FMO DATABASE

FMODB ID: N22KQ

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	OptHSide
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8473329.154515
FMO2-HF: Nuclear repulsion	8290301.754968
FMO2-HF: Total energy	-183027.399546
FMO2-MP2: Total energy	-183556.480564

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.
-19.768	-9.026	8.837	-8.162	-11.415	-0.052

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 : -0.061 / q_NPA : -0.012

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	0.040	0.026	3.829	-2.490	0.301	-0.034	-1.552	-1.205	0.004
4	A	40	GLN	0	-0.046	-0.018	7.175	0.375	0.375	0.000	0.000	0.000	0.000
5	A	41	VAL	0	0.008	-0.013	9.879	-0.085	-0.085	0.000	0.000	0.000	0.000
6	A	42	TYR	0	-0.018	-0.006	13.419	0.013	0.013	0.000	0.000	0.000	0.000
7	A	43	LEU	0	0.006	-0.003	16.329	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	44	TYR	0	0.025	0.002	19.559	0.012	0.012	0.000	0.000	0.000	0.000
9	A	45	HIS	0	-0.085	-0.055	22.643	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	46	SER	0	0.029	0.024	21.271	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	47	LEU	0	-0.001	-0.017	23.336	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	48	GLY	0	-0.033	-0.009	23.305	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	49	LYS	1	0.929	0.948	17.975	-0.324	-0.324	0.000	0.000	0.000	0.000
14	A	50	SER	0	-0.068	-0.017	24.457	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	51	GLU	-1	-0.932	-0.967	24.213	0.200	0.200	0.000	0.000	0.000	0.000
16	A	52	ALA	0	-0.046	-0.020	21.443	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	53	ASP	-1	-0.831	-0.902	17.850	0.352	0.352	0.000	0.000	0.000	0.000
18	A	54	TYR	0	-0.058	-0.048	13.152	0.009	0.009	0.000	0.000	0.000	0.000
19	A	55	LEU	0	-0.023	0.002	13.837	0.001	0.001	0.000	0.000	0.000	0.000
20	A	56	THR	0	0.005	-0.008	7.698	0.046	0.046	0.000	0.000	0.000	0.000
21	A	57	PHE	0	-0.001	0.004	8.410	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	58	PRO	0	0.040	0.020	4.911	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	59	SER	0	-0.022	-0.009	2.448	-1.231	-0.253	0.493	-0.357	-1.113	-0.001
24	A	60	GLY	0	0.036	0.014	3.801	0.238	0.480	0.011	-0.066	-0.186	0.000
25	A	61	GLU	-1	-0.906	-0.952	6.909	-0.632	-0.632	0.000	0.000	0.000	0.000
26	A	62	TYR	0	-0.041	-0.033	6.517	0.222	0.222	0.000	0.000	0.000	0.000
27	A	63	VAL	0	0.007	0.011	11.597	0.012	0.012	0.000	0.000	0.000	0.000
28	A	64	ALA	0	0.000	-0.017	15.071	0.029	0.029	0.000	0.000	0.000	0.000
29	A	65	GLU	-1	-0.831	-0.927	16.294	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	66	GLU	-1	-0.830	-0.919	13.738	-0.241	-0.241	0.000	0.000	0.000	0.000
31	A	67	ILE	0	0.013	0.013	11.329	0.034	0.034	0.000	0.000	0.000	0.000
32	A	68	CYS	0	-0.069	-0.040	15.431	0.049	0.049	0.000	0.000	0.000	0.000
33	A	69	ILE	0	-0.016	-0.004	18.995	0.024	0.024	0.000	0.000	0.000	0.000
34	A	70	ALA	0	-0.010	0.002	16.189	0.017	0.017	0.000	0.000	0.000	0.000
35	A	71	ALA	0	0.043	0.015	17.747	0.026	0.026	0.000	0.000	0.000	0.000
36	A	72	SER	0	-0.033	-0.015	19.201	0.011	0.011	0.000	0.000	0.000	0.000
37	A	73	LYS	1	0.881	0.940	20.881	0.036	0.036	0.000	0.000	0.000	0.000
38	A	74	ALA	0	0.007	0.024	19.748	0.005	0.005	0.000	0.000	0.000	0.000
39	A	75	CYS	0	-0.064	-0.037	21.610	0.020	0.020	0.000	0.000	0.000	0.000
40	A	76	GLY	0	0.018	0.018	24.282	0.000	0.000	0.000	0.000	0.000	0.000
41	A	77	ILE	0	-0.073	-0.027	25.499	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	78	THR	0	0.055	0.013	26.579	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	79	PRO	0	-0.012	-0.018	27.573	0.000	0.000	0.000	0.000	0.000	0.000
44	A	80	VAL	0	-0.056	-0.025	28.732	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	81	TYR	0	-0.025	-0.018	30.142	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	82	HIS	0	-0.013	-0.004	21.861	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	83	ASN	0	0.048	0.014	25.834	0.006	0.006	0.000	0.000	0.000	0.000
48	A	84	MET	0	-0.009	0.013	27.733	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	85	PHE	0	-0.048	-0.030	23.211	0.009	0.009	0.000	0.000	0.000	0.000
50	A	86	ALA	0	0.010	0.015	21.640	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	87	LEU	0	0.021	0.017	15.012	0.022	0.022	0.000	0.000	0.000	0.000
52	A	88	MET	0	-0.042	-0.006	18.009	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	89	SER	0	0.061	0.028	14.735	0.035	0.035	0.000	0.000	0.000	0.000
54	A	90	GLU	-1	-0.853	-0.923	13.891	0.451	0.451	0.000	0.000	0.000	0.000
55	A	91	THR	0	-0.039	-0.024	13.917	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	92	GLU	-1	-0.924	-0.968	16.173	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	93	ARG	1	0.808	0.894	18.265	-0.140	-0.140	0.000	0.000	0.000	0.000
58	A	94	ILE	0	0.012	0.010	18.878	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	95	TRP	0	-0.039	-0.020	18.793	0.006	0.006	0.000	0.000	0.000	0.000
60	A	96	TYR	0	-0.021	-0.034	12.971	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	97	PRO	0	-0.014	0.008	19.098	0.011	0.011	0.000	0.000	0.000	0.000
62	A	98	PRO	0	0.006	-0.017	19.585	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	99	ASN	0	-0.008	-0.026	19.618	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	100	HIS	0	-0.021	-0.006	13.350	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	101	VAL	0	0.028	0.023	12.361	0.018	0.018	0.000	0.000	0.000	0.000
66	A	102	PHE	0	-0.081	-0.045	9.314	0.032	0.032	0.000	0.000	0.000	0.000
67	A	103	HIS	0	0.064	0.031	8.265	-0.071	-0.071	0.000	0.000	0.000	0.000
68	A	104	ILE	0	-0.077	-0.013	2.140	-0.488	-0.529	1.814	-0.486	-1.287	0.000
69	A	105	ASP	-1	-0.770	-0.887	3.940	-2.190	-1.828	0.013	-0.177	-0.198	-0.001
70	A	106	GLU	-1	-0.902	-0.972	2.517	-5.844	-4.085	1.219	-1.261	-1.717	-0.016
71	A	107	SER	0	-0.053	-0.023	2.485	-5.781	-2.986	1.701	-1.777	-2.719	-0.018
72	A	108	THR	0	-0.074	-0.028	2.947	1.791	2.835	0.197	-0.312	-0.929	-0.002
73	A	109	ARG	1	0.975	0.994	2.333	-2.950	-2.217	3.424	-2.158	-1.998	-0.018
74	A	110	HIS	0	-0.016	0.012	4.370	-0.379	-0.300	-0.001	-0.016	-0.063	0.000
75	A	111	ASN	0	-0.006	-0.008	7.432	0.165	0.165	0.000	0.000	0.000	0.000
76	A	112	VAL	0	0.010	-0.004	10.572	-0.097	-0.097	0.000	0.000	0.000	0.000
77	A	113	LEU	0	-0.019	-0.002	13.443	0.044	0.044	0.000	0.000	0.000	0.000
78	A	114	TYR	0	0.071	0.049	17.031	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	115	ARG	1	0.828	0.901	19.161	-0.082	-0.082	0.000	0.000	0.000	0.000
80	A	116	ILE	0	-0.002	0.000	22.643	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	117	ARG	1	0.728	0.843	24.414	0.013	0.013	0.000	0.000	0.000	0.000
82	A	118	PHE	0	-0.053	-0.008	26.325	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	119	TYR	0	-0.046	-0.057	30.184	0.005	0.005	0.000	0.000	0.000	0.000
84	A	120	PHE	0	0.044	0.006	32.933	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	121	PRO	0	-0.001	0.001	36.702	0.002	0.002	0.000	0.000	0.000	0.000
86	A	122	ARG	0	-0.034	-0.028	38.799	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	123	TRP	0	0.003	0.008	36.596	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	124	TYR	0	-0.085	-0.058	39.582	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	125	CYS	0	-0.074	-0.023	42.027	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	126	SER	0	0.018	0.004	45.388	0.000	0.000	0.000	0.000	0.000	0.000
91	A	127	GLY	0	0.077	0.036	47.469	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	128	SER	0	-0.015	-0.024	45.695	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	129	ASN	0	0.055	0.022	46.595	0.000	0.000	0.000	0.000	0.000	0.000
94	A	130	ARG	1	0.879	0.978	44.860	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	131	ALA	0	0.028	0.011	40.376	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	132	TYR	0	-0.007	0.009	41.446	0.002	0.002	0.000	0.000	0.000	0.000
97	A	133	ARG	1	0.844	0.937	33.033	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	134	HIS	0	0.044	0.024	40.544	0.001	0.001	0.000	0.000	0.000	0.000
99	A	135	GLY	0	-0.026	-0.030	42.919	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	136	ILE	0	0.018	0.004	43.671	0.001	0.001	0.000	0.000	0.000	0.000
101	A	137	SER	0	-0.073	-0.022	46.964	0.001	0.001	0.000	0.000	0.000	0.000
102	A	138	ARG	1	0.903	0.921	46.851	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	139	GLY	0	-0.022	0.003	50.000	0.000	0.000	0.000	0.000	0.000	0.000
104	A	140	ALA	0	-0.002	-0.003	48.853	0.001	0.001	0.000	0.000	0.000	0.000
105	A	141	GLU	-1	-0.895	-0.939	45.810	0.010	0.010	0.000	0.000	0.000	0.000
106	A	142	ALA	0	-0.022	-0.013	41.552	0.001	0.001	0.000	0.000	0.000	0.000
107	A	143	PRO	0	0.016	0.011	39.470	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	144	LEU	0	0.034	0.003	35.569	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	145	LEU	0	0.004	0.006	32.872	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	146	ASP	-1	-0.812	-0.908	32.689	0.036	0.036	0.000	0.000	0.000	0.000
111	A	147	ASP	-1	-0.804	-0.898	34.957	0.046	0.046	0.000	0.000	0.000	0.000
112	A	148	PHE	0	0.019	0.009	29.477	0.006	0.006	0.000	0.000	0.000	0.000
113	A	149	VAL	0	0.027	0.014	29.462	0.008	0.008	0.000	0.000	0.000	0.000
114	A	150	MET	0	-0.020	0.032	30.239	0.005	0.005	0.000	0.000	0.000	0.000
115	A	151	SER	0	-0.049	-0.038	30.437	0.005	0.005	0.000	0.000	0.000	0.000
116	A	152	TYR	0	0.017	-0.008	21.359	0.014	0.014	0.000	0.000	0.000	0.000
117	A	153	LEU	0	0.012	0.010	27.464	0.007	0.007	0.000	0.000	0.000	0.000
118	A	154	PHE	0	-0.045	-0.029	29.744	0.005	0.005	0.000	0.000	0.000	0.000
119	A	155	ALA	0	-0.004	0.004	26.438	0.003	0.003	0.000	0.000	0.000	0.000
120	A	156	GLN	0	0.036	0.033	24.455	0.010	0.010	0.000	0.000	0.000	0.000
121	A	157	TRP	0	-0.006	-0.019	26.330	0.005	0.005	0.000	0.000	0.000	0.000
122	A	158	ARG	1	0.887	0.935	29.229	-0.123	-0.123	0.000	0.000	0.000	0.000
123	A	159	HIS	0	-0.027	-0.007	22.312	0.018	0.018	0.000	0.000	0.000	0.000
124	A	160	ASP	-1	-0.742	-0.862	24.638	0.127	0.127	0.000	0.000	0.000	0.000
125	A	161	PHE	0	0.042	0.026	27.302	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	162	VAL	0	-0.032	-0.013	29.991	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	163	HIS	0	-0.016	-0.019	25.547	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	164	GLY	0	-0.010	0.006	27.435	0.005	0.005	0.000	0.000	0.000	0.000
129	A	165	TRP	0	0.003	0.009	20.604	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	166	ILE	0	0.009	0.021	26.657	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	167	LYS	1	0.864	0.930	28.857	-0.096	-0.096	0.000	0.000	0.000	0.000
132	A	168	VAL	0	0.075	0.034	32.710	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	169	PRO	0	0.044	0.030	36.330	0.002	0.002	0.000	0.000	0.000	0.000
134	A	170	VAL	0	0.029	0.022	38.606	0.002	0.002	0.000	0.000	0.000	0.000
135	A	171	THR	0	0.021	0.005	41.046	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	172	HIS	0	0.042	-0.010	44.283	0.003	0.003	0.000	0.000	0.000	0.000
137	A	173	GLU	-1	-0.842	-0.916	46.611	0.039	0.039	0.000	0.000	0.000	0.000
138	A	174	THR	0	0.026	-0.003	40.862	0.000	0.000	0.000	0.000	0.000	0.000
139	A	175	GLN	0	-0.012	0.013	42.006	0.004	0.004	0.000	0.000	0.000	0.000
140	A	176	GLU	-1	-0.775	-0.862	43.396	0.053	0.053	0.000	0.000	0.000	0.000
141	A	177	GLU	-1	-0.810	-0.871	41.801	0.048	0.048	0.000	0.000	0.000	0.000
142	A	178	CYS	0	-0.054	-0.039	39.073	0.004	0.004	0.000	0.000	0.000	0.000
143	A	179	LEU	0	-0.066	-0.031	40.275	0.005	0.005	0.000	0.000	0.000	0.000
144	A	180	GLY	0	0.062	0.033	42.936	0.002	0.002	0.000	0.000	0.000	0.000
145	A	181	MET	0	0.000	0.008	35.902	0.000	0.000	0.000	0.000	0.000	0.000
146	A	182	ALA	0	0.017	0.003	38.604	0.004	0.004	0.000	0.000	0.000	0.000
147	A	183	VAL	0	-0.044	-0.015	39.645	0.003	0.003	0.000	0.000	0.000	0.000
148	A	184	LEU	0	0.009	-0.001	40.085	0.001	0.001	0.000	0.000	0.000	0.000
149	A	185	ASP	-1	-0.751	-0.872	34.584	0.102	0.102	0.000	0.000	0.000	0.000
150	A	186	MET	0	-0.046	0.008	37.339	0.002	0.002	0.000	0.000	0.000	0.000
151	A	187	MET	0	-0.040	-0.027	39.557	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	188	ARG	1	0.766	0.850	32.267	-0.107	-0.107	0.000	0.000	0.000	0.000
153	A	189	ILE	0	-0.007	0.006	34.386	0.002	0.002	0.000	0.000	0.000	0.000
154	A	190	ALA	0	-0.020	-0.009	37.097	0.001	0.001	0.000	0.000	0.000	0.000
155	A	191	LYS	1	0.821	0.905	39.979	-0.062	-0.062	0.000	0.000	0.000	0.000
156	A	192	GLU	-1	-0.746	-0.842	33.722	0.102	0.102	0.000	0.000	0.000	0.000
157	A	193	ASN	0	-0.018	0.006	34.034	0.004	0.004	0.000	0.000	0.000	0.000
158	A	194	ASP	-1	-0.858	-0.934	37.861	0.072	0.072	0.000	0.000	0.000	0.000
159	A	195	GLN	0	-0.033	0.003	39.540	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	196	THR	0	-0.026	-0.023	42.940	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	197	PRO	0	0.010	-0.022	43.642	0.003	0.003	0.000	0.000	0.000	0.000
162	A	198	LEU	0	-0.019	-0.011	44.337	0.002	0.002	0.000	0.000	0.000	0.000
163	A	199	ALA	0	0.043	0.035	44.387	0.001	0.001	0.000	0.000	0.000	0.000
164	A	200	ILE	0	0.079	0.046	38.435	0.003	0.003	0.000	0.000	0.000	0.000
165	A	201	TYR	0	-0.042	-0.046	41.144	0.002	0.002	0.000	0.000	0.000	0.000
166	A	202	ASN	0	-0.071	-0.049	43.391	0.000	0.000	0.000	0.000	0.000	0.000
167	A	203	SER	0	0.000	0.017	39.769	0.001	0.001	0.000	0.000	0.000	0.000
168	A	204	ILE	0	-0.006	-0.002	35.934	0.006	0.006	0.000	0.000	0.000	0.000
169	A	205	SER	0	-0.018	0.008	38.907	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	206	TYR	0	0.082	0.021	38.578	0.004	0.004	0.000	0.000	0.000	0.000
171	A	207	LYS	1	0.851	0.916	38.692	-0.076	-0.076	0.000	0.000	0.000	0.000
172	A	208	THR	0	-0.020	-0.016	33.151	0.002	0.002	0.000	0.000	0.000	0.000
173	A	209	PHE	0	0.008	0.003	33.683	0.005	0.005	0.000	0.000	0.000	0.000
174	A	210	LEU	0	-0.028	0.002	35.625	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	211	PRO	0	0.048	0.036	33.185	0.006	0.006	0.000	0.000	0.000	0.000
176	A	212	LYS	1	0.873	0.915	26.830	-0.159	-0.159	0.000	0.000	0.000	0.000
177	A	213	CYS	0	-0.002	0.015	33.804	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	214	ILE	0	0.080	0.030	36.420	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	215	ARG	1	0.926	0.962	33.995	-0.113	-0.113	0.000	0.000	0.000	0.000
180	A	216	ALA	0	-0.007	-0.002	37.451	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	217	LYS	1	0.903	0.967	39.375	-0.055	-0.055	0.000	0.000	0.000	0.000
182	A	218	ILE	0	-0.043	-0.024	41.869	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	219	GLN	0	-0.018	-0.024	39.372	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	220	ASP	-1	-0.843	-0.902	43.158	0.064	0.064	0.000	0.000	0.000	0.000
185	A	221	TYR	0	-0.101	-0.047	45.283	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	222	HIS	0	0.124	0.053	48.405	0.003	0.003	0.000	0.000	0.000	0.000
187	A	223	ILE	0	0.034	0.005	50.000	0.001	0.001	0.000	0.000	0.000	0.000
188	A	224	LEU	0	0.040	-0.001	51.054	0.001	0.001	0.000	0.000	0.000	0.000
189	A	225	THR	0	-0.011	-0.002	50.237	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	226	ARG	1	0.904	0.962	45.612	-0.062	-0.062	0.000	0.000	0.000	0.000
191	A	227	LYS	1	0.935	0.970	48.496	-0.051	-0.051	0.000	0.000	0.000	0.000
192	A	228	ARG	1	0.977	0.988	50.962	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	229	ILE	0	0.016	0.020	45.963	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	230	ARG	1	0.970	0.993	46.064	-0.068	-0.068	0.000	0.000	0.000	0.000
195	A	231	TYR	0	0.041	0.013	48.082	0.000	0.000	0.000	0.000	0.000	0.000
196	A	232	ARG	1	0.815	0.867	48.771	-0.049	-0.049	0.000	0.000	0.000	0.000
197	A	233	PHE	0	-0.004	-0.001	42.023	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	234	ARG	1	0.905	0.948	47.734	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	235	ARG	1	0.923	0.964	49.183	-0.044	-0.044	0.000	0.000	0.000	0.000
200	A	236	PHE	0	0.039	0.028	47.475	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	237	ILE	0	0.008	0.002	43.912	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	238	GLN	0	0.023	0.007	47.925	0.001	0.001	0.000	0.000	0.000	0.000
203	A	239	GLN	0	-0.010	0.017	51.395	0.000	0.000	0.000	0.000	0.000	0.000
204	A	240	PHE	0	0.005	0.004	47.972	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	241	SER	0	-0.019	-0.017	48.719	0.001	0.001	0.000	0.000	0.000	0.000
206	A	242	GLN	0	0.027	0.018	49.549	0.000	0.000	0.000	0.000	0.000	0.000
207	A	243	CYS	0	-0.071	-0.020	47.394	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	244	LYS	1	1.048	0.997	48.159	-0.036	-0.036	0.000	0.000	0.000	0.000
209	A	245	ALA	0	-0.043	0.002	44.952	0.000	0.000	0.000	0.000	0.000	0.000
210	A	246	THR	0	0.094	0.029	41.575	0.004	0.004	0.000	0.000	0.000	0.000
211	A	247	ALA	0	0.087	0.030	37.198	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	248	ARG	1	0.856	0.887	35.673	-0.053	-0.053	0.000	0.000	0.000	0.000
213	A	249	ASN	0	0.035	0.032	38.482	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	250	LEU	0	-0.013	-0.003	39.787	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	251	LYS	1	0.882	0.944	32.185	-0.093	-0.093	0.000	0.000	0.000	0.000
216	A	252	LEU	0	0.022	0.014	36.890	0.000	0.000	0.000	0.000	0.000	0.000
217	A	253	LYS	1	0.933	0.959	38.911	-0.047	-0.047	0.000	0.000	0.000	0.000
218	A	254	TYR	0	0.001	0.003	33.776	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	255	LEU	0	0.031	0.009	32.754	0.000	0.000	0.000	0.000	0.000	0.000
220	A	256	ILE	0	0.007	0.015	36.717	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	257	ASN	0	-0.072	-0.049	40.176	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	258	LEU	0	0.004	0.002	32.810	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	259	GLU	-1	-0.778	-0.846	36.933	0.032	0.032	0.000	0.000	0.000	0.000
224	A	260	THR	0	-0.039	-0.031	37.862	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	261	LEU	0	-0.045	0.006	37.870	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	262	GLN	0	-0.043	-0.055	34.843	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	263	SER	0	0.081	0.044	36.121	0.001	0.001	0.000	0.000	0.000	0.000
228	A	264	ALA	0	-0.029	-0.021	32.199	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	265	PHE	0	-0.008	-0.012	30.107	0.004	0.004	0.000	0.000	0.000	0.000
230	A	266	TYR	0	-0.064	-0.032	31.038	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	267	THR	0	-0.068	-0.014	32.638	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	268	GLU	-1	-0.749	-0.850	27.361	0.013	0.013	0.000	0.000	0.000	0.000
233	A	269	LYS	1	0.914	0.951	30.930	-0.029	-0.029	0.000	0.000	0.000	0.000
234	A	270	PHE	0	0.046	0.022	27.140	0.001	0.001	0.000	0.000	0.000	0.000
235	A	271	GLU	-1	-0.840	-0.895	31.495	0.004	0.004	0.000	0.000	0.000	0.000
236	A	272	VAL	0	-0.011	0.024	32.532	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	285	PHE	0	0.029	-0.003	38.049	0.000	0.000	0.000	0.000	0.000	0.000
238	A	286	ALA	0	-0.066	-0.045	38.426	0.003	0.003	0.000	0.000	0.000	0.000
239	A	287	THR	0	0.013	0.027	35.065	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	288	ILE	0	-0.005	-0.022	34.774	0.001	0.001	0.000	0.000	0.000	0.000
241	A	289	ILE	0	-0.044	-0.034	34.492	0.003	0.003	0.000	0.000	0.000	0.000
242	A	290	ILE	0	-0.003	0.009	32.008	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	291	THR	0	-0.021	-0.016	33.888	0.005	0.005	0.000	0.000	0.000	0.000
244	A	292	GLY	0	0.090	0.049	35.723	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	293	ASN	0	-0.028	-0.047	36.458	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	294	GLY	0	0.006	0.010	39.829	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	295	GLY	0	0.012	0.023	38.274	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	296	ILE	0	0.023	0.005	36.338	0.002	0.002	0.000	0.000	0.000	0.000
249	A	297	GLN	0	-0.003	-0.009	38.503	0.001	0.001	0.000	0.000	0.000	0.000
250	A	298	TRP	0	0.008	0.001	38.788	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	299	SER	0	0.021	0.008	40.663	0.002	0.002	0.000	0.000	0.000	0.000
252	A	300	ARG	1	0.962	0.985	40.815	0.002	0.002	0.000	0.000	0.000	0.000
253	A	301	GLY	0	-0.038	-0.021	37.477	0.004	0.004	0.000	0.000	0.000	0.000
254	A	314	LEU	0	-0.044	-0.028	41.420	0.000	0.000	0.000	0.000	0.000	0.000
255	A	315	GLN	0	0.006	0.008	44.423	0.001	0.001	0.000	0.000	0.000	0.000
256	A	316	LEU	0	0.012	0.007	42.692	0.000	0.000	0.000	0.000	0.000	0.000
257	A	317	TYR	0	-0.008	-0.002	40.531	0.000	0.000	0.000	0.000	0.000	0.000
258	A	318	CYS	0	-0.083	-0.053	40.739	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	319	ASP	-1	-0.741	-0.826	40.994	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	320	PHE	0	0.033	0.004	34.746	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	321	PRO	0	-0.013	-0.020	38.892	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	322	ASN	0	-0.047	-0.015	41.281	0.000	0.000	0.000	0.000	0.000	0.000
263	A	323	ILE	0	0.000	0.004	37.050	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	324	ILE	0	-0.039	-0.011	39.793	0.000	0.000	0.000	0.000	0.000	0.000
265	A	325	ASP	-1	-0.920	-0.972	35.872	-0.059	-0.059	0.000	0.000	0.000	0.000
266	A	326	VAL	0	-0.022	-0.015	32.633	0.004	0.004	0.000	0.000	0.000	0.000
267	A	327	SER	0	-0.012	0.001	32.651	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	328	ILE	0	0.017	0.001	27.338	0.006	0.006	0.000	0.000	0.000	0.000
269	A	329	LYS	1	0.958	0.992	30.863	0.055	0.055	0.000	0.000	0.000	0.000
270	A	339	SER	0	-0.005	0.002	28.254	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	340	ARG	1	0.889	0.942	25.178	0.108	0.108	0.000	0.000	0.000	0.000
272	A	341	VAL	0	0.070	0.044	30.219	0.005	0.005	0.000	0.000	0.000	0.000
273	A	342	VAL	0	-0.035	-0.023	30.501	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	343	THR	0	0.006	0.003	33.525	0.004	0.004	0.000	0.000	0.000	0.000
275	A	344	ILE	0	-0.037	-0.015	35.554	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	345	HIS	0	0.035	0.014	37.959	0.005	0.005	0.000	0.000	0.000	0.000
277	A	346	LYS	1	0.841	0.915	40.922	0.017	0.017	0.000	0.000	0.000	0.000
278	A	347	GLN	0	-0.014	-0.026	43.416	0.000	0.000	0.000	0.000	0.000	0.000
279	A	348	ASP	-1	-0.864	-0.915	45.840	-0.020	-0.020	0.000	0.000	0.000	0.000
280	A	349	GLY	0	0.054	0.034	46.696	0.000	0.000	0.000	0.000	0.000	0.000
281	A	350	LYS	1	0.882	0.953	46.364	0.015	0.015	0.000	0.000	0.000	0.000
282	A	351	ASN	0	0.047	0.012	41.961	0.001	0.001	0.000	0.000	0.000	0.000
283	A	352	LEU	0	-0.046	-0.015	38.830	0.002	0.002	0.000	0.000	0.000	0.000
284	A	353	GLU	-1	-0.935	-0.969	38.501	-0.041	-0.041	0.000	0.000	0.000	0.000
285	A	354	ILE	0	-0.028	-0.015	33.521	0.004	0.004	0.000	0.000	0.000	0.000
286	A	355	GLU	-1	-0.919	-0.954	33.404	-0.046	-0.046	0.000	0.000	0.000	0.000
287	A	356	LEU	0	-0.017	-0.007	28.877	0.004	0.004	0.000	0.000	0.000	0.000
288	A	357	SER	0	0.007	-0.035	27.087	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	358	SER	0	0.019	0.001	23.686	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	359	LEU	0	0.047	0.011	20.459	0.005	0.005	0.000	0.000	0.000	0.000
291	A	360	ARG	1	0.986	0.996	16.510	0.117	0.117	0.000	0.000	0.000	0.000
292	A	361	GLU	-1	-0.808	-0.874	21.791	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	362	ALA	0	0.020	0.004	24.889	0.005	0.005	0.000	0.000	0.000	0.000
294	A	363	LEU	0	0.042	0.009	21.604	0.004	0.004	0.000	0.000	0.000	0.000
295	A	364	SER	0	0.018	0.033	22.983	0.005	0.005	0.000	0.000	0.000	0.000
296	A	365	PHE	0	0.048	0.012	24.521	0.006	0.006	0.000	0.000	0.000	0.000
297	A	366	VAL	0	0.038	0.010	28.038	0.004	0.004	0.000	0.000	0.000	0.000
298	A	367	SER	0	-0.009	-0.025	24.723	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	368	LEU	0	-0.054	-0.001	26.948	0.003	0.003	0.000	0.000	0.000	0.000
300	A	369	ILE	0	0.018	-0.002	28.982	0.004	0.004	0.000	0.000	0.000	0.000
301	A	370	ASP	-1	-0.778	-0.875	28.946	-0.053	-0.053	0.000	0.000	0.000	0.000
302	A	371	GLY	0	0.025	0.003	29.283	0.000	0.000	0.000	0.000	0.000	0.000
303	A	372	TYR	0	0.038	0.012	30.007	0.004	0.004	0.000	0.000	0.000	0.000
304	A	373	TYR	0	-0.020	0.017	33.331	0.002	0.002	0.000	0.000	0.000	0.000
305	A	374	ARG	1	0.775	0.872	28.833	0.049	0.049	0.000	0.000	0.000	0.000
306	A	375	LEU	0	-0.019	-0.009	31.217	0.002	0.002	0.000	0.000	0.000	0.000
307	A	376	THR	0	-0.058	-0.046	35.074	0.003	0.003	0.000	0.000	0.000	0.000
308	A	377	ALA	0	-0.050	-0.012	37.867	0.001	0.001	0.000	0.000	0.000	0.000
309	A	378	ASP	-1	-0.842	-0.944	37.578	-0.033	-0.033	0.000	0.000	0.000	0.000
310	A	379	ALA	0	0.010	0.003	34.690	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	380	HIS	0	-0.036	-0.032	33.373	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	381	HIS	0	0.045	0.048	33.940	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	382	TYR	0	-0.025	-0.017	30.345	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	383	LEU	0	0.007	0.012	32.090	0.000	0.000	0.000	0.000	0.000	0.000
315	A	384	CYS	0	0.019	0.021	29.344	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	385	LYS	1	0.981	0.977	28.560	0.080	0.080	0.000	0.000	0.000	0.000
317	A	386	GLU	-1	-0.889	-0.954	25.360	-0.109	-0.109	0.000	0.000	0.000	0.000
318	A	387	VAL	0	-0.032	-0.001	23.839	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	388	ALA	0	-0.023	0.000	24.649	0.004	0.004	0.000	0.000	0.000	0.000
320	A	389	PRO	0	-0.007	-0.005	23.549	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	390	PRO	0	0.048	0.023	20.304	0.004	0.004	0.000	0.000	0.000	0.000
322	A	391	ALA	0	0.048	0.028	23.488	0.003	0.003	0.000	0.000	0.000	0.000
323	A	392	VAL	0	-0.060	-0.031	25.680	0.007	0.007	0.000	0.000	0.000	0.000
324	A	393	LEU	0	0.004	-0.005	25.574	0.005	0.005	0.000	0.000	0.000	0.000
325	A	394	GLU	-1	-0.827	-0.880	25.197	-0.103	-0.103	0.000	0.000	0.000	0.000
326	A	395	ASN	0	-0.019	-0.030	28.402	0.001	0.001	0.000	0.000	0.000	0.000
327	A	396	ILE	0	-0.022	-0.003	31.207	0.004	0.004	0.000	0.000	0.000	0.000
328	A	397	GLN	0	-0.012	0.000	30.008	0.008	0.008	0.000	0.000	0.000	0.000
329	A	398	SER	0	-0.041	-0.019	31.886	0.003	0.003	0.000	0.000	0.000	0.000
330	A	399	ASN	0	-0.060	-0.033	34.517	0.006	0.006	0.000	0.000	0.000	0.000
331	A	400	CYS	0	-0.013	0.013	32.849	0.006	0.006	0.000	0.000	0.000	0.000
332	A	401	HIS	0	0.019	0.006	34.407	0.002	0.002	0.000	0.000	0.000	0.000
333	A	402	GLY	0	0.091	0.033	32.209	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	403	PRO	0	-0.007	0.014	30.499	0.002	0.002	0.000	0.000	0.000	0.000
335	A	404	ILE	0	-0.019	-0.016	33.443	0.005	0.005	0.000	0.000	0.000	0.000
336	A	405	SER	0	0.007	-0.014	37.211	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	406	MET	0	0.018	-0.005	39.563	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	407	ASP	-1	-0.839	-0.908	41.917	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	408	PHE	0	-0.024	-0.014	41.678	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	409	ALA	0	-0.007	-0.003	41.105	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	410	ILE	0	0.046	0.029	43.015	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	411	SER	0	-0.052	-0.030	46.453	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	412	LYS	1	0.826	0.909	41.396	0.023	0.023	0.000	0.000	0.000	0.000
344	A	413	LEU	0	0.027	0.026	45.650	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	414	LYS	1	0.953	0.986	48.451	0.008	0.008	0.000	0.000	0.000	0.000
346	A	415	LYS	1	0.886	0.948	46.915	0.016	0.016	0.000	0.000	0.000	0.000
347	A	416	ALA	0	-0.037	-0.011	48.938	0.000	0.000	0.000	0.000	0.000	0.000
348	A	417	GLY	0	0.019	0.017	51.091	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	418	ASN	0	-0.005	-0.005	51.723	0.001	0.001	0.000	0.000	0.000	0.000
350	A	419	GLN	0	0.053	0.036	51.598	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	420	THR	0	0.079	0.033	50.966	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	421	GLY	0	0.053	0.022	49.151	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	422	LEU	0	-0.086	-0.035	47.076	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	423	TYR	0	0.014	-0.013	40.008	0.001	0.001	0.000	0.000	0.000	0.000
355	A	424	VAL	0	-0.050	-0.030	40.091	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	425	LEU	0	0.036	0.028	34.723	0.002	0.002	0.000	0.000	0.000	0.000
357	A	426	ARG	1	0.874	0.943	35.446	0.018	0.018	0.000	0.000	0.000	0.000
358	A	427	CYS	0	0.052	0.053	30.525	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	428	SER	0	0.013	0.002	31.202	0.007	0.007	0.000	0.000	0.000	0.000
360	A	429	PRO	0	-0.024	-0.021	31.395	0.000	0.000	0.000	0.000	0.000	0.000
361	A	430	LYS	1	0.932	0.966	32.027	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	431	ASP	-1	-0.831	-0.914	28.456	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	432	PHE	0	0.060	0.009	24.285	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	433	ASN	0	0.023	0.034	22.018	0.004	0.004	0.000	0.000	0.000	0.000
365	A	434	LYS	1	0.863	0.923	26.207	0.011	0.011	0.000	0.000	0.000	0.000
366	A	435	TYR	0	0.040	0.020	27.203	0.002	0.002	0.000	0.000	0.000	0.000
367	A	436	PHE	0	-0.069	-0.039	32.769	0.003	0.003	0.000	0.000	0.000	0.000
368	A	437	LEU	0	0.035	0.021	36.580	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	438	THR	0	-0.064	-0.021	39.465	0.002	0.002	0.000	0.000	0.000	0.000
370	A	439	PHE	0	0.076	0.022	42.503	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	440	ALA	0	-0.022	-0.016	46.066	0.002	0.002	0.000	0.000	0.000	0.000
372	A	441	VAL	0	-0.011	-0.012	49.729	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	442	GLU	-1	-0.914	-0.955	52.196	-0.012	-0.012	0.000	0.000	0.000	0.000
374	A	443	ARG	1	0.860	0.901	52.402	0.008	0.008	0.000	0.000	0.000	0.000
375	A	444	GLU	-1	-0.908	-0.956	57.635	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	445	ASN	0	-0.024	-0.016	60.657	0.000	0.000	0.000	0.000	0.000	0.000
377	A	446	VAL	0	-0.022	0.010	55.634	0.000	0.000	0.000	0.000	0.000	0.000
378	A	447	ILE	0	0.010	0.005	53.130	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	448	GLU	-1	-0.845	-0.897	50.419	-0.007	-0.007	0.000	0.000	0.000	0.000
380	A	449	TYR	0	-0.027	-0.046	46.968	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	450	LYS	1	0.837	0.923	45.682	0.011	0.011	0.000	0.000	0.000	0.000
382	A	451	HIS	0	0.037	-0.003	40.368	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	452	CYS	0	0.004	0.018	39.664	0.001	0.001	0.000	0.000	0.000	0.000
384	A	453	LEU	0	0.011	0.006	33.756	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	454	ILE	0	0.017	0.007	31.433	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	455	THR	0	0.011	-0.006	29.262	0.004	0.004	0.000	0.000	0.000	0.000
387	A	456	LYS	1	0.853	0.937	23.099	0.107	0.107	0.000	0.000	0.000	0.000
388	A	457	ASN	0	-0.022	-0.022	24.673	0.013	0.013	0.000	0.000	0.000	0.000
389	A	458	GLU	-1	-0.915	-0.957	17.142	-0.157	-0.157	0.000	0.000	0.000	0.000
390	A	459	ASN	0	-0.017	-0.015	19.301	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	460	GLU	-1	-0.901	-0.951	19.590	-0.162	-0.162	0.000	0.000	0.000	0.000
392	A	461	GLU	-1	-0.927	-0.937	22.880	-0.109	-0.109	0.000	0.000	0.000	0.000
393	A	462	TYR	0	-0.058	-0.071	26.171	0.009	0.009	0.000	0.000	0.000	0.000
394	A	463	ASN	0	-0.035	-0.042	29.166	0.003	0.003	0.000	0.000	0.000	0.000
395	A	464	LEU	0	-0.030	0.005	32.099	0.004	0.004	0.000	0.000	0.000	0.000
396	A	465	SER	0	0.026	0.001	35.491	0.001	0.001	0.000	0.000	0.000	0.000
397	A	466	GLY	0	0.025	0.014	36.705	0.002	0.002	0.000	0.000	0.000	0.000
398	A	467	THR	0	-0.086	-0.036	37.008	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	468	LYS	1	1.008	0.985	35.699	0.041	0.041	0.000	0.000	0.000	0.000
400	A	469	LYS	1	0.845	0.937	34.520	0.046	0.046	0.000	0.000	0.000	0.000
401	A	470	ASN	0	0.004	0.011	29.649	0.003	0.003	0.000	0.000	0.000	0.000
402	A	471	PHE	0	-0.024	-0.020	30.546	0.001	0.001	0.000	0.000	0.000	0.000
403	A	472	SER	0	0.076	0.047	27.235	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	473	SER	0	-0.011	-0.036	26.854	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	474	LEU	0	0.033	0.001	29.292	0.007	0.007	0.000	0.000	0.000	0.000
406	A	475	LYS	1	0.948	0.973	31.901	0.074	0.074	0.000	0.000	0.000	0.000
407	A	476	ASP	-1	-0.809	-0.871	31.259	-0.089	-0.089	0.000	0.000	0.000	0.000
408	A	477	LEU	0	-0.043	-0.006	33.199	0.004	0.004	0.000	0.000	0.000	0.000
409	A	478	LEU	0	-0.013	-0.026	35.318	0.004	0.004	0.000	0.000	0.000	0.000
410	A	479	ASN	0	-0.037	-0.025	37.684	0.002	0.002	0.000	0.000	0.000	0.000
411	A	480	CYS	0	-0.033	0.005	38.142	0.002	0.002	0.000	0.000	0.000	0.000
412	A	481	TYR	0	0.037	-0.001	37.047	0.003	0.003	0.000	0.000	0.000	0.000
413	A	482	GLN	0	0.040	0.041	41.231	0.005	0.005	0.000	0.000	0.000	0.000
414	A	483	MET	0	-0.075	-0.043	43.695	0.000	0.000	0.000	0.000	0.000	0.000
415	A	484	GLU	-1	-0.854	-0.908	43.237	-0.040	-0.040	0.000	0.000	0.000	0.000
416	A	485	THR	0	-0.061	-0.035	46.371	0.002	0.002	0.000	0.000	0.000	0.000
417	A	486	VAL	0	0.001	0.002	41.719	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	487	ARG	1	0.942	0.968	44.960	0.025	0.025	0.000	0.000	0.000	0.000
419	A	488	SER	0	0.010	-0.001	44.391	0.000	0.000	0.000	0.000	0.000	0.000
420	A	489	ASP	-1	-0.841	-0.912	46.037	-0.009	-0.009	0.000	0.000	0.000	0.000
421	A	490	ASN	0	-0.030	-0.023	48.441	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	491	ILE	0	-0.032	0.002	49.227	0.000	0.000	0.000	0.000	0.000	0.000
423	A	492	ILE	0	-0.007	-0.014	48.949	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	493	PHE	0	0.013	0.007	46.988	0.001	0.001	0.000	0.000	0.000	0.000
425	A	494	GLN	0	0.037	0.025	47.194	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	495	PHE	0	-0.027	-0.007	41.984	0.001	0.001	0.000	0.000	0.000	0.000
427	A	496	THR	0	0.014	0.008	45.298	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	497	LYS	1	0.887	0.946	45.344	0.027	0.027	0.000	0.000	0.000	0.000
429	A	498	CYS	0	0.051	0.034	40.921	0.001	0.001	0.000	0.000	0.000	0.000
430	A	499	CYS	0	-0.061	-0.021	42.935	0.001	0.001	0.000	0.000	0.000	0.000
431	A	500	PRO	0	0.010	0.005	40.559	0.000	0.000	0.000	0.000	0.000	0.000
432	A	501	PRO	0	-0.025	-0.019	36.779	0.004	0.004	0.000	0.000	0.000	0.000
433	A	502	LYS	1	0.918	0.968	39.920	0.026	0.026	0.000	0.000	0.000	0.000
434	A	503	PRO	0	0.101	0.048	40.779	0.001	0.001	0.000	0.000	0.000	0.000
435	A	504	LYS	1	0.906	0.947	41.136	0.028	0.028	0.000	0.000	0.000	0.000
436	A	505	ASP	-1	-0.921	-0.940	42.577	-0.017	-0.017	0.000	0.000	0.000	0.000
437	A	506	LYS	1	0.975	0.985	41.720	0.010	0.010	0.000	0.000	0.000	0.000
438	A	507	SER	0	0.004	-0.009	39.012	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	508	ASN	0	0.029	0.020	36.760	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	509	LEU	0	0.019	0.003	33.408	0.003	0.003	0.000	0.000	0.000	0.000
441	A	510	LEU	0	-0.037	0.003	35.755	0.000	0.000	0.000	0.000	0.000	0.000
442	A	511	VAL	0	-0.013	-0.016	36.626	0.003	0.003	0.000	0.000	0.000	0.000
443	A	512	PHE	0	-0.051	-0.009	39.598	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	513	ARG	1	0.817	0.860	39.656	0.005	0.005	0.000	0.000	0.000	0.000
445	A	514	THR	0	-0.025	-0.027	43.823	-0.002	-0.002	0.000	0.000	0.000	0.000

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