FMO DATABASE

FMODB ID: N14YQ

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	OptAll
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	-6434983.093873
FMO2-HF: Nuclear repulsion	6283306.410537
FMO2-HF: Total energy	-151676.683336
FMO2-MP2: Total energy	-152117.172546

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.
-8.528	-3.292	7.285	-3.843	-8.679	-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 : 0.016 / q_NPA : 0.005

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	0.006	-0.015	3.792	-1.390	-0.116	-0.004	-0.643	-0.627	0.003
4	A	843	LEU	0	0.008	-0.004	6.357	0.266	0.266	0.000	0.000	0.000	0.000
5	A	844	ASP	-1	-0.941	-0.946	8.590	-1.039	-1.039	0.000	0.000	0.000	0.000
6	A	845	LEU	0	-0.011	0.010	7.572	0.194	0.194	0.000	0.000	0.000	0.000
7	A	846	LEU	0	-0.029	-0.006	9.802	0.171	0.171	0.000	0.000	0.000	0.000
8	A	847	THR	0	0.000	-0.003	13.066	0.033	0.033	0.000	0.000	0.000	0.000
9	A	848	PRO	0	-0.003	-0.002	15.775	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	849	PRO	0	-0.037	-0.011	16.596	0.060	0.060	0.000	0.000	0.000	0.000
11	A	858	THR	0	0.055	0.020	39.388	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	859	PHE	0	0.084	0.041	41.112	0.001	0.001	0.000	0.000	0.000	0.000
13	A	860	ALA	0	-0.017	-0.021	40.759	0.001	0.001	0.000	0.000	0.000	0.000
14	A	861	LEU	0	-0.013	0.001	37.386	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	862	GLU	-1	-0.808	-0.877	41.746	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	863	GLN	0	-0.017	-0.016	45.163	0.003	0.003	0.000	0.000	0.000	0.000
17	A	864	MET	0	-0.046	-0.009	41.574	0.001	0.001	0.000	0.000	0.000	0.000
18	A	865	ALA	0	0.034	0.015	44.100	0.001	0.001	0.000	0.000	0.000	0.000
19	A	866	ARG	1	1.001	0.999	45.391	0.035	0.035	0.000	0.000	0.000	0.000
20	A	867	LEU	0	-0.007	-0.004	47.096	0.002	0.002	0.000	0.000	0.000	0.000
21	A	868	VAL	0	0.007	0.000	43.759	0.001	0.001	0.000	0.000	0.000	0.000
22	A	869	GLU	-1	-0.886	-0.945	47.212	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	870	ALA	0	-0.021	-0.006	50.016	0.002	0.002	0.000	0.000	0.000	0.000
24	A	871	ARG	1	0.827	0.899	48.920	0.039	0.039	0.000	0.000	0.000	0.000
25	A	872	LEU	0	-0.048	-0.018	47.150	0.001	0.001	0.000	0.000	0.000	0.000
26	A	873	ALA	0	-0.011	-0.019	51.404	0.002	0.002	0.000	0.000	0.000	0.000
27	A	874	ASP	-1	-0.849	-0.906	53.874	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	875	PHE	0	-0.020	0.004	52.099	0.001	0.001	0.000	0.000	0.000	0.000
29	A	876	ARG	1	0.964	0.990	56.095	0.018	0.018	0.000	0.000	0.000	0.000
30	A	877	ILE	0	-0.060	-0.050	50.732	0.002	0.002	0.000	0.000	0.000	0.000
31	A	878	LYS	1	0.855	0.936	52.856	0.020	0.020	0.000	0.000	0.000	0.000
32	A	879	ALA	0	-0.013	-0.030	49.199	0.001	0.001	0.000	0.000	0.000	0.000
33	A	880	ASP	-1	-0.739	-0.836	50.072	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	881	VAL	0	-0.042	-0.026	44.410	0.000	0.000	0.000	0.000	0.000	0.000
35	A	882	VAL	0	-0.021	-0.013	44.662	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	883	ASN	0	-0.046	-0.020	38.895	0.001	0.001	0.000	0.000	0.000	0.000
37	A	884	TYR	0	-0.050	-0.064	39.185	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	885	SER	0	-0.003	0.004	34.290	0.000	0.000	0.000	0.000	0.000	0.000
39	A	886	PRO	0	-0.013	0.000	33.721	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	887	GLY	0	0.077	0.040	29.753	0.001	0.001	0.000	0.000	0.000	0.000
41	A	888	PRO	0	-0.054	-0.018	25.262	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	889	VAL	0	-0.017	-0.017	27.153	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	890	ILE	0	-0.008	0.005	29.955	0.005	0.005	0.000	0.000	0.000	0.000
44	A	891	THR	0	0.028	-0.001	32.782	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	892	ARG	1	0.862	0.931	33.534	0.048	0.048	0.000	0.000	0.000	0.000
46	A	893	PHE	0	0.030	0.005	36.746	0.001	0.001	0.000	0.000	0.000	0.000
47	A	894	GLU	-1	-0.808	-0.900	38.740	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	895	LEU	0	-0.019	-0.008	42.115	0.001	0.001	0.000	0.000	0.000	0.000
49	A	896	ASN	0	-0.003	-0.013	45.553	0.003	0.003	0.000	0.000	0.000	0.000
50	A	897	LEU	0	-0.002	-0.012	47.210	0.000	0.000	0.000	0.000	0.000	0.000
51	A	898	ALA	0	0.027	0.021	50.209	0.001	0.001	0.000	0.000	0.000	0.000
52	A	899	PRO	0	0.043	0.001	53.529	0.000	0.000	0.000	0.000	0.000	0.000
53	A	900	GLY	0	0.011	0.017	54.317	0.000	0.000	0.000	0.000	0.000	0.000
54	A	901	VAL	0	-0.066	-0.030	50.888	0.000	0.000	0.000	0.000	0.000	0.000
55	A	902	LYS	1	0.900	0.938	47.147	0.014	0.014	0.000	0.000	0.000	0.000
56	A	903	ALA	0	0.072	0.036	44.774	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	904	ALA	0	0.002	0.003	45.915	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	905	ARG	1	0.821	0.905	46.900	0.020	0.020	0.000	0.000	0.000	0.000
59	A	906	ILE	0	0.059	0.033	45.545	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	907	SER	0	0.010	-0.006	43.284	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	908	ASN	0	-0.062	-0.043	44.397	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	909	LEU	0	0.056	0.045	47.173	0.000	0.000	0.000	0.000	0.000	0.000
63	A	910	SER	0	-0.013	0.005	42.499	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	911	ARG	1	0.879	0.917	39.200	0.050	0.050	0.000	0.000	0.000	0.000
65	A	912	ASP	-1	-0.787	-0.874	45.220	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	913	LEU	0	-0.009	0.006	44.805	0.000	0.000	0.000	0.000	0.000	0.000
67	A	914	ALA	0	-0.022	-0.017	42.530	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	915	ARG	1	0.890	0.930	44.240	0.037	0.037	0.000	0.000	0.000	0.000
69	A	916	SER	0	-0.011	-0.008	47.051	0.001	0.001	0.000	0.000	0.000	0.000
70	A	917	LEU	0	-0.029	-0.010	44.667	0.001	0.001	0.000	0.000	0.000	0.000
71	A	918	SER	0	-0.004	0.007	43.299	0.000	0.000	0.000	0.000	0.000	0.000
72	A	919	THR	0	-0.081	-0.046	40.503	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	920	VAL	0	0.029	0.009	37.578	0.002	0.002	0.000	0.000	0.000	0.000
74	A	921	ALA	0	0.000	0.004	37.434	0.003	0.003	0.000	0.000	0.000	0.000
75	A	922	VAL	0	0.028	0.011	38.963	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	923	ARG	1	0.859	0.935	33.640	0.054	0.054	0.000	0.000	0.000	0.000
77	A	924	VAL	0	-0.005	-0.002	38.162	0.000	0.000	0.000	0.000	0.000	0.000
78	A	925	VAL	0	-0.061	-0.023	36.065	0.000	0.000	0.000	0.000	0.000	0.000
79	A	926	GLU	-1	-0.828	-0.920	39.214	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	927	VAL	0	0.040	0.012	38.294	0.002	0.002	0.000	0.000	0.000	0.000
81	A	928	ILE	0	0.012	0.016	36.722	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	929	PRO	0	-0.027	-0.012	33.457	0.003	0.003	0.000	0.000	0.000	0.000
83	A	930	GLY	0	0.034	0.014	36.052	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	931	LYS	1	0.821	0.905	38.160	0.031	0.031	0.000	0.000	0.000	0.000
85	A	932	PRO	0	-0.008	0.010	41.158	0.000	0.000	0.000	0.000	0.000	0.000
86	A	933	TYR	0	-0.006	-0.005	42.364	0.000	0.000	0.000	0.000	0.000	0.000
87	A	934	VAL	0	-0.002	0.003	41.941	0.000	0.000	0.000	0.000	0.000	0.000
88	A	935	GLY	0	0.002	0.000	39.088	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	936	LEU	0	-0.016	-0.014	40.137	0.001	0.001	0.000	0.000	0.000	0.000
90	A	937	GLU	-1	-0.756	-0.851	34.123	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	938	LEU	0	0.025	0.012	36.998	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	939	PRO	0	0.017	0.004	34.738	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	940	ASN	0	-0.013	0.011	32.074	0.010	0.010	0.000	0.000	0.000	0.000
94	A	941	LYS	1	0.957	0.959	34.569	0.061	0.061	0.000	0.000	0.000	0.000
95	A	942	LYS	1	0.919	0.976	29.559	0.132	0.132	0.000	0.000	0.000	0.000
96	A	943	ARG	1	0.867	0.926	27.158	0.134	0.134	0.000	0.000	0.000	0.000
97	A	944	GLN	0	-0.027	-0.018	25.819	0.006	0.006	0.000	0.000	0.000	0.000
98	A	945	THR	0	0.012	0.012	21.333	0.014	0.014	0.000	0.000	0.000	0.000
99	A	946	VAL	0	0.011	0.018	19.432	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	947	TYR	0	0.049	0.017	17.039	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	948	LEU	0	0.036	0.022	11.472	0.004	0.004	0.000	0.000	0.000	0.000
102	A	949	ARG	1	0.958	0.970	11.415	0.741	0.741	0.000	0.000	0.000	0.000
103	A	950	GLU	-1	-0.841	-0.905	12.505	-0.255	-0.255	0.000	0.000	0.000	0.000
104	A	951	VAL	0	-0.047	-0.027	14.638	0.041	0.041	0.000	0.000	0.000	0.000
105	A	952	LEU	0	-0.024	-0.007	8.213	0.060	0.060	0.000	0.000	0.000	0.000
106	A	953	ASP	-1	-0.834	-0.902	10.132	-0.519	-0.519	0.000	0.000	0.000	0.000
107	A	954	ASN	0	-0.007	0.000	11.890	0.113	0.113	0.000	0.000	0.000	0.000
108	A	955	ALA	0	0.070	0.036	13.074	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	956	LYS	1	0.787	0.876	14.282	0.107	0.107	0.000	0.000	0.000	0.000
110	A	957	PHE	0	-0.031	-0.003	7.023	0.059	0.059	0.000	0.000	0.000	0.000
111	A	958	ARG	1	0.820	0.891	8.991	0.532	0.532	0.000	0.000	0.000	0.000
112	A	959	ASP	-1	-0.846	-0.932	10.414	0.244	0.244	0.000	0.000	0.000	0.000
113	A	960	ASN	0	-0.049	-0.012	12.857	0.095	0.095	0.000	0.000	0.000	0.000
114	A	961	PRO	0	0.044	0.026	12.000	0.070	0.070	0.000	0.000	0.000	0.000
115	A	962	SER	0	-0.051	-0.030	13.201	0.091	0.091	0.000	0.000	0.000	0.000
116	A	963	PRO	0	0.059	0.038	10.007	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	964	LEU	0	-0.006	-0.007	10.459	-0.079	-0.079	0.000	0.000	0.000	0.000
118	A	965	THR	0	-0.044	-0.037	11.305	-0.080	-0.080	0.000	0.000	0.000	0.000
119	A	966	VAL	0	-0.019	-0.022	11.745	-0.052	-0.052	0.000	0.000	0.000	0.000
120	A	967	VAL	0	0.001	-0.002	12.386	0.037	0.037	0.000	0.000	0.000	0.000
121	A	968	LEU	0	-0.032	-0.008	14.996	0.004	0.004	0.000	0.000	0.000	0.000
122	A	969	GLY	0	0.003	-0.012	18.700	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	970	LYS	1	0.795	0.907	19.337	0.197	0.197	0.000	0.000	0.000	0.000
124	A	971	ASP	-1	-0.755	-0.874	22.122	-0.078	-0.078	0.000	0.000	0.000	0.000
125	A	972	ILE	0	-0.048	-0.046	25.503	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	973	ALA	0	-0.020	-0.001	27.884	0.002	0.002	0.000	0.000	0.000	0.000
127	A	974	GLY	0	-0.042	-0.032	25.087	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	975	GLU	-1	-0.806	-0.883	22.162	-0.088	-0.088	0.000	0.000	0.000	0.000
129	A	976	PRO	0	-0.022	-0.013	17.910	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	977	VAL	0	-0.019	-0.008	19.483	0.028	0.028	0.000	0.000	0.000	0.000
131	A	978	VAL	0	0.007	-0.003	14.405	-0.031	-0.031	0.000	0.000	0.000	0.000
132	A	979	ALA	0	0.001	0.009	16.929	0.025	0.025	0.000	0.000	0.000	0.000
133	A	980	ASP	-1	-0.739	-0.854	16.206	0.168	0.168	0.000	0.000	0.000	0.000
134	A	981	LEU	0	0.075	0.026	16.047	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	982	ALA	0	0.037	0.025	17.525	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	983	LYS	1	0.791	0.863	19.153	-0.145	-0.145	0.000	0.000	0.000	0.000
137	A	984	MET	0	-0.050	0.039	18.950	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	985	PRO	0	-0.019	-0.002	22.392	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	986	HIS	0	0.055	0.032	21.989	0.005	0.005	0.000	0.000	0.000	0.000
140	A	987	LEU	0	-0.010	-0.012	19.291	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	988	LEU	0	0.006	0.016	23.700	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	989	VAL	0	-0.010	-0.006	21.693	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	990	ALA	0	0.041	0.013	25.143	0.002	0.002	0.000	0.000	0.000	0.000
144	A	991	GLY	0	-0.011	-0.012	28.162	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	992	THR	0	-0.006	-0.027	30.002	0.005	0.005	0.000	0.000	0.000	0.000
146	A	993	THR	0	0.041	0.019	29.946	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	994	GLY	0	0.030	0.028	28.538	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	995	SER	0	-0.101	-0.055	28.669	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	996	GLY	0	0.038	-0.006	24.781	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	997	ALA	0	0.013	0.022	23.004	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	998	SER	0	0.095	0.049	21.728	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	999	VAL	0	0.011	0.012	19.424	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	1000	GLY	0	0.017	0.010	18.151	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	1001	VAL	0	0.025	0.004	17.585	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	1002	ASN	0	0.075	0.047	15.505	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	1003	ALA	0	0.012	0.012	13.707	-0.070	-0.070	0.000	0.000	0.000	0.000
157	A	1004	MET	0	-0.043	-0.005	12.897	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	1005	ILE	0	0.022	0.012	11.564	0.013	0.013	0.000	0.000	0.000	0.000
159	A	1006	LEU	0	0.025	-0.001	9.319	-0.042	-0.042	0.000	0.000	0.000	0.000
160	A	1007	SER	0	-0.046	-0.026	8.018	-0.201	-0.201	0.000	0.000	0.000	0.000
161	A	1008	MET	0	-0.002	0.013	7.956	0.017	0.017	0.000	0.000	0.000	0.000
162	A	1009	LEU	0	-0.032	-0.004	5.976	0.280	0.280	0.000	0.000	0.000	0.000
163	A	1010	TYR	0	-0.012	-0.031	3.886	-1.158	-0.856	0.002	-0.110	-0.195	0.000
164	A	1011	LYS	1	0.754	0.876	4.376	-0.425	-0.249	-0.001	-0.020	-0.154	0.000
165	A	1012	ALA	0	-0.016	0.011	5.441	0.972	0.972	0.000	0.000	0.000	0.000
166	A	1013	GLN	0	0.038	0.000	1.881	-2.714	-2.702	4.385	-1.425	-2.973	-0.005
167	A	1014	PRO	0	-0.041	-0.035	4.948	-0.303	-0.303	0.000	0.000	0.000	0.000
168	A	1015	GLU	-1	-0.825	-0.901	8.051	0.720	0.720	0.000	0.000	0.000	0.000
169	A	1016	ASP	-1	-0.832	-0.896	7.854	1.328	1.328	0.000	0.000	0.000	0.000
170	A	1017	VAL	0	-0.022	-0.026	9.998	-0.132	-0.132	0.000	0.000	0.000	0.000
171	A	1018	ARG	1	0.801	0.912	10.588	-0.231	-0.231	0.000	0.000	0.000	0.000
172	A	1019	PHE	0	0.018	0.000	10.653	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	1020	ILE	0	0.003	0.001	15.629	0.006	0.006	0.000	0.000	0.000	0.000
174	A	1021	MET	0	-0.002	0.017	14.481	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	1022	ILE	0	-0.035	-0.015	19.882	0.008	0.008	0.000	0.000	0.000	0.000
176	A	1023	ASP	-1	-0.771	-0.905	22.626	-0.126	-0.126	0.000	0.000	0.000	0.000
177	A	1024	PRO	0	-0.011	-0.002	24.637	0.002	0.002	0.000	0.000	0.000	0.000
178	A	1025	LYS	1	0.837	0.895	28.156	0.054	0.054	0.000	0.000	0.000	0.000
179	A	1026	MET	0	-0.062	-0.013	27.906	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	1027	LEU	0	0.012	0.005	24.022	0.006	0.006	0.000	0.000	0.000	0.000
181	A	1028	GLU	-1	-0.809	-0.889	22.387	-0.146	-0.146	0.000	0.000	0.000	0.000
182	A	1029	LEU	0	-0.030	-0.025	18.147	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	1030	SER	0	-0.038	-0.039	18.424	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	1031	VAL	0	-0.002	0.013	16.642	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	1032	TYR	0	-0.022	-0.055	12.406	-0.073	-0.073	0.000	0.000	0.000	0.000
186	A	1033	GLU	-1	-0.736	-0.844	14.293	-0.063	-0.063	0.000	0.000	0.000	0.000
187	A	1034	GLY	0	-0.028	-0.027	14.655	-0.037	-0.037	0.000	0.000	0.000	0.000
188	A	1035	ILE	0	-0.005	0.000	8.436	0.010	0.010	0.000	0.000	0.000	0.000
189	A	1036	PRO	0	0.016	-0.005	7.138	0.055	0.055	0.000	0.000	0.000	0.000
190	A	1037	HIS	1	0.788	0.889	5.814	-0.225	-0.225	0.000	0.000	0.000	0.000
191	A	1038	LEU	0	-0.004	0.013	10.438	0.024	0.024	0.000	0.000	0.000	0.000
192	A	1039	LEU	0	-0.027	-0.019	14.242	0.038	0.038	0.000	0.000	0.000	0.000
193	A	1040	THR	0	-0.044	-0.032	16.746	0.010	0.010	0.000	0.000	0.000	0.000
194	A	1041	GLU	-1	-0.907	-0.941	18.429	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	1042	VAL	0	-0.030	-0.030	18.821	0.008	0.008	0.000	0.000	0.000	0.000
196	A	1043	VAL	0	-0.008	0.003	21.189	0.001	0.001	0.000	0.000	0.000	0.000
197	A	1044	THR	0	0.036	0.020	24.549	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	1045	ASP	-1	-0.790	-0.864	27.336	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	1046	MET	0	0.021	0.015	28.867	0.003	0.003	0.000	0.000	0.000	0.000
200	A	1047	LYS	1	0.803	0.873	31.842	0.015	0.015	0.000	0.000	0.000	0.000
201	A	1048	ASP	-1	-0.817	-0.879	28.013	0.003	0.003	0.000	0.000	0.000	0.000
202	A	1049	ALA	0	0.022	0.019	27.132	0.007	0.007	0.000	0.000	0.000	0.000
203	A	1050	ALA	0	-0.021	-0.016	28.094	0.006	0.006	0.000	0.000	0.000	0.000
204	A	1051	ASN	0	-0.062	-0.028	29.497	0.006	0.006	0.000	0.000	0.000	0.000
205	A	1052	ALA	0	0.082	0.045	24.310	0.008	0.008	0.000	0.000	0.000	0.000
206	A	1053	LEU	0	0.003	0.007	25.550	0.011	0.011	0.000	0.000	0.000	0.000
207	A	1054	ARG	1	0.983	0.983	27.427	-0.032	-0.032	0.000	0.000	0.000	0.000
208	A	1055	TRP	0	0.028	0.014	20.570	0.006	0.006	0.000	0.000	0.000	0.000
209	A	1056	CYS	0	-0.026	-0.018	23.442	0.012	0.012	0.000	0.000	0.000	0.000
210	A	1057	VAL	0	-0.038	-0.015	25.061	0.008	0.008	0.000	0.000	0.000	0.000
211	A	1058	ASN	0	0.006	0.001	27.927	0.003	0.003	0.000	0.000	0.000	0.000
212	A	1059	GLU	-1	-0.745	-0.842	21.025	0.168	0.168	0.000	0.000	0.000	0.000
213	A	1060	MET	0	-0.020	0.000	24.884	0.012	0.012	0.000	0.000	0.000	0.000
214	A	1061	GLU	-1	-0.821	-0.881	26.081	0.070	0.070	0.000	0.000	0.000	0.000
215	A	1062	ARG	1	0.772	0.856	21.391	-0.167	-0.167	0.000	0.000	0.000	0.000
216	A	1063	ARG	1	0.799	0.870	17.953	-0.198	-0.198	0.000	0.000	0.000	0.000
217	A	1064	TYR	0	-0.042	-0.049	25.360	0.005	0.005	0.000	0.000	0.000	0.000
218	A	1065	LYS	1	0.866	0.972	28.664	-0.103	-0.103	0.000	0.000	0.000	0.000
219	A	1066	LEU	0	0.028	0.027	24.304	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	1067	MET	0	-0.042	-0.013	25.034	0.008	0.008	0.000	0.000	0.000	0.000
221	A	1068	SER	0	-0.034	-0.034	27.331	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	1069	ALA	0	-0.033	-0.014	29.823	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	1070	LEU	0	0.023	0.024	25.238	0.002	0.002	0.000	0.000	0.000	0.000
224	A	1071	GLY	0	0.003	0.015	28.839	0.006	0.006	0.000	0.000	0.000	0.000
225	A	1072	VAL	0	-0.065	-0.033	24.658	0.007	0.007	0.000	0.000	0.000	0.000
226	A	1073	ARG	1	0.953	0.970	27.168	-0.117	-0.117	0.000	0.000	0.000	0.000
227	A	1074	ASN	0	-0.029	-0.018	22.699	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	1075	LEU	0	0.048	0.028	17.356	0.005	0.005	0.000	0.000	0.000	0.000
229	A	1076	ALA	0	-0.022	0.001	18.506	0.021	0.021	0.000	0.000	0.000	0.000
230	A	1077	GLY	0	0.113	0.050	19.543	0.016	0.016	0.000	0.000	0.000	0.000
231	A	1078	TYR	0	-0.062	-0.044	19.945	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	1079	ASN	0	0.052	0.001	15.884	-0.022	-0.022	0.000	0.000	0.000	0.000
233	A	1080	GLU	-1	-0.950	-0.972	18.147	0.304	0.304	0.000	0.000	0.000	0.000
234	A	1081	LYS	1	0.878	0.936	19.953	-0.179	-0.179	0.000	0.000	0.000	0.000
235	A	1082	ILE	0	-0.049	-0.013	17.945	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	1083	ALA	0	0.031	0.013	16.901	0.005	0.005	0.000	0.000	0.000	0.000
237	A	1084	GLU	-1	-0.885	-0.926	18.345	0.248	0.248	0.000	0.000	0.000	0.000
238	A	1085	ALA	0	-0.017	-0.009	21.651	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	1086	ASP	-1	-0.932	-0.969	16.384	0.370	0.370	0.000	0.000	0.000	0.000
240	A	1087	ARG	1	0.809	0.891	18.605	-0.321	-0.321	0.000	0.000	0.000	0.000
241	A	1088	MET	0	-0.063	-0.029	20.553	-0.021	-0.021	0.000	0.000	0.000	0.000
242	A	1089	MET	0	-0.021	-0.004	21.351	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	1090	ARG	1	0.912	0.968	23.208	-0.164	-0.164	0.000	0.000	0.000	0.000
244	A	1091	PRO	0	0.025	0.007	23.021	0.003	0.003	0.000	0.000	0.000	0.000
245	A	1092	ILE	0	0.012	0.004	24.027	-0.015	-0.015	0.000	0.000	0.000	0.000
246	A	1093	PRO	0	0.006	0.009	25.353	0.007	0.007	0.000	0.000	0.000	0.000
247	A	1094	ASP	-1	-0.822	-0.941	27.116	0.127	0.127	0.000	0.000	0.000	0.000
248	A	1095	PRO	0	-0.047	-0.015	28.376	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	1096	TYR	0	-0.054	-0.054	30.262	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	1097	TRP	0	0.017	0.018	30.573	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	1107	HIS	0	-0.045	-0.015	27.652	0.010	0.010	0.000	0.000	0.000	0.000
252	A	1108	PRO	0	0.001	0.014	26.153	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	1109	VAL	0	-0.020	-0.027	21.824	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	1110	LEU	0	-0.008	0.004	22.505	0.006	0.006	0.000	0.000	0.000	0.000
255	A	1111	LYS	1	0.971	0.970	14.720	-0.336	-0.336	0.000	0.000	0.000	0.000
256	A	1112	LYS	1	0.876	0.926	11.039	-0.714	-0.714	0.000	0.000	0.000	0.000
257	A	1113	GLU	-1	-0.771	-0.842	16.140	0.217	0.217	0.000	0.000	0.000	0.000
258	A	1114	PRO	0	-0.010	0.026	12.841	0.020	0.020	0.000	0.000	0.000	0.000
259	A	1115	TYR	0	0.020	0.003	14.380	-0.085	-0.085	0.000	0.000	0.000	0.000
260	A	1116	ILE	0	-0.036	-0.014	14.973	0.005	0.005	0.000	0.000	0.000	0.000
261	A	1117	VAL	0	-0.004	-0.009	14.982	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	1118	VAL	0	0.020	0.006	17.447	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	1119	LEU	0	-0.036	-0.028	16.366	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	1120	VAL	0	0.013	0.010	20.240	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	1121	ASP	-1	-0.838	-0.918	22.162	-0.127	-0.127	0.000	0.000	0.000	0.000
266	A	1122	GLU	-1	-0.752	-0.860	24.044	-0.059	-0.059	0.000	0.000	0.000	0.000
267	A	1123	PHE	0	0.041	0.002	27.177	0.008	0.008	0.000	0.000	0.000	0.000
268	A	1124	ALA	0	0.007	0.002	28.824	0.008	0.008	0.000	0.000	0.000	0.000
269	A	1125	ASP	-1	-0.770	-0.859	31.104	-0.049	-0.049	0.000	0.000	0.000	0.000
270	A	1126	LEU	0	0.042	0.006	27.997	0.004	0.004	0.000	0.000	0.000	0.000
271	A	1127	MET	0	-0.077	-0.030	32.167	0.006	0.006	0.000	0.000	0.000	0.000
272	A	1128	MET	0	0.000	-0.010	34.839	0.004	0.004	0.000	0.000	0.000	0.000
273	A	1129	THR	0	-0.041	-0.016	35.354	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1130	VAL	0	-0.047	-0.014	34.467	0.003	0.003	0.000	0.000	0.000	0.000
275	A	1131	GLY	0	0.043	0.028	35.489	0.004	0.004	0.000	0.000	0.000	0.000
276	A	1132	LYS	1	0.852	0.905	36.095	0.006	0.006	0.000	0.000	0.000	0.000
277	A	1133	LYS	1	0.986	1.005	34.326	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	1134	VAL	0	0.021	0.008	30.928	0.004	0.004	0.000	0.000	0.000	0.000
279	A	1135	GLU	-1	-0.748	-0.856	32.548	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	1136	GLU	-1	-0.971	-0.966	34.192	0.021	0.021	0.000	0.000	0.000	0.000
281	A	1137	LEU	0	-0.036	-0.021	31.074	0.005	0.005	0.000	0.000	0.000	0.000
282	A	1138	ILE	0	0.007	-0.003	28.503	0.006	0.006	0.000	0.000	0.000	0.000
283	A	1139	ALA	0	-0.010	0.002	30.035	0.004	0.004	0.000	0.000	0.000	0.000
284	A	1140	ARG	1	0.780	0.856	32.103	-0.047	-0.047	0.000	0.000	0.000	0.000
285	A	1141	LEU	0	-0.001	0.002	26.233	0.007	0.007	0.000	0.000	0.000	0.000
286	A	1142	ALA	0	0.018	0.007	27.396	0.009	0.009	0.000	0.000	0.000	0.000
287	A	1143	GLN	0	-0.053	-0.031	28.431	0.008	0.008	0.000	0.000	0.000	0.000
288	A	1144	LYS	1	0.932	0.965	29.335	-0.057	-0.057	0.000	0.000	0.000	0.000
289	A	1145	ALA	0	0.058	0.036	24.518	0.011	0.011	0.000	0.000	0.000	0.000
290	A	1146	ARG	1	0.893	0.954	23.110	-0.086	-0.086	0.000	0.000	0.000	0.000
291	A	1147	ALA	0	0.003	0.012	22.943	0.017	0.017	0.000	0.000	0.000	0.000
292	A	1148	ALA	0	0.043	0.020	23.736	0.018	0.018	0.000	0.000	0.000	0.000
293	A	1149	GLY	0	0.025	0.011	19.796	0.017	0.017	0.000	0.000	0.000	0.000
294	A	1150	ILE	0	-0.022	-0.006	19.155	0.011	0.011	0.000	0.000	0.000	0.000
295	A	1151	HIS	0	-0.041	-0.049	18.586	0.013	0.013	0.000	0.000	0.000	0.000
296	A	1152	LEU	0	0.022	0.012	20.654	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	1153	VAL	0	-0.002	-0.003	18.316	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	1154	LEU	0	-0.014	0.001	21.740	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	1155	ALA	0	0.038	0.023	22.748	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	1156	THR	0	-0.046	-0.049	24.804	0.007	0.007	0.000	0.000	0.000	0.000
301	A	1157	GLN	0	-0.022	-0.029	26.930	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	1158	ARG	1	0.799	0.870	30.407	0.060	0.060	0.000	0.000	0.000	0.000
303	A	1159	PRO	0	-0.020	0.001	32.538	0.006	0.006	0.000	0.000	0.000	0.000
304	A	1160	SER	0	0.019	0.003	34.237	0.002	0.002	0.000	0.000	0.000	0.000
305	A	1161	VAL	0	0.027	-0.003	36.646	0.001	0.001	0.000	0.000	0.000	0.000
306	A	1162	ASP	-1	-0.883	-0.946	38.703	-0.022	-0.022	0.000	0.000	0.000	0.000
307	A	1163	VAL	0	-0.029	-0.003	32.571	0.001	0.001	0.000	0.000	0.000	0.000
308	A	1164	ILE	0	-0.060	-0.033	31.587	0.002	0.002	0.000	0.000	0.000	0.000
309	A	1165	THR	0	0.009	-0.014	34.466	0.002	0.002	0.000	0.000	0.000	0.000
310	A	1166	GLY	0	0.023	0.001	36.054	0.001	0.001	0.000	0.000	0.000	0.000
311	A	1167	LEU	0	-0.010	0.003	36.290	0.002	0.002	0.000	0.000	0.000	0.000
312	A	1168	ILE	0	0.037	0.028	30.784	0.004	0.004	0.000	0.000	0.000	0.000
313	A	1169	LYS	1	0.798	0.890	32.048	0.020	0.020	0.000	0.000	0.000	0.000
314	A	1170	ALA	0	-0.020	-0.001	33.503	0.001	0.001	0.000	0.000	0.000	0.000
315	A	1171	ASN	0	-0.031	-0.024	31.335	0.010	0.010	0.000	0.000	0.000	0.000
316	A	1172	ILE	0	-0.014	0.003	26.579	0.006	0.006	0.000	0.000	0.000	0.000
317	A	1173	PRO	0	-0.012	0.005	27.564	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	1174	THR	0	-0.022	-0.026	23.256	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	1175	ARG	1	0.723	0.844	26.404	0.011	0.011	0.000	0.000	0.000	0.000
320	A	1176	ILE	0	0.011	0.002	22.009	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	1177	ALA	0	0.005	0.012	26.250	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	1178	PHE	0	0.054	0.028	22.180	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	1179	THR	0	0.011	-0.005	28.333	0.004	0.004	0.000	0.000	0.000	0.000
324	A	1180	VAL	0	-0.019	0.020	31.811	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	1181	SER	0	0.029	-0.004	34.457	0.000	0.000	0.000	0.000	0.000	0.000
326	A	1182	SER	0	-0.049	-0.057	38.054	0.003	0.003	0.000	0.000	0.000	0.000
327	A	1183	LYS	1	0.905	0.938	38.626	0.034	0.034	0.000	0.000	0.000	0.000
328	A	1184	ILE	0	0.027	0.020	40.018	0.002	0.002	0.000	0.000	0.000	0.000
329	A	1185	ASP	-1	-0.695	-0.785	36.096	-0.047	-0.047	0.000	0.000	0.000	0.000
330	A	1186	SER	0	-0.032	-0.029	35.101	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	1187	ARG	1	0.916	0.965	35.469	0.026	0.026	0.000	0.000	0.000	0.000
332	A	1188	THR	0	-0.003	-0.008	35.616	0.004	0.004	0.000	0.000	0.000	0.000
333	A	1189	ILE	0	0.008	0.010	30.239	0.003	0.003	0.000	0.000	0.000	0.000
334	A	1190	LEU	0	-0.001	-0.010	30.237	0.004	0.004	0.000	0.000	0.000	0.000
335	A	1191	ASP	-1	-0.817	-0.870	33.642	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	1192	GLN	0	-0.045	-0.022	35.915	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	1193	ALA	0	-0.036	-0.015	37.002	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	1194	GLY	0	0.037	0.009	36.615	0.000	0.000	0.000	0.000	0.000	0.000
339	A	1195	ALA	0	0.070	0.024	32.589	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	1196	GLU	-1	-0.794	-0.884	33.976	-0.052	-0.052	0.000	0.000	0.000	0.000
341	A	1197	SER	0	-0.058	-0.036	36.054	0.000	0.000	0.000	0.000	0.000	0.000
342	A	1198	LEU	0	-0.086	-0.009	30.022	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	1199	LEU	0	-0.022	-0.023	31.603	0.002	0.002	0.000	0.000	0.000	0.000
344	A	1200	GLY	0	0.039	0.034	30.052	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	1201	MET	0	0.007	0.001	26.826	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	1202	GLY	0	0.060	0.031	24.183	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	1203	ASP	-1	-0.794	-0.866	24.834	-0.094	-0.094	0.000	0.000	0.000	0.000
348	A	1204	MET	0	0.009	0.007	23.373	0.001	0.001	0.000	0.000	0.000	0.000
349	A	1205	LEU	0	-0.045	-0.027	27.416	0.004	0.004	0.000	0.000	0.000	0.000
350	A	1206	TYR	0	0.047	0.018	22.691	0.001	0.001	0.000	0.000	0.000	0.000
351	A	1207	SER	0	0.006	-0.009	26.734	0.005	0.005	0.000	0.000	0.000	0.000
352	A	1208	GLY	0	0.074	0.030	27.283	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	1209	PRO	0	-0.002	0.005	26.857	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	1210	ASN	0	-0.036	-0.015	28.876	0.002	0.002	0.000	0.000	0.000	0.000
355	A	1211	SER	0	-0.004	-0.004	30.804	0.000	0.000	0.000	0.000	0.000	0.000
356	A	1212	THR	0	0.027	0.022	32.559	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	1213	LEU	0	-0.028	-0.011	33.896	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	1214	PRO	0	0.004	0.012	30.859	0.001	0.001	0.000	0.000	0.000	0.000
359	A	1215	VAL	0	-0.010	-0.011	26.555	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	1216	ARG	1	0.748	0.852	27.877	0.073	0.073	0.000	0.000	0.000	0.000
361	A	1217	VAL	0	-0.008	-0.005	22.121	0.002	0.002	0.000	0.000	0.000	0.000
362	A	1218	HIS	0	-0.027	-0.024	24.772	0.003	0.003	0.000	0.000	0.000	0.000
363	A	1219	GLY	0	0.032	0.003	21.600	-0.010	-0.010	0.000	0.000	0.000	0.000
364	A	1220	ALA	0	-0.012	-0.021	16.651	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	1221	PHE	0	-0.038	-0.013	18.779	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	1222	VAL	0	0.012	-0.010	13.700	-0.042	-0.042	0.000	0.000	0.000	0.000
367	A	1223	ARG	1	0.883	0.934	17.047	0.483	0.483	0.000	0.000	0.000	0.000
368	A	1224	ASP	-1	-0.792	-0.903	16.741	-0.344	-0.344	0.000	0.000	0.000	0.000
369	A	1225	GLN	0	-0.039	-0.014	16.798	0.017	0.017	0.000	0.000	0.000	0.000
370	A	1226	GLU	-1	-0.783	-0.879	13.594	-0.573	-0.573	0.000	0.000	0.000	0.000
371	A	1227	VAL	0	0.020	0.015	12.442	-0.133	-0.133	0.000	0.000	0.000	0.000
372	A	1228	HIS	0	-0.015	-0.022	12.711	-0.030	-0.030	0.000	0.000	0.000	0.000
373	A	1229	ALA	0	-0.023	-0.003	12.300	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	1230	VAL	0	0.021	0.008	6.864	-0.089	-0.089	0.000	0.000	0.000	0.000
375	A	1231	VAL	0	-0.001	0.001	8.140	-0.074	-0.074	0.000	0.000	0.000	0.000
376	A	1232	GLN	0	-0.008	-0.017	10.081	0.104	0.104	0.000	0.000	0.000	0.000
377	A	1233	ASP	-1	-0.799	-0.879	5.048	-2.956	-2.971	-0.001	-0.007	0.024	0.000
378	A	1234	TRP	0	0.013	-0.029	2.906	-1.496	0.311	0.399	-0.619	-1.587	-0.007
379	A	1235	LYS	1	0.856	0.936	6.541	0.538	0.538	0.000	0.000	0.000	0.000
380	A	1236	ALA	0	-0.049	-0.011	8.229	0.110	0.110	0.000	0.000	0.000	0.000
381	A	1237	ARG	1	0.803	0.886	2.662	-0.376	1.304	2.505	-1.019	-3.167	-0.006
382	A	1238	GLY	0	-0.007	0.004	6.822	0.142	0.142	0.000	0.000	0.000	0.000
383	A	1239	ARG	1	0.968	0.986	9.796	-0.068	-0.068	0.000	0.000	0.000	0.000
384	A	1240	PRO	0	-0.028	0.008	11.869	0.059	0.059	0.000	0.000	0.000	0.000
385	A	1241	GLN	0	-0.036	-0.012	12.849	-0.012	-0.012	0.000	0.000	0.000	0.000
386	A	1242	TYR	0	-0.013	-0.022	14.948	0.029	0.029	0.000	0.000	0.000	0.000
387	A	1243	VAL	0	-0.025	-0.011	17.510	0.019	0.019	0.000	0.000	0.000	0.000
388	A	1244	ASP	-1	-0.857	-0.924	20.156	0.059	0.059	0.000	0.000	0.000	0.000
389	A	1245	GLY	0	-0.031	-0.025	23.882	0.007	0.007	0.000	0.000	0.000	0.000
390	A	1246	ILE	0	-0.067	-0.031	20.563	-0.007	-0.007	0.000	0.000	0.000	0.000
391	A	1247	THR	0	0.047	-0.007	24.938	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	1248	SER	0	-0.057	-0.032	26.971	0.001	0.001	0.000	0.000	0.000	0.000

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