FMO DATABASE

FMODB ID: P9M92

Calculation Name: 2RH1-A-Xray36

Preferred Name: Beta-2 adrenergic receptor

Target Type: SINGLE PROTEIN

Ligand Name: cholesterol

ligand 3-letter code: CLR

PDB ID: 2RH1

Chain ID: A

ChEMBL ID: CHEMBL210

UniProt ID: P07550

Base Structure: X-ray

Registration Date: 2019-02-12

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	441
LigandCharge	CAU=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-7679721.388843
FMO2-HF: Nuclear repulsion	7501099.115719
FMO2-HF: Total energy	-178622.273124
FMO2-MP2: Total energy	-179138.187531

3D Structure

Snapshot

Ligand structure

CAU

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.
-224.935	-196.216	92.389	-45.724	-75.391	0.224

Interactive mode: IFIE and PIEDA for fragment #441(A:408:CAU)

Summations of interaction energy for fragment #441(A:408:CAU)

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.
-224.935	-196.216	92.389	-45.724	-75.391	-0.224

Interaction energy analysis for fragmet #441(A:408:CAU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.776 / q_NPA : 0.851

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	29	ASP	-1	-0.966	-0.975	22.346	-12.919	-12.919	0.000	0.000	0.000	0.000
2	A	30	GLU	-1	-0.850	-0.950	21.144	-12.369	-12.369	0.000	0.000	0.000	0.000
3	A	31	VAL	0	-0.013	-0.019	21.932	-0.392	-0.392	0.000	0.000	0.000	0.000
4	A	32	TRP	0	0.017	0.003	14.446	-0.287	-0.287	0.000	0.000	0.000	0.000
5	A	33	VAL	0	0.049	0.028	16.981	-0.695	-0.695	0.000	0.000	0.000	0.000
6	A	34	VAL	0	0.029	0.027	18.179	-0.669	-0.669	0.000	0.000	0.000	0.000
7	A	35	GLY	0	-0.002	0.000	20.036	-0.308	-0.308	0.000	0.000	0.000	0.000
8	A	36	MET	0	-0.019	-0.003	14.464	-0.456	-0.456	0.000	0.000	0.000	0.000
9	A	37	GLY	0	0.039	0.008	15.737	-1.115	-1.115	0.000	0.000	0.000	0.000
10	A	38	ILE	0	-0.026	-0.018	16.694	-0.540	-0.540	0.000	0.000	0.000	0.000
11	A	39	VAL	0	0.004	0.008	15.798	-0.067	-0.067	0.000	0.000	0.000	0.000
12	A	40	MET	0	0.008	0.001	10.240	-0.372	-0.372	0.000	0.000	0.000	0.000
13	A	41	SER	0	-0.014	-0.007	14.233	-0.734	-0.734	0.000	0.000	0.000	0.000
14	A	42	LEU	0	-0.031	-0.015	16.489	0.138	0.138	0.000	0.000	0.000	0.000
15	A	43	ILE	0	-0.023	0.002	11.807	0.115	0.115	0.000	0.000	0.000	0.000
16	A	44	VAL	0	0.020	0.013	12.231	-0.274	-0.274	0.000	0.000	0.000	0.000
17	A	45	LEU	0	-0.002	-0.003	14.256	0.273	0.273	0.000	0.000	0.000	0.000
18	A	46	ALA	0	-0.027	-0.013	16.075	0.564	0.564	0.000	0.000	0.000	0.000
19	A	47	ILE	0	-0.007	0.002	10.286	0.594	0.594	0.000	0.000	0.000	0.000
20	A	48	VAL	0	0.018	0.019	14.476	0.406	0.406	0.000	0.000	0.000	0.000
21	A	49	PHE	0	0.001	0.007	16.316	0.684	0.684	0.000	0.000	0.000	0.000
22	A	50	GLY	0	0.040	0.013	18.596	0.577	0.577	0.000	0.000	0.000	0.000
23	A	51	ASN	0	-0.021	-0.052	13.952	0.968	0.968	0.000	0.000	0.000	0.000
24	A	52	VAL	0	0.028	0.028	17.602	0.422	0.422	0.000	0.000	0.000	0.000
25	A	53	LEU	0	-0.029	0.002	20.148	0.642	0.642	0.000	0.000	0.000	0.000
26	A	54	VAL	0	-0.026	-0.021	19.414	0.620	0.620	0.000	0.000	0.000	0.000
27	A	55	ILE	0	0.004	0.002	17.687	0.551	0.551	0.000	0.000	0.000	0.000
28	A	56	THR	0	-0.022	-0.020	21.872	0.574	0.574	0.000	0.000	0.000	0.000
29	A	57	ALA	0	0.002	0.005	24.947	0.502	0.502	0.000	0.000	0.000	0.000
30	A	58	ILE	0	-0.052	-0.033	22.106	0.487	0.487	0.000	0.000	0.000	0.000
31	A	59	ALA	0	-0.029	-0.018	25.521	0.352	0.352	0.000	0.000	0.000	0.000
32	A	60	LYS	1	0.936	0.987	27.166	9.759	9.759	0.000	0.000	0.000	0.000
33	A	61	PHE	0	-0.028	-0.014	29.710	0.404	0.404	0.000	0.000	0.000	0.000
34	A	62	GLU	-1	-0.875	-0.935	30.377	-8.566	-8.566	0.000	0.000	0.000	0.000
35	A	63	ARG	1	0.853	0.918	31.798	8.746	8.746	0.000	0.000	0.000	0.000
36	A	64	LEU	0	-0.040	-0.010	27.253	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	65	GLN	0	0.052	0.060	26.897	-0.236	-0.236	0.000	0.000	0.000	0.000
38	A	66	THR	0	-0.049	-0.036	26.005	0.170	0.170	0.000	0.000	0.000	0.000
39	A	67	VAL	0	0.036	0.005	22.824	-0.263	-0.263	0.000	0.000	0.000	0.000
40	A	68	THR	0	0.016	0.003	21.218	-0.370	-0.370	0.000	0.000	0.000	0.000
41	A	69	ASN	0	-0.004	-0.034	20.659	-0.839	-0.839	0.000	0.000	0.000	0.000
42	A	70	TYR	0	0.002	0.012	21.263	-0.129	-0.129	0.000	0.000	0.000	0.000
43	A	71	PHE	0	0.035	0.012	16.833	-0.419	-0.419	0.000	0.000	0.000	0.000
44	A	72	ILE	0	-0.020	0.001	16.326	-0.783	-0.783	0.000	0.000	0.000	0.000
45	A	73	THR	0	0.011	0.007	17.343	-0.570	-0.570	0.000	0.000	0.000	0.000
46	A	74	SER	0	0.010	0.007	13.739	-0.567	-0.567	0.000	0.000	0.000	0.000
47	A	75	LEU	0	-0.023	-0.014	11.684	-0.820	-0.820	0.000	0.000	0.000	0.000
48	A	76	ALA	0	0.046	0.013	13.153	-1.090	-1.090	0.000	0.000	0.000	0.000
49	A	77	CYS	0	-0.062	-0.030	14.755	-0.125	-0.125	0.000	0.000	0.000	0.000
50	A	78	ALA	0	0.017	0.016	9.458	-0.666	-0.666	0.000	0.000	0.000	0.000
51	A	79	ASP	-1	-0.848	-0.926	9.671	-26.330	-26.330	0.000	0.000	0.000	0.000
52	A	80	LEU	0	-0.043	-0.021	11.002	-0.589	-0.589	0.000	0.000	0.000	0.000
53	A	81	VAL	0	0.011	-0.007	9.755	-0.065	-0.065	0.000	0.000	0.000	0.000
54	A	82	MET	0	0.026	0.020	4.654	-3.718	-3.603	-0.001	-0.011	-0.104	0.000
55	A	83	GLY	0	-0.003	0.005	8.279	-1.292	-1.292	0.000	0.000	0.000	0.000
56	A	84	LEU	0	-0.031	-0.021	11.207	0.942	0.942	0.000	0.000	0.000	0.000
57	A	85	ALA	0	-0.014	-0.008	10.132	0.607	0.607	0.000	0.000	0.000	0.000
58	A	86	VAL	0	-0.008	0.010	4.146	-0.750	-0.579	-0.001	-0.021	-0.149	0.000
59	A	87	VAL	0	0.017	-0.013	6.802	-0.933	-0.933	0.000	0.000	0.000	0.000
60	A	88	PRO	0	-0.002	0.003	8.231	0.609	0.609	0.000	0.000	0.000	0.000
61	A	89	PHE	0	0.027	0.013	7.625	1.521	1.521	0.000	0.000	0.000	0.000
62	A	90	GLY	0	0.035	0.029	5.312	-0.395	-0.395	0.000	0.000	0.000	0.000
63	A	91	ALA	0	-0.002	-0.024	5.886	1.566	1.566	0.000	0.000	0.000	0.000
64	A	92	ALA	0	-0.005	0.002	9.385	1.371	1.371	0.000	0.000	0.000	0.000
65	A	93	HIS	0	-0.013	0.001	5.016	4.126	4.126	0.000	0.000	0.000	0.000
66	A	94	ILE	0	-0.028	-0.006	6.698	1.220	1.220	0.000	0.000	0.000	0.000
67	A	95	LEU	0	-0.075	-0.048	9.865	1.880	1.880	0.000	0.000	0.000	0.000
68	A	96	MET	0	-0.029	-0.019	12.807	1.221	1.221	0.000	0.000	0.000	0.000
69	A	97	LYS	1	0.889	0.962	11.840	18.668	18.668	0.000	0.000	0.000	0.000
70	A	98	MET	0	0.027	0.027	11.325	0.486	0.486	0.000	0.000	0.000	0.000
71	A	99	TRP	0	-0.056	-0.022	6.611	-1.577	-1.577	0.000	0.000	0.000	0.000
72	A	100	THR	0	0.047	0.006	10.748	1.067	1.067	0.000	0.000	0.000	0.000
73	A	101	PHE	0	-0.029	-0.015	10.377	1.150	1.150	0.000	0.000	0.000	0.000
74	A	102	GLY	0	0.057	0.043	13.332	0.458	0.458	0.000	0.000	0.000	0.000
75	A	103	ASN	0	0.064	0.015	11.249	-0.613	-0.613	0.000	0.000	0.000	0.000
76	A	104	PHE	0	0.000	0.010	11.003	-1.477	-1.477	0.000	0.000	0.000	0.000
77	A	105	TRP	0	0.034	0.008	9.749	-1.027	-1.027	0.000	0.000	0.000	0.000
78	A	191	CYS	0	-0.014	0.017	6.153	-4.235	-4.235	0.000	0.000	0.000	0.000
79	A	107	GLU	-1	-0.817	-0.903	6.277	-27.932	-27.932	0.000	0.000	0.000	0.000
80	A	108	PHE	0	-0.020	-0.016	7.773	-1.776	-1.776	0.000	0.000	0.000	0.000
81	A	109	TRP	0	-0.067	-0.041	2.348	-6.655	-5.923	2.104	-0.720	-2.117	-0.008
82	A	110	THR	0	-0.003	-0.035	2.680	-8.221	-7.397	0.470	-0.241	-1.053	-0.002
83	A	111	SER	0	-0.027	-0.019	3.956	-4.696	-4.478	0.000	-0.009	-0.210	0.000
84	A	112	ILE	0	-0.038	-0.013	6.921	0.713	0.713	0.000	0.000	0.000	0.000
85	A	113	ASP	-1	-0.704	-0.796	1.544	-144.409	-152.725	36.732	-17.308	-11.109	-0.173
86	A	114	VAL	0	0.033	0.010	2.598	-4.474	-1.380	6.834	-2.484	-7.444	0.012
87	A	115	LEU	0	-0.023	0.016	3.186	2.156	2.881	0.113	0.311	-1.149	-0.003
88	A	116	CYS	0	-0.034	-0.009	5.959	3.932	3.932	0.000	0.000	0.000	0.000
89	A	117	VAL	0	0.018	0.019	2.196	2.267	4.083	2.410	-1.013	-3.214	0.000
90	A	118	THR	0	-0.001	-0.015	2.605	0.902	3.008	0.384	-0.964	-1.526	-0.010
91	A	119	ALA	0	0.070	0.033	4.086	3.006	3.116	0.001	-0.033	-0.079	0.000
92	A	120	SER	0	-0.053	-0.008	7.238	3.231	3.231	0.000	0.000	0.000	0.000
93	A	121	ILE	0	-0.011	-0.008	5.811	2.468	2.468	0.000	0.000	0.000	0.000
94	A	122	GLU	-1	-0.828	-0.920	7.523	-19.346	-19.346	0.000	0.000	0.000	0.000
95	A	123	THR	0	-0.041	-0.053	9.725	2.028	2.028	0.000	0.000	0.000	0.000
96	A	124	LEU	0	-0.039	-0.021	10.904	1.568	1.568	0.000	0.000	0.000	0.000
97	A	125	CYS	0	-0.046	-0.024	11.949	1.452	1.452	0.000	0.000	0.000	0.000
98	A	126	VAL	0	0.019	0.012	13.742	1.070	1.070	0.000	0.000	0.000	0.000
99	A	127	ILE	0	-0.048	-0.021	15.833	0.993	0.993	0.000	0.000	0.000	0.000
100	A	128	ALA	0	-0.003	-0.002	16.935	0.763	0.763	0.000	0.000	0.000	0.000
101	A	129	VAL	0	0.038	0.018	17.594	0.727	0.727	0.000	0.000	0.000	0.000
102	A	130	ASP	-1	-0.814	-0.878	19.810	-10.611	-10.611	0.000	0.000	0.000	0.000
103	A	131	ARG	1	0.810	0.904	21.401	11.359	11.359	0.000	0.000	0.000	0.000
104	A	132	TYR	0	0.021	0.015	22.579	0.483	0.483	0.000	0.000	0.000	0.000
105	A	133	PHE	0	0.025	-0.002	22.930	0.427	0.427	0.000	0.000	0.000	0.000
106	A	134	ALA	0	-0.024	0.004	25.755	0.350	0.350	0.000	0.000	0.000	0.000
107	A	135	ILE	0	-0.075	-0.028	27.187	0.344	0.344	0.000	0.000	0.000	0.000
108	A	136	THR	0	-0.027	-0.013	28.151	0.294	0.294	0.000	0.000	0.000	0.000
109	A	137	SER	0	-0.024	0.013	30.565	0.332	0.332	0.000	0.000	0.000	0.000
110	A	138	PRO	0	0.040	-0.006	32.110	0.050	0.050	0.000	0.000	0.000	0.000
111	A	139	PHE	0	-0.014	0.010	33.904	0.158	0.158	0.000	0.000	0.000	0.000
112	A	140	LYS	1	0.959	0.979	32.378	7.610	7.610	0.000	0.000	0.000	0.000
113	A	141	TYR	0	-0.034	-0.045	28.809	0.126	0.126	0.000	0.000	0.000	0.000
114	A	142	GLN	0	-0.010	0.008	28.843	-0.368	-0.368	0.000	0.000	0.000	0.000
115	A	143	SER	0	-0.020	-0.043	24.528	0.057	0.057	0.000	0.000	0.000	0.000
116	A	144	LEU	0	0.047	0.017	26.772	0.235	0.235	0.000	0.000	0.000	0.000
117	A	145	LEU	0	-0.038	-0.013	21.905	0.212	0.212	0.000	0.000	0.000	0.000
118	A	146	THR	0	0.042	0.013	26.485	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	147	LYS	1	0.983	0.976	26.011	9.371	9.371	0.000	0.000	0.000	0.000
120	A	148	ASN	0	0.019	0.000	25.050	-0.560	-0.560	0.000	0.000	0.000	0.000
121	A	149	LYS	1	0.946	0.986	24.700	9.119	9.119	0.000	0.000	0.000	0.000
122	A	150	ALA	0	0.045	0.025	21.697	-0.338	-0.338	0.000	0.000	0.000	0.000
123	A	151	ARG	1	0.967	0.983	20.277	10.347	10.347	0.000	0.000	0.000	0.000
124	A	152	VAL	0	0.010	0.021	20.079	-0.448	-0.448	0.000	0.000	0.000	0.000
125	A	153	ILE	0	0.005	0.005	17.049	-0.334	-0.334	0.000	0.000	0.000	0.000
126	A	154	ILE	0	0.010	0.004	15.773	-0.529	-0.529	0.000	0.000	0.000	0.000
127	A	155	LEU	0	-0.007	0.001	15.171	-0.771	-0.771	0.000	0.000	0.000	0.000
128	A	156	MET	0	-0.005	-0.017	15.634	-0.642	-0.642	0.000	0.000	0.000	0.000
129	A	157	VAL	0	0.001	0.016	10.708	-0.330	-0.330	0.000	0.000	0.000	0.000
130	A	158	TRP	0	-0.006	-0.012	10.603	-1.527	-1.527	0.000	0.000	0.000	0.000
131	A	159	ILE	0	-0.013	-0.004	11.548	-0.885	-0.885	0.000	0.000	0.000	0.000
132	A	160	VAL	0	-0.002	0.004	9.967	-0.362	-0.362	0.000	0.000	0.000	0.000
133	A	161	SER	0	0.057	0.027	7.095	-1.181	-1.181	0.000	0.000	0.000	0.000
134	A	162	GLY	0	-0.005	0.020	7.452	-2.148	-2.148	0.000	0.000	0.000	0.000
135	A	163	LEU	0	-0.034	-0.029	10.064	-0.460	-0.460	0.000	0.000	0.000	0.000
136	A	164	THR	0	-0.017	-0.030	6.072	-0.481	-0.481	0.000	0.000	0.000	0.000
137	A	165	SER	0	-0.038	-0.020	5.545	-1.696	-1.696	0.000	0.000	0.000	0.000
138	A	166	PHE	0	0.031	-0.006	6.485	-0.810	-0.810	0.000	0.000	0.000	0.000
139	A	167	LEU	0	-0.020	0.009	10.120	0.566	0.566	0.000	0.000	0.000	0.000
140	A	168	PRO	0	0.003	0.006	6.799	0.712	0.712	0.000	0.000	0.000	0.000
141	A	169	ILE	0	-0.006	-0.006	5.303	0.367	0.367	0.000	0.000	0.000	0.000
142	A	170	GLN	0	0.032	0.015	9.511	1.534	1.534	0.000	0.000	0.000	0.000
143	A	171	MET	0	-0.068	-0.032	12.517	1.534	1.534	0.000	0.000	0.000	0.000
144	A	172	HIS	0	-0.049	-0.019	11.809	1.273	1.273	0.000	0.000	0.000	0.000
145	A	173	TRP	0	-0.023	-0.015	9.684	0.208	0.208	0.000	0.000	0.000	0.000
146	A	174	TYR	0	-0.019	-0.009	5.845	0.845	0.845	0.000	0.000	0.000	0.000
147	A	175	ARG	1	0.939	1.002	7.079	20.137	20.137	0.000	0.000	0.000	0.000
148	A	176	ALA	0	-0.006	0.007	8.875	1.141	1.141	0.000	0.000	0.000	0.000
149	A	177	THR	0	0.001	-0.016	10.364	0.061	0.061	0.000	0.000	0.000	0.000
150	A	178	HIS	0	0.036	0.031	10.218	1.505	1.505	0.000	0.000	0.000	0.000
151	A	179	GLN	0	0.042	0.002	14.936	-0.584	-0.584	0.000	0.000	0.000	0.000
152	A	180	GLU	-1	-0.917	-0.961	13.796	-18.918	-18.918	0.000	0.000	0.000	0.000
153	A	181	ALA	0	-0.006	0.014	11.487	-0.760	-0.760	0.000	0.000	0.000	0.000
154	A	182	ILE	0	-0.003	-0.015	13.051	-0.563	-0.563	0.000	0.000	0.000	0.000
155	A	183	ASN	0	-0.016	-0.021	15.636	0.253	0.253	0.000	0.000	0.000	0.000
156	A	190	CYS	0	-0.074	0.004	10.048	-1.718	-1.718	0.000	0.000	0.000	0.000
157	A	185	TYR	0	-0.049	-0.041	8.946	-0.185	-0.185	0.000	0.000	0.000	0.000
158	A	186	ALA	0	-0.028	-0.013	12.380	0.011	0.011	0.000	0.000	0.000	0.000
159	A	187	GLU	-1	-0.859	-0.883	13.931	-16.020	-16.020	0.000	0.000	0.000	0.000
160	A	188	GLU	-1	-0.913	-0.961	13.062	-16.779	-16.779	0.000	0.000	0.000	0.000
161	A	189	THR	0	-0.071	-0.078	12.998	-1.287	-1.287	0.000	0.000	0.000	0.000
162	A	192	ASP	-1	-0.855	-0.935	5.050	-34.897	-34.821	-0.001	-0.002	-0.073	0.000
163	A	193	PHE	0	-0.044	-0.037	2.740	-4.004	-0.025	2.129	-1.185	-4.924	0.006
164	A	194	PHE	0	0.027	0.018	4.887	-0.804	-0.609	-0.001	-0.007	-0.188	0.000
165	A	195	THR	0	0.009	0.002	3.094	-1.872	-0.618	0.152	-0.478	-0.928	0.000
166	A	196	ASN	0	-0.042	-0.013	5.597	1.122	1.122	0.000	0.000	0.000	0.000
167	A	197	GLN	0	0.083	0.016	5.868	-1.347	-1.347	0.000	0.000	0.000	0.000
168	A	198	ALA	0	0.029	0.016	6.706	-0.615	-0.615	0.000	0.000	0.000	0.000
169	A	199	TYR	0	0.028	0.022	2.778	-3.792	-1.631	1.608	-0.917	-2.853	0.003
170	A	200	ALA	0	0.035	0.021	2.286	-4.387	-3.335	1.049	-0.911	-1.190	-0.003
171	A	201	ILE	0	0.007	0.049	3.334	0.191	0.371	0.014	0.193	-0.386	-0.001
172	A	202	ALA	0	0.001	0.002	6.099	-0.101	-0.101	0.000	0.000	0.000	0.000
173	A	203	SER	0	0.020	0.015	2.086	-8.740	-7.303	4.431	-2.625	-3.243	-0.017
174	A	204	SER	0	-0.010	-0.052	3.157	-3.225	-0.451	0.216	-0.866	-2.123	0.000
175	A	205	ILE	0	-0.008	-0.014	3.893	1.139	1.511	0.011	-0.055	-0.329	0.000
176	A	206	VAL	0	-0.030	-0.019	6.376	1.135	1.135	0.000	0.000	0.000	0.000
177	A	207	SER	0	-0.005	0.007	2.312	-1.171	0.616	1.722	-1.467	-2.041	-0.006
178	A	208	PHE	0	-0.017	-0.007	4.236	0.367	0.801	0.000	-0.060	-0.374	0.000
179	A	209	TYR	0	0.018	-0.022	6.013	1.773	1.773	0.000	0.000	0.000	0.000
180	A	210	VAL	0	0.006	0.009	8.691	1.363	1.363	0.000	0.000	0.000	0.000
181	A	211	PRO	0	0.031	0.017	7.873	1.423	1.423	0.000	0.000	0.000	0.000
182	A	212	LEU	0	0.043	0.030	9.896	0.977	0.977	0.000	0.000	0.000	0.000
183	A	213	VAL	0	0.011	0.001	11.457	1.038	1.038	0.000	0.000	0.000	0.000
184	A	214	ILE	0	-0.008	0.002	13.767	0.963	0.963	0.000	0.000	0.000	0.000
185	A	215	MET	0	0.001	0.010	13.535	0.683	0.683	0.000	0.000	0.000	0.000
186	A	216	VAL	0	-0.004	0.004	15.064	0.785	0.785	0.000	0.000	0.000	0.000
187	A	217	PHE	0	0.023	0.008	17.378	0.842	0.842	0.000	0.000	0.000	0.000
188	A	218	VAL	0	0.009	0.001	18.852	0.630	0.630	0.000	0.000	0.000	0.000
189	A	219	TYR	0	0.011	-0.035	18.967	0.591	0.591	0.000	0.000	0.000	0.000
190	A	220	SER	0	-0.063	-0.031	20.870	0.476	0.476	0.000	0.000	0.000	0.000
191	A	221	ARG	1	0.922	0.956	23.147	10.303	10.303	0.000	0.000	0.000	0.000
192	A	222	VAL	0	0.039	0.046	22.779	0.402	0.402	0.000	0.000	0.000	0.000
193	A	223	PHE	0	-0.027	-0.012	22.558	0.410	0.410	0.000	0.000	0.000	0.000
194	A	224	GLN	0	-0.033	-0.017	26.923	0.521	0.521	0.000	0.000	0.000	0.000
195	A	225	GLU	-1	-0.796	-0.887	28.602	-8.213	-8.213	0.000	0.000	0.000	0.000
196	A	226	ALA	0	0.020	0.000	28.893	0.270	0.270	0.000	0.000	0.000	0.000
197	A	227	LYS	1	0.855	0.918	30.754	8.478	8.478	0.000	0.000	0.000	0.000
198	A	228	ARG	1	0.841	0.916	32.845	8.239	8.239	0.000	0.000	0.000	0.000
199	A	229	GLN	0	-0.006	-0.009	32.957	0.159	0.159	0.000	0.000	0.000	0.000
200	A	230	LEU	0	-0.085	-0.022	35.039	0.158	0.158	0.000	0.000	0.000	0.000
201	A	1002	ASN	0	0.067	0.032	37.875	0.121	0.121	0.000	0.000	0.000	0.000
202	A	1003	ILE	0	0.069	0.018	41.577	-0.057	-0.057	0.000	0.000	0.000	0.000
203	A	1004	PHE	0	0.069	0.042	40.877	0.033	0.033	0.000	0.000	0.000	0.000
204	A	1005	GLU	-1	-0.812	-0.907	38.213	-7.523	-7.523	0.000	0.000	0.000	0.000
205	A	1006	MET	0	-0.055	0.006	41.125	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1007	LEU	0	0.009	0.000	42.995	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	1008	ARG	1	0.812	0.914	36.994	7.602	7.602	0.000	0.000	0.000	0.000
208	A	1009	ILE	0	-0.106	-0.052	38.371	-0.088	-0.088	0.000	0.000	0.000	0.000
209	A	1010	ASP	-1	-0.790	-0.885	42.062	-6.754	-6.754	0.000	0.000	0.000	0.000
210	A	1011	GLU	-1	-0.960	-0.972	45.443	-5.926	-5.926	0.000	0.000	0.000	0.000
211	A	1012	GLY	0	-0.002	0.024	44.650	0.021	0.021	0.000	0.000	0.000	0.000
212	A	1013	LEU	0	-0.035	-0.023	43.350	0.098	0.098	0.000	0.000	0.000	0.000
213	A	1014	ARG	1	0.893	0.955	45.379	5.987	5.987	0.000	0.000	0.000	0.000
214	A	1015	LEU	0	0.056	0.017	43.635	0.070	0.070	0.000	0.000	0.000	0.000
215	A	1016	LYS	1	0.936	0.978	48.162	6.255	6.255	0.000	0.000	0.000	0.000
216	A	1017	ILE	0	0.007	0.012	51.293	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	1018	TYR	0	-0.075	-0.031	52.013	-0.059	-0.059	0.000	0.000	0.000	0.000
218	A	1019	LYS	1	0.966	0.992	55.280	5.063	5.063	0.000	0.000	0.000	0.000
219	A	1020	ASP	-1	-0.805	-0.908	56.220	-5.301	-5.301	0.000	0.000	0.000	0.000
220	A	1021	THR	0	0.001	-0.024	55.982	0.007	0.007	0.000	0.000	0.000	0.000
221	A	1022	GLU	-1	-0.961	-0.965	58.457	-4.952	-4.952	0.000	0.000	0.000	0.000
222	A	1023	GLY	0	-0.044	-0.010	60.748	0.089	0.089	0.000	0.000	0.000	0.000
223	A	1024	TYR	0	-0.030	-0.014	60.946	0.089	0.089	0.000	0.000	0.000	0.000
224	A	1025	TYR	0	-0.060	-0.030	59.106	-0.143	-0.143	0.000	0.000	0.000	0.000
225	A	1026	THR	0	0.041	0.019	54.279	0.057	0.057	0.000	0.000	0.000	0.000
226	A	1027	ILE	0	-0.047	-0.036	51.723	-0.053	-0.053	0.000	0.000	0.000	0.000
227	A	1028	GLY	0	0.033	0.014	49.040	0.018	0.018	0.000	0.000	0.000	0.000
228	A	1029	ILE	0	-0.045	-0.031	45.699	-0.058	-0.058	0.000	0.000	0.000	0.000
229	A	1030	GLY	0	0.040	0.016	49.529	0.057	0.057	0.000	0.000	0.000	0.000
230	A	1031	HIS	0	-0.056	-0.022	52.951	0.142	0.142	0.000	0.000	0.000	0.000
231	A	1032	LEU	0	0.001	-0.003	54.858	0.013	0.013	0.000	0.000	0.000	0.000
232	A	1033	LEU	0	-0.010	-0.003	56.905	0.028	0.028	0.000	0.000	0.000	0.000
233	A	1034	THR	0	0.024	0.000	60.079	0.104	0.104	0.000	0.000	0.000	0.000
234	A	1035	LYS	1	0.958	0.981	63.078	4.531	4.531	0.000	0.000	0.000	0.000
235	A	1036	SER	0	-0.003	0.006	65.571	0.037	0.037	0.000	0.000	0.000	0.000
236	A	1037	PRO	0	0.088	0.041	65.472	-0.079	-0.079	0.000	0.000	0.000	0.000
237	A	1038	SER	0	-0.020	-0.010	66.168	-0.062	-0.062	0.000	0.000	0.000	0.000
238	A	1039	LEU	0	0.062	0.024	59.353	-0.051	-0.051	0.000	0.000	0.000	0.000
239	A	1040	ASN	0	0.029	-0.014	62.596	-0.119	-0.119	0.000	0.000	0.000	0.000
240	A	1041	ALA	0	0.001	0.010	64.538	0.003	0.003	0.000	0.000	0.000	0.000
241	A	1042	ALA	0	0.036	0.022	60.307	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	1043	LYS	1	0.917	0.951	58.510	5.159	5.159	0.000	0.000	0.000	0.000
243	A	1044	SER	0	0.009	0.026	60.504	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	1045	GLU	-1	-0.837	-0.919	61.786	-4.739	-4.739	0.000	0.000	0.000	0.000
245	A	1046	LEU	0	-0.034	-0.012	54.375	-0.052	-0.052	0.000	0.000	0.000	0.000
246	A	1047	ASP	-1	-0.792	-0.883	57.575	-5.228	-5.228	0.000	0.000	0.000	0.000
247	A	1048	LYS	1	0.844	0.918	58.982	4.723	4.723	0.000	0.000	0.000	0.000
248	A	1049	ALA	0	-0.025	0.003	57.363	0.008	0.008	0.000	0.000	0.000	0.000
249	A	1050	ILE	0	-0.074	-0.048	52.373	-0.065	-0.065	0.000	0.000	0.000	0.000
250	A	1051	GLY	0	0.007	0.008	55.020	-0.049	-0.049	0.000	0.000	0.000	0.000
251	A	1052	ARG	1	0.803	0.886	50.498	5.750	5.750	0.000	0.000	0.000	0.000
252	A	1053	ASN	0	-0.016	0.005	57.173	0.036	0.036	0.000	0.000	0.000	0.000
253	A	1054	THR	0	-0.031	-0.050	53.825	-0.094	-0.094	0.000	0.000	0.000	0.000
254	A	1055	ASN	0	-0.006	-0.006	54.497	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	1056	GLY	0	-0.046	-0.022	55.472	-0.027	-0.027	0.000	0.000	0.000	0.000
256	A	1057	VAL	0	-0.017	-0.017	49.205	-0.090	-0.090	0.000	0.000	0.000	0.000
257	A	1058	ILE	0	0.028	0.019	49.039	0.049	0.049	0.000	0.000	0.000	0.000
258	A	1059	THR	0	-0.006	-0.008	44.906	-0.154	-0.154	0.000	0.000	0.000	0.000
259	A	1060	LYS	1	0.969	0.966	38.058	7.531	7.531	0.000	0.000	0.000	0.000
260	A	1061	ASP	-1	-0.856	-0.926	42.085	-6.879	-6.879	0.000	0.000	0.000	0.000
261	A	1062	GLU	-1	-0.807	-0.895	44.791	-5.859	-5.859	0.000	0.000	0.000	0.000
262	A	1063	ALA	0	-0.009	-0.008	46.508	0.095	0.095	0.000	0.000	0.000	0.000
263	A	1064	GLU	-1	-0.952	-0.978	43.102	-6.686	-6.686	0.000	0.000	0.000	0.000
264	A	1065	LYS	1	0.905	0.954	46.849	6.128	6.128	0.000	0.000	0.000	0.000
265	A	1066	LEU	0	0.038	0.019	49.736	0.066	0.066	0.000	0.000	0.000	0.000
266	A	1067	PHE	0	0.037	0.035	47.083	0.047	0.047	0.000	0.000	0.000	0.000
267	A	1068	ASN	0	0.006	-0.017	47.106	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	1069	GLN	0	-0.005	0.006	50.645	0.112	0.112	0.000	0.000	0.000	0.000
269	A	1070	ASP	-1	-0.805	-0.874	53.205	-5.427	-5.427	0.000	0.000	0.000	0.000
270	A	1071	VAL	0	-0.054	-0.035	49.633	0.056	0.056	0.000	0.000	0.000	0.000
271	A	1072	ASP	-1	-0.863	-0.909	53.090	-5.161	-5.161	0.000	0.000	0.000	0.000
272	A	1073	ALA	0	0.023	0.000	55.439	0.088	0.088	0.000	0.000	0.000	0.000
273	A	1074	ALA	0	-0.023	-0.011	55.161	0.082	0.082	0.000	0.000	0.000	0.000
274	A	1075	VAL	0	0.000	-0.002	54.020	0.058	0.058	0.000	0.000	0.000	0.000
275	A	1076	ARG	1	0.835	0.897	57.058	5.129	5.129	0.000	0.000	0.000	0.000
276	A	1077	GLY	0	-0.015	0.004	60.320	0.093	0.093	0.000	0.000	0.000	0.000
277	A	1078	ILE	0	0.020	-0.011	56.205	0.059	0.059	0.000	0.000	0.000	0.000
278	A	1079	LEU	0	-0.047	-0.030	58.827	0.058	0.058	0.000	0.000	0.000	0.000
279	A	1080	ARG	1	0.954	0.984	61.960	4.779	4.779	0.000	0.000	0.000	0.000
280	A	1081	ASN	0	-0.026	0.009	63.314	0.096	0.096	0.000	0.000	0.000	0.000
281	A	1082	ALA	0	0.036	0.000	64.425	-0.052	-0.052	0.000	0.000	0.000	0.000
282	A	1083	LYS	1	0.946	0.974	64.727	4.537	4.537	0.000	0.000	0.000	0.000
283	A	1084	LEU	0	-0.016	0.002	59.479	-0.065	-0.065	0.000	0.000	0.000	0.000
284	A	1085	LYS	1	0.910	0.968	60.115	4.702	4.702	0.000	0.000	0.000	0.000
285	A	1086	PRO	0	0.040	0.017	60.497	-0.063	-0.063	0.000	0.000	0.000	0.000
286	A	1087	VAL	0	-0.009	0.006	56.736	-0.073	-0.073	0.000	0.000	0.000	0.000
287	A	1088	TYR	0	0.039	0.018	53.425	-0.106	-0.106	0.000	0.000	0.000	0.000
288	A	1089	ASP	-1	-0.849	-0.925	55.599	-5.091	-5.091	0.000	0.000	0.000	0.000
289	A	1090	SER	0	-0.081	-0.049	56.599	-0.066	-0.066	0.000	0.000	0.000	0.000
290	A	1091	LEU	0	-0.065	-0.024	51.955	-0.102	-0.102	0.000	0.000	0.000	0.000
291	A	1092	ASP	-1	-0.760	-0.856	47.451	-6.211	-6.211	0.000	0.000	0.000	0.000
292	A	1093	ALA	0	0.044	-0.004	46.430	0.021	0.021	0.000	0.000	0.000	0.000
293	A	1094	VAL	0	0.014	0.018	42.875	0.008	0.008	0.000	0.000	0.000	0.000
294	A	1095	ARG	1	0.839	0.894	45.950	6.297	6.297	0.000	0.000	0.000	0.000
295	A	1096	ARG	1	0.893	0.963	48.902	5.649	5.649	0.000	0.000	0.000	0.000
296	A	1097	ALA	0	0.001	0.007	46.619	0.066	0.066	0.000	0.000	0.000	0.000
297	A	1098	ALA	0	-0.009	0.003	48.099	0.010	0.010	0.000	0.000	0.000	0.000
298	A	1099	LEU	0	0.016	-0.002	49.183	0.040	0.040	0.000	0.000	0.000	0.000
299	A	1100	ILE	0	0.010	0.010	50.993	0.072	0.072	0.000	0.000	0.000	0.000
300	A	1101	ASN	0	-0.036	-0.036	46.953	0.136	0.136	0.000	0.000	0.000	0.000
301	A	1102	MET	0	-0.018	-0.010	50.717	0.018	0.018	0.000	0.000	0.000	0.000
302	A	1103	VAL	0	-0.003	-0.007	53.608	0.076	0.076	0.000	0.000	0.000	0.000
303	A	1104	PHE	0	-0.011	-0.017	51.949	0.066	0.066	0.000	0.000	0.000	0.000
304	A	1105	GLN	0	-0.022	-0.001	52.072	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	1106	MET	0	-0.041	-0.024	54.754	0.081	0.081	0.000	0.000	0.000	0.000
306	A	1107	GLY	0	0.067	0.048	58.046	0.108	0.108	0.000	0.000	0.000	0.000
307	A	1108	GLU	-1	-0.867	-0.961	60.010	-4.910	-4.910	0.000	0.000	0.000	0.000
308	A	1109	THR	0	-0.001	-0.008	61.525	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	1110	GLY	0	0.028	0.017	61.166	0.019	0.019	0.000	0.000	0.000	0.000
310	A	1111	VAL	0	0.008	0.000	57.254	-0.026	-0.026	0.000	0.000	0.000	0.000
311	A	1112	ALA	0	-0.021	-0.019	59.843	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	1113	GLY	0	-0.013	0.003	62.967	0.057	0.057	0.000	0.000	0.000	0.000
313	A	1114	PHE	0	-0.019	0.005	57.418	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	1115	THR	0	0.014	-0.007	60.891	-0.052	-0.052	0.000	0.000	0.000	0.000
315	A	1116	ASN	0	0.014	-0.003	61.501	0.033	0.033	0.000	0.000	0.000	0.000
316	A	1117	SER	0	0.046	-0.001	56.505	-0.011	-0.011	0.000	0.000	0.000	0.000
317	A	1118	LEU	0	0.000	0.015	57.551	-0.084	-0.084	0.000	0.000	0.000	0.000
318	A	1119	ARG	1	0.986	1.006	59.240	4.742	4.742	0.000	0.000	0.000	0.000
319	A	1120	MET	0	-0.035	-0.006	56.758	-0.020	-0.020	0.000	0.000	0.000	0.000
320	A	1121	LEU	0	-0.002	-0.001	52.829	-0.074	-0.074	0.000	0.000	0.000	0.000
321	A	1122	GLN	0	-0.030	-0.008	55.605	-0.046	-0.046	0.000	0.000	0.000	0.000
322	A	1123	GLN	0	-0.036	-0.027	57.974	-0.029	-0.029	0.000	0.000	0.000	0.000
323	A	1124	LYS	1	0.879	0.936	52.298	5.570	5.570	0.000	0.000	0.000	0.000
324	A	1125	ARG	1	0.862	0.947	53.256	5.159	5.159	0.000	0.000	0.000	0.000
325	A	1126	TRP	0	0.053	0.005	49.187	0.070	0.070	0.000	0.000	0.000	0.000
326	A	1127	ASP	-1	-0.829	-0.924	48.507	-6.297	-6.297	0.000	0.000	0.000	0.000
327	A	1128	GLU	-1	-0.816	-0.899	50.978	-5.385	-5.385	0.000	0.000	0.000	0.000
328	A	1129	ALA	0	0.019	0.008	53.123	0.073	0.073	0.000	0.000	0.000	0.000
329	A	1130	ALA	0	0.004	-0.017	49.684	0.027	0.027	0.000	0.000	0.000	0.000
330	A	1131	VAL	0	-0.031	-0.010	51.704	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	1132	ASN	0	-0.053	-0.035	53.659	0.119	0.119	0.000	0.000	0.000	0.000
332	A	1133	LEU	0	-0.007	0.003	52.482	0.044	0.044	0.000	0.000	0.000	0.000
333	A	1134	ALA	0	-0.005	0.022	51.117	0.001	0.001	0.000	0.000	0.000	0.000
334	A	1135	LYS	1	0.921	0.974	52.855	5.342	5.342	0.000	0.000	0.000	0.000
335	A	1136	SER	0	0.025	-0.003	55.169	0.096	0.096	0.000	0.000	0.000	0.000
336	A	1137	ARG	1	0.979	0.977	56.234	5.194	5.194	0.000	0.000	0.000	0.000
337	A	1138	TRP	0	0.036	-0.002	50.760	-0.044	-0.044	0.000	0.000	0.000	0.000
338	A	1139	TYR	0	-0.001	-0.008	48.144	-0.157	-0.157	0.000	0.000	0.000	0.000
339	A	1140	ASN	0	-0.024	-0.014	51.750	-0.018	-0.018	0.000	0.000	0.000	0.000
340	A	1141	GLN	0	0.004	0.016	53.636	0.002	0.002	0.000	0.000	0.000	0.000
341	A	1142	THR	0	0.021	0.018	49.854	-0.057	-0.057	0.000	0.000	0.000	0.000
342	A	1143	PRO	0	0.072	0.047	47.574	-0.072	-0.072	0.000	0.000	0.000	0.000
343	A	1144	ASN	0	-0.007	-0.008	43.579	-0.088	-0.088	0.000	0.000	0.000	0.000
344	A	1145	ARG	1	0.908	0.965	44.763	6.024	6.024	0.000	0.000	0.000	0.000
345	A	1146	ALA	0	0.027	0.022	46.502	-0.027	-0.027	0.000	0.000	0.000	0.000
346	A	1147	LYS	1	0.955	0.981	42.248	6.958	6.958	0.000	0.000	0.000	0.000
347	A	1148	ARG	1	0.869	0.953	40.498	7.099	7.099	0.000	0.000	0.000	0.000
348	A	1149	VAL	0	0.042	0.062	43.948	-0.047	-0.047	0.000	0.000	0.000	0.000
349	A	1150	ILE	0	0.025	0.016	47.020	0.028	0.028	0.000	0.000	0.000	0.000
350	A	1151	THR	0	-0.050	-0.052	41.585	0.000	0.000	0.000	0.000	0.000	0.000
351	A	1152	THR	0	-0.031	-0.034	43.946	-0.105	-0.105	0.000	0.000	0.000	0.000
352	A	1153	PHE	0	0.008	-0.013	44.958	0.020	0.020	0.000	0.000	0.000	0.000
353	A	1154	ARG	1	0.877	0.951	44.269	6.678	6.678	0.000	0.000	0.000	0.000
354	A	1155	THR	0	-0.013	0.001	41.217	0.036	0.036	0.000	0.000	0.000	0.000
355	A	1156	GLY	0	0.023	0.018	43.853	0.005	0.005	0.000	0.000	0.000	0.000
356	A	1157	THR	0	-0.040	-0.014	39.159	-0.131	-0.131	0.000	0.000	0.000	0.000
357	A	1158	TRP	0	0.071	0.003	38.112	0.065	0.065	0.000	0.000	0.000	0.000
358	A	1159	ASP	-1	-0.876	-0.950	36.375	-8.168	-8.168	0.000	0.000	0.000	0.000
359	A	1160	ALA	0	-0.033	-0.012	36.722	-0.171	-0.171	0.000	0.000	0.000	0.000
360	A	1161	TYR	0	-0.027	-0.080	38.314	-0.036	-0.036	0.000	0.000	0.000	0.000
361	A	263	LYS	1	0.925	0.980	31.136	8.802	8.802	0.000	0.000	0.000	0.000
362	A	264	PHE	0	-0.034	-0.021	27.841	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	265	CYS	0	-0.010	0.033	32.612	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	266	LEU	0	0.037	0.029	34.217	-0.016	-0.016	0.000	0.000	0.000	0.000
365	A	267	LYS	1	0.993	0.992	32.952	7.802	7.802	0.000	0.000	0.000	0.000
366	A	268	GLU	-1	-0.769	-0.898	30.470	-8.633	-8.633	0.000	0.000	0.000	0.000
367	A	269	HIS	0	0.011	0.007	29.083	-0.351	-0.351	0.000	0.000	0.000	0.000
368	A	270	LYS	1	0.834	0.905	28.544	8.600	8.600	0.000	0.000	0.000	0.000
369	A	271	ALA	0	0.002	0.006	26.720	-0.370	-0.370	0.000	0.000	0.000	0.000
370	A	272	LEU	0	0.041	0.021	24.611	-0.406	-0.406	0.000	0.000	0.000	0.000
371	A	273	LYS	1	0.953	0.994	23.656	9.911	9.911	0.000	0.000	0.000	0.000
372	A	274	THR	0	-0.012	-0.005	22.180	-0.237	-0.237	0.000	0.000	0.000	0.000
373	A	275	LEU	0	0.044	0.033	19.713	-0.457	-0.457	0.000	0.000	0.000	0.000
374	A	276	GLY	0	0.049	0.020	18.906	-0.567	-0.567	0.000	0.000	0.000	0.000
375	A	277	ILE	0	-0.066	-0.033	19.195	-0.255	-0.255	0.000	0.000	0.000	0.000
376	A	278	ILE	0	-0.009	0.021	15.367	-0.467	-0.467	0.000	0.000	0.000	0.000
377	A	279	MET	0	-0.026	-0.010	14.618	-0.683	-0.683	0.000	0.000	0.000	0.000
378	A	280	GLY	0	0.010	0.010	14.261	-0.774	-0.774	0.000	0.000	0.000	0.000
379	A	281	THR	0	-0.016	-0.014	13.602	-0.144	-0.144	0.000	0.000	0.000	0.000
380	A	282	PHE	0	0.054	0.031	6.495	-0.365	-0.365	0.000	0.000	0.000	0.000
381	A	283	THR	0	-0.031	-0.025	9.893	-1.265	-1.265	0.000	0.000	0.000	0.000
382	A	284	LEU	0	-0.043	-0.033	11.210	-0.560	-0.560	0.000	0.000	0.000	0.000
383	A	285	CYS	0	-0.069	-0.013	9.559	0.114	0.114	0.000	0.000	0.000	0.000
384	A	286	TRP	0	0.063	0.044	2.639	-5.527	-2.922	1.340	-1.088	-2.858	0.004
385	A	287	LEU	0	-0.038	-0.016	7.454	-0.683	-0.683	0.000	0.000	0.000	0.000
386	A	288	PRO	0	0.010	-0.003	10.053	0.041	0.041	0.000	0.000	0.000	0.000
387	A	289	PHE	0	0.045	0.024	2.481	-4.567	-0.728	2.488	-1.457	-4.869	-0.007
388	A	290	PHE	0	0.047	0.008	2.621	-4.610	-1.750	3.854	-1.295	-5.419	0.017
389	A	291	ILE	0	-0.048	-0.008	7.144	1.176	1.176	0.000	0.000	0.000	0.000
390	A	292	VAL	0	0.000	-0.003	7.273	0.959	0.959	0.000	0.000	0.000	0.000
391	A	293	ASN	0	0.041	0.060	2.689	-6.201	-4.265	2.506	-1.102	-3.340	0.009
392	A	294	ILE	0	-0.008	0.002	5.557	0.449	0.449	0.000	0.000	0.000	0.000
393	A	295	VAL	0	-0.031	-0.021	8.121	0.929	0.929	0.000	0.000	0.000	0.000
394	A	296	HIS	0	0.000	0.005	7.040	1.917	1.917	0.000	0.000	0.000	0.000
395	A	297	VAL	0	-0.048	-0.013	6.337	0.150	0.150	0.000	0.000	0.000	0.000
396	A	298	ILE	0	-0.103	-0.033	8.812	1.077	1.077	0.000	0.000	0.000	0.000
397	A	299	GLN	0	-0.049	-0.035	12.160	1.342	1.342	0.000	0.000	0.000	0.000
398	A	300	ASP	-1	-0.832	-0.908	9.294	-22.326	-22.326	0.000	0.000	0.000	0.000
399	A	301	ASN	0	-0.046	-0.033	10.919	0.350	0.350	0.000	0.000	0.000	0.000
400	A	302	LEU	0	0.008	0.011	12.744	0.671	0.671	0.000	0.000	0.000	0.000
401	A	303	ILE	0	-0.040	-0.020	11.198	0.612	0.612	0.000	0.000	0.000	0.000
402	A	304	ARG	1	0.923	0.947	11.787	16.227	16.227	0.000	0.000	0.000	0.000
403	A	305	LYS	1	1.057	1.019	8.032	25.976	25.976	0.000	0.000	0.000	0.000
404	A	306	GLU	-1	-0.852	-0.933	9.017	-20.930	-20.930	0.000	0.000	0.000	0.000
405	A	307	VAL	0	-0.025	0.002	10.665	-0.508	-0.508	0.000	0.000	0.000	0.000
406	A	308	TYR	0	-0.002	-0.035	2.869	-5.290	-3.719	0.254	-0.585	-1.240	-0.004
407	A	309	ILE	0	0.042	0.014	5.387	-3.795	-3.795	0.000	0.000	0.000	0.000
408	A	310	LEU	0	-0.013	0.002	6.613	-2.253	-2.253	0.000	0.000	0.000	0.000
409	A	311	LEU	0	-0.012	-0.028	7.895	0.314	0.314	0.000	0.000	0.000	0.000
410	A	312	ASN	0	0.012	0.011	1.822	-33.084	-37.647	18.717	-7.230	-6.924	-0.029
411	A	313	TRP	0	0.004	0.006	5.141	0.517	0.667	-0.001	-0.004	-0.146	0.000
412	A	314	ILE	0	-0.030	-0.003	7.611	2.308	2.308	0.000	0.000	0.000	0.000
413	A	315	GLY	0	0.024	0.009	5.685	1.845	1.845	0.000	0.000	0.000	0.000
414	A	316	TYR	0	-0.082	-0.089	2.139	5.842	8.867	2.855	-2.090	-3.789	-0.012
415	A	317	VAL	0	0.026	0.017	6.472	2.314	2.314	0.000	0.000	0.000	0.000
416	A	318	ASN	0	0.036	0.006	9.194	3.499	3.499	0.000	0.000	0.000	0.000
417	A	319	SER	0	-0.027	-0.006	8.549	0.737	0.737	0.000	0.000	0.000	0.000
418	A	320	GLY	0	0.008	0.004	10.785	1.249	1.249	0.000	0.000	0.000	0.000
419	A	321	PHE	0	-0.032	-0.014	13.420	1.450	1.450	0.000	0.000	0.000	0.000
420	A	322	ASN	0	0.056	0.010	13.948	1.410	1.410	0.000	0.000	0.000	0.000
421	A	323	PRO	0	0.048	0.024	16.212	1.043	1.043	0.000	0.000	0.000	0.000
422	A	324	LEU	0	0.040	0.020	18.654	0.893	0.893	0.000	0.000	0.000	0.000
423	A	325	ILE	0	-0.038	-0.011	17.157	0.935	0.935	0.000	0.000	0.000	0.000
424	A	326	TYR	0	0.016	-0.009	17.916	0.574	0.574	0.000	0.000	0.000	0.000
425	A	327	CYS	0	0.026	0.027	23.077	0.641	0.641	0.000	0.000	0.000	0.000
426	A	328	ARG	1	0.828	0.909	23.600	11.730	11.730	0.000	0.000	0.000	0.000
427	A	329	SER	0	-0.065	-0.020	26.619	0.554	0.554	0.000	0.000	0.000	0.000
428	A	330	PRO	0	-0.019	-0.036	28.274	-0.020	-0.020	0.000	0.000	0.000	0.000
429	A	331	ASP	-1	-0.827	-0.896	29.718	-9.144	-9.144	0.000	0.000	0.000	0.000
430	A	332	PHE	0	0.017	0.009	23.791	0.113	0.113	0.000	0.000	0.000	0.000
431	A	333	ARG	1	0.947	0.996	27.905	9.761	9.761	0.000	0.000	0.000	0.000
432	A	334	ILE	0	-0.060	-0.029	29.484	0.131	0.131	0.000	0.000	0.000	0.000
433	A	335	ALA	0	0.005	0.006	28.468	0.102	0.102	0.000	0.000	0.000	0.000
434	A	336	PHE	0	-0.002	-0.030	23.174	-0.042	-0.042	0.000	0.000	0.000	0.000
435	A	337	GLN	0	0.036	0.009	28.429	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	338	GLU	-1	-0.907	-0.939	31.590	-8.948	-8.948	0.000	0.000	0.000	0.000
437	A	339	LEU	0	0.003	-0.015	26.917	0.019	0.019	0.000	0.000	0.000	0.000
438	A	340	LEU	0	-0.102	-0.046	26.596	-0.164	-0.164	0.000	0.000	0.000	0.000
439	A	341	CYS	0	-0.090	-0.036	30.631	0.143	0.143	0.000	0.000	0.000	0.000
440	A	342	LEU	-1	-0.953	-0.956	31.740	-8.260	-8.260	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #441(A:408:CAU)