FMO DATABASE

FMODB ID: 4JV5N

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

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9084127.626875
FMO2-HF: Nuclear repulsion	8894236.887652
FMO2-HF: Total energy	-189890.739224
FMO2-MP2: Total energy	-190447.319718

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(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.
-1.906	-0.124	-0.01	-0.739	-1.033	0.003

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 : -0.019 / q_NPA : -0.012

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	0.057	0.035	3.823	-3.172	-1.390	-0.010	-0.739	-1.033	0.003
4	A	10	ALA	0	-0.015	-0.005	5.937	0.313	0.313	0.000	0.000	0.000	0.000
5	A	11	VAL	0	0.005	0.010	8.554	-0.026	-0.026	0.000	0.000	0.000	0.000
6	A	12	GLU	-1	-0.941	-0.986	12.192	-0.222	-0.222	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.008	0.001	14.314	0.016	0.016	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.770	-0.902	17.841	-0.095	-0.095	0.000	0.000	0.000	0.000
9	A	15	ARG	1	0.910	0.937	20.779	0.067	0.067	0.000	0.000	0.000	0.000
10	A	16	HIS	0	0.014	0.009	22.343	0.003	0.003	0.000	0.000	0.000	0.000
11	A	17	ILE	0	-0.008	0.015	17.024	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.820	-0.897	17.855	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	19	LEU	0	0.051	-0.007	19.286	0.011	0.011	0.000	0.000	0.000	0.000
14	A	20	ASP	-1	-0.852	-0.917	15.971	0.084	0.084	0.000	0.000	0.000	0.000
15	A	21	GLN	0	-0.024	-0.023	14.336	0.047	0.047	0.000	0.000	0.000	0.000
16	A	22	ALA	0	0.015	0.002	15.327	0.025	0.025	0.000	0.000	0.000	0.000
17	A	23	HIS	0	0.054	0.018	16.248	0.016	0.016	0.000	0.000	0.000	0.000
18	A	24	ALA	0	-0.019	0.015	11.810	0.054	0.054	0.000	0.000	0.000	0.000
19	A	25	VAL	0	0.002	0.006	12.963	0.083	0.083	0.000	0.000	0.000	0.000
20	A	26	ALA	0	0.010	0.010	14.274	0.041	0.041	0.000	0.000	0.000	0.000
21	A	27	SER	0	-0.060	-0.042	14.597	0.037	0.037	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.020	0.013	12.674	0.054	0.054	0.000	0.000	0.000	0.000
23	A	29	GLY	0	-0.033	-0.019	9.727	0.211	0.211	0.000	0.000	0.000	0.000
24	A	30	ALA	0	-0.044	-0.031	8.425	0.173	0.173	0.000	0.000	0.000	0.000
25	A	31	ARG	1	0.932	0.966	6.859	0.081	0.081	0.000	0.000	0.000	0.000
26	A	32	ILE	0	0.018	0.010	10.193	-0.063	-0.063	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.017	-0.004	12.252	0.010	0.010	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.006	0.010	14.346	0.001	0.001	0.000	0.000	0.000	0.000
29	A	35	ALA	0	0.059	0.027	17.454	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	36	PRO	0	0.006	-0.008	17.736	0.022	0.022	0.000	0.000	0.000	0.000
31	A	37	PRO	0	0.059	0.027	20.577	0.014	0.014	0.000	0.000	0.000	0.000
32	A	38	ALA	0	0.037	0.027	21.209	0.012	0.012	0.000	0.000	0.000	0.000
33	A	39	ARG	1	0.921	0.964	21.134	0.104	0.104	0.000	0.000	0.000	0.000
34	A	40	ASP	-1	-0.893	-0.952	23.480	-0.067	-0.067	0.000	0.000	0.000	0.000
35	A	41	ARG	1	0.751	0.882	23.763	0.067	0.067	0.000	0.000	0.000	0.000
36	A	42	CYS	0	-0.025	-0.011	25.351	0.008	0.008	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.959	0.993	24.611	0.058	0.058	0.000	0.000	0.000	0.000
38	A	44	ALA	0	-0.006	0.000	29.295	0.004	0.004	0.000	0.000	0.000	0.000
39	A	45	SER	0	-0.023	-0.014	31.088	0.005	0.005	0.000	0.000	0.000	0.000
40	A	46	GLU	-1	-0.855	-0.918	29.947	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.013	-0.013	32.800	0.003	0.003	0.000	0.000	0.000	0.000
42	A	48	ARG	1	0.907	0.957	33.386	0.027	0.027	0.000	0.000	0.000	0.000
43	A	49	LEU	0	0.027	0.032	35.039	0.002	0.002	0.000	0.000	0.000	0.000
44	A	50	GLY	0	0.018	0.000	37.167	0.002	0.002	0.000	0.000	0.000	0.000
45	A	51	ALA	0	-0.056	-0.038	38.874	0.001	0.001	0.000	0.000	0.000	0.000
46	A	52	VAL	0	0.053	0.029	40.842	0.001	0.001	0.000	0.000	0.000	0.000
47	A	53	ILE	0	-0.037	-0.019	39.093	0.002	0.002	0.000	0.000	0.000	0.000
48	A	54	ARG	1	0.896	0.956	39.985	0.012	0.012	0.000	0.000	0.000	0.000
49	A	55	GLU	-1	-0.912	-0.953	44.846	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	56	ALA	0	-0.036	0.000	46.556	0.000	0.000	0.000	0.000	0.000	0.000
51	A	57	ARG	1	0.853	0.921	45.128	0.008	0.008	0.000	0.000	0.000	0.000
52	A	58	HIS	0	-0.001	-0.003	46.694	0.001	0.001	0.000	0.000	0.000	0.000
53	A	59	VAL	0	0.016	-0.004	41.695	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	60	TYR	0	0.053	0.022	41.350	0.001	0.001	0.000	0.000	0.000	0.000
55	A	61	GLY	0	0.005	-0.011	41.379	0.000	0.000	0.000	0.000	0.000	0.000
56	A	62	LEU	0	-0.073	-0.031	39.174	0.001	0.001	0.000	0.000	0.000	0.000
57	A	63	THR	0	0.061	0.029	43.026	0.000	0.000	0.000	0.000	0.000	0.000
58	A	64	THR	0	-0.031	-0.004	45.927	0.000	0.000	0.000	0.000	0.000	0.000
59	A	65	GLY	0	0.019	0.026	45.893	0.001	0.001	0.000	0.000	0.000	0.000
60	A	66	PHE	0	0.030	0.000	41.252	0.000	0.000	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.056	0.026	45.233	0.000	0.000	0.000	0.000	0.000	0.000
62	A	68	PRO	0	0.034	0.000	46.854	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.063	-0.027	48.784	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	70	ALA	0	0.003	0.014	47.753	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	71	ASN	0	0.036	0.018	49.361	0.000	0.000	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.860	0.932	51.613	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	73	LEU	0	0.019	0.007	50.680	0.000	0.000	0.000	0.000	0.000	0.000
68	A	74	ILE	0	-0.058	-0.036	47.372	0.001	0.001	0.000	0.000	0.000	0.000
69	A	75	SER	0	-0.020	-0.033	49.208	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	76	GLY	0	0.078	0.021	46.476	0.001	0.001	0.000	0.000	0.000	0.000
71	A	77	GLU	-1	-0.878	-0.913	45.747	0.005	0.005	0.000	0.000	0.000	0.000
72	A	78	ASN	0	-0.031	-0.016	46.859	0.002	0.002	0.000	0.000	0.000	0.000
73	A	79	VAL	0	0.029	0.018	41.151	0.002	0.002	0.000	0.000	0.000	0.000
74	A	80	ARG	1	0.919	0.962	38.939	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	81	THR	0	0.040	0.012	40.947	0.002	0.002	0.000	0.000	0.000	0.000
76	A	82	LEU	0	-0.037	0.001	43.181	0.002	0.002	0.000	0.000	0.000	0.000
77	A	83	GLN	0	0.009	-0.023	37.597	0.002	0.002	0.000	0.000	0.000	0.000
78	A	84	ALA	0	0.005	0.018	38.568	0.002	0.002	0.000	0.000	0.000	0.000
79	A	85	ASN	0	0.024	-0.018	39.650	0.004	0.004	0.000	0.000	0.000	0.000
80	A	86	LEU	0	-0.040	0.006	38.089	0.001	0.001	0.000	0.000	0.000	0.000
81	A	87	VAL	0	0.019	0.000	34.922	0.002	0.002	0.000	0.000	0.000	0.000
82	A	88	HIS	0	-0.012	-0.008	37.612	0.004	0.004	0.000	0.000	0.000	0.000
83	A	89	HIS	0	-0.039	-0.011	40.119	0.003	0.003	0.000	0.000	0.000	0.000
84	A	90	LEU	0	0.013	0.013	37.573	0.001	0.001	0.000	0.000	0.000	0.000
85	A	91	ALA	0	-0.024	0.008	36.927	0.003	0.003	0.000	0.000	0.000	0.000
86	A	92	SER	0	-0.032	-0.022	38.060	0.001	0.001	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.024	-0.001	36.879	0.000	0.000	0.000	0.000	0.000	0.000
88	A	94	VAL	0	-0.019	-0.006	37.939	0.001	0.001	0.000	0.000	0.000	0.000
89	A	95	GLY	0	-0.028	-0.026	36.999	0.001	0.001	0.000	0.000	0.000	0.000
90	A	96	PRO	0	0.008	0.011	32.638	0.001	0.001	0.000	0.000	0.000	0.000
91	A	97	VAL	0	0.036	0.018	28.550	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	98	LEU	0	-0.030	-0.008	27.288	0.002	0.002	0.000	0.000	0.000	0.000
93	A	99	ASP	-1	-0.792	-0.875	23.872	0.157	0.157	0.000	0.000	0.000	0.000
94	A	100	TRP	0	0.036	-0.002	14.834	0.000	0.000	0.000	0.000	0.000	0.000
95	A	101	THR	0	0.049	0.012	18.762	0.008	0.008	0.000	0.000	0.000	0.000
96	A	102	THR	0	-0.010	-0.020	20.535	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	103	ALA	0	-0.028	-0.011	23.753	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	104	ARG	1	0.790	0.875	14.552	-0.279	-0.279	0.000	0.000	0.000	0.000
99	A	105	ALA	0	0.011	0.016	20.905	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	106	MET	0	-0.059	-0.012	21.890	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	107	VAL	0	-0.006	-0.012	21.360	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.013	0.004	18.185	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	109	ALA	0	0.019	0.011	21.348	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	110	ARG	1	0.749	0.862	24.598	-0.032	-0.032	0.000	0.000	0.000	0.000
105	A	111	LEU	0	0.012	0.003	19.307	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	112	VAL	0	0.018	0.007	21.363	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	113	SER	0	0.006	0.020	23.674	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	114	ILE	0	0.000	-0.010	25.834	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	115	ALA	0	-0.009	-0.003	22.862	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	116	GLN	0	-0.092	-0.056	24.827	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	117	GLY	0	-0.061	-0.025	27.654	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	118	ALA	0	0.006	-0.006	29.484	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	119	SER	0	0.006	-0.016	30.435	0.001	0.001	0.000	0.000	0.000	0.000
114	A	120	GLY	0	-0.027	-0.009	32.271	0.003	0.003	0.000	0.000	0.000	0.000
115	A	121	ALA	0	-0.036	-0.021	28.313	0.001	0.001	0.000	0.000	0.000	0.000
116	A	122	SER	0	0.010	0.010	29.353	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	123	GLU	-1	-0.886	-0.963	25.176	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	124	GLY	0	-0.023	-0.005	24.500	0.002	0.002	0.000	0.000	0.000	0.000
119	A	125	THR	0	-0.009	-0.036	24.845	0.008	0.008	0.000	0.000	0.000	0.000
120	A	126	ILE	0	0.022	0.005	21.749	0.008	0.008	0.000	0.000	0.000	0.000
121	A	127	ALA	0	-0.013	-0.008	20.601	0.005	0.005	0.000	0.000	0.000	0.000
122	A	128	ARG	1	0.862	0.949	20.232	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.004	0.004	21.279	0.016	0.016	0.000	0.000	0.000	0.000
124	A	130	ILE	0	-0.006	-0.005	15.930	0.015	0.015	0.000	0.000	0.000	0.000
125	A	131	ASP	-1	-0.877	-0.946	16.297	0.062	0.062	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.031	0.001	16.567	0.029	0.029	0.000	0.000	0.000	0.000
127	A	133	LEU	0	0.018	0.019	15.893	0.037	0.037	0.000	0.000	0.000	0.000
128	A	134	ASN	0	-0.054	-0.004	12.112	0.055	0.055	0.000	0.000	0.000	0.000
129	A	135	SER	0	-0.043	-0.023	12.243	0.056	0.056	0.000	0.000	0.000	0.000
130	A	136	GLU	-1	-0.904	-0.973	11.823	0.666	0.666	0.000	0.000	0.000	0.000
131	A	137	LEU	0	-0.043	-0.012	15.333	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	138	ALA	0	0.029	0.025	18.784	0.001	0.001	0.000	0.000	0.000	0.000
133	A	139	PRO	0	-0.005	0.014	21.503	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	140	ALA	0	0.035	0.016	25.026	0.004	0.004	0.000	0.000	0.000	0.000
135	A	141	VAL	0	-0.013	-0.017	27.803	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	142	PRO	0	-0.013	0.012	30.214	0.005	0.005	0.000	0.000	0.000	0.000
137	A	143	SER	0	-0.031	-0.038	32.198	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	144	ARG	1	0.894	0.943	33.465	-0.062	-0.062	0.000	0.000	0.000	0.000
139	A	145	GLY	0	0.071	0.021	37.100	0.001	0.001	0.000	0.000	0.000	0.000
140	A	146	THR	0	-0.015	0.012	35.156	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	147	VAL	0	0.047	0.021	38.410	0.002	0.002	0.000	0.000	0.000	0.000
142	A	148	GLY	0	-0.038	-0.032	36.849	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	149	MDO	0	0.127	0.091	36.287	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.960	-0.948	32.471	0.037	0.037	0.000	0.000	0.000	0.000
145	A	153	LEU	0	0.059	-0.008	33.682	0.003	0.003	0.000	0.000	0.000	0.000
146	A	154	THR	0	0.035	0.036	35.218	0.001	0.001	0.000	0.000	0.000	0.000
147	A	155	PRO	0	0.001	-0.005	31.135	0.002	0.002	0.000	0.000	0.000	0.000
148	A	156	LEU	0	0.049	0.018	28.852	0.005	0.005	0.000	0.000	0.000	0.000
149	A	157	ALA	0	0.009	0.019	31.243	0.000	0.000	0.000	0.000	0.000	0.000
150	A	158	HIS	0	0.026	0.002	32.013	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	159	MET	0	0.024	0.030	26.270	0.006	0.006	0.000	0.000	0.000	0.000
152	A	160	VAL	0	-0.004	0.002	28.320	0.002	0.002	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.009	-0.005	30.175	0.000	0.000	0.000	0.000	0.000	0.000
154	A	162	CYS	0	-0.052	-0.011	27.084	0.001	0.001	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.012	0.008	23.627	0.003	0.003	0.000	0.000	0.000	0.000
156	A	164	GLN	0	-0.037	-0.012	26.804	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	165	GLY	0	-0.006	0.003	28.639	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	166	ARG	1	0.801	0.899	29.468	-0.043	-0.043	0.000	0.000	0.000	0.000
159	A	167	GLY	0	0.006	-0.003	30.532	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.809	-0.907	28.933	0.091	0.091	0.000	0.000	0.000	0.000
161	A	169	PHE	0	-0.021	-0.016	22.879	0.000	0.000	0.000	0.000	0.000	0.000
162	A	170	LEU	0	-0.037	-0.023	23.475	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	171	ASP	-1	-0.787	-0.885	19.685	0.231	0.231	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.906	0.937	10.712	-0.701	-0.701	0.000	0.000	0.000	0.000
165	A	173	ASP	-1	-0.910	-0.936	18.727	0.276	0.276	0.000	0.000	0.000	0.000
166	A	174	GLY	0	-0.064	-0.023	21.581	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	175	THR	0	-0.075	-0.050	23.116	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	176	ARG	1	0.843	0.904	24.751	-0.092	-0.092	0.000	0.000	0.000	0.000
169	A	177	LEU	0	-0.048	-0.013	22.384	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	178	ASP	-1	-0.789	-0.885	27.044	0.086	0.086	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.041	0.008	27.664	0.006	0.006	0.000	0.000	0.000	0.000
172	A	180	ALA	0	-0.007	-0.012	27.180	0.003	0.003	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.726	-0.864	24.167	0.134	0.134	0.000	0.000	0.000	0.000
174	A	182	GLY	0	-0.013	-0.002	23.300	0.013	0.013	0.000	0.000	0.000	0.000
175	A	183	LEU	0	-0.008	-0.009	22.147	0.010	0.010	0.000	0.000	0.000	0.000
176	A	184	ARG	1	0.853	0.938	21.730	-0.127	-0.127	0.000	0.000	0.000	0.000
177	A	185	ARG	1	0.827	0.912	19.094	-0.174	-0.174	0.000	0.000	0.000	0.000
178	A	186	GLY	0	-0.007	-0.008	17.757	0.026	0.026	0.000	0.000	0.000	0.000
179	A	187	ARG	1	0.868	0.938	15.189	-0.156	-0.156	0.000	0.000	0.000	0.000
180	A	188	LEU	0	-0.010	0.005	18.435	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	189	GLN	0	0.007	0.000	21.191	0.000	0.000	0.000	0.000	0.000	0.000
182	A	190	PRO	0	-0.001	0.003	24.209	0.003	0.003	0.000	0.000	0.000	0.000
183	A	191	LEU	0	-0.018	-0.026	27.137	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	192	ASP	-1	-0.847	-0.901	28.198	0.017	0.017	0.000	0.000	0.000	0.000
185	A	193	LEU	0	0.021	-0.003	30.976	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	194	SER	0	-0.076	-0.049	33.278	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	195	HIS	0	0.013	-0.008	31.993	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	196	ARG	1	0.864	0.944	35.311	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	197	ASP	-1	-0.689	-0.827	30.993	0.009	0.009	0.000	0.000	0.000	0.000
190	A	198	ALA	0	0.034	0.020	32.799	0.002	0.002	0.000	0.000	0.000	0.000
191	A	199	LEU	0	-0.003	-0.004	33.732	0.003	0.003	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.027	0.043	30.584	0.000	0.000	0.000	0.000	0.000	0.000
193	A	201	LEU	0	-0.023	-0.014	27.318	0.002	0.002	0.000	0.000	0.000	0.000
194	A	202	VAL	0	-0.033	-0.011	30.536	0.005	0.005	0.000	0.000	0.000	0.000
195	A	203	ASN	0	-0.012	-0.053	32.672	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	204	GLY	0	0.024	0.026	32.277	0.003	0.003	0.000	0.000	0.000	0.000
197	A	205	THR	0	-0.026	-0.021	31.996	0.004	0.004	0.000	0.000	0.000	0.000
198	A	206	SER	0	0.042	0.019	27.491	0.002	0.002	0.000	0.000	0.000	0.000
199	A	207	ALA	0	0.026	0.008	27.698	0.007	0.007	0.000	0.000	0.000	0.000
200	A	208	MET	0	-0.065	-0.005	28.966	0.005	0.005	0.000	0.000	0.000	0.000
201	A	209	THR	0	0.029	0.020	26.254	0.002	0.002	0.000	0.000	0.000	0.000
202	A	210	GLY	0	0.013	0.003	24.758	0.003	0.003	0.000	0.000	0.000	0.000
203	A	211	ILE	0	-0.026	-0.031	25.044	0.010	0.010	0.000	0.000	0.000	0.000
204	A	212	ALA	0	0.017	0.007	27.101	0.006	0.006	0.000	0.000	0.000	0.000
205	A	213	LEU	0	0.002	0.007	20.969	0.001	0.001	0.000	0.000	0.000	0.000
206	A	214	VAL	0	0.007	-0.004	21.839	0.008	0.008	0.000	0.000	0.000	0.000
207	A	215	ASN	0	0.002	-0.011	23.616	0.012	0.012	0.000	0.000	0.000	0.000
208	A	216	ALA	0	0.024	0.013	24.238	0.000	0.000	0.000	0.000	0.000	0.000
209	A	217	HIS	0	-0.017	-0.001	17.618	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	218	ALA	0	0.019	0.014	22.160	0.003	0.003	0.000	0.000	0.000	0.000
211	A	219	CYS	0	-0.015	-0.015	24.075	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	220	ARG	1	0.909	0.976	17.578	-0.103	-0.103	0.000	0.000	0.000	0.000
213	A	221	HIS	0	0.029	0.044	18.290	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	222	LEU	0	0.015	0.016	23.357	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	223	GLY	0	0.037	0.018	26.867	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	224	ASN	0	-0.054	-0.046	22.514	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	225	TRP	0	0.005	-0.020	22.968	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	226	ALA	0	0.008	0.016	27.538	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	227	VAL	0	-0.017	-0.002	29.145	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	228	ALA	0	-0.040	-0.026	27.404	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	229	LEU	0	0.012	-0.001	29.541	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	230	THR	0	0.005	0.005	32.108	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	231	ALA	0	-0.021	-0.020	32.134	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	232	LEU	0	0.038	0.020	31.271	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	233	LEU	0	0.029	0.007	34.205	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	234	ALA	0	-0.021	-0.012	37.270	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	235	GLU	-1	-0.770	-0.840	33.772	0.032	0.032	0.000	0.000	0.000	0.000
228	A	236	CYS	0	-0.018	0.013	36.971	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	LEU	0	-0.042	-0.013	39.861	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	238	ARG	1	0.894	0.965	42.197	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	239	GLY	0	-0.004	-0.005	41.746	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.940	0.966	42.529	-0.016	-0.016	0.000	0.000	0.000	0.000
233	A	241	THR	0	0.004	-0.011	39.337	0.000	0.000	0.000	0.000	0.000	0.000
234	A	242	GLU	-1	-0.828	-0.916	41.394	0.009	0.009	0.000	0.000	0.000	0.000
235	A	243	ALA	0	-0.011	-0.002	42.958	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	244	TRP	0	-0.040	-0.035	36.388	0.000	0.000	0.000	0.000	0.000	0.000
237	A	245	ALA	0	0.031	0.019	38.840	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	246	ALA	0	-0.009	-0.018	38.191	0.001	0.001	0.000	0.000	0.000	0.000
239	A	247	ALA	0	0.087	0.042	39.719	0.000	0.000	0.000	0.000	0.000	0.000
240	A	248	LEU	0	0.008	0.004	42.687	0.000	0.000	0.000	0.000	0.000	0.000
241	A	249	SER	0	-0.071	-0.041	38.605	0.001	0.001	0.000	0.000	0.000	0.000
242	A	250	ASP	-1	-0.921	-0.962	40.236	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	251	LEU	0	-0.034	-0.006	42.160	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	252	ARG	1	0.832	0.926	42.793	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	253	PRO	0	0.025	0.016	40.274	0.002	0.002	0.000	0.000	0.000	0.000
246	A	254	HIS	0	-0.013	0.009	38.548	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	255	PRO	0	0.015	-0.012	33.804	0.001	0.001	0.000	0.000	0.000	0.000
248	A	256	GLY	0	0.080	0.047	33.067	0.000	0.000	0.000	0.000	0.000	0.000
249	A	257	GLN	0	0.062	0.021	34.107	0.003	0.003	0.000	0.000	0.000	0.000
250	A	258	LYS	1	0.957	0.979	34.742	0.005	0.005	0.000	0.000	0.000	0.000
251	A	259	ASP	-1	-0.864	-0.926	29.342	0.019	0.019	0.000	0.000	0.000	0.000
252	A	260	ALA	0	0.017	0.008	31.807	0.002	0.002	0.000	0.000	0.000	0.000
253	A	261	ALA	0	-0.001	-0.004	33.310	0.002	0.002	0.000	0.000	0.000	0.000
254	A	262	ALA	0	-0.031	-0.019	31.976	0.000	0.000	0.000	0.000	0.000	0.000
255	A	263	ARG	1	0.869	0.922	26.784	-0.039	-0.039	0.000	0.000	0.000	0.000
256	A	264	LEU	0	-0.016	-0.002	30.655	0.003	0.003	0.000	0.000	0.000	0.000
257	A	265	ARG	1	0.879	0.931	33.283	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	266	ALA	0	0.007	0.011	29.094	0.000	0.000	0.000	0.000	0.000	0.000
259	A	267	ARG	1	0.860	0.941	24.994	-0.054	-0.054	0.000	0.000	0.000	0.000
260	A	268	VAL	0	0.024	0.013	30.580	0.002	0.002	0.000	0.000	0.000	0.000
261	A	269	ASP	-1	-0.913	-0.941	31.570	0.007	0.007	0.000	0.000	0.000	0.000
262	A	270	GLY	0	0.032	-0.001	32.585	0.002	0.002	0.000	0.000	0.000	0.000
263	A	271	SER	0	-0.094	-0.057	34.696	0.000	0.000	0.000	0.000	0.000	0.000
264	A	272	ALA	0	-0.014	-0.012	36.463	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	273	ARG	1	0.867	0.935	38.626	-0.027	-0.027	0.000	0.000	0.000	0.000
266	A	274	VAL	0	-0.025	0.003	38.171	0.001	0.001	0.000	0.000	0.000	0.000
267	A	275	VAL	0	-0.004	-0.003	41.099	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	276	ARG	1	0.845	0.891	36.799	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	277	HIS	0	-0.008	0.009	43.939	0.000	0.000	0.000	0.000	0.000	0.000
270	A	278	VAL	0	0.016	0.025	46.954	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	ILE	0	-0.019	-0.029	48.972	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	280	ALA	0	-0.028	-0.016	52.079	0.000	0.000	0.000	0.000	0.000	0.000
273	A	281	GLU	-1	-0.928	-0.952	50.949	0.002	0.002	0.000	0.000	0.000	0.000
274	A	282	ARG	1	0.773	0.902	54.116	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	283	ARG	1	0.927	0.959	56.470	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	284	LEU	0	-0.022	-0.009	59.211	0.000	0.000	0.000	0.000	0.000	0.000
277	A	285	ASP	-1	-0.853	-0.925	62.360	0.005	0.005	0.000	0.000	0.000	0.000
278	A	286	ALA	0	-0.036	-0.038	65.818	0.000	0.000	0.000	0.000	0.000	0.000
279	A	287	GLY	0	-0.055	-0.027	67.572	0.000	0.000	0.000	0.000	0.000	0.000
280	A	288	ASP	-1	-0.823	-0.904	62.350	0.008	0.008	0.000	0.000	0.000	0.000
281	A	289	ILE	0	-0.097	-0.037	63.605	0.001	0.001	0.000	0.000	0.000	0.000
282	A	290	GLY	0	0.039	0.008	64.391	0.000	0.000	0.000	0.000	0.000	0.000
283	A	291	THR	0	-0.077	-0.032	61.031	0.000	0.000	0.000	0.000	0.000	0.000
284	A	292	GLU	-1	-0.860	-0.921	57.376	0.011	0.011	0.000	0.000	0.000	0.000
285	A	293	PRO	0	-0.016	-0.019	55.398	0.001	0.001	0.000	0.000	0.000	0.000
286	A	294	GLU	-1	-0.905	-0.956	50.575	0.020	0.020	0.000	0.000	0.000	0.000
287	A	295	ALA	0	0.024	0.027	52.641	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	296	GLY	0	0.039	0.010	51.972	0.000	0.000	0.000	0.000	0.000	0.000
289	A	297	GLN	0	-0.027	-0.041	48.909	0.000	0.000	0.000	0.000	0.000	0.000
290	A	298	ASP	-1	-0.809	-0.879	44.371	0.022	0.022	0.000	0.000	0.000	0.000
291	A	299	ALA	0	0.021	0.001	46.165	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	300	TYR	0	0.059	-0.005	45.178	0.000	0.000	0.000	0.000	0.000	0.000
293	A	301	SER	0	-0.009	0.013	41.385	0.000	0.000	0.000	0.000	0.000	0.000
294	A	302	LEU	0	0.025	0.018	39.283	0.002	0.002	0.000	0.000	0.000	0.000
295	A	303	ARG	1	0.927	0.964	40.979	-0.017	-0.017	0.000	0.000	0.000	0.000
296	A	304	CYS	0	-0.045	-0.026	42.809	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	305	ALA	0	0.053	0.042	37.283	0.001	0.001	0.000	0.000	0.000	0.000
298	A	306	PRO	0	0.016	0.005	37.065	0.001	0.001	0.000	0.000	0.000	0.000
299	A	307	GLN	0	0.019	0.001	37.748	0.001	0.001	0.000	0.000	0.000	0.000
300	A	308	VAL	0	-0.012	0.009	38.409	0.000	0.000	0.000	0.000	0.000	0.000
301	A	309	LEU	0	0.014	-0.003	33.385	0.001	0.001	0.000	0.000	0.000	0.000
302	A	310	GLY	0	0.024	0.014	34.582	0.001	0.001	0.000	0.000	0.000	0.000
303	A	311	ALA	0	-0.007	0.005	35.636	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	312	GLY	0	0.019	0.009	34.924	0.000	0.000	0.000	0.000	0.000	0.000
305	A	313	PHE	0	-0.028	-0.024	30.396	0.002	0.002	0.000	0.000	0.000	0.000
306	A	314	ASP	-1	-0.806	-0.907	31.770	0.013	0.013	0.000	0.000	0.000	0.000
307	A	315	THR	0	-0.093	-0.035	34.193	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	316	LEU	0	0.006	-0.001	26.940	0.000	0.000	0.000	0.000	0.000	0.000
309	A	317	ALA	0	0.025	0.019	29.477	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	318	TRP	0	-0.062	-0.038	30.562	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	319	HIS	0	-0.014	-0.022	28.003	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	320	ASP	-1	-0.798	-0.912	26.121	0.044	0.044	0.000	0.000	0.000	0.000
313	A	321	ARG	1	0.887	0.959	27.746	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	322	VAL	0	-0.013	-0.002	29.900	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	323	LEU	0	0.019	0.019	26.155	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	324	THR	0	-0.026	-0.019	24.859	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	325	ILE	0	-0.042	-0.016	26.726	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	326	GLU	-1	-0.835	-0.908	29.604	0.016	0.016	0.000	0.000	0.000	0.000
319	A	327	LEU	0	-0.058	-0.030	21.940	0.002	0.002	0.000	0.000	0.000	0.000
320	A	328	ASN	0	-0.067	-0.043	23.589	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	329	ALA	0	0.008	0.028	26.479	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	330	VAL	0	-0.015	-0.007	29.254	0.002	0.002	0.000	0.000	0.000	0.000
323	A	331	THR	0	-0.027	-0.014	31.432	0.001	0.001	0.000	0.000	0.000	0.000
324	A	332	ASP	-1	-0.752	-0.862	32.044	0.012	0.012	0.000	0.000	0.000	0.000
325	A	333	ASN	0	0.018	0.041	34.895	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	334	PRO	0	-0.016	-0.011	38.512	0.003	0.003	0.000	0.000	0.000	0.000
327	A	335	VAL	0	0.019	0.009	35.333	0.000	0.000	0.000	0.000	0.000	0.000
328	A	336	PHE	0	0.015	-0.009	35.459	0.000	0.000	0.000	0.000	0.000	0.000
329	A	337	PRO	0	-0.003	0.003	35.912	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	338	PRO	0	0.010	-0.001	33.000	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	339	ASP	-1	-0.877	-0.931	35.332	-0.022	-0.022	0.000	0.000	0.000	0.000
332	A	340	GLY	0	-0.050	-0.018	38.116	0.000	0.000	0.000	0.000	0.000	0.000
333	A	341	SER	0	-0.060	-0.031	40.417	0.002	0.002	0.000	0.000	0.000	0.000
334	A	342	VAL	0	-0.004	-0.006	42.471	0.001	0.001	0.000	0.000	0.000	0.000
335	A	343	PRO	0	-0.026	-0.021	42.033	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	344	ALA	0	0.023	-0.007	40.890	0.000	0.000	0.000	0.000	0.000	0.000
337	A	345	LEU	0	-0.038	0.005	40.143	0.000	0.000	0.000	0.000	0.000	0.000
338	A	346	HIS	0	0.021	0.006	41.407	0.002	0.002	0.000	0.000	0.000	0.000
339	A	347	GLY	0	0.007	-0.016	42.304	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	348	GLY	0	0.030	0.003	41.571	0.001	0.001	0.000	0.000	0.000	0.000
341	A	349	ASN	0	-0.002	-0.001	36.379	0.002	0.002	0.000	0.000	0.000	0.000
342	A	350	PHE	0	0.061	0.035	36.176	0.000	0.000	0.000	0.000	0.000	0.000
343	A	351	MET	0	-0.063	-0.013	37.262	0.004	0.004	0.000	0.000	0.000	0.000
344	A	352	GLY	0	0.071	0.025	36.362	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	353	GLN	0	0.017	-0.024	37.029	0.004	0.004	0.000	0.000	0.000	0.000
346	A	354	HIS	0	0.034	0.023	34.978	0.002	0.002	0.000	0.000	0.000	0.000
347	A	355	VAL	0	0.053	0.029	31.624	0.001	0.001	0.000	0.000	0.000	0.000
348	A	356	ALA	0	0.019	0.012	34.170	0.004	0.004	0.000	0.000	0.000	0.000
349	A	357	LEU	0	0.029	0.011	37.286	0.001	0.001	0.000	0.000	0.000	0.000
350	A	358	THR	0	-0.046	-0.023	33.496	0.002	0.002	0.000	0.000	0.000	0.000
351	A	359	SER	0	0.009	0.004	33.152	0.004	0.004	0.000	0.000	0.000	0.000
352	A	360	ASP	-1	-0.739	-0.855	34.520	0.038	0.038	0.000	0.000	0.000	0.000
353	A	361	ALA	0	-0.040	-0.017	36.801	0.000	0.000	0.000	0.000	0.000	0.000
354	A	362	LEU	0	0.026	0.000	29.993	0.000	0.000	0.000	0.000	0.000	0.000
355	A	363	ALA	0	0.042	0.017	34.630	0.003	0.003	0.000	0.000	0.000	0.000
356	A	364	THR	0	-0.041	-0.013	36.156	0.001	0.001	0.000	0.000	0.000	0.000
357	A	365	ALA	0	-0.007	-0.004	35.214	0.000	0.000	0.000	0.000	0.000	0.000
358	A	366	VAL	0	0.035	0.011	32.190	0.000	0.000	0.000	0.000	0.000	0.000
359	A	367	THR	0	-0.011	-0.011	34.962	0.002	0.002	0.000	0.000	0.000	0.000
360	A	368	VAL	0	-0.042	-0.019	38.222	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	369	LEU	0	-0.038	-0.027	33.025	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	370	ALA	0	0.028	0.026	35.537	0.001	0.001	0.000	0.000	0.000	0.000
363	A	371	GLY	0	0.006	-0.002	36.532	0.000	0.000	0.000	0.000	0.000	0.000
364	A	372	LEU	0	-0.062	-0.020	36.612	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	373	ALA	0	0.038	0.015	35.061	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	374	GLU	-1	-0.729	-0.829	37.074	0.041	0.041	0.000	0.000	0.000	0.000
367	A	375	ARG	1	0.812	0.862	39.731	-0.038	-0.038	0.000	0.000	0.000	0.000
368	A	376	GLN	0	-0.073	-0.045	36.658	0.001	0.001	0.000	0.000	0.000	0.000
369	A	377	ILE	0	0.017	0.018	36.519	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	378	ALA	0	-0.028	-0.003	40.156	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	379	ARG	1	0.922	0.972	43.382	-0.030	-0.030	0.000	0.000	0.000	0.000
372	A	380	LEU	0	-0.009	-0.011	38.416	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	381	THR	0	-0.007	-0.025	41.497	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	382	ASP	-1	-0.809	-0.887	44.040	0.029	0.029	0.000	0.000	0.000	0.000
375	A	383	GLU	-1	-0.903	-0.960	47.646	0.027	0.027	0.000	0.000	0.000	0.000
376	A	384	ARG	1	0.911	0.961	49.607	-0.026	-0.026	0.000	0.000	0.000	0.000
377	A	385	LEU	0	-0.091	-0.053	47.959	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	386	ASN	0	-0.055	-0.016	44.793	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	387	ARG	1	0.916	0.943	46.131	-0.022	-0.022	0.000	0.000	0.000	0.000
380	A	388	GLY	0	0.038	0.012	47.869	0.000	0.000	0.000	0.000	0.000	0.000
381	A	389	LEU	0	-0.047	0.007	42.240	0.000	0.000	0.000	0.000	0.000	0.000
382	A	390	PRO	0	0.055	0.026	44.465	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	391	PRO	0	0.043	0.043	45.944	0.002	0.002	0.000	0.000	0.000	0.000
384	A	392	PHE	0	0.024	-0.023	44.197	0.001	0.001	0.000	0.000	0.000	0.000
385	A	393	LEU	0	-0.062	-0.024	39.428	0.003	0.003	0.000	0.000	0.000	0.000
386	A	394	HIS	0	0.011	0.017	41.912	0.002	0.002	0.000	0.000	0.000	0.000
387	A	395	ARG	1	0.930	0.984	38.738	-0.048	-0.048	0.000	0.000	0.000	0.000
388	A	396	GLY	0	0.061	0.035	44.291	0.001	0.001	0.000	0.000	0.000	0.000
389	A	397	PRO	0	-0.029	-0.038	47.024	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	398	ALA	0	0.100	0.044	49.961	0.001	0.001	0.000	0.000	0.000	0.000
391	A	399	GLY	0	-0.025	0.003	50.709	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	400	LEU	0	-0.057	-0.041	50.913	0.001	0.001	0.000	0.000	0.000	0.000
393	A	401	ASN	0	0.001	0.014	46.003	0.004	0.004	0.000	0.000	0.000	0.000
394	A	402	SER	0	-0.045	-0.048	46.363	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	403	GLY	0	-0.015	-0.020	42.592	0.000	0.000	0.000	0.000	0.000	0.000
396	A	404	PHE	0	-0.014	-0.020	36.192	0.002	0.002	0.000	0.000	0.000	0.000
397	A	405	MET	0	-0.013	0.008	41.381	0.000	0.000	0.000	0.000	0.000	0.000
398	A	406	GLY	0	0.019	0.008	43.333	0.000	0.000	0.000	0.000	0.000	0.000
399	A	407	ALA	0	0.022	-0.001	38.070	0.001	0.001	0.000	0.000	0.000	0.000
400	A	408	GLN	0	0.022	0.008	39.794	0.001	0.001	0.000	0.000	0.000	0.000
401	A	409	VAL	0	0.023	0.017	41.795	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	410	THR	0	-0.020	-0.009	38.195	0.000	0.000	0.000	0.000	0.000	0.000
403	A	411	ALA	0	0.032	0.013	38.468	0.001	0.001	0.000	0.000	0.000	0.000
404	A	412	THR	0	-0.044	-0.035	39.400	0.000	0.000	0.000	0.000	0.000	0.000
405	A	413	ALA	0	-0.033	-0.015	42.030	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	414	LEU	0	0.030	0.020	35.695	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	415	LEU	0	0.007	0.003	39.449	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	416	ALA	0	-0.052	-0.036	40.460	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	417	GLU	-1	-0.930	-0.958	40.059	0.057	0.057	0.000	0.000	0.000	0.000
410	A	418	MET	0	-0.094	-0.031	35.745	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	419	ARG	1	0.906	0.936	40.052	-0.038	-0.038	0.000	0.000	0.000	0.000
412	A	420	ALA	0	-0.010	0.023	43.232	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	421	THR	0	0.003	0.020	40.265	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	422	GLY	0	0.016	0.014	42.102	0.000	0.000	0.000	0.000	0.000	0.000
415	A	423	PRO	0	-0.048	-0.036	41.115	0.002	0.002	0.000	0.000	0.000	0.000
416	A	424	ALA	0	-0.005	-0.006	39.804	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	425	SER	0	0.006	-0.035	40.371	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	426	ILE	0	-0.078	-0.027	42.621	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	427	HIS	0	-0.023	-0.001	44.778	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	428	SER	0	0.029	0.029	46.059	0.001	0.001	0.000	0.000	0.000	0.000
421	A	429	ILE	0	-0.023	-0.011	46.998	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	430	SER	0	-0.001	0.018	48.273	0.000	0.000	0.000	0.000	0.000	0.000
423	A	431	THR	0	0.043	0.006	45.989	0.000	0.000	0.000	0.000	0.000	0.000
424	A	432	ASN	0	-0.021	-0.012	46.935	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	433	ALA	0	0.016	-0.009	48.999	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	434	ALA	0	0.013	0.004	51.957	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	435	ASN	0	-0.030	0.003	47.273	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	436	GLN	0	-0.042	-0.022	42.583	0.001	0.001	0.000	0.000	0.000	0.000
429	A	437	ASP	-1	-0.905	-0.960	47.593	0.015	0.015	0.000	0.000	0.000	0.000
430	A	438	VAL	0	0.003	0.011	46.352	0.000	0.000	0.000	0.000	0.000	0.000
431	A	439	VAL	0	-0.046	-0.034	42.926	0.000	0.000	0.000	0.000	0.000	0.000
432	A	440	SER	0	0.042	-0.005	38.885	0.001	0.001	0.000	0.000	0.000	0.000
433	A	441	LEU	0	-0.032	-0.001	39.871	0.001	0.001	0.000	0.000	0.000	0.000
434	A	442	GLY	0	0.047	0.012	36.375	0.003	0.003	0.000	0.000	0.000	0.000
435	A	443	THR	0	-0.018	-0.046	32.769	0.002	0.002	0.000	0.000	0.000	0.000
436	A	444	ILE	0	-0.046	-0.022	34.398	0.006	0.006	0.000	0.000	0.000	0.000
437	A	445	ALA	0	0.058	0.030	36.424	0.003	0.003	0.000	0.000	0.000	0.000
438	A	446	ALA	0	0.036	0.018	31.137	0.002	0.002	0.000	0.000	0.000	0.000
439	A	447	ARG	1	0.943	0.962	32.071	-0.059	-0.059	0.000	0.000	0.000	0.000
440	A	448	LEU	0	-0.006	0.002	33.281	0.004	0.004	0.000	0.000	0.000	0.000
441	A	449	CYS	0	-0.046	-0.009	32.622	0.002	0.002	0.000	0.000	0.000	0.000
442	A	450	ARG	1	0.871	0.942	25.360	-0.122	-0.122	0.000	0.000	0.000	0.000
443	A	451	GLU	-1	-0.877	-0.941	31.052	0.088	0.088	0.000	0.000	0.000	0.000
444	A	452	LYS	1	0.813	0.904	33.463	-0.047	-0.047	0.000	0.000	0.000	0.000
445	A	453	ILE	0	-0.012	-0.013	27.788	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	454	ASP	-1	-0.815	-0.904	28.586	0.115	0.115	0.000	0.000	0.000	0.000
447	A	455	ARG	1	0.822	0.902	30.572	-0.081	-0.081	0.000	0.000	0.000	0.000
448	A	456	TRP	0	0.002	-0.013	30.195	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	457	ALA	0	0.017	0.010	27.849	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	458	GLU	-1	-0.787	-0.886	29.732	0.091	0.091	0.000	0.000	0.000	0.000
451	A	459	ILE	0	-0.032	-0.013	32.059	-0.003	-0.003	0.000	0.000	0.000	0.000
452	A	460	LEU	0	-0.034	-0.027	29.225	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	461	ALA	0	0.047	0.024	29.460	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	462	ILE	0	-0.010	-0.003	30.738	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	463	LEU	0	-0.026	-0.011	33.649	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	464	ALA	0	0.011	0.000	29.587	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	465	LEU	0	0.000	0.002	30.555	-0.002	-0.002	0.000	0.000	0.000	0.000
458	A	466	CYS	0	-0.060	-0.019	33.089	-0.005	-0.005	0.000	0.000	0.000	0.000
459	A	467	LEU	0	0.006	-0.011	33.517	-0.004	-0.004	0.000	0.000	0.000	0.000
460	A	468	ALA	0	0.003	0.019	31.529	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	469	GLN	0	-0.034	-0.021	33.426	0.000	0.000	0.000	0.000	0.000	0.000
462	A	470	ALA	0	-0.009	-0.014	36.772	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	471	ALA	0	0.026	0.001	34.879	-0.004	-0.004	0.000	0.000	0.000	0.000
464	A	472	GLU	-1	-0.839	-0.903	34.089	0.055	0.055	0.000	0.000	0.000	0.000
465	A	473	LEU	0	-0.063	-0.020	37.631	-0.003	-0.003	0.000	0.000	0.000	0.000
466	A	474	ARG	1	0.746	0.873	40.334	-0.032	-0.032	0.000	0.000	0.000	0.000
467	A	475	CYS	0	-0.121	-0.068	37.986	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	476	GLY	0	0.087	0.061	39.472	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	477	SER	0	0.026	-0.002	36.123	0.001	0.001	0.000	0.000	0.000	0.000
470	A	478	GLY	0	0.036	0.028	34.809	0.003	0.003	0.000	0.000	0.000	0.000
471	A	479	LEU	0	-0.040	-0.030	31.710	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	480	ASP	-1	-0.873	-0.931	35.560	0.026	0.026	0.000	0.000	0.000	0.000
473	A	481	GLY	0	-0.002	-0.019	37.554	0.000	0.000	0.000	0.000	0.000	0.000
474	A	482	VAL	0	-0.017	-0.001	32.653	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	483	SER	0	-0.023	-0.034	32.085	0.000	0.000	0.000	0.000	0.000	0.000
476	A	484	PRO	0	0.036	0.015	28.539	0.004	0.004	0.000	0.000	0.000	0.000
477	A	485	ALA	0	-0.010	0.000	26.786	0.006	0.006	0.000	0.000	0.000	0.000
478	A	486	GLY	0	0.016	0.005	27.497	0.008	0.008	0.000	0.000	0.000	0.000
479	A	487	LYS	1	0.906	0.957	29.453	-0.030	-0.030	0.000	0.000	0.000	0.000
480	A	488	LYS	1	0.942	0.976	19.603	-0.068	-0.068	0.000	0.000	0.000	0.000
481	A	489	LEU	0	-0.039	-0.008	24.995	0.010	0.010	0.000	0.000	0.000	0.000
482	A	490	VAL	0	0.047	0.014	26.312	0.008	0.008	0.000	0.000	0.000	0.000
483	A	491	GLN	0	-0.025	-0.021	26.039	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	492	ALA	0	-0.005	0.004	22.504	0.005	0.005	0.000	0.000	0.000	0.000
485	A	493	LEU	0	-0.034	-0.015	24.088	0.010	0.010	0.000	0.000	0.000	0.000
486	A	494	ARG	1	0.790	0.869	26.438	-0.067	-0.067	0.000	0.000	0.000	0.000
487	A	495	GLU	-1	-0.959	-0.948	22.255	0.110	0.110	0.000	0.000	0.000	0.000
488	A	496	GLN	0	-0.035	-0.021	22.518	0.010	0.010	0.000	0.000	0.000	0.000
489	A	497	PHE	0	-0.039	-0.020	25.516	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	498	PRO	0	0.044	0.025	29.350	-0.006	-0.006	0.000	0.000	0.000	0.000
491	A	499	PRO	0	0.032	0.019	32.296	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	500	LEU	0	-0.017	0.020	35.281	0.001	0.001	0.000	0.000	0.000	0.000
493	A	501	GLU	-1	-0.956	-1.002	38.202	0.048	0.048	0.000	0.000	0.000	0.000
494	A	502	THR	0	-0.049	-0.020	40.781	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	503	ASP	-1	-0.746	-0.853	41.042	0.049	0.049	0.000	0.000	0.000	0.000
496	A	504	ARG	1	0.780	0.847	33.621	-0.075	-0.075	0.000	0.000	0.000	0.000
497	A	505	PRO	0	-0.018	-0.017	38.043	0.000	0.000	0.000	0.000	0.000	0.000
498	A	506	LEU	0	0.072	0.035	35.452	0.003	0.003	0.000	0.000	0.000	0.000
499	A	507	GLY	0	-0.008	0.003	34.483	0.004	0.004	0.000	0.000	0.000	0.000
500	A	508	GLN	0	0.029	-0.002	31.708	0.002	0.002	0.000	0.000	0.000	0.000
501	A	509	GLU	-1	-0.775	-0.863	30.153	0.094	0.094	0.000	0.000	0.000	0.000
502	A	510	ILE	0	-0.013	-0.003	29.734	0.006	0.006	0.000	0.000	0.000	0.000
503	A	511	ALA	0	0.021	0.008	30.037	0.004	0.004	0.000	0.000	0.000	0.000
504	A	512	ALA	0	0.001	0.001	26.132	0.009	0.009	0.000	0.000	0.000	0.000
505	A	513	LEU	0	-0.015	-0.004	25.216	0.013	0.013	0.000	0.000	0.000	0.000
506	A	514	ALA	0	0.025	0.008	25.591	0.006	0.006	0.000	0.000	0.000	0.000
507	A	515	THR	0	-0.022	-0.009	22.083	0.002	0.002	0.000	0.000	0.000	0.000
508	A	516	HIS	0	-0.014	0.005	18.975	0.024	0.024	0.000	0.000	0.000	0.000
509	A	517	LEU	0	-0.045	-0.032	21.430	0.007	0.007	0.000	0.000	0.000	0.000
510	A	518	LEU	0	0.004	0.001	23.396	-0.005	-0.005	0.000	0.000	0.000	0.000
511	A	519	GLN	0	-0.057	-0.030	17.900	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	520	GLN	0	0.012	0.020	16.333	0.006	0.006	0.000	0.000	0.000	0.000
513	A	521	SER	0	0.024	0.015	19.091	-0.028	-0.028	0.000	0.000	0.000	0.000
514	A	522	PRO	0	-0.021	0.003	20.350	0.008	0.008	0.000	0.000	0.000	0.000
515	A	523	VAL	0	0.015	0.006	18.016	-0.012	-0.012	0.000	0.000	0.000	0.000

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