FMO DATABASE

FMODB ID: 8NNRY

Calculation Name: 4Z32-A-Xray372

Preferred Name: Tyrosine-protein kinase JAK2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4Z32

Chain ID: A

ChEMBL ID: CHEMBL2971

UniProt ID: O60674

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	445
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8464270.671371
FMO2-HF: Nuclear repulsion	8281245.37029
FMO2-HF: Total energy	-183025.301081
FMO2-MP2: Total energy	-183554.179195

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:37:PRO)

Summations of interaction energy for fragment #1(A:37:PRO)

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.
-20.258	-9.116	8.412	-8.219	-11.335	-0.051

Interaction energy analysis for fragmet #1(A:37:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.008

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].
3	A	39	LEU	0	0.031	0.024	3.829	-2.887	0.062	-0.034	-1.655	-1.260	0.005
4	A	40	GLN	0	-0.027	-0.017	7.162	0.376	0.376	0.000	0.000	0.000	0.000
5	A	41	VAL	0	-0.005	-0.016	9.875	-0.105	-0.105	0.000	0.000	0.000	0.000
6	A	42	TYR	0	-0.008	-0.004	13.412	0.021	0.021	0.000	0.000	0.000	0.000
7	A	43	LEU	0	0.009	-0.002	16.327	-0.058	-0.058	0.000	0.000	0.000	0.000
8	A	44	TYR	0	0.015	-0.002	19.555	0.013	0.013	0.000	0.000	0.000	0.000
9	A	45	HIS	0	-0.069	-0.048	22.642	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	46	SER	0	0.033	0.024	21.268	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	47	LEU	0	-0.002	-0.017	23.336	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	48	GLY	0	-0.032	-0.005	23.801	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	49	LYS	1	0.934	0.964	18.629	-0.346	-0.346	0.000	0.000	0.000	0.000
14	A	50	SER	0	-0.065	-0.016	24.851	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	51	GLU	-1	-0.941	-0.968	24.313	0.202	0.202	0.000	0.000	0.000	0.000
16	A	52	ALA	0	-0.044	-0.020	21.394	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	53	ASP	-1	-0.854	-0.931	18.142	0.373	0.373	0.000	0.000	0.000	0.000
18	A	54	TYR	0	-0.041	-0.024	13.040	0.006	0.006	0.000	0.000	0.000	0.000
19	A	55	LEU	0	-0.009	0.002	13.837	0.007	0.007	0.000	0.000	0.000	0.000
20	A	56	THR	0	-0.003	-0.012	8.058	0.025	0.025	0.000	0.000	0.000	0.000
21	A	57	PHE	0	0.008	0.013	8.412	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	58	PRO	0	0.037	0.016	5.039	0.007	0.007	0.000	0.000	0.000	0.000
23	A	59	SER	0	-0.017	-0.014	2.691	-1.304	-0.310	0.243	-0.302	-0.935	0.000
24	A	60	GLY	0	0.024	0.010	3.781	0.271	0.477	0.010	-0.056	-0.160	0.000
25	A	61	GLU	-1	-0.915	-0.958	6.912	-0.645	-0.645	0.000	0.000	0.000	0.000
26	A	62	TYR	0	-0.018	-0.007	6.583	0.205	0.205	0.000	0.000	0.000	0.000
27	A	63	VAL	0	0.020	0.021	11.623	0.001	0.001	0.000	0.000	0.000	0.000
28	A	64	ALA	0	-0.009	-0.019	15.102	0.031	0.031	0.000	0.000	0.000	0.000
29	A	65	GLU	-1	-0.862	-0.955	16.332	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	66	GLU	-1	-0.871	-0.938	14.008	-0.183	-0.183	0.000	0.000	0.000	0.000
31	A	67	ILE	0	0.013	0.014	11.335	0.036	0.036	0.000	0.000	0.000	0.000
32	A	68	CYS	0	-0.038	-0.022	15.455	0.048	0.048	0.000	0.000	0.000	0.000
33	A	69	ILE	0	-0.018	0.001	19.022	0.024	0.024	0.000	0.000	0.000	0.000
34	A	70	ALA	0	0.001	0.007	16.238	0.017	0.017	0.000	0.000	0.000	0.000
35	A	71	ALA	0	0.038	0.012	17.826	0.027	0.027	0.000	0.000	0.000	0.000
36	A	72	SER	0	-0.036	-0.012	19.219	0.010	0.010	0.000	0.000	0.000	0.000
37	A	73	LYS	1	0.891	0.950	20.771	0.002	0.002	0.000	0.000	0.000	0.000
38	A	74	ALA	0	0.011	0.027	19.767	0.005	0.005	0.000	0.000	0.000	0.000
39	A	75	CYS	0	-0.062	-0.035	21.616	0.017	0.017	0.000	0.000	0.000	0.000
40	A	76	GLY	0	0.019	0.017	24.282	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	77	ILE	0	-0.080	-0.030	25.371	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	78	THR	0	0.048	0.011	26.595	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	79	PRO	0	-0.011	-0.019	27.669	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	80	VAL	0	-0.056	-0.027	28.751	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	81	TYR	0	-0.023	-0.014	30.153	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	82	HIS	0	-0.006	-0.003	21.895	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	83	ASN	0	0.045	0.018	25.865	0.004	0.004	0.000	0.000	0.000	0.000
48	A	84	MET	0	-0.027	-0.002	27.766	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	85	PHE	0	-0.025	-0.022	23.179	0.008	0.008	0.000	0.000	0.000	0.000
50	A	86	ALA	0	0.003	0.012	21.624	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	87	LEU	0	0.020	0.012	14.978	0.021	0.021	0.000	0.000	0.000	0.000
52	A	88	MET	0	-0.050	-0.006	18.004	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	89	SER	0	0.051	0.024	14.688	0.035	0.035	0.000	0.000	0.000	0.000
54	A	90	GLU	-1	-0.895	-0.967	14.060	0.372	0.372	0.000	0.000	0.000	0.000
55	A	91	THR	0	-0.034	-0.018	13.948	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	92	GLU	-1	-0.917	-0.971	16.174	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	93	ARG	1	0.851	0.941	18.261	-0.104	-0.104	0.000	0.000	0.000	0.000
58	A	94	ILE	0	0.005	0.010	18.870	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	95	TRP	0	-0.012	-0.017	18.781	0.005	0.005	0.000	0.000	0.000	0.000
60	A	96	TYR	0	-0.040	-0.034	13.026	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	97	PRO	0	-0.015	0.007	19.011	0.013	0.013	0.000	0.000	0.000	0.000
62	A	98	PRO	0	0.005	-0.016	19.630	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	99	ASN	0	0.000	-0.013	19.656	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	100	HIS	0	-0.005	0.000	13.036	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	101	VAL	0	0.029	0.024	12.432	0.022	0.022	0.000	0.000	0.000	0.000
66	A	102	PHE	0	-0.083	-0.046	9.302	0.022	0.022	0.000	0.000	0.000	0.000
67	A	103	HIS	0	0.078	0.036	8.304	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	104	ILE	0	-0.078	-0.009	2.221	-0.662	-0.488	1.364	-0.383	-1.155	0.000
69	A	105	ASP	-1	-0.769	-0.896	3.976	-2.057	-1.704	0.011	-0.171	-0.193	-0.001
70	A	106	GLU	-1	-0.918	-0.980	2.490	-5.913	-4.186	1.329	-1.290	-1.766	-0.017
71	A	107	SER	0	-0.049	-0.024	2.561	-5.527	-2.708	1.772	-1.773	-2.818	-0.017
72	A	108	THR	0	-0.070	-0.021	2.921	1.293	2.387	0.206	-0.334	-0.966	-0.002
73	A	109	ARG	1	0.989	1.005	2.321	-2.907	-2.163	3.512	-2.240	-2.016	-0.019
74	A	110	HIS	0	-0.012	0.007	4.376	-0.263	-0.181	-0.001	-0.015	-0.066	0.000
75	A	111	ASN	0	0.018	0.015	7.426	0.181	0.181	0.000	0.000	0.000	0.000
76	A	112	VAL	0	0.000	-0.010	10.570	-0.095	-0.095	0.000	0.000	0.000	0.000
77	A	113	LEU	0	-0.005	0.006	13.435	0.050	0.050	0.000	0.000	0.000	0.000
78	A	114	TYR	0	0.054	0.032	17.024	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	115	ARG	1	0.817	0.894	19.151	-0.066	-0.066	0.000	0.000	0.000	0.000
80	A	116	ILE	0	-0.002	0.002	22.633	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	117	ARG	1	0.768	0.883	24.479	0.022	0.022	0.000	0.000	0.000	0.000
82	A	118	PHE	0	-0.047	-0.006	26.493	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	119	TYR	0	-0.030	-0.034	30.169	0.006	0.006	0.000	0.000	0.000	0.000
84	A	120	PHE	0	0.043	0.001	32.920	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	121	PRO	0	-0.003	0.000	36.689	0.003	0.003	0.000	0.000	0.000	0.000
86	A	122	ARG	0	-0.036	0.052	38.788	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	123	TRP	0	-0.004	-0.004	36.560	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	124	TYR	0	-0.077	-0.051	39.533	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	125	CYS	0	-0.064	-0.026	42.017	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	126	SER	0	-0.001	-0.004	45.378	0.000	0.000	0.000	0.000	0.000	0.000
91	A	127	GLY	0	0.059	0.033	47.261	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	128	SER	0	-0.039	-0.034	45.924	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	129	ASN	0	0.021	-0.092	46.385	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	130	ARG	1	0.939	0.995	44.935	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	131	ALA	0	0.021	0.018	40.355	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	132	TYR	0	-0.005	0.012	41.418	0.002	0.002	0.000	0.000	0.000	0.000
97	A	133	ARG	1	0.868	0.943	33.135	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	134	HIS	0	0.057	0.031	40.575	0.002	0.002	0.000	0.000	0.000	0.000
99	A	135	GLY	0	0.011	-0.016	42.949	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	136	ILE	0	0.009	-0.003	43.697	0.001	0.001	0.000	0.000	0.000	0.000
101	A	137	SER	0	-0.066	-0.018	47.006	0.002	0.002	0.000	0.000	0.000	0.000
102	A	138	ARG	1	0.968	0.964	47.494	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	139	GLY	0	-0.029	-0.004	50.025	0.000	0.000	0.000	0.000	0.000	0.000
104	A	140	ALA	0	0.000	-0.001	48.807	0.001	0.001	0.000	0.000	0.000	0.000
105	A	141	GLU	-1	-0.927	-0.955	45.790	0.011	0.011	0.000	0.000	0.000	0.000
106	A	142	ALA	0	-0.020	-0.010	41.527	0.001	0.001	0.000	0.000	0.000	0.000
107	A	143	PRO	0	0.019	0.011	39.461	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	144	LEU	0	0.041	0.006	35.261	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	145	LEU	0	-0.001	-0.003	33.001	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	146	ASP	-1	-0.821	-0.899	32.684	0.043	0.043	0.000	0.000	0.000	0.000
111	A	147	ASP	-1	-0.847	-0.957	34.947	0.050	0.050	0.000	0.000	0.000	0.000
112	A	148	PHE	0	0.021	0.004	29.453	0.005	0.005	0.000	0.000	0.000	0.000
113	A	149	VAL	0	0.027	0.012	29.450	0.007	0.007	0.000	0.000	0.000	0.000
114	A	150	MET	0	-0.030	0.010	30.230	0.004	0.004	0.000	0.000	0.000	0.000
115	A	151	SER	0	-0.066	-0.037	30.406	0.004	0.004	0.000	0.000	0.000	0.000
116	A	152	TYR	0	0.022	0.004	21.301	0.014	0.014	0.000	0.000	0.000	0.000
117	A	153	LEU	0	0.008	0.009	27.459	0.006	0.006	0.000	0.000	0.000	0.000
118	A	154	PHE	0	-0.044	-0.029	29.739	0.003	0.003	0.000	0.000	0.000	0.000
119	A	155	ALA	0	-0.005	0.004	26.392	0.002	0.002	0.000	0.000	0.000	0.000
120	A	156	GLN	0	0.036	0.030	24.297	0.008	0.008	0.000	0.000	0.000	0.000
121	A	157	TRP	0	0.004	-0.013	26.327	0.003	0.003	0.000	0.000	0.000	0.000
122	A	158	ARG	1	0.903	0.947	29.505	-0.117	-0.117	0.000	0.000	0.000	0.000
123	A	159	HIS	0	-0.024	-0.002	22.332	0.014	0.014	0.000	0.000	0.000	0.000
124	A	160	ASP	-1	-0.767	-0.904	24.760	0.107	0.107	0.000	0.000	0.000	0.000
125	A	161	PHE	0	0.017	0.017	27.303	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	162	VAL	0	-0.035	-0.017	30.049	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	163	HIS	0	-0.025	-0.024	25.832	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	164	GLY	0	-0.066	-0.029	27.442	0.003	0.003	0.000	0.000	0.000	0.000
129	A	165	TRP	0	-0.002	0.000	21.150	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	166	ILE	0	0.005	0.017	26.659	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	167	LYS	1	0.896	0.957	29.689	-0.074	-0.074	0.000	0.000	0.000	0.000
132	A	168	VAL	0	0.078	0.036	32.711	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	169	PRO	0	0.044	0.032	36.331	0.002	0.002	0.000	0.000	0.000	0.000
134	A	170	VAL	0	0.039	0.014	38.493	0.002	0.002	0.000	0.000	0.000	0.000
135	A	171	THR	0	0.007	-0.004	41.051	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	172	HIS	0	-0.001	-0.036	44.287	0.002	0.002	0.000	0.000	0.000	0.000
137	A	173	GLU	-1	-0.851	-0.925	46.468	0.036	0.036	0.000	0.000	0.000	0.000
138	A	174	THR	0	0.042	0.023	40.946	0.001	0.001	0.000	0.000	0.000	0.000
139	A	175	GLN	0	-0.012	0.004	42.009	0.004	0.004	0.000	0.000	0.000	0.000
140	A	176	GLU	-1	-0.772	-0.878	43.401	0.048	0.048	0.000	0.000	0.000	0.000
141	A	177	GLU	-1	-0.871	-0.913	41.934	0.042	0.042	0.000	0.000	0.000	0.000
142	A	178	CYS	0	-0.066	-0.047	39.003	0.004	0.004	0.000	0.000	0.000	0.000
143	A	179	LEU	0	-0.076	-0.035	40.279	0.005	0.005	0.000	0.000	0.000	0.000
144	A	180	GLY	0	0.071	0.038	42.941	0.002	0.002	0.000	0.000	0.000	0.000
145	A	181	MET	0	0.003	0.006	36.284	0.000	0.000	0.000	0.000	0.000	0.000
146	A	182	ALA	0	0.016	0.005	38.605	0.004	0.004	0.000	0.000	0.000	0.000
147	A	183	VAL	0	-0.044	-0.017	39.650	0.003	0.003	0.000	0.000	0.000	0.000
148	A	184	LEU	0	0.001	-0.005	40.031	0.001	0.001	0.000	0.000	0.000	0.000
149	A	185	ASP	-1	-0.790	-0.913	34.781	0.098	0.098	0.000	0.000	0.000	0.000
150	A	186	MET	0	-0.042	0.008	37.344	0.003	0.003	0.000	0.000	0.000	0.000
151	A	187	MET	0	-0.045	-0.028	39.564	0.000	0.000	0.000	0.000	0.000	0.000
152	A	188	ARG	1	0.812	0.906	31.959	-0.106	-0.106	0.000	0.000	0.000	0.000
153	A	189	ILE	0	-0.006	0.010	33.930	0.002	0.002	0.000	0.000	0.000	0.000
154	A	190	ALA	0	-0.014	-0.005	37.103	0.001	0.001	0.000	0.000	0.000	0.000
155	A	191	LYS	1	0.831	0.909	39.982	-0.062	-0.062	0.000	0.000	0.000	0.000
156	A	192	GLU	-1	-0.834	-0.913	33.440	0.105	0.105	0.000	0.000	0.000	0.000
157	A	193	ASN	0	-0.006	0.008	34.272	0.002	0.002	0.000	0.000	0.000	0.000
158	A	194	ASP	-1	-0.872	-0.942	38.021	0.076	0.076	0.000	0.000	0.000	0.000
159	A	195	GLN	0	-0.028	0.007	39.571	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	196	THR	0	-0.036	-0.026	43.055	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	197	PRO	0	0.025	-0.013	43.649	0.003	0.003	0.000	0.000	0.000	0.000
162	A	198	LEU	0	-0.025	-0.017	44.346	0.002	0.002	0.000	0.000	0.000	0.000
163	A	199	ALA	0	0.035	0.030	44.300	0.001	0.001	0.000	0.000	0.000	0.000
164	A	200	ILE	0	0.069	0.036	38.815	0.003	0.003	0.000	0.000	0.000	0.000
165	A	201	TYR	0	-0.035	-0.043	41.155	0.001	0.001	0.000	0.000	0.000	0.000
166	A	202	ASN	0	-0.074	-0.049	43.403	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	203	SER	0	0.018	0.031	39.721	0.001	0.001	0.000	0.000	0.000	0.000
168	A	204	ILE	0	0.018	0.009	35.838	0.005	0.005	0.000	0.000	0.000	0.000
169	A	205	SER	0	-0.041	-0.003	38.970	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	206	TYR	0	0.086	0.012	38.589	0.004	0.004	0.000	0.000	0.000	0.000
171	A	207	LYS	1	0.830	0.899	38.621	-0.071	-0.071	0.000	0.000	0.000	0.000
172	A	208	THR	0	-0.023	-0.005	33.294	0.001	0.001	0.000	0.000	0.000	0.000
173	A	209	PHE	0	0.002	0.005	33.692	0.005	0.005	0.000	0.000	0.000	0.000
174	A	210	LEU	0	-0.032	0.007	35.632	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	211	PRO	0	0.070	0.048	33.191	0.006	0.006	0.000	0.000	0.000	0.000
176	A	212	LYS	1	0.937	0.953	26.876	-0.138	-0.138	0.000	0.000	0.000	0.000
177	A	213	CYS	0	-0.014	0.010	33.813	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	214	ILE	0	0.087	0.033	36.428	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	215	ARG	1	0.921	0.961	34.295	-0.099	-0.099	0.000	0.000	0.000	0.000
180	A	216	ALA	0	-0.014	-0.007	37.494	0.000	0.000	0.000	0.000	0.000	0.000
181	A	217	LYS	1	0.952	0.998	39.386	-0.046	-0.046	0.000	0.000	0.000	0.000
182	A	218	ILE	0	-0.044	-0.028	41.738	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	219	GLN	0	-0.029	-0.036	39.651	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	220	ASP	-1	-0.841	-0.902	42.845	0.055	0.055	0.000	0.000	0.000	0.000
185	A	221	TYR	0	-0.076	-0.016	45.295	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	222	HIS	0	0.127	0.049	48.417	0.002	0.002	0.000	0.000	0.000	0.000
187	A	223	ILE	0	0.021	-0.004	50.012	0.001	0.001	0.000	0.000	0.000	0.000
188	A	224	LEU	0	0.026	-0.003	51.068	0.001	0.001	0.000	0.000	0.000	0.000
189	A	225	THR	0	0.003	0.000	50.390	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	226	ARG	1	0.925	0.976	45.516	-0.056	-0.056	0.000	0.000	0.000	0.000
191	A	227	LYS	1	0.921	0.961	48.508	-0.047	-0.047	0.000	0.000	0.000	0.000
192	A	228	ARG	1	0.995	1.003	50.974	-0.037	-0.037	0.000	0.000	0.000	0.000
193	A	229	ILE	0	0.011	0.019	45.994	0.000	0.000	0.000	0.000	0.000	0.000
194	A	230	ARG	1	0.964	0.988	45.600	-0.062	-0.062	0.000	0.000	0.000	0.000
195	A	231	TYR	0	0.019	0.006	48.092	0.001	0.001	0.000	0.000	0.000	0.000
196	A	232	ARG	1	0.801	0.865	48.752	-0.044	-0.044	0.000	0.000	0.000	0.000
197	A	233	PHE	0	-0.016	-0.002	42.026	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	234	ARG	1	0.957	0.986	47.742	-0.052	-0.052	0.000	0.000	0.000	0.000
199	A	235	ARG	1	0.953	0.971	49.192	-0.041	-0.041	0.000	0.000	0.000	0.000
200	A	236	PHE	0	0.026	0.024	47.556	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	237	ILE	0	0.009	0.003	43.850	0.000	0.000	0.000	0.000	0.000	0.000
202	A	238	GLN	0	-0.013	-0.023	47.932	0.001	0.001	0.000	0.000	0.000	0.000
203	A	239	GLN	0	-0.009	0.011	51.402	0.000	0.000	0.000	0.000	0.000	0.000
204	A	240	PHE	0	-0.008	0.000	47.966	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	241	SER	0	-0.031	-0.019	48.723	0.001	0.001	0.000	0.000	0.000	0.000
206	A	242	GLN	0	0.041	0.022	49.554	0.000	0.000	0.000	0.000	0.000	0.000
207	A	243	CYS	0	-0.051	-0.007	47.177	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	244	LYS	1	1.015	0.988	48.161	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	245	ALA	0	-0.015	0.007	44.960	0.001	0.001	0.000	0.000	0.000	0.000
210	A	246	THR	0	0.076	0.035	41.501	0.004	0.004	0.000	0.000	0.000	0.000
211	A	247	ALA	0	0.096	0.036	37.182	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	248	ARG	1	0.878	0.946	35.749	-0.058	-0.058	0.000	0.000	0.000	0.000
213	A	249	ASN	0	0.037	0.015	38.479	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	250	LEU	0	-0.011	0.000	39.745	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	251	LYS	1	0.943	0.981	32.273	-0.092	-0.092	0.000	0.000	0.000	0.000
216	A	252	LEU	0	0.037	0.016	36.887	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	253	LYS	1	0.935	0.961	38.907	-0.045	-0.045	0.000	0.000	0.000	0.000
218	A	254	TYR	0	0.009	0.012	33.754	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	255	LEU	0	0.020	0.004	32.759	0.000	0.000	0.000	0.000	0.000	0.000
220	A	256	ILE	0	0.007	0.015	36.713	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	257	ASN	0	-0.002	-0.005	40.171	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	258	LEU	0	-0.010	-0.005	32.821	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	259	GLU	-1	-0.798	-0.872	36.934	0.029	0.029	0.000	0.000	0.000	0.000
224	A	260	THR	0	-0.053	-0.034	37.857	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	261	LEU	0	-0.018	0.015	38.209	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	262	GLN	0	-0.060	-0.064	35.116	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	263	SER	0	0.070	0.043	36.116	0.001	0.001	0.000	0.000	0.000	0.000
228	A	264	ALA	0	-0.033	-0.023	32.145	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	265	PHE	0	-0.008	-0.011	30.069	0.003	0.003	0.000	0.000	0.000	0.000
230	A	266	TYR	0	-0.047	-0.020	31.030	0.000	0.000	0.000	0.000	0.000	0.000
231	A	267	THR	0	-0.078	-0.024	32.628	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	268	GLU	-1	-0.785	-0.895	27.407	0.003	0.003	0.000	0.000	0.000	0.000
233	A	269	LYS	1	0.932	0.959	30.904	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	270	PHE	0	0.042	0.021	27.176	0.000	0.000	0.000	0.000	0.000	0.000
235	A	271	GLU	-1	-0.864	-0.900	31.474	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	272	VAL	0	-0.017	0.013	32.521	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	285	PHE	0	0.040	0.003	37.900	0.000	0.000	0.000	0.000	0.000	0.000
238	A	286	ALA	0	-0.071	-0.042	38.382	0.003	0.003	0.000	0.000	0.000	0.000
239	A	287	THR	0	-0.005	0.014	35.105	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	288	ILE	0	0.016	-0.009	34.840	0.001	0.001	0.000	0.000	0.000	0.000
241	A	289	ILE	0	-0.040	-0.033	34.480	0.002	0.002	0.000	0.000	0.000	0.000
242	A	290	ILE	0	0.011	0.014	32.115	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	291	THR	0	-0.027	-0.019	33.875	0.004	0.004	0.000	0.000	0.000	0.000
244	A	292	GLY	0	0.085	0.045	35.678	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	293	ASN	0	-0.031	-0.040	36.443	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	294	GLY	0	0.016	0.011	39.803	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	295	GLY	0	0.023	0.030	38.263	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	296	ILE	0	0.014	-0.001	36.175	0.001	0.001	0.000	0.000	0.000	0.000
249	A	297	GLN	0	0.006	-0.007	38.493	0.001	0.001	0.000	0.000	0.000	0.000
250	A	298	TRP	0	0.013	0.003	38.775	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	299	SER	0	0.029	0.013	40.650	0.002	0.002	0.000	0.000	0.000	0.000
252	A	300	ARG	1	0.964	0.983	40.804	0.008	0.008	0.000	0.000	0.000	0.000
253	A	301	GLY	0	-0.027	-0.021	37.271	0.003	0.003	0.000	0.000	0.000	0.000
254	A	314	LEU	0	-0.012	0.006	41.338	0.001	0.001	0.000	0.000	0.000	0.000
255	A	315	GLN	0	-0.027	-0.022	44.409	0.001	0.001	0.000	0.000	0.000	0.000
256	A	316	LEU	0	0.012	0.005	42.720	0.000	0.000	0.000	0.000	0.000	0.000
257	A	317	TYR	0	-0.024	-0.005	40.288	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	318	CYS	0	-0.085	-0.058	40.726	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	319	ASP	-1	-0.750	-0.855	40.976	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	320	PHE	0	0.015	-0.003	34.968	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	321	PRO	0	-0.012	-0.023	38.872	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	322	ASN	0	-0.036	-0.009	41.325	0.000	0.000	0.000	0.000	0.000	0.000
263	A	323	ILE	0	-0.006	0.002	37.018	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	324	ILE	0	-0.048	-0.009	39.838	0.001	0.001	0.000	0.000	0.000	0.000
265	A	325	ASP	-1	-0.861	-0.943	36.134	-0.058	-0.058	0.000	0.000	0.000	0.000
266	A	326	VAL	0	-0.068	-0.034	32.762	0.004	0.004	0.000	0.000	0.000	0.000
267	A	327	SER	0	-0.004	0.004	32.720	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	328	ILE	0	-0.007	-0.010	27.389	0.005	0.005	0.000	0.000	0.000	0.000
269	A	329	LYS	1	0.965	0.995	30.987	0.062	0.062	0.000	0.000	0.000	0.000
270	A	339	SER	0	-0.019	-0.007	28.277	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	340	ARG	1	0.901	0.948	24.860	0.123	0.123	0.000	0.000	0.000	0.000
272	A	341	VAL	0	0.071	0.044	30.201	0.005	0.005	0.000	0.000	0.000	0.000
273	A	342	VAL	0	-0.025	-0.020	30.412	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	343	THR	0	-0.007	0.000	33.506	0.004	0.004	0.000	0.000	0.000	0.000
275	A	344	ILE	0	-0.034	-0.015	35.444	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	345	HIS	0	0.034	0.015	38.039	0.005	0.005	0.000	0.000	0.000	0.000
277	A	346	LYS	1	0.898	0.960	40.971	0.021	0.021	0.000	0.000	0.000	0.000
278	A	347	GLN	0	-0.012	-0.030	43.440	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	348	ASP	-1	-0.927	-0.961	45.887	-0.022	-0.022	0.000	0.000	0.000	0.000
280	A	349	GLY	0	0.053	0.034	46.745	0.000	0.000	0.000	0.000	0.000	0.000
281	A	350	LYS	1	0.892	0.960	46.483	0.018	0.018	0.000	0.000	0.000	0.000
282	A	351	ASN	0	0.049	0.009	41.896	0.001	0.001	0.000	0.000	0.000	0.000
283	A	352	LEU	0	-0.060	-0.022	38.718	0.002	0.002	0.000	0.000	0.000	0.000
284	A	353	GLU	-1	-0.933	-0.968	38.537	-0.046	-0.046	0.000	0.000	0.000	0.000
285	A	354	ILE	0	-0.029	-0.015	33.474	0.004	0.004	0.000	0.000	0.000	0.000
286	A	355	GLU	-1	-0.912	-0.951	33.425	-0.056	-0.056	0.000	0.000	0.000	0.000
287	A	356	LEU	0	-0.011	-0.006	28.749	0.004	0.004	0.000	0.000	0.000	0.000
288	A	357	SER	0	0.035	0.003	27.328	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	358	SER	0	0.016	0.002	23.651	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	359	LEU	0	0.039	0.011	20.554	0.006	0.006	0.000	0.000	0.000	0.000
291	A	360	ARG	1	0.994	0.996	15.756	0.174	0.174	0.000	0.000	0.000	0.000
292	A	361	GLU	-1	-0.840	-0.914	21.774	-0.030	-0.030	0.000	0.000	0.000	0.000
293	A	362	ALA	0	0.014	0.003	24.875	0.006	0.006	0.000	0.000	0.000	0.000
294	A	363	LEU	0	0.037	0.008	21.332	0.005	0.005	0.000	0.000	0.000	0.000
295	A	364	SER	0	0.022	0.031	22.975	0.007	0.007	0.000	0.000	0.000	0.000
296	A	365	PHE	0	0.037	0.018	24.504	0.008	0.008	0.000	0.000	0.000	0.000
297	A	366	VAL	0	0.029	0.007	28.028	0.005	0.005	0.000	0.000	0.000	0.000
298	A	367	SER	0	-0.011	-0.023	24.723	0.001	0.001	0.000	0.000	0.000	0.000
299	A	368	LEU	0	-0.068	-0.008	26.928	0.005	0.005	0.000	0.000	0.000	0.000
300	A	369	ILE	0	0.022	0.001	28.964	0.005	0.005	0.000	0.000	0.000	0.000
301	A	370	ASP	-1	-0.794	-0.915	29.076	-0.054	-0.054	0.000	0.000	0.000	0.000
302	A	371	GLY	0	-0.017	-0.013	29.285	0.001	0.001	0.000	0.000	0.000	0.000
303	A	372	TYR	0	0.041	0.015	30.049	0.006	0.006	0.000	0.000	0.000	0.000
304	A	373	TYR	0	0.003	0.023	33.312	0.003	0.003	0.000	0.000	0.000	0.000
305	A	374	ARG	1	0.885	0.966	28.334	0.048	0.048	0.000	0.000	0.000	0.000
306	A	375	LEU	0	-0.036	-0.014	31.185	0.003	0.003	0.000	0.000	0.000	0.000
307	A	376	THR	0	-0.071	-0.053	35.112	0.003	0.003	0.000	0.000	0.000	0.000
308	A	377	ALA	0	-0.040	-0.007	37.907	0.001	0.001	0.000	0.000	0.000	0.000
309	A	378	ASP	-1	-0.850	-0.954	37.571	-0.030	-0.030	0.000	0.000	0.000	0.000
310	A	379	ALA	0	-0.001	0.000	34.734	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	380	HIS	0	-0.007	-0.013	33.405	0.000	0.000	0.000	0.000	0.000	0.000
312	A	381	HIS	0	0.039	0.046	33.972	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	382	TYR	0	-0.038	-0.036	30.428	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	383	LEU	0	0.009	0.009	32.193	0.000	0.000	0.000	0.000	0.000	0.000
315	A	384	CYS	0	0.019	0.019	29.478	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	385	LYS	1	0.981	0.977	28.563	0.083	0.083	0.000	0.000	0.000	0.000
317	A	386	GLU	-1	-0.916	-0.966	25.395	-0.118	-0.118	0.000	0.000	0.000	0.000
318	A	387	VAL	0	-0.027	-0.005	23.885	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	388	ALA	0	-0.021	0.001	24.693	0.005	0.005	0.000	0.000	0.000	0.000
320	A	389	PRO	0	-0.021	-0.014	23.586	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	390	PRO	0	0.060	0.024	20.288	0.005	0.005	0.000	0.000	0.000	0.000
322	A	391	ALA	0	0.057	0.038	23.517	0.003	0.003	0.000	0.000	0.000	0.000
323	A	392	VAL	0	-0.061	-0.031	25.705	0.007	0.007	0.000	0.000	0.000	0.000
324	A	393	LEU	0	0.004	-0.006	25.527	0.005	0.005	0.000	0.000	0.000	0.000
325	A	394	GLU	-1	-0.885	-0.938	24.767	-0.094	-0.094	0.000	0.000	0.000	0.000
326	A	395	ASN	0	-0.036	-0.034	28.424	0.002	0.002	0.000	0.000	0.000	0.000
327	A	396	ILE	0	-0.017	0.001	31.229	0.004	0.004	0.000	0.000	0.000	0.000
328	A	397	GLN	0	-0.007	0.000	29.729	0.007	0.007	0.000	0.000	0.000	0.000
329	A	398	SER	0	-0.035	-0.016	31.973	0.003	0.003	0.000	0.000	0.000	0.000
330	A	399	ASN	0	-0.060	-0.029	34.534	0.005	0.005	0.000	0.000	0.000	0.000
331	A	400	CYS	0	-0.029	-0.003	32.912	0.006	0.006	0.000	0.000	0.000	0.000
332	A	401	HIS	0	0.018	0.009	34.429	0.001	0.001	0.000	0.000	0.000	0.000
333	A	402	GLY	0	0.083	0.025	32.232	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	403	PRO	0	-0.015	0.013	30.627	0.001	0.001	0.000	0.000	0.000	0.000
335	A	404	ILE	0	-0.014	-0.014	33.463	0.004	0.004	0.000	0.000	0.000	0.000
336	A	405	SER	0	-0.008	-0.026	37.232	0.001	0.001	0.000	0.000	0.000	0.000
337	A	406	MET	0	0.006	-0.014	39.581	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	407	ASP	-1	-0.861	-0.926	41.931	0.002	0.002	0.000	0.000	0.000	0.000
339	A	408	PHE	0	-0.086	-0.037	41.676	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	409	ALA	0	0.005	0.003	41.194	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	410	ILE	0	0.034	0.022	43.032	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	411	SER	0	-0.045	-0.026	46.501	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	412	LYS	1	0.798	0.906	41.685	0.021	0.021	0.000	0.000	0.000	0.000
344	A	413	LEU	0	0.007	0.014	45.610	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	414	LYS	1	0.959	0.994	48.468	0.003	0.003	0.000	0.000	0.000	0.000
346	A	415	LYS	1	0.910	0.951	47.398	0.013	0.013	0.000	0.000	0.000	0.000
347	A	416	ALA	0	-0.045	-0.014	48.974	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	417	GLY	0	0.020	0.019	51.111	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	418	ASN	0	-0.016	-0.034	51.740	0.001	0.001	0.000	0.000	0.000	0.000
350	A	419	GLN	0	0.022	0.021	51.612	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	420	THR	0	0.067	0.029	50.977	0.000	0.000	0.000	0.000	0.000	0.000
352	A	421	GLY	0	0.054	0.025	49.158	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	422	LEU	0	-0.077	-0.034	46.682	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	423	TYR	0	0.041	0.009	40.031	0.002	0.002	0.000	0.000	0.000	0.000
355	A	424	VAL	0	-0.047	-0.023	40.083	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	425	LEU	0	0.056	0.036	34.739	0.002	0.002	0.000	0.000	0.000	0.000
357	A	426	ARG	1	0.885	0.955	35.469	0.009	0.009	0.000	0.000	0.000	0.000
358	A	427	CYS	0	0.039	0.041	30.554	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	428	SER	0	0.012	0.003	31.225	0.005	0.005	0.000	0.000	0.000	0.000
360	A	429	PRO	0	-0.019	-0.017	31.408	0.000	0.000	0.000	0.000	0.000	0.000
361	A	430	LYS	1	0.927	0.962	32.016	-0.012	-0.012	0.000	0.000	0.000	0.000
362	A	431	ASP	-1	-0.874	-0.938	28.454	0.018	0.018	0.000	0.000	0.000	0.000
363	A	432	PHE	0	0.064	0.013	24.309	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	433	ASN	0	-0.013	0.008	22.126	0.003	0.003	0.000	0.000	0.000	0.000
365	A	434	LYS	1	0.934	0.965	26.210	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	435	TYR	0	0.039	0.023	27.516	0.000	0.000	0.000	0.000	0.000	0.000
367	A	436	PHE	0	-0.066	-0.045	32.776	0.003	0.003	0.000	0.000	0.000	0.000
368	A	437	LEU	0	0.031	0.019	36.586	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	438	THR	0	-0.070	-0.017	39.472	0.002	0.002	0.000	0.000	0.000	0.000
370	A	439	PHE	0	0.095	0.028	42.511	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	440	ALA	0	-0.028	-0.024	46.074	0.002	0.002	0.000	0.000	0.000	0.000
372	A	441	VAL	0	-0.018	-0.010	49.737	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	442	GLU	-1	-0.912	-0.956	52.200	-0.007	-0.007	0.000	0.000	0.000	0.000
374	A	443	ARG	1	0.897	0.941	52.287	0.002	0.002	0.000	0.000	0.000	0.000
375	A	444	GLU	-1	-0.913	-0.955	57.637	0.000	0.000	0.000	0.000	0.000	0.000
376	A	445	ASN	0	-0.015	-0.013	60.661	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	446	VAL	0	-0.028	0.009	55.711	0.000	0.000	0.000	0.000	0.000	0.000
378	A	447	ILE	0	0.022	0.013	53.086	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	448	GLU	-1	-0.905	-0.957	51.198	0.000	0.000	0.000	0.000	0.000	0.000
380	A	449	TYR	0	-0.021	-0.017	46.923	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	450	LYS	1	0.917	0.967	45.667	0.005	0.005	0.000	0.000	0.000	0.000
382	A	451	HIS	0	0.041	-0.008	40.425	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	452	CYS	0	0.004	0.022	39.572	0.001	0.001	0.000	0.000	0.000	0.000
384	A	453	LEU	0	0.002	0.009	34.046	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	454	ILE	0	0.014	0.003	31.453	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	455	THR	0	-0.007	-0.017	29.242	0.004	0.004	0.000	0.000	0.000	0.000
387	A	456	LYS	1	0.941	0.982	23.158	0.072	0.072	0.000	0.000	0.000	0.000
388	A	457	ASN	0	-0.010	-0.011	24.626	0.015	0.015	0.000	0.000	0.000	0.000
389	A	458	GLU	-1	-0.947	-0.976	17.014	-0.094	-0.094	0.000	0.000	0.000	0.000
390	A	459	ASN	0	0.019	0.008	19.290	0.000	0.000	0.000	0.000	0.000	0.000
391	A	460	GLU	-1	-0.958	-0.985	18.858	-0.152	-0.152	0.000	0.000	0.000	0.000
392	A	461	GLU	-1	-0.927	-0.940	22.877	-0.089	-0.089	0.000	0.000	0.000	0.000
393	A	462	TYR	0	-0.042	-0.031	26.164	0.008	0.008	0.000	0.000	0.000	0.000
394	A	463	ASN	0	-0.042	-0.048	29.163	0.003	0.003	0.000	0.000	0.000	0.000
395	A	464	LEU	0	-0.016	0.009	32.091	0.004	0.004	0.000	0.000	0.000	0.000
396	A	465	SER	0	0.007	-0.002	35.485	0.001	0.001	0.000	0.000	0.000	0.000
397	A	466	GLY	0	0.041	0.019	36.696	0.001	0.001	0.000	0.000	0.000	0.000
398	A	467	THR	0	-0.090	-0.046	37.248	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	468	LYS	1	1.013	0.988	35.772	0.027	0.027	0.000	0.000	0.000	0.000
400	A	469	LYS	1	0.902	0.960	34.559	0.038	0.038	0.000	0.000	0.000	0.000
401	A	470	ASN	0	0.004	0.013	29.630	0.002	0.002	0.000	0.000	0.000	0.000
402	A	471	PHE	0	-0.008	-0.017	30.540	0.001	0.001	0.000	0.000	0.000	0.000
403	A	472	SER	0	0.100	0.067	27.238	0.000	0.000	0.000	0.000	0.000	0.000
404	A	473	SER	0	0.036	0.008	26.857	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	474	LEU	0	0.028	-0.005	29.298	0.006	0.006	0.000	0.000	0.000	0.000
406	A	475	LYS	1	0.953	0.970	31.909	0.065	0.065	0.000	0.000	0.000	0.000
407	A	476	ASP	-1	-0.855	-0.914	31.766	-0.075	-0.075	0.000	0.000	0.000	0.000
408	A	477	LEU	0	-0.042	-0.006	33.302	0.004	0.004	0.000	0.000	0.000	0.000
409	A	478	LEU	0	-0.035	-0.038	35.320	0.004	0.004	0.000	0.000	0.000	0.000
410	A	479	ASN	0	-0.022	-0.012	37.693	0.002	0.002	0.000	0.000	0.000	0.000
411	A	480	CYS	0	-0.014	0.016	38.090	0.002	0.002	0.000	0.000	0.000	0.000
412	A	481	TYR	0	-0.005	-0.013	37.114	0.003	0.003	0.000	0.000	0.000	0.000
413	A	482	GLN	0	0.014	0.016	41.498	0.004	0.004	0.000	0.000	0.000	0.000
414	A	483	MET	0	-0.087	-0.049	43.699	0.000	0.000	0.000	0.000	0.000	0.000
415	A	484	GLU	-1	-0.923	-0.932	43.894	-0.029	-0.029	0.000	0.000	0.000	0.000
416	A	485	THR	0	-0.053	-0.047	46.369	0.002	0.002	0.000	0.000	0.000	0.000
417	A	486	VAL	0	0.008	0.014	41.796	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	487	ARG	1	0.928	0.963	44.954	0.016	0.016	0.000	0.000	0.000	0.000
419	A	488	SER	0	0.023	-0.001	43.841	0.000	0.000	0.000	0.000	0.000	0.000
420	A	489	ASP	-1	-0.914	-0.954	46.031	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	490	ASN	0	-0.030	-0.016	48.433	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	491	ILE	0	-0.044	-0.004	49.332	0.000	0.000	0.000	0.000	0.000	0.000
423	A	492	ILE	0	-0.004	-0.011	48.944	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	493	PHE	0	0.012	0.000	47.066	0.000	0.000	0.000	0.000	0.000	0.000
425	A	494	GLN	0	0.027	0.023	47.193	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	495	PHE	0	-0.011	-0.002	41.342	0.001	0.001	0.000	0.000	0.000	0.000
427	A	496	THR	0	-0.017	-0.010	45.303	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	497	LYS	1	0.966	0.985	45.363	0.023	0.023	0.000	0.000	0.000	0.000
429	A	498	CYS	0	0.034	0.026	40.984	0.001	0.001	0.000	0.000	0.000	0.000
430	A	499	CYS	0	-0.045	-0.017	43.000	0.000	0.000	0.000	0.000	0.000	0.000
431	A	500	PRO	0	0.027	0.018	40.581	0.000	0.000	0.000	0.000	0.000	0.000
432	A	501	PRO	0	-0.027	-0.029	36.807	0.004	0.004	0.000	0.000	0.000	0.000
433	A	502	LYS	1	0.912	0.964	39.946	0.021	0.021	0.000	0.000	0.000	0.000
434	A	503	PRO	0	0.129	0.066	40.796	0.001	0.001	0.000	0.000	0.000	0.000
435	A	504	LYS	1	0.912	0.951	41.159	0.028	0.028	0.000	0.000	0.000	0.000
436	A	505	ASP	-1	-0.963	-0.968	42.140	-0.015	-0.015	0.000	0.000	0.000	0.000
437	A	506	LYS	1	0.977	0.987	41.751	0.008	0.008	0.000	0.000	0.000	0.000
438	A	507	SER	0	0.033	0.007	39.040	0.000	0.000	0.000	0.000	0.000	0.000
439	A	508	ASN	0	0.053	0.030	37.083	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	509	LEU	0	0.007	0.000	33.293	0.003	0.003	0.000	0.000	0.000	0.000
441	A	510	LEU	0	-0.028	0.012	35.787	0.000	0.000	0.000	0.000	0.000	0.000
442	A	511	VAL	0	-0.017	-0.017	36.681	0.003	0.003	0.000	0.000	0.000	0.000
443	A	512	PHE	0	-0.049	-0.009	39.633	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	513	ARG	1	0.844	0.892	39.704	0.006	0.006	0.000	0.000	0.000	0.000
445	A	514	THR	0	0.012	0.018	43.808	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:PRO)