	0.112	0.112	0.000	0.000	0.000	0.000
488	A	496	GLN	0	-0.057	-0.032	22.156	0.021	0.021	0.000	0.000	0.000	0.000
489	A	497	PHE	0	-0.036	-0.015	25.466	0.001	0.001	0.000	0.000	0.000	0.000
490	A	498	PRO	0	0.042	0.026	29.496	-0.009	-0.009	0.000	0.000	0.000	0.000
491	A	499	PRO	0	0.035	0.021	32.424	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	500	LEU	0	-0.028	0.016	35.418	0.003	0.003	0.000	0.000	0.000	0.000
493	A	501	GLU	-1	-0.859	-0.928	38.348	0.049	0.049	0.000	0.000	0.000	0.000
494	A	502	THR	0	-0.046	-0.026	40.916	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	503	ASP	-1	-0.772	-0.866	41.183	0.052	0.052	0.000	0.000	0.000	0.000
496	A	504	ARG	1	0.785	0.845	33.692	-0.081	-0.081	0.000	0.000	0.000	0.000
497	A	505	PRO	0	-0.011	-0.013	38.065	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	506	LEU	0	0.076	0.036	35.478	0.004	0.004	0.000	0.000	0.000	0.000
499	A	507	GLY	0	-0.009	0.001	34.416	0.004	0.004	0.000	0.000	0.000	0.000
500	A	508	GLN	0	0.026	-0.002	31.723	0.000	0.000	0.000	0.000	0.000	0.000
501	A	509	GLU	-1	-0.778	-0.855	30.173	0.104	0.104	0.000	0.000	0.000	0.000
502	A	510	ILE	0	-0.012	-0.006	29.652	0.005	0.005	0.000	0.000	0.000	0.000
503	A	511	ALA	0	0.021	0.011	29.782	0.003	0.003	0.000	0.000	0.000	0.000
504	A	512	ALA	0	0.006	0.005	26.154	0.009	0.009	0.000	0.000	0.000	0.000
505	A	513	LEU	0	-0.012	-0.004	25.030	0.012	0.012	0.000	0.000	0.000	0.000
506	A	514	ALA	0	0.024	0.007	25.309	0.002	0.002	0.000	0.000	0.000	0.000
507	A	515	THR	0	-0.027	-0.016	21.846	0.000	0.000	0.000	0.000	0.000	0.000
508	A	516	HIS	0	-0.016	0.005	18.938	0.026	0.026	0.000	0.000	0.000	0.000
509	A	517	LEU	0	-0.037	-0.030	21.015	0.000	0.000	0.000	0.000	0.000	0.000
510	A	518	LEU	0	0.001	-0.001	22.740	-0.011	-0.011	0.000	0.000	0.000	0.000
511	A	519	GLN	0	-0.062	-0.028	17.287	0.008	0.008	0.000	0.000	0.000	0.000
512	A	520	GLN	0	0.010	0.019	16.089	-0.008	-0.008	0.000	0.000	0.000	0.000
513	A	521	SER	0	0.030	0.012	18.617	-0.022	-0.022	0.000	0.000	0.000	0.000
514	A	522	PRO	0	-0.018	0.005	20.071	0.005	0.005	0.000	0.000	0.000	0.000
515	A	523	VAL	0	0.027	0.025	17.767	-0.006	-0.006	0.000	0.000	0.000	0.000

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