FMO DATABASE

FMODB ID: 82J4Y

Calculation Name: 5CQR-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CQR

Chain ID: A

ChEMBL ID:

UniProt ID: O95163

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	466
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7256815.525421
FMO2-HF: Nuclear repulsion	7068447.748791
FMO2-HF: Total energy	-188367.77663
FMO2-MP2: Total energy	-188912.235396

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:719:ACE )

Summations of interaction energy for fragment #1(A:719: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.
1.352	3.193	0.036	-0.88	-0.997	-0.001

Interaction energy analysis for fragmet #1(A:719:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / 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	721	HIS	0	0.036	0.013	3.555	0.144	1.912	0.036	-0.872	-0.933	-0.001
4	A	722	ARG	1	0.980	0.994	4.647	0.094	0.167	0.000	-0.008	-0.064	0.000
5	A	723	ALA	0	0.036	0.010	5.654	0.179	0.179	0.000	0.000	0.000	0.000
6	A	724	LEU	0	0.044	0.024	7.587	0.185	0.185	0.000	0.000	0.000	0.000
7	A	725	VAL	0	-0.001	0.006	9.702	0.126	0.126	0.000	0.000	0.000	0.000
8	A	726	LEU	0	0.018	-0.002	9.298	0.036	0.036	0.000	0.000	0.000	0.000
9	A	727	ALA	0	-0.042	-0.005	11.708	0.042	0.042	0.000	0.000	0.000	0.000
10	A	728	GLN	0	0.011	-0.003	13.588	0.059	0.059	0.000	0.000	0.000	0.000
11	A	729	ILE	0	0.036	0.021	14.478	0.027	0.027	0.000	0.000	0.000	0.000
12	A	730	ARG	1	0.975	0.993	12.195	0.340	0.340	0.000	0.000	0.000	0.000
13	A	731	LYS	1	0.947	0.980	17.951	0.230	0.230	0.000	0.000	0.000	0.000
14	A	732	TRP	0	-0.012	-0.018	18.299	0.013	0.013	0.000	0.000	0.000	0.000
15	A	733	LEU	0	-0.014	-0.007	19.708	0.013	0.013	0.000	0.000	0.000	0.000
16	A	734	ASP	-1	-0.891	-0.928	21.614	-0.139	-0.139	0.000	0.000	0.000	0.000
17	A	735	LYS	1	0.809	0.906	23.386	0.133	0.133	0.000	0.000	0.000	0.000
18	A	736	LEU	0	0.034	0.020	26.182	0.006	0.006	0.000	0.000	0.000	0.000
19	A	737	MET	0	-0.027	0.012	24.166	0.001	0.001	0.000	0.000	0.000	0.000
20	A	738	PHE	0	0.059	0.014	24.390	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	739	LYS	1	0.957	0.998	24.498	0.031	0.031	0.000	0.000	0.000	0.000
22	A	740	GLU	-1	-0.882	-0.948	22.349	-0.074	-0.074	0.000	0.000	0.000	0.000
23	A	741	ALA	0	-0.005	-0.007	20.049	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	742	PHE	0	0.043	0.010	20.058	0.004	0.004	0.000	0.000	0.000	0.000
25	A	743	GLU	-1	-0.857	-0.929	21.944	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	744	CYS	0	-0.080	-0.042	16.465	0.003	0.003	0.000	0.000	0.000	0.000
27	A	745	MET	0	0.001	-0.005	17.102	0.011	0.011	0.000	0.000	0.000	0.000
28	A	746	ARG	1	0.950	0.983	17.929	0.021	0.021	0.000	0.000	0.000	0.000
29	A	747	LYS	1	0.889	0.952	18.875	0.029	0.029	0.000	0.000	0.000	0.000
30	A	748	LEU	0	-0.081	-0.037	12.712	0.016	0.016	0.000	0.000	0.000	0.000
31	A	749	ARG	1	0.931	0.965	14.618	-0.087	-0.087	0.000	0.000	0.000	0.000
32	A	750	ILE	0	-0.051	-0.017	12.510	0.013	0.013	0.000	0.000	0.000	0.000
33	A	751	ASN	0	0.039	0.028	15.740	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	752	LEU	0	0.056	0.011	18.257	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	753	ASN	0	-0.009	-0.014	20.895	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	754	LEU	0	0.005	0.012	15.400	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	755	ILE	0	-0.067	-0.039	19.545	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	756	TYR	0	0.043	0.026	22.306	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	757	ASP	-1	-0.759	-0.905	20.988	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	758	HIS	0	-0.085	-0.049	19.351	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	759	ASN	0	-0.055	-0.037	21.034	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	760	PRO	0	0.057	0.043	24.612	0.003	0.003	0.000	0.000	0.000	0.000
43	A	761	LYN	0	-0.008	0.048	27.560	0.001	0.001	0.000	0.000	0.000	0.000
44	A	762	VAL	0	-0.016	0.019	27.457	0.002	0.002	0.000	0.000	0.000	0.000
45	A	763	PHE	0	0.008	-0.007	26.956	0.003	0.003	0.000	0.000	0.000	0.000
46	A	764	LEU	0	-0.001	-0.004	29.071	0.005	0.005	0.000	0.000	0.000	0.000
47	A	765	GLY	0	0.036	0.027	32.386	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	766	ASN	0	-0.069	-0.050	30.981	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	767	VAL	0	0.053	0.034	32.354	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	768	GLU	-1	-0.904	-0.955	33.407	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	769	THR	0	-0.004	-0.020	31.884	0.000	0.000	0.000	0.000	0.000	0.000
52	A	770	PHE	0	-0.014	0.002	26.791	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	771	ILE	0	0.049	0.015	31.023	0.001	0.001	0.000	0.000	0.000	0.000
54	A	772	LYS	1	0.904	0.956	33.424	0.028	0.028	0.000	0.000	0.000	0.000
55	A	773	GLN	0	-0.056	-0.019	28.844	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	774	ILE	0	-0.111	-0.046	27.448	0.000	0.000	0.000	0.000	0.000	0.000
57	A	775	ASP	-1	-0.793	-0.892	30.962	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	776	SER	0	-0.037	-0.028	31.810	0.003	0.003	0.000	0.000	0.000	0.000
59	A	777	VAL	0	0.125	0.045	33.666	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	778	ASN	0	-0.028	-0.014	31.704	0.000	0.000	0.000	0.000	0.000	0.000
61	A	779	HIS	0	-0.027	-0.021	28.098	0.003	0.003	0.000	0.000	0.000	0.000
62	A	780	ILE	0	0.037	0.023	28.739	0.000	0.000	0.000	0.000	0.000	0.000
63	A	781	ASN	0	0.073	0.042	31.055	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	782	LEU	0	-0.053	-0.023	24.575	0.002	0.002	0.000	0.000	0.000	0.000
65	A	783	PHE	0	-0.016	-0.022	24.887	0.003	0.003	0.000	0.000	0.000	0.000
66	A	784	PHE	0	0.038	0.012	27.308	0.001	0.001	0.000	0.000	0.000	0.000
67	A	785	THR	0	-0.033	-0.029	27.419	0.001	0.001	0.000	0.000	0.000	0.000
68	A	786	GLU	-1	-0.903	-0.938	21.389	0.026	0.026	0.000	0.000	0.000	0.000
69	A	787	LEU	0	-0.035	0.011	24.333	0.000	0.000	0.000	0.000	0.000	0.000
70	A	788	LYS	1	0.888	0.945	20.974	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	789	GLU	-1	-0.786	-0.929	26.024	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	790	GLU	-1	-0.929	-0.953	23.184	0.017	0.017	0.000	0.000	0.000	0.000
73	A	791	ASP	-1	-0.794	-0.879	20.654	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	792	VAL	0	-0.061	-0.052	17.320	0.006	0.006	0.000	0.000	0.000	0.000
75	A	793	THR	0	-0.020	-0.033	16.481	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	794	LYS	1	0.840	0.933	16.923	0.049	0.049	0.000	0.000	0.000	0.000
77	A	795	THR	0	0.012	0.004	16.106	0.004	0.004	0.000	0.000	0.000	0.000
78	A	796	MET	0	-0.010	-0.005	13.400	0.014	0.014	0.000	0.000	0.000	0.000
79	A	797	TYR	0	-0.056	-0.030	11.538	0.008	0.008	0.000	0.000	0.000	0.000
80	A	798	PRO	0	0.025	0.026	10.921	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	799	ALA	0	-0.004	-0.008	13.027	-0.064	-0.064	0.000	0.000	0.000	0.000
82	A	800	PRO	0	-0.047	-0.019	13.895	0.015	0.015	0.000	0.000	0.000	0.000
83	A	801	NME	0	0.026	0.026	16.657	0.027	0.027	0.000	0.000	0.000	0.000
84	A	810	ACE	0	0.008	-0.066	28.689	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	811	PRO	0	-0.042	-0.032	29.386	0.001	0.001	0.000	0.000	0.000	0.000
86	A	812	ASP	-1	-0.899	-0.939	31.935	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	813	GLY	0	0.072	0.012	34.662	0.001	0.001	0.000	0.000	0.000	0.000
88	A	814	ASN	0	-0.033	-0.018	33.059	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	815	LYS	1	0.889	0.957	24.443	0.015	0.015	0.000	0.000	0.000	0.000
90	A	816	ILE	0	-0.020	-0.013	29.587	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	817	ASP	-1	-0.799	-0.905	31.704	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	818	LEU	0	-0.007	0.013	32.549	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	819	VAL	0	-0.033	-0.010	29.298	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	820	CYS	0	-0.060	-0.035	32.664	0.000	0.000	0.000	0.000	0.000	0.000
95	A	821	ASP	-1	-0.834	-0.903	34.919	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	822	ALA	0	-0.021	-0.018	34.800	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	823	MET	0	-0.052	-0.037	31.423	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	824	ARG	1	0.886	0.952	35.409	0.007	0.007	0.000	0.000	0.000	0.000
99	A	825	ALA	0	0.010	0.010	38.651	0.000	0.000	0.000	0.000	0.000	0.000
100	A	826	VAL	0	-0.026	-0.009	36.875	0.000	0.000	0.000	0.000	0.000	0.000
101	A	827	MET	0	-0.059	-0.029	36.688	0.001	0.001	0.000	0.000	0.000	0.000
102	A	828	GLU	-1	-0.898	-0.949	39.702	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	829	SER	0	-0.050	-0.025	42.786	0.001	0.001	0.000	0.000	0.000	0.000
104	A	830	ILE	0	-0.055	-0.031	38.509	0.000	0.000	0.000	0.000	0.000	0.000
105	A	831	ASN	0	-0.009	-0.020	42.577	0.001	0.001	0.000	0.000	0.000	0.000
106	A	832	PRO	0	0.069	0.039	43.335	0.001	0.001	0.000	0.000	0.000	0.000
107	A	833	HIS	0	0.026	0.022	44.743	0.002	0.002	0.000	0.000	0.000	0.000
108	A	834	LYS	1	0.833	0.934	37.762	0.014	0.014	0.000	0.000	0.000	0.000
109	A	835	TYR	0	-0.022	-0.029	36.294	0.000	0.000	0.000	0.000	0.000	0.000
110	A	836	CYS	0	0.080	0.065	40.394	0.001	0.001	0.000	0.000	0.000	0.000
111	A	837	LEU	0	0.040	0.004	38.919	0.001	0.001	0.000	0.000	0.000	0.000
112	A	838	SER	0	-0.022	-0.024	35.284	0.001	0.001	0.000	0.000	0.000	0.000
113	A	839	ILE	0	-0.007	-0.005	37.417	0.000	0.000	0.000	0.000	0.000	0.000
114	A	840	LEU	0	0.009	0.024	39.997	0.000	0.000	0.000	0.000	0.000	0.000
115	A	841	THR	0	0.028	0.029	34.033	0.002	0.002	0.000	0.000	0.000	0.000
116	A	842	SER	0	-0.073	-0.030	35.893	0.000	0.000	0.000	0.000	0.000	0.000
117	A	843	HIS	0	-0.035	-0.030	36.898	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	844	VAL	0	0.025	-0.005	36.161	0.001	0.001	0.000	0.000	0.000	0.000
119	A	845	LYS	1	0.892	0.958	31.411	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	846	LYS	1	0.862	0.950	34.036	0.003	0.003	0.000	0.000	0.000	0.000
121	A	847	THR	0	-0.044	-0.029	33.483	0.003	0.003	0.000	0.000	0.000	0.000
122	A	848	THR	0	-0.032	-0.013	35.804	0.002	0.002	0.000	0.000	0.000	0.000
123	A	849	PRO	0	-0.012	0.001	37.448	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	850	GLU	-1	-0.796	-0.888	39.747	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	851	LEU	0	0.036	-0.007	41.906	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	852	GLU	-1	-0.950	-0.979	44.414	0.003	0.003	0.000	0.000	0.000	0.000
127	A	853	ILE	0	-0.006	0.000	45.017	0.000	0.000	0.000	0.000	0.000	0.000
128	A	854	VAL	0	-0.005	-0.002	41.932	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	855	LEU	0	0.021	-0.005	45.248	0.000	0.000	0.000	0.000	0.000	0.000
130	A	856	GLN	0	-0.030	-0.009	48.338	0.000	0.000	0.000	0.000	0.000	0.000
131	A	857	LYS	1	0.947	0.990	44.090	0.003	0.003	0.000	0.000	0.000	0.000
132	A	858	VAL	0	-0.005	-0.010	46.157	0.000	0.000	0.000	0.000	0.000	0.000
133	A	859	HIS	0	-0.051	-0.013	48.836	0.000	0.000	0.000	0.000	0.000	0.000
134	A	860	GLU	-1	-0.931	-0.970	51.667	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	861	LEU	0	-0.057	-0.015	47.129	0.000	0.000	0.000	0.000	0.000	0.000
136	A	862	GLN	0	-0.050	-0.031	51.715	0.001	0.001	0.000	0.000	0.000	0.000
137	A	863	GLY	0	-0.034	0.000	54.675	0.000	0.000	0.000	0.000	0.000	0.000
138	A	864	ASN	0	-0.059	-0.047	55.469	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	865	ALA	0	0.032	0.064	53.459	0.000	0.000	0.000	0.000	0.000	0.000
140	A	866	PRO	0	-0.086	-0.058	53.655	0.000	0.000	0.000	0.000	0.000	0.000
141	A	867	SER	0	0.016	-0.057	52.654	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	868	ASP	-1	-0.872	-0.898	52.482	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	869	PRO	0	-0.079	-0.047	48.833	0.000	0.000	0.000	0.000	0.000	0.000
144	A	870	ASP	-1	-0.946	-0.967	47.855	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	871	ALA	0	-0.009	0.013	47.559	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	872	VAL	0	-0.034	-0.018	43.997	0.001	0.001	0.000	0.000	0.000	0.000
147	A	873	SER	0	0.005	-0.001	47.316	0.000	0.000	0.000	0.000	0.000	0.000
148	A	874	ALA	0	0.055	0.014	48.092	0.001	0.001	0.000	0.000	0.000	0.000
149	A	875	GLU	-1	-0.835	-0.938	48.801	0.008	0.008	0.000	0.000	0.000	0.000
150	A	876	GLU	-1	-0.970	-0.976	44.990	0.006	0.006	0.000	0.000	0.000	0.000
151	A	877	ALA	0	0.032	0.011	43.514	0.001	0.001	0.000	0.000	0.000	0.000
152	A	878	LEU	0	0.023	0.013	43.348	0.001	0.001	0.000	0.000	0.000	0.000
153	A	879	LYS	1	0.926	0.965	42.529	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	880	TYR	0	-0.061	-0.054	35.530	0.002	0.002	0.000	0.000	0.000	0.000
155	A	881	LEU	0	0.038	-0.001	38.999	0.001	0.001	0.000	0.000	0.000	0.000
156	A	882	LEU	0	0.014	0.018	39.983	0.001	0.001	0.000	0.000	0.000	0.000
157	A	883	HIS	0	-0.070	-0.023	35.532	0.003	0.003	0.000	0.000	0.000	0.000
158	A	884	LEU	0	-0.123	-0.064	34.160	0.002	0.002	0.000	0.000	0.000	0.000
159	A	885	VAL	0	-0.026	-0.005	36.836	0.000	0.000	0.000	0.000	0.000	0.000
160	A	886	ASP	-1	-0.851	-0.920	39.849	0.023	0.023	0.000	0.000	0.000	0.000
161	A	887	VAL	0	0.031	-0.001	41.419	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	888	ASN	0	-0.031	-0.022	44.636	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	889	GLU	-1	-0.896	-0.939	42.764	0.015	0.015	0.000	0.000	0.000	0.000
164	A	890	LEU	0	-0.002	-0.005	43.884	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	891	TYR	0	-0.020	-0.001	46.167	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	892	ASP	-1	-0.877	-0.952	48.825	0.012	0.012	0.000	0.000	0.000	0.000
167	A	893	HIS	0	-0.036	-0.032	46.254	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	894	SER	0	0.018	0.021	49.934	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	895	LEU	0	-0.008	0.012	51.989	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	896	GLY	0	-0.011	-0.004	53.140	0.000	0.000	0.000	0.000	0.000	0.000
171	A	897	THR	0	-0.043	-0.045	52.334	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	898	TYR	0	-0.100	-0.092	55.107	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	899	ASP	-1	-0.822	-0.904	56.427	0.005	0.005	0.000	0.000	0.000	0.000
174	A	900	PHE	0	0.019	-0.023	56.860	0.001	0.001	0.000	0.000	0.000	0.000
175	A	901	ASP	-1	-0.900	-0.941	57.822	0.006	0.006	0.000	0.000	0.000	0.000
176	A	902	LEU	0	0.010	0.010	50.885	0.001	0.001	0.000	0.000	0.000	0.000
177	A	903	VAL	0	-0.024	-0.023	52.963	0.001	0.001	0.000	0.000	0.000	0.000
178	A	904	LEU	0	-0.073	-0.038	53.968	0.001	0.001	0.000	0.000	0.000	0.000
179	A	905	MET	0	-0.015	0.017	50.977	0.001	0.001	0.000	0.000	0.000	0.000
180	A	906	VAL	0	0.029	0.001	49.018	0.001	0.001	0.000	0.000	0.000	0.000
181	A	907	ALA	0	-0.008	-0.001	49.553	0.001	0.001	0.000	0.000	0.000	0.000
182	A	908	GLU	-1	-0.909	-1.014	51.496	0.011	0.011	0.000	0.000	0.000	0.000
183	A	909	LYS	1	0.766	0.902	48.040	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	910	SER	0	0.025	-0.023	45.311	0.001	0.001	0.000	0.000	0.000	0.000
185	A	911	GLN	0	-0.046	-0.032	46.782	0.000	0.000	0.000	0.000	0.000	0.000
186	A	912	LYS	1	0.870	1.029	49.504	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	913	ASP	-1	-0.881	-0.924	48.951	0.021	0.021	0.000	0.000	0.000	0.000
188	A	914	PRO	0	-0.033	-0.013	51.565	0.000	0.000	0.000	0.000	0.000	0.000
189	A	915	LYS	1	0.860	0.912	54.627	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	916	GLU	-1	-0.844	-0.909	56.661	0.014	0.014	0.000	0.000	0.000	0.000
191	A	917	TYR	0	0.070	0.013	54.534	0.000	0.000	0.000	0.000	0.000	0.000
192	A	918	LEU	0	-0.037	-0.029	57.515	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	919	PRO	0	-0.018	-0.005	60.250	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	920	PHE	0	0.050	0.031	57.004	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	921	LEU	0	0.075	0.025	57.702	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	922	ASN	0	-0.015	-0.004	61.719	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	923	THR	0	-0.071	-0.015	64.766	0.000	0.000	0.000	0.000	0.000	0.000
198	A	924	LEU	0	0.041	0.015	60.366	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	925	LYS	1	0.943	0.964	62.308	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	926	LYS	1	0.822	0.920	66.366	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	927	MET	0	-0.011	0.029	65.552	0.000	0.000	0.000	0.000	0.000	0.000
202	A	928	GLU	-1	-0.739	-0.884	69.106	0.003	0.003	0.000	0.000	0.000	0.000
203	A	929	THR	0	-0.001	-0.018	67.403	0.000	0.000	0.000	0.000	0.000	0.000
204	A	930	ASN	0	-0.066	-0.042	66.149	0.000	0.000	0.000	0.000	0.000	0.000
205	A	931	TYR	0	0.064	0.017	65.959	0.000	0.000	0.000	0.000	0.000	0.000
206	A	932	GLN	0	-0.037	-0.020	63.442	0.000	0.000	0.000	0.000	0.000	0.000
207	A	933	ARG	1	0.932	0.977	61.359	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	934	PHE	0	0.004	0.012	61.210	0.000	0.000	0.000	0.000	0.000	0.000
209	A	935	THR	0	-0.009	-0.001	61.774	0.000	0.000	0.000	0.000	0.000	0.000
210	A	936	ILE	0	-0.008	0.000	57.057	0.001	0.001	0.000	0.000	0.000	0.000
211	A	937	ASP	-1	-0.783	-0.874	57.010	0.006	0.006	0.000	0.000	0.000	0.000
212	A	938	LYS	1	0.904	0.952	57.165	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	939	TYR	0	-0.085	-0.034	53.097	0.001	0.001	0.000	0.000	0.000	0.000
214	A	940	LEU	0	-0.017	0.002	52.134	0.001	0.001	0.000	0.000	0.000	0.000
215	A	941	LYS	1	0.908	0.952	51.422	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	942	ARG	1	0.973	1.012	50.227	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	943	TYR	0	0.044	-0.008	55.185	0.000	0.000	0.000	0.000	0.000	0.000
218	A	944	GLU	-1	-0.887	-0.943	55.984	0.002	0.002	0.000	0.000	0.000	0.000
219	A	945	LYS	1	0.949	0.975	54.871	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	946	ALA	0	-0.019	-0.005	58.976	0.000	0.000	0.000	0.000	0.000	0.000
221	A	947	ILE	0	0.014	-0.002	61.120	0.000	0.000	0.000	0.000	0.000	0.000
222	A	948	GLY	0	0.005	-0.002	62.325	0.000	0.000	0.000	0.000	0.000	0.000
223	A	949	HIS	0	-0.049	-0.009	60.513	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	950	LEU	0	0.060	0.006	65.299	0.000	0.000	0.000	0.000	0.000	0.000
225	A	951	SER	0	-0.033	0.000	66.732	0.000	0.000	0.000	0.000	0.000	0.000
226	A	952	LYS	1	0.869	0.935	66.998	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	953	CYS	0	-0.079	-0.004	69.568	0.000	0.000	0.000	0.000	0.000	0.000
228	A	954	GLY	0	0.065	0.041	71.693	0.000	0.000	0.000	0.000	0.000	0.000
229	A	955	PRO	0	-0.031	-0.024	73.981	0.000	0.000	0.000	0.000	0.000	0.000
230	A	956	GLU	-1	-0.914	-0.969	76.283	0.004	0.004	0.000	0.000	0.000	0.000
231	A	957	TYR	0	0.032	0.013	71.531	0.000	0.000	0.000	0.000	0.000	0.000
232	A	958	PHE	0	-0.013	0.001	71.617	0.000	0.000	0.000	0.000	0.000	0.000
233	A	959	PRO	0	0.025	0.019	72.135	0.000	0.000	0.000	0.000	0.000	0.000
234	A	960	GLU	-1	-0.893	-0.956	68.273	0.006	0.006	0.000	0.000	0.000	0.000
235	A	961	CYS	0	-0.015	-0.017	67.776	0.000	0.000	0.000	0.000	0.000	0.000
236	A	962	LEU	0	-0.019	-0.018	67.580	0.000	0.000	0.000	0.000	0.000	0.000
237	A	963	ASN	0	-0.066	-0.043	67.912	0.000	0.000	0.000	0.000	0.000	0.000
238	A	964	LEU	0	0.047	0.027	61.561	0.000	0.000	0.000	0.000	0.000	0.000
239	A	965	ILE	0	-0.011	-0.007	63.624	0.000	0.000	0.000	0.000	0.000	0.000
240	A	966	LYS	1	0.913	0.960	64.076	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	967	ASP	-1	-0.920	-0.941	63.359	0.007	0.007	0.000	0.000	0.000	0.000
242	A	968	LYS	1	0.884	0.939	57.535	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	969	ASN	0	-0.026	-0.004	59.337	0.000	0.000	0.000	0.000	0.000	0.000
244	A	970	LEU	0	-0.030	0.000	58.590	0.000	0.000	0.000	0.000	0.000	0.000
245	A	971	TYR	0	0.056	0.011	61.847	0.000	0.000	0.000	0.000	0.000	0.000
246	A	972	ASN	0	0.013	0.007	60.780	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	973	GLU	-1	-0.934	-0.974	58.649	0.002	0.002	0.000	0.000	0.000	0.000
248	A	974	ALA	0	0.029	0.017	62.153	0.000	0.000	0.000	0.000	0.000	0.000
249	A	975	LEU	0	-0.009	-0.012	65.403	0.000	0.000	0.000	0.000	0.000	0.000
250	A	976	LYS	1	0.874	0.946	61.072	0.000	0.000	0.000	0.000	0.000	0.000
251	A	977	LEU	0	-0.025	0.004	64.308	0.000	0.000	0.000	0.000	0.000	0.000
252	A	978	TYR	0	-0.001	0.007	67.440	0.000	0.000	0.000	0.000	0.000	0.000
253	A	979	SER	0	0.003	-0.002	71.177	0.000	0.000	0.000	0.000	0.000	0.000
254	A	980	PRO	0	0.066	0.019	72.153	0.000	0.000	0.000	0.000	0.000	0.000
255	A	981	SER	0	-0.034	-0.017	74.590	0.000	0.000	0.000	0.000	0.000	0.000
256	A	982	SER	0	-0.002	0.018	75.422	0.000	0.000	0.000	0.000	0.000	0.000
257	A	983	GLN	0	0.027	-0.003	77.184	0.000	0.000	0.000	0.000	0.000	0.000
258	A	984	GLN	0	0.024	0.012	74.039	0.000	0.000	0.000	0.000	0.000	0.000
259	A	985	TYR	0	0.003	-0.011	70.404	0.000	0.000	0.000	0.000	0.000	0.000
260	A	986	GLN	0	-0.012	0.009	73.310	0.000	0.000	0.000	0.000	0.000	0.000
261	A	987	ASP	-1	-0.883	-0.954	74.845	0.002	0.002	0.000	0.000	0.000	0.000
262	A	988	ILE	0	-0.024	-0.020	68.398	0.000	0.000	0.000	0.000	0.000	0.000
263	A	989	SER	0	0.021	0.001	70.094	0.000	0.000	0.000	0.000	0.000	0.000
264	A	990	ILE	0	-0.025	-0.012	71.768	0.000	0.000	0.000	0.000	0.000	0.000
265	A	991	ALA	0	-0.028	-0.003	70.300	0.000	0.000	0.000	0.000	0.000	0.000
266	A	992	TYR	0	0.010	0.008	63.404	0.000	0.000	0.000	0.000	0.000	0.000
267	A	993	GLY	0	0.021	0.004	68.470	0.000	0.000	0.000	0.000	0.000	0.000
268	A	994	GLU	-1	-0.907	-0.997	70.346	0.003	0.003	0.000	0.000	0.000	0.000
269	A	995	HIS	0	-0.042	-0.013	62.434	0.000	0.000	0.000	0.000	0.000	0.000
270	A	996	LEU	0	0.023	0.003	64.479	0.000	0.000	0.000	0.000	0.000	0.000
271	A	997	MET	0	-0.046	-0.016	67.068	0.000	0.000	0.000	0.000	0.000	0.000
272	A	998	GLN	0	-0.085	-0.030	66.590	0.000	0.000	0.000	0.000	0.000	0.000
273	A	999	GLU	-1	-0.886	-0.938	61.470	0.005	0.005	0.000	0.000	0.000	0.000
274	A	1000	HIS	0	-0.069	-0.035	64.199	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1001	MET	0	-0.010	0.007	61.942	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1002	TYR	0	0.022	-0.015	65.718	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1003	GLU	-1	-0.910	-0.967	67.999	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	1004	PRO	0	-0.008	-0.004	64.799	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1005	ALA	0	0.055	0.030	67.727	0.000	0.000	0.000	0.000	0.000	0.000
280	A	1006	GLY	0	-0.001	0.003	70.149	0.000	0.000	0.000	0.000	0.000	0.000
281	A	1007	LEU	0	-0.006	-0.014	68.687	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1008	MET	0	-0.045	-0.006	69.639	0.000	0.000	0.000	0.000	0.000	0.000
283	A	1009	PHE	0	0.007	0.000	71.621	0.000	0.000	0.000	0.000	0.000	0.000
284	A	1010	ALA	0	-0.005	0.001	74.791	0.000	0.000	0.000	0.000	0.000	0.000
285	A	1011	ARG	1	0.925	0.984	68.663	0.001	0.001	0.000	0.000	0.000	0.000
286	A	1012	CYS	0	-0.068	-0.029	74.433	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1013	GLY	0	0.052	0.032	76.326	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1014	ALA	0	-0.031	-0.004	77.501	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1015	HIS	0	0.035	-0.008	79.130	0.000	0.000	0.000	0.000	0.000	0.000
290	A	1016	GLU	-1	-0.902	-0.951	80.912	0.001	0.001	0.000	0.000	0.000	0.000
291	A	1017	LYS	1	0.952	0.976	76.820	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	1018	ALA	0	0.008	0.005	76.193	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1019	LEU	0	0.000	0.015	77.055	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1020	SER	0	0.017	-0.003	78.715	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1021	ALA	0	-0.012	0.009	73.297	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1022	PHE	0	-0.013	-0.033	72.559	0.000	0.000	0.000	0.000	0.000	0.000
297	A	1023	LEU	0	-0.023	-0.006	75.536	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1024	THR	0	-0.002	0.015	72.298	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1025	CYS	0	-0.070	-0.016	70.676	0.000	0.000	0.000	0.000	0.000	0.000
300	A	1026	GLY	0	0.032	0.017	72.300	0.000	0.000	0.000	0.000	0.000	0.000
301	A	1027	ASN	0	-0.033	-0.022	71.823	0.000	0.000	0.000	0.000	0.000	0.000
302	A	1028	TRP	0	0.110	0.029	74.766	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1029	LYS	1	0.950	0.988	75.138	0.002	0.002	0.000	0.000	0.000	0.000
304	A	1030	GLN	0	0.046	0.020	72.923	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1031	ALA	0	-0.016	0.006	77.426	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1032	LEU	0	0.021	-0.006	79.528	0.000	0.000	0.000	0.000	0.000	0.000
307	A	1033	CYS	0	-0.062	-0.013	79.700	0.000	0.000	0.000	0.000	0.000	0.000
308	A	1034	VAL	0	0.019	-0.002	78.682	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1035	ALA	0	0.010	0.012	81.724	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1036	ALA	0	0.018	0.010	84.865	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1037	GLN	0	-0.119	-0.055	80.591	0.000	0.000	0.000	0.000	0.000	0.000
312	A	1038	LEU	0	-0.016	-0.011	84.168	0.000	0.000	0.000	0.000	0.000	0.000
313	A	1039	ASN	0	-0.088	-0.036	87.647	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1040	PHE	0	0.031	0.024	86.490	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1041	THR	0	0.007	0.011	90.899	0.000	0.000	0.000	0.000	0.000	0.000
316	A	1042	LYS	1	1.009	0.973	92.751	0.001	0.001	0.000	0.000	0.000	0.000
317	A	1043	ASP	-1	-0.885	-0.932	93.556	0.000	0.000	0.000	0.000	0.000	0.000
318	A	1044	GLN	0	-0.008	-0.023	90.860	0.000	0.000	0.000	0.000	0.000	0.000
319	A	1045	LEU	0	0.005	0.009	87.452	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1046	VAL	0	0.069	0.065	88.647	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1047	GLY	0	-0.017	-0.013	89.554	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1048	LEU	0	-0.023	-0.013	83.034	0.000	0.000	0.000	0.000	0.000	0.000
323	A	1049	GLY	0	0.049	0.001	84.826	0.000	0.000	0.000	0.000	0.000	0.000
324	A	1050	ARG	1	0.797	0.898	84.730	0.000	0.000	0.000	0.000	0.000	0.000
325	A	1051	THR	0	-0.019	-0.010	82.083	0.000	0.000	0.000	0.000	0.000	0.000
326	A	1052	LEU	0	-0.025	-0.025	79.520	0.000	0.000	0.000	0.000	0.000	0.000
327	A	1053	ALA	0	0.040	0.031	79.981	0.000	0.000	0.000	0.000	0.000	0.000
328	A	1054	GLY	0	0.031	0.024	80.987	0.000	0.000	0.000	0.000	0.000	0.000
329	A	1055	LYS	1	0.863	0.938	74.416	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	1056	LEU	0	-0.044	-0.028	75.292	0.000	0.000	0.000	0.000	0.000	0.000
331	A	1057	VAL	0	0.068	0.044	76.215	0.000	0.000	0.000	0.000	0.000	0.000
332	A	1058	GLU	-1	-0.962	-0.970	75.689	0.002	0.002	0.000	0.000	0.000	0.000
333	A	1059	GLN	0	-0.090	-0.059	72.057	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1060	ARG	1	0.927	0.953	69.548	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	1061	LYS	1	0.920	0.985	70.458	0.000	0.000	0.000	0.000	0.000	0.000
336	A	1062	HIS	0	0.082	0.029	74.799	0.000	0.000	0.000	0.000	0.000	0.000
337	A	1063	ILE	0	0.035	0.014	76.539	0.000	0.000	0.000	0.000	0.000	0.000
338	A	1064	ASP	-1	-0.906	-0.959	75.106	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	1065	ALA	0	-0.021	-0.013	78.261	0.000	0.000	0.000	0.000	0.000	0.000
340	A	1066	ALA	0	0.007	0.011	80.543	0.000	0.000	0.000	0.000	0.000	0.000
341	A	1067	MET	0	0.019	-0.009	80.772	0.000	0.000	0.000	0.000	0.000	0.000
342	A	1068	VAL	0	-0.029	0.001	80.883	0.000	0.000	0.000	0.000	0.000	0.000
343	A	1069	LEU	0	0.010	-0.004	83.646	0.000	0.000	0.000	0.000	0.000	0.000
344	A	1070	GLU	-1	-0.926	-0.961	86.350	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	1071	GLU	-1	-0.972	-0.974	84.632	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	1072	CYS	0	-0.106	-0.054	85.672	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1073	ALA	0	-0.021	-0.030	88.437	0.000	0.000	0.000	0.000	0.000	0.000
348	A	1074	GLN	0	0.002	0.020	90.755	0.000	0.000	0.000	0.000	0.000	0.000
349	A	1075	ASP	-1	-0.827	-0.909	89.959	0.000	0.000	0.000	0.000	0.000	0.000
350	A	1076	TYR	0	-0.031	-0.030	90.341	0.000	0.000	0.000	0.000	0.000	0.000
351	A	1077	GLU	-1	-0.895	-0.962	90.410	0.000	0.000	0.000	0.000	0.000	0.000
352	A	1078	GLU	-1	-0.806	-0.900	87.651	0.000	0.000	0.000	0.000	0.000	0.000
353	A	1079	ALA	0	-0.015	-0.006	85.822	0.000	0.000	0.000	0.000	0.000	0.000
354	A	1080	VAL	0	-0.017	-0.014	85.431	0.000	0.000	0.000	0.000	0.000	0.000
355	A	1081	LEU	0	0.001	0.004	86.264	0.000	0.000	0.000	0.000	0.000	0.000
356	A	1082	LEU	0	0.020	0.015	81.451	0.000	0.000	0.000	0.000	0.000	0.000
357	A	1083	LEU	0	-0.044	-0.010	81.241	0.000	0.000	0.000	0.000	0.000	0.000
358	A	1084	LEU	0	-0.048	-0.020	81.209	0.000	0.000	0.000	0.000	0.000	0.000
359	A	1085	GLU	-1	-0.937	-0.953	79.518	0.000	0.000	0.000	0.000	0.000	0.000
360	A	1086	GLY	0	-0.056	-0.025	77.145	0.000	0.000	0.000	0.000	0.000	0.000
361	A	1087	ALA	0	-0.021	-0.008	76.790	0.000	0.000	0.000	0.000	0.000	0.000
362	A	1088	ALA	0	-0.001	-0.002	78.302	0.000	0.000	0.000	0.000	0.000	0.000
363	A	1089	TRP	0	0.048	0.005	78.918	0.000	0.000	0.000	0.000	0.000	0.000
364	A	1090	GLU	-1	-0.902	-0.973	82.341	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	1091	GLU	-1	-0.893	-0.931	82.652	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	1092	ALA	0	0.001	-0.005	84.341	0.000	0.000	0.000	0.000	0.000	0.000
367	A	1093	LEU	0	-0.003	-0.003	85.970	0.000	0.000	0.000	0.000	0.000	0.000
368	A	1094	ARG	1	0.888	0.930	86.905	0.003	0.003	0.000	0.000	0.000	0.000
369	A	1095	LEU	0	0.010	-0.001	86.848	0.000	0.000	0.000	0.000	0.000	0.000
370	A	1096	VAL	0	0.036	0.022	90.429	0.000	0.000	0.000	0.000	0.000	0.000
371	A	1097	TYR	0	-0.027	-0.025	92.272	0.000	0.000	0.000	0.000	0.000	0.000
372	A	1098	LYS	1	0.821	0.945	91.061	0.002	0.002	0.000	0.000	0.000	0.000
373	A	1099	TYR	0	-0.031	-0.033	91.661	0.000	0.000	0.000	0.000	0.000	0.000
374	A	1100	ASN	0	-0.038	-0.024	96.809	0.000	0.000	0.000	0.000	0.000	0.000
375	A	1101	ARG	1	0.866	0.960	95.401	0.001	0.001	0.000	0.000	0.000	0.000
376	A	1102	LEU	0	0.002	-0.009	95.966	0.000	0.000	0.000	0.000	0.000	0.000
377	A	1103	ASP	-1	-0.854	-0.926	96.679	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	1104	ILE	0	0.030	0.006	91.494	0.000	0.000	0.000	0.000	0.000	0.000
379	A	1105	ILE	0	-0.028	0.004	91.934	0.000	0.000	0.000	0.000	0.000	0.000
380	A	1106	GLU	-1	-0.892	-0.957	92.073	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	1107	THR	0	-0.031	-0.017	93.060	0.000	0.000	0.000	0.000	0.000	0.000
382	A	1108	ASN	0	0.029	-0.020	88.934	0.000	0.000	0.000	0.000	0.000	0.000
383	A	1109	VAL	0	0.014	0.016	87.120	0.000	0.000	0.000	0.000	0.000	0.000
384	A	1110	LYS	1	0.896	0.956	87.126	0.002	0.002	0.000	0.000	0.000	0.000
385	A	1111	PRO	0	-0.017	0.002	87.407	0.000	0.000	0.000	0.000	0.000	0.000
386	A	1112	SER	0	0.055	0.031	84.031	0.000	0.000	0.000	0.000	0.000	0.000
387	A	1113	ILE	0	-0.011	0.005	82.911	0.000	0.000	0.000	0.000	0.000	0.000
388	A	1114	LEU	0	-0.021	-0.018	82.431	0.000	0.000	0.000	0.000	0.000	0.000
389	A	1115	GLU	-1	-0.978	-0.978	81.283	0.000	0.000	0.000	0.000	0.000	0.000
390	A	1116	ALA	0	0.024	0.012	78.664	0.000	0.000	0.000	0.000	0.000	0.000
391	A	1117	GLN	0	0.043	0.005	77.982	0.000	0.000	0.000	0.000	0.000	0.000
392	A	1118	LYS	1	0.921	0.956	78.060	0.001	0.001	0.000	0.000	0.000	0.000
393	A	1119	ASN	0	-0.017	-0.010	75.573	0.000	0.000	0.000	0.000	0.000	0.000
394	A	1120	TYR	0	-0.009	0.004	73.039	0.000	0.000	0.000	0.000	0.000	0.000
395	A	1121	MET	0	-0.055	-0.008	73.232	0.000	0.000	0.000	0.000	0.000	0.000
396	A	1122	ALA	0	0.043	0.033	73.056	0.000	0.000	0.000	0.000	0.000	0.000
397	A	1123	PHE	0	0.001	-0.013	66.384	0.000	0.000	0.000	0.000	0.000	0.000
398	A	1124	LEU	0	-0.022	-0.023	68.775	0.000	0.000	0.000	0.000	0.000	0.000
399	A	1125	ASP	-1	-0.844	-0.879	69.185	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	1126	SER	0	-0.034	-0.032	67.233	0.000	0.000	0.000	0.000	0.000	0.000
401	A	1127	GLN	0	-0.070	-0.013	62.251	0.000	0.000	0.000	0.000	0.000	0.000
402	A	1128	THR	0	0.015	-0.018	64.050	0.000	0.000	0.000	0.000	0.000	0.000
403	A	1129	ALA	0	0.012	0.002	63.710	0.000	0.000	0.000	0.000	0.000	0.000
404	A	1130	THR	0	-0.069	-0.042	62.662	0.000	0.000	0.000	0.000	0.000	0.000
405	A	1131	PHE	0	-0.127	-0.072	56.555	0.000	0.000	0.000	0.000	0.000	0.000
406	A	1132	NME	0	0.007	0.025	59.749	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	1224	ACE	0	0.031	0.005	55.704	0.000	0.000	0.000	0.000	0.000	0.000
408	A	1225	VAL	0	-0.018	-0.032	50.938	0.000	0.000	0.000	0.000	0.000	0.000
409	A	1226	VAL	0	-0.031	-0.008	52.751	0.000	0.000	0.000	0.000	0.000	0.000
410	A	1227	GLN	0	0.013	0.027	55.474	0.001	0.001	0.000	0.000	0.000	0.000
411	A	1228	ASN	0	0.020	0.017	57.976	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	1229	THR	0	0.033	0.018	60.923	0.000	0.000	0.000	0.000	0.000	0.000
413	A	1230	GLU	-1	-0.889	-0.962	61.892	-0.006	-0.006	0.000	0.000	0.000	0.000
414	A	1231	ASN	0	-0.037	-0.042	63.332	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	1232	LEU	0	0.045	0.049	66.107	0.000	0.000	0.000	0.000	0.000	0.000
416	A	1233	LYS	1	0.870	0.946	65.255	0.006	0.006	0.000	0.000	0.000	0.000
417	A	1234	ASP	-1	-0.963	-0.992	69.653	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	1235	GLU	-1	-0.873	-0.959	70.548	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	1236	VAL	0	0.046	0.032	72.233	0.000	0.000	0.000	0.000	0.000	0.000
420	A	1237	TYR	0	-0.008	-0.005	74.314	0.000	0.000	0.000	0.000	0.000	0.000
421	A	1238	HIS	0	-0.054	-0.019	76.107	0.000	0.000	0.000	0.000	0.000	0.000
422	A	1239	ILE	0	0.021	0.014	77.068	0.000	0.000	0.000	0.000	0.000	0.000
423	A	1240	LEU	0	0.001	-0.004	76.676	0.000	0.000	0.000	0.000	0.000	0.000
424	A	1241	LYS	1	0.868	0.950	79.747	0.004	0.004	0.000	0.000	0.000	0.000
425	A	1242	VAL	0	0.014	0.011	82.518	0.000	0.000	0.000	0.000	0.000	0.000
426	A	1243	LEU	0	-0.003	-0.001	81.223	0.000	0.000	0.000	0.000	0.000	0.000
427	A	1244	PHE	0	0.003	-0.008	84.758	0.000	0.000	0.000	0.000	0.000	0.000
428	A	1245	LEU	0	-0.045	-0.014	86.604	0.000	0.000	0.000	0.000	0.000	0.000
429	A	1246	PHE	0	-0.053	-0.033	87.754	0.000	0.000	0.000	0.000	0.000	0.000
430	A	1247	GLU	-1	-0.918	-0.950	90.184	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	1248	PHE	0	-0.018	0.000	86.639	0.000	0.000	0.000	0.000	0.000	0.000
432	A	1249	ASP	-1	-0.857	-0.953	85.888	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	1250	GLU	-1	-1.024	-0.984	84.925	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	1251	GLN	0	0.049	0.001	82.794	0.000	0.000	0.000	0.000	0.000	0.000
435	A	1252	GLY	0	0.066	0.041	81.292	0.000	0.000	0.000	0.000	0.000	0.000
436	A	1253	ARG	1	0.865	0.911	80.400	0.003	0.003	0.000	0.000	0.000	0.000
437	A	1254	GLU	-1	-0.938	-0.954	78.964	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	1255	LEU	0	0.085	0.031	74.864	0.000	0.000	0.000	0.000	0.000	0.000
439	A	1256	GLN	0	-0.002	-0.001	75.574	0.000	0.000	0.000	0.000	0.000	0.000
440	A	1257	LYS	1	0.884	0.933	74.123	0.004	0.004	0.000	0.000	0.000	0.000
441	A	1258	ALA	0	0.033	0.023	73.766	0.000	0.000	0.000	0.000	0.000	0.000
442	A	1259	PHE	0	0.004	-0.019	68.651	0.000	0.000	0.000	0.000	0.000	0.000
443	A	1260	GLU	-1	-0.878	-0.933	70.082	-0.006	-0.006	0.000	0.000	0.000	0.000
444	A	1261	ASP	-1	-0.813	-0.919	69.204	-0.005	-0.005	0.000	0.000	0.000	0.000
445	A	1262	THR	0	-0.052	-0.013	66.623	0.000	0.000	0.000	0.000	0.000	0.000
446	A	1263	LEU	0	0.004	0.015	64.949	0.000	0.000	0.000	0.000	0.000	0.000
447	A	1264	GLN	0	-0.050	-0.023	64.574	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	1265	LEU	0	-0.091	-0.042	63.679	0.000	0.000	0.000	0.000	0.000	0.000
449	A	1266	MET	0	-0.088	-0.046	60.581	0.000	0.000	0.000	0.000	0.000	0.000
450	A	1267	GLU	-1	-0.890	-0.940	57.512	-0.010	-0.010	0.000	0.000	0.000	0.000
451	A	1268	ARG	1	0.842	0.913	55.265	0.006	0.006	0.000	0.000	0.000	0.000
452	A	1269	SER	0	-0.025	-0.019	50.793	0.000	0.000	0.000	0.000	0.000	0.000
453	A	1270	NME	0	-0.003	0.024	49.705	0.000	0.000	0.000	0.000	0.000	0.000
454	A	1320	ACE	0	0.021	0.006	56.975	0.000	0.000	0.000	0.000	0.000	0.000
455	A	1321	ASN	0	0.074	0.046	57.513	0.000	0.000	0.000	0.000	0.000	0.000
456	A	1322	ARG	1	0.872	0.917	58.852	0.009	0.009	0.000	0.000	0.000	0.000
457	A	1323	ARG	1	0.972	0.995	63.404	0.009	0.009	0.000	0.000	0.000	0.000
458	A	1324	THR	0	-0.041	-0.027	66.408	0.000	0.000	0.000	0.000	0.000	0.000
459	A	1325	GLN	0	0.032	0.003	68.940	0.000	0.000	0.000	0.000	0.000	0.000
460	A	1326	TRP	0	0.087	0.049	70.008	0.000	0.000	0.000	0.000	0.000	0.000
461	A	1327	LYS	1	0.838	0.926	73.018	0.006	0.006	0.000	0.000	0.000	0.000
462	A	1328	LEU	0	0.023	0.004	76.259	0.000	0.000	0.000	0.000	0.000	0.000
463	A	1329	SER	0	-0.053	-0.025	80.062	0.000	0.000	0.000	0.000	0.000	0.000
464	A	1330	LEU	0	-0.015	0.000	81.490	0.000	0.000	0.000	0.000	0.000	0.000
465	A	1331	LEU	0	-0.010	-0.001	81.364	0.000	0.000	0.000	0.000	0.000	0.000
466	A	1332	NME	0	-0.003	0.007	79.807	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:719:ACE )