FMO DATABASE

FMODB ID: P24JR

Calculation Name: 4LDL-A-Xray44

Preferred Name: Beta-2 adrenergic receptor

Target Type: SINGLE PROTEIN

Ligand Name: 4-[(1r)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]benzene-1,2-diol

ligand 3-letter code: XQC

PDB ID: 4LDL

Chain ID: A

ChEMBL ID: CHEMBL210

UniProt ID: P07550

Base Structure: X-ray

Registration Date: 2019-02-27

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20190208

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	455
LigandResidueName	XQC
LigandFragmentNumber	455
LigandCharge	XQC=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-8085759.692948
FMO2-HF: Nuclear repulsion	7903357.570886
FMO2-HF: Total energy	-182402.122061
FMO2-MP2: Total energy	-182932.189755

3D Structure

Snapshot

Ligand structure

XQC

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.
-224.075	-185.705	81.129	-44.110	-75.397	0.223

Interactive mode: IFIE and PIEDA for fragment #455(A:1401:XQC)

Summations of interaction energy for fragment #455(A:1401:XQC)

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.
-224.075	-185.705	81.129	-44.11	-75.397	-0.223

Interaction energy analysis for fragmet #455(A:1401:XQC)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.773 / q_NPA : 0.859

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].
1	A	858	ASP	-1	-0.916	-0.959	33.088	-7.898	-7.898	0.000	0.000	0.000	0.000
2	A	859	ALA	0	-0.075	-0.049	33.545	-0.035	-0.035	0.000	0.000	0.000	0.000
3	A	860	GLU	-1	-0.920	-0.948	29.820	-8.718	-8.718	0.000	0.000	0.000	0.000
4	A	861	ASN	0	-0.054	-0.044	26.023	-0.424	-0.424	0.000	0.000	0.000	0.000
5	A	862	LEU	0	-0.020	-0.002	25.650	-0.290	-0.290	0.000	0.000	0.000	0.000
6	A	863	TYR	0	-0.034	-0.022	16.849	0.023	0.023	0.000	0.000	0.000	0.000
7	A	864	PHE	0	0.001	0.003	22.132	0.293	0.293	0.000	0.000	0.000	0.000
8	A	865	GLN	0	0.050	0.031	23.637	0.374	0.374	0.000	0.000	0.000	0.000
9	A	866	GLY	0	-0.003	-0.006	25.527	-0.171	-0.171	0.000	0.000	0.000	0.000
10	A	867	ASN	0	0.007	-0.008	24.300	0.134	0.134	0.000	0.000	0.000	0.000
11	A	868	ILE	0	0.020	-0.002	25.806	-0.136	-0.136	0.000	0.000	0.000	0.000
12	A	869	PHE	0	0.010	-0.004	21.836	-0.212	-0.212	0.000	0.000	0.000	0.000
13	A	870	GLU	-1	-0.841	-0.916	18.203	-13.228	-13.228	0.000	0.000	0.000	0.000
14	A	871	MET	0	-0.044	0.008	20.263	-0.173	-0.173	0.000	0.000	0.000	0.000
15	A	872	LEU	0	-0.013	-0.016	21.811	-0.151	-0.151	0.000	0.000	0.000	0.000
16	A	873	ARG	1	0.854	0.937	14.805	13.070	13.070	0.000	0.000	0.000	0.000
17	A	874	ILE	0	-0.008	-0.002	16.830	-0.433	-0.433	0.000	0.000	0.000	0.000
18	A	875	ASP	-1	-0.816	-0.895	18.300	-10.846	-10.846	0.000	0.000	0.000	0.000
19	A	876	GLU	-1	-0.936	-0.954	18.791	-10.874	-10.874	0.000	0.000	0.000	0.000
20	A	877	GLY	0	0.009	0.021	14.719	-0.418	-0.418	0.000	0.000	0.000	0.000
21	A	878	LEU	0	-0.022	-0.017	11.026	0.307	0.307	0.000	0.000	0.000	0.000
22	A	879	ARG	1	0.878	0.938	11.062	14.522	14.522	0.000	0.000	0.000	0.000
23	A	880	LEU	0	0.045	0.021	9.855	0.711	0.711	0.000	0.000	0.000	0.000
24	A	881	LYS	1	0.952	0.989	12.523	16.630	16.630	0.000	0.000	0.000	0.000
25	A	882	ILE	0	-0.058	-0.024	14.215	0.128	0.128	0.000	0.000	0.000	0.000
26	A	883	TYR	0	-0.023	-0.008	15.757	-0.433	-0.433	0.000	0.000	0.000	0.000
27	A	884	LYS	1	0.935	0.971	17.834	11.256	11.256	0.000	0.000	0.000	0.000
28	A	885	ASP	-1	-0.751	-0.859	19.742	-10.713	-10.713	0.000	0.000	0.000	0.000
29	A	886	THR	0	-0.015	-0.037	21.592	-0.032	-0.032	0.000	0.000	0.000	0.000
30	A	887	GLU	-1	-1.027	-0.998	23.337	-8.845	-8.845	0.000	0.000	0.000	0.000
31	A	888	GLY	0	-0.040	-0.028	24.688	0.155	0.155	0.000	0.000	0.000	0.000
32	A	889	TYR	0	-0.061	-0.029	25.589	0.163	0.163	0.000	0.000	0.000	0.000
33	A	890	TYR	0	-0.061	-0.053	21.908	-0.543	-0.543	0.000	0.000	0.000	0.000
34	A	891	THR	0	0.021	0.012	19.933	0.409	0.409	0.000	0.000	0.000	0.000
35	A	892	ILE	0	-0.032	-0.014	16.775	-0.473	-0.473	0.000	0.000	0.000	0.000
36	A	893	GLY	0	0.038	0.015	15.716	0.407	0.407	0.000	0.000	0.000	0.000
37	A	894	ILE	0	-0.022	-0.015	15.888	-0.393	-0.393	0.000	0.000	0.000	0.000
38	A	895	GLY	0	0.043	0.021	17.892	0.428	0.428	0.000	0.000	0.000	0.000
39	A	896	HIS	0	-0.077	-0.045	20.344	0.455	0.455	0.000	0.000	0.000	0.000
40	A	897	LEU	0	-0.014	-0.018	22.225	-0.159	-0.159	0.000	0.000	0.000	0.000
41	A	898	LEU	0	-0.003	0.014	21.395	0.197	0.197	0.000	0.000	0.000	0.000
42	A	899	THR	0	0.032	0.004	25.354	0.403	0.403	0.000	0.000	0.000	0.000
43	A	900	LYS	1	0.938	0.975	27.472	7.934	7.934	0.000	0.000	0.000	0.000
44	A	901	SER	0	-0.026	-0.008	29.957	0.089	0.089	0.000	0.000	0.000	0.000
45	A	902	PRO	0	0.091	0.028	28.500	-0.277	-0.277	0.000	0.000	0.000	0.000
46	A	903	SER	0	-0.019	0.006	28.002	-0.379	-0.379	0.000	0.000	0.000	0.000
47	A	904	LEU	0	0.078	0.035	21.496	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	905	ASN	0	-0.009	-0.022	25.158	-0.289	-0.289	0.000	0.000	0.000	0.000
49	A	906	ALA	0	0.032	0.022	27.373	0.035	0.035	0.000	0.000	0.000	0.000
50	A	907	ALA	0	0.031	0.018	24.036	0.059	0.059	0.000	0.000	0.000	0.000
51	A	908	LYS	1	0.916	0.950	20.606	11.668	11.668	0.000	0.000	0.000	0.000
52	A	909	SER	0	0.031	0.031	24.499	0.021	0.021	0.000	0.000	0.000	0.000
53	A	910	GLU	-1	-0.950	-0.983	26.893	-8.497	-8.497	0.000	0.000	0.000	0.000
54	A	911	LEU	0	-0.005	0.009	19.627	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	912	ASP	-1	-0.805	-0.878	23.717	-10.696	-10.696	0.000	0.000	0.000	0.000
56	A	913	LYS	1	0.887	0.951	25.372	8.350	8.350	0.000	0.000	0.000	0.000
57	A	914	ALA	0	-0.031	-0.018	24.881	0.160	0.160	0.000	0.000	0.000	0.000
58	A	915	ILE	0	-0.046	-0.013	20.740	0.010	0.010	0.000	0.000	0.000	0.000
59	A	916	GLY	0	0.000	0.007	24.205	0.123	0.123	0.000	0.000	0.000	0.000
60	A	917	ARG	1	0.774	0.865	17.970	12.263	12.263	0.000	0.000	0.000	0.000
61	A	918	ASN	0	0.001	0.001	23.897	-0.300	-0.300	0.000	0.000	0.000	0.000
62	A	919	THR	0	0.014	-0.046	19.431	-0.422	-0.422	0.000	0.000	0.000	0.000
63	A	920	ASN	0	-0.027	-0.007	18.934	-0.686	-0.686	0.000	0.000	0.000	0.000
64	A	921	GLY	0	-0.083	-0.048	19.103	-0.344	-0.344	0.000	0.000	0.000	0.000
65	A	922	VAL	0	-0.003	-0.012	13.331	-0.364	-0.364	0.000	0.000	0.000	0.000
66	A	923	ILE	0	0.024	0.026	15.520	0.295	0.295	0.000	0.000	0.000	0.000
67	A	924	THR	0	0.038	0.005	13.514	-0.754	-0.754	0.000	0.000	0.000	0.000
68	A	925	LYS	1	1.013	0.984	9.034	19.678	19.678	0.000	0.000	0.000	0.000
69	A	926	ASP	-1	-0.885	-0.925	13.665	-11.610	-11.610	0.000	0.000	0.000	0.000
70	A	927	GLU	-1	-0.735	-0.856	17.195	-11.869	-11.869	0.000	0.000	0.000	0.000
71	A	928	ALA	0	-0.006	-0.001	15.270	0.459	0.459	0.000	0.000	0.000	0.000
72	A	929	GLU	-1	-0.809	-0.909	15.346	-13.056	-13.056	0.000	0.000	0.000	0.000
73	A	930	LYS	1	0.930	0.975	18.550	10.772	10.772	0.000	0.000	0.000	0.000
74	A	931	LEU	0	-0.031	-0.014	20.069	0.422	0.422	0.000	0.000	0.000	0.000
75	A	932	PHE	0	0.024	0.036	19.545	0.343	0.343	0.000	0.000	0.000	0.000
76	A	933	ASN	0	0.009	-0.025	21.612	0.564	0.564	0.000	0.000	0.000	0.000
77	A	934	GLN	0	-0.032	-0.006	24.261	0.377	0.377	0.000	0.000	0.000	0.000
78	A	935	ASP	-1	-0.823	-0.889	23.917	-9.531	-9.531	0.000	0.000	0.000	0.000
79	A	936	VAL	0	-0.020	-0.005	24.405	0.304	0.304	0.000	0.000	0.000	0.000
80	A	937	ASP	-1	-0.878	-0.940	27.123	-8.486	-8.486	0.000	0.000	0.000	0.000
81	A	938	ALA	0	-0.097	-0.059	29.488	0.364	0.364	0.000	0.000	0.000	0.000
82	A	939	ALA	0	0.014	0.016	29.440	0.271	0.271	0.000	0.000	0.000	0.000
83	A	940	VAL	0	0.019	0.005	30.920	0.270	0.270	0.000	0.000	0.000	0.000
84	A	941	ARG	1	0.942	0.959	32.457	7.990	7.990	0.000	0.000	0.000	0.000
85	A	942	GLY	0	-0.010	-0.003	34.501	0.219	0.219	0.000	0.000	0.000	0.000
86	A	943	ILE	0	-0.012	-0.010	33.489	0.190	0.190	0.000	0.000	0.000	0.000
87	A	944	LEU	0	-0.053	-0.033	37.074	0.210	0.210	0.000	0.000	0.000	0.000
88	A	945	ARG	1	0.903	0.952	36.541	7.184	7.184	0.000	0.000	0.000	0.000
89	A	946	ASN	0	0.004	0.016	39.827	0.243	0.243	0.000	0.000	0.000	0.000
90	A	947	ALA	0	0.035	0.007	41.734	0.023	0.023	0.000	0.000	0.000	0.000
91	A	948	LYS	1	0.891	0.938	42.765	6.185	6.185	0.000	0.000	0.000	0.000
92	A	949	LEU	0	-0.033	0.002	36.812	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	950	LYS	1	0.919	0.973	40.233	6.255	6.255	0.000	0.000	0.000	0.000
94	A	951	PRO	0	0.017	0.010	41.723	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	952	VAL	0	-0.004	-0.002	39.528	0.020	0.020	0.000	0.000	0.000	0.000
96	A	953	TYR	0	0.012	0.000	34.043	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	954	ASP	-1	-0.822	-0.918	39.243	-6.603	-6.603	0.000	0.000	0.000	0.000
98	A	955	SER	0	-0.098	-0.037	41.765	0.018	0.018	0.000	0.000	0.000	0.000
99	A	956	LEU	0	-0.049	-0.035	36.889	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	957	ASP	-1	-0.778	-0.864	36.263	-7.433	-7.433	0.000	0.000	0.000	0.000
101	A	958	ALA	0	0.061	0.006	33.339	-0.077	-0.077	0.000	0.000	0.000	0.000
102	A	959	VAL	0	0.035	0.039	30.954	-0.175	-0.175	0.000	0.000	0.000	0.000
103	A	960	ARG	1	0.850	0.894	31.981	7.181	7.181	0.000	0.000	0.000	0.000
104	A	961	ARG	1	0.847	0.939	34.178	7.119	7.119	0.000	0.000	0.000	0.000
105	A	962	ALA	0	0.025	0.020	28.713	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	963	ALA	0	0.034	0.014	29.481	-0.204	-0.204	0.000	0.000	0.000	0.000
107	A	964	LEU	0	-0.029	-0.016	31.004	-0.053	-0.053	0.000	0.000	0.000	0.000
108	A	965	ILE	0	0.001	-0.009	28.788	0.027	0.027	0.000	0.000	0.000	0.000
109	A	966	ASN	0	-0.005	0.019	24.995	-0.084	-0.084	0.000	0.000	0.000	0.000
110	A	967	MET	0	-0.009	-0.003	28.174	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	968	VAL	0	-0.033	-0.033	30.665	0.021	0.021	0.000	0.000	0.000	0.000
112	A	969	PHE	0	-0.017	-0.004	22.451	0.122	0.122	0.000	0.000	0.000	0.000
113	A	970	GLN	0	0.034	0.041	26.286	-0.057	-0.057	0.000	0.000	0.000	0.000
114	A	971	MET	0	-0.086	-0.035	27.647	0.121	0.121	0.000	0.000	0.000	0.000
115	A	972	GLY	0	0.035	0.020	30.875	0.237	0.237	0.000	0.000	0.000	0.000
116	A	973	GLU	-1	-0.807	-0.919	32.609	-6.923	-6.923	0.000	0.000	0.000	0.000
117	A	974	THR	0	-0.003	-0.021	35.707	0.093	0.093	0.000	0.000	0.000	0.000
118	A	975	GLY	0	0.018	0.014	35.552	0.128	0.128	0.000	0.000	0.000	0.000
119	A	976	VAL	0	0.019	0.007	33.599	0.110	0.110	0.000	0.000	0.000	0.000
120	A	977	ALA	0	-0.002	0.003	36.468	0.134	0.134	0.000	0.000	0.000	0.000
121	A	978	GLY	0	-0.022	-0.003	39.329	0.182	0.182	0.000	0.000	0.000	0.000
122	A	979	PHE	0	-0.025	-0.006	35.222	0.144	0.144	0.000	0.000	0.000	0.000
123	A	980	THR	0	-0.006	-0.010	40.563	0.079	0.079	0.000	0.000	0.000	0.000
124	A	981	ASN	0	-0.004	-0.056	44.181	0.108	0.108	0.000	0.000	0.000	0.000
125	A	982	SER	0	0.045	0.015	39.419	0.016	0.016	0.000	0.000	0.000	0.000
126	A	983	LEU	0	0.050	0.035	38.492	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	984	ARG	1	0.923	0.999	41.903	5.974	5.974	0.000	0.000	0.000	0.000
128	A	985	MET	0	-0.105	-0.051	43.078	0.051	0.051	0.000	0.000	0.000	0.000
129	A	986	LEU	0	0.030	0.023	37.719	0.034	0.034	0.000	0.000	0.000	0.000
130	A	987	GLN	0	0.001	0.018	42.061	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	988	GLN	0	-0.088	-0.046	44.759	0.070	0.070	0.000	0.000	0.000	0.000
132	A	989	LYS	1	0.939	0.975	43.107	6.501	6.501	0.000	0.000	0.000	0.000
133	A	990	ARG	1	0.948	0.987	44.501	5.982	5.982	0.000	0.000	0.000	0.000
134	A	991	TRP	0	0.065	0.020	39.264	-0.073	-0.073	0.000	0.000	0.000	0.000
135	A	992	ASP	-1	-0.842	-0.934	39.805	-7.065	-7.065	0.000	0.000	0.000	0.000
136	A	993	GLU	-1	-0.927	-0.963	41.062	-6.133	-6.133	0.000	0.000	0.000	0.000
137	A	994	ALA	0	0.011	-0.010	39.814	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	995	ALA	0	-0.010	0.002	36.918	-0.136	-0.136	0.000	0.000	0.000	0.000
139	A	996	VAL	0	-0.001	-0.004	37.258	-0.125	-0.125	0.000	0.000	0.000	0.000
140	A	997	ASN	0	-0.060	-0.032	39.446	-0.087	-0.087	0.000	0.000	0.000	0.000
141	A	998	LEU	0	0.054	0.026	35.021	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	999	ALA	0	-0.003	0.004	34.891	-0.173	-0.173	0.000	0.000	0.000	0.000
143	A	1000	LYS	1	0.892	0.955	35.924	6.562	6.562	0.000	0.000	0.000	0.000
144	A	1001	SER	0	-0.002	0.008	35.407	0.067	0.067	0.000	0.000	0.000	0.000
145	A	1002	ARG	1	1.018	0.993	33.476	7.652	7.652	0.000	0.000	0.000	0.000
146	A	1003	TRP	0	0.003	-0.019	28.661	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	1004	TYR	0	0.018	0.008	30.279	-0.342	-0.342	0.000	0.000	0.000	0.000
148	A	1005	ASN	0	-0.051	-0.036	30.689	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	1006	GLN	0	0.009	0.011	28.574	-0.182	-0.182	0.000	0.000	0.000	0.000
150	A	1007	THR	0	0.037	0.023	24.769	-0.287	-0.287	0.000	0.000	0.000	0.000
151	A	1008	PRO	0	0.031	0.028	25.991	0.037	0.037	0.000	0.000	0.000	0.000
152	A	1009	ASN	0	-0.030	-0.040	21.775	0.348	0.348	0.000	0.000	0.000	0.000
153	A	1010	ARG	1	0.904	0.957	22.804	10.197	10.197	0.000	0.000	0.000	0.000
154	A	1011	ALA	0	0.012	0.023	25.169	0.174	0.174	0.000	0.000	0.000	0.000
155	A	1012	LYS	1	0.960	0.973	27.690	9.491	9.491	0.000	0.000	0.000	0.000
156	A	1013	ARG	1	0.866	0.970	21.442	11.379	11.379	0.000	0.000	0.000	0.000
157	A	1014	VAL	0	0.051	0.051	27.388	0.196	0.196	0.000	0.000	0.000	0.000
158	A	1015	ILE	0	-0.016	-0.002	29.552	0.247	0.247	0.000	0.000	0.000	0.000
159	A	1016	THR	0	-0.063	-0.055	30.319	0.289	0.289	0.000	0.000	0.000	0.000
160	A	1017	THR	0	0.022	0.001	29.213	0.091	0.091	0.000	0.000	0.000	0.000
161	A	1018	PHE	0	-0.010	-0.016	31.735	0.179	0.179	0.000	0.000	0.000	0.000
162	A	1019	ARG	1	0.899	0.958	34.128	7.971	7.971	0.000	0.000	0.000	0.000
163	A	1020	THR	0	-0.023	-0.025	33.399	0.156	0.156	0.000	0.000	0.000	0.000
164	A	1021	GLY	0	0.001	0.008	34.762	0.176	0.176	0.000	0.000	0.000	0.000
165	A	1022	THR	0	-0.017	-0.009	32.593	0.006	0.006	0.000	0.000	0.000	0.000
166	A	1023	TRP	0	0.058	0.006	26.850	-0.094	-0.094	0.000	0.000	0.000	0.000
167	A	1024	ASP	-1	-0.829	-0.910	27.487	-9.046	-9.046	0.000	0.000	0.000	0.000
168	A	1025	ALA	0	-0.110	-0.058	26.806	-0.230	-0.230	0.000	0.000	0.000	0.000
169	A	1026	TYR	0	-0.053	-0.080	22.360	-0.086	-0.086	0.000	0.000	0.000	0.000
170	A	1027	ALA	0	0.031	0.032	22.859	-0.364	-0.364	0.000	0.000	0.000	0.000
171	A	1028	ALA	0	-0.025	-0.019	23.855	-0.235	-0.235	0.000	0.000	0.000	0.000
172	A	1029	ASP	-1	-0.941	-0.978	17.786	-14.106	-14.106	0.000	0.000	0.000	0.000
173	A	1030	GLU	-1	-0.853	-0.921	18.572	-14.378	-14.378	0.000	0.000	0.000	0.000
174	A	1031	VAL	0	-0.035	-0.015	19.742	-0.350	-0.350	0.000	0.000	0.000	0.000
175	A	1032	TRP	0	-0.027	-0.023	17.163	-0.447	-0.447	0.000	0.000	0.000	0.000
176	A	1033	VAL	0	0.028	0.035	14.663	-1.044	-1.044	0.000	0.000	0.000	0.000
177	A	1034	VAL	0	0.050	0.017	16.346	-0.847	-0.847	0.000	0.000	0.000	0.000
178	A	1035	GLY	0	-0.014	0.000	18.934	-0.191	-0.191	0.000	0.000	0.000	0.000
179	A	1036	MET	0	-0.016	-0.012	11.350	-0.340	-0.340	0.000	0.000	0.000	0.000
180	A	1037	GLY	0	0.050	0.025	14.714	-1.105	-1.105	0.000	0.000	0.000	0.000
181	A	1038	ILE	0	0.002	-0.001	15.788	-0.563	-0.563	0.000	0.000	0.000	0.000
182	A	1039	VAL	0	-0.003	0.008	14.679	0.024	0.024	0.000	0.000	0.000	0.000
183	A	1040	MET	0	0.001	0.002	9.983	-0.687	-0.687	0.000	0.000	0.000	0.000
184	A	1041	SER	0	-0.010	-0.009	13.634	-0.473	-0.473	0.000	0.000	0.000	0.000
185	A	1042	LEU	0	-0.023	-0.013	16.238	0.141	0.141	0.000	0.000	0.000	0.000
186	A	1043	ILE	0	-0.032	-0.005	11.710	0.142	0.142	0.000	0.000	0.000	0.000
187	A	1044	VAL	0	0.000	0.003	12.367	-0.119	-0.119	0.000	0.000	0.000	0.000
188	A	1045	LEU	0	0.003	-0.008	14.579	0.370	0.370	0.000	0.000	0.000	0.000
189	A	1046	ALA	0	-0.017	0.001	16.590	0.539	0.539	0.000	0.000	0.000	0.000
190	A	1047	ILE	0	0.001	0.000	10.666	0.579	0.579	0.000	0.000	0.000	0.000
191	A	1048	VAL	0	-0.004	0.018	14.864	0.438	0.438	0.000	0.000	0.000	0.000
192	A	1049	PHE	0	0.009	0.008	16.536	0.615	0.615	0.000	0.000	0.000	0.000
193	A	1050	GLY	0	0.037	0.015	18.651	0.601	0.601	0.000	0.000	0.000	0.000
194	A	1051	ASN	0	-0.006	-0.037	14.118	0.782	0.782	0.000	0.000	0.000	0.000
195	A	1052	VAL	0	0.031	0.024	17.664	0.414	0.414	0.000	0.000	0.000	0.000
196	A	1053	LEU	0	-0.019	0.023	20.161	0.710	0.710	0.000	0.000	0.000	0.000
197	A	1054	VAL	0	-0.011	-0.016	19.545	0.610	0.610	0.000	0.000	0.000	0.000
198	A	1055	ILE	0	0.006	-0.007	17.328	0.585	0.585	0.000	0.000	0.000	0.000
199	A	1056	THR	0	-0.021	-0.024	21.616	0.551	0.551	0.000	0.000	0.000	0.000
200	A	1057	ALA	0	-0.049	-0.018	24.783	0.556	0.556	0.000	0.000	0.000	0.000
201	A	1058	ILE	0	-0.054	-0.047	21.582	0.467	0.467	0.000	0.000	0.000	0.000
202	A	1059	ALA	0	-0.015	-0.005	24.910	0.331	0.331	0.000	0.000	0.000	0.000
203	A	1060	LYS	1	0.902	0.986	26.635	9.594	9.594	0.000	0.000	0.000	0.000
204	A	1061	PHE	0	-0.073	-0.041	29.449	0.459	0.459	0.000	0.000	0.000	0.000
205	A	1062	GLU	-1	-0.803	-0.917	30.126	-9.297	-9.297	0.000	0.000	0.000	0.000
206	A	1063	ARG	1	0.839	0.938	31.930	9.165	9.165	0.000	0.000	0.000	0.000
207	A	1064	LEU	0	-0.035	-0.022	26.906	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	1065	GLN	0	0.008	0.038	26.798	-0.532	-0.532	0.000	0.000	0.000	0.000
209	A	1066	THR	0	-0.026	-0.035	26.592	0.144	0.144	0.000	0.000	0.000	0.000
210	A	1067	VAL	0	0.033	0.006	23.138	-0.347	-0.347	0.000	0.000	0.000	0.000
211	A	1068	THR	0	0.022	0.001	22.032	-0.294	-0.294	0.000	0.000	0.000	0.000
212	A	1069	ASN	0	0.015	0.012	21.061	-0.790	-0.790	0.000	0.000	0.000	0.000
213	A	1070	TYR	0	0.007	0.013	21.511	-0.230	-0.230	0.000	0.000	0.000	0.000
214	A	1071	PHE	0	-0.040	-0.022	17.444	-0.485	-0.485	0.000	0.000	0.000	0.000
215	A	1072	ILE	0	0.006	0.003	16.743	-0.880	-0.880	0.000	0.000	0.000	0.000
216	A	1073	THR	0	0.008	-0.009	17.515	-0.493	-0.493	0.000	0.000	0.000	0.000
217	A	1074	SER	0	0.004	0.017	13.609	-0.588	-0.588	0.000	0.000	0.000	0.000
218	A	1075	LEU	0	-0.011	-0.005	11.835	-0.940	-0.940	0.000	0.000	0.000	0.000
219	A	1076	ALA	0	0.043	0.023	12.992	-1.160	-1.160	0.000	0.000	0.000	0.000
220	A	1077	CYS	0	-0.053	-0.028	14.808	-0.126	-0.126	0.000	0.000	0.000	0.000
221	A	1078	ALA	0	-0.010	-0.001	9.285	-0.795	-0.795	0.000	0.000	0.000	0.000
222	A	1079	ASP	-1	-0.751	-0.907	9.971	-25.643	-25.643	0.000	0.000	0.000	0.000
223	A	1080	LEU	0	-0.035	-0.004	11.309	-0.488	-0.488	0.000	0.000	0.000	0.000
224	A	1081	VAL	0	-0.007	-0.019	10.399	-0.172	-0.172	0.000	0.000	0.000	0.000
225	A	1082	MET	0	-0.004	0.001	5.609	-3.986	-3.986	0.000	0.000	0.000	0.000
226	A	1083	GLY	0	-0.014	-0.007	8.726	-1.572	-1.572	0.000	0.000	0.000	0.000
227	A	1084	LEU	0	-0.023	-0.015	11.473	0.967	0.967	0.000	0.000	0.000	0.000
228	A	1085	ALA	0	-0.010	0.002	10.279	0.678	0.678	0.000	0.000	0.000	0.000
229	A	1086	VAL	0	-0.011	0.001	4.319	-0.163	-0.010	-0.001	-0.011	-0.142	0.000
230	A	1087	VAL	0	0.037	0.013	6.799	-1.274	-1.274	0.000	0.000	0.000	0.000
231	A	1088	PRO	0	0.012	0.010	8.365	0.478	0.478	0.000	0.000	0.000	0.000
232	A	1089	PHE	0	0.015	0.008	8.101	1.260	1.260	0.000	0.000	0.000	0.000
233	A	1090	GLY	0	0.034	0.023	5.533	-0.772	-0.772	0.000	0.000	0.000	0.000
234	A	1091	ALA	0	0.011	-0.012	6.127	1.537	1.537	0.000	0.000	0.000	0.000
235	A	1092	ALA	0	-0.005	0.003	9.343	1.637	1.637	0.000	0.000	0.000	0.000
236	A	1093	HIS	0	-0.007	0.043	2.776	-0.943	0.376	0.127	-0.449	-0.997	-0.001
237	A	1094	ILE	0	-0.052	-0.020	6.154	1.077	1.077	0.000	0.000	0.000	0.000
238	A	1095	LEU	0	-0.044	-0.024	7.896	1.899	1.899	0.000	0.000	0.000	0.000
239	A	1096	THR	0	-0.023	-0.053	10.488	1.309	1.309	0.000	0.000	0.000	0.000
240	A	1097	LYS	1	0.896	0.957	8.441	18.782	18.782	0.000	0.000	0.000	0.000
241	A	1098	THR	0	-0.073	-0.035	7.588	-0.319	-0.319	0.000	0.000	0.000	0.000
242	A	1099	TRP	0	0.037	0.008	6.417	-2.468	-2.468	0.000	0.000	0.000	0.000
243	A	1100	THR	0	-0.013	-0.001	8.492	1.128	1.128	0.000	0.000	0.000	0.000
244	A	1101	PHE	0	0.000	-0.011	10.123	0.912	0.912	0.000	0.000	0.000	0.000
245	A	1102	GLY	0	0.077	0.055	11.498	0.597	0.597	0.000	0.000	0.000	0.000
246	A	1103	ASN	0	0.080	0.030	10.114	-3.067	-3.067	0.000	0.000	0.000	0.000
247	A	1104	PHE	0	-0.038	-0.004	10.744	-1.871	-1.871	0.000	0.000	0.000	0.000
248	A	1105	TRP	0	0.040	0.000	11.377	-1.596	-1.596	0.000	0.000	0.000	0.000
249	A	1191	CYS	0	0.008	0.043	4.197	-3.536	-3.148	0.000	-0.083	-0.305	0.000
250	A	1107	GLU	-1	-0.718	-0.864	6.663	-29.433	-29.433	0.000	0.000	0.000	0.000
251	A	1108	PHE	0	-0.014	0.007	7.871	-1.952	-1.952	0.000	0.000	0.000	0.000
252	A	1109	TRP	0	-0.008	0.003	2.379	-7.156	-4.849	1.891	-1.112	-3.086	-0.008
253	A	1110	THR	0	0.004	-0.004	2.309	-8.014	-7.305	0.921	-0.276	-1.354	0.000
254	A	1111	SER	0	-0.038	-0.039	4.253	-3.902	-3.717	-0.001	-0.007	-0.178	0.000
255	A	1112	ILE	0	-0.021	-0.013	7.322	0.297	0.297	0.000	0.000	0.000	0.000
256	A	1113	ASP	-1	-0.729	-0.823	1.717	-138.349	-141.799	27.511	-13.241	-10.820	-0.150
257	A	1114	VAL	0	-0.012	-0.013	2.455	-3.762	-0.311	5.094	-2.923	-5.622	0.008
258	A	1115	LEU	0	-0.016	0.000	3.249	1.159	1.114	0.040	0.945	-0.941	-0.004
259	A	1116	CYS	0	-0.045	-0.020	6.005	4.229	4.229	0.000	0.000	0.000	0.000
260	A	1117	VAL	0	0.012	0.008	2.160	1.788	3.283	4.199	-1.650	-4.044	0.008
261	A	1118	THR	0	-0.027	-0.049	2.776	1.015	2.503	0.059	-0.638	-0.909	-0.004
262	A	1119	ALA	0	0.054	0.034	4.597	3.986	4.054	-0.001	-0.011	-0.057	0.000
263	A	1120	SER	0	-0.047	0.016	7.268	3.273	3.273	0.000	0.000	0.000	0.000
264	A	1121	ILE	0	0.021	0.001	5.679	3.064	3.064	0.000	0.000	0.000	0.000
265	A	1122	GLU	-1	-0.850	-0.941	7.586	-20.353	-20.353	0.000	0.000	0.000	0.000
266	A	1123	THR	0	-0.050	-0.060	10.068	2.383	2.383	0.000	0.000	0.000	0.000
267	A	1124	LEU	0	-0.035	-0.005	10.739	1.682	1.682	0.000	0.000	0.000	0.000
268	A	1125	CYS	0	-0.031	-0.008	12.488	1.680	1.680	0.000	0.000	0.000	0.000
269	A	1126	VAL	0	-0.011	-0.005	14.170	1.240	1.240	0.000	0.000	0.000	0.000
270	A	1127	ILE	0	-0.011	-0.003	15.510	1.120	1.120	0.000	0.000	0.000	0.000
271	A	1128	ALA	0	0.000	0.009	17.144	0.847	0.847	0.000	0.000	0.000	0.000
272	A	1129	VAL	0	0.006	-0.006	18.059	0.823	0.823	0.000	0.000	0.000	0.000
273	A	1130	ASP	-1	-0.802	-0.872	20.116	-11.005	-11.005	0.000	0.000	0.000	0.000
274	A	1131	ARG	1	0.925	0.953	21.773	11.542	11.542	0.000	0.000	0.000	0.000
275	A	1132	TYR	0	-0.028	-0.002	22.970	0.517	0.517	0.000	0.000	0.000	0.000
276	A	1133	PHE	0	-0.018	-0.027	23.710	0.476	0.476	0.000	0.000	0.000	0.000
277	A	1134	ALA	0	-0.030	-0.008	26.080	0.394	0.394	0.000	0.000	0.000	0.000
278	A	1135	ILE	0	-0.072	-0.036	26.791	0.329	0.329	0.000	0.000	0.000	0.000
279	A	1136	THR	0	-0.028	0.004	28.715	0.198	0.198	0.000	0.000	0.000	0.000
280	A	1137	SER	0	-0.024	-0.024	29.960	0.405	0.405	0.000	0.000	0.000	0.000
281	A	1138	PRO	0	0.063	0.045	31.031	-0.131	-0.131	0.000	0.000	0.000	0.000
282	A	1139	PHE	0	0.020	-0.010	32.199	-0.089	-0.089	0.000	0.000	0.000	0.000
283	A	1140	LYS	1	0.936	0.972	31.215	8.601	8.601	0.000	0.000	0.000	0.000
284	A	1141	TYR	0	-0.071	-0.054	24.592	0.103	0.103	0.000	0.000	0.000	0.000
285	A	1142	GLN	0	-0.007	-0.008	29.224	-0.147	-0.147	0.000	0.000	0.000	0.000
286	A	1143	SER	0	-0.030	-0.002	31.641	-0.034	-0.034	0.000	0.000	0.000	0.000
287	A	1144	LEU	0	-0.025	-0.015	28.788	-0.066	-0.066	0.000	0.000	0.000	0.000
288	A	1145	LEU	0	-0.050	-0.018	22.998	-0.135	-0.135	0.000	0.000	0.000	0.000
289	A	1146	THR	0	0.060	0.043	27.254	-0.093	-0.093	0.000	0.000	0.000	0.000
290	A	1147	LYS	1	1.027	0.993	25.917	9.355	9.355	0.000	0.000	0.000	0.000
291	A	1148	ASN	0	-0.017	-0.011	24.901	-0.537	-0.537	0.000	0.000	0.000	0.000
292	A	1149	LYS	1	1.009	1.012	23.968	9.840	9.840	0.000	0.000	0.000	0.000
293	A	1150	ALA	0	0.045	0.027	21.877	-0.395	-0.395	0.000	0.000	0.000	0.000
294	A	1151	ARG	1	0.985	0.984	20.289	10.851	10.851	0.000	0.000	0.000	0.000
295	A	1152	VAL	0	-0.008	0.009	20.086	-0.470	-0.470	0.000	0.000	0.000	0.000
296	A	1153	ILE	0	-0.007	-0.004	17.154	-0.396	-0.396	0.000	0.000	0.000	0.000
297	A	1154	ILE	0	0.011	0.008	15.580	-0.649	-0.649	0.000	0.000	0.000	0.000
298	A	1155	LEU	0	-0.001	0.004	15.119	-0.934	-0.934	0.000	0.000	0.000	0.000
299	A	1156	MET	0	-0.018	-0.024	15.486	-0.519	-0.519	0.000	0.000	0.000	0.000
300	A	1157	VAL	0	0.031	0.028	10.737	-0.498	-0.498	0.000	0.000	0.000	0.000
301	A	1158	TRP	0	-0.004	-0.013	10.391	-2.033	-2.033	0.000	0.000	0.000	0.000
302	A	1159	ILE	0	-0.026	-0.002	11.506	-0.995	-0.995	0.000	0.000	0.000	0.000
303	A	1160	VAL	0	0.002	0.003	8.545	-0.437	-0.437	0.000	0.000	0.000	0.000
304	A	1161	SER	0	0.016	-0.006	6.849	-1.874	-1.874	0.000	0.000	0.000	0.000
305	A	1162	GLY	0	0.008	0.017	7.236	-2.487	-2.487	0.000	0.000	0.000	0.000
306	A	1163	LEU	0	-0.037	-0.035	9.936	-0.237	-0.237	0.000	0.000	0.000	0.000
307	A	1164	THR	0	-0.023	-0.003	5.171	-1.069	-1.069	0.000	0.000	0.000	0.000
308	A	1165	SER	0	0.011	0.010	5.495	-2.079	-2.079	0.000	0.000	0.000	0.000
309	A	1166	PHE	0	0.056	-0.002	7.104	0.216	0.216	0.000	0.000	0.000	0.000
310	A	1167	LEU	0	-0.044	0.002	10.824	1.015	1.015	0.000	0.000	0.000	0.000
311	A	1168	PRO	0	-0.003	-0.006	8.255	0.947	0.947	0.000	0.000	0.000	0.000
312	A	1169	ILE	0	0.009	0.007	5.922	0.976	0.976	0.000	0.000	0.000	0.000
313	A	1170	GLN	0	-0.007	-0.002	10.001	2.293	2.293	0.000	0.000	0.000	0.000
314	A	1171	MET	0	-0.029	0.004	12.862	1.439	1.439	0.000	0.000	0.000	0.000
315	A	1172	HIS	1	0.808	0.894	12.355	21.695	21.695	0.000	0.000	0.000	0.000
316	A	1173	TRP	0	0.039	0.023	12.001	0.236	0.236	0.000	0.000	0.000	0.000
317	A	1174	TYR	0	-0.059	-0.030	6.591	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	1175	ARG	1	0.856	0.932	9.749	21.159	21.159	0.000	0.000	0.000	0.000
319	A	1176	ALA	0	-0.003	0.010	11.021	1.128	1.128	0.000	0.000	0.000	0.000
320	A	1177	THR	0	0.010	-0.012	12.689	0.366	0.366	0.000	0.000	0.000	0.000
321	A	1178	HIS	0	-0.015	0.013	10.296	1.629	1.629	0.000	0.000	0.000	0.000
322	A	1179	GLN	0	0.028	-0.016	14.302	-0.361	-0.361	0.000	0.000	0.000	0.000
323	A	1180	GLU	-1	-0.912	-0.970	8.955	-19.484	-19.484	0.000	0.000	0.000	0.000
324	A	1181	ALA	0	-0.016	0.005	9.724	-0.868	-0.868	0.000	0.000	0.000	0.000
325	A	1182	ILE	0	0.006	0.005	10.806	-0.699	-0.699	0.000	0.000	0.000	0.000
326	A	1183	ASN	0	0.027	0.016	12.161	0.244	0.244	0.000	0.000	0.000	0.000
327	A	1190	CYS	0	-0.117	-0.024	6.402	-2.644	-2.644	0.000	0.000	0.000	0.000
328	A	1185	TYR	0	0.014	-0.005	8.438	0.270	0.270	0.000	0.000	0.000	0.000
329	A	1186	ALA	0	-0.035	-0.013	11.195	0.327	0.327	0.000	0.000	0.000	0.000
330	A	1187	GLU	-1	-0.926	-0.924	10.423	-16.482	-16.482	0.000	0.000	0.000	0.000
331	A	1188	GLU	-1	-0.837	-0.932	10.869	-19.473	-19.473	0.000	0.000	0.000	0.000
332	A	1189	THR	0	-0.080	-0.070	10.509	-1.177	-1.177	0.000	0.000	0.000	0.000
333	A	1192	ASP	-1	-0.901	-0.972	1.912	-56.449	-51.065	5.449	-5.416	-5.417	-0.038
334	A	1193	PHE	0	-0.012	-0.010	2.440	-5.689	-1.030	4.647	-1.076	-8.230	0.001
335	A	1194	PHE	0	0.014	0.000	4.267	2.512	2.887	0.004	-0.087	-0.293	0.000
336	A	1195	THR	0	-0.011	-0.006	5.888	0.294	0.294	0.000	0.000	0.000	0.000
337	A	1196	ASN	0	-0.014	0.001	8.518	1.469	1.469	0.000	0.000	0.000	0.000
338	A	1197	GLN	0	0.067	0.007	8.728	-0.846	-0.846	0.000	0.000	0.000	0.000
339	A	1198	ALA	0	-0.003	0.010	9.124	-0.390	-0.390	0.000	0.000	0.000	0.000
340	A	1199	TYR	0	0.038	-0.002	4.271	-1.194	-0.907	0.000	-0.018	-0.268	0.000
341	A	1200	ALA	0	0.054	0.075	4.387	-2.222	-2.125	-0.001	-0.008	-0.087	0.000
342	A	1201	ILE	0	0.042	0.008	4.675	-0.919	-0.872	-0.001	-0.003	-0.043	0.000
343	A	1202	ALA	0	-0.023	-0.005	7.072	0.007	0.007	0.000	0.000	0.000	0.000
344	A	1203	SER	0	-0.018	-0.041	2.531	-4.822	-2.757	1.432	-1.334	-2.163	0.004
345	A	1204	SER	0	0.013	-0.006	3.485	-2.456	-1.401	0.105	-0.377	-0.784	0.000
346	A	1205	ILE	0	-0.042	-0.028	4.641	0.492	0.586	-0.001	-0.005	-0.088	0.000
347	A	1206	VAL	0	-0.033	-0.011	5.679	0.987	0.987	0.000	0.000	0.000	0.000
348	A	1207	SER	0	0.035	0.050	2.239	-10.072	-8.057	2.041	-1.806	-2.250	-0.016
349	A	1208	PHE	0	0.030	0.022	4.376	1.342	1.530	-0.001	-0.034	-0.153	0.000
350	A	1209	TYR	0	-0.019	-0.027	6.971	2.205	2.205	0.000	0.000	0.000	0.000
351	A	1210	VAL	0	0.026	0.018	9.444	1.424	1.424	0.000	0.000	0.000	0.000
352	A	1211	PRO	0	0.015	0.001	8.248	1.598	1.598	0.000	0.000	0.000	0.000
353	A	1212	LEU	0	0.026	0.019	10.880	1.104	1.104	0.000	0.000	0.000	0.000
354	A	1213	VAL	0	-0.016	-0.008	12.744	1.116	1.116	0.000	0.000	0.000	0.000
355	A	1214	ILE	0	-0.015	-0.015	14.057	0.960	0.960	0.000	0.000	0.000	0.000
356	A	1215	MET	0	0.017	0.007	13.924	0.647	0.647	0.000	0.000	0.000	0.000
357	A	1216	VAL	0	0.022	0.019	16.697	0.764	0.764	0.000	0.000	0.000	0.000
358	A	1217	PHE	0	0.002	0.016	18.796	0.866	0.866	0.000	0.000	0.000	0.000
359	A	1218	VAL	0	0.022	0.004	19.688	0.674	0.674	0.000	0.000	0.000	0.000
360	A	1219	TYR	0	0.042	0.005	18.309	0.786	0.786	0.000	0.000	0.000	0.000
361	A	1220	SER	0	-0.045	-0.037	22.404	0.540	0.540	0.000	0.000	0.000	0.000
362	A	1221	ARG	1	0.892	0.954	24.254	10.249	10.249	0.000	0.000	0.000	0.000
363	A	1222	VAL	0	0.015	0.016	24.901	0.411	0.411	0.000	0.000	0.000	0.000
364	A	1223	PHE	0	0.041	0.012	26.694	0.454	0.454	0.000	0.000	0.000	0.000
365	A	1224	GLN	0	-0.033	-0.008	28.493	0.307	0.307	0.000	0.000	0.000	0.000
366	A	1225	GLU	-1	-0.816	-0.942	29.942	-8.588	-8.588	0.000	0.000	0.000	0.000
367	A	1226	ALA	0	0.002	0.000	31.279	0.265	0.265	0.000	0.000	0.000	0.000
368	A	1227	LYS	1	0.771	0.884	31.228	9.090	9.090	0.000	0.000	0.000	0.000
369	A	1228	ARG	1	0.890	0.974	31.390	8.590	8.590	0.000	0.000	0.000	0.000
370	A	1229	GLN	0	-0.016	-0.002	34.371	0.181	0.181	0.000	0.000	0.000	0.000
371	A	1230	LEU	0	0.028	0.015	38.236	0.119	0.119	0.000	0.000	0.000	0.000
372	A	1231	GLN	0	-0.031	-0.023	39.012	0.225	0.225	0.000	0.000	0.000	0.000
373	A	1232	NME	0	0.049	0.042	42.382	-0.084	-0.084	0.000	0.000	0.000	0.000
374	A	1262	ACE	0	0.032	0.008	41.624	-0.038	-0.038	0.000	0.000	0.000	0.000
375	A	1263	LYS	1	0.903	0.937	41.836	7.071	7.071	0.000	0.000	0.000	0.000
376	A	1264	PHE	0	-0.007	0.005	37.363	-0.032	-0.032	0.000	0.000	0.000	0.000
377	A	1265	ALA	0	0.058	0.037	39.787	0.072	0.072	0.000	0.000	0.000	0.000
378	A	1266	LEU	0	0.086	0.034	37.794	-0.153	-0.153	0.000	0.000	0.000	0.000
379	A	1267	LYS	1	0.913	0.953	34.595	7.956	7.956	0.000	0.000	0.000	0.000
380	A	1268	GLU	-1	-0.832	-0.937	33.552	-8.274	-8.274	0.000	0.000	0.000	0.000
381	A	1269	HIS	0	0.031	0.030	32.267	-0.381	-0.381	0.000	0.000	0.000	0.000
382	A	1270	LYS	1	0.941	0.978	31.370	8.735	8.735	0.000	0.000	0.000	0.000
383	A	1271	ALA	0	0.004	0.002	29.322	-0.371	-0.371	0.000	0.000	0.000	0.000
384	A	1272	LEU	0	0.041	0.017	27.647	-0.382	-0.382	0.000	0.000	0.000	0.000
385	A	1273	LYS	1	0.982	0.989	26.873	9.558	9.558	0.000	0.000	0.000	0.000
386	A	1274	THR	0	-0.065	-0.040	24.776	-0.365	-0.365	0.000	0.000	0.000	0.000
387	A	1275	LEU	0	0.026	0.016	22.957	-0.467	-0.467	0.000	0.000	0.000	0.000
388	A	1276	GLY	0	0.013	0.010	21.973	-0.491	-0.491	0.000	0.000	0.000	0.000
389	A	1277	ILE	0	-0.026	-0.011	20.922	-0.375	-0.375	0.000	0.000	0.000	0.000
390	A	1278	ILE	0	-0.026	-0.012	18.483	-0.624	-0.624	0.000	0.000	0.000	0.000
391	A	1279	MET	0	0.008	0.018	15.564	-0.682	-0.682	0.000	0.000	0.000	0.000
392	A	1280	GLY	0	0.005	0.010	17.148	-0.691	-0.691	0.000	0.000	0.000	0.000
393	A	1281	THR	0	-0.012	-0.013	14.948	-0.416	-0.416	0.000	0.000	0.000	0.000
394	A	1282	PHE	0	0.042	0.017	9.597	-0.670	-0.670	0.000	0.000	0.000	0.000
395	A	1283	THR	0	-0.017	-0.013	12.593	-1.251	-1.251	0.000	0.000	0.000	0.000
396	A	1284	LEU	0	-0.033	-0.025	13.429	-0.728	-0.728	0.000	0.000	0.000	0.000
397	A	1285	CYS	0	-0.062	-0.022	10.602	-0.230	-0.230	0.000	0.000	0.000	0.000
398	A	1286	TRP	0	0.069	0.038	3.511	-3.037	-2.070	0.019	-0.270	-0.716	0.002
399	A	1287	LEU	0	-0.015	-0.003	8.763	-0.972	-0.972	0.000	0.000	0.000	0.000
400	A	1288	PRO	0	-0.024	-0.017	10.806	-0.191	-0.191	0.000	0.000	0.000	0.000
401	A	1289	PHE	0	0.045	0.031	2.392	-2.340	0.253	2.320	-1.041	-3.873	-0.003
402	A	1290	PHE	0	0.074	0.029	3.108	-3.225	-0.733	0.325	-0.784	-2.032	0.007
403	A	1291	ILE	0	-0.006	0.027	7.299	1.229	1.229	0.000	0.000	0.000	0.000
404	A	1292	VAL	0	0.033	0.010	7.894	0.789	0.789	0.000	0.000	0.000	0.000
405	A	1293	ASN	0	-0.044	-0.033	2.482	-4.477	-3.334	1.098	-0.756	-1.486	0.008
406	A	1294	ILE	0	-0.013	0.008	6.722	0.497	0.497	0.000	0.000	0.000	0.000
407	A	1295	VAL	0	-0.005	-0.007	8.730	1.353	1.353	0.000	0.000	0.000	0.000
408	A	1296	HIS	0	-0.054	-0.025	6.639	2.210	2.210	0.000	0.000	0.000	0.000
409	A	1297	VAL	0	0.005	0.028	8.693	0.219	0.219	0.000	0.000	0.000	0.000
410	A	1298	ILE	0	-0.070	-0.034	10.836	1.098	1.098	0.000	0.000	0.000	0.000
411	A	1299	GLN	0	-0.038	-0.016	13.982	0.627	0.627	0.000	0.000	0.000	0.000
412	A	1300	ASP	-1	-0.875	-0.946	13.003	-17.908	-17.908	0.000	0.000	0.000	0.000
413	A	1301	ASN	0	-0.058	-0.028	12.035	0.168	0.168	0.000	0.000	0.000	0.000
414	A	1302	LEU	0	0.036	0.026	12.829	0.850	0.850	0.000	0.000	0.000	0.000
415	A	1303	ILE	0	-0.038	-0.024	8.567	0.346	0.346	0.000	0.000	0.000	0.000
416	A	1304	ARG	1	0.965	0.987	9.212	16.399	16.399	0.000	0.000	0.000	0.000
417	A	1305	LYS	1	1.056	1.011	3.228	20.749	21.920	0.063	-0.428	-0.806	0.004
418	A	1306	GLU	-1	-0.858	-0.934	4.986	-22.226	-22.133	-0.001	-0.001	-0.091	0.000
419	A	1307	VAL	0	-0.026	-0.015	7.396	-1.029	-1.029	0.000	0.000	0.000	0.000
420	A	1308	TYR	0	0.013	0.011	2.157	-6.392	-4.599	2.089	-0.763	-3.120	0.001
421	A	1309	ILE	0	0.032	0.009	2.349	-6.676	-5.140	1.939	-0.762	-2.713	0.008
422	A	1310	LEU	0	0.002	0.010	4.252	-2.188	-2.015	0.000	-0.018	-0.156	0.000
423	A	1311	LEU	0	-0.002	-0.017	7.733	0.241	0.241	0.000	0.000	0.000	0.000
424	A	1312	ASN	0	0.032	0.019	1.891	-34.610	-36.288	18.052	-7.742	-8.633	-0.045
425	A	1313	TRP	0	0.005	-0.005	5.123	1.097	1.097	0.000	0.000	0.000	0.000
426	A	1314	ILE	0	-0.066	-0.027	7.376	2.414	2.414	0.000	0.000	0.000	0.000
427	A	1315	GLY	0	0.052	0.019	6.391	1.887	1.887	0.000	0.000	0.000	0.000
428	A	1316	TYR	0	-0.056	-0.057	2.125	-0.037	3.716	1.712	-1.925	-3.540	-0.005
429	A	1317	VAL	0	-0.007	0.001	7.252	1.949	1.949	0.000	0.000	0.000	0.000
430	A	1318	ASN	0	-0.019	-0.017	9.738	1.496	1.496	0.000	0.000	0.000	0.000
431	A	1319	SER	0	0.029	0.016	8.923	0.555	0.555	0.000	0.000	0.000	0.000
432	A	1320	GLY	0	0.008	0.006	11.170	1.271	1.271	0.000	0.000	0.000	0.000
433	A	1321	PHE	0	-0.035	-0.029	13.897	1.419	1.419	0.000	0.000	0.000	0.000
434	A	1322	ASN	0	0.009	0.007	11.756	2.056	2.056	0.000	0.000	0.000	0.000
435	A	1323	PRO	0	0.027	0.018	15.529	1.160	1.160	0.000	0.000	0.000	0.000
436	A	1324	LEU	0	-0.025	-0.003	18.722	0.963	0.963	0.000	0.000	0.000	0.000
437	A	1325	ILE	0	-0.087	-0.048	17.199	0.851	0.851	0.000	0.000	0.000	0.000
438	A	1326	TYR	0	-0.043	-0.029	15.908	0.951	0.951	0.000	0.000	0.000	0.000
439	A	1327	CYS	0	0.018	0.033	20.736	0.063	0.063	0.000	0.000	0.000	0.000
440	A	1328	ARG	1	0.902	0.949	23.340	11.671	11.671	0.000	0.000	0.000	0.000
441	A	1329	SER	0	-0.003	0.007	26.276	0.359	0.359	0.000	0.000	0.000	0.000
442	A	1330	PRO	0	0.060	0.007	28.643	-0.120	-0.120	0.000	0.000	0.000	0.000
443	A	1331	ASP	-1	-0.855	-0.925	30.042	-9.192	-9.192	0.000	0.000	0.000	0.000
444	A	1332	PHE	0	0.051	0.006	23.318	0.013	0.013	0.000	0.000	0.000	0.000
445	A	1333	ARG	1	0.908	0.968	28.070	10.039	10.039	0.000	0.000	0.000	0.000
446	A	1334	ILE	0	0.021	0.007	30.123	-0.005	-0.005	0.000	0.000	0.000	0.000
447	A	1335	ALA	0	-0.010	-0.002	28.796	0.101	0.101	0.000	0.000	0.000	0.000
448	A	1336	PHE	0	-0.010	-0.022	23.460	-0.072	-0.072	0.000	0.000	0.000	0.000
449	A	1337	GLN	0	-0.025	-0.004	28.744	0.126	0.126	0.000	0.000	0.000	0.000
450	A	1338	GLU	-1	-0.866	-0.952	32.112	-8.665	-8.665	0.000	0.000	0.000	0.000
451	A	1339	LEU	0	-0.071	-0.039	26.966	0.070	0.070	0.000	0.000	0.000	0.000
452	A	1340	LEU	0	-0.037	-0.014	27.621	-0.068	-0.068	0.000	0.000	0.000	0.000
453	A	1341	CYS	0	-0.110	-0.040	31.196	0.208	0.208	0.000	0.000	0.000	0.000
454	A	1342	LEU	-1	-0.899	-0.939	31.887	-8.485	-8.485	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #455(A:1401:XQC)