FMO DATABASE

FMODB ID: XNZ9Q

Calculation Name: 4LDE-A-Xray44

Preferred Name: Beta-2 adrenergic receptor

Target Type: SINGLE PROTEIN

Ligand Name: 8-[(1r)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2h-1,4-benzoxazin-3(4h)-one

ligand 3-letter code: P0G

PDB ID: 4LDE

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	P0G
LigandFragmentNumber	455
LigandCharge	P0G=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-8096905.434591
FMO2-HF: Nuclear repulsion	7914333.353728
FMO2-HF: Total energy	-182572.080863
FMO2-MP2: Total energy	-183102.548751

3D Structure

Snapshot

Ligand structure

P0G

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.
-246.808	-217.365	118.295	-54.576	-93.166	0.240

Interactive mode: IFIE and PIEDA for fragment #455(A:1401:P0G)

Summations of interaction energy for fragment #455(A:1401:P0G)

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.
-246.808	-217.365	118.295	-54.576	-93.166	-0.24

Interaction energy analysis for fragmet #455(A:1401:P0G)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.761 / q_NPA : 0.821

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	-0.936	-0.972	34.377	-7.877	-7.877	0.000	0.000	0.000	0.000
2	A	859	ALA	0	-0.067	-0.044	34.905	-0.025	-0.025	0.000	0.000	0.000	0.000
3	A	860	GLU	-1	-0.894	-0.941	31.005	-8.782	-8.782	0.000	0.000	0.000	0.000
4	A	861	ASN	0	-0.070	-0.042	27.918	-0.370	-0.370	0.000	0.000	0.000	0.000
5	A	862	LEU	0	0.010	0.016	27.049	-0.368	-0.368	0.000	0.000	0.000	0.000
6	A	863	TYR	0	0.018	-0.011	18.222	0.088	0.088	0.000	0.000	0.000	0.000
7	A	864	PHE	0	-0.046	-0.008	23.658	0.291	0.291	0.000	0.000	0.000	0.000
8	A	865	GLN	0	0.027	0.022	24.821	0.360	0.360	0.000	0.000	0.000	0.000
9	A	866	GLY	0	-0.004	-0.005	26.256	-0.221	-0.221	0.000	0.000	0.000	0.000
10	A	867	ASN	0	0.000	-0.019	25.613	0.122	0.122	0.000	0.000	0.000	0.000
11	A	868	ILE	0	0.038	0.001	26.455	-0.166	-0.166	0.000	0.000	0.000	0.000
12	A	869	PHE	0	0.012	0.006	23.041	-0.201	-0.201	0.000	0.000	0.000	0.000
13	A	870	GLU	-1	-0.873	-0.941	18.654	-13.245	-13.245	0.000	0.000	0.000	0.000
14	A	871	MET	0	-0.053	0.025	21.159	-0.129	-0.129	0.000	0.000	0.000	0.000
15	A	872	LEU	0	-0.005	-0.011	22.515	-0.129	-0.129	0.000	0.000	0.000	0.000
16	A	873	ARG	1	0.851	0.934	15.731	12.983	12.983	0.000	0.000	0.000	0.000
17	A	874	ILE	0	0.003	0.012	17.251	-0.498	-0.498	0.000	0.000	0.000	0.000
18	A	875	ASP	-1	-0.814	-0.905	18.655	-10.906	-10.906	0.000	0.000	0.000	0.000
19	A	876	GLU	-1	-0.887	-0.921	19.279	-10.895	-10.895	0.000	0.000	0.000	0.000
20	A	877	GLY	0	-0.010	0.015	15.191	-0.435	-0.435	0.000	0.000	0.000	0.000
21	A	878	LEU	0	-0.006	-0.009	12.147	0.361	0.361	0.000	0.000	0.000	0.000
22	A	879	ARG	1	0.888	0.941	11.837	14.662	14.662	0.000	0.000	0.000	0.000
23	A	880	LEU	0	0.046	0.027	11.008	0.748	0.748	0.000	0.000	0.000	0.000
24	A	881	LYS	1	0.984	1.002	12.957	16.386	16.386	0.000	0.000	0.000	0.000
25	A	882	ILE	0	-0.061	-0.026	14.709	0.064	0.064	0.000	0.000	0.000	0.000
26	A	883	TYR	0	-0.031	-0.014	15.945	-0.585	-0.585	0.000	0.000	0.000	0.000
27	A	884	LYS	1	0.922	0.965	18.005	11.598	11.598	0.000	0.000	0.000	0.000
28	A	885	ASP	-1	-0.759	-0.876	19.945	-10.762	-10.762	0.000	0.000	0.000	0.000
29	A	886	THR	0	-0.024	-0.034	21.893	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	887	GLU	-1	-1.002	-0.984	23.882	-8.818	-8.818	0.000	0.000	0.000	0.000
31	A	888	GLY	0	-0.026	-0.014	24.769	0.158	0.158	0.000	0.000	0.000	0.000
32	A	889	TYR	0	-0.052	-0.031	25.635	0.212	0.212	0.000	0.000	0.000	0.000
33	A	890	TYR	0	-0.043	-0.036	22.046	-0.556	-0.556	0.000	0.000	0.000	0.000
34	A	891	THR	0	0.020	0.017	20.422	0.424	0.424	0.000	0.000	0.000	0.000
35	A	892	ILE	0	-0.037	-0.021	17.436	-0.447	-0.447	0.000	0.000	0.000	0.000
36	A	893	GLY	0	0.050	0.019	16.485	0.411	0.411	0.000	0.000	0.000	0.000
37	A	894	ILE	0	-0.020	-0.016	16.825	-0.412	-0.412	0.000	0.000	0.000	0.000
38	A	895	GLY	0	0.032	0.019	18.667	0.425	0.425	0.000	0.000	0.000	0.000
39	A	896	HIS	0	-0.082	-0.048	20.985	0.474	0.474	0.000	0.000	0.000	0.000
40	A	897	LEU	0	-0.017	-0.022	22.806	-0.171	-0.171	0.000	0.000	0.000	0.000
41	A	898	LEU	0	0.005	0.012	21.813	0.204	0.204	0.000	0.000	0.000	0.000
42	A	899	THR	0	0.010	-0.007	25.781	0.404	0.404	0.000	0.000	0.000	0.000
43	A	900	LYS	1	0.943	0.980	27.749	7.952	7.952	0.000	0.000	0.000	0.000
44	A	901	SER	0	-0.033	-0.008	30.286	0.073	0.073	0.000	0.000	0.000	0.000
45	A	902	PRO	0	0.094	0.031	28.803	-0.265	-0.265	0.000	0.000	0.000	0.000
46	A	903	SER	0	-0.005	0.009	28.125	-0.373	-0.373	0.000	0.000	0.000	0.000
47	A	904	LEU	0	0.064	0.026	21.598	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	905	ASN	0	-0.007	-0.026	25.345	-0.316	-0.316	0.000	0.000	0.000	0.000
49	A	906	ALA	0	0.007	0.010	27.750	0.087	0.087	0.000	0.000	0.000	0.000
50	A	907	ALA	0	0.014	0.006	24.250	0.060	0.060	0.000	0.000	0.000	0.000
51	A	908	LYS	1	0.925	0.956	21.082	11.541	11.541	0.000	0.000	0.000	0.000
52	A	909	SER	0	0.017	0.024	25.061	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	910	GLU	-1	-0.843	-0.910	27.579	-8.310	-8.310	0.000	0.000	0.000	0.000
54	A	911	LEU	0	0.009	0.012	20.498	0.023	0.023	0.000	0.000	0.000	0.000
55	A	912	ASP	-1	-0.801	-0.869	24.633	-10.523	-10.523	0.000	0.000	0.000	0.000
56	A	913	LYS	1	0.792	0.895	26.340	8.418	8.418	0.000	0.000	0.000	0.000
57	A	914	ALA	0	-0.037	-0.017	25.962	0.152	0.152	0.000	0.000	0.000	0.000
58	A	915	ILE	0	-0.047	-0.017	22.243	0.007	0.007	0.000	0.000	0.000	0.000
59	A	916	GLY	0	0.019	0.021	25.426	0.067	0.067	0.000	0.000	0.000	0.000
60	A	917	ARG	1	0.774	0.862	19.279	11.984	11.984	0.000	0.000	0.000	0.000
61	A	918	ASN	0	-0.009	-0.007	24.895	-0.306	-0.306	0.000	0.000	0.000	0.000
62	A	919	THR	0	0.009	-0.047	20.486	-0.406	-0.406	0.000	0.000	0.000	0.000
63	A	920	ASN	0	-0.033	-0.014	19.900	-0.667	-0.667	0.000	0.000	0.000	0.000
64	A	921	GLY	0	-0.086	-0.046	19.575	-0.339	-0.339	0.000	0.000	0.000	0.000
65	A	922	VAL	0	-0.006	-0.018	14.268	-0.381	-0.381	0.000	0.000	0.000	0.000
66	A	923	ILE	0	0.039	0.037	16.651	0.307	0.307	0.000	0.000	0.000	0.000
67	A	924	THR	0	0.031	0.004	15.093	-0.768	-0.768	0.000	0.000	0.000	0.000
68	A	925	LYS	1	1.009	0.988	10.800	18.555	18.555	0.000	0.000	0.000	0.000
69	A	926	ASP	-1	-0.883	-0.931	15.161	-11.354	-11.354	0.000	0.000	0.000	0.000
70	A	927	GLU	-1	-0.728	-0.856	18.685	-11.598	-11.598	0.000	0.000	0.000	0.000
71	A	928	ALA	0	-0.017	-0.009	16.617	0.418	0.418	0.000	0.000	0.000	0.000
72	A	929	GLU	-1	-0.805	-0.898	16.715	-12.847	-12.847	0.000	0.000	0.000	0.000
73	A	930	LYS	1	0.914	0.960	20.060	10.978	10.978	0.000	0.000	0.000	0.000
74	A	931	LEU	0	0.001	0.002	21.111	0.394	0.394	0.000	0.000	0.000	0.000
75	A	932	PHE	0	-0.011	0.019	20.752	0.299	0.299	0.000	0.000	0.000	0.000
76	A	933	ASN	0	0.031	-0.012	22.838	0.535	0.535	0.000	0.000	0.000	0.000
77	A	934	GLN	0	-0.013	0.013	25.780	0.404	0.404	0.000	0.000	0.000	0.000
78	A	935	ASP	-1	-0.820	-0.883	24.892	-9.433	-9.433	0.000	0.000	0.000	0.000
79	A	936	VAL	0	-0.052	-0.017	25.526	0.246	0.246	0.000	0.000	0.000	0.000
80	A	937	ASP	-1	-0.868	-0.939	28.240	-8.331	-8.331	0.000	0.000	0.000	0.000
81	A	938	ALA	0	-0.090	-0.057	30.707	0.355	0.355	0.000	0.000	0.000	0.000
82	A	939	ALA	0	0.006	0.016	30.419	0.235	0.235	0.000	0.000	0.000	0.000
83	A	940	VAL	0	0.011	-0.004	31.986	0.256	0.256	0.000	0.000	0.000	0.000
84	A	941	ARG	1	0.930	0.948	33.377	7.950	7.950	0.000	0.000	0.000	0.000
85	A	942	GLY	0	-0.007	-0.002	35.498	0.204	0.204	0.000	0.000	0.000	0.000
86	A	943	ILE	0	-0.001	-0.008	34.353	0.191	0.191	0.000	0.000	0.000	0.000
87	A	944	LEU	0	-0.047	-0.031	38.075	0.207	0.207	0.000	0.000	0.000	0.000
88	A	945	ARG	1	0.917	0.964	37.467	7.136	7.136	0.000	0.000	0.000	0.000
89	A	946	ASN	0	-0.009	0.006	40.666	0.232	0.232	0.000	0.000	0.000	0.000
90	A	947	ALA	0	0.035	0.006	42.623	0.023	0.023	0.000	0.000	0.000	0.000
91	A	948	LYS	1	0.893	0.941	43.379	6.181	6.181	0.000	0.000	0.000	0.000
92	A	949	LEU	0	-0.044	-0.001	37.540	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	950	LYS	1	0.915	0.967	41.016	6.234	6.234	0.000	0.000	0.000	0.000
94	A	951	PRO	0	-0.003	0.001	42.593	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	952	VAL	0	0.000	-0.005	40.538	0.013	0.013	0.000	0.000	0.000	0.000
96	A	953	TYR	0	0.029	0.009	35.329	-0.117	-0.117	0.000	0.000	0.000	0.000
97	A	954	ASP	-1	-0.831	-0.909	39.977	-6.568	-6.568	0.000	0.000	0.000	0.000
98	A	955	SER	0	-0.093	-0.037	42.530	0.012	0.012	0.000	0.000	0.000	0.000
99	A	956	LEU	0	-0.050	-0.031	37.527	0.018	0.018	0.000	0.000	0.000	0.000
100	A	957	ASP	-1	-0.790	-0.882	37.043	-7.388	-7.388	0.000	0.000	0.000	0.000
101	A	958	ALA	0	0.045	-0.001	34.557	-0.087	-0.087	0.000	0.000	0.000	0.000
102	A	959	VAL	0	0.025	0.026	31.694	-0.168	-0.168	0.000	0.000	0.000	0.000
103	A	960	ARG	1	0.819	0.869	32.710	7.161	7.161	0.000	0.000	0.000	0.000
104	A	961	ARG	1	0.876	0.958	34.974	7.170	7.170	0.000	0.000	0.000	0.000
105	A	962	ALA	0	0.026	0.026	29.307	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	963	ALA	0	0.032	0.017	30.266	-0.177	-0.177	0.000	0.000	0.000	0.000
107	A	964	LEU	0	-0.017	-0.003	31.654	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	965	ILE	0	0.017	-0.002	29.472	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	966	ASN	0	-0.009	-0.023	25.550	-0.064	-0.064	0.000	0.000	0.000	0.000
110	A	967	MET	0	-0.010	0.006	28.667	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	968	VAL	0	-0.032	-0.031	31.197	0.032	0.032	0.000	0.000	0.000	0.000
112	A	969	PHE	0	-0.017	-0.016	23.375	0.128	0.128	0.000	0.000	0.000	0.000
113	A	970	GLN	0	0.028	0.041	26.658	-0.058	-0.058	0.000	0.000	0.000	0.000
114	A	971	MET	0	-0.081	-0.040	28.136	0.083	0.083	0.000	0.000	0.000	0.000
115	A	972	GLY	0	0.025	0.017	31.363	0.246	0.246	0.000	0.000	0.000	0.000
116	A	973	GLU	-1	-0.798	-0.914	33.223	-6.883	-6.883	0.000	0.000	0.000	0.000
117	A	974	THR	0	-0.025	-0.032	36.322	0.080	0.080	0.000	0.000	0.000	0.000
118	A	975	GLY	0	0.019	0.019	36.171	0.133	0.133	0.000	0.000	0.000	0.000
119	A	976	VAL	0	0.034	0.027	34.170	0.118	0.118	0.000	0.000	0.000	0.000
120	A	977	ALA	0	0.006	0.007	36.964	0.120	0.120	0.000	0.000	0.000	0.000
121	A	978	GLY	0	0.000	0.001	39.815	0.189	0.189	0.000	0.000	0.000	0.000
122	A	979	PHE	0	-0.031	-0.007	35.448	0.126	0.126	0.000	0.000	0.000	0.000
123	A	980	THR	0	-0.006	-0.019	40.930	0.074	0.074	0.000	0.000	0.000	0.000
124	A	981	ASN	0	0.006	-0.049	44.565	0.109	0.109	0.000	0.000	0.000	0.000
125	A	982	SER	0	0.038	-0.006	39.945	0.011	0.011	0.000	0.000	0.000	0.000
126	A	983	LEU	0	0.029	0.027	39.191	-0.046	-0.046	0.000	0.000	0.000	0.000
127	A	984	ARG	1	0.901	0.985	42.502	5.972	5.972	0.000	0.000	0.000	0.000
128	A	985	MET	0	-0.102	-0.046	43.433	0.048	0.048	0.000	0.000	0.000	0.000
129	A	986	LEU	0	0.030	0.027	38.082	0.034	0.034	0.000	0.000	0.000	0.000
130	A	987	GLN	0	0.002	0.016	42.473	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	988	GLN	0	-0.076	-0.041	45.227	0.063	0.063	0.000	0.000	0.000	0.000
132	A	989	LYS	1	0.936	0.982	43.833	6.482	6.482	0.000	0.000	0.000	0.000
133	A	990	ARG	1	0.949	0.986	44.878	5.961	5.961	0.000	0.000	0.000	0.000
134	A	991	TRP	0	0.071	0.018	39.654	-0.068	-0.068	0.000	0.000	0.000	0.000
135	A	992	ASP	-1	-0.836	-0.938	40.211	-7.102	-7.102	0.000	0.000	0.000	0.000
136	A	993	GLU	-1	-0.937	-0.961	41.580	-6.120	-6.120	0.000	0.000	0.000	0.000
137	A	994	ALA	0	0.013	-0.010	40.145	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	995	ALA	0	-0.010	-0.001	37.216	-0.131	-0.131	0.000	0.000	0.000	0.000
139	A	996	VAL	0	0.012	0.005	37.546	-0.129	-0.129	0.000	0.000	0.000	0.000
140	A	997	ASN	0	-0.052	-0.018	39.591	-0.094	-0.094	0.000	0.000	0.000	0.000
141	A	998	LEU	0	0.071	0.033	35.576	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	999	ALA	0	-0.020	-0.004	35.180	-0.152	-0.152	0.000	0.000	0.000	0.000
143	A	1000	LYS	1	0.896	0.957	36.211	6.573	6.573	0.000	0.000	0.000	0.000
144	A	1001	SER	0	-0.001	0.010	35.544	0.054	0.054	0.000	0.000	0.000	0.000
145	A	1002	ARG	1	1.005	0.984	33.892	7.680	7.680	0.000	0.000	0.000	0.000
146	A	1003	TRP	0	0.021	-0.008	28.979	-0.040	-0.040	0.000	0.000	0.000	0.000
147	A	1004	TYR	0	0.008	0.003	30.636	-0.360	-0.360	0.000	0.000	0.000	0.000
148	A	1005	ASN	0	-0.038	-0.034	30.889	-0.031	-0.031	0.000	0.000	0.000	0.000
149	A	1006	GLN	0	0.009	0.023	28.782	-0.185	-0.185	0.000	0.000	0.000	0.000
150	A	1007	THR	0	0.035	0.018	24.956	-0.321	-0.321	0.000	0.000	0.000	0.000
151	A	1008	PRO	0	0.036	0.032	26.402	0.040	0.040	0.000	0.000	0.000	0.000
152	A	1009	ASN	0	-0.040	-0.043	22.012	0.403	0.403	0.000	0.000	0.000	0.000
153	A	1010	ARG	1	0.868	0.921	23.799	10.218	10.218	0.000	0.000	0.000	0.000
154	A	1011	ALA	0	0.023	0.028	25.446	0.163	0.163	0.000	0.000	0.000	0.000
155	A	1012	LYS	1	0.955	0.973	27.849	9.601	9.601	0.000	0.000	0.000	0.000
156	A	1013	ARG	1	0.861	0.947	21.752	11.400	11.400	0.000	0.000	0.000	0.000
157	A	1014	VAL	0	0.069	0.082	27.591	0.197	0.197	0.000	0.000	0.000	0.000
158	A	1015	ILE	0	-0.033	-0.017	29.911	0.265	0.265	0.000	0.000	0.000	0.000
159	A	1016	THR	0	-0.069	-0.046	30.604	0.295	0.295	0.000	0.000	0.000	0.000
160	A	1017	THR	0	0.006	-0.028	29.880	0.076	0.076	0.000	0.000	0.000	0.000
161	A	1018	PHE	0	0.006	-0.002	32.233	0.188	0.188	0.000	0.000	0.000	0.000
162	A	1019	ARG	1	0.893	0.963	34.177	8.018	8.018	0.000	0.000	0.000	0.000
163	A	1020	THR	0	-0.011	-0.017	33.731	0.159	0.159	0.000	0.000	0.000	0.000
164	A	1021	GLY	0	0.000	0.007	35.244	0.157	0.157	0.000	0.000	0.000	0.000
165	A	1022	THR	0	-0.011	-0.008	33.093	0.013	0.013	0.000	0.000	0.000	0.000
166	A	1023	TRP	0	0.049	0.011	27.525	-0.105	-0.105	0.000	0.000	0.000	0.000
167	A	1024	ASP	-1	-0.812	-0.903	27.957	-9.021	-9.021	0.000	0.000	0.000	0.000
168	A	1025	ALA	0	-0.105	-0.060	27.184	-0.250	-0.250	0.000	0.000	0.000	0.000
169	A	1026	TYR	0	-0.032	-0.048	22.972	-0.099	-0.099	0.000	0.000	0.000	0.000
170	A	1027	ALA	0	0.029	0.023	23.395	-0.358	-0.358	0.000	0.000	0.000	0.000
171	A	1028	ALA	0	-0.041	-0.024	24.051	-0.261	-0.261	0.000	0.000	0.000	0.000
172	A	1029	ASP	-1	-0.945	-0.979	18.212	-14.070	-14.070	0.000	0.000	0.000	0.000
173	A	1030	GLU	-1	-0.836	-0.917	18.742	-14.460	-14.460	0.000	0.000	0.000	0.000
174	A	1031	VAL	0	-0.025	-0.014	20.044	-0.410	-0.410	0.000	0.000	0.000	0.000
175	A	1032	TRP	0	-0.017	-0.018	17.335	-0.501	-0.501	0.000	0.000	0.000	0.000
176	A	1033	VAL	0	0.018	0.026	15.011	-0.998	-0.998	0.000	0.000	0.000	0.000
177	A	1034	VAL	0	0.000	0.002	16.674	-0.712	-0.712	0.000	0.000	0.000	0.000
178	A	1035	GLY	0	-0.032	-0.021	19.352	-0.205	-0.205	0.000	0.000	0.000	0.000
179	A	1036	MET	0	-0.026	-0.018	12.223	-0.857	-0.857	0.000	0.000	0.000	0.000
180	A	1037	GLY	0	0.057	0.025	14.980	-1.017	-1.017	0.000	0.000	0.000	0.000
181	A	1038	ILE	0	0.011	0.009	16.124	-0.481	-0.481	0.000	0.000	0.000	0.000
182	A	1039	VAL	0	-0.003	0.006	14.750	-0.073	-0.073	0.000	0.000	0.000	0.000
183	A	1040	MET	0	0.004	0.006	10.358	-0.740	-0.740	0.000	0.000	0.000	0.000
184	A	1041	SER	0	0.010	0.005	13.672	-0.564	-0.564	0.000	0.000	0.000	0.000
185	A	1042	LEU	0	-0.017	-0.011	16.440	0.117	0.117	0.000	0.000	0.000	0.000
186	A	1043	ILE	0	-0.036	-0.005	11.692	0.074	0.074	0.000	0.000	0.000	0.000
187	A	1044	VAL	0	-0.003	0.000	12.536	-0.171	-0.171	0.000	0.000	0.000	0.000
188	A	1045	LEU	0	0.002	-0.009	14.668	0.337	0.337	0.000	0.000	0.000	0.000
189	A	1046	ALA	0	-0.014	0.002	16.624	0.493	0.493	0.000	0.000	0.000	0.000
190	A	1047	ILE	0	-0.021	-0.006	10.607	0.462	0.462	0.000	0.000	0.000	0.000
191	A	1048	VAL	0	0.020	0.025	14.801	0.301	0.301	0.000	0.000	0.000	0.000
192	A	1049	PHE	0	-0.003	0.000	16.713	0.584	0.584	0.000	0.000	0.000	0.000
193	A	1050	GLY	0	0.025	0.009	18.742	0.612	0.612	0.000	0.000	0.000	0.000
194	A	1051	ASN	0	-0.021	-0.051	14.527	0.710	0.710	0.000	0.000	0.000	0.000
195	A	1052	VAL	0	0.022	0.014	17.880	0.389	0.389	0.000	0.000	0.000	0.000
196	A	1053	LEU	0	-0.009	0.022	20.317	0.684	0.684	0.000	0.000	0.000	0.000
197	A	1054	VAL	0	-0.009	-0.010	19.385	0.575	0.575	0.000	0.000	0.000	0.000
198	A	1055	ILE	0	0.002	-0.010	17.474	0.518	0.518	0.000	0.000	0.000	0.000
199	A	1056	THR	0	-0.013	-0.007	21.784	0.533	0.533	0.000	0.000	0.000	0.000
200	A	1057	ALA	0	-0.030	-0.018	25.025	0.537	0.537	0.000	0.000	0.000	0.000
201	A	1058	ILE	0	-0.055	-0.040	21.943	0.469	0.469	0.000	0.000	0.000	0.000
202	A	1059	ALA	0	-0.005	0.002	25.287	0.326	0.326	0.000	0.000	0.000	0.000
203	A	1060	LYS	1	0.901	0.989	26.960	9.640	9.640	0.000	0.000	0.000	0.000
204	A	1061	PHE	0	-0.044	-0.033	29.603	0.447	0.447	0.000	0.000	0.000	0.000
205	A	1062	GLU	-1	-0.817	-0.919	30.282	-9.338	-9.338	0.000	0.000	0.000	0.000
206	A	1063	ARG	1	0.892	0.944	32.247	8.523	8.523	0.000	0.000	0.000	0.000
207	A	1064	LEU	0	-0.035	-0.012	26.920	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	1065	GLN	0	0.013	0.041	26.711	-0.508	-0.508	0.000	0.000	0.000	0.000
209	A	1066	THR	0	-0.021	-0.030	26.530	0.095	0.095	0.000	0.000	0.000	0.000
210	A	1067	VAL	0	0.020	-0.001	23.594	-0.333	-0.333	0.000	0.000	0.000	0.000
211	A	1068	THR	0	0.009	-0.014	21.830	-0.235	-0.235	0.000	0.000	0.000	0.000
212	A	1069	ASN	0	0.006	-0.003	21.077	-0.840	-0.840	0.000	0.000	0.000	0.000
213	A	1070	TYR	0	-0.003	-0.004	21.388	-0.289	-0.289	0.000	0.000	0.000	0.000
214	A	1071	PHE	0	-0.037	-0.018	17.330	-0.460	-0.460	0.000	0.000	0.000	0.000
215	A	1072	ILE	0	0.006	0.012	16.642	-0.900	-0.900	0.000	0.000	0.000	0.000
216	A	1073	THR	0	0.034	0.013	17.260	-0.624	-0.624	0.000	0.000	0.000	0.000
217	A	1074	SER	0	0.021	0.027	13.694	-0.560	-0.560	0.000	0.000	0.000	0.000
218	A	1075	LEU	0	-0.002	-0.003	11.753	-1.007	-1.007	0.000	0.000	0.000	0.000
219	A	1076	ALA	0	0.031	0.015	13.067	-1.046	-1.046	0.000	0.000	0.000	0.000
220	A	1077	CYS	0	-0.058	-0.036	15.015	-0.156	-0.156	0.000	0.000	0.000	0.000
221	A	1078	ALA	0	-0.023	-0.011	9.485	-0.780	-0.780	0.000	0.000	0.000	0.000
222	A	1079	ASP	-1	-0.758	-0.881	10.149	-26.356	-26.356	0.000	0.000	0.000	0.000
223	A	1080	LEU	0	-0.030	-0.009	11.431	-0.526	-0.526	0.000	0.000	0.000	0.000
224	A	1081	VAL	0	0.009	-0.009	10.462	-0.073	-0.073	0.000	0.000	0.000	0.000
225	A	1082	MET	0	0.012	0.013	5.727	-3.822	-3.822	0.000	0.000	0.000	0.000
226	A	1083	GLY	0	0.012	0.019	8.935	-1.388	-1.388	0.000	0.000	0.000	0.000
227	A	1084	LEU	0	-0.023	-0.007	11.721	1.222	1.222	0.000	0.000	0.000	0.000
228	A	1085	ALA	0	-0.002	-0.004	10.616	0.566	0.566	0.000	0.000	0.000	0.000
229	A	1086	VAL	0	-0.021	-0.003	4.674	-0.376	-0.241	-0.001	-0.006	-0.128	0.000
230	A	1087	VAL	0	0.015	-0.011	6.859	-1.206	-1.206	0.000	0.000	0.000	0.000
231	A	1088	PRO	0	0.011	0.009	8.541	0.343	0.343	0.000	0.000	0.000	0.000
232	A	1089	PHE	0	0.008	0.004	7.783	1.228	1.228	0.000	0.000	0.000	0.000
233	A	1090	GLY	0	0.035	0.018	5.703	-0.438	-0.438	0.000	0.000	0.000	0.000
234	A	1091	ALA	0	0.005	-0.009	6.329	1.463	1.463	0.000	0.000	0.000	0.000
235	A	1092	ALA	0	-0.003	0.001	9.644	1.616	1.616	0.000	0.000	0.000	0.000
236	A	1093	HIS	0	-0.004	0.024	3.775	0.567	1.052	0.007	-0.070	-0.422	0.000
237	A	1094	ILE	0	-0.047	-0.012	6.188	1.140	1.140	0.000	0.000	0.000	0.000
238	A	1095	LEU	0	-0.021	-0.013	8.532	1.752	1.752	0.000	0.000	0.000	0.000
239	A	1096	THR	0	-0.016	-0.033	10.967	1.371	1.371	0.000	0.000	0.000	0.000
240	A	1097	LYS	1	0.879	0.950	9.704	18.124	18.124	0.000	0.000	0.000	0.000
241	A	1098	THR	0	-0.056	-0.026	8.978	0.060	0.060	0.000	0.000	0.000	0.000
242	A	1099	TRP	0	0.023	0.006	6.212	-2.172	-2.172	0.000	0.000	0.000	0.000
243	A	1100	THR	0	0.002	0.003	8.670	0.914	0.914	0.000	0.000	0.000	0.000
244	A	1101	PHE	0	-0.013	-0.014	9.365	1.058	1.058	0.000	0.000	0.000	0.000
245	A	1102	GLY	0	0.069	0.041	11.628	0.019	0.019	0.000	0.000	0.000	0.000
246	A	1103	ASN	0	0.063	0.015	9.853	-2.930	-2.930	0.000	0.000	0.000	0.000
247	A	1104	PHE	0	-0.054	-0.013	9.969	-1.745	-1.745	0.000	0.000	0.000	0.000
248	A	1105	TRP	0	0.035	0.000	10.360	-1.586	-1.586	0.000	0.000	0.000	0.000
249	A	1191	CYS	0	0.015	0.042	3.961	-4.639	-4.010	0.043	-0.119	-0.553	0.000
250	A	1107	GLU	-1	-0.712	-0.849	5.641	-29.821	-29.821	0.000	0.000	0.000	0.000
251	A	1108	PHE	0	-0.014	0.043	7.544	-1.764	-1.764	0.000	0.000	0.000	0.000
252	A	1109	TRP	0	-0.015	0.000	2.105	-4.953	-5.137	5.202	-1.135	-3.882	-0.006
253	A	1110	THR	0	0.015	0.007	2.694	-9.434	-7.743	0.496	-0.504	-1.682	-0.003
254	A	1111	SER	0	-0.054	-0.081	3.979	-4.811	-4.561	0.000	-0.016	-0.233	0.000
255	A	1112	ILE	0	-0.015	-0.013	6.900	0.253	0.253	0.000	0.000	0.000	0.000
256	A	1113	ASP	-1	-0.751	-0.811	1.629	-143.402	-152.049	34.937	-14.827	-11.463	-0.154
257	A	1114	VAL	0	0.047	0.010	2.554	-3.889	-0.800	5.865	-2.361	-6.593	0.008
258	A	1115	LEU	0	-0.034	0.000	3.667	2.570	2.863	0.013	0.356	-0.663	0.000
259	A	1116	CYS	0	-0.052	-0.026	6.339	4.158	4.158	0.000	0.000	0.000	0.000
260	A	1117	VAL	0	0.024	0.015	2.185	1.304	2.596	5.098	-1.753	-4.636	0.009
261	A	1118	THR	0	-0.010	0.015	3.474	-0.691	0.563	0.017	-0.610	-0.662	-0.003
262	A	1119	ALA	0	0.049	0.038	4.614	3.575	3.639	-0.001	-0.010	-0.053	0.000
263	A	1120	SER	0	-0.050	0.006	7.277	3.119	3.119	0.000	0.000	0.000	0.000
264	A	1121	ILE	0	0.032	0.004	5.047	3.274	3.274	0.000	0.000	0.000	0.000
265	A	1122	GLU	-1	-0.824	-0.937	7.541	-21.492	-21.492	0.000	0.000	0.000	0.000
266	A	1123	THR	0	-0.039	-0.029	9.784	2.559	2.559	0.000	0.000	0.000	0.000
267	A	1124	LEU	0	-0.049	-0.010	10.457	1.763	1.763	0.000	0.000	0.000	0.000
268	A	1125	CYS	0	-0.014	-0.003	12.139	1.470	1.470	0.000	0.000	0.000	0.000
269	A	1126	VAL	0	-0.037	-0.011	13.795	1.291	1.291	0.000	0.000	0.000	0.000
270	A	1127	ILE	0	-0.010	-0.009	15.669	1.193	1.193	0.000	0.000	0.000	0.000
271	A	1128	ALA	0	0.007	0.013	16.900	0.880	0.880	0.000	0.000	0.000	0.000
272	A	1129	VAL	0	0.014	0.002	18.223	0.834	0.834	0.000	0.000	0.000	0.000
273	A	1130	ASP	-1	-0.793	-0.871	19.825	-11.226	-11.226	0.000	0.000	0.000	0.000
274	A	1131	ARG	1	0.912	0.938	21.472	11.813	11.813	0.000	0.000	0.000	0.000
275	A	1132	TYR	0	-0.015	0.009	22.746	0.537	0.537	0.000	0.000	0.000	0.000
276	A	1133	PHE	0	-0.014	-0.018	23.208	0.523	0.523	0.000	0.000	0.000	0.000
277	A	1134	ALA	0	-0.035	-0.015	25.756	0.406	0.406	0.000	0.000	0.000	0.000
278	A	1135	ILE	0	-0.053	-0.026	26.567	0.341	0.341	0.000	0.000	0.000	0.000
279	A	1136	THR	0	-0.041	-0.004	28.499	0.208	0.208	0.000	0.000	0.000	0.000
280	A	1137	SER	0	-0.038	-0.035	29.828	0.415	0.415	0.000	0.000	0.000	0.000
281	A	1138	PRO	0	0.062	0.047	30.797	-0.152	-0.152	0.000	0.000	0.000	0.000
282	A	1139	PHE	0	0.021	-0.008	32.002	-0.068	-0.068	0.000	0.000	0.000	0.000
283	A	1140	LYS	1	0.951	0.974	30.771	8.742	8.742	0.000	0.000	0.000	0.000
284	A	1141	TYR	0	-0.064	-0.047	24.438	0.122	0.122	0.000	0.000	0.000	0.000
285	A	1142	GLN	0	0.001	-0.003	29.085	-0.170	-0.170	0.000	0.000	0.000	0.000
286	A	1143	SER	0	-0.022	-0.001	31.372	-0.044	-0.044	0.000	0.000	0.000	0.000
287	A	1144	LEU	0	-0.008	0.002	28.640	-0.028	-0.028	0.000	0.000	0.000	0.000
288	A	1145	LEU	0	0.005	0.012	23.052	-0.151	-0.151	0.000	0.000	0.000	0.000
289	A	1146	THR	0	0.054	0.045	27.265	-0.105	-0.105	0.000	0.000	0.000	0.000
290	A	1147	LYS	1	1.034	0.992	26.034	9.470	9.470	0.000	0.000	0.000	0.000
291	A	1148	ASN	0	-0.023	-0.016	25.219	-0.510	-0.510	0.000	0.000	0.000	0.000
292	A	1149	LYS	1	0.902	0.950	23.977	9.681	9.681	0.000	0.000	0.000	0.000
293	A	1150	ALA	0	0.052	0.022	21.848	-0.397	-0.397	0.000	0.000	0.000	0.000
294	A	1151	ARG	1	0.966	0.977	20.392	10.906	10.906	0.000	0.000	0.000	0.000
295	A	1152	VAL	0	-0.005	0.018	20.648	-0.364	-0.364	0.000	0.000	0.000	0.000
296	A	1153	ILE	0	-0.016	-0.011	17.057	-0.439	-0.439	0.000	0.000	0.000	0.000
297	A	1154	ILE	0	0.015	0.008	15.781	-0.660	-0.660	0.000	0.000	0.000	0.000
298	A	1155	LEU	0	0.011	0.016	15.195	-0.952	-0.952	0.000	0.000	0.000	0.000
299	A	1156	MET	0	-0.001	-0.017	15.422	-0.617	-0.617	0.000	0.000	0.000	0.000
300	A	1157	VAL	0	0.031	0.031	10.773	-0.552	-0.552	0.000	0.000	0.000	0.000
301	A	1158	TRP	0	-0.011	-0.006	10.616	-2.307	-2.307	0.000	0.000	0.000	0.000
302	A	1159	ILE	0	-0.035	-0.011	11.773	-0.917	-0.917	0.000	0.000	0.000	0.000
303	A	1160	VAL	0	0.004	-0.001	8.226	-0.321	-0.321	0.000	0.000	0.000	0.000
304	A	1161	SER	0	0.021	-0.010	7.080	-2.022	-2.022	0.000	0.000	0.000	0.000
305	A	1162	GLY	0	0.003	0.014	7.535	-2.307	-2.307	0.000	0.000	0.000	0.000
306	A	1163	LEU	0	-0.039	-0.030	10.131	-0.199	-0.199	0.000	0.000	0.000	0.000
307	A	1164	THR	0	-0.013	0.002	4.614	0.138	0.271	-0.001	-0.003	-0.129	0.000
308	A	1165	SER	0	0.007	0.018	5.678	-2.228	-2.228	0.000	0.000	0.000	0.000
309	A	1166	PHE	0	0.062	-0.001	7.464	0.434	0.434	0.000	0.000	0.000	0.000
310	A	1167	LEU	0	-0.034	0.006	11.153	1.083	1.083	0.000	0.000	0.000	0.000
311	A	1168	PRO	0	-0.007	-0.006	8.228	1.001	1.001	0.000	0.000	0.000	0.000
312	A	1169	ILE	0	0.016	0.005	5.407	1.124	1.124	0.000	0.000	0.000	0.000
313	A	1170	GLN	0	-0.007	-0.002	9.756	2.442	2.442	0.000	0.000	0.000	0.000
314	A	1171	MET	0	-0.040	-0.003	12.701	1.464	1.464	0.000	0.000	0.000	0.000
315	A	1172	HIS	1	0.822	0.903	12.103	21.463	21.463	0.000	0.000	0.000	0.000
316	A	1173	TRP	0	0.041	0.023	11.753	0.177	0.177	0.000	0.000	0.000	0.000
317	A	1174	TYR	0	-0.082	-0.060	6.371	0.069	0.069	0.000	0.000	0.000	0.000
318	A	1175	ARG	1	0.862	0.947	8.386	21.192	21.192	0.000	0.000	0.000	0.000
319	A	1176	ALA	0	-0.005	0.010	10.180	1.279	1.279	0.000	0.000	0.000	0.000
320	A	1177	THR	0	0.019	-0.013	11.559	0.279	0.279	0.000	0.000	0.000	0.000
321	A	1178	HIS	0	-0.007	0.018	10.429	1.633	1.633	0.000	0.000	0.000	0.000
322	A	1179	GLN	0	0.051	0.007	14.505	-0.368	-0.368	0.000	0.000	0.000	0.000
323	A	1180	GLU	-1	-0.917	-0.981	9.893	-19.023	-19.023	0.000	0.000	0.000	0.000
324	A	1181	ALA	0	-0.028	0.001	10.046	-0.891	-0.891	0.000	0.000	0.000	0.000
325	A	1182	ILE	0	-0.021	-0.008	11.093	-0.545	-0.545	0.000	0.000	0.000	0.000
326	A	1183	ASN	0	0.015	0.001	13.228	0.314	0.314	0.000	0.000	0.000	0.000
327	A	1190	CYS	0	-0.114	-0.028	7.142	-1.526	-1.526	0.000	0.000	0.000	0.000
328	A	1185	TYR	0	0.025	0.000	7.555	0.321	0.321	0.000	0.000	0.000	0.000
329	A	1186	ALA	0	-0.030	-0.003	11.183	0.306	0.306	0.000	0.000	0.000	0.000
330	A	1187	GLU	-1	-0.915	-0.938	11.173	-15.686	-15.686	0.000	0.000	0.000	0.000
331	A	1188	GLU	-1	-0.814	-0.913	11.115	-18.699	-18.699	0.000	0.000	0.000	0.000
332	A	1189	THR	0	-0.086	-0.061	10.680	-1.091	-1.091	0.000	0.000	0.000	0.000
333	A	1192	ASP	-1	-0.903	-0.967	2.271	-41.934	-38.451	2.378	-2.514	-3.348	-0.028
334	A	1193	PHE	0	-0.019	-0.015	2.178	-9.395	-3.374	8.846	-2.994	-11.873	0.001
335	A	1194	PHE	0	0.018	0.000	4.059	2.189	2.683	0.020	-0.089	-0.425	0.001
336	A	1195	THR	0	0.001	-0.002	4.277	1.254	1.486	0.000	-0.036	-0.196	0.000
337	A	1196	ASN	0	-0.003	0.013	6.857	1.325	1.325	0.000	0.000	0.000	0.000
338	A	1197	GLN	0	0.065	0.009	6.768	-0.052	-0.052	0.000	0.000	0.000	0.000
339	A	1198	ALA	0	-0.006	0.000	7.616	-0.111	-0.111	0.000	0.000	0.000	0.000
340	A	1199	TYR	0	0.019	-0.019	3.912	-1.783	-1.124	0.008	-0.121	-0.546	0.000
341	A	1200	ALA	0	0.069	0.052	2.644	-3.684	-2.075	0.730	-0.894	-1.445	0.009
342	A	1201	ILE	0	-0.001	0.041	3.603	-2.030	-1.901	0.004	0.250	-0.383	0.001
343	A	1202	ALA	0	-0.014	-0.012	6.520	-0.693	-0.693	0.000	0.000	0.000	0.000
344	A	1203	SER	0	-0.001	-0.001	2.049	-10.513	-9.139	4.337	-2.311	-3.400	-0.013
345	A	1204	SER	0	0.018	-0.028	3.105	-7.543	-5.492	0.267	-0.816	-1.502	-0.002
346	A	1205	ILE	0	-0.033	-0.020	4.449	-0.091	0.088	0.000	-0.017	-0.162	0.000
347	A	1206	VAL	0	-0.024	0.005	5.154	1.134	1.134	0.000	0.000	0.000	0.000
348	A	1207	SER	0	-0.013	-0.021	1.740	-15.423	-18.009	12.591	-5.723	-4.283	-0.036
349	A	1208	PHE	0	0.030	0.016	3.751	1.857	2.417	0.001	-0.262	-0.299	-0.001
350	A	1209	TYR	0	-0.025	-0.024	6.461	2.580	2.580	0.000	0.000	0.000	0.000
351	A	1210	VAL	0	0.017	0.004	8.829	1.621	1.621	0.000	0.000	0.000	0.000
352	A	1211	PRO	0	0.013	0.000	7.710	1.729	1.729	0.000	0.000	0.000	0.000
353	A	1212	LEU	0	0.011	0.005	10.323	1.387	1.387	0.000	0.000	0.000	0.000
354	A	1213	VAL	0	0.000	-0.001	12.267	1.218	1.218	0.000	0.000	0.000	0.000
355	A	1214	ILE	0	0.013	0.005	13.638	1.072	1.072	0.000	0.000	0.000	0.000
356	A	1215	MET	0	0.003	0.010	13.325	0.697	0.697	0.000	0.000	0.000	0.000
357	A	1216	VAL	0	0.018	0.013	16.206	0.751	0.751	0.000	0.000	0.000	0.000
358	A	1217	PHE	0	-0.018	0.012	18.340	0.929	0.929	0.000	0.000	0.000	0.000
359	A	1218	VAL	0	0.005	-0.014	19.429	0.700	0.700	0.000	0.000	0.000	0.000
360	A	1219	TYR	0	0.036	0.000	17.835	0.813	0.813	0.000	0.000	0.000	0.000
361	A	1220	SER	0	-0.043	-0.026	22.224	0.506	0.506	0.000	0.000	0.000	0.000
362	A	1221	ARG	1	0.883	0.942	24.139	10.435	10.435	0.000	0.000	0.000	0.000
363	A	1222	VAL	0	0.030	0.028	24.721	0.388	0.388	0.000	0.000	0.000	0.000
364	A	1223	PHE	0	0.020	0.007	26.611	0.442	0.442	0.000	0.000	0.000	0.000
365	A	1224	GLN	0	0.015	-0.002	28.262	0.289	0.289	0.000	0.000	0.000	0.000
366	A	1225	GLU	-1	-0.887	-0.963	29.809	-8.695	-8.695	0.000	0.000	0.000	0.000
367	A	1226	ALA	0	0.018	0.005	31.226	0.265	0.265	0.000	0.000	0.000	0.000
368	A	1227	LYS	1	0.838	0.927	31.538	9.148	9.148	0.000	0.000	0.000	0.000
369	A	1228	ARG	1	0.881	0.964	31.070	8.739	8.739	0.000	0.000	0.000	0.000
370	A	1229	GLN	0	-0.016	-0.002	34.374	0.155	0.155	0.000	0.000	0.000	0.000
371	A	1230	LEU	0	0.025	0.009	37.858	0.139	0.139	0.000	0.000	0.000	0.000
372	A	1231	GLN	0	0.013	-0.001	39.962	0.001	0.001	0.000	0.000	0.000	0.000
373	A	1232	NME	0	0.013	0.025	41.778	-0.094	-0.094	0.000	0.000	0.000	0.000
374	A	1262	ACE	0	0.028	0.000	41.268	-0.037	-0.037	0.000	0.000	0.000	0.000
375	A	1263	LYS	1	0.916	0.945	41.132	7.308	7.308	0.000	0.000	0.000	0.000
376	A	1264	PHE	0	-0.007	0.011	36.921	-0.028	-0.028	0.000	0.000	0.000	0.000
377	A	1265	ALA	0	0.070	0.035	39.570	0.061	0.061	0.000	0.000	0.000	0.000
378	A	1266	LEU	0	0.033	0.010	37.552	-0.213	-0.213	0.000	0.000	0.000	0.000
379	A	1267	LYS	1	0.955	0.959	34.534	8.071	8.071	0.000	0.000	0.000	0.000
380	A	1268	GLU	-1	-0.840	-0.926	33.324	-8.364	-8.364	0.000	0.000	0.000	0.000
381	A	1269	HIS	0	0.011	0.015	31.920	-0.397	-0.397	0.000	0.000	0.000	0.000
382	A	1270	LYS	1	0.886	0.946	31.094	8.304	8.304	0.000	0.000	0.000	0.000
383	A	1271	ALA	0	0.036	0.027	29.203	-0.322	-0.322	0.000	0.000	0.000	0.000
384	A	1272	LEU	0	0.023	0.010	27.219	-0.362	-0.362	0.000	0.000	0.000	0.000
385	A	1273	LYS	1	0.963	0.973	26.405	9.755	9.755	0.000	0.000	0.000	0.000
386	A	1274	THR	0	-0.028	-0.009	24.151	-0.349	-0.349	0.000	0.000	0.000	0.000
387	A	1275	LEU	0	0.056	0.025	22.183	-0.482	-0.482	0.000	0.000	0.000	0.000
388	A	1276	GLY	0	0.020	0.019	21.268	-0.517	-0.517	0.000	0.000	0.000	0.000
389	A	1277	ILE	0	-0.013	-0.003	20.653	-0.356	-0.356	0.000	0.000	0.000	0.000
390	A	1278	ILE	0	-0.027	-0.004	18.101	-0.642	-0.642	0.000	0.000	0.000	0.000
391	A	1279	MET	0	0.013	0.009	14.878	-0.772	-0.772	0.000	0.000	0.000	0.000
392	A	1280	GLY	0	-0.003	0.006	16.690	-0.679	-0.679	0.000	0.000	0.000	0.000
393	A	1281	THR	0	-0.025	-0.030	14.916	-0.484	-0.484	0.000	0.000	0.000	0.000
394	A	1282	PHE	0	0.029	0.012	9.187	-0.762	-0.762	0.000	0.000	0.000	0.000
395	A	1283	THR	0	-0.015	-0.013	12.047	-1.416	-1.416	0.000	0.000	0.000	0.000
396	A	1284	LEU	0	-0.034	-0.031	13.303	-0.828	-0.828	0.000	0.000	0.000	0.000
397	A	1285	CYS	0	-0.050	-0.013	10.339	-0.166	-0.166	0.000	0.000	0.000	0.000
398	A	1286	TRP	0	0.079	0.040	3.297	-3.789	-2.425	0.053	-0.415	-1.003	0.003
399	A	1287	LEU	0	-0.009	0.000	8.579	-1.273	-1.273	0.000	0.000	0.000	0.000
400	A	1288	PRO	0	-0.027	-0.016	9.787	-0.178	-0.178	0.000	0.000	0.000	0.000
401	A	1289	PHE	0	0.039	0.025	2.375	-4.069	-0.618	4.314	-1.674	-6.091	-0.004
402	A	1290	PHE	0	0.069	0.025	2.804	-5.481	-2.087	1.998	-1.271	-4.122	0.014
403	A	1291	ILE	0	-0.004	0.018	6.025	1.686	1.686	0.000	0.000	0.000	0.000
404	A	1292	VAL	0	0.005	0.004	6.909	1.029	1.029	0.000	0.000	0.000	0.000
405	A	1293	ASN	0	-0.022	-0.024	2.009	-8.782	-9.828	8.543	-3.011	-4.486	0.016
406	A	1294	ILE	0	0.002	0.014	5.046	1.773	1.921	-0.001	-0.003	-0.145	0.000
407	A	1295	VAL	0	-0.027	-0.027	7.848	1.251	1.251	0.000	0.000	0.000	0.000
408	A	1296	HIS	0	-0.024	-0.015	7.394	0.093	0.093	0.000	0.000	0.000	0.000
409	A	1297	VAL	0	-0.004	0.014	5.990	0.701	0.701	0.000	0.000	0.000	0.000
410	A	1298	ILE	0	-0.078	-0.033	8.979	1.030	1.030	0.000	0.000	0.000	0.000
411	A	1299	GLN	0	-0.027	-0.014	12.381	0.905	0.905	0.000	0.000	0.000	0.000
412	A	1300	ASP	-1	-0.811	-0.906	12.470	-18.679	-18.679	0.000	0.000	0.000	0.000
413	A	1301	ASN	0	-0.105	-0.075	12.551	1.304	1.304	0.000	0.000	0.000	0.000
414	A	1302	LEU	0	-0.054	-0.006	13.428	0.318	0.318	0.000	0.000	0.000	0.000
415	A	1303	ILE	0	-0.028	-0.006	8.237	0.301	0.301	0.000	0.000	0.000	0.000
416	A	1304	ARG	1	0.943	0.974	9.383	16.722	16.722	0.000	0.000	0.000	0.000
417	A	1305	LYS	1	1.054	1.010	3.648	22.921	23.190	0.002	-0.030	-0.241	0.000
418	A	1306	GLU	-1	-0.855	-0.937	5.062	-22.543	-22.465	-0.001	0.000	-0.077	0.000
419	A	1307	VAL	0	-0.038	-0.018	7.195	-0.961	-0.961	0.000	0.000	0.000	0.000
420	A	1308	TYR	0	0.021	0.006	2.431	-7.792	-4.709	2.235	-1.309	-4.010	-0.006
421	A	1309	ILE	0	0.023	0.014	2.074	-6.837	-6.167	2.453	-0.754	-2.369	0.005
422	A	1310	LEU	0	0.012	0.014	4.322	-2.179	-2.017	0.000	-0.025	-0.137	0.000
423	A	1311	LEU	0	-0.009	-0.023	7.755	0.229	0.229	0.000	0.000	0.000	0.000
424	A	1312	ASN	0	0.017	0.021	1.789	-38.940	-39.738	16.862	-7.686	-8.378	-0.044
425	A	1313	TRP	0	0.015	0.007	5.221	0.661	0.661	0.000	0.000	0.000	0.000
426	A	1314	ILE	0	-0.060	-0.026	7.450	2.417	2.417	0.000	0.000	0.000	0.000
427	A	1315	GLY	0	0.056	0.027	6.381	1.936	1.936	0.000	0.000	0.000	0.000
428	A	1316	TYR	0	-0.050	-0.063	2.195	1.349	5.328	0.980	-1.813	-3.146	-0.007
429	A	1317	VAL	0	-0.004	0.006	7.304	2.102	2.102	0.000	0.000	0.000	0.000
430	A	1318	ASN	0	-0.030	-0.021	9.676	1.749	1.749	0.000	0.000	0.000	0.000
431	A	1319	SER	0	0.007	-0.018	9.311	0.609	0.609	0.000	0.000	0.000	0.000
432	A	1320	GLY	0	-0.005	0.003	11.445	1.276	1.276	0.000	0.000	0.000	0.000
433	A	1321	PHE	0	-0.028	-0.018	14.113	1.395	1.395	0.000	0.000	0.000	0.000
434	A	1322	ASN	0	0.038	0.019	11.675	2.115	2.115	0.000	0.000	0.000	0.000
435	A	1323	PRO	0	0.034	0.026	15.637	1.111	1.111	0.000	0.000	0.000	0.000
436	A	1324	LEU	0	-0.047	-0.018	18.795	0.992	0.992	0.000	0.000	0.000	0.000
437	A	1325	ILE	0	-0.103	-0.050	16.649	0.763	0.763	0.000	0.000	0.000	0.000
438	A	1326	TYR	0	-0.052	-0.036	15.466	0.982	0.982	0.000	0.000	0.000	0.000
439	A	1327	CYS	0	0.010	0.024	20.490	0.134	0.134	0.000	0.000	0.000	0.000
440	A	1328	ARG	1	0.948	0.969	23.213	11.813	11.813	0.000	0.000	0.000	0.000
441	A	1329	SER	0	-0.017	0.002	26.083	0.388	0.388	0.000	0.000	0.000	0.000
442	A	1330	PRO	0	0.049	-0.001	28.409	-0.105	-0.105	0.000	0.000	0.000	0.000
443	A	1331	ASP	-1	-0.871	-0.936	30.017	-9.222	-9.222	0.000	0.000	0.000	0.000
444	A	1332	PHE	0	0.032	0.016	23.263	-0.015	-0.015	0.000	0.000	0.000	0.000
445	A	1333	ARG	1	0.892	0.944	27.982	10.262	10.262	0.000	0.000	0.000	0.000
446	A	1334	ILE	0	0.013	0.015	29.962	0.061	0.061	0.000	0.000	0.000	0.000
447	A	1335	ALA	0	0.029	0.019	28.933	0.083	0.083	0.000	0.000	0.000	0.000
448	A	1336	PHE	0	-0.024	-0.037	23.514	-0.102	-0.102	0.000	0.000	0.000	0.000
449	A	1337	GLN	0	-0.012	0.009	28.884	0.107	0.107	0.000	0.000	0.000	0.000
450	A	1338	GLU	-1	-0.863	-0.946	32.163	-8.729	-8.729	0.000	0.000	0.000	0.000
451	A	1339	LEU	0	-0.069	-0.038	27.187	0.055	0.055	0.000	0.000	0.000	0.000
452	A	1340	LEU	0	-0.051	-0.021	27.687	-0.126	-0.126	0.000	0.000	0.000	0.000
453	A	1341	CYS	0	-0.111	-0.043	31.278	0.212	0.212	0.000	0.000	0.000	0.000
454	A	1342	LEU	-1	-0.907	-0.940	32.038	-8.531	-8.531	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #455(A:1401:P0G)