FMO DATABASE

FMODB ID: PLQZ9

Calculation Name: 4LDO-A-Xray44

Preferred Name: Beta-2 adrenergic receptor

Target Type: SINGLE PROTEIN

Ligand Name: (2s)-2,3-dihydroxypropyl (7z)-tetradec-7-enoate

ligand 3-letter code: 1WV

PDB ID: 4LDO

Chain ID: A

ChEMBL ID: CHEMBL210

UniProt ID: P07550

Base Structure: X-ray

Registration Date: 2019-02-27

Reference:

DOI:

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
LigandCharge	ALE=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-8041290.925466
FMO2-HF: Nuclear repulsion	7859310.277501
FMO2-HF: Total energy	-181980.647965
FMO2-MP2: Total energy	-182509.362108

3D Structure

Snapshot

Ligand structure

ALE

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.
-189.472	-173.706	72.466	-35.803	-52.435	0.202

Interactive mode: IFIE and PIEDA for fragment #455(A:1402:ALE)

Summations of interaction energy for fragment #455(A:1402:ALE)

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.
-189.472	-173.706	72.466	-35.803	-52.435	-0.202

Interaction energy analysis for fragmet #455(A:1402:ALE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.798 / q_NPA : 0.870

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	-0.906	-0.952	37.974	-7.799	-7.799	0.000	0.000	0.000	0.000
2	A	859	ALA	0	-0.083	-0.054	37.849	-0.023	-0.023	0.000	0.000	0.000	0.000
3	A	860	GLU	-1	-0.932	-0.957	34.336	-8.612	-8.612	0.000	0.000	0.000	0.000
4	A	861	ASN	0	-0.040	-0.029	31.149	-0.318	-0.318	0.000	0.000	0.000	0.000
5	A	862	LEU	0	-0.022	-0.004	30.031	-0.291	-0.291	0.000	0.000	0.000	0.000
6	A	863	TYR	0	0.009	-0.009	21.243	-0.102	-0.102	0.000	0.000	0.000	0.000
7	A	864	PHE	0	-0.045	-0.012	26.711	0.286	0.286	0.000	0.000	0.000	0.000
8	A	865	GLN	0	0.037	0.030	27.999	0.393	0.393	0.000	0.000	0.000	0.000
9	A	866	GLY	0	0.005	-0.005	30.640	-0.165	-0.165	0.000	0.000	0.000	0.000
10	A	867	ASN	0	0.001	-0.006	29.518	0.126	0.126	0.000	0.000	0.000	0.000
11	A	868	ILE	0	0.025	0.001	31.253	-0.155	-0.155	0.000	0.000	0.000	0.000
12	A	869	PHE	0	0.013	-0.003	27.789	-0.238	-0.238	0.000	0.000	0.000	0.000
13	A	870	GLU	-1	-0.842	-0.920	23.228	-13.203	-13.203	0.000	0.000	0.000	0.000
14	A	871	MET	0	-0.053	0.003	25.625	-0.202	-0.202	0.000	0.000	0.000	0.000
15	A	872	LEU	0	-0.004	-0.010	27.163	-0.179	-0.179	0.000	0.000	0.000	0.000
16	A	873	ARG	1	0.838	0.932	20.564	12.971	12.971	0.000	0.000	0.000	0.000
17	A	874	ILE	0	-0.019	-0.009	22.313	-0.511	-0.511	0.000	0.000	0.000	0.000
18	A	875	ASP	-1	-0.817	-0.918	23.334	-10.958	-10.958	0.000	0.000	0.000	0.000
19	A	876	GLU	-1	-0.914	-0.937	24.393	-11.204	-11.204	0.000	0.000	0.000	0.000
20	A	877	GLY	0	0.025	0.023	20.313	-0.453	-0.453	0.000	0.000	0.000	0.000
21	A	878	LEU	0	-0.050	-0.026	17.093	0.189	0.189	0.000	0.000	0.000	0.000
22	A	879	ARG	1	0.897	0.946	16.743	14.979	14.979	0.000	0.000	0.000	0.000
23	A	880	LEU	0	0.033	0.019	15.408	0.793	0.793	0.000	0.000	0.000	0.000
24	A	881	LYS	1	0.928	0.971	16.904	16.993	16.993	0.000	0.000	0.000	0.000
25	A	882	ILE	0	-0.056	-0.022	18.948	0.115	0.115	0.000	0.000	0.000	0.000
26	A	883	TYR	0	-0.023	-0.011	20.312	-0.494	-0.494	0.000	0.000	0.000	0.000
27	A	884	LYS	1	0.934	0.972	22.328	11.531	11.531	0.000	0.000	0.000	0.000
28	A	885	ASP	-1	-0.782	-0.867	24.292	-10.928	-10.928	0.000	0.000	0.000	0.000
29	A	886	THR	0	-0.054	-0.078	26.425	-0.122	-0.122	0.000	0.000	0.000	0.000
30	A	887	GLU	-1	-0.912	-0.920	28.258	-9.562	-9.562	0.000	0.000	0.000	0.000
31	A	888	GLY	0	-0.057	-0.038	28.941	0.188	0.188	0.000	0.000	0.000	0.000
32	A	889	TYR	0	-0.073	-0.041	29.668	0.156	0.156	0.000	0.000	0.000	0.000
33	A	890	TYR	0	-0.055	-0.054	26.114	-0.557	-0.557	0.000	0.000	0.000	0.000
34	A	891	THR	0	0.016	0.008	25.168	0.421	0.421	0.000	0.000	0.000	0.000
35	A	892	ILE	0	-0.026	-0.012	22.093	-0.496	-0.496	0.000	0.000	0.000	0.000
36	A	893	GLY	0	0.042	0.019	21.912	0.460	0.460	0.000	0.000	0.000	0.000
37	A	894	ILE	0	0.001	-0.005	21.958	-0.560	-0.560	0.000	0.000	0.000	0.000
38	A	895	GLY	0	0.056	0.027	24.154	0.428	0.428	0.000	0.000	0.000	0.000
39	A	896	HIS	0	-0.081	-0.048	26.319	0.456	0.456	0.000	0.000	0.000	0.000
40	A	897	LEU	0	-0.017	-0.019	27.881	-0.170	-0.170	0.000	0.000	0.000	0.000
41	A	898	LEU	0	0.004	0.020	26.541	0.185	0.185	0.000	0.000	0.000	0.000
42	A	899	THR	0	0.020	-0.006	30.730	0.423	0.423	0.000	0.000	0.000	0.000
43	A	900	LYS	1	0.937	0.977	32.374	7.951	7.951	0.000	0.000	0.000	0.000
44	A	901	SER	0	-0.024	-0.010	34.548	0.089	0.089	0.000	0.000	0.000	0.000
45	A	902	PRO	0	0.097	0.031	32.768	-0.282	-0.282	0.000	0.000	0.000	0.000
46	A	903	SER	0	-0.014	0.015	31.698	-0.400	-0.400	0.000	0.000	0.000	0.000
47	A	904	LEU	0	0.085	0.037	24.774	0.003	0.003	0.000	0.000	0.000	0.000
48	A	905	ASN	0	-0.004	-0.018	29.074	-0.295	-0.295	0.000	0.000	0.000	0.000
49	A	906	ALA	0	0.019	0.016	31.030	0.060	0.060	0.000	0.000	0.000	0.000
50	A	907	ALA	0	0.024	0.013	28.572	0.075	0.075	0.000	0.000	0.000	0.000
51	A	908	LYS	1	0.936	0.961	23.955	11.818	11.818	0.000	0.000	0.000	0.000
52	A	909	SER	0	0.008	0.025	28.879	0.007	0.007	0.000	0.000	0.000	0.000
53	A	910	GLU	-1	-0.844	-0.924	31.942	-8.456	-8.456	0.000	0.000	0.000	0.000
54	A	911	LEU	0	0.008	0.015	24.690	0.019	0.019	0.000	0.000	0.000	0.000
55	A	912	ASP	-1	-0.816	-0.890	28.275	-10.705	-10.705	0.000	0.000	0.000	0.000
56	A	913	LYS	1	0.787	0.886	30.327	8.532	8.532	0.000	0.000	0.000	0.000
57	A	914	ALA	0	-0.035	-0.014	30.729	0.163	0.163	0.000	0.000	0.000	0.000
58	A	915	ILE	0	-0.069	-0.026	26.657	0.052	0.052	0.000	0.000	0.000	0.000
59	A	916	GLY	0	0.020	0.016	29.956	0.145	0.145	0.000	0.000	0.000	0.000
60	A	917	ARG	1	0.777	0.860	22.824	12.181	12.181	0.000	0.000	0.000	0.000
61	A	918	ASN	0	-0.004	-0.002	27.745	-0.280	-0.280	0.000	0.000	0.000	0.000
62	A	919	THR	0	0.008	-0.035	24.207	-0.430	-0.430	0.000	0.000	0.000	0.000
63	A	920	ASN	0	-0.003	0.004	22.950	-0.691	-0.691	0.000	0.000	0.000	0.000
64	A	921	GLY	0	-0.095	-0.055	22.718	-0.387	-0.387	0.000	0.000	0.000	0.000
65	A	922	VAL	0	-0.005	-0.008	17.731	-0.403	-0.403	0.000	0.000	0.000	0.000
66	A	923	ILE	0	0.027	0.024	20.675	0.363	0.363	0.000	0.000	0.000	0.000
67	A	924	THR	0	0.027	0.003	19.203	-0.755	-0.755	0.000	0.000	0.000	0.000
68	A	925	LYS	1	1.008	0.981	15.078	18.453	18.453	0.000	0.000	0.000	0.000
69	A	926	ASP	-1	-0.898	-0.927	19.975	-11.443	-11.443	0.000	0.000	0.000	0.000
70	A	927	GLU	-1	-0.733	-0.855	23.390	-11.676	-11.676	0.000	0.000	0.000	0.000
71	A	928	ALA	0	-0.015	-0.006	21.718	0.410	0.410	0.000	0.000	0.000	0.000
72	A	929	GLU	-1	-0.816	-0.908	21.788	-12.837	-12.837	0.000	0.000	0.000	0.000
73	A	930	LYS	1	0.905	0.958	25.021	10.415	10.415	0.000	0.000	0.000	0.000
74	A	931	LEU	0	-0.037	-0.032	26.212	0.415	0.415	0.000	0.000	0.000	0.000
75	A	932	PHE	0	0.013	0.034	25.930	0.316	0.316	0.000	0.000	0.000	0.000
76	A	933	ASN	0	0.026	-0.014	28.022	0.551	0.551	0.000	0.000	0.000	0.000
77	A	934	GLN	0	0.020	0.030	30.736	0.345	0.345	0.000	0.000	0.000	0.000
78	A	935	ASP	-1	-0.824	-0.888	30.229	-9.548	-9.548	0.000	0.000	0.000	0.000
79	A	936	VAL	0	-0.015	-0.005	30.670	0.289	0.289	0.000	0.000	0.000	0.000
80	A	937	ASP	-1	-0.882	-0.939	33.419	-8.423	-8.423	0.000	0.000	0.000	0.000
81	A	938	ALA	0	-0.099	-0.058	35.869	0.356	0.356	0.000	0.000	0.000	0.000
82	A	939	ALA	0	0.009	0.014	35.594	0.264	0.264	0.000	0.000	0.000	0.000
83	A	940	VAL	0	0.022	0.005	37.101	0.273	0.273	0.000	0.000	0.000	0.000
84	A	941	ARG	1	0.939	0.958	39.020	7.945	7.945	0.000	0.000	0.000	0.000
85	A	942	GLY	0	0.004	0.006	40.820	0.213	0.213	0.000	0.000	0.000	0.000
86	A	943	ILE	0	-0.021	-0.018	39.402	0.196	0.196	0.000	0.000	0.000	0.000
87	A	944	LEU	0	-0.060	-0.036	43.209	0.208	0.208	0.000	0.000	0.000	0.000
88	A	945	ARG	1	0.882	0.938	42.523	7.243	7.243	0.000	0.000	0.000	0.000
89	A	946	ASN	0	-0.017	-0.005	45.915	0.235	0.235	0.000	0.000	0.000	0.000
90	A	947	ALA	0	0.024	0.000	47.883	0.023	0.023	0.000	0.000	0.000	0.000
91	A	948	LYS	1	0.891	0.939	48.551	6.216	6.216	0.000	0.000	0.000	0.000
92	A	949	LEU	0	-0.018	0.010	42.720	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	950	LYS	1	0.934	0.983	46.295	6.246	6.246	0.000	0.000	0.000	0.000
94	A	951	PRO	0	0.013	0.009	47.741	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	952	VAL	0	-0.006	0.000	45.265	0.027	0.027	0.000	0.000	0.000	0.000
96	A	953	TYR	0	0.002	-0.004	40.250	-0.119	-0.119	0.000	0.000	0.000	0.000
97	A	954	ASP	-1	-0.826	-0.917	44.978	-6.575	-6.575	0.000	0.000	0.000	0.000
98	A	955	SER	0	-0.094	-0.040	47.592	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	956	LEU	0	-0.050	-0.035	42.312	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	957	ASP	-1	-0.791	-0.869	41.305	-7.431	-7.431	0.000	0.000	0.000	0.000
101	A	958	ALA	0	0.065	0.011	38.762	-0.079	-0.079	0.000	0.000	0.000	0.000
102	A	959	VAL	0	0.041	0.036	35.788	-0.170	-0.170	0.000	0.000	0.000	0.000
103	A	960	ARG	1	0.853	0.895	37.224	7.182	7.182	0.000	0.000	0.000	0.000
104	A	961	ARG	1	0.841	0.938	39.600	7.099	7.099	0.000	0.000	0.000	0.000
105	A	962	ALA	0	0.038	0.026	34.232	-0.061	-0.061	0.000	0.000	0.000	0.000
106	A	963	ALA	0	0.028	0.010	35.040	-0.213	-0.213	0.000	0.000	0.000	0.000
107	A	964	LEU	0	-0.025	-0.015	36.385	-0.061	-0.061	0.000	0.000	0.000	0.000
108	A	965	ILE	0	0.012	-0.010	34.781	0.002	0.002	0.000	0.000	0.000	0.000
109	A	966	ASN	0	-0.012	0.006	30.359	-0.099	-0.099	0.000	0.000	0.000	0.000
110	A	967	MET	0	-0.018	-0.009	33.800	-0.043	-0.043	0.000	0.000	0.000	0.000
111	A	968	VAL	0	-0.032	-0.031	36.203	0.004	0.004	0.000	0.000	0.000	0.000
112	A	969	PHE	0	-0.015	-0.004	28.635	0.108	0.108	0.000	0.000	0.000	0.000
113	A	970	GLN	0	0.023	0.030	31.539	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	971	MET	0	-0.090	-0.039	33.168	0.078	0.078	0.000	0.000	0.000	0.000
115	A	972	GLY	0	0.017	0.014	36.345	0.254	0.254	0.000	0.000	0.000	0.000
116	A	973	GLU	-1	-0.748	-0.875	38.348	-6.969	-6.969	0.000	0.000	0.000	0.000
117	A	974	THR	0	-0.010	-0.027	41.564	0.069	0.069	0.000	0.000	0.000	0.000
118	A	975	GLY	0	0.027	0.019	41.210	0.127	0.127	0.000	0.000	0.000	0.000
119	A	976	VAL	0	0.018	0.011	39.142	0.104	0.104	0.000	0.000	0.000	0.000
120	A	977	ALA	0	-0.004	-0.005	42.012	0.131	0.131	0.000	0.000	0.000	0.000
121	A	978	GLY	0	-0.005	0.006	44.835	0.187	0.187	0.000	0.000	0.000	0.000
122	A	979	PHE	0	-0.010	0.008	40.367	0.159	0.159	0.000	0.000	0.000	0.000
123	A	980	THR	0	-0.014	-0.018	45.912	0.084	0.084	0.000	0.000	0.000	0.000
124	A	981	ASN	0	0.003	-0.048	49.344	0.117	0.117	0.000	0.000	0.000	0.000
125	A	982	SER	0	0.054	0.019	44.554	0.013	0.013	0.000	0.000	0.000	0.000
126	A	983	LEU	0	0.054	0.039	44.006	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	984	ARG	1	0.901	0.981	47.280	6.002	6.002	0.000	0.000	0.000	0.000
128	A	985	MET	0	-0.099	-0.039	47.666	0.117	0.117	0.000	0.000	0.000	0.000
129	A	986	LEU	0	0.027	0.027	42.933	0.023	0.023	0.000	0.000	0.000	0.000
130	A	987	GLN	0	0.017	0.019	47.186	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	988	GLN	0	-0.090	-0.047	49.975	0.091	0.091	0.000	0.000	0.000	0.000
132	A	989	LYS	1	0.932	0.971	48.407	6.472	6.472	0.000	0.000	0.000	0.000
133	A	990	ARG	1	0.949	0.984	49.188	6.019	6.019	0.000	0.000	0.000	0.000
134	A	991	TRP	0	0.073	0.022	43.826	-0.078	-0.078	0.000	0.000	0.000	0.000
135	A	992	ASP	-1	-0.854	-0.934	44.369	-7.090	-7.090	0.000	0.000	0.000	0.000
136	A	993	GLU	-1	-0.925	-0.964	45.597	-6.178	-6.178	0.000	0.000	0.000	0.000
137	A	994	ALA	0	0.005	-0.013	44.856	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	995	ALA	0	0.013	0.015	41.503	-0.136	-0.136	0.000	0.000	0.000	0.000
139	A	996	VAL	0	0.014	-0.004	42.145	-0.121	-0.121	0.000	0.000	0.000	0.000
140	A	997	ASN	0	-0.081	-0.045	44.333	-0.084	-0.084	0.000	0.000	0.000	0.000
141	A	998	LEU	0	0.047	0.024	40.261	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	999	ALA	0	-0.034	-0.005	39.993	-0.200	-0.200	0.000	0.000	0.000	0.000
143	A	1000	LYS	1	0.907	0.958	41.035	6.662	6.662	0.000	0.000	0.000	0.000
144	A	1001	SER	0	0.002	0.016	40.338	0.060	0.060	0.000	0.000	0.000	0.000
145	A	1002	ARG	1	0.964	0.972	36.731	8.158	8.158	0.000	0.000	0.000	0.000
146	A	1003	TRP	0	0.056	0.003	33.802	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	1004	TYR	0	0.018	0.003	35.377	-0.331	-0.331	0.000	0.000	0.000	0.000
148	A	1005	ASN	0	-0.030	-0.024	35.631	-0.189	-0.189	0.000	0.000	0.000	0.000
149	A	1006	GLN	0	-0.072	-0.023	33.618	-0.146	-0.146	0.000	0.000	0.000	0.000
150	A	1007	THR	0	0.053	0.033	29.960	-0.301	-0.301	0.000	0.000	0.000	0.000
151	A	1008	PRO	0	0.038	0.032	30.600	0.047	0.047	0.000	0.000	0.000	0.000
152	A	1009	ASN	0	-0.028	-0.032	26.540	0.384	0.384	0.000	0.000	0.000	0.000
153	A	1010	ARG	1	0.891	0.930	28.566	10.455	10.455	0.000	0.000	0.000	0.000
154	A	1011	ALA	0	0.021	0.033	30.087	0.192	0.192	0.000	0.000	0.000	0.000
155	A	1012	LYS	1	0.975	0.990	31.184	9.931	9.931	0.000	0.000	0.000	0.000
156	A	1013	ARG	1	0.853	0.959	26.222	11.597	11.597	0.000	0.000	0.000	0.000
157	A	1014	VAL	0	0.076	0.057	32.170	0.216	0.216	0.000	0.000	0.000	0.000
158	A	1015	ILE	0	-0.015	-0.002	34.307	0.264	0.264	0.000	0.000	0.000	0.000
159	A	1016	THR	0	-0.078	-0.065	34.663	0.290	0.290	0.000	0.000	0.000	0.000
160	A	1017	THR	0	0.012	-0.001	33.877	0.091	0.091	0.000	0.000	0.000	0.000
161	A	1018	PHE	0	0.000	-0.009	36.325	0.193	0.193	0.000	0.000	0.000	0.000
162	A	1019	ARG	1	0.898	0.959	38.385	8.017	8.017	0.000	0.000	0.000	0.000
163	A	1020	THR	0	-0.025	-0.024	37.650	0.158	0.158	0.000	0.000	0.000	0.000
164	A	1021	GLY	0	0.001	0.011	39.337	0.173	0.173	0.000	0.000	0.000	0.000
165	A	1022	THR	0	-0.018	-0.009	36.711	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	1023	TRP	0	0.067	0.012	31.614	-0.108	-0.108	0.000	0.000	0.000	0.000
167	A	1024	ASP	-1	-0.838	-0.916	31.604	-9.097	-9.097	0.000	0.000	0.000	0.000
168	A	1025	ALA	0	-0.115	-0.057	31.356	-0.229	-0.229	0.000	0.000	0.000	0.000
169	A	1026	TYR	0	-0.054	-0.064	27.179	-0.122	-0.122	0.000	0.000	0.000	0.000
170	A	1027	ALA	0	0.038	0.031	26.917	-0.390	-0.390	0.000	0.000	0.000	0.000
171	A	1028	ALA	0	-0.056	-0.028	27.108	-0.156	-0.156	0.000	0.000	0.000	0.000
172	A	1029	ASP	-1	-0.897	-0.945	20.977	-14.672	-14.672	0.000	0.000	0.000	0.000
173	A	1030	GLU	-1	-0.813	-0.907	22.229	-13.535	-13.535	0.000	0.000	0.000	0.000
174	A	1031	VAL	0	-0.032	-0.028	22.762	-0.364	-0.364	0.000	0.000	0.000	0.000
175	A	1032	TRP	0	-0.066	-0.043	20.172	-0.339	-0.339	0.000	0.000	0.000	0.000
176	A	1033	VAL	0	0.006	0.021	17.652	-1.008	-1.008	0.000	0.000	0.000	0.000
177	A	1034	VAL	0	0.046	0.015	18.156	-0.876	-0.876	0.000	0.000	0.000	0.000
178	A	1035	GLY	0	-0.004	0.008	20.247	-0.214	-0.214	0.000	0.000	0.000	0.000
179	A	1036	MET	0	-0.019	-0.015	13.667	-0.507	-0.507	0.000	0.000	0.000	0.000
180	A	1037	GLY	0	0.044	0.021	16.094	-1.073	-1.073	0.000	0.000	0.000	0.000
181	A	1038	ILE	0	0.000	-0.012	17.109	-0.562	-0.562	0.000	0.000	0.000	0.000
182	A	1039	VAL	0	-0.004	0.007	15.604	0.013	0.013	0.000	0.000	0.000	0.000
183	A	1040	MET	0	-0.001	0.001	11.029	-0.584	-0.584	0.000	0.000	0.000	0.000
184	A	1041	SER	0	-0.008	0.001	14.667	-0.374	-0.374	0.000	0.000	0.000	0.000
185	A	1042	LEU	0	-0.016	-0.011	17.306	0.087	0.087	0.000	0.000	0.000	0.000
186	A	1043	ILE	0	-0.031	-0.002	11.825	0.102	0.102	0.000	0.000	0.000	0.000
187	A	1044	VAL	0	0.002	0.003	12.994	-0.102	-0.102	0.000	0.000	0.000	0.000
188	A	1045	LEU	0	0.002	-0.008	14.791	0.346	0.346	0.000	0.000	0.000	0.000
189	A	1046	ALA	0	-0.014	0.002	16.824	0.495	0.495	0.000	0.000	0.000	0.000
190	A	1047	ILE	0	0.002	-0.001	10.869	0.538	0.538	0.000	0.000	0.000	0.000
191	A	1048	VAL	0	-0.004	0.014	15.084	0.449	0.449	0.000	0.000	0.000	0.000
192	A	1049	PHE	0	0.009	0.009	16.750	0.614	0.614	0.000	0.000	0.000	0.000
193	A	1050	GLY	0	0.038	0.015	18.881	0.589	0.589	0.000	0.000	0.000	0.000
194	A	1051	ASN	0	-0.005	-0.031	14.269	0.755	0.755	0.000	0.000	0.000	0.000
195	A	1052	VAL	0	0.028	0.023	17.897	0.418	0.418	0.000	0.000	0.000	0.000
196	A	1053	LEU	0	-0.019	0.023	20.445	0.700	0.700	0.000	0.000	0.000	0.000
197	A	1054	VAL	0	-0.002	-0.015	19.854	0.597	0.597	0.000	0.000	0.000	0.000
198	A	1055	ILE	0	0.010	-0.004	17.461	0.571	0.571	0.000	0.000	0.000	0.000
199	A	1056	THR	0	-0.020	-0.024	21.763	0.545	0.545	0.000	0.000	0.000	0.000
200	A	1057	ALA	0	-0.052	-0.019	24.979	0.553	0.553	0.000	0.000	0.000	0.000
201	A	1058	ILE	0	-0.072	-0.054	21.702	0.464	0.464	0.000	0.000	0.000	0.000
202	A	1059	ALA	0	-0.025	-0.009	25.081	0.303	0.303	0.000	0.000	0.000	0.000
203	A	1060	LYS	1	0.912	0.985	26.738	9.545	9.545	0.000	0.000	0.000	0.000
204	A	1061	PHE	0	-0.064	-0.038	29.693	0.448	0.448	0.000	0.000	0.000	0.000
205	A	1062	GLU	-1	-0.810	-0.920	30.346	-9.168	-9.168	0.000	0.000	0.000	0.000
206	A	1063	ARG	1	0.856	0.940	32.186	9.067	9.067	0.000	0.000	0.000	0.000
207	A	1064	LEU	0	-0.029	-0.020	27.161	-0.035	-0.035	0.000	0.000	0.000	0.000
208	A	1065	GLN	0	0.008	0.043	27.039	-0.447	-0.447	0.000	0.000	0.000	0.000
209	A	1066	THR	0	-0.013	-0.024	26.725	0.122	0.122	0.000	0.000	0.000	0.000
210	A	1067	VAL	0	0.027	0.005	23.296	-0.344	-0.344	0.000	0.000	0.000	0.000
211	A	1068	THR	0	0.009	-0.009	22.166	-0.303	-0.303	0.000	0.000	0.000	0.000
212	A	1069	ASN	0	0.027	0.011	21.277	-0.821	-0.821	0.000	0.000	0.000	0.000
213	A	1070	TYR	0	0.012	0.015	21.462	-0.156	-0.156	0.000	0.000	0.000	0.000
214	A	1071	PHE	0	-0.029	-0.022	17.715	-0.571	-0.571	0.000	0.000	0.000	0.000
215	A	1072	ILE	0	0.005	0.006	16.837	-0.873	-0.873	0.000	0.000	0.000	0.000
216	A	1073	THR	0	0.013	0.000	17.742	-0.479	-0.479	0.000	0.000	0.000	0.000
217	A	1074	SER	0	-0.015	-0.002	13.791	-0.574	-0.574	0.000	0.000	0.000	0.000
218	A	1075	LEU	0	-0.011	-0.005	12.040	-0.884	-0.884	0.000	0.000	0.000	0.000
219	A	1076	ALA	0	0.048	0.025	13.239	-1.163	-1.163	0.000	0.000	0.000	0.000
220	A	1077	CYS	0	-0.049	-0.026	15.043	-0.134	-0.134	0.000	0.000	0.000	0.000
221	A	1078	ALA	0	-0.014	-0.001	9.461	-0.812	-0.812	0.000	0.000	0.000	0.000
222	A	1079	ASP	-1	-0.754	-0.906	10.205	-25.511	-25.511	0.000	0.000	0.000	0.000
223	A	1080	LEU	0	-0.033	-0.005	11.551	-0.474	-0.474	0.000	0.000	0.000	0.000
224	A	1081	VAL	0	-0.008	-0.016	10.589	-0.102	-0.102	0.000	0.000	0.000	0.000
225	A	1082	MET	0	-0.005	0.000	5.905	-3.636	-3.636	0.000	0.000	0.000	0.000
226	A	1083	GLY	0	-0.019	-0.010	8.962	-1.469	-1.469	0.000	0.000	0.000	0.000
227	A	1084	LEU	0	-0.019	-0.017	11.692	0.917	0.917	0.000	0.000	0.000	0.000
228	A	1085	ALA	0	-0.012	0.005	10.416	0.772	0.772	0.000	0.000	0.000	0.000
229	A	1086	VAL	0	0.003	0.005	4.476	0.293	0.380	-0.001	-0.006	-0.080	0.000
230	A	1087	VAL	0	0.037	0.018	7.661	-1.028	-1.028	0.000	0.000	0.000	0.000
231	A	1088	PRO	0	0.005	0.008	8.908	0.485	0.485	0.000	0.000	0.000	0.000
232	A	1089	PHE	0	0.020	0.009	9.320	1.168	1.168	0.000	0.000	0.000	0.000
233	A	1090	GLY	0	0.036	0.021	6.828	-0.271	-0.271	0.000	0.000	0.000	0.000
234	A	1091	ALA	0	0.003	-0.011	7.400	1.106	1.106	0.000	0.000	0.000	0.000
235	A	1092	ALA	0	-0.009	-0.001	10.630	1.589	1.589	0.000	0.000	0.000	0.000
236	A	1093	HIS	0	-0.007	0.022	7.239	2.150	2.150	0.000	0.000	0.000	0.000
237	A	1094	ILE	0	-0.049	-0.014	7.339	0.896	0.896	0.000	0.000	0.000	0.000
238	A	1095	LEU	0	-0.033	-0.022	10.397	1.780	1.780	0.000	0.000	0.000	0.000
239	A	1096	THR	0	-0.033	-0.042	13.607	1.281	1.281	0.000	0.000	0.000	0.000
240	A	1097	LYS	1	0.907	0.957	13.459	18.492	18.492	0.000	0.000	0.000	0.000
241	A	1098	THR	0	-0.061	-0.030	12.889	0.130	0.130	0.000	0.000	0.000	0.000
242	A	1099	TRP	0	0.033	0.006	8.514	-2.071	-2.071	0.000	0.000	0.000	0.000
243	A	1100	THR	0	-0.010	0.003	12.392	0.913	0.913	0.000	0.000	0.000	0.000
244	A	1101	PHE	0	-0.002	-0.009	12.329	0.608	0.608	0.000	0.000	0.000	0.000
245	A	1102	GLY	0	0.060	0.046	14.315	0.731	0.731	0.000	0.000	0.000	0.000
246	A	1103	ASN	0	0.065	0.025	12.369	-2.732	-2.732	0.000	0.000	0.000	0.000
247	A	1104	PHE	0	-0.040	-0.005	11.687	-1.871	-1.871	0.000	0.000	0.000	0.000
248	A	1105	TRP	0	0.037	-0.003	12.024	-1.659	-1.659	0.000	0.000	0.000	0.000
249	A	1191	CYS	0	0.014	0.047	7.301	-3.918	-3.918	0.000	0.000	0.000	0.000
250	A	1107	GLU	-1	-0.732	-0.875	7.244	-28.712	-28.712	0.000	0.000	0.000	0.000
251	A	1108	PHE	0	-0.014	0.010	8.371	-2.261	-2.261	0.000	0.000	0.000	0.000
252	A	1109	TRP	0	-0.016	-0.004	3.899	-3.963	-3.659	0.003	-0.054	-0.252	0.000
253	A	1110	THR	0	0.005	0.000	3.288	-7.733	-7.359	0.013	-0.059	-0.327	0.000
254	A	1111	SER	0	-0.042	-0.045	4.754	-4.652	-4.527	-0.001	-0.004	-0.119	0.000
255	A	1112	ILE	0	-0.024	-0.014	7.226	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	1113	ASP	-1	-0.726	-0.812	1.670	-143.168	-149.731	31.381	-14.287	-10.532	-0.155
257	A	1114	VAL	0	-0.017	-0.020	2.313	-3.801	-0.968	6.411	-3.437	-5.807	0.007
258	A	1115	LEU	0	-0.014	0.001	3.134	1.273	0.966	0.061	1.310	-1.064	-0.007
259	A	1116	CYS	0	-0.044	-0.020	5.880	4.246	4.246	0.000	0.000	0.000	0.000
260	A	1117	VAL	0	0.010	0.007	2.191	1.893	3.686	3.572	-1.552	-3.813	0.007
261	A	1118	THR	0	-0.040	-0.061	2.733	0.739	2.264	0.072	-0.642	-0.955	-0.004
262	A	1119	ALA	0	0.055	0.035	4.617	4.095	4.158	-0.001	-0.010	-0.052	0.000
263	A	1120	SER	0	-0.047	0.020	7.293	3.361	3.361	0.000	0.000	0.000	0.000
264	A	1121	ILE	0	0.011	0.000	5.722	3.042	3.042	0.000	0.000	0.000	0.000
265	A	1122	GLU	-1	-0.847	-0.943	7.484	-20.885	-20.885	0.000	0.000	0.000	0.000
266	A	1123	THR	0	-0.053	-0.066	10.008	2.410	2.410	0.000	0.000	0.000	0.000
267	A	1124	LEU	0	-0.028	-0.006	11.029	1.695	1.695	0.000	0.000	0.000	0.000
268	A	1125	CYS	0	-0.032	-0.008	12.559	1.696	1.696	0.000	0.000	0.000	0.000
269	A	1126	VAL	0	-0.025	-0.012	14.165	1.250	1.250	0.000	0.000	0.000	0.000
270	A	1127	ILE	0	-0.012	-0.004	15.848	1.125	1.125	0.000	0.000	0.000	0.000
271	A	1128	ALA	0	-0.002	0.009	17.264	0.848	0.848	0.000	0.000	0.000	0.000
272	A	1129	VAL	0	0.003	-0.007	18.063	0.825	0.825	0.000	0.000	0.000	0.000
273	A	1130	ASP	-1	-0.793	-0.856	20.104	-11.041	-11.041	0.000	0.000	0.000	0.000
274	A	1131	ARG	1	0.932	0.957	21.904	11.571	11.571	0.000	0.000	0.000	0.000
275	A	1132	TYR	0	-0.032	-0.004	22.968	0.515	0.515	0.000	0.000	0.000	0.000
276	A	1133	PHE	0	-0.013	-0.026	23.612	0.472	0.472	0.000	0.000	0.000	0.000
277	A	1134	ALA	0	-0.027	-0.005	26.055	0.396	0.396	0.000	0.000	0.000	0.000
278	A	1135	ILE	0	-0.074	-0.037	26.965	0.336	0.336	0.000	0.000	0.000	0.000
279	A	1136	THR	0	-0.034	-0.001	28.737	0.218	0.218	0.000	0.000	0.000	0.000
280	A	1137	SER	0	-0.035	-0.028	29.923	0.408	0.408	0.000	0.000	0.000	0.000
281	A	1138	PRO	0	0.065	0.046	31.033	-0.126	-0.126	0.000	0.000	0.000	0.000
282	A	1139	PHE	0	0.024	-0.004	32.270	-0.090	-0.090	0.000	0.000	0.000	0.000
283	A	1140	LYS	1	0.962	0.975	31.535	8.544	8.544	0.000	0.000	0.000	0.000
284	A	1141	TYR	0	-0.079	-0.059	24.749	0.067	0.067	0.000	0.000	0.000	0.000
285	A	1142	GLN	0	-0.021	-0.016	29.300	-0.168	-0.168	0.000	0.000	0.000	0.000
286	A	1143	SER	0	-0.051	-0.013	31.797	0.006	0.006	0.000	0.000	0.000	0.000
287	A	1144	LEU	0	-0.022	-0.010	28.826	-0.017	-0.017	0.000	0.000	0.000	0.000
288	A	1145	LEU	0	-0.018	-0.005	23.131	-0.133	-0.133	0.000	0.000	0.000	0.000
289	A	1146	THR	0	0.072	0.048	27.385	-0.074	-0.074	0.000	0.000	0.000	0.000
290	A	1147	LYS	1	1.004	0.976	26.103	9.380	9.380	0.000	0.000	0.000	0.000
291	A	1148	ASN	0	0.010	0.007	25.093	-0.517	-0.517	0.000	0.000	0.000	0.000
292	A	1149	LYS	1	0.984	1.013	22.484	10.999	10.999	0.000	0.000	0.000	0.000
293	A	1150	ALA	0	0.054	0.016	21.877	-0.427	-0.427	0.000	0.000	0.000	0.000
294	A	1151	ARG	1	0.967	0.982	20.464	10.681	10.681	0.000	0.000	0.000	0.000
295	A	1152	VAL	0	0.003	0.011	20.189	-0.512	-0.512	0.000	0.000	0.000	0.000
296	A	1153	ILE	0	-0.029	-0.014	17.262	-0.348	-0.348	0.000	0.000	0.000	0.000
297	A	1154	ILE	0	0.023	0.012	15.745	-0.646	-0.646	0.000	0.000	0.000	0.000
298	A	1155	LEU	0	0.006	0.007	15.258	-0.935	-0.935	0.000	0.000	0.000	0.000
299	A	1156	MET	0	-0.030	-0.028	15.508	-0.467	-0.467	0.000	0.000	0.000	0.000
300	A	1157	VAL	0	0.035	0.028	10.834	-0.507	-0.507	0.000	0.000	0.000	0.000
301	A	1158	TRP	0	0.006	0.000	10.435	-1.988	-1.988	0.000	0.000	0.000	0.000
302	A	1159	ILE	0	-0.022	-0.001	11.480	-1.035	-1.035	0.000	0.000	0.000	0.000
303	A	1160	VAL	0	0.001	0.002	8.611	-0.404	-0.404	0.000	0.000	0.000	0.000
304	A	1161	SER	0	0.022	-0.006	6.895	-1.894	-1.894	0.000	0.000	0.000	0.000
305	A	1162	GLY	0	0.000	0.008	7.154	-2.588	-2.588	0.000	0.000	0.000	0.000
306	A	1163	LEU	0	-0.039	-0.033	9.876	-0.197	-0.197	0.000	0.000	0.000	0.000
307	A	1164	THR	0	-0.032	-0.005	5.268	-1.039	-1.039	0.000	0.000	0.000	0.000
308	A	1165	SER	0	0.011	0.015	5.582	-1.998	-1.998	0.000	0.000	0.000	0.000
309	A	1166	PHE	0	0.065	0.002	7.052	0.441	0.441	0.000	0.000	0.000	0.000
310	A	1167	LEU	0	-0.039	0.004	10.789	0.974	0.974	0.000	0.000	0.000	0.000
311	A	1168	PRO	0	0.010	-0.007	8.494	0.925	0.925	0.000	0.000	0.000	0.000
312	A	1169	ILE	0	-0.008	0.001	6.258	0.983	0.983	0.000	0.000	0.000	0.000
313	A	1170	GLN	0	-0.020	-0.013	10.781	2.313	2.313	0.000	0.000	0.000	0.000
314	A	1171	MET	0	-0.023	0.008	13.690	1.627	1.627	0.000	0.000	0.000	0.000
315	A	1172	HIS	1	0.805	0.898	13.374	21.143	21.143	0.000	0.000	0.000	0.000
316	A	1173	TRP	0	0.046	0.027	12.081	0.155	0.155	0.000	0.000	0.000	0.000
317	A	1174	TYR	0	-0.057	-0.026	7.169	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	1175	ARG	1	0.859	0.934	9.802	20.604	20.604	0.000	0.000	0.000	0.000
319	A	1176	ALA	0	-0.008	0.011	11.607	1.155	1.155	0.000	0.000	0.000	0.000
320	A	1177	THR	0	0.008	-0.014	13.259	0.399	0.399	0.000	0.000	0.000	0.000
321	A	1178	HIS	0	0.005	0.018	11.906	1.728	1.728	0.000	0.000	0.000	0.000
322	A	1179	GLN	0	0.031	-0.009	16.147	-0.367	-0.367	0.000	0.000	0.000	0.000
323	A	1180	GLU	-1	-0.908	-0.966	13.398	-20.014	-20.014	0.000	0.000	0.000	0.000
324	A	1181	ALA	0	-0.016	0.007	12.172	-0.767	-0.767	0.000	0.000	0.000	0.000
325	A	1182	ILE	0	-0.004	-0.001	13.096	-0.503	-0.503	0.000	0.000	0.000	0.000
326	A	1183	ASN	0	0.026	0.010	16.065	0.345	0.345	0.000	0.000	0.000	0.000
327	A	1190	CYS	0	-0.118	-0.028	10.644	-1.733	-1.733	0.000	0.000	0.000	0.000
328	A	1185	TYR	0	0.005	-0.016	8.991	0.463	0.463	0.000	0.000	0.000	0.000
329	A	1186	ALA	0	-0.045	-0.012	13.645	0.438	0.438	0.000	0.000	0.000	0.000
330	A	1187	GLU	-1	-0.919	-0.929	14.926	-15.690	-15.690	0.000	0.000	0.000	0.000
331	A	1188	GLU	-1	-0.811	-0.918	14.552	-18.554	-18.554	0.000	0.000	0.000	0.000
332	A	1189	THR	0	-0.094	-0.075	14.425	-1.155	-1.155	0.000	0.000	0.000	0.000
333	A	1192	ASP	-1	-0.884	-0.949	6.119	-34.053	-34.053	0.000	0.000	0.000	0.000
334	A	1193	PHE	0	-0.019	-0.028	2.534	-8.257	-4.882	1.295	-1.155	-3.516	-0.014
335	A	1194	PHE	0	0.008	0.006	4.531	1.638	1.692	-0.001	-0.015	-0.039	0.000
336	A	1195	THR	0	0.006	0.004	5.662	1.143	1.143	0.000	0.000	0.000	0.000
337	A	1196	ASN	0	-0.007	-0.005	8.769	1.779	1.779	0.000	0.000	0.000	0.000
338	A	1197	GLN	0	0.059	0.005	8.636	-0.931	-0.931	0.000	0.000	0.000	0.000
339	A	1198	ALA	0	0.001	0.012	8.973	-0.458	-0.458	0.000	0.000	0.000	0.000
340	A	1199	TYR	0	0.036	-0.004	4.483	-1.129	-0.914	-0.001	-0.009	-0.206	0.000
341	A	1200	ALA	0	0.059	0.072	4.235	-2.241	-2.131	-0.001	-0.013	-0.097	0.000
342	A	1201	ILE	0	0.035	0.009	4.520	-0.783	-0.734	-0.001	-0.006	-0.043	0.000
343	A	1202	ALA	0	-0.016	-0.004	6.879	0.054	0.054	0.000	0.000	0.000	0.000
344	A	1203	SER	0	-0.017	-0.033	2.460	-5.389	-3.362	1.913	-1.505	-2.434	0.003
345	A	1204	SER	0	0.018	-0.007	3.514	-2.024	-0.974	0.097	-0.357	-0.791	0.000
346	A	1205	ILE	0	-0.052	-0.029	4.520	0.622	0.716	-0.001	-0.006	-0.087	0.000
347	A	1206	VAL	0	-0.035	-0.014	5.658	1.025	1.025	0.000	0.000	0.000	0.000
348	A	1207	SER	0	0.046	0.065	2.319	-9.525	-7.420	1.494	-1.566	-2.033	-0.014
349	A	1208	PHE	0	0.033	0.022	4.449	1.440	1.624	-0.001	-0.025	-0.159	0.000
350	A	1209	TYR	0	-0.019	-0.026	6.942	2.170	2.170	0.000	0.000	0.000	0.000
351	A	1210	VAL	0	0.024	0.018	9.447	1.438	1.438	0.000	0.000	0.000	0.000
352	A	1211	PRO	0	0.014	-0.001	8.292	1.631	1.631	0.000	0.000	0.000	0.000
353	A	1212	LEU	0	0.029	0.021	10.915	1.151	1.151	0.000	0.000	0.000	0.000
354	A	1213	VAL	0	-0.010	-0.006	12.792	1.139	1.139	0.000	0.000	0.000	0.000
355	A	1214	ILE	0	-0.014	-0.013	14.137	0.980	0.980	0.000	0.000	0.000	0.000
356	A	1215	MET	0	0.015	0.011	13.853	0.681	0.681	0.000	0.000	0.000	0.000
357	A	1216	VAL	0	0.020	0.019	16.737	0.771	0.771	0.000	0.000	0.000	0.000
358	A	1217	PHE	0	-0.003	0.015	18.845	0.879	0.879	0.000	0.000	0.000	0.000
359	A	1218	VAL	0	0.025	0.005	19.680	0.682	0.682	0.000	0.000	0.000	0.000
360	A	1219	TYR	0	0.048	0.009	18.464	0.808	0.808	0.000	0.000	0.000	0.000
361	A	1220	SER	0	-0.044	-0.037	22.463	0.555	0.555	0.000	0.000	0.000	0.000
362	A	1221	ARG	1	0.885	0.946	24.293	10.345	10.345	0.000	0.000	0.000	0.000
363	A	1222	VAL	0	0.015	0.018	24.906	0.423	0.423	0.000	0.000	0.000	0.000
364	A	1223	PHE	0	0.047	0.013	26.809	0.457	0.457	0.000	0.000	0.000	0.000
365	A	1224	GLN	0	-0.034	-0.011	28.345	0.525	0.525	0.000	0.000	0.000	0.000
366	A	1225	GLU	-1	-0.851	-0.955	29.965	-8.654	-8.654	0.000	0.000	0.000	0.000
367	A	1226	ALA	0	0.005	0.008	31.328	0.264	0.264	0.000	0.000	0.000	0.000
368	A	1227	LYS	1	0.789	0.893	31.451	9.132	9.132	0.000	0.000	0.000	0.000
369	A	1228	ARG	1	0.900	0.978	31.330	8.660	8.660	0.000	0.000	0.000	0.000
370	A	1229	GLN	0	-0.010	-0.003	34.494	0.162	0.162	0.000	0.000	0.000	0.000
371	A	1230	LEU	0	0.028	0.014	38.355	0.119	0.119	0.000	0.000	0.000	0.000
372	A	1231	GLN	0	-0.029	-0.021	39.171	0.215	0.215	0.000	0.000	0.000	0.000
373	A	1232	NME	0	0.053	0.044	42.553	-0.088	-0.088	0.000	0.000	0.000	0.000
374	A	1262	ACE	0	0.031	0.008	41.837	-0.040	-0.040	0.000	0.000	0.000	0.000
375	A	1263	LYS	1	0.892	0.932	42.209	7.120	7.120	0.000	0.000	0.000	0.000
376	A	1264	PHE	0	0.010	0.005	38.767	-0.031	-0.031	0.000	0.000	0.000	0.000
377	A	1265	ALA	0	0.038	0.039	39.635	0.046	0.046	0.000	0.000	0.000	0.000
378	A	1266	LEU	0	0.083	0.029	37.971	-0.152	-0.152	0.000	0.000	0.000	0.000
379	A	1267	LYS	1	0.905	0.946	34.694	8.042	8.042	0.000	0.000	0.000	0.000
380	A	1268	GLU	-1	-0.807	-0.924	33.630	-8.336	-8.336	0.000	0.000	0.000	0.000
381	A	1269	HIS	0	0.026	0.027	32.381	-0.375	-0.375	0.000	0.000	0.000	0.000
382	A	1270	LYS	1	0.926	0.967	31.602	8.029	8.029	0.000	0.000	0.000	0.000
383	A	1271	ALA	0	0.020	0.020	29.415	-0.363	-0.363	0.000	0.000	0.000	0.000
384	A	1272	LEU	0	0.036	0.014	27.765	-0.381	-0.381	0.000	0.000	0.000	0.000
385	A	1273	LYS	1	0.978	0.986	27.020	9.606	9.606	0.000	0.000	0.000	0.000
386	A	1274	THR	0	-0.050	-0.034	25.011	-0.381	-0.381	0.000	0.000	0.000	0.000
387	A	1275	LEU	0	0.018	0.014	23.121	-0.468	-0.468	0.000	0.000	0.000	0.000
388	A	1276	GLY	0	0.007	0.007	22.111	-0.508	-0.508	0.000	0.000	0.000	0.000
389	A	1277	ILE	0	-0.025	-0.011	21.137	-0.396	-0.396	0.000	0.000	0.000	0.000
390	A	1278	ILE	0	-0.016	-0.008	18.700	-0.635	-0.635	0.000	0.000	0.000	0.000
391	A	1279	MET	0	0.008	0.015	15.380	-0.722	-0.722	0.000	0.000	0.000	0.000
392	A	1280	GLY	0	0.008	0.007	17.197	-0.753	-0.753	0.000	0.000	0.000	0.000
393	A	1281	THR	0	-0.007	-0.007	15.131	-0.464	-0.464	0.000	0.000	0.000	0.000
394	A	1282	PHE	0	0.044	0.014	9.708	-0.716	-0.716	0.000	0.000	0.000	0.000
395	A	1283	THR	0	-0.023	-0.015	12.695	-1.291	-1.291	0.000	0.000	0.000	0.000
396	A	1284	LEU	0	-0.033	-0.026	13.372	-0.801	-0.801	0.000	0.000	0.000	0.000
397	A	1285	CYS	0	-0.061	-0.013	10.627	-0.283	-0.283	0.000	0.000	0.000	0.000
398	A	1286	TRP	0	0.078	0.033	3.529	-2.886	-1.957	0.018	-0.251	-0.696	0.002
399	A	1287	LEU	0	-0.021	-0.006	8.692	-1.012	-1.012	0.000	0.000	0.000	0.000
400	A	1288	PRO	0	-0.020	-0.015	10.610	-0.143	-0.143	0.000	0.000	0.000	0.000
401	A	1289	PHE	0	0.045	0.030	2.204	-2.008	-0.617	4.385	-1.302	-4.474	-0.005
402	A	1290	PHE	0	0.073	0.027	2.921	-4.087	-0.835	0.795	-1.115	-2.932	0.011
403	A	1291	ILE	0	0.003	0.027	7.024	1.238	1.238	0.000	0.000	0.000	0.000
404	A	1292	VAL	0	0.037	0.012	8.453	0.852	0.852	0.000	0.000	0.000	0.000
405	A	1293	ASN	0	-0.047	-0.025	2.483	-5.129	-4.035	1.150	-0.759	-1.485	0.008
406	A	1294	ILE	0	0.004	0.012	6.600	0.496	0.496	0.000	0.000	0.000	0.000
407	A	1295	VAL	0	-0.043	-0.026	8.657	1.321	1.321	0.000	0.000	0.000	0.000
408	A	1296	HIS	0	-0.043	-0.034	6.925	2.470	2.470	0.000	0.000	0.000	0.000
409	A	1297	VAL	0	0.024	0.024	7.766	0.248	0.248	0.000	0.000	0.000	0.000
410	A	1298	ILE	0	-0.034	-0.005	11.057	1.109	1.109	0.000	0.000	0.000	0.000
411	A	1299	GLN	0	-0.023	-0.014	13.821	1.098	1.098	0.000	0.000	0.000	0.000
412	A	1300	ASP	-1	-0.887	-0.947	14.852	-18.038	-18.038	0.000	0.000	0.000	0.000
413	A	1301	ASN	0	-0.086	-0.033	11.754	-0.059	-0.059	0.000	0.000	0.000	0.000
414	A	1302	LEU	0	0.023	0.019	15.138	0.700	0.700	0.000	0.000	0.000	0.000
415	A	1303	ILE	0	-0.057	-0.019	11.752	0.602	0.602	0.000	0.000	0.000	0.000
416	A	1304	ARG	1	0.943	0.966	13.145	16.709	16.709	0.000	0.000	0.000	0.000
417	A	1305	LYS	1	1.069	1.026	8.389	24.702	24.702	0.000	0.000	0.000	0.000
418	A	1306	GLU	-1	-0.838	-0.932	9.252	-23.802	-23.802	0.000	0.000	0.000	0.000
419	A	1307	VAL	0	-0.016	-0.016	10.464	-0.957	-0.957	0.000	0.000	0.000	0.000
420	A	1308	TYR	0	0.008	0.015	3.567	-4.600	-3.872	0.006	-0.133	-0.601	0.000
421	A	1309	ILE	0	0.039	0.009	5.475	-4.426	-4.426	0.000	0.000	0.000	0.000
422	A	1310	LEU	0	0.002	0.011	6.561	-1.366	-1.366	0.000	0.000	0.000	0.000
423	A	1311	LEU	0	0.001	-0.015	8.023	0.490	0.490	0.000	0.000	0.000	0.000
424	A	1312	ASN	0	0.010	0.007	1.830	-35.064	-39.518	18.508	-7.117	-6.938	-0.034
425	A	1313	TRP	0	0.011	-0.003	5.280	1.348	1.466	-0.001	-0.002	-0.116	0.000
426	A	1314	ILE	0	-0.072	-0.024	7.716	2.599	2.599	0.000	0.000	0.000	0.000
427	A	1315	GLY	0	0.043	0.015	6.550	2.008	2.008	0.000	0.000	0.000	0.000
428	A	1316	TYR	0	-0.049	-0.050	2.138	1.214	4.425	1.302	-1.726	-2.787	-0.007
429	A	1317	VAL	0	-0.006	0.000	7.361	1.946	1.946	0.000	0.000	0.000	0.000
430	A	1318	ASN	0	-0.016	-0.019	9.784	1.547	1.547	0.000	0.000	0.000	0.000
431	A	1319	SER	0	0.028	0.018	9.163	0.615	0.615	0.000	0.000	0.000	0.000
432	A	1320	GLY	0	0.011	0.005	11.378	1.344	1.344	0.000	0.000	0.000	0.000
433	A	1321	PHE	0	-0.035	-0.025	14.000	1.449	1.449	0.000	0.000	0.000	0.000
434	A	1322	ASN	0	-0.006	0.000	12.002	2.080	2.080	0.000	0.000	0.000	0.000
435	A	1323	PRO	0	0.054	0.026	15.816	1.139	1.139	0.000	0.000	0.000	0.000
436	A	1324	LEU	0	-0.047	-0.011	18.993	0.977	0.977	0.000	0.000	0.000	0.000
437	A	1325	ILE	0	-0.079	-0.044	17.510	0.732	0.732	0.000	0.000	0.000	0.000
438	A	1326	TYR	0	-0.053	-0.031	16.005	0.938	0.938	0.000	0.000	0.000	0.000
439	A	1327	CYS	0	0.016	0.031	20.781	0.081	0.081	0.000	0.000	0.000	0.000
440	A	1328	ARG	1	0.914	0.954	23.463	11.722	11.722	0.000	0.000	0.000	0.000
441	A	1329	SER	0	0.003	0.010	26.425	0.357	0.357	0.000	0.000	0.000	0.000
442	A	1330	PRO	0	0.058	0.006	28.757	-0.114	-0.114	0.000	0.000	0.000	0.000
443	A	1331	ASP	-1	-0.849	-0.925	30.356	-9.144	-9.144	0.000	0.000	0.000	0.000
444	A	1332	PHE	0	0.041	0.004	23.486	0.013	0.013	0.000	0.000	0.000	0.000
445	A	1333	ARG	1	0.907	0.967	28.333	10.038	10.038	0.000	0.000	0.000	0.000
446	A	1334	ILE	0	0.021	0.007	30.337	-0.006	-0.006	0.000	0.000	0.000	0.000
447	A	1335	ALA	0	-0.010	0.001	29.133	0.107	0.107	0.000	0.000	0.000	0.000
448	A	1336	PHE	0	-0.011	-0.020	23.723	-0.080	-0.080	0.000	0.000	0.000	0.000
449	A	1337	GLN	0	-0.023	-0.006	29.054	0.135	0.135	0.000	0.000	0.000	0.000
450	A	1338	GLU	-1	-0.889	-0.958	32.422	-8.573	-8.573	0.000	0.000	0.000	0.000
451	A	1339	LEU	0	-0.068	-0.041	27.305	0.075	0.075	0.000	0.000	0.000	0.000
452	A	1340	LEU	0	-0.042	-0.013	27.902	-0.101	-0.101	0.000	0.000	0.000	0.000
453	A	1341	CYS	0	-0.118	-0.043	31.500	0.215	0.215	0.000	0.000	0.000	0.000
454	A	1342	LEU	-1	-0.902	-0.939	32.131	-8.467	-8.467	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #455(A:1402:ALE)