FMO DATABASE

FMODB ID: 52NRZ

Calculation Name: 3OML-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OML

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VXJ0

Base Structure: X-ray

Registration Date: 2023-06-22

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	538
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9127330.641947
FMO2-HF: Nuclear repulsion	8924318.761347
FMO2-HF: Total energy	-203011.8806
FMO2-MP2: Total energy	-203606.004356

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:8:LEU)

Summations of interaction energy for fragment #1(A:8:LEU)

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.
-3.487	1.568	0.611	-2.084	-3.58	-0.001

Interaction energy analysis for fragmet #1(A:8:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.002

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	10	TYR	0	-0.029	-0.045	3.873	-2.340	-0.265	-0.022	-1.006	-1.047	0.003
4	A	11	ASP	-1	-0.781	-0.890	6.895	1.367	1.367	0.000	0.000	0.000	0.000
5	A	12	GLY	0	-0.026	-0.013	9.140	-0.062	-0.062	0.000	0.000	0.000	0.000
6	A	13	ARG	1	0.757	0.868	8.818	0.018	0.018	0.000	0.000	0.000	0.000
7	A	14	VAL	0	0.022	0.005	12.403	0.034	0.034	0.000	0.000	0.000	0.000
8	A	15	ALA	0	-0.003	0.003	12.788	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	16	VAL	0	0.017	0.019	14.908	0.035	0.035	0.000	0.000	0.000	0.000
10	A	17	VAL	0	-0.005	0.001	15.812	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	18	THR	0	0.064	0.031	18.633	0.017	0.017	0.000	0.000	0.000	0.000
12	A	19	GLY	0	0.032	0.009	21.846	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	20	ALA	0	-0.019	-0.005	20.046	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	21	GLY	0	0.023	0.015	21.423	0.006	0.006	0.000	0.000	0.000	0.000
15	A	22	ALA	0	0.004	-0.009	23.415	0.009	0.009	0.000	0.000	0.000	0.000
16	A	23	GLY	0	-0.001	0.000	22.110	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	24	LEU	0	0.020	0.005	17.903	0.002	0.002	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.063	0.033	17.532	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	26	ARG	1	0.817	0.878	17.920	0.034	0.034	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.855	-0.927	14.611	-0.096	-0.096	0.000	0.000	0.000	0.000
21	A	28	TYR	0	-0.006	-0.009	13.325	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	29	ALA	0	0.014	0.012	13.049	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.021	0.008	14.475	0.014	0.014	0.000	0.000	0.000	0.000
24	A	31	LEU	0	-0.027	-0.002	8.002	0.030	0.030	0.000	0.000	0.000	0.000
25	A	32	PHE	0	-0.010	-0.025	9.060	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	33	ALA	0	0.018	0.020	10.335	0.029	0.029	0.000	0.000	0.000	0.000
27	A	34	GLU	-1	-0.977	-0.982	10.186	0.188	0.188	0.000	0.000	0.000	0.000
28	A	35	ARG	1	0.799	0.894	2.416	0.121	1.277	0.553	-0.520	-1.188	0.000
29	A	36	GLY	0	0.053	0.022	6.817	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	37	ALA	0	-0.014	0.011	9.507	0.009	0.009	0.000	0.000	0.000	0.000
31	A	38	LYS	1	0.814	0.901	11.621	-0.041	-0.041	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.024	-0.024	14.085	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	40	VAL	0	0.026	0.017	16.776	0.021	0.021	0.000	0.000	0.000	0.000
34	A	41	VAL	0	-0.030	-0.028	19.003	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	42	ASN	0	-0.050	-0.057	21.208	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	57	ALA	0	0.019	-0.011	27.527	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	58	ALA	0	0.016	0.015	24.917	0.001	0.001	0.000	0.000	0.000	0.000
38	A	59	ASP	-1	-0.873	-0.954	24.598	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	60	ILE	0	-0.018	0.001	25.452	0.008	0.008	0.000	0.000	0.000	0.000
40	A	61	VAL	0	0.025	0.017	20.075	0.006	0.006	0.000	0.000	0.000	0.000
41	A	62	VAL	0	-0.039	-0.016	20.995	0.006	0.006	0.000	0.000	0.000	0.000
42	A	63	ASP	-1	-0.918	-0.956	22.001	0.062	0.062	0.000	0.000	0.000	0.000
43	A	64	GLU	-1	-0.811	-0.876	20.668	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	65	ILE	0	0.005	0.003	16.786	0.013	0.013	0.000	0.000	0.000	0.000
45	A	66	ARG	1	0.875	0.944	18.353	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	67	LYS	1	0.895	0.952	20.562	-0.070	-0.070	0.000	0.000	0.000	0.000
47	A	68	ALA	0	-0.028	-0.012	16.265	0.011	0.011	0.000	0.000	0.000	0.000
48	A	69	GLY	0	-0.007	0.009	16.813	0.033	0.033	0.000	0.000	0.000	0.000
49	A	70	GLY	0	-0.010	0.000	15.610	0.044	0.044	0.000	0.000	0.000	0.000
50	A	71	GLU	-1	-0.860	-0.927	15.921	0.093	0.093	0.000	0.000	0.000	0.000
51	A	72	ALA	0	0.015	0.005	17.094	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	73	VAL	0	-0.014	-0.015	19.712	0.016	0.016	0.000	0.000	0.000	0.000
53	A	74	ALA	0	0.066	0.035	22.420	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	75	ASP	-1	-0.729	-0.856	24.737	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	76	TYR	0	-0.026	0.004	26.424	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	77	ASN	0	-0.044	-0.028	28.750	0.002	0.002	0.000	0.000	0.000	0.000
57	A	78	SER	0	0.017	0.013	29.001	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	79	VAL	0	0.049	0.010	25.823	0.000	0.000	0.000	0.000	0.000	0.000
59	A	80	ILE	0	-0.004	-0.005	28.361	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	81	ASP	-1	-0.861	-0.915	31.309	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	82	GLY	0	0.035	-0.006	27.264	0.003	0.003	0.000	0.000	0.000	0.000
62	A	83	ALA	0	0.006	-0.008	26.644	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	84	LYS	1	0.861	0.917	27.784	0.038	0.038	0.000	0.000	0.000	0.000
64	A	85	VAL	0	-0.054	-0.006	23.590	0.003	0.003	0.000	0.000	0.000	0.000
65	A	86	ILE	0	-0.071	-0.027	22.118	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	87	GLU	-1	-0.955	-0.953	23.429	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	98	ILE	0	-0.031	-0.014	9.789	0.007	0.007	0.000	0.000	0.000	0.000
68	A	99	LEU	0	-0.019	0.001	14.137	0.040	0.040	0.000	0.000	0.000	0.000
69	A	100	VAL	0	0.023	0.003	14.177	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	101	ASN	0	-0.017	-0.021	17.221	0.043	0.043	0.000	0.000	0.000	0.000
71	A	102	ASN	0	-0.028	-0.029	19.508	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	103	ALA	0	-0.023	0.004	21.520	0.008	0.008	0.000	0.000	0.000	0.000
73	A	104	GLY	0	0.019	-0.006	25.059	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	105	ILE	0	-0.022	-0.005	28.181	0.006	0.006	0.000	0.000	0.000	0.000
75	A	106	LEU	0	0.016	0.026	30.616	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	107	ARG	1	0.833	0.879	33.702	0.055	0.055	0.000	0.000	0.000	0.000
77	A	108	ASP	-1	-0.787	-0.859	34.917	-0.071	-0.071	0.000	0.000	0.000	0.000
78	A	109	ARG	1	0.813	0.891	37.855	0.055	0.055	0.000	0.000	0.000	0.000
79	A	110	SER	0	0.018	0.008	40.632	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	111	LEU	0	0.069	0.034	42.259	0.001	0.001	0.000	0.000	0.000	0.000
81	A	112	VAL	0	-0.007	-0.006	43.701	0.001	0.001	0.000	0.000	0.000	0.000
82	A	113	LYS	1	0.928	0.950	45.409	0.042	0.042	0.000	0.000	0.000	0.000
83	A	114	THR	0	0.010	0.017	41.237	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	115	SER	0	-0.021	-0.021	43.282	0.001	0.001	0.000	0.000	0.000	0.000
85	A	116	GLU	-1	-0.835	-0.933	42.853	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	117	GLN	0	0.015	0.020	40.983	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	118	ASP	-1	-0.760	-0.844	39.523	-0.051	-0.051	0.000	0.000	0.000	0.000
88	A	119	TRP	0	0.051	0.037	37.233	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	120	ASN	0	0.005	-0.001	37.391	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	121	LEU	0	0.014	0.010	35.524	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	122	VAL	0	-0.014	0.003	32.639	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	123	ASN	0	0.017	-0.011	32.285	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	124	ASP	-1	-0.835	-0.897	32.449	-0.065	-0.065	0.000	0.000	0.000	0.000
94	A	125	VAL	0	-0.003	-0.005	28.725	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	126	HIS	0	0.013	0.010	27.760	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	127	LEU	0	-0.002	0.023	27.259	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	128	LYS	1	0.837	0.896	28.979	0.061	0.061	0.000	0.000	0.000	0.000
98	A	129	GLY	0	0.034	0.016	28.988	0.001	0.001	0.000	0.000	0.000	0.000
99	A	130	SER	0	0.022	-0.003	24.715	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	131	PHE	0	-0.008	-0.006	25.151	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	132	LYS	1	0.855	0.933	27.349	0.073	0.073	0.000	0.000	0.000	0.000
102	A	133	CYS	0	-0.014	0.013	23.435	0.006	0.006	0.000	0.000	0.000	0.000
103	A	134	THR	0	0.023	0.001	22.348	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	135	GLN	0	-0.010	0.002	23.525	0.002	0.002	0.000	0.000	0.000	0.000
105	A	136	ALA	0	-0.001	0.011	25.631	0.005	0.005	0.000	0.000	0.000	0.000
106	A	137	ALA	0	0.054	0.029	20.358	0.006	0.006	0.000	0.000	0.000	0.000
107	A	138	PHE	0	0.022	0.006	21.651	0.002	0.002	0.000	0.000	0.000	0.000
108	A	139	PRO	0	-0.023	-0.020	22.820	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	140	TYR	0	-0.065	-0.046	21.890	0.005	0.005	0.000	0.000	0.000	0.000
110	A	141	MET	0	-0.016	0.020	16.448	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	142	LYS	1	0.864	0.928	19.383	0.120	0.120	0.000	0.000	0.000	0.000
112	A	143	LYS	1	0.917	0.948	21.728	0.054	0.054	0.000	0.000	0.000	0.000
113	A	144	GLN	0	-0.043	-0.014	16.928	0.014	0.014	0.000	0.000	0.000	0.000
114	A	145	ASN	0	-0.025	0.005	18.326	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	146	TYR	0	0.045	0.026	9.852	-0.034	-0.034	0.000	0.000	0.000	0.000
116	A	147	GLY	0	0.009	-0.008	14.918	0.034	0.034	0.000	0.000	0.000	0.000
117	A	148	ARG	1	0.787	0.920	10.160	0.538	0.538	0.000	0.000	0.000	0.000
118	A	149	ILE	0	0.022	0.008	13.958	0.029	0.029	0.000	0.000	0.000	0.000
119	A	150	ILE	0	0.014	0.009	12.909	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	151	MET	0	-0.008	0.005	16.891	0.031	0.031	0.000	0.000	0.000	0.000
121	A	152	THR	0	-0.005	-0.014	19.881	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	153	SER	0	0.020	-0.006	21.096	0.023	0.023	0.000	0.000	0.000	0.000
123	A	154	SER	0	0.008	-0.033	23.123	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	155	ASN	0	0.071	0.013	24.099	0.000	0.000	0.000	0.000	0.000	0.000
125	A	156	SER	0	-0.034	-0.012	26.386	0.008	0.008	0.000	0.000	0.000	0.000
126	A	157	GLY	0	-0.028	-0.017	28.221	0.008	0.008	0.000	0.000	0.000	0.000
127	A	158	ILE	0	-0.030	-0.031	23.698	0.005	0.005	0.000	0.000	0.000	0.000
128	A	159	TYR	0	-0.034	-0.013	25.542	0.003	0.003	0.000	0.000	0.000	0.000
129	A	160	GLY	0	0.004	0.025	31.200	0.007	0.007	0.000	0.000	0.000	0.000
130	A	161	ASN	0	0.018	-0.021	33.006	0.001	0.001	0.000	0.000	0.000	0.000
131	A	162	PHE	0	-0.015	-0.004	34.970	0.003	0.003	0.000	0.000	0.000	0.000
132	A	163	GLY	0	-0.016	-0.009	37.528	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	164	GLN	0	0.038	0.010	32.368	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	165	VAL	0	0.034	0.026	35.077	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	166	ASN	0	-0.032	-0.030	36.196	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	167	TYR	0	0.011	0.000	27.614	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	168	THR	0	-0.008	-0.024	30.908	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	169	ALA	0	0.025	0.021	31.187	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	170	ALA	0	0.004	0.004	30.912	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	171	LYS	1	0.812	0.899	24.685	0.129	0.129	0.000	0.000	0.000	0.000
141	A	172	MET	0	0.041	0.057	26.589	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	173	GLY	0	0.000	0.004	28.292	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	174	LEU	0	-0.050	-0.033	24.188	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	175	ILE	0	0.018	0.025	23.799	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	176	GLY	0	-0.003	0.012	25.073	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	177	LEU	0	-0.016	-0.007	23.991	0.000	0.000	0.000	0.000	0.000	0.000
147	A	178	ALA	0	0.032	0.002	20.935	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	179	ASN	0	0.022	0.025	22.331	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	180	THR	0	-0.021	-0.004	24.177	0.001	0.001	0.000	0.000	0.000	0.000
150	A	181	VAL	0	0.001	-0.013	21.316	0.001	0.001	0.000	0.000	0.000	0.000
151	A	182	ALA	0	0.012	0.017	20.111	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	183	ILE	0	-0.001	0.004	21.018	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	184	GLU	-1	-0.950	-0.977	23.872	-0.111	-0.111	0.000	0.000	0.000	0.000
154	A	185	GLY	0	0.002	0.004	20.842	0.013	0.013	0.000	0.000	0.000	0.000
155	A	186	ALA	0	0.024	0.020	18.991	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	187	ARG	1	0.909	0.944	19.155	0.107	0.107	0.000	0.000	0.000	0.000
157	A	188	ASN	0	-0.041	-0.023	20.094	0.016	0.016	0.000	0.000	0.000	0.000
158	A	189	ASN	0	0.027	0.018	12.870	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	190	VAL	0	-0.011	0.008	15.257	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	191	LEU	0	-0.018	0.009	12.878	0.024	0.024	0.000	0.000	0.000	0.000
161	A	192	CYS	0	-0.065	-0.031	15.984	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	193	ASN	0	0.031	0.008	13.369	0.030	0.030	0.000	0.000	0.000	0.000
163	A	194	VAL	0	-0.001	-0.008	16.908	0.020	0.020	0.000	0.000	0.000	0.000
164	A	195	ILE	0	0.002	0.020	14.260	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	196	VAL	0	-0.001	-0.008	17.537	0.030	0.030	0.000	0.000	0.000	0.000
166	A	197	PRO	0	0.029	0.016	18.955	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	198	THR	0	0.029	-0.019	20.193	0.021	0.021	0.000	0.000	0.000	0.000
168	A	199	ALA	0	-0.023	-0.006	21.054	0.014	0.014	0.000	0.000	0.000	0.000
169	A	200	ALA	0	-0.050	-0.021	22.861	0.013	0.013	0.000	0.000	0.000	0.000
170	A	201	SER	0	-0.026	-0.011	24.768	0.003	0.003	0.000	0.000	0.000	0.000
171	A	202	ARG	1	0.863	0.936	24.599	0.103	0.103	0.000	0.000	0.000	0.000
172	A	203	MET	0	0.045	0.029	29.177	0.001	0.001	0.000	0.000	0.000	0.000
173	A	204	THR	0	-0.035	-0.022	31.771	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	205	GLU	-1	-0.952	-0.961	34.012	-0.050	-0.050	0.000	0.000	0.000	0.000
175	A	206	GLY	0	-0.005	-0.005	34.474	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	207	ILE	0	0.014	-0.011	34.892	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	208	LEU	0	-0.009	0.001	28.843	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	209	PRO	0	0.045	0.012	30.437	0.003	0.003	0.000	0.000	0.000	0.000
179	A	210	ASP	-1	-0.849	-0.918	29.529	-0.055	-0.055	0.000	0.000	0.000	0.000
180	A	211	ILE	0	-0.011	-0.008	25.497	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	212	LEU	0	0.010	0.014	24.658	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	213	PHE	0	-0.017	-0.021	25.114	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	214	ASN	0	-0.022	-0.023	25.226	0.000	0.000	0.000	0.000	0.000	0.000
184	A	215	GLU	-1	-0.807	-0.888	20.295	-0.101	-0.101	0.000	0.000	0.000	0.000
185	A	216	LEU	0	-0.023	0.000	20.434	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	217	LYS	1	0.812	0.889	18.928	0.103	0.103	0.000	0.000	0.000	0.000
187	A	218	PRO	0	0.021	0.004	18.154	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	219	LYS	1	0.914	0.939	13.840	0.048	0.048	0.000	0.000	0.000	0.000
189	A	220	LEU	0	-0.033	-0.008	13.720	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	221	ILE	0	-0.018	-0.002	14.105	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	222	ALA	0	-0.003	-0.007	12.528	-0.046	-0.046	0.000	0.000	0.000	0.000
192	A	223	PRO	0	0.029	0.001	7.922	-0.056	-0.056	0.000	0.000	0.000	0.000
193	A	224	VAL	0	0.017	0.023	8.051	-0.134	-0.134	0.000	0.000	0.000	0.000
194	A	225	VAL	0	0.005	-0.003	9.774	-0.068	-0.068	0.000	0.000	0.000	0.000
195	A	226	ALA	0	0.051	0.026	7.344	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	227	TYR	0	-0.015	0.008	3.678	-0.235	0.037	0.002	-0.034	-0.240	0.000
197	A	228	LEU	0	0.019	-0.002	6.244	-0.075	-0.075	0.000	0.000	0.000	0.000
198	A	229	CYS	0	-0.060	-0.025	8.830	0.143	0.143	0.000	0.000	0.000	0.000
199	A	230	HIS	0	-0.015	0.007	3.410	-1.686	-0.650	0.064	-0.340	-0.759	-0.003
200	A	231	GLU	-1	-0.791	-0.867	6.352	-0.076	-0.076	0.000	0.000	0.000	0.000
201	A	232	SER	0	-0.047	-0.050	3.471	-0.567	-0.051	0.014	-0.184	-0.346	-0.001
202	A	233	CYS	0	-0.063	0.005	5.719	0.048	0.048	0.000	0.000	0.000	0.000
203	A	234	GLU	-1	-0.870	-0.950	8.144	-0.395	-0.395	0.000	0.000	0.000	0.000
204	A	235	ASP	-1	-0.812	-0.865	11.176	-0.370	-0.370	0.000	0.000	0.000	0.000
205	A	236	ASN	0	0.007	-0.011	13.069	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	237	GLY	0	0.018	0.011	16.272	0.020	0.020	0.000	0.000	0.000	0.000
207	A	238	SER	0	-0.074	-0.055	15.109	0.034	0.034	0.000	0.000	0.000	0.000
208	A	239	TYR	0	-0.021	-0.043	17.708	0.007	0.007	0.000	0.000	0.000	0.000
209	A	240	ILE	0	-0.009	0.000	13.336	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	241	GLU	-1	-0.794	-0.856	16.706	-0.171	-0.171	0.000	0.000	0.000	0.000
211	A	242	SER	0	-0.043	-0.043	15.214	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	243	ALA	0	0.006	-0.022	17.213	0.023	0.023	0.000	0.000	0.000	0.000
213	A	244	ALA	0	-0.008	0.005	18.121	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	245	GLY	0	0.027	0.026	14.585	0.010	0.010	0.000	0.000	0.000	0.000
215	A	246	TRP	0	0.002	0.009	14.647	-0.021	-0.021	0.000	0.000	0.000	0.000
216	A	247	ALA	0	-0.001	-0.014	13.527	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	248	THR	0	-0.005	0.012	15.601	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	249	LYS	1	0.864	0.917	14.845	0.370	0.370	0.000	0.000	0.000	0.000
219	A	250	LEU	0	-0.007	0.008	18.027	0.020	0.020	0.000	0.000	0.000	0.000
220	A	251	HIS	0	-0.020	-0.030	21.148	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	252	MET	0	0.034	0.031	23.620	0.009	0.009	0.000	0.000	0.000	0.000
222	A	253	VAL	0	-0.018	-0.012	27.008	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	254	ARG	1	0.890	0.935	29.527	0.101	0.101	0.000	0.000	0.000	0.000
224	A	255	GLY	0	0.107	0.036	33.187	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	256	LYS	1	0.831	0.926	35.959	0.069	0.069	0.000	0.000	0.000	0.000
226	A	257	GLY	0	0.000	0.013	38.476	0.001	0.001	0.000	0.000	0.000	0.000
227	A	258	ALA	0	-0.007	-0.014	40.998	0.001	0.001	0.000	0.000	0.000	0.000
228	A	259	VAL	0	0.007	0.012	44.609	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	260	LEU	0	-0.008	-0.017	45.944	0.001	0.001	0.000	0.000	0.000	0.000
230	A	261	ARG	1	0.853	0.908	49.544	0.047	0.047	0.000	0.000	0.000	0.000
231	A	262	PRO	0	0.027	0.023	52.304	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	263	SER	0	0.019	-0.016	54.455	0.000	0.000	0.000	0.000	0.000	0.000
233	A	264	LEU	0	-0.013	-0.024	50.545	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	265	ASP	-1	-0.909	-0.944	54.285	-0.038	-0.038	0.000	0.000	0.000	0.000
235	A	266	ASP	-1	-0.858	-0.884	56.193	-0.038	-0.038	0.000	0.000	0.000	0.000
236	A	267	PRO	0	-0.030	-0.013	55.961	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	268	VAL	0	-0.004	-0.001	50.449	0.000	0.000	0.000	0.000	0.000	0.000
238	A	269	THR	0	-0.038	-0.044	53.645	0.001	0.001	0.000	0.000	0.000	0.000
239	A	270	ILE	0	0.029	0.009	53.201	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	271	GLU	-1	-0.869	-0.924	53.496	-0.041	-0.041	0.000	0.000	0.000	0.000
241	A	272	TYR	0	0.037	0.025	50.838	0.000	0.000	0.000	0.000	0.000	0.000
242	A	273	VAL	0	0.002	-0.007	48.213	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	274	LYS	1	0.916	0.952	49.394	0.041	0.041	0.000	0.000	0.000	0.000
244	A	275	ASP	-1	-0.977	-0.983	50.827	-0.046	-0.046	0.000	0.000	0.000	0.000
245	A	276	VAL	0	0.062	0.034	47.509	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	277	TRP	0	0.008	0.007	43.719	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	278	SER	0	-0.027	-0.014	44.939	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	279	ASN	0	-0.006	-0.006	43.792	0.000	0.000	0.000	0.000	0.000	0.000
249	A	280	VAL	0	-0.035	-0.009	42.436	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	281	THR	0	-0.065	-0.044	40.257	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	282	ASP	-1	-0.823	-0.868	39.632	-0.081	-0.081	0.000	0.000	0.000	0.000
252	A	283	MET	0	-0.056	-0.037	33.175	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	284	SER	0	-0.104	-0.076	34.808	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	285	LYS	1	0.864	0.912	35.336	0.071	0.071	0.000	0.000	0.000	0.000
255	A	286	ALA	0	-0.025	-0.001	32.354	0.000	0.000	0.000	0.000	0.000	0.000
256	A	287	LYS	1	0.857	0.924	29.923	0.103	0.103	0.000	0.000	0.000	0.000
257	A	288	HIS	1	0.863	0.930	23.749	0.182	0.182	0.000	0.000	0.000	0.000
258	A	289	LEU	0	0.011	0.008	27.645	0.003	0.003	0.000	0.000	0.000	0.000
259	A	290	GLY	0	-0.058	-0.034	24.857	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	291	ALA	0	-0.009	-0.018	25.546	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	292	ILE	0	0.032	0.000	28.130	0.006	0.006	0.000	0.000	0.000	0.000
262	A	293	ALA	0	0.020	0.020	31.347	0.007	0.007	0.000	0.000	0.000	0.000
263	A	294	GLU	-1	-0.753	-0.858	28.266	-0.137	-0.137	0.000	0.000	0.000	0.000
264	A	295	ALA	0	-0.024	-0.011	32.465	0.005	0.005	0.000	0.000	0.000	0.000
265	A	296	SER	0	-0.018	-0.017	34.117	0.006	0.006	0.000	0.000	0.000	0.000
266	A	297	GLY	0	0.002	-0.002	36.127	0.005	0.005	0.000	0.000	0.000	0.000
267	A	298	THR	0	0.027	0.007	35.552	0.004	0.004	0.000	0.000	0.000	0.000
268	A	299	LEU	0	-0.024	-0.007	38.259	0.003	0.003	0.000	0.000	0.000	0.000
269	A	300	LEU	0	-0.035	-0.002	41.322	0.003	0.003	0.000	0.000	0.000	0.000
270	A	301	GLU	-1	-0.821	-0.923	38.785	-0.076	-0.076	0.000	0.000	0.000	0.000
271	A	302	VAL	0	-0.043	-0.015	42.192	0.003	0.003	0.000	0.000	0.000	0.000
272	A	303	LEU	0	-0.023	-0.013	44.835	0.003	0.003	0.000	0.000	0.000	0.000
273	A	304	GLU	-1	-0.894	-0.958	45.054	-0.056	-0.056	0.000	0.000	0.000	0.000
274	A	305	LYS	1	0.872	0.932	41.572	0.071	0.071	0.000	0.000	0.000	0.000
275	A	306	LEU	0	-0.068	-0.017	48.228	0.002	0.002	0.000	0.000	0.000	0.000
276	A	307	LYS	1	0.819	0.892	50.760	0.046	0.046	0.000	0.000	0.000	0.000
277	A	308	GLU	-1	-0.917	-0.937	51.284	-0.044	-0.044	0.000	0.000	0.000	0.000
278	A	309	GLY	0	0.029	0.003	52.850	0.000	0.000	0.000	0.000	0.000	0.000
279	A	310	GLY	0	0.037	0.044	52.751	0.002	0.002	0.000	0.000	0.000	0.000
280	A	311	GLY	0	0.004	-0.008	52.648	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	312	ASP	-1	-0.869	-0.924	53.723	-0.041	-0.041	0.000	0.000	0.000	0.000
282	A	313	ALA	0	-0.008	0.016	51.844	0.000	0.000	0.000	0.000	0.000	0.000
283	A	314	ILE	0	-0.006	-0.008	49.033	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	315	GLU	-1	-0.771	-0.901	43.415	-0.067	-0.067	0.000	0.000	0.000	0.000
285	A	316	ASP	-1	-0.851	-0.907	42.314	-0.071	-0.071	0.000	0.000	0.000	0.000
286	A	317	ALA	0	-0.004	0.006	38.541	0.001	0.001	0.000	0.000	0.000	0.000
287	A	318	PHE	0	-0.032	-0.014	40.029	0.003	0.003	0.000	0.000	0.000	0.000
288	A	319	GLU	-1	-0.880	-0.914	33.395	-0.103	-0.103	0.000	0.000	0.000	0.000
289	A	320	PHE	0	-0.056	-0.020	36.633	0.003	0.003	0.000	0.000	0.000	0.000
290	A	321	ASN	0	0.053	0.013	31.502	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	322	SER	0	0.085	0.030	34.840	0.004	0.004	0.000	0.000	0.000	0.000
292	A	323	LYS	1	0.920	0.958	36.121	0.078	0.078	0.000	0.000	0.000	0.000
293	A	324	GLU	-1	-0.795	-0.881	37.487	-0.071	-0.071	0.000	0.000	0.000	0.000
294	A	325	LEU	0	-0.017	0.007	39.162	0.004	0.004	0.000	0.000	0.000	0.000
295	A	326	ILE	0	0.027	0.021	38.933	0.004	0.004	0.000	0.000	0.000	0.000
296	A	327	THR	0	-0.049	-0.038	41.721	0.003	0.003	0.000	0.000	0.000	0.000
297	A	328	TYR	0	-0.008	-0.021	44.213	0.003	0.003	0.000	0.000	0.000	0.000
298	A	329	ALA	0	0.016	0.004	45.668	0.003	0.003	0.000	0.000	0.000	0.000
299	A	330	LEU	0	-0.019	-0.002	44.796	0.003	0.003	0.000	0.000	0.000	0.000
300	A	331	GLY	0	0.022	0.015	48.290	0.002	0.002	0.000	0.000	0.000	0.000
301	A	332	ILE	0	-0.068	-0.021	50.054	0.002	0.002	0.000	0.000	0.000	0.000
302	A	333	GLY	0	0.010	0.005	51.975	0.001	0.001	0.000	0.000	0.000	0.000
303	A	334	ALA	0	-0.033	-0.005	48.536	0.002	0.002	0.000	0.000	0.000	0.000
304	A	335	SER	0	-0.018	-0.026	49.588	0.000	0.000	0.000	0.000	0.000	0.000
305	A	336	VAL	0	0.080	0.023	45.477	0.001	0.001	0.000	0.000	0.000	0.000
306	A	337	LYS	1	0.928	0.984	48.419	0.029	0.029	0.000	0.000	0.000	0.000
307	A	338	ASN	0	-0.068	-0.045	51.358	0.003	0.003	0.000	0.000	0.000	0.000
308	A	339	ALA	0	0.054	0.018	49.143	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	340	LYS	1	0.806	0.889	48.334	0.029	0.029	0.000	0.000	0.000	0.000
310	A	341	ASP	-1	-0.715	-0.844	48.319	-0.036	-0.036	0.000	0.000	0.000	0.000
311	A	342	MET	0	-0.002	0.014	43.185	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	343	ARG	1	0.821	0.906	42.572	0.036	0.036	0.000	0.000	0.000	0.000
313	A	344	PHE	0	-0.044	-0.031	42.822	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	345	LEU	0	-0.073	-0.051	43.258	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	346	TYR	0	-0.008	0.002	35.839	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	347	GLU	-1	-0.836	-0.930	34.189	-0.066	-0.066	0.000	0.000	0.000	0.000
317	A	348	ASN	0	-0.080	-0.032	32.753	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	349	ASP	-1	-0.898	-0.953	35.551	-0.043	-0.043	0.000	0.000	0.000	0.000
319	A	350	ALA	0	-0.012	-0.012	37.934	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	351	ASP	-1	-0.854	-0.909	38.997	-0.042	-0.042	0.000	0.000	0.000	0.000
321	A	352	PHE	0	-0.095	-0.037	37.131	0.000	0.000	0.000	0.000	0.000	0.000
322	A	353	ALA	0	0.034	0.006	39.304	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	354	ALA	0	0.026	0.017	41.512	0.000	0.000	0.000	0.000	0.000	0.000
324	A	355	ILE	0	-0.008	-0.005	43.303	0.002	0.002	0.000	0.000	0.000	0.000
325	A	356	PRO	0	0.022	0.002	47.069	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	357	THR	0	0.021	0.007	48.057	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	358	PHE	0	0.029	0.025	41.656	0.001	0.001	0.000	0.000	0.000	0.000
328	A	359	PHE	0	0.045	0.010	41.481	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	360	VAL	0	-0.010	-0.003	46.718	0.000	0.000	0.000	0.000	0.000	0.000
330	A	361	LEU	0	-0.032	-0.014	45.584	0.000	0.000	0.000	0.000	0.000	0.000
331	A	362	PRO	0	0.001	0.011	43.663	0.000	0.000	0.000	0.000	0.000	0.000
332	A	363	GLY	0	0.056	0.025	45.864	0.000	0.000	0.000	0.000	0.000	0.000
333	A	364	LEU	0	-0.049	-0.019	49.335	0.001	0.001	0.000	0.000	0.000	0.000
334	A	365	LEU	0	-0.011	-0.024	45.483	0.001	0.001	0.000	0.000	0.000	0.000
335	A	366	LEU	0	-0.004	0.022	46.820	0.000	0.000	0.000	0.000	0.000	0.000
336	A	367	GLN	0	-0.015	0.003	48.992	0.002	0.002	0.000	0.000	0.000	0.000
337	A	368	MET	0	-0.058	-0.013	51.512	0.001	0.001	0.000	0.000	0.000	0.000
338	A	369	SER	0	-0.091	-0.053	48.972	0.000	0.000	0.000	0.000	0.000	0.000
339	A	370	THR	0	-0.060	-0.047	50.893	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	371	ASP	-1	-0.898	-0.923	53.696	-0.036	-0.036	0.000	0.000	0.000	0.000
341	A	372	LYS	1	0.838	0.923	52.786	0.045	0.045	0.000	0.000	0.000	0.000
342	A	388	ILE	0	0.007	-0.004	59.352	0.000	0.000	0.000	0.000	0.000	0.000
343	A	389	LEU	0	-0.023	-0.003	61.597	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	390	HIS	0	0.023	0.001	56.420	0.001	0.001	0.000	0.000	0.000	0.000
345	A	391	GLY	0	0.011	0.010	61.063	0.001	0.001	0.000	0.000	0.000	0.000
346	A	392	GLU	-1	-0.857	-0.937	62.092	-0.028	-0.028	0.000	0.000	0.000	0.000
347	A	393	GLN	0	-0.044	-0.013	54.846	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	394	TYR	0	-0.049	-0.045	56.226	0.002	0.002	0.000	0.000	0.000	0.000
349	A	395	LEU	0	-0.032	-0.003	50.115	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	396	GLU	-1	-0.796	-0.874	52.535	-0.037	-0.037	0.000	0.000	0.000	0.000
351	A	397	ILE	0	0.008	0.016	47.076	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	398	VAL	0	-0.051	-0.037	47.325	0.003	0.003	0.000	0.000	0.000	0.000
353	A	399	ASP	-1	-0.806	-0.873	43.598	-0.054	-0.054	0.000	0.000	0.000	0.000
354	A	400	ASP	-1	-0.903	-0.946	42.907	-0.047	-0.047	0.000	0.000	0.000	0.000
355	A	401	LEU	0	-0.037	-0.024	41.996	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	402	PRO	0	-0.003	0.013	36.834	0.000	0.000	0.000	0.000	0.000	0.000
357	A	403	THR	0	0.013	-0.013	35.450	0.001	0.001	0.000	0.000	0.000	0.000
358	A	404	SER	0	-0.074	-0.037	33.351	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	405	GLY	0	0.023	0.016	33.510	0.000	0.000	0.000	0.000	0.000	0.000
360	A	406	THR	0	-0.029	-0.039	33.642	0.002	0.002	0.000	0.000	0.000	0.000
361	A	407	LEU	0	-0.059	-0.027	35.739	0.001	0.001	0.000	0.000	0.000	0.000
362	A	408	LEU	0	-0.001	0.008	39.241	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	409	THR	0	-0.022	-0.008	41.399	0.003	0.003	0.000	0.000	0.000	0.000
364	A	410	ASN	0	0.062	0.036	45.184	0.000	0.000	0.000	0.000	0.000	0.000
365	A	411	GLY	0	0.051	0.027	48.322	0.001	0.001	0.000	0.000	0.000	0.000
366	A	412	LYS	1	0.807	0.890	51.904	0.040	0.040	0.000	0.000	0.000	0.000
367	A	413	VAL	0	0.021	0.014	55.262	0.001	0.001	0.000	0.000	0.000	0.000
368	A	414	PHE	0	-0.063	-0.033	58.810	0.000	0.000	0.000	0.000	0.000	0.000
369	A	415	ASP	-1	-0.747	-0.893	60.632	-0.028	-0.028	0.000	0.000	0.000	0.000
370	A	416	VAL	0	-0.023	-0.013	63.976	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	417	MET	0	-0.037	0.008	66.549	0.001	0.001	0.000	0.000	0.000	0.000
372	A	418	ASP	-1	-0.857	-0.916	69.812	-0.024	-0.024	0.000	0.000	0.000	0.000
373	A	419	LYS	1	0.815	0.876	71.429	0.025	0.025	0.000	0.000	0.000	0.000
374	A	420	GLY	0	0.024	0.023	74.209	0.000	0.000	0.000	0.000	0.000	0.000
375	A	421	SER	0	-0.063	-0.029	75.111	0.000	0.000	0.000	0.000	0.000	0.000
376	A	422	GLY	0	0.001	-0.029	71.825	0.000	0.000	0.000	0.000	0.000	0.000
377	A	423	ALA	0	-0.007	0.019	68.671	0.001	0.001	0.000	0.000	0.000	0.000
378	A	424	VAL	0	-0.019	-0.016	65.891	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	425	VAL	0	0.016	0.016	61.337	0.000	0.000	0.000	0.000	0.000	0.000
380	A	426	VAL	0	-0.012	0.004	60.514	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	427	THR	0	0.030	0.011	55.415	0.000	0.000	0.000	0.000	0.000	0.000
382	A	428	ASN	0	0.012	0.012	55.014	0.001	0.001	0.000	0.000	0.000	0.000
383	A	429	SER	0	0.016	-0.025	50.288	0.000	0.000	0.000	0.000	0.000	0.000
384	A	430	GLU	-1	-0.853	-0.901	48.633	-0.045	-0.045	0.000	0.000	0.000	0.000
385	A	431	SER	0	-0.003	-0.028	44.399	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	432	PHE	0	0.005	0.002	42.054	0.002	0.002	0.000	0.000	0.000	0.000
387	A	433	ASP	-1	-0.777	-0.865	37.177	-0.079	-0.079	0.000	0.000	0.000	0.000
388	A	434	GLU	-1	-0.820	-0.913	32.859	-0.103	-0.103	0.000	0.000	0.000	0.000
389	A	435	SER	0	-0.141	-0.082	35.323	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	436	GLY	0	0.033	0.019	36.584	0.002	0.002	0.000	0.000	0.000	0.000
391	A	437	ARG	1	0.840	0.913	38.514	0.069	0.069	0.000	0.000	0.000	0.000
392	A	438	LEU	0	-0.019	-0.005	41.656	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	439	LEU	0	-0.008	-0.006	40.329	0.001	0.001	0.000	0.000	0.000	0.000
394	A	440	VAL	0	-0.035	-0.028	44.921	0.003	0.003	0.000	0.000	0.000	0.000
395	A	441	ARG	1	0.858	0.922	47.904	0.042	0.042	0.000	0.000	0.000	0.000
396	A	442	ASN	0	-0.011	0.001	50.738	0.002	0.002	0.000	0.000	0.000	0.000
397	A	443	GLN	0	-0.006	-0.009	52.956	0.001	0.001	0.000	0.000	0.000	0.000
398	A	444	SER	0	-0.021	-0.013	56.235	0.001	0.001	0.000	0.000	0.000	0.000
399	A	445	THR	0	-0.008	-0.016	58.198	0.000	0.000	0.000	0.000	0.000	0.000
400	A	446	THR	0	-0.009	-0.007	59.407	0.000	0.000	0.000	0.000	0.000	0.000
401	A	447	PHE	0	-0.010	-0.014	62.531	0.001	0.001	0.000	0.000	0.000	0.000
402	A	448	ILE	0	0.043	0.017	62.961	0.000	0.000	0.000	0.000	0.000	0.000
403	A	449	VAL	0	0.008	0.001	66.893	0.001	0.001	0.000	0.000	0.000	0.000
404	A	450	GLY	0	-0.012	0.014	69.964	0.000	0.000	0.000	0.000	0.000	0.000
405	A	459	ASP	-1	-0.930	-0.963	72.905	-0.023	-0.023	0.000	0.000	0.000	0.000
406	A	460	PRO	0	-0.011	-0.014	67.955	0.000	0.000	0.000	0.000	0.000	0.000
407	A	461	ILE	0	-0.001	-0.001	63.901	0.001	0.001	0.000	0.000	0.000	0.000
408	A	462	ALA	0	-0.032	-0.030	66.465	0.000	0.000	0.000	0.000	0.000	0.000
409	A	463	GLY	0	0.031	0.009	62.554	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	464	VAL	0	-0.013	0.019	61.573	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	465	VAL	0	-0.009	0.002	59.505	0.001	0.001	0.000	0.000	0.000	0.000
412	A	466	PRO	0	0.016	0.021	62.837	0.000	0.000	0.000	0.000	0.000	0.000
413	A	467	LEU	0	0.017	0.008	64.909	0.000	0.000	0.000	0.000	0.000	0.000
414	A	468	GLN	0	-0.062	-0.046	65.831	0.001	0.001	0.000	0.000	0.000	0.000
415	A	469	PRO	0	-0.010	-0.010	68.244	0.000	0.000	0.000	0.000	0.000	0.000
416	A	470	ALA	0	0.021	0.022	69.985	0.000	0.000	0.000	0.000	0.000	0.000
417	A	471	PRO	0	0.007	0.004	69.665	0.001	0.001	0.000	0.000	0.000	0.000
418	A	472	ASN	0	-0.017	0.005	72.714	0.000	0.000	0.000	0.000	0.000	0.000
419	A	473	ARG	1	0.762	0.843	69.677	0.020	0.020	0.000	0.000	0.000	0.000
420	A	474	GLN	0	0.033	0.019	73.478	0.000	0.000	0.000	0.000	0.000	0.000
421	A	475	PRO	0	-0.015	-0.008	69.028	0.000	0.000	0.000	0.000	0.000	0.000
422	A	476	ASP	-1	-0.758	-0.838	67.547	-0.020	-0.020	0.000	0.000	0.000	0.000
423	A	477	ALA	0	-0.023	-0.005	64.779	0.000	0.000	0.000	0.000	0.000	0.000
424	A	478	THR	0	-0.025	-0.018	65.852	0.000	0.000	0.000	0.000	0.000	0.000
425	A	479	VAL	0	-0.004	0.012	59.610	0.000	0.000	0.000	0.000	0.000	0.000
426	A	480	GLN	0	-0.025	-0.017	62.585	0.000	0.000	0.000	0.000	0.000	0.000
427	A	481	TYR	0	-0.017	-0.018	56.450	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	482	THR	0	-0.012	-0.005	60.574	0.000	0.000	0.000	0.000	0.000	0.000
429	A	483	THR	0	-0.064	-0.032	58.184	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	484	SER	0	0.023	-0.004	55.325	0.001	0.001	0.000	0.000	0.000	0.000
431	A	485	GLU	-1	-0.886	-0.960	57.768	-0.027	-0.027	0.000	0.000	0.000	0.000
432	A	486	ASP	-1	-0.912	-0.955	53.425	-0.034	-0.034	0.000	0.000	0.000	0.000
433	A	487	GLN	0	-0.058	-0.015	53.186	0.000	0.000	0.000	0.000	0.000	0.000
434	A	488	ALA	0	0.041	0.004	53.579	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	489	ALA	0	-0.014	-0.016	52.967	-0.002	-0.002	0.000	0.000	0.000	0.000
436	A	490	LEU	0	0.021	0.017	47.337	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	491	TYR	0	0.054	0.015	48.896	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	492	ARG	1	0.872	0.932	49.516	0.040	0.040	0.000	0.000	0.000	0.000
439	A	493	LEU	0	-0.058	-0.020	45.283	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	494	SER	0	-0.025	-0.016	45.184	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	495	GLY	0	0.010	0.002	46.221	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	496	ASP	-1	-0.760	-0.878	47.612	-0.040	-0.040	0.000	0.000	0.000	0.000
443	A	497	LYS	1	0.976	0.973	45.186	0.056	0.056	0.000	0.000	0.000	0.000
444	A	498	ASN	0	0.035	0.040	51.790	0.001	0.001	0.000	0.000	0.000	0.000
445	A	499	PRO	0	0.069	0.022	55.526	0.001	0.001	0.000	0.000	0.000	0.000
446	A	500	LEU	0	0.033	0.038	57.480	0.001	0.001	0.000	0.000	0.000	0.000
447	A	501	HIS	1	0.763	0.865	55.377	0.037	0.037	0.000	0.000	0.000	0.000
448	A	502	ILE	0	-0.042	-0.031	53.940	0.000	0.000	0.000	0.000	0.000	0.000
449	A	503	ASP	-1	-0.771	-0.876	57.733	-0.031	-0.031	0.000	0.000	0.000	0.000
450	A	504	PRO	0	0.003	-0.016	60.023	0.000	0.000	0.000	0.000	0.000	0.000
451	A	505	GLN	0	-0.057	-0.020	62.666	0.002	0.002	0.000	0.000	0.000	0.000
452	A	506	MET	0	0.039	-0.006	60.099	0.001	0.001	0.000	0.000	0.000	0.000
453	A	507	ALA	0	-0.021	0.001	62.662	0.000	0.000	0.000	0.000	0.000	0.000
454	A	508	LEU	0	-0.026	-0.001	64.006	0.001	0.001	0.000	0.000	0.000	0.000
455	A	509	LEU	0	-0.046	-0.029	64.962	0.001	0.001	0.000	0.000	0.000	0.000
456	A	510	ALA	0	-0.019	0.002	63.751	0.000	0.000	0.000	0.000	0.000	0.000
457	A	511	GLY	0	-0.012	0.006	65.902	0.000	0.000	0.000	0.000	0.000	0.000
458	A	512	PHE	0	-0.050	-0.034	65.236	0.001	0.001	0.000	0.000	0.000	0.000
459	A	513	LYS	1	0.933	0.963	67.744	0.022	0.022	0.000	0.000	0.000	0.000
460	A	514	THR	0	0.003	-0.009	65.005	0.001	0.001	0.000	0.000	0.000	0.000
461	A	515	PRO	0	0.021	0.013	60.358	0.000	0.000	0.000	0.000	0.000	0.000
462	A	516	ILE	0	-0.020	0.003	61.415	0.001	0.001	0.000	0.000	0.000	0.000
463	A	517	LEU	0	0.024	0.003	56.370	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	518	HIS	0	-0.059	-0.025	53.335	0.002	0.002	0.000	0.000	0.000	0.000
465	A	519	GLY	0	0.062	0.031	57.270	0.000	0.000	0.000	0.000	0.000	0.000
466	A	520	LEU	0	0.045	0.005	53.362	0.001	0.001	0.000	0.000	0.000	0.000
467	A	521	CYS	0	-0.040	0.012	53.717	0.000	0.000	0.000	0.000	0.000	0.000
468	A	522	THR	0	0.036	0.009	55.022	0.000	0.000	0.000	0.000	0.000	0.000
469	A	523	LEU	0	-0.001	0.025	54.609	0.001	0.001	0.000	0.000	0.000	0.000
470	A	524	GLY	0	0.031	0.013	53.418	0.000	0.000	0.000	0.000	0.000	0.000
471	A	525	PHE	0	0.040	0.005	54.127	0.000	0.000	0.000	0.000	0.000	0.000
472	A	526	SER	0	-0.019	-0.018	56.231	0.001	0.001	0.000	0.000	0.000	0.000
473	A	527	VAL	0	0.003	-0.002	53.455	0.001	0.001	0.000	0.000	0.000	0.000
474	A	528	ARG	1	0.843	0.924	51.012	0.035	0.035	0.000	0.000	0.000	0.000
475	A	529	ALA	0	-0.020	-0.004	54.435	0.001	0.001	0.000	0.000	0.000	0.000
476	A	530	VAL	0	0.002	-0.002	57.289	0.001	0.001	0.000	0.000	0.000	0.000
477	A	531	LEU	0	0.000	-0.002	51.009	0.001	0.001	0.000	0.000	0.000	0.000
478	A	532	ALA	0	0.000	0.001	54.778	0.000	0.000	0.000	0.000	0.000	0.000
479	A	533	GLN	0	-0.067	-0.021	55.591	0.001	0.001	0.000	0.000	0.000	0.000
480	A	534	PHE	0	-0.028	-0.040	58.014	0.001	0.001	0.000	0.000	0.000	0.000
481	A	535	ALA	0	0.006	0.012	53.798	0.000	0.000	0.000	0.000	0.000	0.000
482	A	536	ASP	-1	-0.790	-0.877	51.859	-0.031	-0.031	0.000	0.000	0.000	0.000
483	A	537	ASN	0	-0.023	-0.045	50.058	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	538	ASN	0	0.025	0.021	47.866	-0.004	-0.004	0.000	0.000	0.000	0.000
485	A	539	PRO	0	0.029	0.019	45.303	0.001	0.001	0.000	0.000	0.000	0.000
486	A	540	ALA	0	0.038	0.018	45.671	0.000	0.000	0.000	0.000	0.000	0.000
487	A	541	LEU	0	-0.020	-0.009	47.599	0.001	0.001	0.000	0.000	0.000	0.000
488	A	542	PHE	0	0.017	0.012	50.477	0.002	0.002	0.000	0.000	0.000	0.000
489	A	543	LYS	1	0.781	0.884	51.267	0.038	0.038	0.000	0.000	0.000	0.000
490	A	544	ALA	0	0.008	-0.003	52.949	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	545	VAL	0	0.003	0.002	54.939	0.001	0.001	0.000	0.000	0.000	0.000
492	A	546	LYS	1	0.846	0.925	57.289	0.029	0.029	0.000	0.000	0.000	0.000
493	A	547	VAL	0	-0.012	-0.012	59.657	0.001	0.001	0.000	0.000	0.000	0.000
494	A	548	ARG	1	0.983	1.006	61.745	0.025	0.025	0.000	0.000	0.000	0.000
495	A	549	PHE	0	-0.013	-0.005	58.398	0.001	0.001	0.000	0.000	0.000	0.000
496	A	550	SER	0	-0.055	-0.054	64.340	0.000	0.000	0.000	0.000	0.000	0.000
497	A	551	GLY	0	0.002	-0.011	66.553	0.001	0.001	0.000	0.000	0.000	0.000
498	A	552	PRO	0	0.003	0.021	64.970	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	553	VAL	0	0.030	0.009	62.033	0.001	0.001	0.000	0.000	0.000	0.000
500	A	554	ILE	0	0.001	0.002	62.827	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	555	PRO	0	-0.047	-0.024	58.641	0.000	0.000	0.000	0.000	0.000	0.000
502	A	556	GLY	0	0.071	0.042	60.697	0.001	0.001	0.000	0.000	0.000	0.000
503	A	557	GLN	0	-0.020	0.013	62.129	0.000	0.000	0.000	0.000	0.000	0.000
504	A	558	THR	0	0.001	-0.004	62.704	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	559	LEU	0	0.007	0.021	59.885	0.001	0.001	0.000	0.000	0.000	0.000
506	A	560	ARG	1	0.877	0.902	63.649	0.021	0.021	0.000	0.000	0.000	0.000
507	A	561	VAL	0	-0.011	0.004	60.714	0.000	0.000	0.000	0.000	0.000	0.000
508	A	562	ASP	-1	-0.769	-0.851	64.212	-0.021	-0.021	0.000	0.000	0.000	0.000
509	A	563	LEU	0	0.000	-0.013	61.215	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	564	TRP	0	-0.028	-0.027	65.675	0.000	0.000	0.000	0.000	0.000	0.000
511	A	565	LYS	1	0.900	0.956	61.050	0.024	0.024	0.000	0.000	0.000	0.000
512	A	566	GLN	0	-0.024	-0.029	65.020	0.002	0.002	0.000	0.000	0.000	0.000
513	A	567	GLY	0	0.037	0.027	64.598	0.000	0.000	0.000	0.000	0.000	0.000
514	A	568	THR	0	0.006	-0.007	58.851	0.000	0.000	0.000	0.000	0.000	0.000
515	A	569	ARG	1	0.846	0.913	60.029	0.027	0.027	0.000	0.000	0.000	0.000
516	A	570	ILE	0	-0.025	-0.011	60.008	0.001	0.001	0.000	0.000	0.000	0.000
517	A	571	ASN	0	0.038	0.016	62.404	-0.001	-0.001	0.000	0.000	0.000	0.000
518	A	572	PHE	0	-0.033	-0.024	60.049	0.000	0.000	0.000	0.000	0.000	0.000
519	A	573	ARG	1	0.810	0.900	65.023	0.021	0.021	0.000	0.000	0.000	0.000
520	A	574	THR	0	-0.004	-0.023	61.989	0.000	0.000	0.000	0.000	0.000	0.000
521	A	575	VAL	0	-0.012	-0.008	65.193	0.000	0.000	0.000	0.000	0.000	0.000
522	A	576	VAL	0	0.039	0.031	65.950	0.000	0.000	0.000	0.000	0.000	0.000
523	A	577	VAL	0	-0.002	-0.007	67.331	0.001	0.001	0.000	0.000	0.000	0.000
524	A	578	GLU	-1	-0.828	-0.915	67.245	-0.022	-0.022	0.000	0.000	0.000	0.000
525	A	579	THR	0	-0.039	-0.032	70.483	0.000	0.000	0.000	0.000	0.000	0.000
526	A	580	GLY	0	-0.006	0.014	72.155	0.000	0.000	0.000	0.000	0.000	0.000
527	A	581	LYS	1	0.837	0.909	70.587	0.023	0.023	0.000	0.000	0.000	0.000
528	A	582	GLU	-1	-0.815	-0.859	68.982	-0.023	-0.023	0.000	0.000	0.000	0.000
529	A	583	VAL	0	-0.029	-0.008	64.681	0.000	0.000	0.000	0.000	0.000	0.000
530	A	584	ILE	0	0.013	0.020	61.329	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	585	SER	0	-0.008	-0.046	64.982	0.001	0.001	0.000	0.000	0.000	0.000
532	A	586	GLY	0	-0.034	-0.012	66.446	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	587	ALA	0	0.041	0.035	62.490	0.000	0.000	0.000	0.000	0.000	0.000
534	A	588	TYR	0	-0.042	-0.048	61.366	0.001	0.001	0.000	0.000	0.000	0.000
535	A	589	VAL	0	-0.001	0.008	56.330	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	590	ASP	-1	-0.817	-0.862	57.632	-0.028	-0.028	0.000	0.000	0.000	0.000
537	A	591	LEU	0	-0.003	-0.008	55.407	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	592	LYS	1	0.823	0.906	47.589	0.043	0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:LEU)