FMO DATABASE

FMODB ID: X154Z

Calculation Name: 3NYA-A-Xray44

Preferred Name: Beta-2 adrenergic receptor

Target Type: SINGLE PROTEIN

Ligand Name: cholesterol

ligand 3-letter code: CLR

PDB ID: 3NYA

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	438
LigandCharge	JTZ=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-7638385.385272
FMO2-HF: Nuclear repulsion	7461026.229159
FMO2-HF: Total energy	-177359.156113
FMO2-MP2: Total energy	-177871.304126

3D Structure

Snapshot

Ligand structure

JTZ

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.
-162.279	-140.744	80.155	-37.263	-64.423	0.214

Interactive mode: IFIE and PIEDA for fragment #438(A:1203:JTZ)

Summations of interaction energy for fragment #438(A:1203:JTZ)

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.
-162.279	-140.744	80.155	-37.263	-64.423	-0.214

Interaction energy analysis for fragmet #438(A:1203:JTZ)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.785 / 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	32	TRP	0	0.039	0.007	16.261	-0.040	-0.040	0.000	0.000	0.000	0.000
2	A	33	VAL	0	0.048	0.008	16.947	-0.548	-0.548	0.000	0.000	0.000	0.000
3	A	34	VAL	0	0.029	0.014	17.882	-0.694	-0.694	0.000	0.000	0.000	0.000
4	A	35	GLY	0	0.015	0.005	19.793	-0.189	-0.189	0.000	0.000	0.000	0.000
5	A	36	MET	0	0.026	0.015	13.903	-0.484	-0.484	0.000	0.000	0.000	0.000
6	A	37	GLY	0	0.072	0.030	15.514	-0.972	-0.972	0.000	0.000	0.000	0.000
7	A	38	ILE	0	-0.014	0.017	16.578	-0.226	-0.226	0.000	0.000	0.000	0.000
8	A	39	VAL	0	-0.001	-0.004	15.378	-0.185	-0.185	0.000	0.000	0.000	0.000
9	A	40	MET	0	-0.007	-0.006	9.641	-0.078	-0.078	0.000	0.000	0.000	0.000
10	A	41	SER	0	-0.005	-0.004	14.193	-0.812	-0.812	0.000	0.000	0.000	0.000
11	A	42	LEU	0	-0.039	-0.021	16.377	0.189	0.189	0.000	0.000	0.000	0.000
12	A	43	ILE	0	0.002	0.009	11.527	0.139	0.139	0.000	0.000	0.000	0.000
13	A	44	VAL	0	0.024	0.018	12.275	0.059	0.059	0.000	0.000	0.000	0.000
14	A	45	LEU	0	0.004	0.000	13.997	0.298	0.298	0.000	0.000	0.000	0.000
15	A	46	ALA	0	0.002	0.005	15.903	0.676	0.676	0.000	0.000	0.000	0.000
16	A	47	ILE	0	-0.031	-0.001	10.049	0.496	0.496	0.000	0.000	0.000	0.000
17	A	48	VAL	0	0.022	0.017	14.300	0.538	0.538	0.000	0.000	0.000	0.000
18	A	49	PHE	0	-0.016	-0.002	16.354	0.686	0.686	0.000	0.000	0.000	0.000
19	A	50	GLY	0	0.031	0.001	17.963	0.520	0.520	0.000	0.000	0.000	0.000
20	A	51	ASN	0	0.005	-0.035	13.647	0.842	0.842	0.000	0.000	0.000	0.000
21	A	52	VAL	0	0.031	0.029	17.293	0.419	0.419	0.000	0.000	0.000	0.000
22	A	53	LEU	0	-0.018	0.032	19.951	0.713	0.713	0.000	0.000	0.000	0.000
23	A	54	VAL	0	-0.022	-0.014	19.206	0.606	0.606	0.000	0.000	0.000	0.000
24	A	55	ILE	0	-0.005	-0.012	17.107	0.574	0.574	0.000	0.000	0.000	0.000
25	A	56	THR	0	-0.034	-0.050	21.400	0.536	0.536	0.000	0.000	0.000	0.000
26	A	57	ALA	0	-0.003	0.004	24.663	0.531	0.531	0.000	0.000	0.000	0.000
27	A	58	ILE	0	-0.063	-0.028	22.252	0.502	0.502	0.000	0.000	0.000	0.000
28	A	59	ALA	0	-0.037	-0.018	25.413	0.328	0.328	0.000	0.000	0.000	0.000
29	A	60	LYS	1	0.927	0.968	27.048	10.195	10.195	0.000	0.000	0.000	0.000
30	A	61	PHE	0	0.000	0.006	29.597	0.325	0.325	0.000	0.000	0.000	0.000
31	A	62	GLU	-1	-0.826	-0.929	30.103	-8.941	-8.941	0.000	0.000	0.000	0.000
32	A	63	ARG	1	0.896	0.957	31.515	8.592	8.592	0.000	0.000	0.000	0.000
33	A	64	LEU	0	-0.031	-0.009	26.869	-0.063	-0.063	0.000	0.000	0.000	0.000
34	A	65	GLN	0	0.054	0.049	26.669	-0.221	-0.221	0.000	0.000	0.000	0.000
35	A	66	THR	0	-0.029	-0.017	26.048	0.211	0.211	0.000	0.000	0.000	0.000
36	A	67	VAL	0	0.002	-0.004	22.732	-0.304	-0.304	0.000	0.000	0.000	0.000
37	A	68	THR	0	0.001	-0.007	21.518	-0.292	-0.292	0.000	0.000	0.000	0.000
38	A	69	ASN	0	-0.001	-0.022	20.789	-0.824	-0.824	0.000	0.000	0.000	0.000
39	A	70	TYR	0	-0.010	-0.020	21.123	-0.133	-0.133	0.000	0.000	0.000	0.000
40	A	71	PHE	0	0.014	0.007	16.855	-0.451	-0.451	0.000	0.000	0.000	0.000
41	A	72	ILE	0	0.035	0.027	16.362	-0.822	-0.822	0.000	0.000	0.000	0.000
42	A	73	THR	0	0.034	0.026	17.324	-0.495	-0.495	0.000	0.000	0.000	0.000
43	A	74	SER	0	-0.059	-0.031	14.459	-0.798	-0.798	0.000	0.000	0.000	0.000
44	A	75	LEU	0	0.012	-0.007	11.707	-0.977	-0.977	0.000	0.000	0.000	0.000
45	A	76	ALA	0	0.063	0.032	13.040	-1.113	-1.113	0.000	0.000	0.000	0.000
46	A	77	CYS	0	-0.090	-0.044	14.521	-0.114	-0.114	0.000	0.000	0.000	0.000
47	A	78	ALA	0	0.012	0.014	9.175	-0.735	-0.735	0.000	0.000	0.000	0.000
48	A	79	ASP	-1	-0.804	-0.892	9.551	-26.704	-26.704	0.000	0.000	0.000	0.000
49	A	80	LEU	0	-0.024	-0.012	10.818	-0.750	-0.750	0.000	0.000	0.000	0.000
50	A	81	VAL	0	-0.005	-0.007	9.603	-0.105	-0.105	0.000	0.000	0.000	0.000
51	A	82	MET	0	0.012	0.013	2.901	-1.465	-0.927	0.037	-0.180	-0.394	0.000
52	A	83	GLY	0	-0.008	-0.014	8.125	-1.405	-1.405	0.000	0.000	0.000	0.000
53	A	84	LEU	0	-0.033	-0.024	10.804	0.906	0.906	0.000	0.000	0.000	0.000
54	A	85	ALA	0	-0.020	-0.007	9.832	0.767	0.767	0.000	0.000	0.000	0.000
55	A	86	VAL	0	-0.006	0.021	3.813	-0.542	-0.305	0.000	-0.043	-0.194	0.000
56	A	87	VAL	0	-0.004	-0.011	6.783	-0.728	-0.728	0.000	0.000	0.000	0.000
57	A	88	PRO	0	0.000	0.004	8.273	0.230	0.230	0.000	0.000	0.000	0.000
58	A	89	PHE	0	0.038	0.005	7.892	1.121	1.121	0.000	0.000	0.000	0.000
59	A	90	GLY	0	0.045	0.035	5.476	-0.879	-0.879	0.000	0.000	0.000	0.000
60	A	91	ALA	0	0.001	-0.015	6.090	1.699	1.699	0.000	0.000	0.000	0.000
61	A	92	ALA	0	-0.015	-0.002	9.488	1.745	1.745	0.000	0.000	0.000	0.000
62	A	93	HIS	0	0.010	0.003	5.840	2.581	2.581	0.000	0.000	0.000	0.000
63	A	94	ILE	0	-0.055	-0.023	7.095	1.389	1.389	0.000	0.000	0.000	0.000
64	A	95	LEU	0	-0.043	-0.032	9.662	2.002	2.002	0.000	0.000	0.000	0.000
65	A	96	MET	0	-0.043	-0.017	12.834	1.392	1.392	0.000	0.000	0.000	0.000
66	A	97	LYS	1	0.884	0.955	11.791	18.044	18.044	0.000	0.000	0.000	0.000
67	A	98	MET	0	0.022	0.019	11.004	0.508	0.508	0.000	0.000	0.000	0.000
68	A	99	TRP	0	-0.047	0.005	6.748	-1.260	-1.260	0.000	0.000	0.000	0.000
69	A	100	THR	0	0.037	-0.008	10.469	1.167	1.167	0.000	0.000	0.000	0.000
70	A	101	PHE	0	-0.030	-0.018	10.516	1.072	1.072	0.000	0.000	0.000	0.000
71	A	102	GLY	0	0.100	0.071	13.480	0.407	0.407	0.000	0.000	0.000	0.000
72	A	103	ASN	0	0.063	-0.008	11.278	-2.381	-2.381	0.000	0.000	0.000	0.000
73	A	104	PHE	0	-0.012	0.016	10.856	-1.497	-1.497	0.000	0.000	0.000	0.000
74	A	105	TRP	0	0.029	0.008	9.489	-1.340	-1.340	0.000	0.000	0.000	0.000
75	A	191	CYS	0	-0.016	0.027	6.115	-4.324	-4.324	0.000	0.000	0.000	0.000
76	A	107	GLU	-1	-0.813	-0.923	6.164	-27.119	-27.119	0.000	0.000	0.000	0.000
77	A	108	PHE	0	-0.055	-0.044	7.450	-2.363	-2.363	0.000	0.000	0.000	0.000
78	A	109	TRP	0	-0.039	-0.027	2.281	-7.160	-6.703	3.317	-0.908	-2.866	-0.010
79	A	110	THR	0	0.026	0.000	2.319	-8.744	-8.396	1.546	-0.391	-1.503	-0.001
80	A	111	SER	0	-0.012	-0.002	3.961	-3.668	-3.524	0.000	0.033	-0.176	0.000
81	A	112	ILE	0	-0.032	-0.004	6.842	1.292	1.292	0.000	0.000	0.000	0.000
82	A	113	ASP	-1	-0.681	-0.820	1.768	-141.957	-145.979	26.200	-12.110	-10.068	-0.139
83	A	114	VAL	0	-0.022	-0.026	2.267	-5.974	-3.247	6.782	-2.795	-6.716	0.009
84	A	115	LEU	0	-0.034	-0.005	2.924	1.720	2.424	0.218	0.464	-1.387	-0.008
85	A	116	CYS	0	-0.042	-0.017	5.630	4.750	4.750	0.000	0.000	0.000	0.000
86	A	117	VAL	0	0.000	0.007	2.109	3.507	3.703	5.799	-1.663	-4.332	0.002
87	A	118	THR	0	0.046	0.010	2.790	0.637	2.430	0.333	-0.684	-1.442	-0.009
88	A	119	ALA	0	0.016	0.009	4.136	3.468	3.550	0.001	-0.022	-0.061	0.000
89	A	120	SER	0	-0.021	0.015	6.948	3.267	3.267	0.000	0.000	0.000	0.000
90	A	121	ILE	0	-0.019	-0.004	6.001	2.395	2.395	0.000	0.000	0.000	0.000
91	A	122	TRP	0	0.009	-0.005	7.165	3.085	3.085	0.000	0.000	0.000	0.000
92	A	123	THR	0	-0.053	-0.039	9.976	1.916	1.916	0.000	0.000	0.000	0.000
93	A	124	LEU	0	-0.020	-0.010	11.018	1.538	1.538	0.000	0.000	0.000	0.000
94	A	125	CYS	0	-0.035	-0.003	12.367	1.328	1.328	0.000	0.000	0.000	0.000
95	A	126	VAL	0	0.031	0.012	14.062	1.055	1.055	0.000	0.000	0.000	0.000
96	A	127	ILE	0	-0.011	-0.003	15.928	0.974	0.974	0.000	0.000	0.000	0.000
97	A	128	ALA	0	0.005	-0.008	17.120	0.741	0.741	0.000	0.000	0.000	0.000
98	A	129	VAL	0	0.036	0.012	18.420	0.720	0.720	0.000	0.000	0.000	0.000
99	A	130	ASP	-1	-0.805	-0.909	20.038	-10.647	-10.647	0.000	0.000	0.000	0.000
100	A	131	ARG	1	0.783	0.907	21.673	11.493	11.493	0.000	0.000	0.000	0.000
101	A	132	TYR	0	0.029	0.010	22.935	0.461	0.461	0.000	0.000	0.000	0.000
102	A	133	PHE	0	0.011	-0.002	22.977	0.402	0.402	0.000	0.000	0.000	0.000
103	A	134	ALA	0	-0.021	0.011	26.104	0.336	0.336	0.000	0.000	0.000	0.000
104	A	135	ILE	0	-0.027	0.006	27.560	0.344	0.344	0.000	0.000	0.000	0.000
105	A	136	THR	0	-0.064	-0.032	28.459	0.284	0.284	0.000	0.000	0.000	0.000
106	A	137	SER	0	-0.030	-0.007	30.916	0.264	0.264	0.000	0.000	0.000	0.000
107	A	138	PRO	0	-0.010	-0.025	32.587	0.026	0.026	0.000	0.000	0.000	0.000
108	A	139	PHE	0	-0.003	0.007	33.237	0.150	0.150	0.000	0.000	0.000	0.000
109	A	140	LYS	1	0.946	0.988	32.012	7.859	7.859	0.000	0.000	0.000	0.000
110	A	141	TYR	0	-0.058	-0.039	29.272	-0.114	-0.114	0.000	0.000	0.000	0.000
111	A	142	GLN	0	-0.002	0.000	29.424	-0.109	-0.109	0.000	0.000	0.000	0.000
112	A	143	SER	0	-0.056	-0.043	24.861	0.084	0.084	0.000	0.000	0.000	0.000
113	A	144	LEU	0	0.071	0.033	26.823	0.237	0.237	0.000	0.000	0.000	0.000
114	A	145	LEU	0	-0.047	0.001	21.874	0.118	0.118	0.000	0.000	0.000	0.000
115	A	146	THR	0	0.058	0.021	26.359	0.019	0.019	0.000	0.000	0.000	0.000
116	A	147	LYS	1	0.992	0.980	25.878	9.256	9.256	0.000	0.000	0.000	0.000
117	A	148	ASN	0	0.002	-0.015	25.020	-0.596	-0.596	0.000	0.000	0.000	0.000
118	A	149	LYS	1	0.995	1.006	23.658	10.469	10.469	0.000	0.000	0.000	0.000
119	A	150	ALA	0	0.042	0.018	21.789	-0.353	-0.353	0.000	0.000	0.000	0.000
120	A	151	ARG	1	0.969	0.996	20.337	10.287	10.287	0.000	0.000	0.000	0.000
121	A	152	VAL	0	0.008	0.012	19.879	-0.460	-0.460	0.000	0.000	0.000	0.000
122	A	153	ILE	0	0.007	0.008	16.980	-0.358	-0.358	0.000	0.000	0.000	0.000
123	A	154	ILE	0	0.010	0.012	15.280	-0.590	-0.590	0.000	0.000	0.000	0.000
124	A	155	LEU	0	0.025	0.011	14.840	-0.840	-0.840	0.000	0.000	0.000	0.000
125	A	156	MET	0	-0.021	-0.009	15.388	-0.397	-0.397	0.000	0.000	0.000	0.000
126	A	157	VAL	0	0.021	0.026	10.677	-0.527	-0.527	0.000	0.000	0.000	0.000
127	A	158	TRP	0	0.034	0.005	10.810	-1.400	-1.400	0.000	0.000	0.000	0.000
128	A	159	ILE	0	-0.005	0.008	11.432	-0.887	-0.887	0.000	0.000	0.000	0.000
129	A	160	VAL	0	0.010	-0.003	10.415	-0.512	-0.512	0.000	0.000	0.000	0.000
130	A	161	SER	0	0.030	0.010	7.322	-1.273	-1.273	0.000	0.000	0.000	0.000
131	A	162	GLY	0	0.033	0.041	7.684	-2.022	-2.022	0.000	0.000	0.000	0.000
132	A	163	LEU	0	-0.023	-0.012	9.957	-0.875	-0.875	0.000	0.000	0.000	0.000
133	A	164	THR	0	-0.050	-0.037	7.295	-0.790	-0.790	0.000	0.000	0.000	0.000
134	A	165	SER	0	0.001	-0.023	5.632	-2.287	-2.287	0.000	0.000	0.000	0.000
135	A	166	PHE	0	-0.010	-0.020	6.852	-1.485	-1.485	0.000	0.000	0.000	0.000
136	A	167	LEU	0	-0.033	0.013	10.297	0.100	0.100	0.000	0.000	0.000	0.000
137	A	168	PRO	0	0.008	0.001	7.585	0.618	0.618	0.000	0.000	0.000	0.000
138	A	169	ILE	0	-0.001	0.006	5.689	0.489	0.489	0.000	0.000	0.000	0.000
139	A	170	GLN	0	0.027	-0.014	9.594	1.879	1.879	0.000	0.000	0.000	0.000
140	A	171	MET	0	-0.051	-0.018	12.774	1.561	1.561	0.000	0.000	0.000	0.000
141	A	172	HIS	1	0.818	0.910	12.191	20.932	20.932	0.000	0.000	0.000	0.000
142	A	173	TRP	0	0.054	0.030	10.686	0.036	0.036	0.000	0.000	0.000	0.000
143	A	174	TYR	0	-0.008	-0.001	6.250	1.189	1.189	0.000	0.000	0.000	0.000
144	A	175	ARG	1	0.909	0.985	7.820	19.829	19.829	0.000	0.000	0.000	0.000
145	A	176	ALA	0	-0.001	0.014	10.170	1.130	1.130	0.000	0.000	0.000	0.000
146	A	177	THR	0	0.024	-0.008	11.288	0.099	0.099	0.000	0.000	0.000	0.000
147	A	178	HIS	0	0.030	0.025	11.924	1.167	1.167	0.000	0.000	0.000	0.000
148	A	179	GLN	0	0.036	-0.006	16.176	-0.438	-0.438	0.000	0.000	0.000	0.000
149	A	180	GLU	-1	-0.948	-0.980	14.224	-18.314	-18.314	0.000	0.000	0.000	0.000
150	A	181	ALA	0	-0.007	0.006	12.655	-0.793	-0.793	0.000	0.000	0.000	0.000
151	A	182	ILE	0	-0.011	-0.019	13.402	-0.689	-0.689	0.000	0.000	0.000	0.000
152	A	183	ASN	0	-0.009	-0.002	15.912	0.651	0.651	0.000	0.000	0.000	0.000
153	A	190	CYS	0	-0.093	-0.010	10.148	-1.597	-1.597	0.000	0.000	0.000	0.000
154	A	185	TYR	0	-0.017	-0.009	9.480	-0.150	-0.150	0.000	0.000	0.000	0.000
155	A	186	ALA	0	-0.038	-0.022	12.945	-0.098	-0.098	0.000	0.000	0.000	0.000
156	A	187	GLU	-1	-0.858	-0.909	14.382	-15.509	-15.509	0.000	0.000	0.000	0.000
157	A	188	GLU	-1	-0.894	-0.958	13.373	-17.654	-17.654	0.000	0.000	0.000	0.000
158	A	189	THR	0	-0.081	-0.046	13.087	-1.028	-1.028	0.000	0.000	0.000	0.000
159	A	192	ASP	-1	-0.906	-0.968	5.151	-34.636	-34.572	-0.001	0.000	-0.063	0.000
160	A	193	PHE	0	-0.045	-0.029	2.123	-2.017	0.018	1.647	-0.863	-2.819	0.001
161	A	194	PHE	0	0.053	0.029	5.138	1.367	1.422	-0.001	-0.002	-0.053	0.000
162	A	195	THR	0	-0.006	-0.016	4.357	-0.396	-0.243	0.000	-0.018	-0.134	0.000
163	A	196	ASN	0	-0.038	-0.012	6.702	0.809	0.809	0.000	0.000	0.000	0.000
164	A	197	GLN	0	0.088	0.021	6.560	-1.264	-1.264	0.000	0.000	0.000	0.000
165	A	198	ALA	0	0.020	0.006	7.180	-0.587	-0.587	0.000	0.000	0.000	0.000
166	A	199	TYR	0	0.041	0.019	2.359	-1.911	-1.000	0.744	-0.325	-1.329	-0.003
167	A	200	ALA	0	0.036	0.027	2.552	-1.902	-1.378	0.375	-0.271	-0.628	-0.001
168	A	201	ILE	0	-0.005	-0.004	3.641	-1.524	-1.088	0.012	-0.089	-0.358	-0.001
169	A	202	ALA	0	0.000	-0.008	6.420	-0.140	-0.140	0.000	0.000	0.000	0.000
170	A	203	SER	0	0.003	0.006	2.768	-3.560	-1.347	0.718	-1.032	-1.900	-0.007
171	A	204	SER	0	0.065	0.067	2.780	-3.531	-1.983	0.090	-0.585	-1.052	-0.003
172	A	205	ILE	0	-0.016	-0.006	4.268	0.554	0.704	0.000	-0.013	-0.137	0.000
173	A	206	VAL	0	0.000	0.006	6.461	0.765	0.765	0.000	0.000	0.000	0.000
174	A	207	SER	0	-0.032	-0.058	2.389	-1.774	-0.541	2.596	-1.592	-2.236	-0.005
175	A	208	PHE	0	0.011	-0.010	4.103	-0.147	0.228	-0.001	-0.068	-0.306	0.000
176	A	209	TYR	0	-0.001	-0.007	6.127	1.794	1.794	0.000	0.000	0.000	0.000
177	A	210	VAL	0	0.002	0.001	8.917	1.253	1.253	0.000	0.000	0.000	0.000
178	A	211	PRO	0	-0.008	0.006	8.025	1.252	1.252	0.000	0.000	0.000	0.000
179	A	212	LEU	0	0.048	0.015	10.139	0.907	0.907	0.000	0.000	0.000	0.000
180	A	213	VAL	0	0.003	0.008	11.847	1.003	1.003	0.000	0.000	0.000	0.000
181	A	214	ILE	0	0.003	0.001	14.103	0.861	0.861	0.000	0.000	0.000	0.000
182	A	215	MET	0	-0.002	0.008	12.591	0.756	0.756	0.000	0.000	0.000	0.000
183	A	216	VAL	0	-0.005	0.000	15.735	0.722	0.722	0.000	0.000	0.000	0.000
184	A	217	PHE	0	-0.017	0.004	17.970	0.790	0.790	0.000	0.000	0.000	0.000
185	A	218	VAL	0	0.006	-0.005	19.390	0.555	0.555	0.000	0.000	0.000	0.000
186	A	219	TYR	0	0.019	-0.008	19.367	0.568	0.568	0.000	0.000	0.000	0.000
187	A	220	SER	0	-0.037	-0.022	21.366	0.529	0.529	0.000	0.000	0.000	0.000
188	A	221	ARG	1	0.974	0.977	23.702	10.001	10.001	0.000	0.000	0.000	0.000
189	A	222	VAL	0	-0.011	0.013	23.100	0.414	0.414	0.000	0.000	0.000	0.000
190	A	223	PHE	0	-0.020	-0.017	23.604	0.245	0.245	0.000	0.000	0.000	0.000
191	A	224	GLN	0	-0.017	-0.021	27.296	0.278	0.278	0.000	0.000	0.000	0.000
192	A	225	GLU	-1	-0.838	-0.902	28.864	-8.355	-8.355	0.000	0.000	0.000	0.000
193	A	226	ALA	0	0.020	0.008	29.835	0.269	0.269	0.000	0.000	0.000	0.000
194	A	227	LYN	0	-0.029	-0.002	31.564	0.174	0.174	0.000	0.000	0.000	0.000
195	A	228	ARG	1	0.842	0.896	33.431	8.346	8.346	0.000	0.000	0.000	0.000
196	A	229	GLN	0	-0.036	-0.019	33.045	0.218	0.218	0.000	0.000	0.000	0.000
197	A	230	LEU	0	0.008	0.029	35.729	0.060	0.060	0.000	0.000	0.000	0.000
198	A	1002	ASN	0	0.013	0.006	37.842	0.203	0.203	0.000	0.000	0.000	0.000
199	A	1003	ILE	0	0.073	0.006	41.296	-0.090	-0.090	0.000	0.000	0.000	0.000
200	A	1004	PHE	0	0.035	0.032	42.406	-0.035	-0.035	0.000	0.000	0.000	0.000
201	A	1005	GLU	-1	-0.803	-0.914	36.518	-7.998	-7.998	0.000	0.000	0.000	0.000
202	A	1006	MET	0	-0.053	0.007	40.443	0.003	0.003	0.000	0.000	0.000	0.000
203	A	1007	LEU	0	0.035	0.016	42.210	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	1008	ARG	1	0.956	0.993	40.246	7.376	7.376	0.000	0.000	0.000	0.000
205	A	1009	ILE	0	-0.102	-0.058	37.769	-0.065	-0.065	0.000	0.000	0.000	0.000
206	A	1010	ASP	-1	-0.898	-0.940	41.162	-6.797	-6.797	0.000	0.000	0.000	0.000
207	A	1011	GLU	-1	-0.797	-0.844	44.129	-6.045	-6.045	0.000	0.000	0.000	0.000
208	A	1012	GLY	0	-0.072	-0.023	43.300	0.036	0.036	0.000	0.000	0.000	0.000
209	A	1013	LEU	0	-0.011	-0.026	43.066	0.035	0.035	0.000	0.000	0.000	0.000
210	A	1014	ARG	1	0.875	0.945	44.516	6.487	6.487	0.000	0.000	0.000	0.000
211	A	1015	LEU	0	0.026	0.015	44.219	0.053	0.053	0.000	0.000	0.000	0.000
212	A	1016	LYS	1	0.958	0.995	48.502	6.362	6.362	0.000	0.000	0.000	0.000
213	A	1017	ILE	0	0.035	0.014	51.194	-0.041	-0.041	0.000	0.000	0.000	0.000
214	A	1018	TYR	0	-0.062	-0.025	50.613	-0.052	-0.052	0.000	0.000	0.000	0.000
215	A	1019	LYS	1	0.967	0.981	53.589	5.416	5.416	0.000	0.000	0.000	0.000
216	A	1020	ASP	-1	-0.760	-0.871	53.179	-5.633	-5.633	0.000	0.000	0.000	0.000
217	A	1021	THR	0	-0.044	-0.050	52.054	0.039	0.039	0.000	0.000	0.000	0.000
218	A	1022	GLU	-1	-0.973	-0.972	54.783	-5.341	-5.341	0.000	0.000	0.000	0.000
219	A	1023	GLY	0	-0.021	-0.011	57.629	0.088	0.088	0.000	0.000	0.000	0.000
220	A	1024	TYR	0	-0.071	-0.023	58.787	0.075	0.075	0.000	0.000	0.000	0.000
221	A	1025	TYR	0	-0.016	-0.012	57.464	-0.138	-0.138	0.000	0.000	0.000	0.000
222	A	1026	THR	0	-0.015	-0.001	53.155	0.053	0.053	0.000	0.000	0.000	0.000
223	A	1027	ILE	0	-0.020	-0.018	51.654	-0.048	-0.048	0.000	0.000	0.000	0.000
224	A	1028	GLY	0	0.063	0.034	48.787	0.008	0.008	0.000	0.000	0.000	0.000
225	A	1029	ILE	0	-0.050	-0.040	44.180	-0.130	-0.130	0.000	0.000	0.000	0.000
226	A	1030	GLY	0	0.035	0.005	48.007	0.056	0.056	0.000	0.000	0.000	0.000
227	A	1031	HIS	0	-0.019	-0.004	50.928	0.121	0.121	0.000	0.000	0.000	0.000
228	A	1032	LEU	0	-0.012	-0.021	53.600	0.036	0.036	0.000	0.000	0.000	0.000
229	A	1033	LEU	0	0.019	0.018	56.477	0.029	0.029	0.000	0.000	0.000	0.000
230	A	1034	THR	0	0.027	0.002	59.301	0.118	0.118	0.000	0.000	0.000	0.000
231	A	1035	LYS	1	0.953	0.978	61.659	4.850	4.850	0.000	0.000	0.000	0.000
232	A	1036	SER	0	-0.019	0.002	63.807	0.040	0.040	0.000	0.000	0.000	0.000
233	A	1037	PRO	0	0.077	0.020	64.320	-0.077	-0.077	0.000	0.000	0.000	0.000
234	A	1038	SER	0	-0.016	0.002	65.010	-0.050	-0.050	0.000	0.000	0.000	0.000
235	A	1039	LEU	0	0.061	0.019	59.082	-0.026	-0.026	0.000	0.000	0.000	0.000
236	A	1040	ASN	0	0.029	-0.005	62.455	-0.119	-0.119	0.000	0.000	0.000	0.000
237	A	1041	ALA	0	0.002	0.008	64.736	0.007	0.007	0.000	0.000	0.000	0.000
238	A	1042	ALA	0	0.016	0.015	59.921	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	1043	LYS	1	0.941	0.954	59.162	5.173	5.173	0.000	0.000	0.000	0.000
240	A	1044	SER	0	-0.008	0.012	61.182	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	1045	GLU	-1	-0.913	-0.970	61.867	-4.803	-4.803	0.000	0.000	0.000	0.000
242	A	1046	LEU	0	-0.031	-0.003	55.097	-0.051	-0.051	0.000	0.000	0.000	0.000
243	A	1047	ASP	-1	-0.810	-0.881	58.860	-5.213	-5.213	0.000	0.000	0.000	0.000
244	A	1048	LYS	1	0.927	0.961	60.575	4.711	4.711	0.000	0.000	0.000	0.000
245	A	1049	ALA	0	-0.036	0.000	57.913	0.015	0.015	0.000	0.000	0.000	0.000
246	A	1050	ILE	0	-0.065	-0.032	53.923	-0.029	-0.029	0.000	0.000	0.000	0.000
247	A	1051	GLY	0	0.026	0.028	57.190	0.001	0.001	0.000	0.000	0.000	0.000
248	A	1052	ARG	1	0.823	0.896	52.927	5.677	5.677	0.000	0.000	0.000	0.000
249	A	1053	ASN	0	0.032	0.022	59.089	0.014	0.014	0.000	0.000	0.000	0.000
250	A	1054	THR	0	-0.064	-0.057	55.512	-0.079	-0.079	0.000	0.000	0.000	0.000
251	A	1055	ASN	0	-0.033	-0.022	56.096	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	1056	GLY	0	-0.035	-0.022	55.934	-0.040	-0.040	0.000	0.000	0.000	0.000
253	A	1057	VAL	0	-0.039	-0.011	50.517	-0.128	-0.128	0.000	0.000	0.000	0.000
254	A	1058	ILE	0	0.005	0.005	49.342	0.075	0.075	0.000	0.000	0.000	0.000
255	A	1059	THR	0	0.000	-0.021	46.313	-0.157	-0.157	0.000	0.000	0.000	0.000
256	A	1060	LYS	1	0.972	0.961	38.852	7.521	7.521	0.000	0.000	0.000	0.000
257	A	1061	ASP	-1	-0.899	-0.938	44.938	-6.633	-6.633	0.000	0.000	0.000	0.000
258	A	1062	GLU	-1	-0.774	-0.887	46.575	-5.841	-5.841	0.000	0.000	0.000	0.000
259	A	1063	ALA	0	-0.012	0.001	46.659	0.079	0.079	0.000	0.000	0.000	0.000
260	A	1064	GLU	-1	-0.951	-0.995	42.576	-6.883	-6.883	0.000	0.000	0.000	0.000
261	A	1065	LYS	1	0.950	0.978	46.803	6.055	6.055	0.000	0.000	0.000	0.000
262	A	1066	LEU	0	0.031	0.025	49.823	0.069	0.069	0.000	0.000	0.000	0.000
263	A	1067	PHE	0	0.000	0.018	44.517	0.024	0.024	0.000	0.000	0.000	0.000
264	A	1068	ASN	0	0.005	-0.016	46.255	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	1069	GLN	0	-0.007	0.005	49.656	0.091	0.091	0.000	0.000	0.000	0.000
266	A	1070	ASP	-1	-0.855	-0.924	51.852	-5.613	-5.613	0.000	0.000	0.000	0.000
267	A	1071	VAL	0	-0.014	-0.010	48.280	0.062	0.062	0.000	0.000	0.000	0.000
268	A	1072	ASP	-1	-0.876	-0.928	51.233	-5.729	-5.729	0.000	0.000	0.000	0.000
269	A	1073	ALA	0	-0.033	-0.019	53.493	0.108	0.108	0.000	0.000	0.000	0.000
270	A	1074	ALA	0	0.054	0.031	53.584	0.095	0.095	0.000	0.000	0.000	0.000
271	A	1075	VAL	0	-0.048	-0.034	51.654	0.035	0.035	0.000	0.000	0.000	0.000
272	A	1076	ARG	1	0.947	0.957	54.887	5.059	5.059	0.000	0.000	0.000	0.000
273	A	1077	GLY	0	-0.006	-0.002	58.205	0.098	0.098	0.000	0.000	0.000	0.000
274	A	1078	ILE	0	-0.037	-0.020	54.677	0.083	0.083	0.000	0.000	0.000	0.000
275	A	1079	LEU	0	-0.018	-0.006	56.563	0.058	0.058	0.000	0.000	0.000	0.000
276	A	1080	ARG	1	0.923	0.971	60.053	4.696	4.696	0.000	0.000	0.000	0.000
277	A	1081	ASN	0	0.017	0.008	62.080	0.086	0.086	0.000	0.000	0.000	0.000
278	A	1082	ALA	0	0.030	0.003	63.106	-0.038	-0.038	0.000	0.000	0.000	0.000
279	A	1083	LYS	1	0.929	0.950	64.348	4.523	4.523	0.000	0.000	0.000	0.000
280	A	1084	LEU	0	-0.019	0.008	58.734	-0.039	-0.039	0.000	0.000	0.000	0.000
281	A	1085	LYS	1	1.030	1.018	59.180	4.679	4.679	0.000	0.000	0.000	0.000
282	A	1086	PRO	0	-0.020	-0.007	58.921	-0.055	-0.055	0.000	0.000	0.000	0.000
283	A	1087	VAL	0	-0.005	-0.002	55.964	-0.051	-0.051	0.000	0.000	0.000	0.000
284	A	1088	TYR	0	-0.014	-0.010	51.447	-0.119	-0.119	0.000	0.000	0.000	0.000
285	A	1089	ASP	-1	-0.915	-0.961	53.855	-5.306	-5.306	0.000	0.000	0.000	0.000
286	A	1090	SER	0	-0.076	-0.032	54.605	-0.033	-0.033	0.000	0.000	0.000	0.000
287	A	1091	LEU	0	-0.078	-0.019	50.587	-0.086	-0.086	0.000	0.000	0.000	0.000
288	A	1092	ASP	-1	-0.786	-0.886	45.793	-6.373	-6.373	0.000	0.000	0.000	0.000
289	A	1093	ALA	0	-0.006	-0.036	44.319	0.015	0.015	0.000	0.000	0.000	0.000
290	A	1094	VAL	0	0.008	0.021	42.220	0.012	0.012	0.000	0.000	0.000	0.000
291	A	1095	ARG	1	0.873	0.914	44.661	6.388	6.388	0.000	0.000	0.000	0.000
292	A	1096	ARG	1	0.918	0.977	47.874	5.922	5.922	0.000	0.000	0.000	0.000
293	A	1097	ALA	0	0.017	0.010	45.413	0.084	0.084	0.000	0.000	0.000	0.000
294	A	1098	ALA	0	-0.018	-0.010	47.067	0.011	0.011	0.000	0.000	0.000	0.000
295	A	1099	LEU	0	-0.021	-0.013	48.294	0.064	0.064	0.000	0.000	0.000	0.000
296	A	1100	ILE	0	-0.001	0.006	49.346	0.085	0.085	0.000	0.000	0.000	0.000
297	A	1101	ASN	0	-0.021	-0.022	46.317	0.141	0.141	0.000	0.000	0.000	0.000
298	A	1102	MET	0	0.014	0.009	49.911	0.018	0.018	0.000	0.000	0.000	0.000
299	A	1103	VAL	0	-0.016	-0.006	53.094	0.063	0.063	0.000	0.000	0.000	0.000
300	A	1104	PHE	0	-0.002	-0.005	50.408	0.073	0.073	0.000	0.000	0.000	0.000
301	A	1105	GLN	0	0.034	0.045	51.641	0.012	0.012	0.000	0.000	0.000	0.000
302	A	1106	MET	0	-0.061	-0.040	54.127	0.085	0.085	0.000	0.000	0.000	0.000
303	A	1107	GLY	0	0.031	0.033	57.419	0.115	0.115	0.000	0.000	0.000	0.000
304	A	1108	GLU	-1	-0.870	-0.958	59.410	-5.157	-5.157	0.000	0.000	0.000	0.000
305	A	1109	THR	0	-0.045	-0.033	60.720	0.013	0.013	0.000	0.000	0.000	0.000
306	A	1110	GLY	0	0.045	0.024	61.353	0.027	0.027	0.000	0.000	0.000	0.000
307	A	1111	VAL	0	0.018	0.023	56.274	0.004	0.004	0.000	0.000	0.000	0.000
308	A	1112	ALA	0	-0.015	-0.008	59.405	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	1113	GLY	0	-0.001	0.006	62.260	0.079	0.079	0.000	0.000	0.000	0.000
310	A	1114	PHE	0	-0.022	0.001	58.369	0.045	0.045	0.000	0.000	0.000	0.000
311	A	1115	THR	0	0.025	-0.012	60.594	-0.032	-0.032	0.000	0.000	0.000	0.000
312	A	1116	ASN	0	-0.003	-0.008	61.554	0.026	0.026	0.000	0.000	0.000	0.000
313	A	1117	SER	0	0.057	0.017	56.572	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	1118	LEU	0	0.027	0.015	57.459	-0.074	-0.074	0.000	0.000	0.000	0.000
315	A	1119	ARG	1	0.894	0.962	59.338	4.705	4.705	0.000	0.000	0.000	0.000
316	A	1120	MET	0	-0.020	-0.008	57.199	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	1121	LEU	0	-0.003	0.003	52.710	-0.069	-0.069	0.000	0.000	0.000	0.000
318	A	1122	GLN	0	0.009	0.022	55.279	-0.062	-0.062	0.000	0.000	0.000	0.000
319	A	1123	GLN	0	-0.054	-0.032	57.931	-0.021	-0.021	0.000	0.000	0.000	0.000
320	A	1124	LYS	1	0.974	0.989	53.145	5.560	5.560	0.000	0.000	0.000	0.000
321	A	1125	ARG	1	0.962	1.004	52.986	5.162	5.162	0.000	0.000	0.000	0.000
322	A	1126	TRP	0	0.041	0.001	49.402	0.069	0.069	0.000	0.000	0.000	0.000
323	A	1127	ASP	-1	-0.850	-0.932	48.774	-6.284	-6.284	0.000	0.000	0.000	0.000
324	A	1128	GLU	-1	-0.942	-0.976	51.369	-5.524	-5.524	0.000	0.000	0.000	0.000
325	A	1129	ALA	0	-0.025	-0.031	53.648	0.071	0.071	0.000	0.000	0.000	0.000
326	A	1130	ALA	0	0.000	-0.005	50.267	0.022	0.022	0.000	0.000	0.000	0.000
327	A	1131	VAL	0	0.019	0.021	52.237	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	1132	ASN	0	-0.015	-0.034	54.539	0.034	0.034	0.000	0.000	0.000	0.000
329	A	1133	LEU	0	-0.001	0.008	52.449	0.064	0.064	0.000	0.000	0.000	0.000
330	A	1134	ALA	0	0.013	0.028	52.784	-0.024	-0.024	0.000	0.000	0.000	0.000
331	A	1135	LYS	1	0.894	0.976	54.218	5.236	5.236	0.000	0.000	0.000	0.000
332	A	1136	SER	0	-0.014	-0.035	55.757	0.091	0.091	0.000	0.000	0.000	0.000
333	A	1137	ARG	1	0.992	0.989	57.166	4.918	4.918	0.000	0.000	0.000	0.000
334	A	1138	TRP	0	0.029	-0.013	50.845	-0.030	-0.030	0.000	0.000	0.000	0.000
335	A	1139	TYR	0	0.015	0.015	49.323	-0.125	-0.125	0.000	0.000	0.000	0.000
336	A	1140	ASN	0	-0.052	-0.035	52.745	-0.123	-0.123	0.000	0.000	0.000	0.000
337	A	1141	GLN	0	0.001	0.021	54.620	-0.008	-0.008	0.000	0.000	0.000	0.000
338	A	1142	THR	0	0.003	-0.003	50.256	-0.065	-0.065	0.000	0.000	0.000	0.000
339	A	1143	PRO	0	0.101	0.066	48.628	-0.052	-0.052	0.000	0.000	0.000	0.000
340	A	1144	ASN	0	-0.046	-0.048	43.256	-0.055	-0.055	0.000	0.000	0.000	0.000
341	A	1145	ARG	1	0.834	0.889	44.919	6.120	6.120	0.000	0.000	0.000	0.000
342	A	1146	ALA	0	0.061	0.056	46.795	-0.049	-0.049	0.000	0.000	0.000	0.000
343	A	1147	LYS	1	0.961	0.989	41.607	7.137	7.137	0.000	0.000	0.000	0.000
344	A	1148	ARG	1	0.861	0.950	40.927	7.050	7.050	0.000	0.000	0.000	0.000
345	A	1149	VAL	0	0.055	0.037	44.039	-0.060	-0.060	0.000	0.000	0.000	0.000
346	A	1150	ILE	0	0.015	0.000	46.875	0.032	0.032	0.000	0.000	0.000	0.000
347	A	1151	THR	0	-0.051	-0.047	41.721	0.001	0.001	0.000	0.000	0.000	0.000
348	A	1152	THR	0	-0.011	-0.005	43.503	-0.076	-0.076	0.000	0.000	0.000	0.000
349	A	1153	PHE	0	0.023	0.007	44.804	0.015	0.015	0.000	0.000	0.000	0.000
350	A	1154	ARG	1	0.907	0.972	43.734	6.660	6.660	0.000	0.000	0.000	0.000
351	A	1155	THR	0	-0.021	-0.009	41.569	0.068	0.068	0.000	0.000	0.000	0.000
352	A	1156	GLY	0	0.046	0.018	44.221	0.031	0.031	0.000	0.000	0.000	0.000
353	A	1157	THR	0	-0.030	-0.007	38.749	-0.103	-0.103	0.000	0.000	0.000	0.000
354	A	1158	TRP	0	0.057	0.012	37.198	0.095	0.095	0.000	0.000	0.000	0.000
355	A	1159	ASP	-1	-0.839	-0.948	36.325	-8.242	-8.242	0.000	0.000	0.000	0.000
356	A	1160	ALA	0	-0.035	-0.004	36.837	-0.124	-0.124	0.000	0.000	0.000	0.000
357	A	1161	TYR	0	-0.048	-0.084	37.963	0.008	0.008	0.000	0.000	0.000	0.000
358	A	263	LYS	1	0.898	0.962	32.371	8.572	8.572	0.000	0.000	0.000	0.000
359	A	264	PHE	0	-0.038	-0.025	27.715	-0.017	-0.017	0.000	0.000	0.000	0.000
360	A	265	CYS	0	-0.052	-0.014	32.128	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	266	LEU	0	0.080	0.049	34.422	0.060	0.060	0.000	0.000	0.000	0.000
362	A	267	LYS	1	0.938	0.965	31.699	8.824	8.824	0.000	0.000	0.000	0.000
363	A	268	GLU	-1	-0.848	-0.942	30.337	-8.900	-8.900	0.000	0.000	0.000	0.000
364	A	269	HIS	0	0.024	0.004	29.206	-0.407	-0.407	0.000	0.000	0.000	0.000
365	A	270	LYS	1	0.847	0.934	29.121	8.621	8.621	0.000	0.000	0.000	0.000
366	A	271	ALA	0	-0.033	-0.021	27.100	-0.400	-0.400	0.000	0.000	0.000	0.000
367	A	272	LEU	0	0.056	0.029	24.845	-0.468	-0.468	0.000	0.000	0.000	0.000
368	A	273	LYS	1	0.956	0.991	23.911	10.118	10.118	0.000	0.000	0.000	0.000
369	A	274	THR	0	-0.016	-0.005	22.295	-0.283	-0.283	0.000	0.000	0.000	0.000
370	A	275	LEU	0	0.041	0.026	19.822	-0.523	-0.523	0.000	0.000	0.000	0.000
371	A	276	GLY	0	0.044	0.018	19.349	-0.501	-0.501	0.000	0.000	0.000	0.000
372	A	277	ILE	0	-0.073	-0.038	19.355	-0.287	-0.287	0.000	0.000	0.000	0.000
373	A	278	ILE	0	0.009	0.022	16.011	-0.443	-0.443	0.000	0.000	0.000	0.000
374	A	279	MET	0	-0.019	-0.003	14.776	-0.784	-0.784	0.000	0.000	0.000	0.000
375	A	280	GLY	0	0.011	0.013	14.502	-0.705	-0.705	0.000	0.000	0.000	0.000
376	A	281	THR	0	-0.012	-0.011	13.439	-0.131	-0.131	0.000	0.000	0.000	0.000
377	A	282	PHE	0	0.047	0.025	6.924	-0.646	-0.646	0.000	0.000	0.000	0.000
378	A	283	THR	0	-0.026	-0.021	9.914	-1.384	-1.384	0.000	0.000	0.000	0.000
379	A	284	LEU	0	-0.042	-0.030	11.390	-0.714	-0.714	0.000	0.000	0.000	0.000
380	A	285	CYS	0	-0.079	-0.022	9.350	-0.036	-0.036	0.000	0.000	0.000	0.000
381	A	286	TRP	0	0.048	0.033	2.549	-5.410	-2.655	1.259	-1.157	-2.857	0.002
382	A	287	LEU	0	-0.013	-0.003	7.587	-0.848	-0.848	0.000	0.000	0.000	0.000
383	A	288	PRO	0	0.005	-0.002	9.570	0.148	0.148	0.000	0.000	0.000	0.000
384	A	289	PHE	0	0.052	0.026	2.686	-3.194	0.136	1.124	-1.025	-3.428	-0.006
385	A	290	PHE	0	0.046	0.012	2.779	-5.202	-1.910	2.109	-1.157	-4.243	0.011
386	A	291	ILE	0	-0.015	0.002	5.782	0.996	0.996	0.000	0.000	0.000	0.000
387	A	292	VAL	0	-0.003	-0.007	8.904	0.760	0.760	0.000	0.000	0.000	0.000
388	A	293	ASN	0	0.019	0.007	2.342	-2.741	-2.727	3.087	-1.016	-2.086	0.006
389	A	294	ILE	0	-0.027	-0.014	5.212	0.790	0.790	0.000	0.000	0.000	0.000
390	A	295	VAL	0	-0.032	-0.033	7.480	1.209	1.209	0.000	0.000	0.000	0.000
391	A	296	HIS	0	-0.017	0.000	8.093	0.043	0.043	0.000	0.000	0.000	0.000
392	A	297	VAL	0	-0.016	-0.003	6.338	0.666	0.666	0.000	0.000	0.000	0.000
393	A	298	ILE	0	-0.051	-0.013	9.485	1.027	1.027	0.000	0.000	0.000	0.000
394	A	299	GLN	0	-0.038	-0.024	12.635	1.021	1.021	0.000	0.000	0.000	0.000
395	A	300	ASP	-1	-0.847	-0.912	13.007	-17.055	-17.055	0.000	0.000	0.000	0.000
396	A	301	ASN	0	-0.038	-0.029	14.016	-0.955	-0.955	0.000	0.000	0.000	0.000
397	A	302	LEU	0	-0.043	-0.017	14.604	0.130	0.130	0.000	0.000	0.000	0.000
398	A	303	ILE	0	-0.059	-0.015	10.115	-0.064	-0.064	0.000	0.000	0.000	0.000
399	A	304	ARG	1	0.984	0.994	12.654	15.350	15.350	0.000	0.000	0.000	0.000
400	A	305	LYS	1	1.051	1.013	8.090	24.594	24.594	0.000	0.000	0.000	0.000
401	A	306	GLU	-1	-0.950	-0.980	8.569	-22.887	-22.887	0.000	0.000	0.000	0.000
402	A	307	VAL	0	0.006	0.002	10.035	-0.916	-0.916	0.000	0.000	0.000	0.000
403	A	308	TYR	0	0.055	0.040	3.273	-7.539	-6.076	0.050	-0.407	-1.105	-0.002
404	A	309	ILE	0	0.043	0.009	4.406	-4.545	-4.443	-0.001	-0.008	-0.093	0.000
405	A	310	LEU	0	0.008	0.005	6.014	-1.626	-1.626	0.000	0.000	0.000	0.000
406	A	311	LEU	0	-0.006	-0.019	7.896	0.267	0.267	0.000	0.000	0.000	0.000
407	A	312	ASN	0	-0.014	-0.009	1.732	-34.879	-41.203	20.374	-7.216	-6.834	-0.039
408	A	313	TRP	0	0.016	0.007	4.880	0.004	0.168	-0.001	-0.007	-0.157	0.000
409	A	314	ILE	0	-0.042	0.002	7.439	2.646	2.646	0.000	0.000	0.000	0.000
410	A	315	GLY	0	0.018	0.004	5.819	1.812	1.812	0.000	0.000	0.000	0.000
411	A	316	TYR	0	-0.047	-0.058	2.152	2.722	6.560	1.742	-2.113	-3.466	-0.011
412	A	317	VAL	0	-0.002	0.001	6.636	2.395	2.395	0.000	0.000	0.000	0.000
413	A	318	ASN	0	0.020	-0.008	8.952	3.702	3.702	0.000	0.000	0.000	0.000
414	A	319	SER	0	-0.041	-0.021	8.664	0.433	0.433	0.000	0.000	0.000	0.000
415	A	320	GLY	0	0.016	0.009	10.730	1.177	1.177	0.000	0.000	0.000	0.000
416	A	321	PHE	0	-0.011	-0.001	13.528	1.463	1.463	0.000	0.000	0.000	0.000
417	A	322	ASN	0	0.008	-0.001	12.906	2.048	2.048	0.000	0.000	0.000	0.000
418	A	323	PRO	0	0.047	0.013	16.221	1.012	1.012	0.000	0.000	0.000	0.000
419	A	324	LEU	0	0.036	0.026	19.099	0.845	0.845	0.000	0.000	0.000	0.000
420	A	325	ILE	0	-0.018	-0.009	17.228	0.892	0.892	0.000	0.000	0.000	0.000
421	A	326	TYR	0	0.014	0.002	17.974	0.550	0.550	0.000	0.000	0.000	0.000
422	A	327	CYS	0	0.010	0.017	22.907	0.673	0.673	0.000	0.000	0.000	0.000
423	A	328	ARG	1	0.856	0.928	23.923	11.667	11.667	0.000	0.000	0.000	0.000
424	A	329	SER	0	-0.052	-0.015	26.251	0.613	0.613	0.000	0.000	0.000	0.000
425	A	330	PRO	0	-0.029	-0.038	27.962	-0.060	-0.060	0.000	0.000	0.000	0.000
426	A	331	ASP	-1	-0.882	-0.924	29.632	-9.240	-9.240	0.000	0.000	0.000	0.000
427	A	332	PHE	0	0.028	-0.003	23.748	0.092	0.092	0.000	0.000	0.000	0.000
428	A	333	ARG	1	0.944	0.980	27.708	9.681	9.681	0.000	0.000	0.000	0.000
429	A	334	ILE	0	-0.008	-0.013	29.266	0.041	0.041	0.000	0.000	0.000	0.000
430	A	335	ALA	0	0.003	0.012	28.294	0.111	0.111	0.000	0.000	0.000	0.000
431	A	336	PHE	0	-0.007	-0.023	22.655	-0.092	-0.092	0.000	0.000	0.000	0.000
432	A	337	GLN	0	0.016	0.011	27.953	-0.165	-0.165	0.000	0.000	0.000	0.000
433	A	338	GLU	-1	-0.903	-0.950	31.230	-8.485	-8.485	0.000	0.000	0.000	0.000
434	A	339	LEU	0	-0.087	-0.042	26.543	0.057	0.057	0.000	0.000	0.000	0.000
435	A	340	LEU	0	-0.092	-0.046	26.049	-0.134	-0.134	0.000	0.000	0.000	0.000
436	A	341	CYS	0	-0.069	-0.026	29.979	0.184	0.184	0.000	0.000	0.000	0.000
437	A	342	LEU	-1	-0.939	-0.952	30.760	-8.418	-8.418	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #438(A:1203:JTZ)