FMO DATABASE

FMODB ID: GN131

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:

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. 2.20220422

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6430761.450623
FMO2-HF: Nuclear repulsion	6279089.009629
FMO2-HF: Total energy	-151672.440994
FMO2-MP2: Total energy	-152113.473115

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.
-6.346	-3.444	8.78	-3.887	-7.794	-0.003

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 : 0.027 / q_NPA : 0.006

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	0.050	0.037	3.814	-1.959	-0.348	-0.012	-0.810	-0.790	0.005
4	A	843	LEU	0	-0.003	-0.012	6.400	0.376	0.376	0.000	0.000	0.000	0.000
5	A	844	ASP	-1	-0.943	-0.970	8.524	-1.130	-1.130	0.000	0.000	0.000	0.000
6	A	845	LEU	0	-0.008	0.009	7.868	0.225	0.225	0.000	0.000	0.000	0.000
7	A	846	LEU	0	-0.064	-0.029	9.734	0.187	0.187	0.000	0.000	0.000	0.000
8	A	847	THR	0	-0.039	-0.016	12.904	0.029	0.029	0.000	0.000	0.000	0.000
9	A	848	PRO	0	-0.028	-0.026	15.645	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	849	PRO	0	0.004	0.016	16.707	0.041	0.041	0.000	0.000	0.000	0.000
11	A	858	THR	0	0.042	0.008	39.028	0.001	0.001	0.000	0.000	0.000	0.000
12	A	859	PHE	0	0.081	0.034	40.720	0.003	0.003	0.000	0.000	0.000	0.000
13	A	860	ALA	0	-0.040	-0.040	40.612	0.002	0.002	0.000	0.000	0.000	0.000
14	A	861	LEU	0	-0.006	0.009	37.619	0.001	0.001	0.000	0.000	0.000	0.000
15	A	862	GLU	-1	-0.841	-0.912	41.725	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	863	GLN	0	-0.014	-0.004	45.012	0.003	0.003	0.000	0.000	0.000	0.000
17	A	864	MET	0	-0.025	0.001	41.709	0.003	0.003	0.000	0.000	0.000	0.000
18	A	865	ALA	0	-0.011	-0.016	43.933	0.002	0.002	0.000	0.000	0.000	0.000
19	A	866	ARG	1	1.018	1.007	45.278	0.036	0.036	0.000	0.000	0.000	0.000
20	A	867	LEU	0	-0.030	-0.016	47.069	0.002	0.002	0.000	0.000	0.000	0.000
21	A	868	VAL	0	0.015	0.008	43.924	0.001	0.001	0.000	0.000	0.000	0.000
22	A	869	GLU	-1	-0.887	-0.947	47.218	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	870	ALA	0	-0.033	-0.017	49.782	0.002	0.002	0.000	0.000	0.000	0.000
24	A	871	ARG	1	0.893	0.940	49.048	0.038	0.038	0.000	0.000	0.000	0.000
25	A	872	LEU	0	-0.025	-0.017	46.696	0.001	0.001	0.000	0.000	0.000	0.000
26	A	873	ALA	0	-0.009	-0.010	50.915	0.002	0.002	0.000	0.000	0.000	0.000
27	A	874	ASP	-1	-0.943	-0.957	53.706	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	875	PHE	0	-0.006	0.028	51.719	0.001	0.001	0.000	0.000	0.000	0.000
29	A	876	ARG	1	0.893	0.953	55.675	0.014	0.014	0.000	0.000	0.000	0.000
30	A	877	ILE	0	-0.062	-0.064	50.339	0.002	0.002	0.000	0.000	0.000	0.000
31	A	878	LYS	1	0.985	1.015	53.392	0.017	0.017	0.000	0.000	0.000	0.000
32	A	879	ALA	0	-0.073	-0.064	48.875	0.001	0.001	0.000	0.000	0.000	0.000
33	A	880	ASP	-1	-0.808	-0.873	49.611	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	881	VAL	0	-0.039	-0.019	43.808	0.000	0.000	0.000	0.000	0.000	0.000
35	A	882	VAL	0	-0.023	-0.013	43.870	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	883	ASN	0	0.020	0.023	39.166	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	884	TYR	0	0.011	-0.017	39.044	0.000	0.000	0.000	0.000	0.000	0.000
38	A	885	SER	0	-0.006	0.010	33.928	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	886	PRO	0	-0.052	-0.020	33.675	0.000	0.000	0.000	0.000	0.000	0.000
40	A	887	GLY	0	0.102	0.059	29.755	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	888	PRO	0	-0.069	-0.037	25.289	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	889	VAL	0	-0.030	-0.015	27.021	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	890	ILE	0	-0.003	0.004	29.749	0.005	0.005	0.000	0.000	0.000	0.000
44	A	891	THR	0	0.010	-0.018	32.527	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	892	ARG	1	0.889	0.942	33.079	0.042	0.042	0.000	0.000	0.000	0.000
46	A	893	PHE	0	0.001	-0.003	36.518	0.001	0.001	0.000	0.000	0.000	0.000
47	A	894	GLU	-1	-0.877	-0.969	38.459	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	895	LEU	0	0.012	-0.007	41.714	0.000	0.000	0.000	0.000	0.000	0.000
49	A	896	ASN	0	0.003	0.006	45.107	0.003	0.003	0.000	0.000	0.000	0.000
50	A	897	LEU	0	-0.029	-0.016	47.106	0.000	0.000	0.000	0.000	0.000	0.000
51	A	898	ALA	0	0.016	0.013	49.881	0.001	0.001	0.000	0.000	0.000	0.000
52	A	899	PRO	0	0.065	0.009	53.098	0.000	0.000	0.000	0.000	0.000	0.000
53	A	900	GLY	0	0.008	0.017	53.745	0.000	0.000	0.000	0.000	0.000	0.000
54	A	901	VAL	0	-0.077	-0.037	51.009	0.000	0.000	0.000	0.000	0.000	0.000
55	A	902	LYS	1	0.985	0.991	49.597	0.005	0.005	0.000	0.000	0.000	0.000
56	A	903	ALA	0	0.116	0.048	44.473	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	904	ALA	0	-0.014	-0.008	45.468	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	905	ARG	1	0.896	0.950	46.906	0.015	0.015	0.000	0.000	0.000	0.000
59	A	906	ILE	0	0.061	0.032	44.933	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	907	SER	0	0.053	0.021	43.289	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	908	ASN	0	-0.138	-0.061	44.485	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	909	LEU	0	0.035	0.021	46.528	0.001	0.001	0.000	0.000	0.000	0.000
63	A	910	SER	0	0.017	0.016	42.105	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	911	ARG	1	0.866	0.923	39.307	0.037	0.037	0.000	0.000	0.000	0.000
65	A	912	ASP	-1	-0.848	-0.925	45.093	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	913	LEU	0	0.022	0.012	44.880	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	914	ALA	0	-0.005	-0.027	42.237	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	915	ARG	1	0.943	0.977	44.012	0.032	0.032	0.000	0.000	0.000	0.000
69	A	916	SER	0	-0.066	-0.020	46.741	0.001	0.001	0.000	0.000	0.000	0.000
70	A	917	LEU	0	-0.032	-0.015	44.261	0.000	0.000	0.000	0.000	0.000	0.000
71	A	918	SER	0	-0.001	-0.006	43.311	0.000	0.000	0.000	0.000	0.000	0.000
72	A	919	THR	0	-0.065	-0.020	39.664	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	920	VAL	0	0.020	0.006	36.842	0.003	0.003	0.000	0.000	0.000	0.000
74	A	921	ALA	0	-0.004	-0.005	37.211	0.003	0.003	0.000	0.000	0.000	0.000
75	A	922	VAL	0	0.031	0.029	38.746	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	923	ARG	1	0.860	0.935	33.614	0.041	0.041	0.000	0.000	0.000	0.000
77	A	924	VAL	0	-0.001	-0.002	38.000	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	925	VAL	0	-0.094	-0.037	35.549	0.002	0.002	0.000	0.000	0.000	0.000
79	A	926	GLU	-1	-0.932	-0.970	38.407	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	927	VAL	0	0.035	0.011	37.341	0.001	0.001	0.000	0.000	0.000	0.000
81	A	928	ILE	0	-0.015	0.005	36.393	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	929	PRO	0	-0.006	-0.009	32.977	0.002	0.002	0.000	0.000	0.000	0.000
83	A	930	GLY	0	0.025	0.008	36.063	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	931	LYS	1	0.872	0.946	37.352	0.028	0.028	0.000	0.000	0.000	0.000
85	A	932	PRO	0	0.001	0.003	40.839	0.001	0.001	0.000	0.000	0.000	0.000
86	A	933	TYR	0	-0.023	-0.005	42.242	0.001	0.001	0.000	0.000	0.000	0.000
87	A	934	VAL	0	0.019	0.012	41.969	0.001	0.001	0.000	0.000	0.000	0.000
88	A	935	GLY	0	-0.020	-0.005	38.744	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	936	LEU	0	0.010	0.001	39.775	0.001	0.001	0.000	0.000	0.000	0.000
90	A	937	GLU	-1	-0.807	-0.895	33.879	-0.051	-0.051	0.000	0.000	0.000	0.000
91	A	938	LEU	0	0.024	0.010	36.961	0.001	0.001	0.000	0.000	0.000	0.000
92	A	939	PRO	0	0.008	0.002	34.494	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	940	ASN	0	0.040	0.049	32.104	0.011	0.011	0.000	0.000	0.000	0.000
94	A	941	LYS	1	0.957	0.966	34.861	0.065	0.065	0.000	0.000	0.000	0.000
95	A	942	LYS	1	0.970	0.993	29.681	0.137	0.137	0.000	0.000	0.000	0.000
96	A	943	ARG	1	0.866	0.923	27.135	0.124	0.124	0.000	0.000	0.000	0.000
97	A	944	GLN	0	-0.031	-0.020	25.692	0.007	0.007	0.000	0.000	0.000	0.000
98	A	945	THR	0	0.010	0.014	21.178	0.016	0.016	0.000	0.000	0.000	0.000
99	A	946	VAL	0	0.006	0.012	19.216	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	947	TYR	0	0.083	0.022	16.730	0.013	0.013	0.000	0.000	0.000	0.000
101	A	948	LEU	0	0.034	0.028	11.208	0.003	0.003	0.000	0.000	0.000	0.000
102	A	949	ARG	1	0.986	0.986	11.673	0.809	0.809	0.000	0.000	0.000	0.000
103	A	950	GLU	-1	-0.883	-0.923	12.707	-0.271	-0.271	0.000	0.000	0.000	0.000
104	A	951	VAL	0	-0.042	-0.028	14.397	0.039	0.039	0.000	0.000	0.000	0.000
105	A	952	LEU	0	-0.031	-0.020	8.142	0.062	0.062	0.000	0.000	0.000	0.000
106	A	953	ASP	-1	-0.908	-0.957	9.903	-0.601	-0.601	0.000	0.000	0.000	0.000
107	A	954	ASN	0	0.045	0.035	11.533	0.116	0.116	0.000	0.000	0.000	0.000
108	A	955	ALA	0	0.092	0.043	12.614	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	956	LYS	1	0.931	0.967	13.804	0.094	0.094	0.000	0.000	0.000	0.000
110	A	957	PHE	0	-0.038	-0.008	6.966	0.082	0.082	0.000	0.000	0.000	0.000
111	A	958	ARG	1	0.813	0.914	7.992	0.708	0.708	0.000	0.000	0.000	0.000
112	A	959	ASP	-1	-0.872	-0.941	10.457	0.236	0.236	0.000	0.000	0.000	0.000
113	A	960	ASN	0	-0.074	-0.015	12.714	0.116	0.116	0.000	0.000	0.000	0.000
114	A	961	PRO	0	0.045	0.015	11.601	0.077	0.077	0.000	0.000	0.000	0.000
115	A	962	SER	0	-0.042	-0.020	12.351	0.149	0.149	0.000	0.000	0.000	0.000
116	A	963	PRO	0	0.067	0.040	9.821	-0.038	-0.038	0.000	0.000	0.000	0.000
117	A	964	LEU	0	-0.012	-0.004	10.318	-0.058	-0.058	0.000	0.000	0.000	0.000
118	A	965	THR	0	-0.045	-0.039	11.152	-0.111	-0.111	0.000	0.000	0.000	0.000
119	A	966	VAL	0	-0.029	-0.028	11.749	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	967	VAL	0	-0.006	-0.009	12.051	0.023	0.023	0.000	0.000	0.000	0.000
121	A	968	LEU	0	-0.038	-0.015	14.706	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	969	GLY	0	0.023	-0.005	18.392	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	970	LYS	1	0.818	0.921	19.235	0.209	0.209	0.000	0.000	0.000	0.000
124	A	971	ASP	-1	-0.762	-0.877	21.930	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	972	ILE	0	-0.042	-0.035	25.210	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	973	ALA	0	-0.023	-0.013	27.671	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	974	GLY	0	-0.055	-0.040	24.917	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	975	GLU	-1	-0.904	-0.946	22.471	-0.085	-0.085	0.000	0.000	0.000	0.000
129	A	976	PRO	0	-0.049	-0.004	17.554	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	977	VAL	0	0.000	-0.011	19.320	0.027	0.027	0.000	0.000	0.000	0.000
131	A	978	VAL	0	0.008	0.000	14.180	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	979	ALA	0	-0.021	-0.015	16.353	0.017	0.017	0.000	0.000	0.000	0.000
133	A	980	ASP	-1	-0.798	-0.904	16.116	0.258	0.258	0.000	0.000	0.000	0.000
134	A	981	LEU	0	0.075	0.033	15.686	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	982	ALA	0	0.057	0.021	17.178	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	983	LYS	1	0.795	0.885	18.905	-0.179	-0.179	0.000	0.000	0.000	0.000
137	A	984	MET	0	-0.062	0.026	18.898	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	985	PRO	0	-0.073	-0.031	22.119	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	986	HIS	0	0.103	0.066	21.903	0.012	0.012	0.000	0.000	0.000	0.000
140	A	987	LEU	0	0.002	-0.021	19.842	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	988	LEU	0	0.015	0.025	23.660	0.001	0.001	0.000	0.000	0.000	0.000
142	A	989	VAL	0	-0.024	-0.008	21.652	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	990	ALA	0	0.058	0.020	25.051	0.001	0.001	0.000	0.000	0.000	0.000
144	A	991	GLY	0	-0.011	0.007	28.141	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	992	THR	0	0.006	0.007	29.822	0.005	0.005	0.000	0.000	0.000	0.000
146	A	993	THR	0	0.061	0.017	29.648	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	994	GLY	0	-0.005	0.017	28.128	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	995	SER	0	-0.069	-0.044	28.560	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	996	GLY	0	0.041	0.008	24.292	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	997	ALA	0	0.033	0.044	22.726	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	998	SER	0	0.070	0.046	21.731	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	999	VAL	0	0.017	0.006	19.218	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	1000	GLY	0	0.021	0.001	18.094	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	1001	VAL	0	0.021	0.004	17.559	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	1002	ASN	0	0.064	0.040	15.294	0.017	0.017	0.000	0.000	0.000	0.000
156	A	1003	ALA	0	-0.004	0.007	13.496	-0.062	-0.062	0.000	0.000	0.000	0.000
157	A	1004	MET	0	-0.027	-0.008	12.802	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	1005	ILE	0	0.032	0.020	11.071	0.029	0.029	0.000	0.000	0.000	0.000
159	A	1006	LEU	0	0.039	0.002	9.197	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	1007	SER	0	-0.032	-0.003	7.875	-0.209	-0.209	0.000	0.000	0.000	0.000
161	A	1008	MET	0	0.026	0.023	7.628	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	1009	LEU	0	-0.037	0.002	5.871	0.377	0.377	0.000	0.000	0.000	0.000
163	A	1010	TYR	0	-0.038	-0.044	3.651	-1.398	-0.910	0.009	-0.210	-0.287	-0.001
164	A	1011	LYS	1	0.782	0.880	4.148	-0.715	-0.438	0.001	-0.054	-0.224	0.000
165	A	1012	ALA	0	-0.011	0.012	5.053	0.717	0.823	-0.001	-0.004	-0.100	0.000
166	A	1013	GLN	0	0.029	0.016	1.739	-1.258	-3.407	6.328	-1.422	-2.757	0.002
167	A	1014	PRO	0	-0.043	-0.029	6.202	-0.390	-0.390	0.000	0.000	0.000	0.000
168	A	1015	GLU	-1	-0.964	-0.986	8.625	1.132	1.132	0.000	0.000	0.000	0.000
169	A	1016	ASP	-1	-0.831	-0.906	8.032	1.738	1.738	0.000	0.000	0.000	0.000
170	A	1017	VAL	0	-0.061	-0.040	10.223	-0.191	-0.191	0.000	0.000	0.000	0.000
171	A	1018	ARG	1	0.835	0.923	11.220	-0.367	-0.367	0.000	0.000	0.000	0.000
172	A	1019	PHE	0	0.006	-0.009	10.355	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	1020	ILE	0	0.012	0.017	15.599	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	1021	MET	0	-0.030	-0.011	14.402	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	1022	ILE	0	-0.015	-0.008	19.813	0.000	0.000	0.000	0.000	0.000	0.000
176	A	1023	ASP	-1	-0.754	-0.885	22.703	-0.062	-0.062	0.000	0.000	0.000	0.000
177	A	1024	PRO	0	-0.047	-0.022	24.640	0.001	0.001	0.000	0.000	0.000	0.000
178	A	1025	LYS	1	0.909	0.943	28.245	0.020	0.020	0.000	0.000	0.000	0.000
179	A	1026	MET	0	-0.028	0.005	27.515	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	1027	LEU	0	0.012	0.006	24.042	0.005	0.005	0.000	0.000	0.000	0.000
181	A	1028	GLU	-1	-0.817	-0.857	22.110	-0.100	-0.100	0.000	0.000	0.000	0.000
182	A	1029	LEU	0	-0.023	-0.048	18.050	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	1030	SER	0	-0.043	-0.046	18.492	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	1031	VAL	0	-0.007	0.007	16.153	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	1032	TYR	0	-0.039	-0.062	12.289	-0.066	-0.066	0.000	0.000	0.000	0.000
186	A	1033	GLU	-1	-0.784	-0.902	14.808	0.040	0.040	0.000	0.000	0.000	0.000
187	A	1034	GLY	0	-0.053	-0.040	15.141	-0.040	-0.040	0.000	0.000	0.000	0.000
188	A	1035	ILE	0	-0.008	0.017	9.691	0.046	0.046	0.000	0.000	0.000	0.000
189	A	1036	PRO	0	0.046	0.010	7.882	0.045	0.045	0.000	0.000	0.000	0.000
190	A	1037	HIS	1	0.826	0.902	6.298	-0.652	-0.652	0.000	0.000	0.000	0.000
191	A	1038	LEU	0	-0.027	0.010	11.314	0.021	0.021	0.000	0.000	0.000	0.000
192	A	1039	LEU	0	-0.023	-0.039	14.933	0.033	0.033	0.000	0.000	0.000	0.000
193	A	1040	THR	0	-0.022	-0.013	17.517	0.002	0.002	0.000	0.000	0.000	0.000
194	A	1041	GLU	-1	-0.933	-0.956	19.078	0.046	0.046	0.000	0.000	0.000	0.000
195	A	1042	VAL	0	-0.017	-0.007	19.077	0.006	0.006	0.000	0.000	0.000	0.000
196	A	1043	VAL	0	-0.020	-0.015	21.358	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	1044	THR	0	0.022	0.007	24.663	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	1045	ASP	-1	-0.820	-0.904	27.445	0.016	0.016	0.000	0.000	0.000	0.000
199	A	1046	MET	0	-0.007	0.005	28.938	0.004	0.004	0.000	0.000	0.000	0.000
200	A	1047	LYS	1	0.888	0.943	31.741	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	1048	ASP	-1	-0.814	-0.908	28.285	0.046	0.046	0.000	0.000	0.000	0.000
202	A	1049	ALA	0	-0.001	0.013	27.388	0.010	0.010	0.000	0.000	0.000	0.000
203	A	1050	ALA	0	-0.032	-0.016	28.336	0.008	0.008	0.000	0.000	0.000	0.000
204	A	1051	ASN	0	-0.026	-0.015	30.099	0.007	0.007	0.000	0.000	0.000	0.000
205	A	1052	ALA	0	0.051	0.026	24.749	0.010	0.010	0.000	0.000	0.000	0.000
206	A	1053	LEU	0	-0.009	-0.002	25.753	0.015	0.015	0.000	0.000	0.000	0.000
207	A	1054	ARG	1	0.973	0.977	27.530	-0.067	-0.067	0.000	0.000	0.000	0.000
208	A	1055	TRP	0	0.028	0.025	21.391	0.007	0.007	0.000	0.000	0.000	0.000
209	A	1056	CYS	0	-0.022	-0.014	23.977	0.012	0.012	0.000	0.000	0.000	0.000
210	A	1057	VAL	0	-0.028	-0.016	25.712	0.008	0.008	0.000	0.000	0.000	0.000
211	A	1058	ASN	0	0.024	0.007	28.975	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1059	GLU	-1	-0.829	-0.897	22.713	0.231	0.231	0.000	0.000	0.000	0.000
213	A	1060	MET	0	-0.007	0.002	25.739	0.014	0.014	0.000	0.000	0.000	0.000
214	A	1061	GLU	-1	-0.888	-0.934	26.865	0.105	0.105	0.000	0.000	0.000	0.000
215	A	1062	ARG	1	0.766	0.864	22.376	-0.234	-0.234	0.000	0.000	0.000	0.000
216	A	1063	ARG	1	0.840	0.887	18.690	-0.298	-0.298	0.000	0.000	0.000	0.000
217	A	1064	TYR	0	-0.049	-0.064	26.142	0.008	0.008	0.000	0.000	0.000	0.000
218	A	1065	LYS	1	0.919	0.976	29.104	-0.140	-0.140	0.000	0.000	0.000	0.000
219	A	1066	LEU	0	0.017	0.018	24.963	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	1067	MET	0	-0.031	-0.006	24.511	0.003	0.003	0.000	0.000	0.000	0.000
221	A	1068	SER	0	-0.018	0.009	28.057	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	1069	ALA	0	-0.023	0.009	30.343	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	1070	LEU	0	-0.031	-0.012	25.681	0.000	0.000	0.000	0.000	0.000	0.000
224	A	1071	GLY	0	-0.024	-0.006	29.604	0.003	0.003	0.000	0.000	0.000	0.000
225	A	1072	VAL	0	-0.059	-0.038	24.946	0.004	0.004	0.000	0.000	0.000	0.000
226	A	1073	ARG	1	0.941	0.965	27.468	-0.146	-0.146	0.000	0.000	0.000	0.000
227	A	1074	ASN	0	-0.045	-0.014	22.481	-0.019	-0.019	0.000	0.000	0.000	0.000
228	A	1075	LEU	0	0.096	0.048	18.108	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	1076	ALA	0	-0.009	-0.018	18.901	0.021	0.021	0.000	0.000	0.000	0.000
230	A	1077	GLY	0	0.068	0.031	19.924	0.014	0.014	0.000	0.000	0.000	0.000
231	A	1078	TYR	0	0.011	0.007	20.663	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	1079	ASN	0	0.079	0.016	17.091	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	1080	GLU	-1	-0.960	-0.971	18.893	0.356	0.356	0.000	0.000	0.000	0.000
234	A	1081	LYS	1	0.961	0.988	20.320	-0.216	-0.216	0.000	0.000	0.000	0.000
235	A	1082	ILE	0	-0.009	-0.004	18.710	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	1083	ALA	0	-0.015	-0.008	17.507	0.011	0.011	0.000	0.000	0.000	0.000
237	A	1084	GLU	-1	-1.014	-0.995	18.760	0.232	0.232	0.000	0.000	0.000	0.000
238	A	1085	ALA	0	0.008	-0.009	22.127	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	1086	ASP	-1	-0.917	-0.951	17.172	0.398	0.398	0.000	0.000	0.000	0.000
240	A	1087	ARG	1	0.888	0.947	18.288	-0.368	-0.368	0.000	0.000	0.000	0.000
241	A	1088	MET	0	-0.062	-0.027	20.700	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	1089	MET	0	-0.014	-0.004	21.996	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	1090	ARG	1	0.917	0.971	23.699	-0.181	-0.181	0.000	0.000	0.000	0.000
244	A	1091	PRO	0	0.006	0.002	23.933	0.008	0.008	0.000	0.000	0.000	0.000
245	A	1092	ILE	0	0.033	0.004	24.650	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	1093	PRO	0	-0.013	-0.002	26.188	0.011	0.011	0.000	0.000	0.000	0.000
247	A	1094	ASP	-1	-0.840	-0.944	27.823	0.164	0.164	0.000	0.000	0.000	0.000
248	A	1095	PRO	0	-0.037	-0.019	29.050	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	1096	TYR	0	-0.087	-0.063	30.713	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	1097	TRP	0	0.003	0.024	31.309	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	1107	HIS	0	-0.041	-0.001	28.553	0.004	0.004	0.000	0.000	0.000	0.000
252	A	1108	PRO	0	-0.004	-0.002	26.579	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	1109	VAL	0	-0.002	-0.025	23.314	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	1110	LEU	0	-0.031	0.000	23.453	0.008	0.008	0.000	0.000	0.000	0.000
255	A	1111	LYS	1	0.994	0.984	15.832	-0.402	-0.402	0.000	0.000	0.000	0.000
256	A	1112	LYS	1	0.972	0.987	13.677	-0.689	-0.689	0.000	0.000	0.000	0.000
257	A	1113	GLU	-1	-0.811	-0.883	16.954	0.311	0.311	0.000	0.000	0.000	0.000
258	A	1114	PRO	0	-0.011	0.014	13.782	0.017	0.017	0.000	0.000	0.000	0.000
259	A	1115	TYR	0	0.008	0.006	13.943	-0.121	-0.121	0.000	0.000	0.000	0.000
260	A	1116	ILE	0	-0.020	-0.009	15.106	0.023	0.023	0.000	0.000	0.000	0.000
261	A	1117	VAL	0	0.000	-0.007	14.446	-0.026	-0.026	0.000	0.000	0.000	0.000
262	A	1118	VAL	0	-0.007	-0.013	17.094	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	1119	LEU	0	-0.012	-0.015	16.178	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	1120	VAL	0	-0.014	-0.003	19.981	0.000	0.000	0.000	0.000	0.000	0.000
265	A	1121	ASP	-1	-0.869	-0.951	22.104	-0.069	-0.069	0.000	0.000	0.000	0.000
266	A	1122	GLU	-1	-0.656	-0.796	23.816	-0.031	-0.031	0.000	0.000	0.000	0.000
267	A	1123	PHE	0	-0.021	-0.040	27.140	0.006	0.006	0.000	0.000	0.000	0.000
268	A	1124	ALA	0	0.009	0.000	28.641	0.005	0.005	0.000	0.000	0.000	0.000
269	A	1125	ASP	-1	-0.882	-0.923	30.577	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	1126	LEU	0	0.051	-0.017	27.757	0.004	0.004	0.000	0.000	0.000	0.000
271	A	1127	MET	0	-0.029	0.007	31.808	0.006	0.006	0.000	0.000	0.000	0.000
272	A	1128	MET	0	-0.021	-0.024	34.560	0.003	0.003	0.000	0.000	0.000	0.000
273	A	1129	THR	0	-0.064	-0.028	34.774	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	1130	VAL	0	-0.062	-0.020	34.400	0.002	0.002	0.000	0.000	0.000	0.000
275	A	1131	GLY	0	0.066	0.037	35.582	0.004	0.004	0.000	0.000	0.000	0.000
276	A	1132	LYS	1	0.947	0.970	35.944	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	1133	LYS	1	1.014	1.011	35.664	-0.039	-0.039	0.000	0.000	0.000	0.000
278	A	1134	VAL	0	0.056	0.025	30.710	0.006	0.006	0.000	0.000	0.000	0.000
279	A	1135	GLU	-1	-0.828	-0.900	32.739	0.028	0.028	0.000	0.000	0.000	0.000
280	A	1136	GLU	-1	-0.986	-0.978	33.876	0.048	0.048	0.000	0.000	0.000	0.000
281	A	1137	LEU	0	-0.045	-0.030	30.783	0.006	0.006	0.000	0.000	0.000	0.000
282	A	1138	ILE	0	-0.015	-0.009	28.611	0.008	0.008	0.000	0.000	0.000	0.000
283	A	1139	ALA	0	-0.019	-0.003	29.887	0.007	0.007	0.000	0.000	0.000	0.000
284	A	1140	ARG	1	0.883	0.935	31.934	-0.084	-0.084	0.000	0.000	0.000	0.000
285	A	1141	LEU	0	0.002	-0.014	25.391	0.008	0.008	0.000	0.000	0.000	0.000
286	A	1142	ALA	0	0.004	-0.020	27.274	0.011	0.011	0.000	0.000	0.000	0.000
287	A	1143	GLN	0	-0.069	-0.013	28.332	0.005	0.005	0.000	0.000	0.000	0.000
288	A	1144	LYS	1	0.943	0.968	29.352	-0.091	-0.091	0.000	0.000	0.000	0.000
289	A	1145	ALA	0	0.078	0.062	24.259	0.011	0.011	0.000	0.000	0.000	0.000
290	A	1146	ARG	1	0.959	0.991	23.195	-0.132	-0.132	0.000	0.000	0.000	0.000
291	A	1147	ALA	0	0.005	0.009	22.840	0.022	0.022	0.000	0.000	0.000	0.000
292	A	1148	ALA	0	0.022	0.008	23.808	0.019	0.019	0.000	0.000	0.000	0.000
293	A	1149	GLY	0	-0.012	-0.007	19.790	0.021	0.021	0.000	0.000	0.000	0.000
294	A	1150	ILE	0	-0.005	0.009	19.037	0.020	0.020	0.000	0.000	0.000	0.000
295	A	1151	HIS	0	-0.064	-0.051	18.710	0.006	0.006	0.000	0.000	0.000	0.000
296	A	1152	LEU	0	0.033	0.007	20.135	0.000	0.000	0.000	0.000	0.000	0.000
297	A	1153	VAL	0	0.003	0.014	18.250	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	1154	LEU	0	-0.028	-0.007	21.587	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	1155	ALA	0	0.036	0.021	22.736	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	1156	THR	0	-0.044	-0.039	24.804	0.004	0.004	0.000	0.000	0.000	0.000
301	A	1157	GLN	0	-0.025	-0.038	26.607	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	1158	ARG	1	0.838	0.905	30.103	0.027	0.027	0.000	0.000	0.000	0.000
303	A	1159	PRO	0	-0.021	-0.025	31.623	0.006	0.006	0.000	0.000	0.000	0.000
304	A	1160	SER	0	0.075	0.051	34.010	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1161	VAL	0	-0.018	-0.015	36.656	0.002	0.002	0.000	0.000	0.000	0.000
306	A	1162	ASP	-1	-0.857	-0.933	38.807	0.000	0.000	0.000	0.000	0.000	0.000
307	A	1163	VAL	0	-0.092	-0.030	32.262	0.003	0.003	0.000	0.000	0.000	0.000
308	A	1164	ILE	0	-0.031	-0.019	31.185	0.004	0.004	0.000	0.000	0.000	0.000
309	A	1165	THR	0	-0.015	-0.035	34.176	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1166	GLY	0	0.032	0.006	35.912	0.001	0.001	0.000	0.000	0.000	0.000
311	A	1167	LEU	0	0.050	0.018	36.061	0.003	0.003	0.000	0.000	0.000	0.000
312	A	1168	ILE	0	0.013	0.032	30.775	0.006	0.006	0.000	0.000	0.000	0.000
313	A	1169	LYS	1	0.800	0.907	31.794	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	1170	ALA	0	-0.009	-0.003	32.967	0.002	0.002	0.000	0.000	0.000	0.000
315	A	1171	ASN	0	-0.042	-0.039	31.059	0.011	0.011	0.000	0.000	0.000	0.000
316	A	1172	ILE	0	-0.023	0.006	26.766	0.009	0.009	0.000	0.000	0.000	0.000
317	A	1173	PRO	0	-0.024	-0.011	26.869	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	1174	THR	0	-0.019	-0.006	23.489	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	1175	ARG	1	0.863	0.931	26.268	-0.020	-0.020	0.000	0.000	0.000	0.000
320	A	1176	ILE	0	0.006	-0.010	21.835	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	1177	ALA	0	-0.003	0.006	26.095	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	1178	PHE	0	0.028	-0.001	22.009	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	1179	THR	0	0.002	-0.014	28.118	0.004	0.004	0.000	0.000	0.000	0.000
324	A	1180	VAL	0	-0.002	0.007	31.408	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	1181	SER	0	0.062	0.020	34.052	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	1182	SER	0	-0.045	-0.064	37.530	0.002	0.002	0.000	0.000	0.000	0.000
327	A	1183	LYS	1	0.954	0.953	38.268	0.021	0.021	0.000	0.000	0.000	0.000
328	A	1184	ILE	0	0.027	0.024	39.288	0.002	0.002	0.000	0.000	0.000	0.000
329	A	1185	ASP	-1	-0.756	-0.835	35.733	-0.026	-0.026	0.000	0.000	0.000	0.000
330	A	1186	SER	0	0.002	-0.008	34.688	0.000	0.000	0.000	0.000	0.000	0.000
331	A	1187	ARG	1	0.876	0.945	35.214	0.015	0.015	0.000	0.000	0.000	0.000
332	A	1188	THR	0	0.004	0.022	35.350	0.005	0.005	0.000	0.000	0.000	0.000
333	A	1189	ILE	0	-0.016	-0.005	30.321	0.004	0.004	0.000	0.000	0.000	0.000
334	A	1190	LEU	0	-0.020	-0.031	30.071	0.004	0.004	0.000	0.000	0.000	0.000
335	A	1191	ASP	-1	-0.853	-0.928	33.597	0.010	0.010	0.000	0.000	0.000	0.000
336	A	1192	GLN	0	-0.037	-0.033	35.573	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	1193	ALA	0	-0.094	-0.036	36.502	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	1194	GLY	0	0.064	0.020	35.724	0.001	0.001	0.000	0.000	0.000	0.000
339	A	1195	ALA	0	0.085	0.036	32.286	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	1196	GLU	-1	-0.841	-0.892	33.736	-0.039	-0.039	0.000	0.000	0.000	0.000
341	A	1197	SER	0	-0.026	-0.031	35.693	0.000	0.000	0.000	0.000	0.000	0.000
342	A	1198	LEU	0	-0.111	-0.011	29.598	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	1199	LEU	0	-0.021	-0.027	31.252	0.001	0.001	0.000	0.000	0.000	0.000
344	A	1200	GLY	0	0.055	0.039	30.043	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	1201	MET	0	-0.008	-0.015	26.702	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	1202	GLY	0	0.066	0.030	23.961	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	1203	ASP	-1	-0.802	-0.865	24.562	-0.081	-0.081	0.000	0.000	0.000	0.000
348	A	1204	MET	0	-0.003	0.004	22.926	0.003	0.003	0.000	0.000	0.000	0.000
349	A	1205	LEU	0	-0.037	-0.016	27.110	0.002	0.002	0.000	0.000	0.000	0.000
350	A	1206	TYR	0	0.027	0.006	22.445	0.004	0.004	0.000	0.000	0.000	0.000
351	A	1207	SER	0	0.020	-0.004	26.578	0.002	0.002	0.000	0.000	0.000	0.000
352	A	1208	GLY	0	0.030	0.020	26.904	0.004	0.004	0.000	0.000	0.000	0.000
353	A	1209	PRO	0	0.019	0.012	26.500	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	1210	ASN	0	-0.037	-0.020	27.701	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	1211	SER	0	0.012	-0.014	30.440	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	1212	THR	0	0.029	0.033	32.340	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	1213	LEU	0	-0.039	-0.016	33.198	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	1214	PRO	0	-0.013	0.011	30.594	0.001	0.001	0.000	0.000	0.000	0.000
359	A	1215	VAL	0	0.002	-0.007	26.443	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	1216	ARG	1	0.788	0.872	27.721	0.067	0.067	0.000	0.000	0.000	0.000
361	A	1217	VAL	0	-0.012	-0.013	21.933	0.000	0.000	0.000	0.000	0.000	0.000
362	A	1218	HIS	0	-0.042	-0.030	24.121	0.004	0.004	0.000	0.000	0.000	0.000
363	A	1219	GLY	0	0.029	-0.001	20.939	-0.012	-0.012	0.000	0.000	0.000	0.000
364	A	1220	ALA	0	-0.013	-0.008	16.475	-0.009	-0.009	0.000	0.000	0.000	0.000
365	A	1221	PHE	0	-0.064	-0.029	18.482	0.009	0.009	0.000	0.000	0.000	0.000
366	A	1222	VAL	0	0.024	0.004	14.257	-0.045	-0.045	0.000	0.000	0.000	0.000
367	A	1223	ARG	1	0.913	0.947	16.864	0.438	0.438	0.000	0.000	0.000	0.000
368	A	1224	ASP	-1	-0.783	-0.899	16.820	-0.276	-0.276	0.000	0.000	0.000	0.000
369	A	1225	GLN	0	-0.048	-0.019	17.111	0.018	0.018	0.000	0.000	0.000	0.000
370	A	1226	GLU	-1	-0.777	-0.886	13.380	-0.590	-0.590	0.000	0.000	0.000	0.000
371	A	1227	VAL	0	0.037	0.032	12.530	-0.121	-0.121	0.000	0.000	0.000	0.000
372	A	1228	HIS	0	-0.016	-0.022	12.672	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	1229	ALA	0	-0.038	-0.010	12.598	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	1230	VAL	0	0.016	-0.002	7.164	-0.075	-0.075	0.000	0.000	0.000	0.000
375	A	1231	VAL	0	-0.004	-0.009	8.661	-0.060	-0.060	0.000	0.000	0.000	0.000
376	A	1232	GLN	0	-0.036	-0.035	10.763	0.082	0.082	0.000	0.000	0.000	0.000
377	A	1233	ASP	-1	-0.802	-0.886	5.137	-2.365	-2.355	-0.001	-0.003	-0.005	0.000
378	A	1234	TRP	0	-0.009	-0.041	3.073	-0.735	0.522	0.155	-0.410	-1.003	-0.004
379	A	1235	LYS	1	0.891	0.959	7.407	0.418	0.418	0.000	0.000	0.000	0.000
380	A	1236	ALA	0	-0.017	0.011	8.625	0.099	0.099	0.000	0.000	0.000	0.000
381	A	1237	ARG	1	0.802	0.897	2.612	-0.274	1.028	2.301	-0.974	-2.628	-0.005
382	A	1238	GLY	0	0.007	0.014	7.420	0.154	0.154	0.000	0.000	0.000	0.000
383	A	1239	ARG	1	0.950	0.969	10.267	-0.102	-0.102	0.000	0.000	0.000	0.000
384	A	1240	PRO	0	-0.039	0.003	12.541	0.068	0.068	0.000	0.000	0.000	0.000
385	A	1241	GLN	0	-0.007	0.010	13.805	-0.021	-0.021	0.000	0.000	0.000	0.000
386	A	1242	TYR	0	0.008	0.003	15.762	0.026	0.026	0.000	0.000	0.000	0.000
387	A	1243	VAL	0	-0.016	-0.003	18.675	0.013	0.013	0.000	0.000	0.000	0.000
388	A	1244	ASP	-1	-0.880	-0.939	21.029	0.113	0.113	0.000	0.000	0.000	0.000
389	A	1245	GLY	0	-0.026	-0.034	24.682	0.006	0.006	0.000	0.000	0.000	0.000
390	A	1246	ILE	0	-0.068	-0.028	21.510	-0.007	-0.007	0.000	0.000	0.000	0.000
391	A	1247	THR	0	0.060	0.021	25.864	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	1248	SER	0	-0.046	-0.002	27.801	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:840:LEU)