FMO DATABASE

FMODB ID: 496GN

Calculation Name: 2QZU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QZU

Chain ID: A

ChEMBL ID:

UniProt ID: Q64XZ4

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	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	465
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9681617.458192
FMO2-HF: Nuclear repulsion	9492669.430162
FMO2-HF: Total energy	-188948.02803
FMO2-MP2: Total energy	-189494.108127

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:18:GLY)

Summations of interaction energy for fragment #1(A:18:GLY)

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.
-2.512	-0.927	0.003	-0.679	-0.91	0

Interaction energy analysis for fragmet #1(A:18:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.009

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].
3	A	20	GLN	0	-0.052	-0.020	3.366	-1.203	0.340	0.004	-0.671	-0.876
4	A	21	ALA	0	0.016	0.018	4.679	-0.883	-0.841	-0.001	-0.008	-0.034
5	A	22	GLN	0	0.011	0.006	5.925	0.192	0.192	0.000	0.000	0.000
6	A	23	GLU	-1	-0.973	-0.992	7.828	-0.088	-0.088	0.000	0.000	0.000
7	A	24	LYS	1	0.860	0.926	11.354	0.155	0.155	0.000	0.000	0.000
8	A	25	GLN	0	0.005	-0.004	12.189	0.091	0.091	0.000	0.000	0.000
9	A	26	PRO	0	-0.023	-0.017	15.626	0.008	0.008	0.000	0.000	0.000
10	A	27	THR	0	-0.003	-0.004	18.961	0.017	0.017	0.000	0.000	0.000
11	A	28	PRO	0	-0.038	0.005	18.860	-0.024	-0.024	0.000	0.000	0.000
12	A	29	ASN	0	0.039	0.034	15.547	0.014	0.014	0.000	0.000	0.000
13	A	30	LEU	0	-0.004	0.002	19.683	0.019	0.019	0.000	0.000	0.000
14	A	31	VAL	0	0.001	0.004	20.969	-0.008	-0.008	0.000	0.000	0.000
15	A	32	PHE	0	0.013	-0.006	23.744	0.011	0.011	0.000	0.000	0.000
16	A	33	ILE	0	0.001	-0.007	25.594	0.000	0.000	0.000	0.000	0.000
17	A	34	MET	0	-0.014	-0.003	29.202	0.009	0.009	0.000	0.000	0.000
18	A	35	ALA	0	0.007	0.020	32.915	-0.003	-0.003	0.000	0.000	0.000
19	A	36	ASP	-1	-0.771	-0.861	35.491	-0.071	-0.071	0.000	0.000	0.000
20	A	37	GLN	0	-0.039	0.004	38.716	0.002	0.002	0.000	0.000	0.000
21	A	38	TYR	0	0.028	0.010	36.888	0.000	0.000	0.000	0.000	0.000
22	A	39	ARG	1	0.797	0.859	40.607	0.058	0.058	0.000	0.000	0.000
23	A	40	GLY	0	-0.001	-0.006	40.931	-0.002	-0.002	0.000	0.000	0.000
24	A	41	ASP	-1	-0.805	-0.905	41.498	-0.058	-0.058	0.000	0.000	0.000
25	A	42	ALA	0	-0.031	0.007	42.031	0.001	0.001	0.000	0.000	0.000
26	A	43	ILE	0	0.012	-0.004	37.042	-0.004	-0.004	0.000	0.000	0.000
27	A	44	GLY	0	0.066	0.041	39.100	0.004	0.004	0.000	0.000	0.000
28	A	45	CYS	0	-0.100	-0.060	37.079	0.004	0.004	0.000	0.000	0.000
29	A	46	ILE	0	-0.104	-0.054	39.624	0.003	0.003	0.000	0.000	0.000
30	A	47	GLY	0	-0.037	-0.014	42.225	0.003	0.003	0.000	0.000	0.000
31	A	48	LYS	1	0.828	0.921	44.832	0.056	0.056	0.000	0.000	0.000
32	A	49	GLU	-1	-0.725	-0.801	45.368	-0.054	-0.054	0.000	0.000	0.000
33	A	50	PRO	0	-0.032	0.000	44.871	-0.002	-0.002	0.000	0.000	0.000
34	A	51	VAL	0	-0.015	0.000	40.803	0.000	0.000	0.000	0.000	0.000
35	A	52	LYS	1	0.929	0.952	39.255	0.061	0.061	0.000	0.000	0.000
36	A	53	THR	0	0.034	0.030	35.832	0.000	0.000	0.000	0.000	0.000
37	A	54	PRO	0	0.034	0.018	33.609	-0.001	-0.001	0.000	0.000	0.000
38	A	55	HIS	0	0.011	0.007	28.956	-0.009	-0.009	0.000	0.000	0.000
39	A	56	LEU	0	0.005	0.003	30.350	-0.006	-0.006	0.000	0.000	0.000
40	A	57	ASP	-1	-0.803	-0.900	32.464	-0.084	-0.084	0.000	0.000	0.000
41	A	58	LYS	1	0.829	0.907	27.950	0.131	0.131	0.000	0.000	0.000
42	A	59	LEU	0	0.039	0.031	26.558	-0.002	-0.002	0.000	0.000	0.000
43	A	60	ALA	0	0.005	-0.007	29.262	0.000	0.000	0.000	0.000	0.000
44	A	61	SER	0	-0.118	-0.069	30.712	0.003	0.003	0.000	0.000	0.000
45	A	62	GLU	-1	-0.813	-0.880	25.009	-0.164	-0.164	0.000	0.000	0.000
46	A	63	GLY	0	-0.002	-0.006	27.852	-0.008	-0.008	0.000	0.000	0.000
47	A	64	ILE	0	-0.023	0.000	30.022	0.009	0.009	0.000	0.000	0.000
48	A	65	ASN	0	0.025	0.006	33.309	-0.003	-0.003	0.000	0.000	0.000
49	A	66	PHE	0	0.018	-0.007	33.719	0.006	0.006	0.000	0.000	0.000
50	A	67	THR	0	-0.002	-0.010	38.260	0.000	0.000	0.000	0.000	0.000
51	A	68	ASN	0	-0.061	-0.024	41.462	0.003	0.003	0.000	0.000	0.000
52	A	69	ALA	0	-0.004	0.014	39.293	0.002	0.002	0.000	0.000	0.000
53	A	70	ILE	0	0.009	-0.004	41.313	0.002	0.002	0.000	0.000	0.000
54	A	71	SER	0	-0.004	-0.015	41.733	-0.003	-0.003	0.000	0.000	0.000
55	A	72	SER	0	0.009	-0.020	43.206	0.001	0.001	0.000	0.000	0.000
56	A	73	TYR	0	-0.015	-0.019	45.048	0.003	0.003	0.000	0.000	0.000
57	A	74	PRO	0	-0.005	0.012	45.014	-0.003	-0.003	0.000	0.000	0.000
58	A	75	VAL	0	0.008	-0.014	45.116	0.001	0.001	0.000	0.000	0.000
59	A	76	SER	0	0.031	0.006	41.716	-0.003	-0.003	0.000	0.000	0.000
60	A	77	SER	0	0.015	0.015	41.502	-0.001	-0.001	0.000	0.000	0.000
61	A	78	PRO	0	0.016	0.013	41.911	-0.002	-0.002	0.000	0.000	0.000
62	A	79	ALA	0	0.020	0.025	40.985	-0.001	-0.001	0.000	0.000	0.000
63	A	80	ARG	1	0.845	0.901	35.544	0.084	0.084	0.000	0.000	0.000
64	A	81	GLY	0	0.062	0.028	37.797	-0.003	-0.003	0.000	0.000	0.000
65	A	82	MET	0	-0.075	-0.019	39.723	0.001	0.001	0.000	0.000	0.000
66	A	83	LEU	0	-0.033	0.008	33.335	-0.001	-0.001	0.000	0.000	0.000
67	A	84	MET	0	-0.010	-0.009	32.130	-0.004	-0.004	0.000	0.000	0.000
68	A	85	THR	0	-0.008	-0.042	35.316	0.000	0.000	0.000	0.000	0.000
69	A	86	GLY	0	0.062	0.046	38.051	0.001	0.001	0.000	0.000	0.000
70	A	87	MET	0	-0.057	-0.012	38.726	0.005	0.005	0.000	0.000	0.000
71	A	88	TYR	0	0.040	0.002	42.439	-0.001	-0.001	0.000	0.000	0.000
72	A	89	PRO	0	0.009	-0.008	45.287	0.000	0.000	0.000	0.000	0.000
73	A	90	ILE	0	-0.011	0.002	46.843	0.000	0.000	0.000	0.000	0.000
74	A	91	GLY	0	0.019	0.016	46.138	0.001	0.001	0.000	0.000	0.000
75	A	92	SER	0	-0.002	-0.007	42.266	0.000	0.000	0.000	0.000	0.000
76	A	93	LYS	1	0.907	0.952	43.803	0.048	0.048	0.000	0.000	0.000
77	A	94	VAL	0	0.000	0.019	42.185	0.001	0.001	0.000	0.000	0.000
78	A	95	THR	0	0.027	-0.003	45.564	-0.001	-0.001	0.000	0.000	0.000
79	A	96	GLY	0	0.061	0.035	47.943	0.002	0.002	0.000	0.000	0.000
80	A	97	ASN	0	0.007	-0.014	45.766	-0.004	-0.004	0.000	0.000	0.000
81	A	98	CYS	0	-0.026	0.018	43.718	0.002	0.002	0.000	0.000	0.000
82	A	99	ASN	0	0.040	0.005	45.820	0.000	0.000	0.000	0.000	0.000
83	A	100	SER	0	0.036	0.001	48.154	0.001	0.001	0.000	0.000	0.000
84	A	101	GLU	-1	-0.951	-0.955	50.864	-0.038	-0.038	0.000	0.000	0.000
85	A	102	THR	0	0.011	-0.019	48.949	0.001	0.001	0.000	0.000	0.000
86	A	103	ALA	0	0.039	0.026	49.085	0.000	0.000	0.000	0.000	0.000
87	A	104	PRO	0	-0.058	-0.025	50.135	0.000	0.000	0.000	0.000	0.000
88	A	105	TYR	0	-0.018	-0.014	52.358	0.002	0.002	0.000	0.000	0.000
89	A	106	GLY	0	-0.016	0.005	48.784	0.000	0.000	0.000	0.000	0.000
90	A	107	VAL	0	-0.054	-0.016	46.768	-0.001	-0.001	0.000	0.000	0.000
91	A	108	GLU	-1	-0.813	-0.906	42.797	-0.059	-0.059	0.000	0.000	0.000
92	A	109	LEU	0	-0.022	0.008	36.398	0.002	0.002	0.000	0.000	0.000
93	A	110	SER	0	0.017	0.009	40.964	0.000	0.000	0.000	0.000	0.000
94	A	111	GLN	0	0.036	0.004	38.029	-0.002	-0.002	0.000	0.000	0.000
95	A	112	ASN	0	0.003	-0.009	37.836	-0.003	-0.003	0.000	0.000	0.000
96	A	113	ALA	0	-0.054	-0.009	38.617	0.001	0.001	0.000	0.000	0.000
97	A	114	ARG	1	0.855	0.912	30.889	0.078	0.078	0.000	0.000	0.000
98	A	115	CYS	0	-0.014	0.000	33.237	0.002	0.002	0.000	0.000	0.000
99	A	116	TRP	0	0.050	0.023	27.134	-0.005	-0.005	0.000	0.000	0.000
100	A	117	SER	0	-0.019	-0.029	28.104	-0.004	-0.004	0.000	0.000	0.000
101	A	118	ASP	-1	-0.790	-0.884	27.796	-0.094	-0.094	0.000	0.000	0.000
102	A	119	VAL	0	-0.023	-0.006	28.460	0.000	0.000	0.000	0.000	0.000
103	A	120	LEU	0	0.021	0.000	24.301	-0.002	-0.002	0.000	0.000	0.000
104	A	121	LYS	1	0.821	0.908	23.948	0.123	0.123	0.000	0.000	0.000
105	A	122	ASP	-1	-0.821	-0.885	24.366	-0.092	-0.092	0.000	0.000	0.000
106	A	123	GLN	0	-0.113	-0.040	23.865	0.002	0.002	0.000	0.000	0.000
107	A	124	GLY	0	0.003	0.007	20.629	-0.008	-0.008	0.000	0.000	0.000
108	A	125	TYR	0	-0.048	-0.032	19.142	-0.021	-0.021	0.000	0.000	0.000
109	A	126	ASN	0	-0.022	-0.012	17.224	0.008	0.008	0.000	0.000	0.000
110	A	127	MET	0	-0.021	0.001	19.381	-0.008	-0.008	0.000	0.000	0.000
111	A	128	GLY	0	-0.009	-0.009	22.698	0.000	0.000	0.000	0.000	0.000
112	A	129	TYR	0	-0.054	-0.044	23.869	0.003	0.003	0.000	0.000	0.000
113	A	130	ILE	0	-0.025	-0.014	23.864	0.003	0.003	0.000	0.000	0.000
114	A	131	GLY	0	0.026	0.017	28.329	0.001	0.001	0.000	0.000	0.000
115	A	132	LYS	1	0.809	0.901	31.944	0.078	0.078	0.000	0.000	0.000
116	A	133	TRP	0	0.012	0.033	32.858	-0.005	-0.005	0.000	0.000	0.000
117	A	134	HIS	0	-0.055	-0.034	35.765	0.001	0.001	0.000	0.000	0.000
118	A	135	LEU	0	0.028	0.019	36.604	0.003	0.003	0.000	0.000	0.000
119	A	136	ASP	-1	-0.746	-0.852	38.173	-0.073	-0.073	0.000	0.000	0.000
120	A	137	ALA	0	0.018	0.009	41.447	0.001	0.001	0.000	0.000	0.000
121	A	138	PRO	0	-0.053	-0.024	45.020	0.000	0.000	0.000	0.000	0.000
122	A	139	TYR	0	-0.005	0.002	42.832	0.003	0.003	0.000	0.000	0.000
123	A	140	LYS	1	0.883	0.961	47.830	0.037	0.037	0.000	0.000	0.000
124	A	141	PRO	0	0.035	0.012	48.295	0.001	0.001	0.000	0.000	0.000
125	A	142	TYR	0	0.052	0.003	47.211	-0.001	-0.001	0.000	0.000	0.000
126	A	143	VAL	0	0.040	0.041	41.834	0.001	0.001	0.000	0.000	0.000
127	A	144	ASP	-1	-0.823	-0.890	44.852	-0.048	-0.048	0.000	0.000	0.000
128	A	145	THR	0	0.028	0.019	41.721	-0.002	-0.002	0.000	0.000	0.000
129	A	146	TYR	0	0.055	0.006	43.890	0.001	0.001	0.000	0.000	0.000
130	A	147	ASN	0	-0.059	-0.022	43.553	0.002	0.002	0.000	0.000	0.000
131	A	148	ASN	0	-0.003	-0.016	45.064	0.000	0.000	0.000	0.000	0.000
132	A	149	ARG	1	0.819	0.899	48.736	0.048	0.048	0.000	0.000	0.000
133	A	150	GLY	0	0.022	0.012	51.920	0.000	0.000	0.000	0.000	0.000
134	A	151	LYS	1	0.848	0.915	54.953	0.037	0.037	0.000	0.000	0.000
135	A	152	VAL	0	-0.031	-0.028	51.112	0.001	0.001	0.000	0.000	0.000
136	A	153	ALA	0	0.008	0.032	48.374	-0.001	-0.001	0.000	0.000	0.000
137	A	154	TRP	0	0.036	-0.011	45.777	0.000	0.000	0.000	0.000	0.000
138	A	155	ASN	0	-0.004	-0.010	40.684	-0.005	-0.005	0.000	0.000	0.000
139	A	156	GLU	-1	-0.754	-0.834	41.447	-0.055	-0.055	0.000	0.000	0.000
140	A	157	TRP	0	0.015	0.001	35.249	-0.002	-0.002	0.000	0.000	0.000
141	A	158	CYS	0	-0.034	-0.006	34.880	0.002	0.002	0.000	0.000	0.000
142	A	159	PRO	0	-0.006	0.013	34.916	-0.006	-0.006	0.000	0.000	0.000
143	A	160	PRO	0	0.055	0.000	31.475	-0.002	-0.002	0.000	0.000	0.000
144	A	161	GLU	-1	-0.869	-0.934	32.692	-0.073	-0.073	0.000	0.000	0.000
145	A	162	ARG	1	0.737	0.834	35.029	0.067	0.067	0.000	0.000	0.000
146	A	163	ARG	1	0.856	0.918	29.896	0.100	0.100	0.000	0.000	0.000
147	A	164	HIS	1	0.776	0.881	30.973	0.074	0.074	0.000	0.000	0.000
148	A	165	GLY	0	0.101	0.051	28.175	-0.003	-0.003	0.000	0.000	0.000
149	A	166	PHE	0	-0.012	-0.005	26.015	-0.011	-0.011	0.000	0.000	0.000
150	A	167	ASP	-1	-0.817	-0.885	23.293	-0.138	-0.138	0.000	0.000	0.000
151	A	168	HIS	0	-0.031	-0.007	22.125	0.002	0.002	0.000	0.000	0.000
152	A	169	TRP	0	0.033	-0.012	24.264	0.000	0.000	0.000	0.000	0.000
153	A	170	ILE	0	-0.002	-0.012	25.112	0.002	0.002	0.000	0.000	0.000
154	A	171	ALA	0	0.019	0.017	29.033	-0.002	-0.002	0.000	0.000	0.000
155	A	172	TYR	0	0.017	0.017	32.271	0.007	0.007	0.000	0.000	0.000
156	A	173	GLY	0	0.054	0.038	36.055	-0.002	-0.002	0.000	0.000	0.000
157	A	174	THR	0	0.023	-0.024	38.941	-0.003	-0.003	0.000	0.000	0.000
158	A	175	TYR	0	-0.022	-0.025	39.652	0.005	0.005	0.000	0.000	0.000
159	A	176	ASP	-1	-0.833	-0.911	40.397	-0.070	-0.070	0.000	0.000	0.000
160	A	177	TYR	0	0.021	0.032	42.301	0.000	0.000	0.000	0.000	0.000
161	A	178	HIS	0	0.022	-0.018	38.785	-0.005	-0.005	0.000	0.000	0.000
162	A	179	LEU	0	-0.011	0.000	38.165	-0.005	-0.005	0.000	0.000	0.000
163	A	180	LYS	1	0.909	0.973	38.627	0.065	0.065	0.000	0.000	0.000
164	A	181	PRO	0	0.016	0.035	35.248	0.004	0.004	0.000	0.000	0.000
165	A	182	MET	0	-0.040	-0.017	36.427	0.000	0.000	0.000	0.000	0.000
166	A	183	TYR	0	-0.042	-0.057	32.087	-0.002	-0.002	0.000	0.000	0.000
167	A	184	TRP	0	-0.016	0.005	33.343	0.003	0.003	0.000	0.000	0.000
168	A	185	ASN	0	-0.011	-0.004	28.278	-0.005	-0.005	0.000	0.000	0.000
169	A	186	THR	0	0.054	0.020	26.050	0.005	0.005	0.000	0.000	0.000
170	A	187	THR	0	-0.004	-0.005	27.971	0.004	0.004	0.000	0.000	0.000
171	A	188	ALA	0	-0.032	0.012	30.592	0.006	0.006	0.000	0.000	0.000
172	A	189	PRO	0	0.033	0.010	33.557	0.000	0.000	0.000	0.000	0.000
173	A	190	ARG	1	0.825	0.880	36.942	0.054	0.054	0.000	0.000	0.000
174	A	191	ASP	-1	-0.884	-0.954	39.462	-0.057	-0.057	0.000	0.000	0.000
175	A	192	SER	0	-0.088	-0.042	36.952	0.002	0.002	0.000	0.000	0.000
176	A	193	PHE	0	-0.022	0.015	35.967	-0.005	-0.005	0.000	0.000	0.000
177	A	194	TYR	0	-0.023	-0.029	29.636	0.002	0.002	0.000	0.000	0.000
178	A	195	TYR	0	-0.004	-0.015	36.048	-0.002	-0.002	0.000	0.000	0.000
179	A	196	VAL	0	0.016	0.009	32.239	-0.002	-0.002	0.000	0.000	0.000
180	A	197	ASN	0	-0.038	-0.025	35.228	0.004	0.004	0.000	0.000	0.000
181	A	198	GLN	0	0.002	-0.017	30.314	-0.004	-0.004	0.000	0.000	0.000
182	A	199	TRP	0	-0.009	0.000	34.881	0.000	0.000	0.000	0.000	0.000
183	A	200	GLY	0	0.054	0.025	33.614	-0.006	-0.006	0.000	0.000	0.000
184	A	201	PRO	0	0.036	0.004	31.984	-0.007	-0.007	0.000	0.000	0.000
185	A	202	GLU	-1	-0.811	-0.879	30.187	-0.113	-0.113	0.000	0.000	0.000
186	A	203	TYR	0	0.025	0.033	28.783	-0.014	-0.014	0.000	0.000	0.000
187	A	204	GLU	-1	-0.778	-0.900	27.689	-0.125	-0.125	0.000	0.000	0.000
188	A	205	ALA	0	0.034	0.018	26.122	-0.013	-0.013	0.000	0.000	0.000
189	A	206	SER	0	-0.017	-0.016	24.275	-0.019	-0.019	0.000	0.000	0.000
190	A	207	LYS	1	0.783	0.880	22.984	0.166	0.166	0.000	0.000	0.000
191	A	208	ALA	0	0.015	0.006	22.207	-0.017	-0.017	0.000	0.000	0.000
192	A	209	ILE	0	0.005	0.005	19.359	-0.026	-0.026	0.000	0.000	0.000
193	A	210	GLU	-1	-0.851	-0.895	18.247	-0.248	-0.248	0.000	0.000	0.000
194	A	211	TYR	0	0.001	0.006	17.270	-0.036	-0.036	0.000	0.000	0.000
195	A	212	ILE	0	0.019	0.003	16.353	-0.034	-0.034	0.000	0.000	0.000
196	A	213	ASN	0	-0.003	0.005	14.066	-0.079	-0.079	0.000	0.000	0.000
197	A	214	GLY	0	-0.031	-0.007	12.383	-0.104	-0.104	0.000	0.000	0.000
198	A	215	GLN	0	-0.053	-0.032	12.570	-0.013	-0.013	0.000	0.000	0.000
199	A	216	LYS	1	0.878	0.931	8.487	0.896	0.896	0.000	0.000	0.000
200	A	217	ASP	-1	-0.863	-0.919	6.416	-0.898	-0.898	0.000	0.000	0.000
201	A	218	GLN	0	-0.022	-0.010	7.442	0.110	0.110	0.000	0.000	0.000
202	A	219	LYS	1	0.855	0.927	9.362	0.615	0.615	0.000	0.000	0.000
203	A	220	GLN	0	-0.050	-0.022	10.583	0.066	0.066	0.000	0.000	0.000
204	A	221	PRO	0	0.038	0.038	14.270	-0.046	-0.046	0.000	0.000	0.000
205	A	222	PHE	0	-0.011	-0.007	15.400	0.015	0.015	0.000	0.000	0.000
206	A	223	ALA	0	0.023	0.001	18.628	0.007	0.007	0.000	0.000	0.000
207	A	224	LEU	0	-0.065	-0.029	21.098	0.001	0.001	0.000	0.000	0.000
208	A	225	VAL	0	-0.014	0.001	23.384	0.005	0.005	0.000	0.000	0.000
209	A	226	VAL	0	-0.011	-0.008	25.445	-0.003	-0.003	0.000	0.000	0.000
210	A	227	SER	0	-0.049	-0.036	28.198	0.007	0.007	0.000	0.000	0.000
211	A	228	MET	0	0.042	0.022	29.269	0.005	0.005	0.000	0.000	0.000
212	A	229	ASN	0	-0.023	-0.028	33.666	0.005	0.005	0.000	0.000	0.000
213	A	230	PRO	0	0.006	0.015	36.224	0.003	0.003	0.000	0.000	0.000
214	A	231	PRO	0	-0.025	-0.011	37.291	-0.005	-0.005	0.000	0.000	0.000
215	A	232	HIS	1	0.882	0.944	40.473	0.072	0.072	0.000	0.000	0.000
216	A	233	THR	0	-0.025	-0.023	42.481	0.000	0.000	0.000	0.000	0.000
217	A	234	GLY	0	0.051	0.058	44.116	-0.002	-0.002	0.000	0.000	0.000
218	A	235	TYR	0	0.031	-0.019	44.072	-0.003	-0.003	0.000	0.000	0.000
219	A	236	GLU	-1	-0.854	-0.942	44.752	-0.057	-0.057	0.000	0.000	0.000
220	A	237	LEU	0	-0.110	-0.025	42.810	-0.001	-0.001	0.000	0.000	0.000
221	A	238	VAL	0	0.034	0.004	39.335	-0.005	-0.005	0.000	0.000	0.000
222	A	239	PRO	0	-0.003	-0.008	37.041	0.004	0.004	0.000	0.000	0.000
223	A	240	ASP	-1	-0.777	-0.890	40.339	-0.060	-0.060	0.000	0.000	0.000
224	A	241	ARG	1	0.836	0.914	33.593	0.098	0.098	0.000	0.000	0.000
225	A	242	TYR	0	-0.090	-0.065	33.819	0.001	0.001	0.000	0.000	0.000
226	A	243	LYS	1	0.846	0.921	40.643	0.061	0.061	0.000	0.000	0.000
227	A	244	GLU	-1	-0.935	-0.970	43.651	-0.053	-0.053	0.000	0.000	0.000
228	A	245	ILE	0	-0.072	-0.027	39.250	0.002	0.002	0.000	0.000	0.000
229	A	246	TYR	0	-0.032	-0.030	41.159	0.002	0.002	0.000	0.000	0.000
230	A	247	LYS	1	0.933	0.985	46.740	0.049	0.049	0.000	0.000	0.000
231	A	248	ASP	-1	-0.876	-0.952	49.340	-0.042	-0.042	0.000	0.000	0.000
232	A	249	LEU	0	-0.061	-0.013	48.015	0.001	0.001	0.000	0.000	0.000
233	A	250	ASP	-1	-0.839	-0.913	50.710	-0.036	-0.036	0.000	0.000	0.000
234	A	251	VAL	0	0.008	-0.015	52.209	-0.001	-0.001	0.000	0.000	0.000
235	A	252	GLU	-1	-0.798	-0.874	54.146	-0.035	-0.035	0.000	0.000	0.000
236	A	253	ALA	0	-0.023	-0.008	54.643	0.000	0.000	0.000	0.000	0.000
237	A	254	LEU	0	-0.036	-0.020	50.164	0.000	0.000	0.000	0.000	0.000
238	A	255	CYS	0	-0.037	-0.002	53.592	-0.001	-0.001	0.000	0.000	0.000
239	A	256	LYS	1	0.946	0.978	56.474	0.033	0.033	0.000	0.000	0.000
240	A	257	GLY	0	-0.031	-0.021	56.520	-0.001	-0.001	0.000	0.000	0.000
241	A	258	ARG	1	0.831	0.886	50.953	0.043	0.043	0.000	0.000	0.000
242	A	259	PRO	0	-0.012	-0.001	57.400	0.000	0.000	0.000	0.000	0.000
243	A	260	ASP	-1	-0.736	-0.849	54.822	-0.040	-0.040	0.000	0.000	0.000
244	A	261	ILE	0	-0.034	-0.007	53.707	-0.001	-0.001	0.000	0.000	0.000
245	A	262	PRO	0	0.024	0.030	57.879	0.001	0.001	0.000	0.000	0.000
246	A	263	ALA	0	0.026	0.014	60.445	-0.001	-0.001	0.000	0.000	0.000
247	A	264	LYS	1	0.907	0.948	60.630	0.033	0.033	0.000	0.000	0.000
248	A	265	GLY	0	-0.051	-0.030	62.801	0.001	0.001	0.000	0.000	0.000
249	A	266	THR	0	-0.020	-0.014	62.777	0.000	0.000	0.000	0.000	0.000
250	A	267	GLU	-1	-0.888	-0.952	61.659	-0.033	-0.033	0.000	0.000	0.000
251	A	268	MET	0	-0.034	-0.005	57.990	-0.002	-0.002	0.000	0.000	0.000
252	A	269	GLY	0	0.015	0.022	57.687	-0.001	-0.001	0.000	0.000	0.000
253	A	270	ASP	-1	-0.787	-0.899	58.098	-0.035	-0.035	0.000	0.000	0.000
254	A	271	TYR	0	-0.030	0.010	51.677	-0.002	-0.002	0.000	0.000	0.000
255	A	272	PHE	0	0.049	0.034	50.936	-0.002	-0.002	0.000	0.000	0.000
256	A	273	ARG	1	0.759	0.815	52.925	0.034	0.034	0.000	0.000	0.000
257	A	274	ASN	0	-0.057	-0.023	54.025	0.000	0.000	0.000	0.000	0.000
258	A	275	ASN	0	-0.051	-0.037	49.840	-0.002	-0.002	0.000	0.000	0.000
259	A	276	ILE	0	0.005	0.012	47.718	-0.003	-0.003	0.000	0.000	0.000
260	A	277	ARG	1	0.868	0.922	47.325	0.043	0.043	0.000	0.000	0.000
261	A	278	ASN	0	0.025	0.003	45.628	-0.003	-0.003	0.000	0.000	0.000
262	A	279	TYR	0	-0.003	-0.001	43.190	-0.003	-0.003	0.000	0.000	0.000
263	A	280	TYR	0	-0.013	-0.054	42.665	-0.003	-0.003	0.000	0.000	0.000
264	A	281	ALA	0	0.001	0.015	41.346	-0.004	-0.004	0.000	0.000	0.000
265	A	282	CYS	0	-0.050	-0.015	39.712	-0.005	-0.005	0.000	0.000	0.000
266	A	283	ILE	0	0.032	0.017	37.955	-0.006	-0.006	0.000	0.000	0.000
267	A	284	THR	0	-0.013	0.000	36.712	-0.003	-0.003	0.000	0.000	0.000
268	A	285	GLY	0	0.054	0.012	35.564	-0.005	-0.005	0.000	0.000	0.000
269	A	286	VAL	0	-0.030	-0.027	33.410	-0.008	-0.008	0.000	0.000	0.000
270	A	287	ASP	-1	-0.776	-0.896	32.137	-0.115	-0.115	0.000	0.000	0.000
271	A	288	GLU	-1	-0.796	-0.871	31.046	-0.114	-0.114	0.000	0.000	0.000
272	A	289	ASN	0	-0.011	-0.024	28.947	-0.017	-0.017	0.000	0.000	0.000
273	A	290	VAL	0	0.000	0.011	27.486	-0.013	-0.013	0.000	0.000	0.000
274	A	291	GLY	0	0.042	0.010	26.496	-0.014	-0.014	0.000	0.000	0.000
275	A	292	ARG	1	0.821	0.898	24.877	0.148	0.148	0.000	0.000	0.000
276	A	293	ILE	0	0.001	0.003	22.674	-0.021	-0.021	0.000	0.000	0.000
277	A	294	ILE	0	-0.021	-0.009	21.538	-0.026	-0.026	0.000	0.000	0.000
278	A	295	GLU	-1	-0.944	-0.966	21.002	-0.228	-0.228	0.000	0.000	0.000
279	A	296	ALA	0	0.029	0.018	18.503	-0.032	-0.032	0.000	0.000	0.000
280	A	297	LEU	0	-0.020	-0.007	16.847	-0.056	-0.056	0.000	0.000	0.000
281	A	298	LYS	1	0.831	0.902	16.465	0.164	0.164	0.000	0.000	0.000
282	A	299	GLN	0	-0.041	-0.002	14.376	0.005	0.005	0.000	0.000	0.000
283	A	300	ASN	0	-0.064	-0.052	12.398	-0.175	-0.175	0.000	0.000	0.000
284	A	301	ASN	0	-0.005	0.010	11.086	-0.028	-0.028	0.000	0.000	0.000
285	A	302	LEU	0	0.008	0.007	12.522	0.003	0.003	0.000	0.000	0.000
286	A	303	PHE	0	-0.006	0.007	15.422	0.048	0.048	0.000	0.000	0.000
287	A	304	ASP	-1	-0.835	-0.932	17.897	-0.256	-0.256	0.000	0.000	0.000
288	A	305	ASN	0	0.022	0.009	16.624	0.058	0.058	0.000	0.000	0.000
289	A	306	THR	0	-0.032	-0.043	18.025	-0.012	-0.012	0.000	0.000	0.000
290	A	307	ILE	0	-0.011	0.009	20.398	0.014	0.014	0.000	0.000	0.000
291	A	308	VAL	0	-0.024	-0.016	22.945	-0.005	-0.005	0.000	0.000	0.000
292	A	309	VAL	0	0.003	-0.005	25.430	0.013	0.013	0.000	0.000	0.000
293	A	310	PHE	0	0.021	0.016	29.019	-0.004	-0.004	0.000	0.000	0.000
294	A	311	THR	0	-0.019	-0.036	31.425	0.008	0.008	0.000	0.000	0.000
295	A	312	SER	0	-0.012	-0.043	34.728	-0.001	-0.001	0.000	0.000	0.000
296	A	313	ASP	-1	-0.710	-0.854	37.418	-0.076	-0.076	0.000	0.000	0.000
297	A	314	HIS	0	-0.079	-0.019	39.658	0.008	0.008	0.000	0.000	0.000
298	A	315	GLY	0	0.073	0.053	42.347	-0.003	-0.003	0.000	0.000	0.000
299	A	316	ILE	0	-0.106	-0.073	44.671	0.000	0.000	0.000	0.000	0.000
300	A	317	CYS	0	-0.040	-0.027	47.699	0.000	0.000	0.000	0.000	0.000
301	A	318	MET	0	-0.071	-0.023	48.610	0.000	0.000	0.000	0.000	0.000
302	A	319	GLY	0	0.034	0.005	51.820	0.001	0.001	0.000	0.000	0.000
303	A	320	ALA	0	0.003	0.005	53.582	0.002	0.002	0.000	0.000	0.000
304	A	321	HIS	1	0.804	0.850	54.766	0.039	0.039	0.000	0.000	0.000
305	A	322	GLU	-1	-0.878	-0.940	58.042	-0.033	-0.033	0.000	0.000	0.000
306	A	323	ASN	0	-0.060	-0.024	54.680	0.000	0.000	0.000	0.000	0.000
307	A	324	ALA	0	0.055	0.021	54.144	-0.001	-0.001	0.000	0.000	0.000
308	A	325	GLY	0	0.003	-0.013	50.607	-0.002	-0.002	0.000	0.000	0.000
309	A	326	LYS	1	0.828	0.888	45.104	0.060	0.060	0.000	0.000	0.000
310	A	327	ASP	-1	-0.881	-0.939	48.968	-0.046	-0.046	0.000	0.000	0.000
311	A	328	ILE	0	-0.018	0.001	50.504	0.002	0.002	0.000	0.000	0.000
312	A	329	PHE	0	0.050	-0.002	50.942	-0.002	-0.002	0.000	0.000	0.000
313	A	330	TYR	0	0.004	0.019	52.124	0.000	0.000	0.000	0.000	0.000
314	A	331	GLU	-1	-0.701	-0.830	49.378	-0.051	-0.051	0.000	0.000	0.000
315	A	332	GLU	-1	-0.831	-0.872	48.113	-0.047	-0.047	0.000	0.000	0.000
316	A	333	SER	0	-0.029	-0.030	47.471	-0.003	-0.003	0.000	0.000	0.000
317	A	334	MET	0	-0.021	0.003	46.252	-0.002	-0.002	0.000	0.000	0.000
318	A	335	ARG	1	0.839	0.918	41.586	0.060	0.060	0.000	0.000	0.000
319	A	336	ILE	0	-0.041	0.006	38.557	0.000	0.000	0.000	0.000	0.000
320	A	337	PRO	0	-0.013	0.008	36.536	0.001	0.001	0.000	0.000	0.000
321	A	338	MET	0	0.021	0.006	35.114	-0.004	-0.004	0.000	0.000	0.000
322	A	339	ILE	0	-0.033	0.003	30.803	0.004	0.004	0.000	0.000	0.000
323	A	340	LEU	0	0.021	0.017	28.539	-0.005	-0.005	0.000	0.000	0.000
324	A	341	SER	0	0.036	0.013	25.173	0.007	0.007	0.000	0.000	0.000
325	A	342	TRP	0	0.062	0.015	21.424	0.001	0.001	0.000	0.000	0.000
326	A	343	PRO	0	-0.002	0.011	22.071	0.014	0.014	0.000	0.000	0.000
327	A	344	ASP	-1	-0.836	-0.896	19.025	-0.225	-0.225	0.000	0.000	0.000
328	A	345	GLN	0	-0.092	-0.040	22.489	0.009	0.009	0.000	0.000	0.000
329	A	346	ILE	0	-0.043	-0.010	25.772	0.014	0.014	0.000	0.000	0.000
330	A	347	LYS	1	0.941	0.980	28.009	0.074	0.074	0.000	0.000	0.000
331	A	348	PRO	0	0.001	-0.002	29.010	0.004	0.004	0.000	0.000	0.000
332	A	349	ARG	1	0.783	0.893	31.723	0.088	0.088	0.000	0.000	0.000
333	A	350	LYS	1	0.945	0.977	35.337	0.064	0.064	0.000	0.000	0.000
334	A	351	SER	0	-0.030	-0.030	37.644	-0.001	-0.001	0.000	0.000	0.000
335	A	352	ASP	-1	-0.765	-0.869	37.783	-0.065	-0.065	0.000	0.000	0.000
336	A	353	PRO	0	-0.061	-0.034	39.823	-0.001	-0.001	0.000	0.000	0.000
337	A	354	LEU	0	0.024	0.023	38.026	0.003	0.003	0.000	0.000	0.000
338	A	355	MET	0	-0.017	0.022	41.288	-0.002	-0.002	0.000	0.000	0.000
339	A	356	ILE	0	0.027	0.011	35.801	0.002	0.002	0.000	0.000	0.000
340	A	357	ALA	0	0.001	-0.004	40.174	0.000	0.000	0.000	0.000	0.000
341	A	358	PHE	0	0.031	0.003	35.766	-0.003	-0.003	0.000	0.000	0.000
342	A	359	ALA	0	0.011	-0.009	36.961	-0.004	-0.004	0.000	0.000	0.000
343	A	360	ASP	-1	-0.717	-0.855	38.015	-0.065	-0.065	0.000	0.000	0.000
344	A	361	LEU	0	-0.023	-0.018	32.498	-0.002	-0.002	0.000	0.000	0.000
345	A	362	TYR	0	0.010	0.012	32.583	-0.006	-0.006	0.000	0.000	0.000
346	A	363	PRO	0	-0.003	-0.006	32.638	-0.005	-0.005	0.000	0.000	0.000
347	A	364	THR	0	0.012	0.003	32.785	-0.001	-0.001	0.000	0.000	0.000
348	A	365	LEU	0	-0.008	-0.019	28.361	-0.003	-0.003	0.000	0.000	0.000
349	A	366	LEU	0	0.054	0.023	28.544	-0.006	-0.006	0.000	0.000	0.000
350	A	367	SER	0	-0.020	-0.039	28.880	-0.002	-0.002	0.000	0.000	0.000
351	A	368	MET	0	-0.085	-0.037	28.114	0.002	0.002	0.000	0.000	0.000
352	A	369	MET	0	-0.068	-0.023	24.299	-0.006	-0.006	0.000	0.000	0.000
353	A	370	GLY	0	0.030	0.025	24.677	-0.006	-0.006	0.000	0.000	0.000
354	A	371	PHE	0	-0.010	-0.024	22.835	0.007	0.007	0.000	0.000	0.000
355	A	372	SER	0	0.016	0.005	28.697	0.006	0.006	0.000	0.000	0.000
356	A	373	LYS	1	0.848	0.903	30.359	0.070	0.070	0.000	0.000	0.000
357	A	374	GLU	-1	-0.880	-0.929	28.930	-0.074	-0.074	0.000	0.000	0.000
358	A	375	ILE	0	-0.055	-0.005	32.381	-0.002	-0.002	0.000	0.000	0.000
359	A	376	PRO	0	-0.030	-0.014	34.636	0.005	0.005	0.000	0.000	0.000
360	A	377	GLU	-1	-0.897	-0.949	37.589	-0.046	-0.046	0.000	0.000	0.000
361	A	378	THR	0	-0.052	-0.039	39.890	0.002	0.002	0.000	0.000	0.000
362	A	379	VAL	0	-0.029	0.000	36.881	0.000	0.000	0.000	0.000	0.000
363	A	380	GLN	0	-0.034	-0.023	40.336	0.001	0.001	0.000	0.000	0.000
364	A	381	THR	0	-0.091	-0.050	38.844	0.002	0.002	0.000	0.000	0.000
365	A	382	PHE	0	-0.034	-0.025	40.658	0.002	0.002	0.000	0.000	0.000
366	A	383	ASP	-1	-0.720	-0.804	35.474	-0.079	-0.079	0.000	0.000	0.000
367	A	384	LEU	0	-0.054	-0.042	36.839	0.004	0.004	0.000	0.000	0.000
368	A	385	SER	0	0.015	-0.014	32.492	-0.001	-0.001	0.000	0.000	0.000
369	A	386	ASN	0	-0.013	-0.007	33.579	-0.003	-0.003	0.000	0.000	0.000
370	A	387	GLU	-1	-0.814	-0.890	35.640	-0.060	-0.060	0.000	0.000	0.000
371	A	388	VAL	0	0.001	0.007	31.824	0.000	0.000	0.000	0.000	0.000
372	A	389	LEU	0	0.021	0.013	28.780	-0.003	-0.003	0.000	0.000	0.000
373	A	390	THR	0	-0.037	-0.032	32.368	0.001	0.001	0.000	0.000	0.000
374	A	391	GLY	0	-0.002	0.001	35.146	0.002	0.002	0.000	0.000	0.000
375	A	392	LYS	1	0.787	0.903	37.458	0.055	0.055	0.000	0.000	0.000
376	A	393	ASN	0	0.021	-0.013	40.265	0.001	0.001	0.000	0.000	0.000
377	A	394	LYS	1	0.955	0.983	42.891	0.052	0.052	0.000	0.000	0.000
378	A	395	LYS	1	0.925	0.946	44.689	0.045	0.045	0.000	0.000	0.000
379	A	396	ASP	-1	-0.886	-0.927	47.552	-0.043	-0.043	0.000	0.000	0.000
380	A	397	LEU	0	-0.066	-0.022	42.827	0.001	0.001	0.000	0.000	0.000
381	A	398	VAL	0	-0.029	-0.020	47.021	0.001	0.001	0.000	0.000	0.000
382	A	399	GLN	0	-0.040	-0.027	42.370	0.001	0.001	0.000	0.000	0.000
383	A	400	PRO	0	-0.003	0.009	46.351	0.002	0.002	0.000	0.000	0.000
384	A	401	TYR	0	0.018	0.009	48.313	-0.001	-0.001	0.000	0.000	0.000
385	A	402	TYR	0	-0.017	-0.032	47.934	0.001	0.001	0.000	0.000	0.000
386	A	403	PHE	0	0.009	0.026	50.715	0.000	0.000	0.000	0.000	0.000
387	A	404	VAL	0	-0.036	-0.024	51.292	0.002	0.002	0.000	0.000	0.000
388	A	405	LYS	1	0.929	1.001	53.145	0.032	0.032	0.000	0.000	0.000
389	A	406	PHE	0	0.019	-0.008	52.148	0.001	0.001	0.000	0.000	0.000
390	A	407	ASP	-1	-0.852	-0.929	53.819	-0.035	-0.035	0.000	0.000	0.000
391	A	408	ASN	0	-0.067	-0.063	57.025	0.001	0.001	0.000	0.000	0.000
392	A	409	HIS	0	0.002	-0.008	53.099	-0.001	-0.001	0.000	0.000	0.000
393	A	410	ALA	0	-0.010	0.013	56.981	0.000	0.000	0.000	0.000	0.000
394	A	411	THR	0	-0.017	-0.005	59.216	0.001	0.001	0.000	0.000	0.000
395	A	412	GLY	0	-0.013	-0.005	56.828	-0.001	-0.001	0.000	0.000	0.000
396	A	413	TYR	0	0.010	-0.004	55.177	0.002	0.002	0.000	0.000	0.000
397	A	414	ARG	1	0.803	0.893	53.280	0.038	0.038	0.000	0.000	0.000
398	A	415	GLY	0	0.027	-0.001	53.381	0.002	0.002	0.000	0.000	0.000
399	A	416	LEU	0	-0.064	-0.023	51.664	-0.001	-0.001	0.000	0.000	0.000
400	A	417	ARG	1	0.833	0.880	46.820	0.052	0.052	0.000	0.000	0.000
401	A	418	THR	0	0.056	0.017	49.982	-0.001	-0.001	0.000	0.000	0.000
402	A	419	ASP	-1	-0.898	-0.959	49.386	-0.041	-0.041	0.000	0.000	0.000
403	A	420	ARG	1	0.797	0.878	50.697	0.032	0.032	0.000	0.000	0.000
404	A	421	TYR	0	0.009	-0.007	54.176	0.001	0.001	0.000	0.000	0.000
405	A	422	THR	0	0.003	0.013	52.880	-0.002	-0.002	0.000	0.000	0.000
406	A	423	TYR	0	-0.030	-0.040	54.964	0.002	0.002	0.000	0.000	0.000
407	A	424	ALA	0	0.026	0.006	55.789	-0.002	-0.002	0.000	0.000	0.000
408	A	425	VAL	0	-0.012	0.003	57.666	0.001	0.001	0.000	0.000	0.000
409	A	426	HIS	0	0.010	0.001	58.895	-0.001	-0.001	0.000	0.000	0.000
410	A	427	ALA	0	-0.009	0.010	60.767	0.001	0.001	0.000	0.000	0.000
411	A	428	THR	0	0.040	-0.008	61.732	-0.002	-0.002	0.000	0.000	0.000
412	A	429	ASP	-1	-0.902	-0.948	63.412	-0.027	-0.027	0.000	0.000	0.000
413	A	430	GLY	0	-0.009	-0.013	63.158	0.001	0.001	0.000	0.000	0.000
414	A	431	LYS	1	0.843	0.918	64.147	0.025	0.025	0.000	0.000	0.000
415	A	432	ILE	0	-0.028	-0.027	62.491	0.000	0.000	0.000	0.000	0.000
416	A	433	ASP	-1	-0.843	-0.907	64.534	-0.027	-0.027	0.000	0.000	0.000
417	A	434	ASN	0	-0.028	-0.006	63.322	0.001	0.001	0.000	0.000	0.000
418	A	435	VAL	0	-0.026	-0.009	62.750	-0.001	-0.001	0.000	0.000	0.000
419	A	436	ILE	0	-0.011	0.003	59.588	0.001	0.001	0.000	0.000	0.000
420	A	437	LEU	0	-0.034	-0.020	59.126	-0.001	-0.001	0.000	0.000	0.000
421	A	438	PHE	0	0.049	0.038	57.254	0.001	0.001	0.000	0.000	0.000
422	A	439	ASP	-1	-0.761	-0.854	57.816	-0.033	-0.033	0.000	0.000	0.000
423	A	440	ARG	1	0.854	0.905	50.731	0.044	0.044	0.000	0.000	0.000
424	A	441	THR	0	-0.043	-0.012	55.432	-0.001	-0.001	0.000	0.000	0.000
425	A	442	ASN	0	-0.082	-0.059	56.907	0.000	0.000	0.000	0.000	0.000
426	A	443	ASP	-1	-0.809	-0.895	59.077	-0.033	-0.033	0.000	0.000	0.000
427	A	444	PRO	0	0.009	0.015	54.605	-0.001	-0.001	0.000	0.000	0.000
428	A	445	HIS	0	-0.014	-0.001	54.524	-0.002	-0.002	0.000	0.000	0.000
429	A	446	GLU	-1	-0.825	-0.909	54.156	-0.041	-0.041	0.000	0.000	0.000
430	A	447	MET	0	-0.008	-0.003	58.075	0.000	0.000	0.000	0.000	0.000
431	A	448	ASN	0	-0.043	-0.034	61.471	0.002	0.002	0.000	0.000	0.000
432	A	449	ASN	0	0.037	0.032	62.707	-0.001	-0.001	0.000	0.000	0.000
433	A	450	ILE	0	0.014	-0.009	62.498	0.001	0.001	0.000	0.000	0.000
434	A	451	ALA	0	0.030	0.015	63.774	0.001	0.001	0.000	0.000	0.000
435	A	452	SER	0	-0.029	-0.022	65.351	0.000	0.000	0.000	0.000	0.000
436	A	453	GLN	0	-0.014	-0.007	67.980	0.001	0.001	0.000	0.000	0.000
437	A	454	GLN	0	-0.041	-0.009	64.880	0.000	0.000	0.000	0.000	0.000
438	A	455	LEU	0	0.072	0.039	66.202	-0.001	-0.001	0.000	0.000	0.000
439	A	456	LYS	1	0.968	0.981	66.522	0.023	0.023	0.000	0.000	0.000
440	A	457	LEU	0	0.008	0.007	60.314	0.000	0.000	0.000	0.000	0.000
441	A	458	THR	0	0.068	0.025	62.437	-0.001	-0.001	0.000	0.000	0.000
442	A	459	HIS	0	0.001	0.003	63.079	-0.001	-0.001	0.000	0.000	0.000
443	A	460	THR	0	-0.042	-0.038	60.028	0.000	0.000	0.000	0.000	0.000
444	A	461	PHE	0	0.033	0.012	56.670	-0.001	-0.001	0.000	0.000	0.000
445	A	462	ASN	0	0.060	0.050	58.754	-0.002	-0.002	0.000	0.000	0.000
446	A	463	ARG	1	0.913	0.983	60.274	0.026	0.026	0.000	0.000	0.000
447	A	464	GLN	0	0.008	0.021	53.372	0.001	0.001	0.000	0.000	0.000
448	A	465	LEU	0	0.008	-0.005	54.584	-0.001	-0.001	0.000	0.000	0.000
449	A	466	LYS	1	0.785	0.887	55.805	0.028	0.028	0.000	0.000	0.000
450	A	467	THR	0	0.008	-0.010	54.714	0.000	0.000	0.000	0.000	0.000
451	A	468	TRP	0	-0.001	0.000	46.161	0.000	0.000	0.000	0.000	0.000
452	A	469	LEU	0	-0.021	-0.010	52.054	-0.001	-0.001	0.000	0.000	0.000
453	A	470	GLU	-1	-0.838	-0.912	53.714	-0.030	-0.030	0.000	0.000	0.000
454	A	471	LYS	1	0.902	0.969	46.180	0.045	0.045	0.000	0.000	0.000
455	A	472	THR	0	-0.075	-0.046	47.728	-0.001	-0.001	0.000	0.000	0.000
456	A	473	ASN	0	-0.031	-0.007	49.965	0.000	0.000	0.000	0.000	0.000
457	A	474	ASP	-1	-0.700	-0.833	52.043	-0.040	-0.040	0.000	0.000	0.000
458	A	475	PRO	0	0.030	-0.007	53.603	0.001	0.001	0.000	0.000	0.000
459	A	476	PHE	0	0.018	0.005	56.273	0.001	0.001	0.000	0.000	0.000
460	A	477	ALA	0	0.024	0.015	56.834	0.001	0.001	0.000	0.000	0.000
461	A	478	GLN	0	-0.015	-0.005	58.571	0.001	0.001	0.000	0.000	0.000
462	A	479	TYR	0	0.004	0.025	59.656	0.001	0.001	0.000	0.000	0.000
463	A	480	ILE	0	0.004	0.013	59.109	0.001	0.001	0.000	0.000	0.000
464	A	481	LYS	1	0.835	0.911	63.311	0.026	0.026	0.000	0.000	0.000
465	A	482	LEU	0	0.013	0.018	63.028	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:18:GLY)