FMO DATABASE

FMODB ID: VQ341

Calculation Name: 1UUS-A-Xray372

Preferred Name:

Target Type:

Ligand Name: o-phosphotyrosine

ligand 3-letter code: PTR

PDB ID: 1UUS

Chain ID: A

ChEMBL ID:

UniProt ID: O00910

Base Structure: X-ray

Registration Date: 2023-09-24

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	469
LigandCharge	PTR=-2,CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8342141.096773
FMO2-HF: Nuclear repulsion	8157825.032066
FMO2-HF: Total energy	-184316.064707
FMO2-MP2: Total energy	-184858.481995

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:239:PRO)

Summations of interaction energy for fragment #1(A:239: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.
-13.106	-6.633	15.788	-7.455	-14.81	-0.042

Interaction energy analysis for fragmet #1(A:239:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.028

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	241	LEU	0	0.008	0.015	3.527	0.868	2.394	-0.013	-0.575	-0.939	0.000
4	A	242	SER	0	-0.039	-0.017	6.318	-0.240	-0.240	0.000	0.000	0.000	0.000
5	A	243	SER	0	0.133	0.052	8.869	-0.099	-0.099	0.000	0.000	0.000	0.000
6	A	244	PRO	0	-0.086	-0.038	11.577	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	245	GLN	0	0.066	0.013	14.297	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	246	PRO	0	-0.009	0.008	16.420	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	247	ILE	0	0.031	0.010	14.662	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	248	LEU	0	0.018	-0.004	15.301	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	249	ASP	-1	-0.884	-0.939	19.580	0.135	0.135	0.000	0.000	0.000	0.000
12	A	250	THR	0	-0.090	-0.042	22.218	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	251	ILE	0	0.035	0.000	20.680	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	252	TYR	0	-0.033	-0.003	23.412	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	253	LYS	1	0.985	0.987	25.030	-0.108	-0.108	0.000	0.000	0.000	0.000
16	A	254	LEU	0	0.027	0.047	26.446	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	255	LEU	0	0.034	0.037	25.611	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	256	SER	0	-0.029	-0.018	29.060	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	257	GLU	-1	-0.937	-0.977	31.251	0.102	0.102	0.000	0.000	0.000	0.000
20	A	258	GLN	0	-0.033	-0.042	29.741	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	259	GLU	-1	-0.966	-0.977	31.873	0.106	0.106	0.000	0.000	0.000	0.000
22	A	260	GLN	0	-0.015	-0.008	34.323	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	261	THR	0	-0.051	-0.022	36.551	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	262	LEU	0	-0.002	-0.024	34.640	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	263	VAL	0	-0.014	0.010	38.476	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	264	GLN	0	-0.032	-0.026	40.731	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	265	MET	0	0.029	0.033	39.567	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	266	ILE	0	0.015	0.011	40.160	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	267	HIS	0	-0.017	0.001	43.961	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	268	GLU	-1	-0.929	-0.975	46.106	0.066	0.066	0.000	0.000	0.000	0.000
31	A	269	GLN	0	-0.012	-0.009	44.900	0.000	0.000	0.000	0.000	0.000	0.000
32	A	270	SER	0	0.002	-0.010	47.732	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	271	LEU	0	-0.040	-0.023	49.859	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	272	LEU	0	-0.011	-0.015	49.682	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	273	LEU	0	-0.029	-0.010	49.460	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	274	ASN	0	-0.050	-0.013	53.268	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	275	ARG	1	0.876	0.946	55.713	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	276	LEU	0	0.007	0.014	54.148	0.000	0.000	0.000	0.000	0.000	0.000
39	A	277	PRO	0	-0.023	0.003	57.933	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	278	PRO	0	0.040	0.006	60.971	0.001	0.001	0.000	0.000	0.000	0.000
41	A	279	THR	0	-0.105	-0.046	61.087	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	280	LEU	0	-0.001	-0.011	56.345	0.000	0.000	0.000	0.000	0.000	0.000
43	A	281	ASP	-1	-0.850	-0.916	59.824	0.041	0.041	0.000	0.000	0.000	0.000
44	A	282	GLU	-1	-0.836	-0.928	56.825	0.055	0.055	0.000	0.000	0.000	0.000
45	A	283	ASN	0	-0.063	-0.025	57.499	0.003	0.003	0.000	0.000	0.000	0.000
46	A	284	SER	0	0.091	0.036	57.664	0.000	0.000	0.000	0.000	0.000	0.000
47	A	285	LEU	0	-0.030	-0.027	53.877	0.001	0.001	0.000	0.000	0.000	0.000
48	A	286	ALA	0	-0.024	0.001	52.879	0.003	0.003	0.000	0.000	0.000	0.000
49	A	287	PRO	0	0.020	-0.003	51.584	0.003	0.003	0.000	0.000	0.000	0.000
50	A	288	LEU	0	0.074	0.038	49.620	0.003	0.003	0.000	0.000	0.000	0.000
51	A	289	LYS	1	0.935	0.970	48.129	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	290	SER	0	-0.070	-0.027	47.186	0.004	0.004	0.000	0.000	0.000	0.000
53	A	291	LEU	0	0.032	0.012	43.731	0.004	0.004	0.000	0.000	0.000	0.000
54	A	292	SER	0	0.017	0.014	43.530	0.005	0.005	0.000	0.000	0.000	0.000
55	A	293	GLN	0	-0.010	-0.002	42.032	0.010	0.010	0.000	0.000	0.000	0.000
56	A	294	LYS	1	0.981	0.982	41.002	-0.069	-0.069	0.000	0.000	0.000	0.000
57	A	295	GLN	0	0.013	-0.004	39.175	0.007	0.007	0.000	0.000	0.000	0.000
58	A	296	ILE	0	0.026	0.019	37.718	0.008	0.008	0.000	0.000	0.000	0.000
59	A	297	THR	0	-0.019	0.000	36.487	0.008	0.008	0.000	0.000	0.000	0.000
60	A	298	LEU	0	-0.028	-0.014	33.567	0.008	0.008	0.000	0.000	0.000	0.000
61	A	299	SER	0	0.056	0.000	33.267	0.010	0.010	0.000	0.000	0.000	0.000
62	A	300	GLY	0	0.004	0.012	31.961	0.012	0.012	0.000	0.000	0.000	0.000
63	A	301	GLN	0	-0.041	-0.018	30.251	0.007	0.007	0.000	0.000	0.000	0.000
64	A	302	MET	0	0.058	0.034	28.485	0.017	0.017	0.000	0.000	0.000	0.000
65	A	303	ASN	0	-0.003	0.001	27.254	0.007	0.007	0.000	0.000	0.000	0.000
66	A	304	THR	0	-0.016	-0.002	25.556	0.026	0.026	0.000	0.000	0.000	0.000
67	A	305	GLU	-1	-0.819	-0.915	24.122	0.224	0.224	0.000	0.000	0.000	0.000
68	A	306	MET	0	-0.017	0.008	21.632	0.026	0.026	0.000	0.000	0.000	0.000
69	A	307	SER	0	-0.043	-0.014	21.374	0.048	0.048	0.000	0.000	0.000	0.000
70	A	308	ALA	0	0.040	0.021	19.917	0.058	0.058	0.000	0.000	0.000	0.000
71	A	309	LEU	0	-0.002	0.000	18.132	0.078	0.078	0.000	0.000	0.000	0.000
72	A	310	ASP	-1	-0.906	-0.979	16.784	0.515	0.515	0.000	0.000	0.000	0.000
73	A	311	ALA	0	-0.066	-0.034	16.194	0.100	0.100	0.000	0.000	0.000	0.000
74	A	312	THR	0	-0.016	-0.030	13.164	0.140	0.140	0.000	0.000	0.000	0.000
75	A	313	LYS	1	0.875	0.951	11.956	-0.512	-0.512	0.000	0.000	0.000	0.000
76	A	314	LYS	1	0.947	0.963	10.909	-0.449	-0.449	0.000	0.000	0.000	0.000
77	A	315	GLY	0	0.017	0.026	10.419	0.190	0.190	0.000	0.000	0.000	0.000
78	A	316	MET	0	0.004	0.028	8.183	0.187	0.187	0.000	0.000	0.000	0.000
79	A	317	ILE	0	-0.014	0.021	2.102	0.669	-0.014	4.753	-1.857	-2.213	0.000
80	A	318	LEU	0	-0.013	-0.015	6.317	-0.533	-0.533	0.000	0.000	0.000	0.000
81	A	319	GLU	-1	-0.873	-0.939	8.728	-0.123	-0.123	0.000	0.000	0.000	0.000
82	A	320	PRO	0	-0.010	-0.016	10.256	0.058	0.058	0.000	0.000	0.000	0.000
83	A	321	THR	0	0.007	0.001	12.893	0.016	0.016	0.000	0.000	0.000	0.000
84	A	322	ASP	-1	-0.841	-0.923	12.747	0.289	0.289	0.000	0.000	0.000	0.000
85	A	323	LEU	0	-0.066	-0.026	10.677	0.033	0.033	0.000	0.000	0.000	0.000
86	A	324	ALA	0	-0.002	-0.013	13.658	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	325	LYS	1	0.940	0.977	17.082	-0.198	-0.198	0.000	0.000	0.000	0.000
88	A	326	LEU	0	0.017	0.025	14.194	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	327	PHE	0	-0.040	-0.045	14.240	0.003	0.003	0.000	0.000	0.000	0.000
90	A	328	ALA	0	-0.005	0.008	18.968	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	329	LEU	0	0.033	0.009	20.255	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	330	LYS	1	0.935	0.972	18.713	-0.435	-0.435	0.000	0.000	0.000	0.000
93	A	331	GLN	0	-0.036	-0.010	22.366	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	332	ASP	-1	-0.871	-0.954	24.858	0.157	0.157	0.000	0.000	0.000	0.000
95	A	333	LEU	0	0.012	0.020	24.658	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	334	GLN	0	-0.015	-0.017	24.392	0.007	0.007	0.000	0.000	0.000	0.000
97	A	335	ILE	0	-0.039	-0.013	28.120	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	336	GLN	0	-0.004	-0.001	30.553	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	337	PHE	0	0.023	0.006	30.155	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	338	LYS	1	0.867	0.926	31.220	-0.165	-0.165	0.000	0.000	0.000	0.000
101	A	339	GLN	0	-0.031	-0.018	34.293	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	340	LEU	0	0.028	0.016	35.011	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	341	SER	0	-0.032	-0.007	35.965	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	342	LEU	0	-0.011	-0.013	37.766	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	343	LEU	0	-0.034	-0.010	39.816	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	344	HIS	0	0.056	0.025	40.296	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	345	ASN	0	0.006	0.007	40.360	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	346	GLU	-1	-0.863	-0.913	43.604	0.069	0.069	0.000	0.000	0.000	0.000
109	A	347	ILE	0	0.007	0.004	45.252	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	348	GLN	0	-0.009	-0.017	44.495	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	349	SER	0	-0.071	-0.061	47.011	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	350	ILE	0	-0.069	-0.028	49.298	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	351	LEU	0	-0.028	-0.016	48.138	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	352	ASN	0	-0.036	-0.005	48.141	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	353	PRO	0	0.080	0.048	50.128	0.003	0.003	0.000	0.000	0.000	0.000
116	A	354	GLN	0	-0.029	-0.017	52.039	0.001	0.001	0.000	0.000	0.000	0.000
117	A	355	HIS	0	-0.069	-0.024	43.604	0.003	0.003	0.000	0.000	0.000	0.000
118	A	356	SER	0	0.018	-0.013	47.143	0.004	0.004	0.000	0.000	0.000	0.000
119	A	357	ALA	0	0.040	0.017	48.461	0.001	0.001	0.000	0.000	0.000	0.000
120	A	358	PRO	0	-0.063	-0.002	43.768	0.001	0.001	0.000	0.000	0.000	0.000
121	A	359	LYS	1	0.953	0.967	44.598	-0.079	-0.079	0.000	0.000	0.000	0.000
122	A	360	PRO	0	0.034	0.028	45.873	0.000	0.000	0.000	0.000	0.000	0.000
123	A	361	ASN	0	0.065	0.011	43.261	0.008	0.008	0.000	0.000	0.000	0.000
124	A	362	VAL	0	-0.017	-0.003	42.094	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	363	ALA	0	0.001	0.000	36.956	0.004	0.004	0.000	0.000	0.000	0.000
126	A	364	LEU	0	-0.006	0.022	36.776	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	365	VAL	0	-0.019	-0.020	32.256	0.009	0.009	0.000	0.000	0.000	0.000
128	A	366	LEU	0	0.003	-0.001	29.299	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	367	LYS	1	0.960	0.992	29.826	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	368	SER	0	0.017	0.001	28.202	0.004	0.004	0.000	0.000	0.000	0.000
131	A	369	GLN	0	0.098	0.052	25.697	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	370	PRO	0	-0.050	-0.018	25.918	0.007	0.007	0.000	0.000	0.000	0.000
133	A	371	PHE	0	-0.010	0.019	24.534	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	372	PRO	0	0.047	0.026	19.274	0.007	0.007	0.000	0.000	0.000	0.000
135	A	373	VAL	0	0.006	-0.021	22.022	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	374	VAL	0	-0.016	0.005	22.624	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	375	ILE	0	-0.029	-0.019	25.115	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	376	SER	0	-0.019	0.000	28.593	0.000	0.000	0.000	0.000	0.000	0.000
139	A	377	LYS	1	0.923	0.951	31.301	-0.042	-0.042	0.000	0.000	0.000	0.000
140	A	378	GLY	0	0.001	0.003	34.672	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	379	LYS	1	0.933	0.984	29.718	-0.060	-0.060	0.000	0.000	0.000	0.000
142	A	380	GLN	0	0.016	-0.014	34.901	0.001	0.001	0.000	0.000	0.000	0.000
143	A	381	LEU	0	-0.104	-0.044	30.503	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	382	GLY	0	0.007	-0.013	33.070	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	383	GLU	-1	-0.849	-0.943	34.776	0.060	0.060	0.000	0.000	0.000	0.000
146	A	384	ASN	0	-0.032	-0.028	33.971	0.003	0.003	0.000	0.000	0.000	0.000
147	A	385	GLN	0	-0.015	0.006	28.657	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	386	LEU	0	0.013	0.019	30.203	0.011	0.011	0.000	0.000	0.000	0.000
149	A	387	VAL	0	-0.023	0.000	32.162	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	388	VAL	0	0.019	0.020	33.155	0.009	0.009	0.000	0.000	0.000	0.000
151	A	389	LEU	0	-0.029	-0.027	34.792	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	390	VAL	0	0.005	0.006	36.854	0.005	0.005	0.000	0.000	0.000	0.000
153	A	391	LEU	0	-0.049	-0.020	34.877	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	392	THR	0	0.016	-0.006	39.488	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	393	GLY	0	0.031	0.028	42.024	0.004	0.004	0.000	0.000	0.000	0.000
156	A	394	ALA	0	-0.028	-0.018	44.273	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	395	ARG	1	0.898	0.959	46.778	-0.066	-0.066	0.000	0.000	0.000	0.000
158	A	396	SER	0	0.008	0.009	47.918	0.002	0.002	0.000	0.000	0.000	0.000
159	A	397	ASN	0	-0.034	-0.026	49.414	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	398	PHE	0	0.020	0.001	45.536	0.000	0.000	0.000	0.000	0.000	0.000
161	A	399	HIS	0	0.031	0.030	51.075	0.000	0.000	0.000	0.000	0.000	0.000
162	A	400	ILE	0	0.024	0.010	45.115	0.002	0.002	0.000	0.000	0.000	0.000
163	A	401	ASN	0	-0.062	-0.037	49.028	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	402	GLY	0	-0.008	-0.005	48.458	0.002	0.002	0.000	0.000	0.000	0.000
165	A	403	PRO	0	-0.007	-0.005	45.203	0.001	0.001	0.000	0.000	0.000	0.000
166	A	404	VAL	0	0.015	-0.001	39.416	0.002	0.002	0.000	0.000	0.000	0.000
167	A	405	LYS	1	0.925	0.956	41.358	-0.070	-0.070	0.000	0.000	0.000	0.000
168	A	406	ALA	0	-0.015	0.010	36.600	0.005	0.005	0.000	0.000	0.000	0.000
169	A	407	THR	0	-0.006	-0.024	36.883	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	408	MET	0	-0.018	0.000	32.802	0.006	0.006	0.000	0.000	0.000	0.000
171	A	409	ILE	0	-0.018	-0.015	32.841	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	410	CYM	-1	-0.800	-0.860	31.686	0.116	0.116	0.000	0.000	0.000	0.000
173	A	411	ASP	-1	-0.945	-0.977	29.310	0.150	0.150	0.000	0.000	0.000	0.000
174	A	412	SER	0	-0.051	-0.038	29.917	0.006	0.006	0.000	0.000	0.000	0.000
175	A	413	HIS	0	0.020	0.127	32.306	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	414	PRO	0	0.177	-0.085	35.592	0.000	0.000	0.000	0.000	0.000	0.000
177	A	415	THR	0	-0.168	-0.045	36.964	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	416	ASN	0	-0.016	0.012	32.588	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	417	LYN	0	0.081	-0.007	33.258	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	418	ASN	0	-0.041	-0.017	33.927	0.002	0.002	0.000	0.000	0.000	0.000
181	A	419	ASN	0	-0.108	-0.048	36.492	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	420	PRO	0	0.022	0.011	40.066	0.002	0.002	0.000	0.000	0.000	0.000
183	A	421	THR	0	-0.022	-0.011	42.503	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	422	THR	0	0.033	0.008	41.978	0.004	0.004	0.000	0.000	0.000	0.000
185	A	423	PRO	0	-0.007	0.008	36.882	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	424	LEU	0	-0.054	-0.023	35.214	0.002	0.002	0.000	0.000	0.000	0.000
187	A	425	GLU	-1	-0.813	-0.912	39.245	0.041	0.041	0.000	0.000	0.000	0.000
188	A	426	MET	0	-0.014	-0.011	40.263	0.001	0.001	0.000	0.000	0.000	0.000
189	A	427	ASP	-1	-0.855	-0.951	39.873	0.066	0.066	0.000	0.000	0.000	0.000
190	A	428	SER	0	-0.063	-0.026	40.924	0.003	0.003	0.000	0.000	0.000	0.000
191	A	429	GLN	0	0.020	0.019	40.278	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	430	PRO	0	-0.006	0.005	43.457	0.002	0.002	0.000	0.000	0.000	0.000
193	A	431	ILE	0	0.007	-0.001	42.938	0.002	0.002	0.000	0.000	0.000	0.000
194	A	432	TYR	0	-0.050	-0.020	42.067	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	433	PRO	0	0.054	0.012	44.005	0.003	0.003	0.000	0.000	0.000	0.000
196	A	434	ALA	0	0.007	0.006	44.769	0.001	0.001	0.000	0.000	0.000	0.000
197	A	435	THR	0	-0.021	-0.001	39.831	0.002	0.002	0.000	0.000	0.000	0.000
198	A	436	LEU	0	0.060	0.033	40.393	0.004	0.004	0.000	0.000	0.000	0.000
199	A	437	THR	0	-0.021	-0.033	37.473	0.005	0.005	0.000	0.000	0.000	0.000
200	A	438	ALA	0	0.046	0.032	38.595	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	439	HIS	1	0.857	0.929	36.995	-0.065	-0.065	0.000	0.000	0.000	0.000
202	A	440	PHE	0	0.031	-0.004	35.745	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	441	PRO	0	0.011	0.036	35.664	0.005	0.005	0.000	0.000	0.000	0.000
204	A	442	LEU	0	0.023	0.000	34.089	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	443	LYS	1	0.950	1.006	36.079	-0.043	-0.043	0.000	0.000	0.000	0.000
206	A	444	PHE	0	-0.002	-0.006	32.012	0.000	0.000	0.000	0.000	0.000	0.000
207	A	445	LEU	0	0.016	0.006	36.133	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	446	ALA	0	-0.046	-0.033	37.047	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	447	GLY	0	-0.019	-0.014	33.703	0.004	0.004	0.000	0.000	0.000	0.000
210	A	448	THR	0	0.049	0.014	30.626	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	449	ARG	1	0.871	0.944	32.572	-0.057	-0.057	0.000	0.000	0.000	0.000
212	A	450	LYS	1	0.859	0.942	27.135	-0.055	-0.055	0.000	0.000	0.000	0.000
213	A	451	CYM	-1	-0.749	-0.845	27.798	0.108	0.108	0.000	0.000	0.000	0.000
214	A	452	SER	0	-0.093	-0.072	24.570	0.009	0.009	0.000	0.000	0.000	0.000
215	A	453	VAL	0	0.030	0.018	26.914	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	454	ASN	0	-0.030	-0.022	26.361	0.007	0.007	0.000	0.000	0.000	0.000
217	A	455	LEU	0	-0.005	0.000	29.713	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	456	LYS	1	0.893	0.946	32.054	-0.121	-0.121	0.000	0.000	0.000	0.000
219	A	457	PHE	0	0.032	0.001	32.601	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	458	GLY	0	0.052	0.031	37.156	0.005	0.005	0.000	0.000	0.000	0.000
221	A	459	VAL	0	-0.013	0.019	40.420	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	460	ASN	0	0.031	0.028	43.776	0.003	0.003	0.000	0.000	0.000	0.000
223	A	461	ILE	0	0.027	0.018	44.399	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	462	ARG	1	0.882	0.955	48.284	-0.050	-0.050	0.000	0.000	0.000	0.000
225	A	463	ASP	-1	-0.826	-0.932	51.914	0.060	0.060	0.000	0.000	0.000	0.000
226	A	464	LEU	0	-0.003	-0.008	52.758	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	465	ASP	-1	-0.932	-0.946	55.637	0.049	0.049	0.000	0.000	0.000	0.000
228	A	466	ASN	0	-0.099	-0.073	56.510	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	467	VAL	0	0.046	0.039	52.221	0.000	0.000	0.000	0.000	0.000	0.000
230	A	468	THR	0	-0.047	-0.031	50.195	0.001	0.001	0.000	0.000	0.000	0.000
231	A	469	THR	0	-0.028	-0.012	45.611	0.001	0.001	0.000	0.000	0.000	0.000
232	A	470	THR	0	-0.014	-0.016	42.795	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	471	VAL	0	-0.014	0.001	40.094	0.003	0.003	0.000	0.000	0.000	0.000
234	A	472	GLU	-1	-0.923	-0.984	37.722	0.095	0.095	0.000	0.000	0.000	0.000
235	A	473	SER	0	-0.045	-0.011	33.509	0.000	0.000	0.000	0.000	0.000	0.000
236	A	474	ASP	-1	-0.848	-0.921	30.279	0.161	0.161	0.000	0.000	0.000	0.000
237	A	475	ALA	0	-0.016	-0.022	29.113	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	476	SER	0	-0.003	0.016	28.145	0.006	0.006	0.000	0.000	0.000	0.000
239	A	477	ASN	0	-0.041	-0.027	22.846	0.016	0.016	0.000	0.000	0.000	0.000
240	A	478	PRO	0	0.034	0.013	22.184	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	479	PHE	0	-0.019	-0.042	24.130	0.001	0.001	0.000	0.000	0.000	0.000
242	A	480	VAL	0	0.039	0.039	25.135	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	481	VAL	0	0.018	0.017	27.543	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	482	ILE	0	-0.010	0.000	27.376	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	483	THR	0	-0.023	-0.031	30.824	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	484	ASN	0	0.063	0.021	31.990	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	485	GLU	-1	-0.904	-0.926	28.477	0.013	0.013	0.000	0.000	0.000	0.000
248	A	486	CYS	0	-0.026	-0.021	28.165	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	487	GLN	0	-0.037	-0.056	28.137	0.008	0.008	0.000	0.000	0.000	0.000
250	A	488	TRP	0	0.068	0.037	18.886	0.006	0.006	0.000	0.000	0.000	0.000
251	A	489	GLU	-1	-0.761	-0.877	20.904	0.035	0.035	0.000	0.000	0.000	0.000
252	A	490	GLY	0	-0.028	-0.018	22.042	0.014	0.014	0.000	0.000	0.000	0.000
253	A	491	SER	0	0.059	0.018	23.609	0.013	0.013	0.000	0.000	0.000	0.000
254	A	492	ALA	0	0.007	-0.003	20.106	0.016	0.016	0.000	0.000	0.000	0.000
255	A	493	GLY	0	0.013	0.014	18.786	0.026	0.026	0.000	0.000	0.000	0.000
256	A	494	VAL	0	-0.046	-0.019	19.455	0.034	0.034	0.000	0.000	0.000	0.000
257	A	495	LEU	0	-0.028	0.002	20.883	0.018	0.018	0.000	0.000	0.000	0.000
258	A	496	LEU	0	0.007	0.015	13.645	0.022	0.022	0.000	0.000	0.000	0.000
259	A	497	LYS	1	0.869	0.949	16.781	-0.148	-0.148	0.000	0.000	0.000	0.000
260	A	498	LYS	1	0.955	0.976	18.097	-0.156	-0.156	0.000	0.000	0.000	0.000
261	A	499	ASP	-1	-0.896	-0.964	17.201	0.402	0.402	0.000	0.000	0.000	0.000
262	A	500	ALA	0	-0.064	-0.027	13.955	0.049	0.049	0.000	0.000	0.000	0.000
263	A	501	PHE	0	-0.063	-0.051	14.233	0.069	0.069	0.000	0.000	0.000	0.000
264	A	502	ASP	-1	-0.943	-0.954	17.591	0.300	0.300	0.000	0.000	0.000	0.000
265	A	503	GLY	0	0.018	0.007	20.869	0.001	0.001	0.000	0.000	0.000	0.000
266	A	504	GLN	0	-0.037	-0.006	18.385	0.034	0.034	0.000	0.000	0.000	0.000
267	A	505	LEU	0	-0.043	-0.033	19.353	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	506	GLU	-1	-0.928	-0.973	14.979	0.370	0.370	0.000	0.000	0.000	0.000
269	A	507	ILE	0	-0.022	0.023	12.016	0.028	0.028	0.000	0.000	0.000	0.000
270	A	508	THR	0	-0.024	-0.036	10.017	0.076	0.076	0.000	0.000	0.000	0.000
271	A	509	TRP	0	0.069	0.011	2.434	-6.600	-3.769	0.933	-1.188	-2.576	-0.002
272	A	510	ALA	0	-0.002	0.006	6.225	0.146	0.146	0.000	0.000	0.000	0.000
273	A	511	GLN	0	0.067	0.020	7.184	-0.478	-0.478	0.000	0.000	0.000	0.000
274	A	512	PHE	0	0.030	0.019	7.748	-0.249	-0.249	0.000	0.000	0.000	0.000
275	A	513	ILE	0	0.016	-0.005	3.310	-0.700	-0.325	0.030	-0.106	-0.300	-0.001
276	A	514	ASN	0	-0.015	-0.001	7.421	-0.376	-0.376	0.000	0.000	0.000	0.000
277	A	515	THR	0	0.014	0.006	9.225	-0.224	-0.224	0.000	0.000	0.000	0.000
278	A	516	LEU	0	-0.020	-0.005	8.334	-0.151	-0.151	0.000	0.000	0.000	0.000
279	A	517	GLN	0	0.023	0.003	8.603	-0.192	-0.192	0.000	0.000	0.000	0.000
280	A	518	ARG	1	0.959	0.988	10.536	-0.439	-0.439	0.000	0.000	0.000	0.000
281	A	519	HIS	0	-0.007	-0.014	13.919	-0.092	-0.092	0.000	0.000	0.000	0.000
282	A	520	PHE	0	-0.004	-0.004	12.725	-0.062	-0.062	0.000	0.000	0.000	0.000
283	A	521	LEU	0	-0.012	0.001	13.578	-0.057	-0.057	0.000	0.000	0.000	0.000
284	A	522	ILE	0	0.025	0.037	16.237	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	523	ALA	0	-0.049	-0.015	17.941	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	524	THR	0	-0.054	-0.037	17.140	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	525	LYS	1	0.889	0.945	19.766	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	526	GLN	0	0.005	-0.008	16.150	-0.022	-0.022	0.000	0.000	0.000	0.000
289	A	527	ASP	-1	-0.840	-0.917	20.047	0.074	0.074	0.000	0.000	0.000	0.000
290	A	528	PRO	0	-0.004	-0.023	17.392	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	529	VAL	0	0.017	0.017	16.500	0.022	0.022	0.000	0.000	0.000	0.000
292	A	530	ARG	1	0.906	0.952	17.235	-0.039	-0.039	0.000	0.000	0.000	0.000
293	A	531	PRO	0	-0.014	0.001	14.677	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	532	LYS	1	0.901	0.971	17.296	0.079	0.079	0.000	0.000	0.000	0.000
295	A	533	ARG	1	0.812	0.879	12.371	0.313	0.313	0.000	0.000	0.000	0.000
296	A	534	PRO	0	0.022	0.034	11.302	0.029	0.029	0.000	0.000	0.000	0.000
297	A	535	LEU	0	-0.034	-0.008	8.057	-0.091	-0.091	0.000	0.000	0.000	0.000
298	A	536	SER	0	0.015	0.007	7.772	-0.067	-0.067	0.000	0.000	0.000	0.000
299	A	537	SER	0	0.069	0.019	4.100	-0.031	0.176	-0.001	-0.035	-0.171	0.000
300	A	538	TYR	0	0.030	0.010	3.138	-2.553	-1.449	0.075	-0.542	-0.637	-0.005
301	A	539	ASP	-1	-0.797	-0.910	5.405	-0.678	-0.678	0.000	0.000	0.000	0.000
302	A	540	LEU	0	-0.011	0.000	2.549	-0.711	0.229	0.892	-0.455	-1.377	-0.002
303	A	541	LYS	1	1.006	1.007	2.625	-0.352	1.908	1.391	-1.082	-2.570	-0.002
304	A	542	TYR	0	-0.010	0.002	3.280	0.856	0.453	0.109	0.531	-0.237	0.000
305	A	543	ILE	0	-0.014	-0.021	5.773	0.192	0.192	0.000	0.000	0.000	0.000
306	A	544	GLN	0	-0.021	-0.026	2.212	-3.161	-4.845	7.619	-2.146	-3.790	-0.030
307	A	545	THR	0	-0.008	0.001	5.435	0.023	0.023	0.000	0.000	0.000	0.000
308	A	546	HIS	1	0.833	0.917	7.143	0.661	0.661	0.000	0.000	0.000	0.000
309	A	547	PHE	0	-0.013	0.004	9.469	0.069	0.069	0.000	0.000	0.000	0.000
310	A	548	PHE	0	0.054	0.042	7.631	0.136	0.136	0.000	0.000	0.000	0.000
311	A	549	GLY	0	0.008	0.019	8.910	-0.118	-0.118	0.000	0.000	0.000	0.000
312	A	550	ASN	0	-0.044	-0.059	4.984	-0.152	-0.152	0.000	0.000	0.000	0.000
313	A	551	ARG	1	0.938	0.994	6.301	-0.225	-0.225	0.000	0.000	0.000	0.000
314	A	552	SER	0	-0.006	-0.001	6.020	0.094	0.094	0.000	0.000	0.000	0.000
315	A	553	ILE	0	0.023	-0.001	6.984	0.228	0.228	0.000	0.000	0.000	0.000
316	A	554	ILE	0	-0.048	-0.017	7.512	-0.109	-0.109	0.000	0.000	0.000	0.000
317	A	555	HIS	0	0.094	0.048	11.266	0.025	0.025	0.000	0.000	0.000	0.000
318	A	556	GLN	0	0.039	0.007	14.963	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	557	GLN	0	-0.005	-0.014	17.665	-0.015	-0.015	0.000	0.000	0.000	0.000
320	A	558	ASP	-1	-0.950	-0.963	13.528	0.194	0.194	0.000	0.000	0.000	0.000
321	A	559	PHE	0	0.011	-0.004	13.918	-0.036	-0.036	0.000	0.000	0.000	0.000
322	A	560	ASP	-1	-0.877	-0.947	15.392	0.118	0.118	0.000	0.000	0.000	0.000
323	A	561	LYS	1	0.951	0.966	16.271	-0.081	-0.081	0.000	0.000	0.000	0.000
324	A	562	PHE	0	0.026	0.011	10.276	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	563	TRP	0	-0.009	-0.002	14.236	-0.033	-0.033	0.000	0.000	0.000	0.000
326	A	564	VAL	0	0.018	0.031	16.585	-0.018	-0.018	0.000	0.000	0.000	0.000
327	A	565	TRP	0	-0.029	-0.023	12.618	-0.024	-0.024	0.000	0.000	0.000	0.000
328	A	566	PHE	0	0.030	-0.006	11.020	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	567	GLY	0	0.050	0.040	14.977	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	568	LYS	1	0.880	0.938	17.935	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	569	SER	0	-0.083	-0.035	15.503	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	570	MET	0	0.010	-0.001	14.355	0.002	0.002	0.000	0.000	0.000	0.000
333	A	571	GLN	0	-0.008	0.009	18.146	0.015	0.015	0.000	0.000	0.000	0.000
334	A	572	THR	0	-0.020	-0.027	20.948	0.006	0.006	0.000	0.000	0.000	0.000
335	A	573	LEU	0	-0.017	-0.007	16.157	0.000	0.000	0.000	0.000	0.000	0.000
336	A	574	ARG	1	0.811	0.917	20.766	-0.041	-0.041	0.000	0.000	0.000	0.000
337	A	575	TYR	0	-0.009	-0.006	22.876	0.009	0.009	0.000	0.000	0.000	0.000
338	A	576	GLN	0	-0.006	0.018	24.888	0.000	0.000	0.000	0.000	0.000	0.000
339	A	577	ARG	1	0.955	0.968	25.880	0.032	0.032	0.000	0.000	0.000	0.000
340	A	578	HIS	0	0.062	0.025	26.853	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	579	ILE	0	-0.001	0.018	20.977	-0.011	-0.011	0.000	0.000	0.000	0.000
342	A	580	SER	0	0.032	0.025	20.732	-0.020	-0.020	0.000	0.000	0.000	0.000
343	A	581	THR	0	0.030	-0.003	20.759	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	582	LEU	0	0.035	0.012	22.364	-0.012	-0.012	0.000	0.000	0.000	0.000
345	A	583	TRP	0	-0.017	-0.014	12.616	0.003	0.003	0.000	0.000	0.000	0.000
346	A	584	GLN	0	-0.057	-0.028	17.586	-0.032	-0.032	0.000	0.000	0.000	0.000
347	A	585	GLU	-1	-0.909	-0.950	18.874	-0.130	-0.130	0.000	0.000	0.000	0.000
348	A	586	GLY	0	0.012	0.031	17.865	-0.014	-0.014	0.000	0.000	0.000	0.000
349	A	587	ILE	0	-0.038	-0.016	18.916	-0.014	-0.014	0.000	0.000	0.000	0.000
350	A	588	ILE	0	-0.040	-0.010	18.034	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	589	TYR	0	0.040	0.022	10.766	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	590	GLY	0	0.019	-0.007	14.614	-0.015	-0.015	0.000	0.000	0.000	0.000
353	A	591	TYR	0	-0.050	-0.036	10.273	0.037	0.037	0.000	0.000	0.000	0.000
354	A	592	MET	0	0.046	0.038	10.893	-0.083	-0.083	0.000	0.000	0.000	0.000
355	A	593	GLY	0	0.062	0.042	12.689	0.077	0.077	0.000	0.000	0.000	0.000
356	A	594	ARG	1	0.914	0.942	14.405	0.211	0.211	0.000	0.000	0.000	0.000
357	A	595	GLN	0	-0.008	-0.019	15.742	0.044	0.044	0.000	0.000	0.000	0.000
358	A	596	GLU	-1	-0.806	-0.880	11.902	-0.537	-0.537	0.000	0.000	0.000	0.000
359	A	597	VAL	0	-0.009	-0.019	15.374	0.011	0.011	0.000	0.000	0.000	0.000
360	A	598	ASN	0	-0.035	-0.035	17.709	0.034	0.034	0.000	0.000	0.000	0.000
361	A	599	ASP	-1	-0.855	-0.924	17.262	-0.348	-0.348	0.000	0.000	0.000	0.000
362	A	600	ALA	0	-0.068	-0.025	16.844	0.010	0.010	0.000	0.000	0.000	0.000
363	A	601	LEU	0	-0.070	-0.039	18.790	0.021	0.021	0.000	0.000	0.000	0.000
364	A	602	GLN	0	-0.007	0.009	21.883	0.019	0.019	0.000	0.000	0.000	0.000
365	A	603	ASN	0	-0.061	-0.039	23.838	0.002	0.002	0.000	0.000	0.000	0.000
366	A	604	GLN	0	0.016	0.021	24.218	0.002	0.002	0.000	0.000	0.000	0.000
367	A	605	ASP	-1	-0.859	-0.937	27.548	-0.138	-0.138	0.000	0.000	0.000	0.000
368	A	606	PRO	0	-0.002	-0.027	29.727	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	607	GLY	0	0.009	0.017	30.614	0.004	0.004	0.000	0.000	0.000	0.000
370	A	608	THR	0	0.016	0.003	24.567	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	609	PHE	0	-0.044	-0.042	24.497	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	610	ILE	0	0.051	0.029	16.722	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	611	ILE	0	-0.008	-0.003	20.622	0.008	0.008	0.000	0.000	0.000	0.000
374	A	612	ARG	1	0.916	0.939	16.341	0.261	0.261	0.000	0.000	0.000	0.000
375	A	613	PHE	0	0.016	0.021	14.980	0.034	0.034	0.000	0.000	0.000	0.000
376	A	614	SER	0	-0.044	-0.013	17.436	-0.030	-0.030	0.000	0.000	0.000	0.000
377	A	615	GLU	-1	-0.869	-0.965	14.595	-0.322	-0.322	0.000	0.000	0.000	0.000
378	A	616	ARG	1	0.944	0.970	17.928	0.173	0.173	0.000	0.000	0.000	0.000
379	A	617	ASN	0	-0.045	-0.008	21.241	0.007	0.007	0.000	0.000	0.000	0.000
380	A	618	PRO	0	0.062	0.029	19.556	-0.009	-0.009	0.000	0.000	0.000	0.000
381	A	619	GLY	0	0.046	0.025	19.804	0.014	0.014	0.000	0.000	0.000	0.000
382	A	620	GLN	0	-0.022	0.001	21.514	0.006	0.006	0.000	0.000	0.000	0.000
383	A	621	PHE	0	0.035	0.006	19.010	-0.015	-0.015	0.000	0.000	0.000	0.000
384	A	622	GLY	0	-0.001	-0.020	21.225	0.014	0.014	0.000	0.000	0.000	0.000
385	A	623	ILE	0	-0.063	-0.015	21.593	-0.021	-0.021	0.000	0.000	0.000	0.000
386	A	624	ALA	0	0.016	0.018	21.576	0.009	0.009	0.000	0.000	0.000	0.000
387	A	625	TYR	0	0.038	-0.007	23.445	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	626	ILE	0	0.003	0.041	26.233	0.002	0.002	0.000	0.000	0.000	0.000
389	A	627	GLY	0	-0.025	-0.011	28.796	0.007	0.007	0.000	0.000	0.000	0.000
390	A	628	VAL	0	0.035	0.011	32.271	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	629	GLU	-1	-0.945	-0.968	34.377	-0.103	-0.103	0.000	0.000	0.000	0.000
392	A	630	MET	0	0.042	0.053	35.687	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	631	PRO	0	-0.011	-0.033	34.836	0.005	0.005	0.000	0.000	0.000	0.000
394	A	632	ALA	0	0.057	0.026	32.089	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	633	ARG	1	0.968	0.988	29.832	0.118	0.118	0.000	0.000	0.000	0.000
396	A	634	ILE	0	0.011	0.006	23.400	0.004	0.004	0.000	0.000	0.000	0.000
397	A	635	LYS	1	0.838	0.922	27.122	0.119	0.119	0.000	0.000	0.000	0.000
398	A	636	HIS	0	-0.041	-0.025	21.308	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	637	TYR	0	-0.073	-0.043	25.691	0.011	0.011	0.000	0.000	0.000	0.000
400	A	638	LEU	0	-0.035	-0.003	24.242	-0.010	-0.010	0.000	0.000	0.000	0.000
401	A	639	VAL	0	0.013	0.014	25.043	0.009	0.009	0.000	0.000	0.000	0.000
402	A	640	GLN	0	0.011	-0.015	27.224	0.007	0.007	0.000	0.000	0.000	0.000
403	A	641	PRO	0	0.021	0.013	29.259	0.000	0.000	0.000	0.000	0.000	0.000
404	A	642	ASN	0	-0.021	-0.065	31.179	0.009	0.009	0.000	0.000	0.000	0.000
405	A	643	ASP	-1	-0.784	-0.867	31.011	-0.078	-0.078	0.000	0.000	0.000	0.000
406	A	644	THR	0	-0.086	-0.048	29.962	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	645	ALA	0	0.020	0.046	32.312	0.004	0.004	0.000	0.000	0.000	0.000
408	A	646	ALA	0	-0.017	0.003	34.613	0.001	0.001	0.000	0.000	0.000	0.000
409	A	647	ALA	0	0.027	0.016	34.243	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	648	LYS	1	0.903	0.946	35.274	0.028	0.028	0.000	0.000	0.000	0.000
411	A	649	LYS	1	0.880	0.970	34.468	0.062	0.062	0.000	0.000	0.000	0.000
412	A	650	THR	0	-0.059	-0.063	30.910	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	651	PHE	0	0.048	0.013	24.110	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	652	PRO	0	0.011	-0.011	28.142	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	653	ASP	-1	-0.764	-0.848	29.646	-0.062	-0.062	0.000	0.000	0.000	0.000
416	A	654	PHE	0	-0.001	-0.021	28.991	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	655	LEU	0	-0.024	-0.014	25.932	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	656	SER	0	-0.032	-0.080	30.408	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	657	GLU	-1	-0.809	-0.910	33.263	-0.061	-0.061	0.000	0.000	0.000	0.000
420	A	658	HIS	1	0.869	0.946	32.577	0.087	0.087	0.000	0.000	0.000	0.000
421	A	659	SER	0	0.036	0.022	33.438	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	660	GLN	0	-0.004	0.000	32.061	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	661	PHE	0	-0.082	-0.040	28.869	-0.009	-0.009	0.000	0.000	0.000	0.000
424	A	662	VAL	0	0.056	0.038	30.468	0.006	0.006	0.000	0.000	0.000	0.000
425	A	663	ASN	0	0.018	-0.003	28.206	0.000	0.000	0.000	0.000	0.000	0.000
426	A	664	LEU	0	-0.014	0.012	21.965	-0.005	-0.005	0.000	0.000	0.000	0.000
427	A	665	LEU	0	0.004	0.007	20.633	0.003	0.003	0.000	0.000	0.000	0.000
428	A	666	GLN	0	-0.039	-0.024	20.246	-0.009	-0.009	0.000	0.000	0.000	0.000
429	A	667	TRP	0	0.010	0.010	11.568	-0.019	-0.019	0.000	0.000	0.000	0.000
430	A	668	THR	0	0.025	0.001	17.773	0.026	0.026	0.000	0.000	0.000	0.000
431	A	669	LYS	1	0.868	1.020	17.747	0.157	0.157	0.000	0.000	0.000	0.000
432	A	670	ASP	-1	-0.845	-0.947	18.476	-0.262	-0.262	0.000	0.000	0.000	0.000
433	A	671	THR	0	-0.005	-0.034	20.495	0.010	0.010	0.000	0.000	0.000	0.000
434	A	672	ASN	0	0.017	0.017	18.858	0.039	0.039	0.000	0.000	0.000	0.000
435	A	673	GLY	0	-0.007	0.004	17.429	-0.033	-0.033	0.000	0.000	0.000	0.000
436	A	674	ALA	0	0.030	-0.028	15.459	-0.017	-0.017	0.000	0.000	0.000	0.000
437	A	675	PRO	0	0.008	-0.003	13.659	0.032	0.032	0.000	0.000	0.000	0.000
438	A	676	ARG	1	0.928	0.986	14.827	0.193	0.193	0.000	0.000	0.000	0.000
439	A	677	PHE	0	0.000	-0.023	16.009	0.001	0.001	0.000	0.000	0.000	0.000
440	A	678	LEU	0	-0.042	-0.013	19.267	0.012	0.012	0.000	0.000	0.000	0.000
441	A	679	LYS	1	0.926	0.955	22.912	0.196	0.196	0.000	0.000	0.000	0.000
442	A	680	LEU	0	-0.001	0.037	25.150	0.013	0.013	0.000	0.000	0.000	0.000
443	A	681	HIS	0	0.008	-0.014	27.273	-0.008	-0.008	0.000	0.000	0.000	0.000
444	A	682	LYS	1	0.889	1.012	28.594	0.103	0.103	0.000	0.000	0.000	0.000
445	A	683	ASP	-1	-0.869	-0.947	29.625	-0.092	-0.092	0.000	0.000	0.000	0.000
446	A	684	THR	0	-0.050	-0.019	29.018	0.003	0.003	0.000	0.000	0.000	0.000
447	A	685	ALA	0	0.033	0.016	25.592	0.002	0.002	0.000	0.000	0.000	0.000
448	A	686	LEU	0	-0.093	-0.033	27.573	0.001	0.001	0.000	0.000	0.000	0.000
449	A	687	GLY	0	0.056	0.016	29.184	0.009	0.009	0.000	0.000	0.000	0.000
450	A	688	SER	0	-0.043	-0.026	30.140	0.004	0.004	0.000	0.000	0.000	0.000
451	A	689	PHE	0	-0.083	-0.039	27.234	0.006	0.006	0.000	0.000	0.000	0.000
452	A	690	ALA	0	0.051	0.033	31.735	0.000	0.000	0.000	0.000	0.000	0.000
453	A	691	PRO	0	0.012	0.008	34.183	0.005	0.005	0.000	0.000	0.000	0.000
454	A	692	LYS	1	0.943	0.975	37.459	0.042	0.042	0.000	0.000	0.000	0.000
455	A	693	ARG	1	0.996	0.993	39.902	0.058	0.058	0.000	0.000	0.000	0.000
456	A	694	THR	0	-0.024	-0.010	43.321	0.002	0.002	0.000	0.000	0.000	0.000
457	A	695	ALA	0	0.017	-0.005	46.780	0.000	0.000	0.000	0.000	0.000	0.000
458	A	696	PRO	0	-0.025	-0.010	47.787	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	697	VAL	0	-0.030	-0.021	44.998	0.000	0.000	0.000	0.000	0.000	0.000
460	A	698	PRO	0	0.004	0.016	48.063	0.001	0.001	0.000	0.000	0.000	0.000
461	A	699	VAL	0	0.020	-0.018	50.198	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	700	GLY	0	-0.018	-0.005	52.578	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	701	GLY	0	0.024	0.042	54.121	0.001	0.001	0.000	0.000	0.000	0.000
464	A	702	PTR	-2	-1.933	-1.956	52.656	-0.078	-0.078	0.000	0.000	0.000	0.000
465	A	703	GLU	-1	-0.954	-0.990	47.952	-0.050	-0.050	0.000	0.000	0.000	0.000
466	A	704	PRO	0	-0.049	-0.011	47.170	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	705	LEU	0	0.089	0.027	44.414	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	706	ASN	0	-0.132	-0.073	38.634	-0.004	-0.004	0.000	0.000	0.000	0.000
469	A	707	SER	0	0.031	0.027	41.253	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:239:PRO)