FMO DATABASE

FMODB ID: 82LYY

Calculation Name: 2IUS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IUS

Chain ID: A

ChEMBL ID:

UniProt ID: P46889

Base Structure: X-ray

Registration Date: 2023-06-20

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	392
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6429631.061978
FMO2-HF: Nuclear repulsion	6277955.734367
FMO2-HF: Total energy	-151675.327611
FMO2-MP2: Total energy	-152116.002976

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:840:LEU)

Summations of interaction energy for fragment #1(A:840:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-8.6	-3.639	6.561	-3.727	-7.797	-0.015

Interaction energy analysis for fragmet #1(A:840:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.001

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	842	SER	0	0.027	-0.007	3.814	-1.621	-0.124	-0.010	-0.759	-0.728	0.004
4	A	843	LEU	0	0.008	0.003	6.435	0.323	0.323	0.000	0.000	0.000	0.000
5	A	844	ASP	-1	-0.939	-0.943	8.527	-1.054	-1.054	0.000	0.000	0.000	0.000
6	A	845	LEU	0	-0.002	0.013	7.962	0.200	0.200	0.000	0.000	0.000	0.000
7	A	846	LEU	0	-0.059	-0.028	9.664	0.191	0.191	0.000	0.000	0.000	0.000
8	A	847	THR	0	-0.004	0.002	12.910	0.027	0.027	0.000	0.000	0.000	0.000
9	A	848	PRO	0	-0.032	-0.013	15.650	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	849	PRO	0	-0.006	0.003	16.627	0.037	0.037	0.000	0.000	0.000	0.000
11	A	858	THR	0	0.045	0.009	39.174	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	859	PHE	0	0.069	0.031	40.723	0.002	0.002	0.000	0.000	0.000	0.000
13	A	860	ALA	0	-0.024	-0.031	40.626	0.002	0.002	0.000	0.000	0.000	0.000
14	A	861	LEU	0	0.012	0.014	37.516	0.001	0.001	0.000	0.000	0.000	0.000
15	A	862	GLU	-1	-0.798	-0.874	41.729	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	863	GLN	0	-0.012	-0.004	45.016	0.003	0.003	0.000	0.000	0.000	0.000
17	A	864	MET	0	-0.025	-0.008	41.650	0.002	0.002	0.000	0.000	0.000	0.000
18	A	865	ALA	0	-0.009	-0.008	43.924	0.002	0.002	0.000	0.000	0.000	0.000
19	A	866	ARG	1	1.001	0.997	45.282	0.031	0.031	0.000	0.000	0.000	0.000
20	A	867	LEU	0	-0.005	-0.008	47.058	0.002	0.002	0.000	0.000	0.000	0.000
21	A	868	VAL	0	0.008	0.005	43.779	0.001	0.001	0.000	0.000	0.000	0.000
22	A	869	GLU	-1	-0.875	-0.936	47.222	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	870	ALA	0	-0.025	-0.014	49.786	0.002	0.002	0.000	0.000	0.000	0.000
24	A	871	ARG	1	0.885	0.939	49.112	0.034	0.034	0.000	0.000	0.000	0.000
25	A	872	LEU	0	-0.040	-0.024	46.712	0.001	0.001	0.000	0.000	0.000	0.000
26	A	873	ALA	0	-0.016	-0.014	50.920	0.002	0.002	0.000	0.000	0.000	0.000
27	A	874	ASP	-1	-0.922	-0.943	53.707	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	875	PHE	0	-0.017	0.017	51.483	0.001	0.001	0.000	0.000	0.000	0.000
29	A	876	ARG	1	0.925	0.964	55.680	0.012	0.012	0.000	0.000	0.000	0.000
30	A	877	ILE	0	-0.054	-0.050	50.339	0.002	0.002	0.000	0.000	0.000	0.000
31	A	878	LYS	1	0.871	0.956	52.853	0.014	0.014	0.000	0.000	0.000	0.000
32	A	879	ALA	0	-0.039	-0.054	48.833	0.001	0.001	0.000	0.000	0.000	0.000
33	A	880	ASP	-1	-0.736	-0.832	49.572	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	881	VAL	0	-0.017	-0.001	43.785	0.000	0.000	0.000	0.000	0.000	0.000
35	A	882	VAL	0	-0.022	-0.008	44.077	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	883	ASN	0	-0.038	-0.019	38.878	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	884	TYR	0	-0.028	-0.047	39.093	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	885	SER	0	0.000	0.016	33.960	0.000	0.000	0.000	0.000	0.000	0.000
39	A	886	PRO	0	-0.035	-0.014	33.790	0.000	0.000	0.000	0.000	0.000	0.000
40	A	887	GLY	0	0.099	0.058	29.756	0.000	0.000	0.000	0.000	0.000	0.000
41	A	888	PRO	0	-0.057	-0.030	25.318	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	889	VAL	0	-0.032	-0.019	26.948	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	890	ILE	0	-0.010	0.002	29.754	0.004	0.004	0.000	0.000	0.000	0.000
44	A	891	THR	0	0.026	0.003	32.531	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	892	ARG	1	0.857	0.919	32.991	0.033	0.033	0.000	0.000	0.000	0.000
46	A	893	PHE	0	-0.001	-0.005	36.522	0.001	0.001	0.000	0.000	0.000	0.000
47	A	894	GLU	-1	-0.807	-0.909	38.498	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	895	LEU	0	0.016	-0.001	41.717	0.000	0.000	0.000	0.000	0.000	0.000
49	A	896	ASN	0	-0.038	-0.027	45.111	0.003	0.003	0.000	0.000	0.000	0.000
50	A	897	LEU	0	-0.022	-0.017	46.967	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	898	ALA	0	0.036	0.026	49.884	0.001	0.001	0.000	0.000	0.000	0.000
52	A	899	PRO	0	0.063	0.007	53.102	0.000	0.000	0.000	0.000	0.000	0.000
53	A	900	GLY	0	0.001	0.014	53.757	0.000	0.000	0.000	0.000	0.000	0.000
54	A	901	VAL	0	-0.070	-0.038	50.785	0.000	0.000	0.000	0.000	0.000	0.000
55	A	902	LYS	1	0.987	0.997	48.418	0.002	0.002	0.000	0.000	0.000	0.000
56	A	903	ALA	0	0.099	0.040	44.494	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	904	ALA	0	-0.007	-0.003	45.473	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	905	ARG	1	0.829	0.904	46.910	0.012	0.012	0.000	0.000	0.000	0.000
59	A	906	ILE	0	0.064	0.033	45.159	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	907	SER	0	0.068	0.031	43.196	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	908	ASN	0	-0.130	-0.062	44.490	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	909	LEU	0	0.036	0.016	46.519	0.000	0.000	0.000	0.000	0.000	0.000
63	A	910	SER	0	0.008	0.015	41.862	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	911	ARG	1	0.850	0.905	39.201	0.036	0.036	0.000	0.000	0.000	0.000
65	A	912	ASP	-1	-0.809	-0.888	45.100	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	913	LEU	0	0.021	0.017	44.518	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	914	ALA	0	-0.018	-0.022	42.255	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	915	ARG	1	0.911	0.939	44.018	0.029	0.029	0.000	0.000	0.000	0.000
69	A	916	SER	0	-0.067	-0.018	46.747	0.001	0.001	0.000	0.000	0.000	0.000
70	A	917	LEU	0	-0.011	-0.011	44.659	0.000	0.000	0.000	0.000	0.000	0.000
71	A	918	SER	0	0.002	0.000	43.501	0.000	0.000	0.000	0.000	0.000	0.000
72	A	919	THR	0	-0.060	-0.023	39.791	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	920	VAL	0	0.021	0.005	36.807	0.002	0.002	0.000	0.000	0.000	0.000
74	A	921	ALA	0	-0.001	-0.001	37.193	0.003	0.003	0.000	0.000	0.000	0.000
75	A	922	VAL	0	0.024	0.018	38.752	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	923	ARG	1	0.877	0.939	33.202	0.035	0.035	0.000	0.000	0.000	0.000
77	A	924	VAL	0	0.002	-0.001	38.006	0.000	0.000	0.000	0.000	0.000	0.000
78	A	925	VAL	0	-0.082	-0.029	35.388	0.002	0.002	0.000	0.000	0.000	0.000
79	A	926	GLU	-1	-0.930	-0.969	38.412	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	927	VAL	0	0.037	0.004	37.555	0.001	0.001	0.000	0.000	0.000	0.000
81	A	928	ILE	0	-0.013	0.008	36.362	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	929	PRO	0	0.002	-0.010	33.046	0.002	0.002	0.000	0.000	0.000	0.000
83	A	930	GLY	0	0.019	0.010	36.066	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	931	LYS	1	0.814	0.908	37.583	0.019	0.019	0.000	0.000	0.000	0.000
85	A	932	PRO	0	-0.005	0.002	40.841	0.000	0.000	0.000	0.000	0.000	0.000
86	A	933	TYR	0	-0.012	-0.004	42.168	0.000	0.000	0.000	0.000	0.000	0.000
87	A	934	VAL	0	0.013	0.005	41.972	0.001	0.001	0.000	0.000	0.000	0.000
88	A	935	GLY	0	-0.012	0.004	38.750	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	936	LEU	0	0.003	0.003	39.779	0.000	0.000	0.000	0.000	0.000	0.000
90	A	937	GLU	-1	-0.768	-0.862	33.848	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	938	LEU	0	0.035	0.019	36.966	0.000	0.000	0.000	0.000	0.000	0.000
92	A	939	PRO	0	0.017	0.007	34.495	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	940	ASN	0	-0.010	0.009	31.729	0.010	0.010	0.000	0.000	0.000	0.000
94	A	941	LYS	1	0.963	0.967	34.867	0.058	0.058	0.000	0.000	0.000	0.000
95	A	942	LYS	1	0.971	0.992	29.672	0.125	0.125	0.000	0.000	0.000	0.000
96	A	943	ARG	1	0.865	0.925	26.938	0.117	0.117	0.000	0.000	0.000	0.000
97	A	944	GLN	0	-0.038	-0.021	25.715	0.003	0.003	0.000	0.000	0.000	0.000
98	A	945	THR	0	0.003	0.008	21.361	0.014	0.014	0.000	0.000	0.000	0.000
99	A	946	VAL	0	0.028	0.024	19.146	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	947	TYR	0	0.070	0.018	16.799	0.005	0.005	0.000	0.000	0.000	0.000
101	A	948	LEU	0	0.037	0.029	11.035	0.001	0.001	0.000	0.000	0.000	0.000
102	A	949	ARG	1	0.976	0.972	11.507	0.769	0.769	0.000	0.000	0.000	0.000
103	A	950	GLU	-1	-0.848	-0.904	12.710	-0.227	-0.227	0.000	0.000	0.000	0.000
104	A	951	VAL	0	-0.033	-0.023	14.489	0.041	0.041	0.000	0.000	0.000	0.000
105	A	952	LEU	0	-0.023	-0.009	7.855	0.060	0.060	0.000	0.000	0.000	0.000
106	A	953	ASP	-1	-0.855	-0.906	9.904	-0.559	-0.559	0.000	0.000	0.000	0.000
107	A	954	ASN	0	0.006	0.008	11.534	0.106	0.106	0.000	0.000	0.000	0.000
108	A	955	ALA	0	0.089	0.038	12.614	0.007	0.007	0.000	0.000	0.000	0.000
109	A	956	LYS	1	0.827	0.900	13.803	0.082	0.082	0.000	0.000	0.000	0.000
110	A	957	PHE	0	-0.050	-0.014	6.995	0.073	0.073	0.000	0.000	0.000	0.000
111	A	958	ARG	1	0.787	0.875	8.735	0.569	0.569	0.000	0.000	0.000	0.000
112	A	959	ASP	-1	-0.876	-0.946	10.454	0.296	0.296	0.000	0.000	0.000	0.000
113	A	960	ASN	0	-0.056	-0.017	12.726	0.104	0.104	0.000	0.000	0.000	0.000
114	A	961	PRO	0	0.050	0.026	11.600	0.090	0.090	0.000	0.000	0.000	0.000
115	A	962	SER	0	-0.060	-0.032	12.350	0.139	0.139	0.000	0.000	0.000	0.000
116	A	963	PRO	0	0.072	0.045	9.836	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	964	LEU	0	-0.022	-0.013	10.321	-0.064	-0.064	0.000	0.000	0.000	0.000
118	A	965	THR	0	-0.048	-0.040	11.170	-0.117	-0.117	0.000	0.000	0.000	0.000
119	A	966	VAL	0	-0.018	-0.027	11.749	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	967	VAL	0	-0.003	0.000	12.109	0.025	0.025	0.000	0.000	0.000	0.000
121	A	968	LEU	0	-0.039	-0.015	14.711	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	969	GLY	0	0.024	-0.001	18.397	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	970	LYS	1	0.787	0.901	19.239	0.178	0.178	0.000	0.000	0.000	0.000
124	A	971	ASP	-1	-0.777	-0.887	21.935	-0.052	-0.052	0.000	0.000	0.000	0.000
125	A	972	ILE	0	-0.046	-0.037	25.214	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	973	ALA	0	-0.012	-0.002	27.676	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	974	GLY	0	-0.051	-0.038	24.931	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	975	GLU	-1	-0.810	-0.889	21.901	-0.061	-0.061	0.000	0.000	0.000	0.000
129	A	976	PRO	0	-0.020	0.001	17.615	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	977	VAL	0	-0.009	-0.004	19.317	0.027	0.027	0.000	0.000	0.000	0.000
131	A	978	VAL	0	0.004	-0.003	14.273	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	979	ALA	0	-0.005	-0.003	16.352	0.014	0.014	0.000	0.000	0.000	0.000
133	A	980	ASP	-1	-0.747	-0.852	16.120	0.275	0.275	0.000	0.000	0.000	0.000
134	A	981	LEU	0	0.090	0.038	15.744	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	982	ALA	0	0.066	0.036	17.143	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	983	LYS	1	0.749	0.830	18.795	-0.225	-0.225	0.000	0.000	0.000	0.000
137	A	984	MET	0	-0.063	0.037	19.043	-0.018	-0.018	0.000	0.000	0.000	0.000
138	A	985	PRO	0	-0.065	-0.031	22.118	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	986	HIS	0	0.095	0.054	21.906	0.011	0.011	0.000	0.000	0.000	0.000
140	A	987	LEU	0	-0.009	-0.024	19.363	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	988	LEU	0	0.023	0.021	23.660	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	989	VAL	0	-0.016	0.003	21.602	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	990	ALA	0	0.056	0.014	25.049	0.000	0.000	0.000	0.000	0.000	0.000
144	A	991	GLY	0	-0.025	-0.002	28.139	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	992	THR	0	-0.009	-0.005	29.819	0.005	0.005	0.000	0.000	0.000	0.000
146	A	993	THR	0	0.061	0.027	29.644	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	994	GLY	0	0.010	0.019	28.123	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	995	SER	0	-0.071	-0.047	28.555	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	996	GLY	0	0.048	0.011	24.287	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	997	ALA	0	0.025	0.043	22.721	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	998	SER	0	0.081	0.051	21.727	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	999	VAL	0	0.010	0.001	19.187	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	1000	GLY	0	0.024	0.005	18.089	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	1001	VAL	0	0.032	0.006	17.697	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	1002	ASN	0	0.059	0.035	15.289	0.009	0.009	0.000	0.000	0.000	0.000
156	A	1003	ALA	0	0.010	0.015	13.491	-0.063	-0.063	0.000	0.000	0.000	0.000
157	A	1004	MET	0	-0.040	0.003	12.797	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	1005	ILE	0	0.031	0.016	11.094	0.031	0.031	0.000	0.000	0.000	0.000
159	A	1006	LEU	0	0.036	0.004	9.194	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	1007	SER	0	-0.036	-0.024	7.870	-0.196	-0.196	0.000	0.000	0.000	0.000
161	A	1008	MET	0	0.016	0.020	7.625	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	1009	LEU	0	-0.041	0.001	5.882	0.395	0.395	0.000	0.000	0.000	0.000
163	A	1010	TYR	0	-0.037	-0.052	3.629	-1.311	-0.796	0.010	-0.219	-0.307	-0.001
164	A	1011	LYS	1	0.780	0.877	4.152	-0.739	-0.465	0.001	-0.054	-0.221	0.000
165	A	1012	ALA	0	-0.028	0.008	5.055	0.733	0.842	-0.001	-0.005	-0.102	0.000
166	A	1013	GLN	0	0.036	0.006	2.008	-3.288	-3.895	5.456	-1.565	-3.284	-0.010
167	A	1014	PRO	0	-0.023	-0.021	5.597	-0.334	-0.334	0.000	0.000	0.000	0.000
168	A	1015	GLU	-1	-0.869	-0.932	8.186	0.878	0.878	0.000	0.000	0.000	0.000
169	A	1016	ASP	-1	-0.818	-0.894	7.837	1.746	1.746	0.000	0.000	0.000	0.000
170	A	1017	VAL	0	-0.044	-0.030	10.247	-0.167	-0.167	0.000	0.000	0.000	0.000
171	A	1018	ARG	1	0.849	0.939	11.226	-0.302	-0.302	0.000	0.000	0.000	0.000
172	A	1019	PHE	0	0.009	-0.001	10.334	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	1020	ILE	0	0.019	0.019	15.602	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	1021	MET	0	-0.021	-0.003	14.351	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	1022	ILE	0	-0.021	-0.020	19.815	0.000	0.000	0.000	0.000	0.000	0.000
176	A	1023	ASP	-1	-0.784	-0.902	22.625	-0.082	-0.082	0.000	0.000	0.000	0.000
177	A	1024	PRO	0	-0.048	-0.013	24.639	0.001	0.001	0.000	0.000	0.000	0.000
178	A	1025	LYS	1	0.838	0.889	28.293	0.029	0.029	0.000	0.000	0.000	0.000
179	A	1026	MET	0	-0.049	-0.016	27.513	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	1027	LEU	0	0.024	0.013	24.024	0.005	0.005	0.000	0.000	0.000	0.000
181	A	1028	GLU	-1	-0.827	-0.890	22.191	-0.115	-0.115	0.000	0.000	0.000	0.000
182	A	1029	LEU	0	0.005	-0.021	17.752	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	1030	SER	0	-0.033	-0.025	18.491	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	1031	VAL	0	-0.013	0.005	16.177	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	1032	TYR	0	-0.029	-0.057	12.370	-0.071	-0.071	0.000	0.000	0.000	0.000
186	A	1033	GLU	-1	-0.732	-0.853	14.718	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	1034	GLY	0	-0.023	-0.020	15.050	-0.045	-0.045	0.000	0.000	0.000	0.000
188	A	1035	ILE	0	-0.014	-0.003	9.105	0.021	0.021	0.000	0.000	0.000	0.000
189	A	1036	PRO	0	0.052	0.009	7.755	0.060	0.060	0.000	0.000	0.000	0.000
190	A	1037	HIS	1	0.787	0.883	6.143	-0.533	-0.533	0.000	0.000	0.000	0.000
191	A	1038	LEU	0	-0.024	0.007	11.143	0.032	0.032	0.000	0.000	0.000	0.000
192	A	1039	LEU	0	-0.022	-0.022	14.822	0.026	0.026	0.000	0.000	0.000	0.000
193	A	1040	THR	0	-0.019	-0.024	17.069	0.003	0.003	0.000	0.000	0.000	0.000
194	A	1041	GLU	-1	-0.938	-0.954	18.967	0.005	0.005	0.000	0.000	0.000	0.000
195	A	1042	VAL	0	-0.043	-0.034	19.041	0.008	0.008	0.000	0.000	0.000	0.000
196	A	1043	VAL	0	-0.013	-0.004	21.333	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1044	THR	0	0.045	0.016	24.665	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	1045	ASP	-1	-0.760	-0.842	27.446	0.001	0.001	0.000	0.000	0.000	0.000
199	A	1046	MET	0	0.016	0.023	28.878	0.004	0.004	0.000	0.000	0.000	0.000
200	A	1047	LYS	1	0.797	0.863	31.742	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	1048	ASP	-1	-0.808	-0.874	28.229	0.027	0.027	0.000	0.000	0.000	0.000
202	A	1049	ALA	0	0.013	0.016	27.397	0.009	0.009	0.000	0.000	0.000	0.000
203	A	1050	ALA	0	-0.032	-0.015	28.339	0.008	0.008	0.000	0.000	0.000	0.000
204	A	1051	ASN	0	-0.046	-0.027	29.859	0.007	0.007	0.000	0.000	0.000	0.000
205	A	1052	ALA	0	0.066	0.035	24.739	0.009	0.009	0.000	0.000	0.000	0.000
206	A	1053	LEU	0	-0.002	0.003	25.741	0.014	0.014	0.000	0.000	0.000	0.000
207	A	1054	ARG	1	0.980	0.979	27.534	-0.053	-0.053	0.000	0.000	0.000	0.000
208	A	1055	TRP	0	0.044	0.025	20.888	0.008	0.008	0.000	0.000	0.000	0.000
209	A	1056	CYS	0	-0.019	-0.014	23.913	0.012	0.012	0.000	0.000	0.000	0.000
210	A	1057	VAL	0	-0.031	-0.017	25.718	0.009	0.009	0.000	0.000	0.000	0.000
211	A	1058	ASN	0	0.005	-0.001	28.774	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1059	GLU	-1	-0.775	-0.859	21.664	0.211	0.211	0.000	0.000	0.000	0.000
213	A	1060	MET	0	-0.017	0.002	25.223	0.015	0.015	0.000	0.000	0.000	0.000
214	A	1061	GLU	-1	-0.807	-0.874	26.712	0.093	0.093	0.000	0.000	0.000	0.000
215	A	1062	ARG	1	0.761	0.853	21.929	-0.206	-0.206	0.000	0.000	0.000	0.000
216	A	1063	ARG	1	0.808	0.871	18.307	-0.267	-0.267	0.000	0.000	0.000	0.000
217	A	1064	TYR	0	-0.042	-0.055	25.652	0.008	0.008	0.000	0.000	0.000	0.000
218	A	1065	LYS	1	0.874	0.964	28.688	-0.124	-0.124	0.000	0.000	0.000	0.000
219	A	1066	LEU	0	0.009	0.016	24.636	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	1067	MET	0	-0.028	-0.004	25.371	0.006	0.006	0.000	0.000	0.000	0.000
221	A	1068	SER	0	-0.025	0.001	27.796	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	1069	ALA	0	-0.013	0.012	30.002	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	1070	LEU	0	0.004	0.008	25.369	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	1071	GLY	0	-0.014	-0.001	29.384	0.004	0.004	0.000	0.000	0.000	0.000
225	A	1072	VAL	0	-0.076	-0.045	24.830	0.006	0.006	0.000	0.000	0.000	0.000
226	A	1073	ARG	1	0.949	0.970	27.341	-0.144	-0.144	0.000	0.000	0.000	0.000
227	A	1074	ASN	0	-0.037	-0.016	22.569	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	1075	LEU	0	0.093	0.049	18.138	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1076	ALA	0	-0.014	-0.016	18.783	0.018	0.018	0.000	0.000	0.000	0.000
230	A	1077	GLY	0	0.073	0.036	19.803	0.013	0.013	0.000	0.000	0.000	0.000
231	A	1078	TYR	0	-0.028	-0.026	20.180	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	1079	ASN	0	0.062	0.004	16.429	-0.029	-0.029	0.000	0.000	0.000	0.000
233	A	1080	GLU	-1	-0.947	-0.960	18.627	0.355	0.355	0.000	0.000	0.000	0.000
234	A	1081	LYS	1	0.889	0.946	20.236	-0.208	-0.208	0.000	0.000	0.000	0.000
235	A	1082	ILE	0	-0.016	-0.010	18.343	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	1083	ALA	0	0.023	0.017	17.106	0.004	0.004	0.000	0.000	0.000	0.000
237	A	1084	GLU	-1	-0.932	-0.951	18.441	0.240	0.240	0.000	0.000	0.000	0.000
238	A	1085	ALA	0	-0.013	-0.018	21.852	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	1086	ASP	-1	-0.919	-0.954	16.929	0.372	0.372	0.000	0.000	0.000	0.000
240	A	1087	ARG	1	0.823	0.909	18.475	-0.352	-0.352	0.000	0.000	0.000	0.000
241	A	1088	MET	0	-0.071	-0.034	20.522	-0.024	-0.024	0.000	0.000	0.000	0.000
242	A	1089	MET	0	-0.020	-0.007	21.555	-0.019	-0.019	0.000	0.000	0.000	0.000
243	A	1090	ARG	1	0.911	0.970	23.477	-0.171	-0.171	0.000	0.000	0.000	0.000
244	A	1091	PRO	0	0.029	0.006	23.493	0.007	0.007	0.000	0.000	0.000	0.000
245	A	1092	ILE	0	0.023	0.005	24.261	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	1093	PRO	0	-0.009	0.005	25.753	0.009	0.009	0.000	0.000	0.000	0.000
247	A	1094	ASP	-1	-0.832	-0.950	27.451	0.149	0.149	0.000	0.000	0.000	0.000
248	A	1095	PRO	0	-0.041	-0.018	28.667	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	1096	TYR	0	-0.065	-0.062	30.331	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	1097	TRP	0	0.021	0.031	30.964	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	1107	HIS	0	-0.069	-0.026	28.133	0.009	0.009	0.000	0.000	0.000	0.000
252	A	1108	PRO	0	0.011	0.018	26.244	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	1109	VAL	0	0.000	-0.020	22.496	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	1110	LEU	0	-0.030	-0.002	23.091	0.006	0.006	0.000	0.000	0.000	0.000
255	A	1111	LYS	1	0.988	0.981	15.192	-0.354	-0.354	0.000	0.000	0.000	0.000
256	A	1112	LYS	1	0.894	0.938	11.500	-0.814	-0.814	0.000	0.000	0.000	0.000
257	A	1113	GLU	-1	-0.788	-0.869	16.550	0.267	0.267	0.000	0.000	0.000	0.000
258	A	1114	PRO	0	-0.016	0.025	13.282	0.025	0.025	0.000	0.000	0.000	0.000
259	A	1115	TYR	0	0.011	-0.001	14.205	-0.110	-0.110	0.000	0.000	0.000	0.000
260	A	1116	ILE	0	-0.022	-0.010	15.112	0.017	0.017	0.000	0.000	0.000	0.000
261	A	1117	VAL	0	-0.004	-0.009	14.716	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	1118	VAL	0	-0.001	-0.009	17.098	-0.015	-0.015	0.000	0.000	0.000	0.000
263	A	1119	LEU	0	-0.017	-0.012	16.297	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	1120	VAL	0	-0.007	-0.001	19.982	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	1121	ASP	-1	-0.877	-0.951	22.025	-0.086	-0.086	0.000	0.000	0.000	0.000
266	A	1122	GLU	-1	-0.703	-0.819	23.815	-0.038	-0.038	0.000	0.000	0.000	0.000
267	A	1123	PHE	0	-0.003	-0.028	27.103	0.005	0.005	0.000	0.000	0.000	0.000
268	A	1124	ALA	0	0.019	0.010	28.641	0.006	0.006	0.000	0.000	0.000	0.000
269	A	1125	ASP	-1	-0.786	-0.863	30.715	-0.030	-0.030	0.000	0.000	0.000	0.000
270	A	1126	LEU	0	0.053	-0.010	27.936	0.003	0.003	0.000	0.000	0.000	0.000
271	A	1127	MET	0	-0.055	-0.015	31.809	0.006	0.006	0.000	0.000	0.000	0.000
272	A	1128	MET	0	-0.013	-0.015	34.561	0.003	0.003	0.000	0.000	0.000	0.000
273	A	1129	THR	0	-0.050	-0.028	35.037	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	1130	VAL	0	-0.039	-0.013	34.419	0.002	0.002	0.000	0.000	0.000	0.000
275	A	1131	GLY	0	0.057	0.039	35.585	0.004	0.004	0.000	0.000	0.000	0.000
276	A	1132	LYS	1	0.858	0.911	35.946	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	1133	LYS	1	1.002	1.007	35.370	-0.028	-0.028	0.000	0.000	0.000	0.000
278	A	1134	VAL	0	0.056	0.022	30.706	0.006	0.006	0.000	0.000	0.000	0.000
279	A	1135	GLU	-1	-0.776	-0.856	32.742	0.022	0.022	0.000	0.000	0.000	0.000
280	A	1136	GLU	-1	-0.985	-0.979	33.879	0.041	0.041	0.000	0.000	0.000	0.000
281	A	1137	LEU	0	-0.040	-0.024	30.840	0.006	0.006	0.000	0.000	0.000	0.000
282	A	1138	ILE	0	-0.017	-0.013	28.503	0.008	0.008	0.000	0.000	0.000	0.000
283	A	1139	ALA	0	-0.009	0.000	29.891	0.007	0.007	0.000	0.000	0.000	0.000
284	A	1140	ARG	1	0.814	0.877	31.954	-0.074	-0.074	0.000	0.000	0.000	0.000
285	A	1141	LEU	0	-0.015	-0.014	25.895	0.008	0.008	0.000	0.000	0.000	0.000
286	A	1142	ALA	0	-0.005	-0.026	27.272	0.011	0.011	0.000	0.000	0.000	0.000
287	A	1143	GLN	0	-0.053	-0.016	28.336	0.005	0.005	0.000	0.000	0.000	0.000
288	A	1144	LYS	1	0.931	0.964	29.357	-0.083	-0.083	0.000	0.000	0.000	0.000
289	A	1145	ALA	0	0.085	0.058	24.358	0.010	0.010	0.000	0.000	0.000	0.000
290	A	1146	ARG	1	0.918	0.978	23.021	-0.134	-0.134	0.000	0.000	0.000	0.000
291	A	1147	ALA	0	-0.002	0.007	22.846	0.021	0.021	0.000	0.000	0.000	0.000
292	A	1148	ALA	0	0.030	0.014	23.815	0.018	0.018	0.000	0.000	0.000	0.000
293	A	1149	GLY	0	0.011	0.001	19.785	0.018	0.018	0.000	0.000	0.000	0.000
294	A	1150	ILE	0	-0.024	-0.002	19.043	0.016	0.016	0.000	0.000	0.000	0.000
295	A	1151	HIS	0	-0.054	-0.048	18.362	0.011	0.011	0.000	0.000	0.000	0.000
296	A	1152	LEU	0	0.032	0.012	20.138	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	1153	VAL	0	0.012	0.015	18.196	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	1154	LEU	0	-0.026	-0.007	21.588	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	1155	ALA	0	0.045	0.026	22.702	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	1156	THR	0	-0.026	-0.036	24.803	0.004	0.004	0.000	0.000	0.000	0.000
301	A	1157	GLN	0	-0.018	-0.026	26.564	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	1158	ARG	1	0.782	0.863	30.100	0.037	0.037	0.000	0.000	0.000	0.000
303	A	1159	PRO	0	-0.012	-0.007	32.299	0.006	0.006	0.000	0.000	0.000	0.000
304	A	1160	SER	0	0.046	0.026	34.008	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1161	VAL	0	-0.024	-0.019	36.655	0.002	0.002	0.000	0.000	0.000	0.000
306	A	1162	ASP	-1	-0.866	-0.939	38.785	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	1163	VAL	0	-0.055	-0.018	32.262	0.002	0.002	0.000	0.000	0.000	0.000
308	A	1164	ILE	0	-0.042	-0.020	31.190	0.004	0.004	0.000	0.000	0.000	0.000
309	A	1165	THR	0	-0.002	-0.022	34.176	0.001	0.001	0.000	0.000	0.000	0.000
310	A	1166	GLY	0	0.035	0.008	35.913	0.001	0.001	0.000	0.000	0.000	0.000
311	A	1167	LEU	0	0.037	0.014	36.211	0.003	0.003	0.000	0.000	0.000	0.000
312	A	1168	ILE	0	0.026	0.027	30.803	0.005	0.005	0.000	0.000	0.000	0.000
313	A	1169	LYS	1	0.796	0.884	31.796	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	1170	ALA	0	-0.047	-0.017	32.968	0.003	0.003	0.000	0.000	0.000	0.000
315	A	1171	ASN	0	-0.036	-0.032	31.119	0.010	0.010	0.000	0.000	0.000	0.000
316	A	1172	ILE	0	-0.022	0.008	26.449	0.009	0.009	0.000	0.000	0.000	0.000
317	A	1173	PRO	0	0.003	-0.003	27.050	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	1174	THR	0	-0.022	0.002	23.417	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	1175	ARG	1	0.791	0.885	26.269	-0.018	-0.018	0.000	0.000	0.000	0.000
320	A	1176	ILE	0	0.006	-0.006	21.803	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	1177	ALA	0	0.004	0.006	26.093	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	1178	PHE	0	0.034	0.003	21.985	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	1179	THR	0	-0.005	-0.018	28.114	0.003	0.003	0.000	0.000	0.000	0.000
324	A	1180	VAL	0	-0.003	0.009	31.403	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	1181	SER	0	0.035	0.015	34.048	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	1182	SER	0	-0.039	-0.046	37.525	0.003	0.003	0.000	0.000	0.000	0.000
327	A	1183	LYS	1	0.950	0.952	38.264	0.021	0.021	0.000	0.000	0.000	0.000
328	A	1184	ILE	0	0.025	0.022	39.285	0.002	0.002	0.000	0.000	0.000	0.000
329	A	1185	ASP	-1	-0.728	-0.837	35.813	-0.027	-0.027	0.000	0.000	0.000	0.000
330	A	1186	SER	0	0.006	-0.004	34.686	0.000	0.000	0.000	0.000	0.000	0.000
331	A	1187	ARG	1	0.864	0.944	35.212	0.014	0.014	0.000	0.000	0.000	0.000
332	A	1188	THR	0	-0.001	0.020	35.457	0.005	0.005	0.000	0.000	0.000	0.000
333	A	1189	ILE	0	0.011	0.006	30.236	0.004	0.004	0.000	0.000	0.000	0.000
334	A	1190	LEU	0	-0.007	-0.022	30.095	0.004	0.004	0.000	0.000	0.000	0.000
335	A	1191	ASP	-1	-0.808	-0.877	33.595	0.011	0.011	0.000	0.000	0.000	0.000
336	A	1192	GLN	0	-0.031	-0.029	35.761	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	1193	ALA	0	-0.071	-0.034	36.500	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	1194	GLY	0	0.058	0.017	35.729	0.002	0.002	0.000	0.000	0.000	0.000
339	A	1195	ALA	0	0.080	0.031	32.203	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	1196	GLU	-1	-0.817	-0.857	33.732	-0.037	-0.037	0.000	0.000	0.000	0.000
341	A	1197	SER	0	-0.029	-0.046	35.689	0.000	0.000	0.000	0.000	0.000	0.000
342	A	1198	LEU	0	-0.120	-0.020	29.758	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	1199	LEU	0	-0.010	-0.024	31.320	0.001	0.001	0.000	0.000	0.000	0.000
344	A	1200	GLY	0	0.050	0.037	30.041	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	1201	MET	0	-0.002	-0.011	26.724	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	1202	GLY	0	0.061	0.027	23.969	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	1203	ASP	-1	-0.780	-0.843	24.569	-0.072	-0.072	0.000	0.000	0.000	0.000
348	A	1204	MET	0	0.002	0.005	22.955	0.002	0.002	0.000	0.000	0.000	0.000
349	A	1205	LEU	0	-0.045	-0.017	27.116	0.003	0.003	0.000	0.000	0.000	0.000
350	A	1206	TYR	0	0.044	0.016	22.311	0.003	0.003	0.000	0.000	0.000	0.000
351	A	1207	SER	0	0.041	0.001	26.584	0.001	0.001	0.000	0.000	0.000	0.000
352	A	1208	GLY	0	0.003	0.008	26.903	0.003	0.003	0.000	0.000	0.000	0.000
353	A	1209	PRO	0	0.029	0.023	26.441	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	1210	ASN	0	-0.060	-0.038	28.459	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	1211	SER	0	0.025	0.004	30.442	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	1212	THR	0	0.022	0.024	32.344	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	1213	LEU	0	-0.035	-0.016	33.204	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	1214	PRO	0	-0.004	0.014	30.597	0.001	0.001	0.000	0.000	0.000	0.000
359	A	1215	VAL	0	-0.004	-0.010	26.532	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	1216	ARG	1	0.744	0.845	27.726	0.057	0.057	0.000	0.000	0.000	0.000
361	A	1217	VAL	0	0.002	-0.009	21.835	0.001	0.001	0.000	0.000	0.000	0.000
362	A	1218	HIS	0	-0.051	-0.035	24.256	0.002	0.002	0.000	0.000	0.000	0.000
363	A	1219	GLY	0	0.034	0.000	20.945	-0.010	-0.010	0.000	0.000	0.000	0.000
364	A	1220	ALA	0	-0.013	-0.007	16.445	-0.009	-0.009	0.000	0.000	0.000	0.000
365	A	1221	PHE	0	-0.064	-0.028	18.488	0.005	0.005	0.000	0.000	0.000	0.000
366	A	1222	VAL	0	0.007	-0.010	13.651	-0.046	-0.046	0.000	0.000	0.000	0.000
367	A	1223	ARG	1	0.888	0.941	16.856	0.466	0.466	0.000	0.000	0.000	0.000
368	A	1224	ASP	-1	-0.794	-0.903	16.813	-0.286	-0.286	0.000	0.000	0.000	0.000
369	A	1225	GLN	0	-0.050	-0.022	16.803	0.014	0.014	0.000	0.000	0.000	0.000
370	A	1226	GLU	-1	-0.771	-0.885	13.467	-0.553	-0.553	0.000	0.000	0.000	0.000
371	A	1227	VAL	0	0.035	0.029	12.522	-0.124	-0.124	0.000	0.000	0.000	0.000
372	A	1228	HIS	0	-0.011	-0.016	12.666	-0.019	-0.019	0.000	0.000	0.000	0.000
373	A	1229	ALA	0	-0.029	-0.008	12.688	-0.015	-0.015	0.000	0.000	0.000	0.000
374	A	1230	VAL	0	0.008	-0.006	7.046	-0.079	-0.079	0.000	0.000	0.000	0.000
375	A	1231	VAL	0	-0.001	-0.002	8.656	-0.091	-0.091	0.000	0.000	0.000	0.000
376	A	1232	GLN	0	-0.033	-0.025	10.678	0.097	0.097	0.000	0.000	0.000	0.000
377	A	1233	ASP	-1	-0.829	-0.890	5.244	-2.544	-2.544	0.000	0.000	0.000	0.000
378	A	1234	TRP	0	0.010	-0.035	3.263	-0.961	0.352	0.126	-0.442	-0.997	-0.004
379	A	1235	LYS	1	0.871	0.939	7.294	0.464	0.464	0.000	0.000	0.000	0.000
380	A	1236	ALA	0	-0.030	0.003	8.684	0.101	0.101	0.000	0.000	0.000	0.000
381	A	1237	ARG	1	0.794	0.883	2.884	-0.294	1.566	0.979	-0.683	-2.158	-0.004
382	A	1238	GLY	0	-0.001	0.009	7.235	0.150	0.150	0.000	0.000	0.000	0.000
383	A	1239	ARG	1	0.952	0.972	10.218	-0.041	-0.041	0.000	0.000	0.000	0.000
384	A	1240	PRO	0	-0.018	0.012	12.314	0.058	0.058	0.000	0.000	0.000	0.000
385	A	1241	GLN	0	-0.042	0.001	13.483	-0.019	-0.019	0.000	0.000	0.000	0.000
386	A	1242	TYR	0	-0.007	-0.019	15.444	0.030	0.030	0.000	0.000	0.000	0.000
387	A	1243	VAL	0	-0.012	-0.004	18.227	0.013	0.013	0.000	0.000	0.000	0.000
388	A	1244	ASP	-1	-0.869	-0.933	20.616	0.079	0.079	0.000	0.000	0.000	0.000
389	A	1245	GLY	0	-0.026	-0.024	24.283	0.007	0.007	0.000	0.000	0.000	0.000
390	A	1246	ILE	0	-0.080	-0.031	21.046	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	1247	THR	0	0.054	-0.004	25.384	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	1248	SER	0	-0.067	-0.023	27.460	-0.003	-0.003	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:840:LEU)