FMO DATABASE

FMODB ID: XNZ1Q

Calculation Name: 3NY9-A-Xray44

Preferred Name: Beta-2 adrenergic receptor

Target Type: SINGLE PROTEIN

Ligand Name: cholesterol

ligand 3-letter code: CLR

PDB ID: 3NY9

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
LigandResidueName	JSZ
LigandFragmentNumber	438
LigandCharge	JSZ=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-7664216.24702
FMO2-HF: Nuclear repulsion	7486515.8947
FMO2-HF: Total energy	-177700.35232
FMO2-MP2: Total energy	-178213.465256

3D Structure

Snapshot

Ligand structure

JSZ

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.
-207.567	-177.819	99.860	-47.191	-82.424	0.244

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

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

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.
-207.567	-177.819	99.86	-47.191	-82.424	-0.244

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.755 / q_NPA : 0.858

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	0.054	0.015	17.476	-0.155	-0.155	0.000	0.000	0.000	0.000
2	A	33	VAL	0	0.035	0.001	16.904	-0.479	-0.479	0.000	0.000	0.000	0.000
3	A	34	VAL	0	0.050	0.025	18.027	-0.722	-0.722	0.000	0.000	0.000	0.000
4	A	35	GLY	0	0.001	0.002	19.663	-0.270	-0.270	0.000	0.000	0.000	0.000
5	A	36	MET	0	0.015	0.005	14.321	-0.552	-0.552	0.000	0.000	0.000	0.000
6	A	37	GLY	0	0.091	0.056	15.659	-0.879	-0.879	0.000	0.000	0.000	0.000
7	A	38	ILE	0	-0.005	0.015	16.722	-0.398	-0.398	0.000	0.000	0.000	0.000
8	A	39	VAL	0	-0.006	-0.005	15.037	-0.219	-0.219	0.000	0.000	0.000	0.000
9	A	40	MET	0	-0.019	-0.017	9.939	-0.316	-0.316	0.000	0.000	0.000	0.000
10	A	41	SER	0	-0.013	-0.016	13.799	-0.907	-0.907	0.000	0.000	0.000	0.000
11	A	42	LEU	0	-0.040	-0.032	16.258	0.152	0.152	0.000	0.000	0.000	0.000
12	A	43	ILE	0	-0.014	0.005	11.724	0.192	0.192	0.000	0.000	0.000	0.000
13	A	44	VAL	0	0.026	0.018	11.908	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	45	LEU	0	0.009	0.005	13.979	0.301	0.301	0.000	0.000	0.000	0.000
15	A	46	ALA	0	0.001	0.011	16.210	0.559	0.559	0.000	0.000	0.000	0.000
16	A	47	ILE	0	-0.015	0.001	10.078	0.526	0.526	0.000	0.000	0.000	0.000
17	A	48	VAL	0	0.018	0.006	14.171	0.377	0.377	0.000	0.000	0.000	0.000
18	A	49	PHE	0	-0.033	-0.012	16.134	0.711	0.711	0.000	0.000	0.000	0.000
19	A	50	GLY	0	0.033	0.006	18.099	0.611	0.611	0.000	0.000	0.000	0.000
20	A	51	ASN	0	-0.014	-0.037	13.412	1.290	1.290	0.000	0.000	0.000	0.000
21	A	52	VAL	0	0.038	0.022	17.173	0.418	0.418	0.000	0.000	0.000	0.000
22	A	53	LEU	0	-0.005	0.047	19.728	0.796	0.796	0.000	0.000	0.000	0.000
23	A	54	VAL	0	-0.033	-0.021	19.112	0.606	0.606	0.000	0.000	0.000	0.000
24	A	55	ILE	0	0.000	-0.004	16.945	0.535	0.535	0.000	0.000	0.000	0.000
25	A	56	THR	0	-0.016	-0.043	21.174	0.500	0.500	0.000	0.000	0.000	0.000
26	A	57	ALA	0	-0.029	-0.014	24.420	0.578	0.578	0.000	0.000	0.000	0.000
27	A	58	ILE	0	-0.062	-0.038	22.193	0.525	0.525	0.000	0.000	0.000	0.000
28	A	59	ALA	0	-0.029	-0.013	25.007	0.371	0.371	0.000	0.000	0.000	0.000
29	A	60	LYS	1	0.926	0.988	26.757	9.774	9.774	0.000	0.000	0.000	0.000
30	A	61	PHE	0	0.029	0.015	29.307	0.431	0.431	0.000	0.000	0.000	0.000
31	A	62	GLU	-1	-0.838	-0.929	30.220	-9.210	-9.210	0.000	0.000	0.000	0.000
32	A	63	ARG	1	0.854	0.944	31.617	8.652	8.652	0.000	0.000	0.000	0.000
33	A	64	LEU	0	-0.021	-0.010	27.134	-0.049	-0.049	0.000	0.000	0.000	0.000
34	A	65	GLN	0	0.059	0.045	26.903	-0.523	-0.523	0.000	0.000	0.000	0.000
35	A	66	THR	0	-0.060	-0.041	26.582	0.201	0.201	0.000	0.000	0.000	0.000
36	A	67	VAL	0	0.038	0.009	23.001	-0.335	-0.335	0.000	0.000	0.000	0.000
37	A	68	THR	0	0.009	0.001	21.444	-0.377	-0.377	0.000	0.000	0.000	0.000
38	A	69	ASN	0	0.038	0.009	20.992	-0.852	-0.852	0.000	0.000	0.000	0.000
39	A	70	TYR	0	-0.019	0.015	21.464	-0.211	-0.211	0.000	0.000	0.000	0.000
40	A	71	PHE	0	0.018	0.003	17.236	-0.459	-0.459	0.000	0.000	0.000	0.000
41	A	72	ILE	0	0.001	0.003	16.626	-0.793	-0.793	0.000	0.000	0.000	0.000
42	A	73	THR	0	0.009	-0.003	17.270	-0.572	-0.572	0.000	0.000	0.000	0.000
43	A	74	SER	0	-0.022	0.005	13.686	-0.741	-0.741	0.000	0.000	0.000	0.000
44	A	75	LEU	0	-0.001	-0.005	11.541	-0.907	-0.907	0.000	0.000	0.000	0.000
45	A	76	ALA	0	0.048	0.020	13.019	-1.214	-1.214	0.000	0.000	0.000	0.000
46	A	77	CYS	0	-0.039	-0.019	14.036	-0.486	-0.486	0.000	0.000	0.000	0.000
47	A	78	ALA	0	0.004	0.006	9.473	-0.712	-0.712	0.000	0.000	0.000	0.000
48	A	79	ASP	-1	-0.812	-0.878	9.353	-28.298	-28.298	0.000	0.000	0.000	0.000
49	A	80	LEU	0	-0.039	-0.020	10.692	-0.547	-0.547	0.000	0.000	0.000	0.000
50	A	81	VAL	0	-0.011	-0.008	9.762	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	82	MET	0	0.024	0.028	3.078	-2.795	-2.328	0.024	-0.152	-0.339	0.001
52	A	83	GLY	0	0.008	-0.003	8.119	-1.524	-1.524	0.000	0.000	0.000	0.000
53	A	84	LEU	0	-0.033	-0.030	10.868	0.598	0.598	0.000	0.000	0.000	0.000
54	A	85	ALA	0	-0.006	-0.013	10.307	0.535	0.535	0.000	0.000	0.000	0.000
55	A	86	VAL	0	0.004	0.015	4.326	-1.079	-0.933	-0.001	-0.012	-0.133	0.000
56	A	87	VAL	0	0.016	0.012	6.488	-1.758	-1.758	0.000	0.000	0.000	0.000
57	A	88	PRO	0	0.007	0.015	7.949	0.252	0.252	0.000	0.000	0.000	0.000
58	A	89	PHE	0	0.012	-0.008	7.570	1.548	1.548	0.000	0.000	0.000	0.000
59	A	90	GLY	0	0.054	0.033	5.463	-1.823	-1.823	0.000	0.000	0.000	0.000
60	A	91	ALA	0	-0.023	-0.033	6.111	1.429	1.429	0.000	0.000	0.000	0.000
61	A	92	ALA	0	-0.008	-0.001	9.656	1.668	1.668	0.000	0.000	0.000	0.000
62	A	93	HIS	0	-0.007	0.009	5.041	4.166	4.166	0.000	0.000	0.000	0.000
63	A	94	ILE	0	-0.033	-0.016	6.851	1.810	1.810	0.000	0.000	0.000	0.000
64	A	95	LEU	0	-0.072	-0.049	10.078	1.951	1.951	0.000	0.000	0.000	0.000
65	A	96	MET	0	-0.031	-0.008	12.767	1.386	1.386	0.000	0.000	0.000	0.000
66	A	97	LYS	1	0.875	0.948	11.988	19.121	19.121	0.000	0.000	0.000	0.000
67	A	98	MET	0	0.041	0.031	11.705	0.927	0.927	0.000	0.000	0.000	0.000
68	A	99	TRP	0	-0.040	-0.005	6.834	-1.902	-1.902	0.000	0.000	0.000	0.000
69	A	100	THR	0	0.004	-0.014	10.939	1.860	1.860	0.000	0.000	0.000	0.000
70	A	101	PHE	0	-0.061	-0.037	10.566	1.299	1.299	0.000	0.000	0.000	0.000
71	A	102	GLY	0	0.105	0.075	13.538	0.225	0.225	0.000	0.000	0.000	0.000
72	A	103	ASN	0	0.102	0.032	11.724	-3.100	-3.100	0.000	0.000	0.000	0.000
73	A	104	PHE	0	-0.024	0.001	11.174	-1.628	-1.628	0.000	0.000	0.000	0.000
74	A	105	TRP	0	0.027	0.000	9.902	-1.133	-1.133	0.000	0.000	0.000	0.000
75	A	191	CYS	0	0.044	0.042	6.466	-4.239	-4.239	0.000	0.000	0.000	0.000
76	A	107	GLU	-1	-0.765	-0.889	6.401	-31.920	-31.920	0.000	0.000	0.000	0.000
77	A	108	PHE	0	-0.064	-0.037	7.480	-2.925	-2.925	0.000	0.000	0.000	0.000
78	A	109	TRP	0	-0.038	-0.021	2.422	-7.772	-6.902	2.443	-0.836	-2.478	-0.010
79	A	110	THR	0	0.016	-0.006	2.257	-9.462	-9.461	1.964	-0.402	-1.563	-0.002
80	A	111	SER	0	-0.035	-0.032	3.946	-3.946	-3.772	0.000	0.021	-0.196	0.000
81	A	112	ILE	0	-0.024	-0.011	6.900	1.513	1.513	0.000	0.000	0.000	0.000
82	A	113	ASP	-1	-0.752	-0.820	1.623	-148.613	-154.524	32.861	-15.666	-11.284	-0.167
83	A	114	VAL	0	0.029	-0.005	2.160	-4.603	-1.205	5.484	-2.053	-6.828	0.004
84	A	115	LEU	0	-0.001	0.019	3.206	2.905	4.221	0.077	-0.324	-1.069	-0.005
85	A	116	CYS	0	-0.033	-0.009	5.806	5.162	5.162	0.000	0.000	0.000	0.000
86	A	117	VAL	0	0.013	0.016	2.165	2.917	4.154	3.915	-1.244	-3.908	0.001
87	A	118	THR	0	0.029	-0.001	2.483	4.147	5.618	0.782	-0.667	-1.585	-0.007
88	A	119	ALA	0	0.021	0.007	4.300	3.395	3.462	0.001	-0.025	-0.043	0.000
89	A	120	SER	0	-0.009	0.037	7.282	3.595	3.595	0.000	0.000	0.000	0.000
90	A	121	ILE	0	-0.009	0.006	5.169	2.553	2.553	0.000	0.000	0.000	0.000
91	A	122	TRP	0	0.030	0.016	7.038	2.997	2.997	0.000	0.000	0.000	0.000
92	A	123	THR	0	-0.030	-0.062	9.970	1.999	1.999	0.000	0.000	0.000	0.000
93	A	124	LEU	0	-0.051	-0.018	10.039	1.504	1.504	0.000	0.000	0.000	0.000
94	A	125	CYS	0	0.004	-0.004	11.650	1.313	1.313	0.000	0.000	0.000	0.000
95	A	126	VAL	0	-0.006	0.006	13.423	1.064	1.064	0.000	0.000	0.000	0.000
96	A	127	ILE	0	-0.032	-0.012	15.610	0.957	0.957	0.000	0.000	0.000	0.000
97	A	128	ALA	0	-0.027	-0.028	16.384	0.748	0.748	0.000	0.000	0.000	0.000
98	A	129	VAL	0	0.018	0.008	17.352	0.713	0.713	0.000	0.000	0.000	0.000
99	A	130	ASP	-1	-0.790	-0.904	19.553	-10.389	-10.389	0.000	0.000	0.000	0.000
100	A	131	ARG	1	0.799	0.889	21.312	11.236	11.236	0.000	0.000	0.000	0.000
101	A	132	TYR	0	0.049	0.021	22.440	0.398	0.398	0.000	0.000	0.000	0.000
102	A	133	PHE	0	0.013	0.000	22.285	0.390	0.390	0.000	0.000	0.000	0.000
103	A	134	ALA	0	-0.011	0.009	25.829	0.310	0.310	0.000	0.000	0.000	0.000
104	A	135	ILE	0	-0.061	-0.023	26.837	0.310	0.310	0.000	0.000	0.000	0.000
105	A	136	THR	0	-0.022	-0.006	27.912	0.268	0.268	0.000	0.000	0.000	0.000
106	A	137	SER	0	-0.058	0.002	30.301	0.299	0.299	0.000	0.000	0.000	0.000
107	A	138	PRO	0	0.040	-0.008	32.153	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	139	PHE	0	-0.019	0.011	33.191	0.107	0.107	0.000	0.000	0.000	0.000
109	A	140	LYS	1	0.904	0.960	31.917	7.646	7.646	0.000	0.000	0.000	0.000
110	A	141	TYR	0	-0.020	-0.024	29.095	-0.099	-0.099	0.000	0.000	0.000	0.000
111	A	142	GLN	0	-0.018	0.000	28.966	-0.266	-0.266	0.000	0.000	0.000	0.000
112	A	143	SER	0	-0.038	-0.029	24.842	0.112	0.112	0.000	0.000	0.000	0.000
113	A	144	LEU	0	0.059	0.025	26.929	0.213	0.213	0.000	0.000	0.000	0.000
114	A	145	LEU	0	-0.051	-0.007	22.223	0.165	0.165	0.000	0.000	0.000	0.000
115	A	146	THR	0	0.045	0.016	26.522	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	147	LYS	1	0.944	0.949	25.953	9.328	9.328	0.000	0.000	0.000	0.000
117	A	148	ASN	0	0.043	0.007	24.970	-0.606	-0.606	0.000	0.000	0.000	0.000
118	A	149	LYS	1	0.977	0.993	24.527	9.024	9.024	0.000	0.000	0.000	0.000
119	A	150	ALA	0	0.027	0.014	21.568	-0.316	-0.316	0.000	0.000	0.000	0.000
120	A	151	ARG	1	0.957	0.978	20.185	10.251	10.251	0.000	0.000	0.000	0.000
121	A	152	VAL	0	0.024	0.025	20.040	-0.455	-0.455	0.000	0.000	0.000	0.000
122	A	153	ILE	0	0.002	0.003	16.690	-0.416	-0.416	0.000	0.000	0.000	0.000
123	A	154	ILE	0	0.006	0.009	15.449	-0.557	-0.557	0.000	0.000	0.000	0.000
124	A	155	LEU	0	0.045	0.018	14.834	-0.913	-0.913	0.000	0.000	0.000	0.000
125	A	156	MET	0	-0.006	0.004	15.693	-0.398	-0.398	0.000	0.000	0.000	0.000
126	A	157	VAL	0	0.000	0.011	10.592	-0.487	-0.487	0.000	0.000	0.000	0.000
127	A	158	TRP	0	-0.008	0.007	10.851	-1.485	-1.485	0.000	0.000	0.000	0.000
128	A	159	ILE	0	0.018	0.017	11.420	-0.953	-0.953	0.000	0.000	0.000	0.000
129	A	160	VAL	0	0.002	-0.006	10.617	-0.448	-0.448	0.000	0.000	0.000	0.000
130	A	161	SER	0	-0.034	-0.057	6.976	-0.558	-0.558	0.000	0.000	0.000	0.000
131	A	162	GLY	0	0.024	0.009	7.534	-1.992	-1.992	0.000	0.000	0.000	0.000
132	A	163	LEU	0	-0.044	-0.022	10.093	-0.339	-0.339	0.000	0.000	0.000	0.000
133	A	164	THR	0	-0.028	-0.032	6.509	-1.159	-1.159	0.000	0.000	0.000	0.000
134	A	165	SER	0	-0.010	0.010	5.059	-1.911	-1.827	-0.001	-0.002	-0.080	0.000
135	A	166	PHE	0	0.039	0.002	6.754	-1.445	-1.445	0.000	0.000	0.000	0.000
136	A	167	LEU	0	-0.013	0.007	10.264	0.242	0.242	0.000	0.000	0.000	0.000
137	A	168	PRO	0	-0.039	-0.028	7.502	0.531	0.531	0.000	0.000	0.000	0.000
138	A	169	ILE	0	-0.005	0.005	5.576	-0.307	-0.307	0.000	0.000	0.000	0.000
139	A	170	GLN	0	-0.001	-0.007	9.275	1.757	1.757	0.000	0.000	0.000	0.000
140	A	171	MET	0	-0.049	-0.014	12.553	1.294	1.294	0.000	0.000	0.000	0.000
141	A	172	HIS	0	-0.017	-0.008	11.434	1.454	1.454	0.000	0.000	0.000	0.000
142	A	173	TRP	0	0.007	0.003	10.233	-0.216	-0.216	0.000	0.000	0.000	0.000
143	A	174	TYR	0	-0.013	0.002	5.949	0.948	0.948	0.000	0.000	0.000	0.000
144	A	175	ARG	1	0.910	0.977	6.442	20.271	20.271	0.000	0.000	0.000	0.000
145	A	176	ALA	0	-0.015	0.024	7.365	1.524	1.524	0.000	0.000	0.000	0.000
146	A	177	THR	0	0.017	-0.011	9.241	0.177	0.177	0.000	0.000	0.000	0.000
147	A	178	HIS	0	0.047	0.031	7.979	1.646	1.646	0.000	0.000	0.000	0.000
148	A	179	GLN	0	0.007	-0.020	13.102	-0.388	-0.388	0.000	0.000	0.000	0.000
149	A	180	GLU	-1	-0.949	-0.984	11.922	-20.135	-20.135	0.000	0.000	0.000	0.000
150	A	181	ALA	0	-0.014	0.008	9.542	-0.867	-0.867	0.000	0.000	0.000	0.000
151	A	182	ILE	0	0.001	-0.012	11.268	-0.552	-0.552	0.000	0.000	0.000	0.000
152	A	183	ASN	0	-0.001	0.000	14.173	0.643	0.643	0.000	0.000	0.000	0.000
153	A	190	CYS	0	-0.109	-0.020	10.448	-1.680	-1.680	0.000	0.000	0.000	0.000
154	A	185	TYR	0	-0.008	-0.003	7.870	0.206	0.206	0.000	0.000	0.000	0.000
155	A	186	ALA	0	-0.027	-0.015	13.286	0.192	0.192	0.000	0.000	0.000	0.000
156	A	187	GLU	-1	-0.867	-0.896	14.737	-15.910	-15.910	0.000	0.000	0.000	0.000
157	A	188	GLU	-1	-0.876	-0.956	13.628	-18.351	-18.351	0.000	0.000	0.000	0.000
158	A	189	THR	0	-0.106	-0.070	13.249	-1.331	-1.331	0.000	0.000	0.000	0.000
159	A	192	ASP	-1	-0.883	-0.955	5.410	-35.653	-35.653	0.000	0.000	0.000	0.000
160	A	193	PHE	0	-0.018	-0.026	2.097	-4.165	-2.030	6.034	-1.812	-6.358	-0.009
161	A	194	PHE	0	0.027	0.015	3.490	-2.029	-1.427	0.020	-0.214	-0.408	-0.001
162	A	195	THR	0	-0.004	-0.019	2.338	-4.599	-2.623	1.893	-1.235	-2.633	-0.015
163	A	196	ASN	0	-0.045	-0.034	4.773	1.988	2.072	-0.001	-0.007	-0.076	0.000
164	A	197	GLN	0	0.072	0.005	4.883	-1.435	-1.350	-0.001	-0.003	-0.081	0.000
165	A	198	ALA	0	0.006	0.018	6.525	0.867	0.867	0.000	0.000	0.000	0.000
166	A	199	TYR	0	0.053	0.025	2.754	-1.526	0.345	0.213	-0.481	-1.603	-0.002
167	A	200	ALA	0	0.026	0.029	2.511	-0.013	1.456	1.996	-1.312	-2.153	0.010
168	A	201	ILE	0	-0.003	0.008	3.207	6.876	6.925	0.251	0.610	-0.910	-0.001
169	A	202	ALA	0	-0.012	-0.013	5.970	0.576	0.576	0.000	0.000	0.000	0.000
170	A	203	SER	0	0.022	0.003	2.102	-10.414	-7.684	3.626	-2.523	-3.833	0.017
171	A	204	SER	0	0.039	0.029	2.507	-7.782	-5.125	1.163	-1.334	-2.487	0.000
172	A	205	ILE	0	-0.022	-0.009	4.472	-3.377	-3.082	0.001	-0.043	-0.254	0.000
173	A	206	VAL	0	-0.006	-0.002	6.297	-0.414	-0.414	0.000	0.000	0.000	0.000
174	A	207	SER	0	-0.030	-0.032	2.245	-3.653	-2.461	3.242	-1.741	-2.694	-0.009
175	A	208	PHE	0	0.005	-0.006	3.380	-1.913	-1.207	0.009	-0.123	-0.591	0.000
176	A	209	TYR	0	-0.001	-0.019	4.972	0.619	0.731	-0.001	-0.004	-0.107	0.000
177	A	210	VAL	0	0.004	0.007	8.498	0.623	0.623	0.000	0.000	0.000	0.000
178	A	211	PRO	0	-0.005	0.006	7.340	0.951	0.951	0.000	0.000	0.000	0.000
179	A	212	LEU	0	0.029	0.018	8.745	0.647	0.647	0.000	0.000	0.000	0.000
180	A	213	VAL	0	-0.009	-0.015	10.438	0.774	0.774	0.000	0.000	0.000	0.000
181	A	214	ILE	0	-0.003	0.003	13.150	0.812	0.812	0.000	0.000	0.000	0.000
182	A	215	MET	0	0.026	0.021	12.548	0.604	0.604	0.000	0.000	0.000	0.000
183	A	216	VAL	0	-0.016	-0.009	14.103	0.596	0.596	0.000	0.000	0.000	0.000
184	A	217	PHE	0	-0.006	-0.001	16.541	0.692	0.692	0.000	0.000	0.000	0.000
185	A	218	VAL	0	-0.016	-0.019	18.094	0.573	0.573	0.000	0.000	0.000	0.000
186	A	219	TYR	0	0.005	-0.005	18.285	0.493	0.493	0.000	0.000	0.000	0.000
187	A	220	SER	0	-0.044	-0.013	20.218	0.523	0.523	0.000	0.000	0.000	0.000
188	A	221	ARG	1	0.991	1.003	22.373	10.436	10.436	0.000	0.000	0.000	0.000
189	A	222	VAL	0	-0.004	0.005	22.268	0.410	0.410	0.000	0.000	0.000	0.000
190	A	223	PHE	0	-0.018	-0.021	21.909	0.344	0.344	0.000	0.000	0.000	0.000
191	A	224	GLN	0	-0.047	-0.024	26.088	0.187	0.187	0.000	0.000	0.000	0.000
192	A	225	GLU	-1	-0.820	-0.900	27.837	-8.169	-8.169	0.000	0.000	0.000	0.000
193	A	226	ALA	0	0.009	-0.004	28.674	0.282	0.282	0.000	0.000	0.000	0.000
194	A	227	LYS	1	0.860	0.927	30.462	8.492	8.492	0.000	0.000	0.000	0.000
195	A	228	ARG	1	0.888	0.939	32.311	8.135	8.135	0.000	0.000	0.000	0.000
196	A	229	GLN	0	-0.022	-0.030	31.403	0.335	0.335	0.000	0.000	0.000	0.000
197	A	230	LEU	0	-0.052	0.002	34.425	0.109	0.109	0.000	0.000	0.000	0.000
198	A	1002	ASN	0	0.014	-0.001	36.803	0.255	0.255	0.000	0.000	0.000	0.000
199	A	1003	ILE	0	0.058	0.012	40.439	-0.087	-0.087	0.000	0.000	0.000	0.000
200	A	1004	PHE	0	0.053	0.038	41.731	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1005	GLU	-1	-0.809	-0.921	35.990	-7.926	-7.926	0.000	0.000	0.000	0.000
202	A	1006	MET	0	-0.069	-0.001	39.750	-0.033	-0.033	0.000	0.000	0.000	0.000
203	A	1007	LEU	0	0.034	0.014	41.488	-0.038	-0.038	0.000	0.000	0.000	0.000
204	A	1008	ARG	1	0.899	0.989	38.850	7.389	7.389	0.000	0.000	0.000	0.000
205	A	1009	ILE	0	-0.078	-0.049	36.966	-0.110	-0.110	0.000	0.000	0.000	0.000
206	A	1010	ASP	-1	-0.897	-0.935	40.540	-6.733	-6.733	0.000	0.000	0.000	0.000
207	A	1011	GLU	-1	-0.752	-0.852	43.873	-6.013	-6.013	0.000	0.000	0.000	0.000
208	A	1012	GLY	0	-0.073	-0.026	42.603	0.015	0.015	0.000	0.000	0.000	0.000
209	A	1013	LEU	0	0.002	-0.016	42.137	0.029	0.029	0.000	0.000	0.000	0.000
210	A	1014	ARG	1	0.877	0.958	44.014	6.391	6.391	0.000	0.000	0.000	0.000
211	A	1015	LEU	0	0.041	0.016	43.934	0.069	0.069	0.000	0.000	0.000	0.000
212	A	1016	LYS	1	0.980	1.002	48.069	5.991	5.991	0.000	0.000	0.000	0.000
213	A	1017	ILE	0	-0.025	-0.001	51.030	-0.057	-0.057	0.000	0.000	0.000	0.000
214	A	1018	TYR	0	-0.045	-0.027	49.995	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	1019	LYS	1	0.953	0.982	53.204	5.442	5.442	0.000	0.000	0.000	0.000
216	A	1020	ASP	-1	-0.767	-0.882	52.787	-5.644	-5.644	0.000	0.000	0.000	0.000
217	A	1021	THR	0	-0.041	-0.039	51.455	0.017	0.017	0.000	0.000	0.000	0.000
218	A	1022	GLU	-1	-0.893	-0.939	54.248	-5.336	-5.336	0.000	0.000	0.000	0.000
219	A	1023	GLY	0	-0.051	-0.012	56.853	0.095	0.095	0.000	0.000	0.000	0.000
220	A	1024	TYR	0	-0.032	-0.012	58.106	0.122	0.122	0.000	0.000	0.000	0.000
221	A	1025	TYR	0	-0.020	-0.017	56.913	-0.137	-0.137	0.000	0.000	0.000	0.000
222	A	1026	THR	0	-0.004	0.002	52.141	0.052	0.052	0.000	0.000	0.000	0.000
223	A	1027	ILE	0	-0.023	-0.017	51.391	-0.055	-0.055	0.000	0.000	0.000	0.000
224	A	1028	GLY	0	0.061	0.028	48.269	0.018	0.018	0.000	0.000	0.000	0.000
225	A	1029	ILE	0	-0.058	-0.040	43.849	-0.130	-0.130	0.000	0.000	0.000	0.000
226	A	1030	GLY	0	0.035	0.008	47.506	0.053	0.053	0.000	0.000	0.000	0.000
227	A	1031	HIS	0	-0.006	0.007	50.486	0.127	0.127	0.000	0.000	0.000	0.000
228	A	1032	LEU	0	-0.006	-0.009	53.185	0.025	0.025	0.000	0.000	0.000	0.000
229	A	1033	LEU	0	0.005	0.001	56.144	0.050	0.050	0.000	0.000	0.000	0.000
230	A	1034	THR	0	0.000	-0.017	58.871	0.117	0.117	0.000	0.000	0.000	0.000
231	A	1035	LYS	1	0.971	0.989	61.430	4.731	4.731	0.000	0.000	0.000	0.000
232	A	1036	SER	0	-0.026	0.003	63.533	0.015	0.015	0.000	0.000	0.000	0.000
233	A	1037	PRO	0	0.081	0.028	63.861	-0.087	-0.087	0.000	0.000	0.000	0.000
234	A	1038	SER	0	0.002	0.004	64.943	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	1039	LEU	0	0.047	0.012	59.044	-0.024	-0.024	0.000	0.000	0.000	0.000
236	A	1040	ASN	0	0.040	0.008	62.165	-0.113	-0.113	0.000	0.000	0.000	0.000
237	A	1041	ALA	0	0.018	0.021	64.761	0.009	0.009	0.000	0.000	0.000	0.000
238	A	1042	ALA	0	0.011	0.002	59.698	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	1043	LYS	1	0.928	0.947	58.980	5.157	5.157	0.000	0.000	0.000	0.000
240	A	1044	SER	0	0.000	0.012	61.193	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	1045	GLU	-1	-0.849	-0.915	61.148	-4.795	-4.795	0.000	0.000	0.000	0.000
242	A	1046	LEU	0	-0.005	0.002	54.687	-0.039	-0.039	0.000	0.000	0.000	0.000
243	A	1047	ASP	-1	-0.785	-0.877	58.418	-5.177	-5.177	0.000	0.000	0.000	0.000
244	A	1048	LYS	1	0.807	0.891	60.467	4.779	4.779	0.000	0.000	0.000	0.000
245	A	1049	ALA	0	-0.030	-0.003	57.453	0.010	0.010	0.000	0.000	0.000	0.000
246	A	1050	ILE	0	-0.068	-0.028	53.603	-0.073	-0.073	0.000	0.000	0.000	0.000
247	A	1051	GLY	0	0.009	0.015	56.852	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	1052	ARG	1	0.808	0.883	52.825	5.651	5.651	0.000	0.000	0.000	0.000
249	A	1053	ASN	0	0.045	0.022	59.579	0.019	0.019	0.000	0.000	0.000	0.000
250	A	1054	THR	0	-0.048	-0.050	55.734	-0.095	-0.095	0.000	0.000	0.000	0.000
251	A	1055	ASN	0	-0.071	-0.041	56.067	-0.046	-0.046	0.000	0.000	0.000	0.000
252	A	1056	GLY	0	-0.027	-0.012	56.441	-0.035	-0.035	0.000	0.000	0.000	0.000
253	A	1057	VAL	0	-0.022	-0.024	50.605	-0.100	-0.100	0.000	0.000	0.000	0.000
254	A	1058	ILE	0	-0.001	0.012	49.862	0.073	0.073	0.000	0.000	0.000	0.000
255	A	1059	THR	0	0.008	-0.024	46.680	-0.155	-0.155	0.000	0.000	0.000	0.000
256	A	1060	LYS	1	0.948	0.948	38.330	7.558	7.558	0.000	0.000	0.000	0.000
257	A	1061	ASP	-1	-0.840	-0.919	44.856	-6.633	-6.633	0.000	0.000	0.000	0.000
258	A	1062	GLU	-1	-0.800	-0.868	46.275	-5.795	-5.795	0.000	0.000	0.000	0.000
259	A	1063	ALA	0	0.001	0.002	46.723	0.080	0.080	0.000	0.000	0.000	0.000
260	A	1064	GLU	-1	-0.968	-0.981	43.044	-6.732	-6.732	0.000	0.000	0.000	0.000
261	A	1065	LYS	1	0.966	0.969	46.522	6.087	6.087	0.000	0.000	0.000	0.000
262	A	1066	LEU	0	0.036	0.042	49.676	0.074	0.074	0.000	0.000	0.000	0.000
263	A	1067	PHE	0	0.000	0.019	43.760	0.034	0.034	0.000	0.000	0.000	0.000
264	A	1068	ASN	0	0.003	-0.017	45.953	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	1069	GLN	0	0.009	0.012	49.225	0.021	0.021	0.000	0.000	0.000	0.000
266	A	1070	ASP	-1	-0.835	-0.912	51.316	-5.529	-5.529	0.000	0.000	0.000	0.000
267	A	1071	VAL	0	-0.052	-0.032	47.380	0.049	0.049	0.000	0.000	0.000	0.000
268	A	1072	ASP	-1	-0.909	-0.952	50.758	-5.531	-5.531	0.000	0.000	0.000	0.000
269	A	1073	ALA	0	-0.048	-0.019	52.983	0.098	0.098	0.000	0.000	0.000	0.000
270	A	1074	ALA	0	0.044	0.024	52.728	0.088	0.088	0.000	0.000	0.000	0.000
271	A	1075	VAL	0	-0.006	-0.008	50.951	0.049	0.049	0.000	0.000	0.000	0.000
272	A	1076	ARG	1	0.935	0.952	54.155	5.200	5.200	0.000	0.000	0.000	0.000
273	A	1077	GLY	0	0.008	0.000	57.488	0.104	0.104	0.000	0.000	0.000	0.000
274	A	1078	ILE	0	-0.032	-0.023	53.580	0.087	0.087	0.000	0.000	0.000	0.000
275	A	1079	LEU	0	-0.034	-0.019	55.478	0.064	0.064	0.000	0.000	0.000	0.000
276	A	1080	ARG	1	0.969	1.001	59.296	4.729	4.729	0.000	0.000	0.000	0.000
277	A	1081	ASN	0	0.007	0.004	61.189	0.073	0.073	0.000	0.000	0.000	0.000
278	A	1082	ALA	0	0.036	0.010	62.408	-0.032	-0.032	0.000	0.000	0.000	0.000
279	A	1083	LYS	1	0.931	0.959	62.850	4.569	4.569	0.000	0.000	0.000	0.000
280	A	1084	LEU	0	-0.019	-0.017	57.584	-0.043	-0.043	0.000	0.000	0.000	0.000
281	A	1085	LYS	1	0.967	1.006	57.837	4.657	4.657	0.000	0.000	0.000	0.000
282	A	1086	PRO	0	0.024	0.016	57.926	-0.059	-0.059	0.000	0.000	0.000	0.000
283	A	1087	VAL	0	0.001	-0.006	54.661	-0.071	-0.071	0.000	0.000	0.000	0.000
284	A	1088	TYR	0	0.051	0.013	50.233	-0.102	-0.102	0.000	0.000	0.000	0.000
285	A	1089	ASP	-1	-0.908	-0.950	52.665	-5.271	-5.271	0.000	0.000	0.000	0.000
286	A	1090	SER	0	-0.095	-0.045	53.220	-0.073	-0.073	0.000	0.000	0.000	0.000
287	A	1091	LEU	0	-0.064	-0.032	49.618	-0.094	-0.094	0.000	0.000	0.000	0.000
288	A	1092	ASP	-1	-0.784	-0.895	45.069	-6.205	-6.205	0.000	0.000	0.000	0.000
289	A	1093	ALA	0	0.005	-0.021	43.468	0.003	0.003	0.000	0.000	0.000	0.000
290	A	1094	VAL	0	0.001	0.011	40.901	-0.016	-0.016	0.000	0.000	0.000	0.000
291	A	1095	ARG	1	0.869	0.929	43.705	6.249	6.249	0.000	0.000	0.000	0.000
292	A	1096	ARG	1	0.900	0.968	46.891	5.748	5.748	0.000	0.000	0.000	0.000
293	A	1097	ALA	0	0.018	0.013	44.486	0.072	0.072	0.000	0.000	0.000	0.000
294	A	1098	ALA	0	0.011	0.005	46.276	0.006	0.006	0.000	0.000	0.000	0.000
295	A	1099	LEU	0	0.000	-0.003	47.500	0.056	0.056	0.000	0.000	0.000	0.000
296	A	1100	ILE	0	0.008	0.012	48.288	0.075	0.075	0.000	0.000	0.000	0.000
297	A	1101	ASN	0	-0.030	-0.035	45.446	0.142	0.142	0.000	0.000	0.000	0.000
298	A	1102	MET	0	-0.003	-0.004	49.070	0.026	0.026	0.000	0.000	0.000	0.000
299	A	1103	VAL	0	-0.006	-0.004	52.252	0.073	0.073	0.000	0.000	0.000	0.000
300	A	1104	PHE	0	-0.003	0.003	49.954	0.080	0.080	0.000	0.000	0.000	0.000
301	A	1105	GLN	0	0.036	0.030	51.808	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	1106	MET	0	-0.071	-0.039	53.563	0.089	0.089	0.000	0.000	0.000	0.000
303	A	1107	GLY	0	0.047	0.050	56.652	0.108	0.108	0.000	0.000	0.000	0.000
304	A	1108	GLU	-1	-0.929	-0.980	58.557	-5.019	-5.019	0.000	0.000	0.000	0.000
305	A	1109	THR	0	-0.019	-0.022	59.939	0.010	0.010	0.000	0.000	0.000	0.000
306	A	1110	GLY	0	0.029	0.025	60.710	0.038	0.038	0.000	0.000	0.000	0.000
307	A	1111	VAL	0	0.026	0.017	55.849	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	1112	ALA	0	-0.024	-0.018	58.698	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	1113	GLY	0	0.000	0.001	61.467	0.074	0.074	0.000	0.000	0.000	0.000
310	A	1114	PHE	0	-0.026	-0.002	56.997	0.021	0.021	0.000	0.000	0.000	0.000
311	A	1115	THR	0	-0.025	-0.030	59.876	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	1116	ASN	0	0.026	0.005	61.335	0.029	0.029	0.000	0.000	0.000	0.000
313	A	1117	SER	0	0.052	0.013	56.140	0.019	0.019	0.000	0.000	0.000	0.000
314	A	1118	LEU	0	0.002	0.004	56.664	-0.068	-0.068	0.000	0.000	0.000	0.000
315	A	1119	ARG	1	0.927	0.971	58.273	4.723	4.723	0.000	0.000	0.000	0.000
316	A	1120	MET	0	-0.033	-0.013	56.346	0.012	0.012	0.000	0.000	0.000	0.000
317	A	1121	LEU	0	-0.008	0.005	51.450	-0.062	-0.062	0.000	0.000	0.000	0.000
318	A	1122	GLN	0	0.028	0.023	53.850	-0.046	-0.046	0.000	0.000	0.000	0.000
319	A	1123	GLN	0	-0.035	-0.006	56.493	-0.022	-0.022	0.000	0.000	0.000	0.000
320	A	1124	LYS	1	0.943	0.973	50.439	5.585	5.585	0.000	0.000	0.000	0.000
321	A	1125	ARG	1	0.831	0.912	52.181	5.009	5.009	0.000	0.000	0.000	0.000
322	A	1126	TRP	0	0.023	0.000	48.367	0.046	0.046	0.000	0.000	0.000	0.000
323	A	1127	ASP	-1	-0.856	-0.951	48.665	-6.161	-6.161	0.000	0.000	0.000	0.000
324	A	1128	GLU	-1	-0.828	-0.900	51.232	-5.223	-5.223	0.000	0.000	0.000	0.000
325	A	1129	ALA	0	0.011	0.005	52.971	0.073	0.073	0.000	0.000	0.000	0.000
326	A	1130	ALA	0	-0.005	-0.012	50.022	0.021	0.021	0.000	0.000	0.000	0.000
327	A	1131	VAL	0	0.015	0.015	51.905	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	1132	ASN	0	-0.027	-0.032	54.440	0.054	0.054	0.000	0.000	0.000	0.000
329	A	1133	LEU	0	-0.007	0.007	51.906	0.061	0.061	0.000	0.000	0.000	0.000
330	A	1134	ALA	0	0.007	0.014	52.528	-0.022	-0.022	0.000	0.000	0.000	0.000
331	A	1135	LYS	1	0.899	0.978	54.163	5.169	5.169	0.000	0.000	0.000	0.000
332	A	1136	SER	0	-0.001	-0.016	55.492	0.079	0.079	0.000	0.000	0.000	0.000
333	A	1137	ARG	1	1.005	0.994	57.561	4.914	4.914	0.000	0.000	0.000	0.000
334	A	1138	TRP	0	0.046	0.003	50.487	-0.038	-0.038	0.000	0.000	0.000	0.000
335	A	1139	TYR	0	0.029	0.019	49.668	-0.167	-0.167	0.000	0.000	0.000	0.000
336	A	1140	ASN	0	-0.059	-0.033	52.806	-0.134	-0.134	0.000	0.000	0.000	0.000
337	A	1141	GLN	0	-0.066	-0.020	54.464	0.013	0.013	0.000	0.000	0.000	0.000
338	A	1142	THR	0	-0.004	-0.007	50.083	-0.075	-0.075	0.000	0.000	0.000	0.000
339	A	1143	PRO	0	0.082	0.045	48.609	-0.029	-0.029	0.000	0.000	0.000	0.000
340	A	1144	ASN	0	-0.016	-0.028	44.117	-0.101	-0.101	0.000	0.000	0.000	0.000
341	A	1145	ARG	1	0.835	0.915	44.432	6.062	6.062	0.000	0.000	0.000	0.000
342	A	1146	ALA	0	0.060	0.045	46.487	-0.036	-0.036	0.000	0.000	0.000	0.000
343	A	1147	LYS	1	0.933	0.966	44.792	6.408	6.408	0.000	0.000	0.000	0.000
344	A	1148	ARG	1	0.910	0.978	40.679	7.043	7.043	0.000	0.000	0.000	0.000
345	A	1149	VAL	0	0.054	0.043	43.891	-0.045	-0.045	0.000	0.000	0.000	0.000
346	A	1150	ILE	0	0.009	-0.001	46.418	0.017	0.017	0.000	0.000	0.000	0.000
347	A	1151	THR	0	-0.047	-0.051	41.715	0.012	0.012	0.000	0.000	0.000	0.000
348	A	1152	THR	0	-0.015	0.007	42.742	-0.082	-0.082	0.000	0.000	0.000	0.000
349	A	1153	PHE	0	0.013	-0.014	43.984	0.013	0.013	0.000	0.000	0.000	0.000
350	A	1154	ARG	1	0.912	0.981	43.159	6.666	6.666	0.000	0.000	0.000	0.000
351	A	1155	THR	0	-0.011	-0.037	40.770	0.074	0.074	0.000	0.000	0.000	0.000
352	A	1156	GLY	0	0.015	0.022	42.583	-0.021	-0.021	0.000	0.000	0.000	0.000
353	A	1157	THR	0	-0.056	-0.034	37.817	-0.052	-0.052	0.000	0.000	0.000	0.000
354	A	1158	TRP	0	0.059	0.011	36.312	0.056	0.056	0.000	0.000	0.000	0.000
355	A	1159	ASP	-1	-0.854	-0.915	35.147	-8.091	-8.091	0.000	0.000	0.000	0.000
356	A	1160	ALA	0	-0.020	-0.004	36.394	-0.154	-0.154	0.000	0.000	0.000	0.000
357	A	1161	TYR	0	-0.028	-0.067	37.337	-0.018	-0.018	0.000	0.000	0.000	0.000
358	A	263	LYS	1	0.945	0.982	30.248	8.748	8.748	0.000	0.000	0.000	0.000
359	A	264	PHE	0	-0.039	-0.021	26.947	-0.020	-0.020	0.000	0.000	0.000	0.000
360	A	265	CYS	0	-0.016	-0.005	31.744	-0.029	-0.029	0.000	0.000	0.000	0.000
361	A	266	LEU	0	0.054	0.043	33.710	0.068	0.068	0.000	0.000	0.000	0.000
362	A	267	LYS	1	1.007	0.997	31.923	8.720	8.720	0.000	0.000	0.000	0.000
363	A	268	GLU	-1	-0.866	-0.946	30.227	-8.806	-8.806	0.000	0.000	0.000	0.000
364	A	269	HIS	0	-0.015	-0.004	28.764	-0.405	-0.405	0.000	0.000	0.000	0.000
365	A	270	LYS	1	0.874	0.936	28.104	8.633	8.633	0.000	0.000	0.000	0.000
366	A	271	ALA	0	-0.018	-0.006	26.813	-0.392	-0.392	0.000	0.000	0.000	0.000
367	A	272	LEU	0	0.035	0.020	24.253	-0.458	-0.458	0.000	0.000	0.000	0.000
368	A	273	LYS	1	0.961	0.977	23.205	9.963	9.963	0.000	0.000	0.000	0.000
369	A	274	THR	0	0.008	0.013	21.836	-0.265	-0.265	0.000	0.000	0.000	0.000
370	A	275	LEU	0	0.020	0.032	19.785	-0.518	-0.518	0.000	0.000	0.000	0.000
371	A	276	GLY	0	0.061	0.023	18.482	-0.605	-0.605	0.000	0.000	0.000	0.000
372	A	277	ILE	0	-0.060	-0.021	18.750	-0.267	-0.267	0.000	0.000	0.000	0.000
373	A	278	ILE	0	-0.014	0.012	15.109	-0.481	-0.481	0.000	0.000	0.000	0.000
374	A	279	MET	0	-0.025	-0.009	14.145	-0.697	-0.697	0.000	0.000	0.000	0.000
375	A	280	GLY	0	-0.004	-0.003	14.033	-0.732	-0.732	0.000	0.000	0.000	0.000
376	A	281	THR	0	0.001	-0.012	13.699	-0.146	-0.146	0.000	0.000	0.000	0.000
377	A	282	PHE	0	0.057	0.034	6.539	-0.593	-0.593	0.000	0.000	0.000	0.000
378	A	283	THR	0	-0.013	-0.013	9.857	-1.451	-1.451	0.000	0.000	0.000	0.000
379	A	284	LEU	0	-0.059	-0.029	11.222	-0.693	-0.693	0.000	0.000	0.000	0.000
380	A	285	CYS	0	-0.065	-0.027	9.792	0.055	0.055	0.000	0.000	0.000	0.000
381	A	286	TRP	0	0.053	0.038	2.478	-5.633	-3.462	1.935	-1.170	-2.937	0.008
382	A	287	LEU	0	-0.011	-0.008	7.545	-1.025	-1.025	0.000	0.000	0.000	0.000
383	A	288	PRO	0	-0.005	0.003	9.998	0.179	0.179	0.000	0.000	0.000	0.000
384	A	289	PHE	0	0.049	0.025	2.298	-2.520	0.352	1.507	-1.004	-3.375	-0.005
385	A	290	PHE	0	0.055	0.015	2.183	-4.756	-2.982	4.946	-1.490	-5.230	0.011
386	A	291	ILE	0	-0.032	-0.004	7.156	1.918	1.918	0.000	0.000	0.000	0.000
387	A	292	VAL	0	-0.013	-0.019	7.667	1.011	1.011	0.000	0.000	0.000	0.000
388	A	293	ASN	0	-0.001	-0.004	1.943	-10.012	-8.995	5.902	-2.355	-4.564	-0.007
389	A	294	ILE	0	0.014	-0.002	4.964	0.274	0.496	-0.001	-0.003	-0.219	0.000
390	A	295	VAL	0	-0.036	-0.023	6.409	1.054	1.054	0.000	0.000	0.000	0.000
391	A	296	HIS	0	-0.020	-0.008	5.008	-0.398	-0.303	-0.001	-0.004	-0.091	0.000
392	A	297	VAL	0	-0.009	0.005	4.700	0.076	0.187	-0.001	-0.005	-0.105	0.000
393	A	298	ILE	0	-0.056	-0.022	7.355	1.058	1.058	0.000	0.000	0.000	0.000
394	A	299	GLN	0	-0.017	-0.009	10.992	0.802	0.802	0.000	0.000	0.000	0.000
395	A	300	ASP	-1	-0.858	-0.924	8.967	-17.202	-17.202	0.000	0.000	0.000	0.000
396	A	301	ASN	0	-0.007	0.004	9.759	-1.177	-1.177	0.000	0.000	0.000	0.000
397	A	302	LEU	0	-0.016	-0.007	11.532	0.636	0.636	0.000	0.000	0.000	0.000
398	A	303	ILE	0	-0.047	-0.019	6.650	0.327	0.327	0.000	0.000	0.000	0.000
399	A	304	ARG	1	0.911	0.959	10.125	17.233	17.233	0.000	0.000	0.000	0.000
400	A	305	LYS	1	1.034	1.017	8.004	26.150	26.150	0.000	0.000	0.000	0.000
401	A	306	GLU	-1	-0.876	-0.949	8.746	-24.763	-24.763	0.000	0.000	0.000	0.000
402	A	307	VAL	0	-0.019	-0.017	10.192	-0.927	-0.927	0.000	0.000	0.000	0.000
403	A	308	TYR	0	0.010	0.009	2.252	-5.638	-3.634	0.772	-0.779	-1.997	-0.004
404	A	309	ILE	0	0.046	0.015	4.767	-3.947	-3.862	-0.001	-0.004	-0.081	0.000
405	A	310	LEU	0	-0.008	-0.002	6.139	-2.197	-2.197	0.000	0.000	0.000	0.000
406	A	311	LEU	0	-0.008	-0.017	8.218	0.270	0.270	0.000	0.000	0.000	0.000
407	A	312	ASN	0	0.024	0.013	1.787	-34.329	-37.625	17.418	-7.127	-6.996	-0.041
408	A	313	TRP	0	-0.004	0.007	5.080	0.785	0.941	-0.001	-0.004	-0.151	0.000
409	A	314	ILE	0	-0.045	-0.009	7.554	2.436	2.436	0.000	0.000	0.000	0.000
410	A	315	GLY	0	0.039	0.018	5.694	2.014	2.014	0.000	0.000	0.000	0.000
411	A	316	TYR	0	-0.030	-0.041	2.213	5.077	8.331	1.391	-1.662	-2.984	-0.011
412	A	317	VAL	0	-0.022	-0.008	6.572	2.420	2.420	0.000	0.000	0.000	0.000
413	A	318	ASN	0	0.028	-0.009	8.892	3.887	3.887	0.000	0.000	0.000	0.000
414	A	319	SER	0	-0.066	-0.053	8.583	0.700	0.700	0.000	0.000	0.000	0.000
415	A	320	GLY	0	0.019	0.013	10.525	1.332	1.332	0.000	0.000	0.000	0.000
416	A	321	PHE	0	-0.012	-0.005	13.211	1.611	1.611	0.000	0.000	0.000	0.000
417	A	322	ASN	0	0.035	0.010	14.092	1.367	1.367	0.000	0.000	0.000	0.000
418	A	323	PRO	0	0.045	0.020	16.046	1.137	1.137	0.000	0.000	0.000	0.000
419	A	324	LEU	0	0.053	0.032	19.035	0.907	0.907	0.000	0.000	0.000	0.000
420	A	325	ILE	0	0.017	0.017	17.261	1.028	1.028	0.000	0.000	0.000	0.000
421	A	326	TYR	0	0.003	-0.014	17.930	0.554	0.554	0.000	0.000	0.000	0.000
422	A	327	CYS	0	-0.007	0.000	22.872	0.645	0.645	0.000	0.000	0.000	0.000
423	A	328	ARG	1	0.827	0.905	23.651	11.844	11.844	0.000	0.000	0.000	0.000
424	A	329	SER	0	-0.049	-0.012	26.303	0.590	0.590	0.000	0.000	0.000	0.000
425	A	330	PRO	0	-0.035	-0.028	27.896	-0.027	-0.027	0.000	0.000	0.000	0.000
426	A	331	ASP	-1	-0.920	-0.961	29.506	-9.273	-9.273	0.000	0.000	0.000	0.000
427	A	332	PHE	0	0.042	0.010	23.394	0.077	0.077	0.000	0.000	0.000	0.000
428	A	333	ARG	1	0.966	0.986	27.575	9.680	9.680	0.000	0.000	0.000	0.000
429	A	334	ILE	0	-0.018	-0.010	29.386	0.030	0.030	0.000	0.000	0.000	0.000
430	A	335	ALA	0	0.012	0.014	28.117	0.108	0.108	0.000	0.000	0.000	0.000
431	A	336	PHE	0	0.005	-0.011	22.642	-0.159	-0.159	0.000	0.000	0.000	0.000
432	A	337	GLN	0	0.001	0.002	27.975	-0.255	-0.255	0.000	0.000	0.000	0.000
433	A	338	GLU	-1	-0.925	-0.965	31.278	-8.563	-8.563	0.000	0.000	0.000	0.000
434	A	339	LEU	0	-0.092	-0.041	26.632	0.086	0.086	0.000	0.000	0.000	0.000
435	A	340	LEU	0	-0.054	-0.025	26.446	-0.192	-0.192	0.000	0.000	0.000	0.000
436	A	341	CYS	0	-0.074	-0.018	30.079	0.228	0.228	0.000	0.000	0.000	0.000
437	A	342	LEU	-1	-0.927	-0.960	31.055	-8.655	-8.655	0.000	0.000	0.000	0.000

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