FMO DATABASE

FMODB ID: 14JYZ

Calculation Name: 4QL6-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QL6

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	501
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9431689.580497
FMO2-HF: Nuclear repulsion	9235245.823671
FMO2-HF: Total energy	-196443.756826
FMO2-MP2: Total energy	-197027.654862

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:21:ACE )

Summations of interaction energy for fragment #1(A:21:ACE )

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.
-2.269	-1.304	-0.007	-0.424	-0.534	-0.001

Interaction energy analysis for fragmet #1(A:21:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.038

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	23	GLU	-1	-0.945	-0.972	3.819	0.311	1.276	-0.007	-0.424	-0.534	-0.001
4	A	24	PRO	0	-0.021	0.024	7.015	0.034	0.034	0.000	0.000	0.000	0.000
5	A	25	LEU	0	0.014	0.004	10.772	0.077	0.077	0.000	0.000	0.000	0.000
6	A	26	ARG	0	0.000	0.010	13.244	0.063	0.063	0.000	0.000	0.000	0.000
7	A	27	ARG	1	0.879	0.923	16.375	0.118	0.118	0.000	0.000	0.000	0.000
8	A	28	GLN	0	0.027	-0.015	18.846	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	29	ASP	-1	-0.840	-0.902	13.488	-0.239	-0.239	0.000	0.000	0.000	0.000
10	A	30	VAL	0	-0.009	-0.001	16.342	0.005	0.005	0.000	0.000	0.000	0.000
11	A	31	ARG	1	0.888	0.944	18.215	0.090	0.090	0.000	0.000	0.000	0.000
12	A	32	LYS	1	0.950	0.980	17.154	0.070	0.070	0.000	0.000	0.000	0.000
13	A	33	THR	0	-0.018	-0.007	14.867	0.004	0.004	0.000	0.000	0.000	0.000
14	A	34	VAL	0	0.001	-0.004	17.042	0.010	0.010	0.000	0.000	0.000	0.000
15	A	35	ASP	-1	-0.917	-0.963	20.580	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	36	LYS	1	0.900	0.963	14.443	0.124	0.124	0.000	0.000	0.000	0.000
17	A	37	LEU	0	-0.056	-0.018	19.716	0.005	0.005	0.000	0.000	0.000	0.000
18	A	38	VAL	0	-0.058	-0.033	21.031	0.008	0.008	0.000	0.000	0.000	0.000
19	A	39	GLU	-1	-0.946	-0.964	22.022	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	40	HIS	0	-0.029	-0.024	23.544	0.008	0.008	0.000	0.000	0.000	0.000
21	A	41	HIS	0	0.035	0.021	26.350	0.003	0.003	0.000	0.000	0.000	0.000
22	A	42	ILE	0	-0.051	-0.019	27.607	0.006	0.006	0.000	0.000	0.000	0.000
23	A	43	ASP	-1	-0.783	-0.882	31.153	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	44	THR	0	-0.095	-0.048	29.099	0.001	0.001	0.000	0.000	0.000	0.000
25	A	45	GLN	0	0.012	0.011	28.307	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	46	GLN	0	-0.055	-0.029	28.198	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	47	ILE	0	0.016	0.020	25.511	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	48	SER	0	0.026	0.013	29.084	0.003	0.003	0.000	0.000	0.000	0.000
29	A	49	PRO	0	0.040	-0.002	31.584	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	50	TYR	0	0.024	0.011	33.360	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	51	ILE	0	0.048	0.016	28.463	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	52	LEU	0	0.050	0.031	26.914	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	53	SER	0	0.008	0.038	30.096	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	54	ARG	1	0.883	0.967	31.423	0.071	0.071	0.000	0.000	0.000	0.000
35	A	55	SER	0	-0.049	-0.034	26.476	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	56	LEU	0	0.007	-0.008	27.904	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	57	GLU	-1	-0.910	-0.961	29.930	-0.080	-0.080	0.000	0.000	0.000	0.000
38	A	58	ASP	-1	-0.841	-0.964	27.048	-0.128	-0.128	0.000	0.000	0.000	0.000
39	A	59	TYR	0	0.054	0.089	23.138	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	60	VAL	0	-0.002	-0.005	27.821	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	61	ARG	1	0.847	0.929	30.591	0.094	0.094	0.000	0.000	0.000	0.000
42	A	62	SER	0	-0.057	-0.069	25.599	0.001	0.001	0.000	0.000	0.000	0.000
43	A	63	PHE	0	0.008	0.009	27.076	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	64	ASP	-1	-0.761	-0.882	27.990	-0.091	-0.091	0.000	0.000	0.000	0.000
45	A	65	SER	0	0.018	0.010	30.915	0.009	0.009	0.000	0.000	0.000	0.000
46	A	66	HIS	0	-0.079	-0.071	32.610	0.003	0.003	0.000	0.000	0.000	0.000
47	A	67	LYS	1	0.818	0.930	35.181	0.078	0.078	0.000	0.000	0.000	0.000
48	A	68	ALA	0	-0.020	-0.024	35.922	0.006	0.006	0.000	0.000	0.000	0.000
49	A	69	TYR	0	0.003	0.004	31.643	0.003	0.003	0.000	0.000	0.000	0.000
50	A	70	LEU	0	-0.011	0.005	33.317	0.001	0.001	0.000	0.000	0.000	0.000
51	A	71	THR	0	0.025	0.004	37.396	0.004	0.004	0.000	0.000	0.000	0.000
52	A	72	GLN	0	-0.011	-0.029	39.714	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	73	ASP	-1	-0.833	-0.899	41.026	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	74	GLU	-1	-0.849	-0.908	37.269	-0.080	-0.080	0.000	0.000	0.000	0.000
55	A	75	VAL	0	0.002	-0.015	36.321	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	76	PHE	0	0.012	-0.007	37.072	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	77	SER	0	-0.035	-0.039	39.117	0.000	0.000	0.000	0.000	0.000	0.000
58	A	78	HIS	1	0.894	0.964	33.719	0.084	0.084	0.000	0.000	0.000	0.000
59	A	79	ALA	0	0.035	0.013	33.078	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	80	PHE	0	-0.077	-0.023	34.985	0.002	0.002	0.000	0.000	0.000	0.000
61	A	81	SER	0	0.017	0.009	38.126	0.004	0.004	0.000	0.000	0.000	0.000
62	A	82	GLU	-1	-0.883	-0.947	38.109	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	83	GLU	-1	-0.967	-0.993	38.453	-0.056	-0.056	0.000	0.000	0.000	0.000
64	A	84	ALA	0	0.000	0.022	34.987	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	85	THR	0	-0.060	-0.067	33.871	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	86	HIS	0	0.007	0.016	35.281	0.000	0.000	0.000	0.000	0.000	0.000
67	A	87	PRO	0	-0.052	-0.021	33.999	0.002	0.002	0.000	0.000	0.000	0.000
68	A	88	LEU	0	0.019	0.024	29.884	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	89	PHE	0	0.027	-0.002	30.294	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	90	LYS	1	0.902	0.927	30.548	0.047	0.047	0.000	0.000	0.000	0.000
71	A	91	GLN	0	0.086	0.052	29.418	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	92	TYR	0	0.054	0.030	23.302	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	93	GLN	0	-0.026	-0.010	26.017	0.000	0.000	0.000	0.000	0.000	0.000
74	A	94	GLU	-1	-0.996	-0.979	27.132	-0.061	-0.061	0.000	0.000	0.000	0.000
75	A	95	ASP	-1	-0.858	-0.929	22.354	-0.102	-0.102	0.000	0.000	0.000	0.000
76	A	96	ASN	0	-0.016	-0.001	23.799	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	97	PHE	0	0.023	-0.002	21.231	0.002	0.002	0.000	0.000	0.000	0.000
78	A	98	SER	0	-0.004	-0.022	26.028	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	99	SER	0	0.060	0.025	29.042	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	100	PHE	0	0.034	0.023	25.275	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	101	LYS	1	0.978	1.004	23.565	0.164	0.164	0.000	0.000	0.000	0.000
82	A	102	GLU	-1	-0.975	-0.954	27.170	-0.086	-0.086	0.000	0.000	0.000	0.000
83	A	103	LEU	0	0.009	0.005	29.243	0.002	0.002	0.000	0.000	0.000	0.000
84	A	104	ASP	-1	-0.849	-0.932	24.847	-0.181	-0.181	0.000	0.000	0.000	0.000
85	A	105	THR	0	-0.013	-0.034	27.560	0.000	0.000	0.000	0.000	0.000	0.000
86	A	106	CYS	0	-0.075	-0.029	29.733	0.005	0.005	0.000	0.000	0.000	0.000
87	A	107	ILE	0	-0.008	-0.010	27.777	0.005	0.005	0.000	0.000	0.000	0.000
88	A	108	GLN	0	0.033	0.003	25.210	0.013	0.013	0.000	0.000	0.000	0.000
89	A	109	GLN	0	-0.043	-0.007	29.555	0.007	0.007	0.000	0.000	0.000	0.000
90	A	110	SER	0	-0.008	0.000	32.647	0.003	0.003	0.000	0.000	0.000	0.000
91	A	111	ILE	0	0.050	0.042	27.562	0.004	0.004	0.000	0.000	0.000	0.000
92	A	112	SER	0	-0.057	-0.045	31.418	0.001	0.001	0.000	0.000	0.000	0.000
93	A	113	ARG	1	0.793	0.901	33.079	0.085	0.085	0.000	0.000	0.000	0.000
94	A	114	ALA	0	-0.024	-0.020	34.667	0.005	0.005	0.000	0.000	0.000	0.000
95	A	115	ARG	1	0.851	0.941	29.050	0.125	0.125	0.000	0.000	0.000	0.000
96	A	116	GLU	-1	-0.935	-0.975	34.949	-0.074	-0.074	0.000	0.000	0.000	0.000
97	A	117	TRP	0	-0.035	-0.021	37.871	0.005	0.005	0.000	0.000	0.000	0.000
98	A	118	ARG	1	0.857	0.905	32.084	0.105	0.105	0.000	0.000	0.000	0.000
99	A	119	SER	0	-0.026	-0.005	37.723	0.004	0.004	0.000	0.000	0.000	0.000
100	A	120	SER	0	0.022	0.002	39.037	0.004	0.004	0.000	0.000	0.000	0.000
101	A	121	TRP	0	-0.061	-0.024	39.563	0.003	0.003	0.000	0.000	0.000	0.000
102	A	122	LEU	0	0.030	0.036	37.400	0.001	0.001	0.000	0.000	0.000	0.000
103	A	123	THR	0	-0.053	0.022	41.143	0.003	0.003	0.000	0.000	0.000	0.000
104	A	124	ASP	-1	-0.922	-0.954	44.250	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	125	SER	0	0.020	-0.075	42.171	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	126	ILE	0	-0.033	-0.023	44.157	0.000	0.000	0.000	0.000	0.000	0.000
107	A	127	ARG	1	0.940	0.986	46.090	0.049	0.049	0.000	0.000	0.000	0.000
108	A	128	VAL	0	-0.031	-0.015	41.392	0.000	0.000	0.000	0.000	0.000	0.000
109	A	129	ILE	0	-0.046	-0.015	41.972	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	130	GLN	0	-0.049	0.008	44.927	0.001	0.001	0.000	0.000	0.000	0.000
111	A	131	ASP	-1	-0.904	-0.959	45.800	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	132	ALA	0	-0.054	-0.017	47.686	0.002	0.002	0.000	0.000	0.000	0.000
113	A	133	NME	0	0.004	0.011	50.301	0.001	0.001	0.000	0.000	0.000	0.000
114	A	139	ACE	0	0.080	0.036	38.797	0.001	0.001	0.000	0.000	0.000	0.000
115	A	140	LYS	1	0.920	0.950	34.535	0.079	0.079	0.000	0.000	0.000	0.000
116	A	141	PRO	0	0.019	0.047	39.695	0.004	0.004	0.000	0.000	0.000	0.000
117	A	142	SER	0	0.023	-0.008	40.965	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	143	ALA	0	-0.023	-0.009	41.975	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	144	TRP	0	0.057	0.015	34.856	0.003	0.003	0.000	0.000	0.000	0.000
120	A	145	ALA	0	0.034	0.037	41.190	0.003	0.003	0.000	0.000	0.000	0.000
121	A	146	SER	0	-0.029	0.001	43.146	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	147	SER	0	0.032	0.009	45.085	0.002	0.002	0.000	0.000	0.000	0.000
123	A	148	ILE	0	0.067	0.024	42.184	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	149	GLU	-1	-0.899	-0.956	43.541	-0.053	-0.053	0.000	0.000	0.000	0.000
125	A	150	GLU	-1	-0.876	-0.937	45.269	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	151	VAL	0	-0.021	-0.015	39.138	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	152	LYS	1	0.905	0.947	41.363	0.054	0.054	0.000	0.000	0.000	0.000
128	A	153	GLN	0	-0.003	0.010	42.869	0.000	0.000	0.000	0.000	0.000	0.000
129	A	154	ARG	1	0.963	0.991	40.403	0.062	0.062	0.000	0.000	0.000	0.000
130	A	155	GLN	0	-0.003	0.004	35.692	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	156	TYR	0	-0.060	-0.057	39.192	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	157	ASP	-1	-0.901	-0.967	41.966	-0.055	-0.055	0.000	0.000	0.000	0.000
133	A	158	LEU	0	-0.036	0.004	34.163	0.000	0.000	0.000	0.000	0.000	0.000
134	A	159	LEU	0	-0.004	-0.016	37.174	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	160	LEU	0	0.021	0.033	39.312	0.001	0.001	0.000	0.000	0.000	0.000
136	A	161	SER	0	-0.004	-0.024	38.511	0.001	0.001	0.000	0.000	0.000	0.000
137	A	162	TYR	0	-0.052	-0.032	32.103	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	163	ALA	0	-0.003	-0.006	37.613	0.000	0.000	0.000	0.000	0.000	0.000
139	A	164	SER	0	-0.024	-0.003	40.521	0.003	0.003	0.000	0.000	0.000	0.000
140	A	165	ILE	0	-0.074	-0.027	37.501	0.003	0.003	0.000	0.000	0.000	0.000
141	A	166	TYR	0	-0.094	-0.040	35.467	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	167	LEU	0	0.020	-0.006	41.921	0.002	0.002	0.000	0.000	0.000	0.000
143	A	168	NME	0	-0.010	0.013	41.136	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	184	ACE	0	0.035	0.004	37.623	0.001	0.001	0.000	0.000	0.000	0.000
145	A	185	LEU	0	0.003	-0.003	33.621	0.000	0.000	0.000	0.000	0.000	0.000
146	A	186	CYS	0	0.051	0.012	33.054	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	187	ILE	0	-0.004	0.003	32.987	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	188	ARG	1	1.010	1.016	27.353	0.115	0.115	0.000	0.000	0.000	0.000
149	A	189	GLN	0	0.008	0.000	28.656	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	190	ILE	0	-0.048	-0.021	28.678	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	191	GLU	-1	-0.912	-0.956	27.792	-0.122	-0.122	0.000	0.000	0.000	0.000
152	A	192	ASN	0	-0.026	-0.010	22.701	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	193	HIS	0	-0.050	-0.022	23.724	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	194	GLU	-1	-0.744	-0.882	24.818	-0.132	-0.132	0.000	0.000	0.000	0.000
155	A	195	ASN	0	0.023	-0.009	23.053	0.005	0.005	0.000	0.000	0.000	0.000
156	A	196	PRO	0	0.051	0.031	19.188	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	197	TYR	0	-0.047	-0.026	20.819	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	198	ILE	0	-0.045	-0.011	23.554	0.007	0.007	0.000	0.000	0.000	0.000
159	A	199	GLY	0	0.028	0.016	20.413	0.008	0.008	0.000	0.000	0.000	0.000
160	A	200	ILE	0	-0.082	-0.021	20.460	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	201	ASN	0	0.028	0.003	16.533	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	202	ASP	-1	-0.909	-0.936	17.439	-0.231	-0.231	0.000	0.000	0.000	0.000
163	A	203	HIS	0	0.004	-0.020	15.530	0.061	0.061	0.000	0.000	0.000	0.000
164	A	204	GLY	0	-0.015	-0.014	20.255	0.026	0.026	0.000	0.000	0.000	0.000
165	A	205	TYR	0	-0.081	-0.040	19.158	0.016	0.016	0.000	0.000	0.000	0.000
166	A	206	ARG	1	0.922	0.959	19.604	0.158	0.158	0.000	0.000	0.000	0.000
167	A	207	MET	0	-0.013	0.030	16.114	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	208	SER	0	-0.004	-0.002	14.498	0.036	0.036	0.000	0.000	0.000	0.000
169	A	209	PRO	0	0.043	-0.005	17.227	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	210	GLU	-1	-0.898	-0.945	13.274	-0.328	-0.328	0.000	0.000	0.000	0.000
171	A	211	GLU	-1	-0.835	-0.928	12.614	-0.569	-0.569	0.000	0.000	0.000	0.000
172	A	212	GLU	-1	-0.941	-0.994	14.396	-0.224	-0.224	0.000	0.000	0.000	0.000
173	A	213	ALA	0	-0.034	-0.030	17.079	0.014	0.014	0.000	0.000	0.000	0.000
174	A	214	ASN	0	-0.035	0.012	11.648	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	215	SER	0	0.021	0.000	14.550	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	216	PHE	0	-0.068	-0.035	16.325	0.038	0.038	0.000	0.000	0.000	0.000
177	A	217	HIS	0	-0.003	-0.020	16.161	0.065	0.065	0.000	0.000	0.000	0.000
178	A	218	VAL	0	0.030	0.020	13.899	0.033	0.033	0.000	0.000	0.000	0.000
179	A	219	ARG	1	0.862	0.936	16.775	0.277	0.277	0.000	0.000	0.000	0.000
180	A	220	ILE	0	0.016	0.027	20.353	0.026	0.026	0.000	0.000	0.000	0.000
181	A	221	ILE	0	0.026	0.058	16.002	0.026	0.026	0.000	0.000	0.000	0.000
182	A	222	LYS	1	0.803	0.881	17.539	0.308	0.308	0.000	0.000	0.000	0.000
183	A	223	SER	0	-0.026	-0.028	20.867	0.018	0.018	0.000	0.000	0.000	0.000
184	A	224	ILE	0	0.008	-0.031	22.683	0.018	0.018	0.000	0.000	0.000	0.000
185	A	225	ALA	0	-0.044	-0.012	21.362	0.014	0.014	0.000	0.000	0.000	0.000
186	A	226	HIS	0	0.010	0.012	23.503	0.005	0.005	0.000	0.000	0.000	0.000
187	A	227	SER	0	-0.070	-0.028	26.193	0.011	0.011	0.000	0.000	0.000	0.000
188	A	228	LEU	0	-0.043	-0.023	24.581	0.010	0.010	0.000	0.000	0.000	0.000
189	A	229	ASP	-1	-0.814	-0.877	28.042	-0.070	-0.070	0.000	0.000	0.000	0.000
190	A	230	ALA	0	0.011	0.017	28.281	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	231	HIS	0	-0.115	-0.087	27.089	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	232	THR	0	-0.075	-0.082	23.099	0.000	0.000	0.000	0.000	0.000	0.000
193	A	233	ALA	0	0.004	-0.001	21.282	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	234	TYR	0	0.029	0.003	12.582	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	235	PHE	0	-0.069	-0.018	14.691	0.029	0.029	0.000	0.000	0.000	0.000
196	A	236	SER	0	-0.012	-0.023	12.056	0.025	0.025	0.000	0.000	0.000	0.000
197	A	237	GLN	0	0.027	-0.036	5.825	-0.372	-0.372	0.000	0.000	0.000	0.000
198	A	238	GLU	-1	-0.880	-0.965	8.156	-1.188	-1.188	0.000	0.000	0.000	0.000
199	A	239	GLU	-1	-0.927	-0.921	9.675	-0.220	-0.220	0.000	0.000	0.000	0.000
200	A	240	ALA	0	0.030	-0.008	11.890	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	241	LEU	0	-0.008	-0.020	6.965	0.059	0.059	0.000	0.000	0.000	0.000
202	A	242	NME	0	-0.010	0.008	11.141	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	341	ACE	0	0.028	0.003	32.710	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	342	ARG	1	0.889	0.937	33.689	0.008	0.008	0.000	0.000	0.000	0.000
205	A	343	VAL	0	0.008	0.011	36.324	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	344	ASP	-1	-0.864	-0.902	39.931	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	345	VAL	0	0.014	-0.007	42.637	0.000	0.000	0.000	0.000	0.000	0.000
208	A	346	SER	0	-0.024	-0.010	46.096	0.000	0.000	0.000	0.000	0.000	0.000
209	A	347	TYR	0	0.026	0.010	49.503	0.000	0.000	0.000	0.000	0.000	0.000
210	A	348	GLU	-1	-0.964	-0.981	52.987	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	349	PRO	0	-0.012	0.002	56.153	0.000	0.000	0.000	0.000	0.000	0.000
212	A	350	TYR	0	-0.052	-0.049	59.563	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	351	GLY	0	0.050	0.024	61.669	0.000	0.000	0.000	0.000	0.000	0.000
214	A	352	ASN	0	-0.021	-0.019	64.948	0.000	0.000	0.000	0.000	0.000	0.000
215	A	353	GLY	0	0.017	-0.010	61.136	0.001	0.001	0.000	0.000	0.000	0.000
216	A	354	ILE	0	-0.108	-0.028	54.470	0.000	0.000	0.000	0.000	0.000	0.000
217	A	355	ILE	0	0.008	0.004	53.938	0.000	0.000	0.000	0.000	0.000	0.000
218	A	356	GLY	0	0.001	-0.001	51.576	0.000	0.000	0.000	0.000	0.000	0.000
219	A	357	LYS	1	0.923	0.962	49.036	0.013	0.013	0.000	0.000	0.000	0.000
220	A	358	ILE	0	0.015	0.004	43.593	0.001	0.001	0.000	0.000	0.000	0.000
221	A	359	THR	0	0.007	0.025	40.284	0.000	0.000	0.000	0.000	0.000	0.000
222	A	360	LEU	0	-0.032	-0.019	37.487	0.001	0.001	0.000	0.000	0.000	0.000
223	A	361	HIS	0	0.025	0.000	35.239	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	362	SER	0	0.007	0.003	31.950	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	363	PHE	0	-0.014	-0.002	33.096	0.004	0.004	0.000	0.000	0.000	0.000
226	A	364	TYR	0	-0.009	-0.054	30.683	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	365	GLU	-1	-0.842	-0.888	29.774	0.004	0.004	0.000	0.000	0.000	0.000
228	A	366	GLY	0	0.050	0.020	29.295	0.000	0.000	0.000	0.000	0.000	0.000
229	A	367	GLU	-1	-0.955	-0.973	26.772	0.021	0.021	0.000	0.000	0.000	0.000
230	A	368	ASN	0	-0.076	-0.022	27.577	0.003	0.003	0.000	0.000	0.000	0.000
231	A	369	GLN	0	0.003	-0.009	31.300	0.000	0.000	0.000	0.000	0.000	0.000
232	A	370	VAL	0	-0.039	-0.020	33.387	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	371	SER	0	0.021	0.017	33.351	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	372	SER	0	0.016	-0.029	34.990	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	373	GLU	-1	-0.867	-0.950	36.857	0.001	0.001	0.000	0.000	0.000	0.000
236	A	374	GLN	0	-0.055	-0.036	36.879	0.001	0.001	0.000	0.000	0.000	0.000
237	A	375	ASP	-1	-0.790	-0.846	37.682	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	376	LEU	0	0.029	0.019	40.593	0.000	0.000	0.000	0.000	0.000	0.000
239	A	377	ARG	1	0.851	0.921	42.825	0.000	0.000	0.000	0.000	0.000	0.000
240	A	378	LYS	1	0.924	0.968	42.748	0.000	0.000	0.000	0.000	0.000	0.000
241	A	379	ALA	0	0.057	0.035	44.470	0.000	0.000	0.000	0.000	0.000	0.000
242	A	380	ILE	0	0.002	-0.010	46.237	0.000	0.000	0.000	0.000	0.000	0.000
243	A	381	ARG	1	0.928	0.956	48.560	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	382	GLU	-1	-0.877	-0.938	46.833	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	383	LEU	0	-0.059	-0.032	49.471	0.000	0.000	0.000	0.000	0.000	0.000
246	A	384	GLN	0	-0.070	-0.043	52.408	0.001	0.001	0.000	0.000	0.000	0.000
247	A	385	GLU	-1	-0.972	-0.955	53.515	0.000	0.000	0.000	0.000	0.000	0.000
248	A	386	LYS	1	0.866	0.939	54.704	0.005	0.005	0.000	0.000	0.000	0.000
249	A	387	ASN	0	0.050	0.020	57.280	0.000	0.000	0.000	0.000	0.000	0.000
250	A	388	LEU	0	0.005	0.010	52.225	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	389	LEU	0	-0.021	0.007	56.649	0.000	0.000	0.000	0.000	0.000	0.000
252	A	390	GLY	0	0.038	0.001	55.894	0.000	0.000	0.000	0.000	0.000	0.000
253	A	391	LEU	0	-0.038	-0.006	48.460	0.000	0.000	0.000	0.000	0.000	0.000
254	A	392	VAL	0	0.008	-0.005	48.619	0.000	0.000	0.000	0.000	0.000	0.000
255	A	393	LEU	0	-0.021	-0.017	43.291	0.000	0.000	0.000	0.000	0.000	0.000
256	A	394	ASP	-1	-0.813	-0.928	43.763	-0.027	-0.027	0.000	0.000	0.000	0.000
257	A	395	ILE	0	0.003	0.001	39.844	0.000	0.000	0.000	0.000	0.000	0.000
258	A	396	ARG	1	0.772	0.881	39.945	0.024	0.024	0.000	0.000	0.000	0.000
259	A	397	GLU	-1	-0.751	-0.818	36.903	-0.045	-0.045	0.000	0.000	0.000	0.000
260	A	398	ASN	0	-0.044	-0.001	35.367	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	399	THR	0	0.083	0.023	30.665	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	400	GLY	0	-0.058	-0.016	31.938	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	401	GLY	0	-0.002	-0.013	29.605	0.002	0.002	0.000	0.000	0.000	0.000
264	A	402	PHE	0	0.007	0.006	26.182	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	403	LEU	0	0.043	0.018	30.916	0.002	0.002	0.000	0.000	0.000	0.000
266	A	404	SER	0	-0.073	-0.104	32.240	0.000	0.000	0.000	0.000	0.000	0.000
267	A	405	GLN	0	0.070	0.073	33.551	0.001	0.001	0.000	0.000	0.000	0.000
268	A	406	ALA	0	0.047	0.040	35.424	0.001	0.001	0.000	0.000	0.000	0.000
269	A	407	ILE	0	0.000	-0.006	36.397	0.001	0.001	0.000	0.000	0.000	0.000
270	A	408	LYS	1	0.896	0.951	36.091	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	409	VAL	0	0.015	0.007	38.706	0.001	0.001	0.000	0.000	0.000	0.000
272	A	410	SER	0	0.003	-0.006	41.146	0.001	0.001	0.000	0.000	0.000	0.000
273	A	411	GLY	0	0.022	-0.012	42.973	0.000	0.000	0.000	0.000	0.000	0.000
274	A	412	LEU	0	-0.100	-0.031	42.927	0.002	0.002	0.000	0.000	0.000	0.000
275	A	413	PHE	0	0.039	0.010	44.832	0.000	0.000	0.000	0.000	0.000	0.000
276	A	414	LEU	0	-0.036	-0.006	46.148	0.000	0.000	0.000	0.000	0.000	0.000
277	A	415	THR	0	-0.003	0.012	49.140	0.001	0.001	0.000	0.000	0.000	0.000
278	A	416	ASN	0	-0.036	-0.052	49.059	0.002	0.002	0.000	0.000	0.000	0.000
279	A	417	GLY	0	0.077	0.048	47.906	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	418	VAL	0	0.015	0.021	43.189	0.000	0.000	0.000	0.000	0.000	0.000
281	A	419	VAL	0	0.046	0.047	41.076	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	420	VAL	0	0.019	0.025	37.638	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	421	VAL	0	-0.028	-0.020	39.879	0.002	0.002	0.000	0.000	0.000	0.000
284	A	422	SER	0	-0.023	-0.016	34.640	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	423	ARG	1	0.935	0.984	36.194	0.024	0.024	0.000	0.000	0.000	0.000
286	A	424	TYR	0	0.000	0.002	29.482	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	425	ALA	0	0.070	0.035	31.205	0.001	0.001	0.000	0.000	0.000	0.000
288	A	426	ASP	-1	-0.940	-0.960	32.657	-0.013	-0.013	0.000	0.000	0.000	0.000
289	A	427	GLY	0	-0.003	0.010	34.489	0.002	0.002	0.000	0.000	0.000	0.000
290	A	428	SER	0	-0.050	-0.048	36.822	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	429	VAL	0	-0.005	-0.006	34.907	0.003	0.003	0.000	0.000	0.000	0.000
292	A	430	LYS	1	0.943	0.986	38.213	0.004	0.004	0.000	0.000	0.000	0.000
293	A	431	ARG	1	0.910	0.969	32.752	0.011	0.011	0.000	0.000	0.000	0.000
294	A	432	TYR	0	-0.012	-0.028	39.971	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	433	ARG	1	0.928	0.982	41.856	0.001	0.001	0.000	0.000	0.000	0.000
296	A	434	THR	0	-0.011	-0.009	44.402	0.000	0.000	0.000	0.000	0.000	0.000
297	A	435	ILE	0	-0.063	-0.012	45.898	0.001	0.001	0.000	0.000	0.000	0.000
298	A	436	SER	0	0.015	-0.008	48.271	0.000	0.000	0.000	0.000	0.000	0.000
299	A	437	PRO	0	0.035	0.007	51.771	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	438	GLN	0	-0.034	-0.007	53.234	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	439	LYS	1	0.893	0.958	51.220	0.006	0.006	0.000	0.000	0.000	0.000
302	A	440	PHE	0	-0.085	-0.029	47.757	0.001	0.001	0.000	0.000	0.000	0.000
303	A	441	TYR	0	-0.054	-0.065	50.117	0.000	0.000	0.000	0.000	0.000	0.000
304	A	442	ASP	-1	-0.909	-0.962	51.736	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	443	GLY	0	0.027	0.014	54.877	0.000	0.000	0.000	0.000	0.000	0.000
306	A	444	PRO	0	-0.013	0.015	54.887	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	445	LEU	0	0.004	0.011	48.149	0.000	0.000	0.000	0.000	0.000	0.000
308	A	446	ALA	0	-0.002	0.009	51.276	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	447	VAL	0	0.005	-0.004	45.042	0.000	0.000	0.000	0.000	0.000	0.000
310	A	448	LEU	0	-0.022	0.001	46.196	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	449	VAL	0	-0.001	-0.016	43.187	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	450	SER	0	-0.024	-0.043	41.015	0.000	0.000	0.000	0.000	0.000	0.000
313	A	451	LYS	1	0.933	0.968	40.876	0.040	0.040	0.000	0.000	0.000	0.000
314	A	452	SER	0	-0.007	0.001	36.595	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	453	SER	0	-0.041	-0.014	36.569	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	454	ALA	0	0.028	0.001	34.403	0.000	0.000	0.000	0.000	0.000	0.000
317	A	455	ALA	0	0.032	0.018	33.069	0.000	0.000	0.000	0.000	0.000	0.000
318	A	456	ALA	0	-0.027	-0.017	33.678	0.003	0.003	0.000	0.000	0.000	0.000
319	A	457	ALA	0	-0.004	-0.006	35.536	0.003	0.003	0.000	0.000	0.000	0.000
320	A	458	GLU	-1	-0.686	-0.811	37.576	-0.037	-0.037	0.000	0.000	0.000	0.000
321	A	459	ILE	0	-0.008	0.000	36.882	0.002	0.002	0.000	0.000	0.000	0.000
322	A	460	VAL	0	-0.018	-0.010	39.086	0.002	0.002	0.000	0.000	0.000	0.000
323	A	461	ALA	0	0.021	0.010	41.580	0.002	0.002	0.000	0.000	0.000	0.000
324	A	462	GLN	0	0.054	0.017	43.184	0.001	0.001	0.000	0.000	0.000	0.000
325	A	463	THR	0	-0.056	-0.049	43.060	0.001	0.001	0.000	0.000	0.000	0.000
326	A	464	LEU	0	-0.060	-0.032	45.225	0.002	0.002	0.000	0.000	0.000	0.000
327	A	465	GLN	0	-0.039	-0.003	47.421	0.000	0.000	0.000	0.000	0.000	0.000
328	A	466	ASP	-1	-0.798	-0.857	47.507	-0.016	-0.016	0.000	0.000	0.000	0.000
329	A	467	TYR	0	-0.094	-0.092	47.116	0.001	0.001	0.000	0.000	0.000	0.000
330	A	468	GLY	0	0.004	0.016	51.759	0.001	0.001	0.000	0.000	0.000	0.000
331	A	469	VAL	0	-0.027	-0.011	50.061	0.000	0.000	0.000	0.000	0.000	0.000
332	A	470	ALA	0	-0.015	-0.008	49.249	0.000	0.000	0.000	0.000	0.000	0.000
333	A	471	LEU	0	-0.038	-0.012	51.308	0.000	0.000	0.000	0.000	0.000	0.000
334	A	472	ILE	0	-0.012	0.003	46.625	0.000	0.000	0.000	0.000	0.000	0.000
335	A	473	VAL	0	0.022	0.013	49.214	0.000	0.000	0.000	0.000	0.000	0.000
336	A	474	GLY	0	0.090	0.040	47.495	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	475	ASP	-1	-0.712	-0.773	44.764	-0.033	-0.033	0.000	0.000	0.000	0.000
338	A	476	GLN	0	-0.025	0.022	47.438	0.000	0.000	0.000	0.000	0.000	0.000
339	A	477	GLN	0	-0.073	-0.044	43.494	0.000	0.000	0.000	0.000	0.000	0.000
340	A	478	THR	0	-0.047	-0.032	40.605	0.000	0.000	0.000	0.000	0.000	0.000
341	A	479	TYR	0	0.006	0.005	33.301	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	480	GLY	0	0.044	0.006	38.705	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	481	LYS	1	0.934	0.978	28.586	0.063	0.063	0.000	0.000	0.000	0.000
344	A	482	GLY	0	0.022	0.004	35.406	0.003	0.003	0.000	0.000	0.000	0.000
345	A	483	THR	0	-0.029	-0.019	31.683	0.001	0.001	0.000	0.000	0.000	0.000
346	A	484	ILE	0	-0.068	-0.032	28.938	0.000	0.000	0.000	0.000	0.000	0.000
347	A	485	GLN	0	-0.021	-0.038	24.994	0.000	0.000	0.000	0.000	0.000	0.000
348	A	486	HIS	0	-0.005	0.003	23.225	0.003	0.003	0.000	0.000	0.000	0.000
349	A	487	GLN	0	-0.006	-0.006	17.156	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	488	THR	0	-0.042	-0.015	16.944	0.009	0.009	0.000	0.000	0.000	0.000
351	A	489	NME	0	0.012	0.015	13.020	0.012	0.012	0.000	0.000	0.000	0.000
352	A	496	ACE	0	0.060	0.027	9.173	0.021	0.021	0.000	0.000	0.000	0.000
353	A	497	ASP	-1	-0.915	-0.883	8.170	-0.556	-0.556	0.000	0.000	0.000	0.000
354	A	498	PHE	0	-0.080	-0.036	10.730	0.134	0.134	0.000	0.000	0.000	0.000
355	A	499	PHE	0	0.055	0.016	13.960	-0.020	-0.020	0.000	0.000	0.000	0.000
356	A	500	LYS	1	0.914	0.952	17.583	0.135	0.135	0.000	0.000	0.000	0.000
357	A	501	VAL	0	0.063	0.030	21.133	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	502	THR	0	0.022	0.043	23.804	0.010	0.010	0.000	0.000	0.000	0.000
359	A	503	VAL	0	0.024	0.011	25.769	0.001	0.001	0.000	0.000	0.000	0.000
360	A	504	GLY	0	0.021	-0.005	28.640	0.006	0.006	0.000	0.000	0.000	0.000
361	A	505	ARG	1	0.805	0.919	32.256	0.035	0.035	0.000	0.000	0.000	0.000
362	A	506	TYR	0	0.010	-0.006	31.933	0.003	0.003	0.000	0.000	0.000	0.000
363	A	507	TYR	0	-0.012	-0.013	37.014	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	508	SER	0	0.025	0.019	40.815	0.002	0.002	0.000	0.000	0.000	0.000
365	A	509	PRO	0	0.014	0.009	43.495	0.000	0.000	0.000	0.000	0.000	0.000
366	A	510	SER	0	-0.070	-0.078	45.969	0.001	0.001	0.000	0.000	0.000	0.000
367	A	511	GLY	0	-0.003	0.006	44.978	0.000	0.000	0.000	0.000	0.000	0.000
368	A	512	LYS	1	0.912	0.968	45.294	0.019	0.019	0.000	0.000	0.000	0.000
369	A	513	SER	0	0.047	0.020	39.293	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	514	THR	0	-0.021	-0.005	38.347	0.000	0.000	0.000	0.000	0.000	0.000
371	A	515	GLN	0	-0.009	0.033	35.193	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	516	LEU	0	-0.025	-0.045	37.399	0.002	0.002	0.000	0.000	0.000	0.000
373	A	517	GLU	-1	-0.906	-0.960	40.496	-0.032	-0.032	0.000	0.000	0.000	0.000
374	A	518	GLY	0	0.082	0.035	41.394	0.001	0.001	0.000	0.000	0.000	0.000
375	A	519	VAL	0	-0.093	-0.056	42.242	0.002	0.002	0.000	0.000	0.000	0.000
376	A	520	LYS	1	0.802	0.898	44.676	0.029	0.029	0.000	0.000	0.000	0.000
377	A	521	SER	0	-0.029	-0.061	48.068	0.001	0.001	0.000	0.000	0.000	0.000
378	A	522	ASP	-1	-0.843	-0.922	49.789	-0.018	-0.018	0.000	0.000	0.000	0.000
379	A	523	ILE	0	-0.007	-0.009	52.663	0.001	0.001	0.000	0.000	0.000	0.000
380	A	524	VAL	0	-0.003	-0.012	51.120	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	525	ILE	0	-0.049	-0.017	50.652	0.001	0.001	0.000	0.000	0.000	0.000
382	A	526	PRO	0	-0.007	0.005	49.209	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	527	SER	0	0.003	-0.055	44.720	0.000	0.000	0.000	0.000	0.000	0.000
384	A	528	ARG	1	0.869	0.906	38.312	0.043	0.043	0.000	0.000	0.000	0.000
385	A	529	TYR	0	-0.058	-0.073	38.790	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	530	ALA	0	-0.068	-0.025	43.474	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	531	GLU	-1	-0.905	-0.967	46.708	-0.034	-0.034	0.000	0.000	0.000	0.000
388	A	532	ASP	-1	-0.918	-0.937	41.395	-0.047	-0.047	0.000	0.000	0.000	0.000
389	A	533	LYS	1	0.882	0.931	41.387	0.048	0.048	0.000	0.000	0.000	0.000
390	A	534	LEU	0	0.011	0.004	36.166	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	535	GLY	0	0.028	-0.005	37.756	0.004	0.004	0.000	0.000	0.000	0.000
392	A	536	GLU	-1	-0.789	-0.879	33.445	-0.066	-0.066	0.000	0.000	0.000	0.000
393	A	537	ARG	1	0.916	0.962	36.240	0.039	0.039	0.000	0.000	0.000	0.000
394	A	538	PHE	0	-0.117	-0.059	37.805	0.002	0.002	0.000	0.000	0.000	0.000
395	A	539	LEU	0	-0.013	0.020	31.674	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	540	GLU	-1	-0.899	-0.953	31.485	-0.083	-0.083	0.000	0.000	0.000	0.000
397	A	541	TYR	0	-0.047	-0.026	30.416	0.001	0.001	0.000	0.000	0.000	0.000
398	A	542	ALA	0	0.026	0.032	32.864	0.000	0.000	0.000	0.000	0.000	0.000
399	A	543	LEU	0	0.001	0.002	31.904	0.003	0.003	0.000	0.000	0.000	0.000
400	A	544	PRO	0	0.022	0.008	35.657	0.002	0.002	0.000	0.000	0.000	0.000
401	A	545	ALA	0	-0.014	0.011	38.799	0.000	0.000	0.000	0.000	0.000	0.000
402	A	546	ASP	-1	-0.878	-0.937	39.371	-0.032	-0.032	0.000	0.000	0.000	0.000
403	A	547	GLN	0	-0.063	-0.055	42.353	0.000	0.000	0.000	0.000	0.000	0.000
404	A	548	TYR	0	-0.072	-0.038	42.820	0.001	0.001	0.000	0.000	0.000	0.000
405	A	549	ASP	-1	-0.890	-0.939	44.930	-0.013	-0.013	0.000	0.000	0.000	0.000
406	A	550	ASN	0	-0.008	-0.008	46.840	0.000	0.000	0.000	0.000	0.000	0.000
407	A	551	VAL	0	-0.013	-0.020	45.444	0.001	0.001	0.000	0.000	0.000	0.000
408	A	552	ILE	0	-0.048	-0.021	48.637	0.001	0.001	0.000	0.000	0.000	0.000
409	A	553	ASN	0	-0.062	-0.029	50.835	0.001	0.001	0.000	0.000	0.000	0.000
410	A	554	ASP	-1	-0.763	-0.893	47.731	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	555	ASN	0	-0.008	-0.014	48.736	0.001	0.001	0.000	0.000	0.000	0.000
412	A	556	LEU	0	-0.026	-0.002	47.448	0.001	0.001	0.000	0.000	0.000	0.000
413	A	557	GLY	0	-0.066	-0.048	47.556	0.001	0.001	0.000	0.000	0.000	0.000
414	A	558	ASP	-1	-0.825	-0.907	41.841	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	559	LEU	0	-0.029	0.003	42.420	0.001	0.001	0.000	0.000	0.000	0.000
416	A	560	ASP	-1	-0.792	-0.904	43.206	0.009	0.009	0.000	0.000	0.000	0.000
417	A	561	ILE	0	-0.047	-0.040	44.960	0.000	0.000	0.000	0.000	0.000	0.000
418	A	562	ASN	0	-0.007	-0.007	45.637	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	563	ILE	0	0.010	0.008	44.566	0.001	0.001	0.000	0.000	0.000	0.000
420	A	564	ARG	1	0.938	0.975	47.538	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	565	PRO	0	0.020	0.005	49.858	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	566	TRP	0	0.027	0.021	48.477	0.000	0.000	0.000	0.000	0.000	0.000
423	A	567	PHE	0	0.046	0.004	45.012	0.000	0.000	0.000	0.000	0.000	0.000
424	A	568	GLN	0	0.043	0.039	50.947	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	569	LYS	1	0.860	0.944	54.267	-0.007	-0.007	0.000	0.000	0.000	0.000
426	A	570	TYR	0	-0.035	-0.039	52.641	0.000	0.000	0.000	0.000	0.000	0.000
427	A	571	TYR	0	-0.081	-0.009	47.959	0.000	0.000	0.000	0.000	0.000	0.000
428	A	572	SER	0	0.028	-0.016	52.264	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	573	PRO	0	-0.072	-0.031	54.127	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	574	HIS	0	-0.040	-0.011	54.518	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	575	LEU	0	0.024	0.018	50.945	0.000	0.000	0.000	0.000	0.000	0.000
432	A	576	GLN	0	-0.003	0.016	51.307	0.001	0.001	0.000	0.000	0.000	0.000
433	A	577	LYS	1	0.945	0.972	53.282	0.006	0.006	0.000	0.000	0.000	0.000
434	A	578	PRO	0	-0.027	-0.027	53.635	0.000	0.000	0.000	0.000	0.000	0.000
435	A	579	GLU	-1	-0.841	-0.910	55.292	-0.007	-0.007	0.000	0.000	0.000	0.000
436	A	580	LEU	0	0.001	-0.018	57.217	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	581	VAL	0	0.004	-0.005	59.938	0.000	0.000	0.000	0.000	0.000	0.000
438	A	582	TRP	0	0.074	0.026	56.331	0.000	0.000	0.000	0.000	0.000	0.000
439	A	583	ARG	1	0.894	0.934	53.141	0.015	0.015	0.000	0.000	0.000	0.000
440	A	584	GLU	-1	-0.941	-0.955	58.414	-0.009	-0.009	0.000	0.000	0.000	0.000
441	A	585	MET	0	-0.055	-0.006	60.466	0.000	0.000	0.000	0.000	0.000	0.000
442	A	586	LEU	0	0.020	0.016	55.863	0.000	0.000	0.000	0.000	0.000	0.000
443	A	587	PRO	0	0.001	0.015	59.914	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	588	GLN	0	0.017	0.009	62.681	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	589	LEU	0	-0.006	-0.007	58.166	0.000	0.000	0.000	0.000	0.000	0.000
446	A	590	ALA	0	0.005	-0.013	58.709	0.000	0.000	0.000	0.000	0.000	0.000
447	A	591	HIS	0	-0.014	0.012	59.733	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	592	ASN	0	0.011	-0.002	62.504	0.000	0.000	0.000	0.000	0.000	0.000
449	A	593	SER	0	-0.067	-0.027	57.178	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	594	GLN	0	-0.023	-0.005	59.273	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	595	GLU	-1	-0.900	-0.959	60.412	-0.014	-0.014	0.000	0.000	0.000	0.000
452	A	596	ARG	1	0.744	0.860	58.967	0.015	0.015	0.000	0.000	0.000	0.000
453	A	597	LEU	0	-0.039	-0.024	55.468	0.000	0.000	0.000	0.000	0.000	0.000
454	A	598	GLU	-1	-0.888	-0.935	59.342	-0.018	-0.018	0.000	0.000	0.000	0.000
455	A	599	LYS	1	0.885	0.943	61.861	0.014	0.014	0.000	0.000	0.000	0.000
456	A	600	ASN	0	-0.024	-0.004	58.533	0.000	0.000	0.000	0.000	0.000	0.000
457	A	601	LYS	1	0.972	0.978	60.696	0.015	0.015	0.000	0.000	0.000	0.000
458	A	602	ASN	0	0.013	0.003	56.340	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	603	PHE	0	0.070	0.027	52.523	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	604	GLU	-1	-0.834	-0.907	55.581	-0.023	-0.023	0.000	0.000	0.000	0.000
461	A	605	ILE	0	-0.095	-0.057	55.495	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	606	PHE	0	-0.008	-0.010	48.047	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	607	VAL	0	0.040	0.020	52.119	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	608	GLN	0	-0.035	-0.023	53.183	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	609	HIS	0	-0.018	-0.017	47.661	0.000	0.000	0.000	0.000	0.000	0.000
466	A	610	LEU	0	-0.035	0.003	47.448	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	611	LYS	1	0.937	0.983	49.273	0.026	0.026	0.000	0.000	0.000	0.000
468	A	612	LYS	1	0.928	0.971	47.022	0.040	0.040	0.000	0.000	0.000	0.000
469	A	613	THR	0	-0.031	-0.021	52.394	0.001	0.001	0.000	0.000	0.000	0.000
470	A	614	ASN	0	-0.025	-0.004	54.478	0.002	0.002	0.000	0.000	0.000	0.000
471	A	615	LYS	1	0.937	0.960	55.830	0.027	0.027	0.000	0.000	0.000	0.000
472	A	616	GLN	0	-0.039	-0.020	57.616	0.000	0.000	0.000	0.000	0.000	0.000
473	A	617	ASP	-1	-0.813	-0.902	54.387	-0.028	-0.028	0.000	0.000	0.000	0.000
474	A	618	ARG	1	0.853	0.939	56.986	0.022	0.022	0.000	0.000	0.000	0.000
475	A	619	SER	0	0.035	0.017	54.802	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	620	PHE	0	0.006	0.002	49.386	0.001	0.001	0.000	0.000	0.000	0.000
477	A	621	GLY	0	-0.002	-0.005	54.708	0.001	0.001	0.000	0.000	0.000	0.000
478	A	622	SER	0	-0.031	-0.026	51.085	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	623	ASN	0	0.017	0.014	51.467	0.000	0.000	0.000	0.000	0.000	0.000
480	A	624	ASP	-1	-0.777	-0.870	47.364	-0.025	-0.025	0.000	0.000	0.000	0.000
481	A	625	LEU	0	0.039	0.015	50.045	0.001	0.001	0.000	0.000	0.000	0.000
482	A	626	GLN	0	-0.013	-0.032	48.112	0.001	0.001	0.000	0.000	0.000	0.000
483	A	627	MET	0	-0.006	0.036	47.643	0.001	0.001	0.000	0.000	0.000	0.000
484	A	628	GLU	-1	-0.912	-0.970	50.605	-0.016	-0.016	0.000	0.000	0.000	0.000
485	A	629	GLU	-1	-0.776	-0.868	53.856	-0.016	-0.016	0.000	0.000	0.000	0.000
486	A	630	SER	0	0.004	-0.028	50.976	0.001	0.001	0.000	0.000	0.000	0.000
487	A	631	VAL	0	-0.007	-0.011	53.021	0.001	0.001	0.000	0.000	0.000	0.000
488	A	632	ASN	0	-0.006	-0.007	55.126	0.002	0.002	0.000	0.000	0.000	0.000
489	A	633	ILE	0	0.026	0.023	54.229	0.001	0.001	0.000	0.000	0.000	0.000
490	A	634	VAL	0	-0.015	-0.006	54.077	0.001	0.001	0.000	0.000	0.000	0.000
491	A	635	LYS	1	0.917	0.952	57.252	0.012	0.012	0.000	0.000	0.000	0.000
492	A	636	ASP	-1	-0.828	-0.900	60.483	-0.012	-0.012	0.000	0.000	0.000	0.000
493	A	637	MET	0	-0.041	-0.020	55.122	0.001	0.001	0.000	0.000	0.000	0.000
494	A	638	ILE	0	-0.008	-0.005	58.904	0.001	0.001	0.000	0.000	0.000	0.000
495	A	639	LEU	0	-0.005	-0.001	62.094	0.001	0.001	0.000	0.000	0.000	0.000
496	A	640	LEU	0	0.010	-0.025	62.887	0.000	0.000	0.000	0.000	0.000	0.000
497	A	641	LYS	1	0.937	0.987	61.246	0.007	0.007	0.000	0.000	0.000	0.000
498	A	642	SER	0	-0.060	-0.012	65.055	0.001	0.001	0.000	0.000	0.000	0.000
499	A	643	ILE	0	-0.013	0.005	67.616	0.000	0.000	0.000	0.000	0.000	0.000
500	A	644	SER	0	-0.096	-0.043	67.143	0.000	0.000	0.000	0.000	0.000	0.000
501	A	645	NME	0	0.008	-0.001	69.268	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:21:ACE )