FMO DATABASE

FMODB ID: J22N9

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	OptAll
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	-8501457.945379
FMO2-HF: Nuclear repulsion	8318429.054012
FMO2-HF: Total energy	-183028.891367
FMO2-MP2: Total energy	-183558.10679

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.
-13.113	-5.644	11.564	-7.041	-11.995	-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 : -0.071 / q_NPA : -0.018

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	0.038	0.025	3.869	-1.054	0.941	-0.023	-1.068	-0.904	0.002
4	A	40	GLN	0	-0.022	-0.015	6.987	0.271	0.271	0.000	0.000	0.000	0.000
5	A	41	VAL	0	0.009	-0.017	9.903	-0.066	-0.066	0.000	0.000	0.000	0.000
6	A	42	TYR	0	-0.017	-0.004	13.360	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	43	LEU	0	-0.012	-0.013	16.363	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	44	TYR	0	0.017	-0.002	19.599	0.009	0.009	0.000	0.000	0.000	0.000
9	A	45	HIS	0	-0.109	-0.069	22.812	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	46	SER	0	0.022	0.012	21.591	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	47	LEU	0	-0.003	-0.017	23.521	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	48	GLY	0	-0.044	-0.013	22.940	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	49	LYS	1	0.931	0.958	18.462	-0.257	-0.257	0.000	0.000	0.000	0.000
14	A	50	SER	0	-0.085	-0.022	24.888	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	51	GLU	-1	-0.888	-0.952	23.977	0.183	0.183	0.000	0.000	0.000	0.000
16	A	52	ALA	0	-0.031	-0.008	21.735	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	53	ASP	-1	-0.832	-0.907	17.833	0.285	0.285	0.000	0.000	0.000	0.000
18	A	54	TYR	0	-0.072	-0.072	13.254	0.012	0.012	0.000	0.000	0.000	0.000
19	A	55	LEU	0	-0.004	0.018	14.139	0.021	0.021	0.000	0.000	0.000	0.000
20	A	56	THR	0	-0.017	-0.017	8.355	0.131	0.131	0.000	0.000	0.000	0.000
21	A	57	PHE	0	0.002	0.001	8.673	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	58	PRO	0	0.027	0.020	5.182	0.030	0.030	0.000	0.000	0.000	0.000
23	A	59	SER	0	-0.009	-0.020	2.258	-1.308	-0.405	1.399	-0.723	-1.580	0.000
24	A	60	GLY	0	0.034	0.019	3.396	0.389	0.572	0.040	0.046	-0.269	-0.001
25	A	61	GLU	-1	-0.890	-0.943	6.655	-0.524	-0.524	0.000	0.000	0.000	0.000
26	A	62	TYR	0	-0.037	-0.030	6.606	0.198	0.198	0.000	0.000	0.000	0.000
27	A	63	VAL	0	-0.008	-0.007	11.637	0.035	0.035	0.000	0.000	0.000	0.000
28	A	64	ALA	0	-0.017	-0.013	15.139	0.026	0.026	0.000	0.000	0.000	0.000
29	A	65	GLU	-1	-0.819	-0.914	16.730	-0.061	-0.061	0.000	0.000	0.000	0.000
30	A	66	GLU	-1	-0.826	-0.910	13.899	-0.245	-0.245	0.000	0.000	0.000	0.000
31	A	67	ILE	0	0.055	0.027	11.690	0.030	0.030	0.000	0.000	0.000	0.000
32	A	68	CYS	0	-0.066	-0.040	15.821	0.046	0.046	0.000	0.000	0.000	0.000
33	A	69	ILE	0	-0.028	-0.009	19.328	0.019	0.019	0.000	0.000	0.000	0.000
34	A	70	ALA	0	-0.017	-0.003	16.425	0.013	0.013	0.000	0.000	0.000	0.000
35	A	71	ALA	0	0.041	0.009	17.712	0.022	0.022	0.000	0.000	0.000	0.000
36	A	72	SER	0	-0.039	-0.017	19.285	0.011	0.011	0.000	0.000	0.000	0.000
37	A	73	LYS	1	0.878	0.934	20.880	0.063	0.063	0.000	0.000	0.000	0.000
38	A	74	ALA	0	0.010	0.024	19.627	0.004	0.004	0.000	0.000	0.000	0.000
39	A	75	CYS	0	-0.049	-0.029	21.659	0.023	0.023	0.000	0.000	0.000	0.000
40	A	76	GLY	0	0.023	0.012	24.480	0.001	0.001	0.000	0.000	0.000	0.000
41	A	77	ILE	0	-0.059	-0.017	25.583	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	78	THR	0	0.048	0.020	27.105	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	79	PRO	0	-0.013	-0.016	27.937	0.002	0.002	0.000	0.000	0.000	0.000
44	A	80	VAL	0	-0.054	-0.020	29.250	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	81	TYR	0	-0.017	-0.017	30.444	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	82	HIS	0	-0.017	-0.006	22.205	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	83	ASN	0	0.040	0.009	26.074	0.006	0.006	0.000	0.000	0.000	0.000
48	A	84	MET	0	0.003	0.028	28.204	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	85	PHE	0	-0.033	-0.021	23.151	0.010	0.010	0.000	0.000	0.000	0.000
50	A	86	ALA	0	0.012	0.015	21.508	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	87	LEU	0	0.019	0.017	14.830	0.019	0.019	0.000	0.000	0.000	0.000
52	A	88	MET	0	-0.045	0.005	17.724	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	89	SER	0	0.076	0.035	14.557	0.034	0.034	0.000	0.000	0.000	0.000
54	A	90	GLU	-1	-0.849	-0.909	13.743	0.550	0.550	0.000	0.000	0.000	0.000
55	A	91	THR	0	-0.043	-0.024	13.711	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	92	GLU	-1	-0.848	-0.918	16.006	0.092	0.092	0.000	0.000	0.000	0.000
57	A	93	ARG	1	0.803	0.876	18.288	-0.202	-0.202	0.000	0.000	0.000	0.000
58	A	94	ILE	0	0.009	0.015	18.880	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	95	TRP	0	-0.052	-0.037	18.605	0.014	0.014	0.000	0.000	0.000	0.000
60	A	96	TYR	0	-0.009	-0.018	12.666	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	97	PRO	0	-0.006	0.010	18.869	0.007	0.007	0.000	0.000	0.000	0.000
62	A	98	PRO	0	0.005	-0.009	19.455	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	99	ASN	0	-0.003	-0.027	19.897	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	100	HIS	0	-0.023	-0.006	12.868	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	101	VAL	0	0.019	0.014	12.417	0.012	0.012	0.000	0.000	0.000	0.000
66	A	102	PHE	0	-0.064	-0.033	9.302	0.037	0.037	0.000	0.000	0.000	0.000
67	A	103	HIS	0	0.035	0.025	8.346	-0.089	-0.089	0.000	0.000	0.000	0.000
68	A	104	ILE	0	-0.090	-0.023	2.361	-0.530	-0.174	0.986	-0.170	-1.172	0.000
69	A	105	ASP	-1	-0.774	-0.875	3.373	-3.119	-2.114	0.090	-0.574	-0.521	-0.004
70	A	106	GLU	-1	-0.885	-0.955	2.717	-4.313	-2.548	0.692	-1.096	-1.361	-0.014
71	A	107	SER	0	-0.068	-0.043	1.739	-3.475	-2.312	5.759	-3.763	-3.160	-0.018
72	A	108	THR	0	-0.053	-0.028	2.689	4.757	3.732	1.100	1.581	-1.656	-0.004
73	A	109	ARG	1	0.933	0.983	2.593	-3.066	-2.027	1.522	-1.267	-1.295	-0.013
74	A	110	HIS	0	-0.013	0.008	4.540	-1.002	-0.917	-0.001	-0.007	-0.077	0.000
75	A	111	ASN	0	0.014	-0.003	7.262	0.175	0.175	0.000	0.000	0.000	0.000
76	A	112	VAL	0	0.001	0.002	10.585	-0.100	-0.100	0.000	0.000	0.000	0.000
77	A	113	LEU	0	-0.009	-0.002	13.520	0.026	0.026	0.000	0.000	0.000	0.000
78	A	114	TYR	0	0.068	0.041	17.102	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	115	ARG	1	0.826	0.905	19.030	-0.118	-0.118	0.000	0.000	0.000	0.000
80	A	116	ILE	0	0.001	0.004	22.579	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	117	ARG	1	0.731	0.842	24.272	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	118	PHE	0	-0.045	0.000	26.089	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	119	TYR	0	-0.038	-0.057	30.179	0.002	0.002	0.000	0.000	0.000	0.000
84	A	120	PHE	0	0.043	0.011	33.032	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	121	PRO	0	-0.006	0.004	36.851	0.001	0.001	0.000	0.000	0.000	0.000
86	A	122	ARG	0	0.009	-0.007	38.834	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	123	TRP	0	-0.016	-0.002	36.583	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	124	TYR	0	-0.092	-0.051	39.667	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	125	CYS	0	-0.029	-0.008	42.062	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	126	SER	0	-0.003	0.003	45.470	0.001	0.001	0.000	0.000	0.000	0.000
91	A	127	GLY	0	0.069	0.028	47.533	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	128	SER	0	-0.003	-0.015	45.303	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	129	ASN	0	0.031	0.008	46.931	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	130	ARG	1	0.877	0.972	44.682	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	131	ALA	0	0.013	0.009	40.420	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	132	TYR	0	-0.038	-0.023	40.955	0.001	0.001	0.000	0.000	0.000	0.000
97	A	133	ARG	1	0.814	0.911	32.724	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	134	HIS	0	0.060	0.024	40.381	0.000	0.000	0.000	0.000	0.000	0.000
99	A	135	GLY	0	-0.045	-0.039	42.851	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	136	ILE	0	0.005	0.006	43.741	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	137	SER	0	-0.045	-0.025	46.619	0.001	0.001	0.000	0.000	0.000	0.000
102	A	138	ARG	1	0.895	0.929	47.154	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	139	GLY	0	-0.028	0.000	50.503	0.000	0.000	0.000	0.000	0.000	0.000
104	A	140	ALA	0	-0.023	-0.011	48.947	0.001	0.001	0.000	0.000	0.000	0.000
105	A	141	GLU	-1	-0.857	-0.920	45.747	0.012	0.012	0.000	0.000	0.000	0.000
106	A	142	ALA	0	-0.020	-0.017	41.740	0.000	0.000	0.000	0.000	0.000	0.000
107	A	143	PRO	0	0.017	0.015	39.235	0.000	0.000	0.000	0.000	0.000	0.000
108	A	144	LEU	0	0.043	0.006	35.591	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	145	LEU	0	0.002	0.001	32.783	0.000	0.000	0.000	0.000	0.000	0.000
110	A	146	ASP	-1	-0.782	-0.890	32.243	0.030	0.030	0.000	0.000	0.000	0.000
111	A	147	ASP	-1	-0.790	-0.894	34.130	0.042	0.042	0.000	0.000	0.000	0.000
112	A	148	PHE	0	0.011	0.028	29.271	0.006	0.006	0.000	0.000	0.000	0.000
113	A	149	VAL	0	0.019	0.007	29.331	0.009	0.009	0.000	0.000	0.000	0.000
114	A	150	MET	0	-0.030	0.024	30.404	0.005	0.005	0.000	0.000	0.000	0.000
115	A	151	SER	0	-0.038	-0.042	30.817	0.005	0.005	0.000	0.000	0.000	0.000
116	A	152	TYR	0	0.013	-0.018	21.333	0.013	0.013	0.000	0.000	0.000	0.000
117	A	153	LEU	0	0.007	0.012	27.548	0.009	0.009	0.000	0.000	0.000	0.000
118	A	154	PHE	0	-0.036	-0.021	29.746	0.006	0.006	0.000	0.000	0.000	0.000
119	A	155	ALA	0	0.000	0.005	26.617	0.005	0.005	0.000	0.000	0.000	0.000
120	A	156	GLN	0	0.014	0.010	24.695	0.011	0.011	0.000	0.000	0.000	0.000
121	A	157	TRP	0	-0.006	-0.013	26.489	0.007	0.007	0.000	0.000	0.000	0.000
122	A	158	ARG	1	0.886	0.930	29.257	-0.125	-0.125	0.000	0.000	0.000	0.000
123	A	159	HIS	0	-0.046	-0.029	22.743	0.018	0.018	0.000	0.000	0.000	0.000
124	A	160	ASP	-1	-0.725	-0.837	24.754	0.159	0.159	0.000	0.000	0.000	0.000
125	A	161	PHE	0	0.052	0.025	27.451	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	162	VAL	0	-0.028	-0.004	30.688	0.000	0.000	0.000	0.000	0.000	0.000
127	A	163	HIS	0	0.035	0.003	25.913	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	164	GLY	0	0.010	0.015	28.226	0.007	0.007	0.000	0.000	0.000	0.000
129	A	165	TRP	0	-0.009	-0.001	20.493	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	166	ILE	0	0.000	0.015	27.023	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	167	LYS	1	0.870	0.934	28.665	-0.129	-0.129	0.000	0.000	0.000	0.000
132	A	168	VAL	0	0.068	0.033	32.852	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	169	PRO	0	0.056	0.036	36.427	0.003	0.003	0.000	0.000	0.000	0.000
134	A	170	VAL	0	0.027	0.014	38.831	0.000	0.000	0.000	0.000	0.000	0.000
135	A	171	THR	0	0.015	-0.009	41.297	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	172	HIS	0	0.054	0.003	44.464	0.004	0.004	0.000	0.000	0.000	0.000
137	A	173	GLU	-1	-0.839	-0.909	46.479	0.046	0.046	0.000	0.000	0.000	0.000
138	A	174	THR	0	0.024	0.000	40.903	0.000	0.000	0.000	0.000	0.000	0.000
139	A	175	GLN	0	0.024	0.027	41.828	0.005	0.005	0.000	0.000	0.000	0.000
140	A	176	GLU	-1	-0.782	-0.857	43.448	0.058	0.058	0.000	0.000	0.000	0.000
141	A	177	GLU	-1	-0.794	-0.872	41.903	0.056	0.056	0.000	0.000	0.000	0.000
142	A	178	CYS	0	-0.054	-0.024	39.000	0.004	0.004	0.000	0.000	0.000	0.000
143	A	179	LEU	0	-0.056	-0.024	40.371	0.004	0.004	0.000	0.000	0.000	0.000
144	A	180	GLY	0	0.043	0.020	43.007	0.001	0.001	0.000	0.000	0.000	0.000
145	A	181	MET	0	-0.011	0.001	36.178	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	182	ALA	0	0.015	0.002	38.621	0.003	0.003	0.000	0.000	0.000	0.000
147	A	183	VAL	0	-0.041	-0.023	39.662	0.002	0.002	0.000	0.000	0.000	0.000
148	A	184	LEU	0	0.008	0.003	40.090	0.000	0.000	0.000	0.000	0.000	0.000
149	A	185	ASP	-1	-0.739	-0.858	34.605	0.104	0.104	0.000	0.000	0.000	0.000
150	A	186	MET	0	-0.049	0.008	37.537	0.001	0.001	0.000	0.000	0.000	0.000
151	A	187	MET	0	-0.044	-0.030	39.699	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	188	ARG	1	0.752	0.847	32.772	-0.104	-0.104	0.000	0.000	0.000	0.000
153	A	189	ILE	0	0.038	0.019	34.680	0.001	0.001	0.000	0.000	0.000	0.000
154	A	190	ALA	0	-0.044	-0.016	37.236	0.000	0.000	0.000	0.000	0.000	0.000
155	A	191	LYS	1	0.802	0.883	39.597	-0.060	-0.060	0.000	0.000	0.000	0.000
156	A	192	GLU	-1	-0.741	-0.841	33.799	0.092	0.092	0.000	0.000	0.000	0.000
157	A	193	ASN	0	-0.036	-0.010	34.304	0.007	0.007	0.000	0.000	0.000	0.000
158	A	194	ASP	-1	-0.883	-0.934	38.187	0.063	0.063	0.000	0.000	0.000	0.000
159	A	195	GLN	0	-0.019	0.006	39.747	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	196	THR	0	-0.008	-0.011	42.951	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	197	PRO	0	0.012	-0.017	44.025	0.003	0.003	0.000	0.000	0.000	0.000
162	A	198	LEU	0	0.001	-0.008	44.803	0.003	0.003	0.000	0.000	0.000	0.000
163	A	199	ALA	0	0.034	0.030	44.818	0.001	0.001	0.000	0.000	0.000	0.000
164	A	200	ILE	0	0.074	0.046	38.293	0.003	0.003	0.000	0.000	0.000	0.000
165	A	201	TYR	0	-0.025	-0.038	41.666	0.003	0.003	0.000	0.000	0.000	0.000
166	A	202	ASN	0	-0.097	-0.058	43.780	0.001	0.001	0.000	0.000	0.000	0.000
167	A	203	SER	0	0.000	0.012	40.180	0.000	0.000	0.000	0.000	0.000	0.000
168	A	204	ILE	0	-0.006	-0.003	36.261	0.006	0.006	0.000	0.000	0.000	0.000
169	A	205	SER	0	-0.009	0.006	39.401	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	206	TYR	0	0.091	0.032	38.945	0.005	0.005	0.000	0.000	0.000	0.000
171	A	207	LYS	1	0.799	0.896	39.114	-0.080	-0.080	0.000	0.000	0.000	0.000
172	A	208	THR	0	-0.025	-0.017	33.609	0.006	0.006	0.000	0.000	0.000	0.000
173	A	209	PHE	0	0.006	-0.007	34.037	0.006	0.006	0.000	0.000	0.000	0.000
174	A	210	LEU	0	-0.013	0.005	35.924	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	211	PRO	0	0.044	0.029	33.451	0.006	0.006	0.000	0.000	0.000	0.000
176	A	212	LYS	1	0.833	0.915	27.280	-0.184	-0.184	0.000	0.000	0.000	0.000
177	A	213	CYS	0	-0.010	0.015	33.911	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	214	ILE	0	0.053	0.016	36.623	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	215	ARG	1	0.911	0.952	34.441	-0.122	-0.122	0.000	0.000	0.000	0.000
180	A	216	ALA	0	-0.007	0.005	37.663	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	217	LYS	1	0.911	0.966	39.552	-0.065	-0.065	0.000	0.000	0.000	0.000
182	A	218	ILE	0	-0.039	-0.010	42.255	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	219	GLN	0	-0.032	-0.029	39.933	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	220	ASP	-1	-0.845	-0.906	43.580	0.073	0.073	0.000	0.000	0.000	0.000
185	A	221	TYR	0	-0.074	-0.042	45.879	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	222	HIS	0	0.134	0.051	48.909	0.003	0.003	0.000	0.000	0.000	0.000
187	A	223	ILE	0	0.039	0.016	50.590	0.001	0.001	0.000	0.000	0.000	0.000
188	A	224	LEU	0	0.069	0.021	51.649	0.001	0.001	0.000	0.000	0.000	0.000
189	A	225	THR	0	-0.021	-0.002	50.686	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	226	ARG	1	0.903	0.961	46.283	-0.067	-0.067	0.000	0.000	0.000	0.000
191	A	227	LYS	1	0.921	0.968	48.833	-0.052	-0.052	0.000	0.000	0.000	0.000
192	A	228	ARG	1	0.956	0.961	51.376	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	229	ILE	0	0.017	0.015	46.501	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	230	ARG	1	0.975	0.998	46.273	-0.071	-0.071	0.000	0.000	0.000	0.000
195	A	231	TYR	0	0.044	0.012	48.345	0.000	0.000	0.000	0.000	0.000	0.000
196	A	232	ARG	1	0.812	0.868	48.935	-0.054	-0.054	0.000	0.000	0.000	0.000
197	A	233	PHE	0	0.028	0.018	42.057	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	234	ARG	1	0.901	0.947	47.900	-0.055	-0.055	0.000	0.000	0.000	0.000
199	A	235	ARG	1	0.909	0.969	49.470	-0.045	-0.045	0.000	0.000	0.000	0.000
200	A	236	PHE	0	0.046	0.022	47.565	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	237	ILE	0	0.029	0.012	44.099	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	238	GLN	0	0.016	0.010	48.173	0.001	0.001	0.000	0.000	0.000	0.000
203	A	239	GLN	0	-0.019	-0.001	51.691	0.000	0.000	0.000	0.000	0.000	0.000
204	A	240	PHE	0	0.024	0.014	47.983	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	241	SER	0	-0.025	-0.016	49.005	0.000	0.000	0.000	0.000	0.000	0.000
206	A	242	GLN	0	0.021	0.012	50.089	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	243	CYS	0	-0.079	-0.027	47.291	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	244	LYS	1	1.046	1.000	48.054	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	245	ALA	0	-0.018	0.015	45.084	0.000	0.000	0.000	0.000	0.000	0.000
210	A	246	THR	0	0.077	0.019	41.533	0.003	0.003	0.000	0.000	0.000	0.000
211	A	247	ALA	0	0.066	0.022	37.342	0.000	0.000	0.000	0.000	0.000	0.000
212	A	248	ARG	1	0.848	0.884	35.551	-0.048	-0.048	0.000	0.000	0.000	0.000
213	A	249	ASN	0	0.032	0.031	38.577	0.000	0.000	0.000	0.000	0.000	0.000
214	A	250	LEU	0	-0.003	0.005	39.920	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	251	LYS	1	0.893	0.955	32.310	-0.088	-0.088	0.000	0.000	0.000	0.000
216	A	252	LEU	0	0.031	0.020	36.995	0.001	0.001	0.000	0.000	0.000	0.000
217	A	253	LYS	1	0.901	0.946	38.851	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	254	TYR	0	-0.021	-0.029	33.786	0.000	0.000	0.000	0.000	0.000	0.000
219	A	255	LEU	0	0.020	0.010	32.903	0.001	0.001	0.000	0.000	0.000	0.000
220	A	256	ILE	0	0.007	0.012	36.898	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	257	ASN	0	-0.047	-0.044	40.442	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	258	LEU	0	0.014	0.004	33.098	0.000	0.000	0.000	0.000	0.000	0.000
223	A	259	GLU	-1	-0.761	-0.843	37.109	0.041	0.041	0.000	0.000	0.000	0.000
224	A	260	THR	0	-0.045	-0.020	38.040	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	261	LEU	0	-0.052	-0.002	38.028	0.000	0.000	0.000	0.000	0.000	0.000
226	A	262	GLN	0	-0.043	-0.058	34.810	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	263	SER	0	0.069	0.033	35.923	0.002	0.002	0.000	0.000	0.000	0.000
228	A	264	ALA	0	-0.018	-0.010	32.043	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	265	PHE	0	-0.030	-0.024	30.224	0.006	0.006	0.000	0.000	0.000	0.000
230	A	266	TYR	0	-0.065	-0.029	30.707	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	267	THR	0	-0.034	-0.011	32.406	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	268	GLU	-1	-0.748	-0.834	27.065	0.051	0.051	0.000	0.000	0.000	0.000
233	A	269	LYS	1	0.922	0.941	30.347	-0.050	-0.050	0.000	0.000	0.000	0.000
234	A	270	PHE	0	0.031	0.019	26.555	0.004	0.004	0.000	0.000	0.000	0.000
235	A	271	GLU	-1	-0.798	-0.855	31.126	0.031	0.031	0.000	0.000	0.000	0.000
236	A	272	VAL	0	-0.015	0.005	32.457	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	285	PHE	0	0.023	0.009	38.098	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	286	ALA	0	-0.041	-0.026	38.153	0.001	0.001	0.000	0.000	0.000	0.000
239	A	287	THR	0	-0.021	-0.001	35.530	0.001	0.001	0.000	0.000	0.000	0.000
240	A	288	ILE	0	0.007	-0.011	34.597	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	289	ILE	0	-0.044	-0.031	34.467	0.005	0.005	0.000	0.000	0.000	0.000
242	A	290	ILE	0	-0.005	0.010	31.683	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	291	THR	0	0.006	-0.002	33.847	0.005	0.005	0.000	0.000	0.000	0.000
244	A	292	GLY	0	0.076	0.041	35.331	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	293	ASN	0	-0.043	-0.070	36.353	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	294	GLY	0	0.007	0.015	39.200	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	295	GLY	0	-0.009	0.014	38.548	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	296	ILE	0	0.004	-0.006	36.010	0.003	0.003	0.000	0.000	0.000	0.000
249	A	297	GLN	0	0.012	-0.007	38.118	0.000	0.000	0.000	0.000	0.000	0.000
250	A	298	TRP	0	-0.002	-0.009	38.432	0.000	0.000	0.000	0.000	0.000	0.000
251	A	299	SER	0	-0.007	-0.003	40.232	0.000	0.000	0.000	0.000	0.000	0.000
252	A	300	ARG	1	0.966	0.979	40.760	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	301	GLY	0	-0.039	-0.036	36.956	0.003	0.003	0.000	0.000	0.000	0.000
254	A	314	LEU	0	-0.044	-0.029	41.067	0.000	0.000	0.000	0.000	0.000	0.000
255	A	315	GLN	0	0.007	0.015	43.800	0.001	0.001	0.000	0.000	0.000	0.000
256	A	316	LEU	0	0.010	-0.001	42.342	0.001	0.001	0.000	0.000	0.000	0.000
257	A	317	TYR	0	-0.016	-0.004	39.803	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	318	CYS	0	-0.066	-0.045	40.301	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	319	ASP	-1	-0.711	-0.817	40.513	0.008	0.008	0.000	0.000	0.000	0.000
260	A	320	PHE	0	0.033	0.008	34.575	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	321	PRO	0	-0.016	-0.027	38.510	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	322	ASN	0	-0.051	-0.007	40.931	0.000	0.000	0.000	0.000	0.000	0.000
263	A	323	ILE	0	0.013	0.017	36.814	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	324	ILE	0	-0.029	-0.011	39.754	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	325	ASP	-1	-0.922	-0.974	35.517	-0.042	-0.042	0.000	0.000	0.000	0.000
266	A	326	VAL	0	-0.021	-0.016	32.223	0.005	0.005	0.000	0.000	0.000	0.000
267	A	327	SER	0	0.027	0.024	32.225	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	328	ILE	0	-0.027	-0.009	26.715	0.007	0.007	0.000	0.000	0.000	0.000
269	A	329	LYS	1	0.881	0.941	30.615	0.025	0.025	0.000	0.000	0.000	0.000
270	A	339	SER	0	-0.054	-0.032	27.834	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	340	ARG	1	0.890	0.940	24.987	0.055	0.055	0.000	0.000	0.000	0.000
272	A	341	VAL	0	0.059	0.042	29.692	0.005	0.005	0.000	0.000	0.000	0.000
273	A	342	VAL	0	-0.029	-0.019	30.201	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	343	THR	0	-0.016	-0.005	33.167	0.003	0.003	0.000	0.000	0.000	0.000
275	A	344	ILE	0	-0.020	-0.009	34.837	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	345	HIS	0	0.028	0.007	37.103	0.005	0.005	0.000	0.000	0.000	0.000
277	A	346	LYS	1	0.868	0.937	40.203	0.004	0.004	0.000	0.000	0.000	0.000
278	A	347	GLN	0	-0.010	-0.028	42.845	0.000	0.000	0.000	0.000	0.000	0.000
279	A	348	ASP	-1	-0.843	-0.909	45.609	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	349	GLY	0	0.023	0.021	45.857	0.000	0.000	0.000	0.000	0.000	0.000
281	A	350	LYS	1	0.896	0.956	46.291	0.001	0.001	0.000	0.000	0.000	0.000
282	A	351	ASN	0	0.023	-0.007	41.458	0.002	0.002	0.000	0.000	0.000	0.000
283	A	352	LEU	0	-0.026	0.004	38.909	0.002	0.002	0.000	0.000	0.000	0.000
284	A	353	GLU	-1	-0.870	-0.935	37.447	-0.022	-0.022	0.000	0.000	0.000	0.000
285	A	354	ILE	0	-0.021	-0.012	33.212	0.003	0.003	0.000	0.000	0.000	0.000
286	A	355	GLU	-1	-0.868	-0.921	32.482	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	356	LEU	0	-0.023	-0.014	28.417	0.005	0.005	0.000	0.000	0.000	0.000
288	A	357	SER	0	0.000	-0.046	26.409	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	358	SER	0	0.030	0.007	23.022	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	359	LEU	0	0.044	0.011	19.930	0.002	0.002	0.000	0.000	0.000	0.000
291	A	360	ARG	1	0.894	0.941	15.816	-0.038	-0.038	0.000	0.000	0.000	0.000
292	A	361	GLU	-1	-0.798	-0.860	21.392	0.030	0.030	0.000	0.000	0.000	0.000
293	A	362	ALA	0	0.035	0.015	24.507	0.001	0.001	0.000	0.000	0.000	0.000
294	A	363	LEU	0	0.041	0.018	21.127	0.001	0.001	0.000	0.000	0.000	0.000
295	A	364	SER	0	0.023	0.034	22.553	0.000	0.000	0.000	0.000	0.000	0.000
296	A	365	PHE	0	0.040	0.016	24.096	0.002	0.002	0.000	0.000	0.000	0.000
297	A	366	VAL	0	0.032	0.000	27.757	0.001	0.001	0.000	0.000	0.000	0.000
298	A	367	SER	0	-0.015	-0.033	24.469	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	368	LEU	0	-0.055	-0.011	26.740	0.001	0.001	0.000	0.000	0.000	0.000
300	A	369	ILE	0	0.012	0.001	28.850	0.001	0.001	0.000	0.000	0.000	0.000
301	A	370	ASP	-1	-0.762	-0.862	28.845	-0.033	-0.033	0.000	0.000	0.000	0.000
302	A	371	GLY	0	0.028	0.009	29.058	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	372	TYR	0	0.054	0.025	29.904	0.002	0.002	0.000	0.000	0.000	0.000
304	A	373	TYR	0	-0.025	0.013	33.126	0.000	0.000	0.000	0.000	0.000	0.000
305	A	374	ARG	1	0.768	0.860	28.924	0.031	0.031	0.000	0.000	0.000	0.000
306	A	375	LEU	0	-0.008	0.000	31.015	0.001	0.001	0.000	0.000	0.000	0.000
307	A	376	THR	0	-0.068	-0.060	34.909	0.002	0.002	0.000	0.000	0.000	0.000
308	A	377	ALA	0	-0.053	-0.004	37.708	0.000	0.000	0.000	0.000	0.000	0.000
309	A	378	ASP	-1	-0.819	-0.940	37.335	-0.025	-0.025	0.000	0.000	0.000	0.000
310	A	379	ALA	0	0.000	0.005	34.772	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	380	HIS	0	-0.032	-0.019	33.548	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	381	HIS	0	0.037	0.038	33.663	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	382	TYR	0	-0.001	-0.013	30.445	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	383	LEU	0	-0.023	0.008	32.210	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	384	CYS	0	0.012	0.015	29.375	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	385	LYS	1	0.974	0.972	28.762	0.058	0.058	0.000	0.000	0.000	0.000
317	A	386	GLU	-1	-0.859	-0.940	25.529	-0.068	-0.068	0.000	0.000	0.000	0.000
318	A	387	VAL	0	-0.039	-0.011	23.952	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	388	ALA	0	-0.010	0.008	24.963	0.004	0.004	0.000	0.000	0.000	0.000
320	A	389	PRO	0	-0.003	-0.004	23.914	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	390	PRO	0	0.056	0.029	20.522	0.003	0.003	0.000	0.000	0.000	0.000
322	A	391	ALA	0	0.047	0.023	23.757	0.002	0.002	0.000	0.000	0.000	0.000
323	A	392	VAL	0	-0.055	-0.028	25.710	0.006	0.006	0.000	0.000	0.000	0.000
324	A	393	LEU	0	-0.006	0.000	25.435	0.004	0.004	0.000	0.000	0.000	0.000
325	A	394	GLU	-1	-0.765	-0.845	25.456	-0.103	-0.103	0.000	0.000	0.000	0.000
326	A	395	ASN	0	-0.034	-0.024	28.389	0.000	0.000	0.000	0.000	0.000	0.000
327	A	396	ILE	0	-0.033	-0.016	31.271	0.004	0.004	0.000	0.000	0.000	0.000
328	A	397	GLN	0	-0.007	-0.002	30.094	0.007	0.007	0.000	0.000	0.000	0.000
329	A	398	SER	0	-0.043	-0.038	31.823	0.001	0.001	0.000	0.000	0.000	0.000
330	A	399	ASN	0	-0.058	-0.028	34.373	0.006	0.006	0.000	0.000	0.000	0.000
331	A	400	CYS	0	-0.027	0.026	31.738	0.006	0.006	0.000	0.000	0.000	0.000
332	A	401	HIS	0	0.046	-0.003	34.227	0.003	0.003	0.000	0.000	0.000	0.000
333	A	402	GLY	0	0.105	0.036	32.370	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	403	PRO	0	-0.013	0.015	31.048	0.001	0.001	0.000	0.000	0.000	0.000
335	A	404	ILE	0	-0.026	-0.019	33.940	0.005	0.005	0.000	0.000	0.000	0.000
336	A	405	SER	0	0.021	-0.003	37.732	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	406	MET	0	0.023	0.007	40.131	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	407	ASP	-1	-0.819	-0.890	42.517	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	408	PHE	0	-0.001	-0.005	41.911	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	409	ALA	0	0.011	0.011	41.357	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	410	ILE	0	0.057	0.024	43.277	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	411	SER	0	-0.057	-0.021	46.556	0.000	0.000	0.000	0.000	0.000	0.000
343	A	412	LYS	1	0.833	0.911	41.344	0.020	0.020	0.000	0.000	0.000	0.000
344	A	413	LEU	0	0.022	0.019	45.741	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	414	LYS	1	0.935	0.973	48.246	0.009	0.009	0.000	0.000	0.000	0.000
346	A	415	LYS	1	0.852	0.928	46.413	0.014	0.014	0.000	0.000	0.000	0.000
347	A	416	ALA	0	-0.031	0.000	48.812	0.000	0.000	0.000	0.000	0.000	0.000
348	A	417	GLY	0	0.027	0.012	50.947	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	418	ASN	0	-0.033	-0.017	51.536	0.001	0.001	0.000	0.000	0.000	0.000
350	A	419	GLN	0	0.056	0.039	52.078	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	420	THR	0	0.071	0.024	51.166	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	421	GLY	0	0.081	0.050	49.232	0.000	0.000	0.000	0.000	0.000	0.000
353	A	422	LEU	0	-0.067	-0.010	47.255	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	423	TYR	0	0.011	-0.029	40.086	0.000	0.000	0.000	0.000	0.000	0.000
355	A	424	VAL	0	-0.054	-0.022	40.230	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	425	LEU	0	0.036	0.024	34.781	0.001	0.001	0.000	0.000	0.000	0.000
357	A	426	ARG	1	0.839	0.930	35.599	0.023	0.023	0.000	0.000	0.000	0.000
358	A	427	CYS	0	0.056	0.039	30.773	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	428	SER	0	-0.018	-0.027	31.199	0.007	0.007	0.000	0.000	0.000	0.000
360	A	429	PRO	0	-0.041	-0.038	31.506	0.000	0.000	0.000	0.000	0.000	0.000
361	A	430	LYS	1	0.927	0.959	31.832	0.008	0.008	0.000	0.000	0.000	0.000
362	A	431	ASP	-1	-0.775	-0.868	28.344	-0.018	-0.018	0.000	0.000	0.000	0.000
363	A	432	PHE	0	0.054	0.009	24.182	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	433	ASN	0	0.012	0.027	22.375	0.001	0.001	0.000	0.000	0.000	0.000
365	A	434	LYS	1	0.846	0.920	26.202	0.026	0.026	0.000	0.000	0.000	0.000
366	A	435	TYR	0	0.043	0.021	27.209	0.003	0.003	0.000	0.000	0.000	0.000
367	A	436	PHE	0	-0.081	-0.042	32.841	0.002	0.002	0.000	0.000	0.000	0.000
368	A	437	LEU	0	0.031	0.025	36.641	0.000	0.000	0.000	0.000	0.000	0.000
369	A	438	THR	0	-0.076	-0.049	39.293	0.002	0.002	0.000	0.000	0.000	0.000
370	A	439	PHE	0	0.056	0.014	42.516	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	440	ALA	0	-0.019	-0.015	46.156	0.002	0.002	0.000	0.000	0.000	0.000
372	A	441	VAL	0	-0.001	0.003	49.752	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	442	GLU	-1	-0.910	-0.951	52.531	-0.014	-0.014	0.000	0.000	0.000	0.000
374	A	443	ARG	1	0.851	0.898	52.262	0.014	0.014	0.000	0.000	0.000	0.000
375	A	444	GLU	-1	-0.911	-0.949	58.043	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	445	ASN	0	-0.026	-0.016	61.027	0.000	0.000	0.000	0.000	0.000	0.000
377	A	446	VAL	0	-0.028	-0.002	55.889	0.000	0.000	0.000	0.000	0.000	0.000
378	A	447	ILE	0	0.015	0.015	52.998	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	448	GLU	-1	-0.840	-0.897	50.541	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	449	TYR	0	-0.026	-0.050	47.181	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	450	LYS	1	0.829	0.905	45.466	0.017	0.017	0.000	0.000	0.000	0.000
382	A	451	HIS	0	0.047	0.018	40.242	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	452	CYS	0	0.035	0.048	39.564	0.001	0.001	0.000	0.000	0.000	0.000
384	A	453	LEU	0	-0.008	-0.011	33.773	0.001	0.001	0.000	0.000	0.000	0.000
385	A	454	ILE	0	0.011	0.007	31.295	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	455	THR	0	0.010	-0.007	28.924	0.006	0.006	0.000	0.000	0.000	0.000
387	A	456	LYS	1	0.806	0.909	23.454	0.113	0.113	0.000	0.000	0.000	0.000
388	A	457	ASN	0	-0.004	-0.014	24.921	0.012	0.012	0.000	0.000	0.000	0.000
389	A	458	GLU	-1	-0.887	-0.942	17.930	-0.201	-0.201	0.000	0.000	0.000	0.000
390	A	459	ASN	0	-0.013	-0.010	19.269	0.003	0.003	0.000	0.000	0.000	0.000
391	A	460	GLU	-1	-0.875	-0.927	20.270	-0.161	-0.161	0.000	0.000	0.000	0.000
392	A	461	GLU	-1	-0.924	-0.969	22.956	-0.111	-0.111	0.000	0.000	0.000	0.000
393	A	462	TYR	0	-0.086	-0.080	26.122	0.013	0.013	0.000	0.000	0.000	0.000
394	A	463	ASN	0	-0.023	-0.017	28.990	0.004	0.004	0.000	0.000	0.000	0.000
395	A	464	LEU	0	-0.013	0.000	31.827	0.003	0.003	0.000	0.000	0.000	0.000
396	A	465	SER	0	0.012	-0.002	35.314	0.001	0.001	0.000	0.000	0.000	0.000
397	A	466	GLY	0	0.024	0.015	36.674	0.002	0.002	0.000	0.000	0.000	0.000
398	A	467	THR	0	-0.071	-0.035	37.146	0.000	0.000	0.000	0.000	0.000	0.000
399	A	468	LYS	1	1.001	0.982	35.874	0.054	0.054	0.000	0.000	0.000	0.000
400	A	469	LYS	1	0.819	0.931	34.849	0.051	0.051	0.000	0.000	0.000	0.000
401	A	470	ASN	0	0.001	0.005	29.614	0.002	0.002	0.000	0.000	0.000	0.000
402	A	471	PHE	0	-0.032	-0.020	29.819	0.004	0.004	0.000	0.000	0.000	0.000
403	A	472	SER	0	0.063	0.026	27.258	-0.006	-0.006	0.000	0.000	0.000	0.000
404	A	473	SER	0	-0.010	-0.037	27.010	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	474	LEU	0	0.037	0.011	29.296	0.006	0.006	0.000	0.000	0.000	0.000
406	A	475	LYS	1	0.942	0.980	31.867	0.074	0.074	0.000	0.000	0.000	0.000
407	A	476	ASP	-1	-0.834	-0.876	31.125	-0.089	-0.089	0.000	0.000	0.000	0.000
408	A	477	LEU	0	-0.019	0.002	32.916	0.004	0.004	0.000	0.000	0.000	0.000
409	A	478	LEU	0	-0.002	-0.017	35.042	0.004	0.004	0.000	0.000	0.000	0.000
410	A	479	ASN	0	-0.067	-0.042	37.276	0.002	0.002	0.000	0.000	0.000	0.000
411	A	480	CYS	0	-0.025	0.003	37.725	0.001	0.001	0.000	0.000	0.000	0.000
412	A	481	TYR	0	0.039	-0.015	37.155	0.002	0.002	0.000	0.000	0.000	0.000
413	A	482	GLN	0	0.056	0.062	41.348	0.005	0.005	0.000	0.000	0.000	0.000
414	A	483	MET	0	-0.062	-0.028	43.633	0.000	0.000	0.000	0.000	0.000	0.000
415	A	484	GLU	-1	-0.817	-0.880	43.190	-0.044	-0.044	0.000	0.000	0.000	0.000
416	A	485	THR	0	-0.069	-0.039	46.040	0.002	0.002	0.000	0.000	0.000	0.000
417	A	486	VAL	0	-0.003	0.002	41.776	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	487	ARG	1	0.952	0.966	44.653	0.033	0.033	0.000	0.000	0.000	0.000
419	A	488	SER	0	-0.016	-0.009	44.505	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	489	ASP	-1	-0.840	-0.927	46.199	-0.017	-0.017	0.000	0.000	0.000	0.000
421	A	490	ASN	0	-0.021	-0.009	48.512	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	491	ILE	0	0.003	0.016	49.214	0.001	0.001	0.000	0.000	0.000	0.000
423	A	492	ILE	0	-0.019	-0.012	49.238	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	493	PHE	0	0.007	0.001	47.027	0.001	0.001	0.000	0.000	0.000	0.000
425	A	494	GLN	0	0.012	0.007	47.137	0.000	0.000	0.000	0.000	0.000	0.000
426	A	495	PHE	0	-0.015	-0.002	42.143	0.002	0.002	0.000	0.000	0.000	0.000
427	A	496	THR	0	-0.012	-0.027	45.126	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	497	LYS	1	0.884	0.933	45.252	0.027	0.027	0.000	0.000	0.000	0.000
429	A	498	CYS	0	0.015	0.018	40.926	0.001	0.001	0.000	0.000	0.000	0.000
430	A	499	CYS	0	-0.042	-0.010	42.934	0.002	0.002	0.000	0.000	0.000	0.000
431	A	500	PRO	0	0.002	0.006	40.618	0.000	0.000	0.000	0.000	0.000	0.000
432	A	501	PRO	0	0.011	0.001	37.019	0.004	0.004	0.000	0.000	0.000	0.000
433	A	502	LYS	1	0.894	0.941	40.198	0.024	0.024	0.000	0.000	0.000	0.000
434	A	503	PRO	0	0.052	0.033	41.089	0.001	0.001	0.000	0.000	0.000	0.000
435	A	504	LYS	1	0.929	0.966	41.120	0.018	0.018	0.000	0.000	0.000	0.000
436	A	505	ASP	-1	-0.861	-0.916	42.760	-0.013	-0.013	0.000	0.000	0.000	0.000
437	A	506	LYS	1	0.875	0.934	41.941	0.008	0.008	0.000	0.000	0.000	0.000
438	A	507	SER	0	-0.008	-0.009	39.263	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	508	ASN	0	0.020	0.004	36.880	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	509	LEU	0	0.010	0.011	33.676	0.003	0.003	0.000	0.000	0.000	0.000
441	A	510	LEU	0	-0.029	0.008	35.566	0.001	0.001	0.000	0.000	0.000	0.000
442	A	511	VAL	0	-0.015	-0.017	36.280	0.002	0.002	0.000	0.000	0.000	0.000
443	A	512	PHE	0	-0.054	-0.007	39.420	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	513	ARG	1	0.811	0.848	39.148	-0.006	-0.006	0.000	0.000	0.000	0.000
445	A	514	THR	0	-0.013	-0.009	43.471	-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)