FMO DATABASE

FMODB ID: 1N1QZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8341708.158233
FMO2-HF: Nuclear repulsion	8157388.129198
FMO2-HF: Total energy	-184320.029035
FMO2-MP2: Total energy	-184861.968978

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.
-15.515	-6.634	13.803	-6.957	-15.726	-0.034

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 : -0.020 / q_NPA : -0.024

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	0.001	0.006	3.626	0.941	2.350	-0.012	-0.533	-0.864	0.000
4	A	242	SER	0	-0.029	-0.013	6.308	-0.273	-0.273	0.000	0.000	0.000	0.000
5	A	243	SER	0	0.089	0.034	8.969	-0.093	-0.093	0.000	0.000	0.000	0.000
6	A	244	PRO	0	-0.064	-0.018	11.531	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	245	GLN	0	0.087	0.024	14.410	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	246	PRO	0	-0.020	0.000	16.577	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	247	ILE	0	0.019	0.011	15.193	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	248	LEU	0	-0.005	-0.012	15.317	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	249	ASP	-1	-0.823	-0.893	19.555	0.153	0.153	0.000	0.000	0.000	0.000
12	A	250	THR	0	-0.095	-0.054	22.189	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	251	ILE	0	0.032	-0.003	20.808	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	252	TYR	0	-0.029	-0.001	23.354	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	253	LYS	1	0.971	0.987	25.009	-0.116	-0.116	0.000	0.000	0.000	0.000
16	A	254	LEU	0	0.014	0.035	26.362	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	255	LEU	0	0.057	0.042	25.224	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	256	SER	0	-0.034	-0.017	29.037	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	257	GLU	-1	-0.922	-0.970	31.230	0.109	0.109	0.000	0.000	0.000	0.000
20	A	258	GLN	0	-0.035	-0.050	29.664	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	259	GLU	-1	-0.939	-0.969	32.044	0.115	0.115	0.000	0.000	0.000	0.000
22	A	260	GLN	0	-0.037	-0.027	34.302	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	261	THR	0	-0.058	-0.032	36.488	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	262	LEU	0	0.011	-0.016	34.601	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	263	VAL	0	-0.025	0.001	38.452	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	264	GLN	0	-0.009	-0.006	40.709	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	265	MET	0	0.023	0.043	39.565	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	266	ILE	0	0.022	0.012	40.005	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	267	HIS	0	-0.012	0.005	43.938	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	268	GLU	-1	-0.862	-0.934	45.926	0.071	0.071	0.000	0.000	0.000	0.000
31	A	269	GLN	0	-0.021	-0.031	44.727	0.000	0.000	0.000	0.000	0.000	0.000
32	A	270	SER	0	0.014	0.000	47.706	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	271	LEU	0	-0.046	-0.016	49.835	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	272	LEU	0	-0.003	-0.016	49.568	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	273	LEU	0	-0.013	-0.010	49.653	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	274	ASN	0	-0.071	-0.034	53.242	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	275	ARG	1	0.882	0.952	55.507	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	276	LEU	0	-0.003	0.017	53.692	0.000	0.000	0.000	0.000	0.000	0.000
39	A	277	PRO	0	-0.006	0.006	57.906	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	278	PRO	0	0.018	-0.009	60.943	0.001	0.001	0.000	0.000	0.000	0.000
41	A	279	THR	0	-0.086	-0.029	61.075	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	280	LEU	0	-0.007	-0.015	56.355	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	281	ASP	-1	-0.846	-0.915	59.794	0.043	0.043	0.000	0.000	0.000	0.000
44	A	282	GLU	-1	-0.792	-0.895	56.913	0.057	0.057	0.000	0.000	0.000	0.000
45	A	283	ASN	0	-0.048	-0.002	57.467	0.003	0.003	0.000	0.000	0.000	0.000
46	A	284	SER	0	0.073	0.030	57.853	0.000	0.000	0.000	0.000	0.000	0.000
47	A	285	LEU	0	-0.012	-0.019	53.879	0.001	0.001	0.000	0.000	0.000	0.000
48	A	286	ALA	0	0.000	0.007	52.847	0.003	0.003	0.000	0.000	0.000	0.000
49	A	287	PRO	0	0.025	-0.003	51.532	0.003	0.003	0.000	0.000	0.000	0.000
50	A	288	LEU	0	0.055	0.030	49.599	0.003	0.003	0.000	0.000	0.000	0.000
51	A	289	LYS	1	0.842	0.905	48.099	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	290	SER	0	-0.060	-0.019	47.153	0.004	0.004	0.000	0.000	0.000	0.000
53	A	291	LEU	0	0.010	0.002	43.672	0.004	0.004	0.000	0.000	0.000	0.000
54	A	292	SER	0	0.036	0.016	43.499	0.005	0.005	0.000	0.000	0.000	0.000
55	A	293	GLN	0	-0.007	0.000	42.226	0.010	0.010	0.000	0.000	0.000	0.000
56	A	294	LYS	1	0.900	0.945	40.992	-0.071	-0.071	0.000	0.000	0.000	0.000
57	A	295	GLN	0	-0.023	-0.042	39.144	0.007	0.007	0.000	0.000	0.000	0.000
58	A	296	ILE	0	0.012	0.012	37.687	0.009	0.009	0.000	0.000	0.000	0.000
59	A	297	THR	0	-0.016	-0.007	36.554	0.008	0.008	0.000	0.000	0.000	0.000
60	A	298	LEU	0	-0.016	-0.008	33.890	0.009	0.009	0.000	0.000	0.000	0.000
61	A	299	SER	0	0.037	-0.002	33.235	0.010	0.010	0.000	0.000	0.000	0.000
62	A	300	GLY	0	0.014	0.012	31.930	0.013	0.013	0.000	0.000	0.000	0.000
63	A	301	GLN	0	-0.050	-0.012	30.272	0.008	0.008	0.000	0.000	0.000	0.000
64	A	302	MET	0	0.044	0.031	28.453	0.017	0.017	0.000	0.000	0.000	0.000
65	A	303	ASN	0	-0.023	-0.010	27.223	0.011	0.011	0.000	0.000	0.000	0.000
66	A	304	THR	0	-0.010	-0.005	25.528	0.026	0.026	0.000	0.000	0.000	0.000
67	A	305	GLU	-1	-0.794	-0.888	24.109	0.230	0.230	0.000	0.000	0.000	0.000
68	A	306	MET	0	-0.013	0.006	21.668	0.030	0.030	0.000	0.000	0.000	0.000
69	A	307	SER	0	-0.047	-0.018	21.343	0.045	0.045	0.000	0.000	0.000	0.000
70	A	308	ALA	0	0.036	0.019	19.932	0.059	0.059	0.000	0.000	0.000	0.000
71	A	309	LEU	0	0.000	0.000	18.098	0.080	0.080	0.000	0.000	0.000	0.000
72	A	310	ASP	-1	-0.814	-0.924	16.754	0.540	0.540	0.000	0.000	0.000	0.000
73	A	311	ALA	0	-0.068	-0.028	16.162	0.099	0.099	0.000	0.000	0.000	0.000
74	A	312	THR	0	-0.020	-0.027	13.380	0.148	0.148	0.000	0.000	0.000	0.000
75	A	313	LYS	1	0.848	0.922	11.923	-0.547	-0.547	0.000	0.000	0.000	0.000
76	A	314	LYS	1	0.962	0.975	10.881	-0.443	-0.443	0.000	0.000	0.000	0.000
77	A	315	GLY	0	0.022	0.032	10.419	0.198	0.198	0.000	0.000	0.000	0.000
78	A	316	MET	0	-0.004	0.020	8.287	0.199	0.199	0.000	0.000	0.000	0.000
79	A	317	ILE	0	-0.011	0.020	2.104	0.560	0.192	4.167	-1.623	-2.176	0.003
80	A	318	LEU	0	-0.008	-0.011	6.291	-0.530	-0.530	0.000	0.000	0.000	0.000
81	A	319	GLU	-1	-0.889	-0.942	8.721	-0.075	-0.075	0.000	0.000	0.000	0.000
82	A	320	PRO	0	-0.006	-0.018	10.219	0.055	0.055	0.000	0.000	0.000	0.000
83	A	321	THR	0	0.004	0.003	12.896	0.018	0.018	0.000	0.000	0.000	0.000
84	A	322	ASP	-1	-0.770	-0.896	13.091	0.311	0.311	0.000	0.000	0.000	0.000
85	A	323	LEU	0	-0.064	-0.027	10.778	0.035	0.035	0.000	0.000	0.000	0.000
86	A	324	ALA	0	-0.005	-0.010	13.649	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	325	LYS	1	0.840	0.912	17.077	-0.236	-0.236	0.000	0.000	0.000	0.000
88	A	326	LEU	0	0.035	0.026	14.221	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	327	PHE	0	-0.036	-0.041	14.500	0.002	0.002	0.000	0.000	0.000	0.000
90	A	328	ALA	0	-0.004	0.011	18.954	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	329	LEU	0	0.019	0.006	19.771	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	330	LYS	1	0.838	0.910	19.694	-0.410	-0.410	0.000	0.000	0.000	0.000
93	A	331	GLN	0	-0.076	-0.038	22.346	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	332	ASP	-1	-0.841	-0.935	24.841	0.158	0.158	0.000	0.000	0.000	0.000
95	A	333	LEU	0	0.011	0.021	24.434	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	334	GLN	0	-0.011	-0.017	24.181	0.010	0.010	0.000	0.000	0.000	0.000
97	A	335	ILE	0	-0.040	-0.010	28.098	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	336	GLN	0	-0.026	-0.014	30.539	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	337	PHE	0	0.020	0.005	30.163	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	338	LYS	1	0.837	0.903	31.465	-0.167	-0.167	0.000	0.000	0.000	0.000
101	A	339	GLN	0	-0.034	-0.024	34.270	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	340	LEU	0	0.041	0.014	34.850	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	341	SER	0	-0.025	-0.007	35.893	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	342	LEU	0	-0.024	-0.011	37.739	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	343	LEU	0	-0.047	-0.013	39.763	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	344	HIS	0	0.074	0.043	40.230	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	345	ASN	0	0.006	0.005	40.238	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	346	GLU	-1	-0.826	-0.891	43.577	0.071	0.071	0.000	0.000	0.000	0.000
109	A	347	ILE	0	0.014	0.006	45.499	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	348	GLN	0	-0.001	-0.005	44.391	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	349	SER	0	-0.076	-0.052	46.982	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	350	ILE	0	-0.078	-0.032	49.270	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	351	LEU	0	-0.026	-0.014	47.991	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	352	ASN	0	-0.041	-0.021	48.407	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	353	PRO	0	0.086	0.058	50.098	0.003	0.003	0.000	0.000	0.000	0.000
116	A	354	GLN	0	-0.049	-0.030	52.009	0.000	0.000	0.000	0.000	0.000	0.000
117	A	355	HIS	0	-0.055	-0.018	43.588	0.003	0.003	0.000	0.000	0.000	0.000
118	A	356	SER	0	0.025	-0.011	47.115	0.003	0.003	0.000	0.000	0.000	0.000
119	A	357	ALA	0	0.042	0.019	48.434	0.001	0.001	0.000	0.000	0.000	0.000
120	A	358	PRO	0	-0.076	-0.010	43.741	0.001	0.001	0.000	0.000	0.000	0.000
121	A	359	LYS	1	0.962	0.967	44.575	-0.080	-0.080	0.000	0.000	0.000	0.000
122	A	360	PRO	0	0.033	0.030	46.286	0.001	0.001	0.000	0.000	0.000	0.000
123	A	361	ASN	0	0.062	0.013	43.243	0.008	0.008	0.000	0.000	0.000	0.000
124	A	362	VAL	0	-0.013	-0.005	42.247	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	363	ALA	0	0.003	0.004	36.870	0.004	0.004	0.000	0.000	0.000	0.000
126	A	364	LEU	0	-0.011	0.019	36.865	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	365	VAL	0	0.002	-0.010	32.220	0.009	0.009	0.000	0.000	0.000	0.000
128	A	366	LEU	0	0.000	0.000	29.345	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	367	LYS	1	0.959	0.991	29.815	-0.107	-0.107	0.000	0.000	0.000	0.000
130	A	368	SER	0	0.033	0.010	28.193	0.004	0.004	0.000	0.000	0.000	0.000
131	A	369	GLN	0	0.075	0.035	25.592	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	370	PRO	0	-0.047	-0.015	25.934	0.007	0.007	0.000	0.000	0.000	0.000
133	A	371	PHE	0	-0.008	0.018	24.547	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	372	PRO	0	0.055	0.038	19.348	0.009	0.009	0.000	0.000	0.000	0.000
135	A	373	VAL	0	-0.002	-0.023	22.029	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	374	VAL	0	-0.017	0.001	22.565	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	375	ILE	0	-0.038	-0.022	25.129	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	376	SER	0	-0.008	0.001	28.608	0.001	0.001	0.000	0.000	0.000	0.000
139	A	377	LYS	1	0.869	0.910	31.319	-0.042	-0.042	0.000	0.000	0.000	0.000
140	A	378	GLY	0	0.012	0.009	34.688	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	379	LYS	1	0.926	0.983	29.696	-0.062	-0.062	0.000	0.000	0.000	0.000
142	A	380	GLN	0	0.014	-0.011	34.916	0.000	0.000	0.000	0.000	0.000	0.000
143	A	381	LEU	0	-0.111	-0.046	30.744	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	382	GLY	0	0.019	-0.006	33.079	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	383	GLU	-1	-0.849	-0.945	34.783	0.063	0.063	0.000	0.000	0.000	0.000
146	A	384	ASN	0	-0.015	-0.018	34.092	0.003	0.003	0.000	0.000	0.000	0.000
147	A	385	GLN	0	-0.017	0.004	28.550	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	386	LEU	0	0.005	0.014	30.203	0.011	0.011	0.000	0.000	0.000	0.000
149	A	387	VAL	0	-0.018	0.001	32.161	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	388	VAL	0	0.014	0.019	33.148	0.009	0.009	0.000	0.000	0.000	0.000
151	A	389	LEU	0	-0.015	-0.017	34.718	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	390	VAL	0	-0.010	-0.003	36.841	0.005	0.005	0.000	0.000	0.000	0.000
153	A	391	LEU	0	-0.020	0.000	34.826	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	392	THR	0	-0.015	-0.031	39.470	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	393	GLY	0	0.054	0.050	42.003	0.004	0.004	0.000	0.000	0.000	0.000
156	A	394	ALA	0	-0.035	-0.023	44.251	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	395	ARG	1	0.899	0.961	46.756	-0.068	-0.068	0.000	0.000	0.000	0.000
158	A	396	SER	0	0.000	0.003	48.105	0.002	0.002	0.000	0.000	0.000	0.000
159	A	397	ASN	0	-0.017	-0.018	49.395	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	398	PHE	0	-0.003	-0.006	45.615	0.000	0.000	0.000	0.000	0.000	0.000
161	A	399	HIS	0	0.037	0.033	51.059	0.000	0.000	0.000	0.000	0.000	0.000
162	A	400	ILE	0	0.020	0.009	44.972	0.002	0.002	0.000	0.000	0.000	0.000
163	A	401	ASN	0	-0.060	-0.035	49.016	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	402	GLY	0	0.008	0.005	48.449	0.002	0.002	0.000	0.000	0.000	0.000
165	A	403	PRO	0	-0.005	0.000	45.152	0.001	0.001	0.000	0.000	0.000	0.000
166	A	404	VAL	0	0.010	-0.002	39.358	0.002	0.002	0.000	0.000	0.000	0.000
167	A	405	LYS	1	0.835	0.892	41.293	-0.073	-0.073	0.000	0.000	0.000	0.000
168	A	406	ALA	0	-0.009	0.019	36.584	0.005	0.005	0.000	0.000	0.000	0.000
169	A	407	THR	0	0.001	-0.016	36.864	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	408	MET	0	-0.017	0.002	32.875	0.006	0.006	0.000	0.000	0.000	0.000
171	A	409	ILE	0	-0.012	-0.015	33.089	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	410	CYM	-1	-0.728	-0.805	31.718	0.119	0.119	0.000	0.000	0.000	0.000
173	A	411	ASP	-1	-0.926	-0.958	29.101	0.153	0.153	0.000	0.000	0.000	0.000
174	A	412	SER	0	-0.095	-0.077	29.904	0.006	0.006	0.000	0.000	0.000	0.000
175	A	413	HIS	0	0.005	0.045	32.236	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	414	PRO	0	0.127	-0.022	35.523	0.000	0.000	0.000	0.000	0.000	0.000
177	A	415	THR	0	-0.101	-0.022	36.854	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	416	ASN	0	-0.013	0.014	31.925	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	417	LYN	0	0.087	0.033	32.899	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	418	ASN	0	-0.009	-0.056	33.893	0.001	0.001	0.000	0.000	0.000	0.000
181	A	419	ASN	0	-0.117	-0.046	36.457	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	420	PRO	0	0.020	0.024	40.006	0.002	0.002	0.000	0.000	0.000	0.000
183	A	421	THR	0	-0.009	-0.012	42.510	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	422	THR	0	0.036	0.013	42.041	0.004	0.004	0.000	0.000	0.000	0.000
185	A	423	PRO	0	0.009	0.015	36.846	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	424	LEU	0	-0.041	-0.023	35.247	0.001	0.001	0.000	0.000	0.000	0.000
187	A	425	GLU	-1	-0.724	-0.851	39.251	0.040	0.040	0.000	0.000	0.000	0.000
188	A	426	MET	0	-0.021	-0.016	40.269	0.001	0.001	0.000	0.000	0.000	0.000
189	A	427	ASP	-1	-0.822	-0.906	39.889	0.067	0.067	0.000	0.000	0.000	0.000
190	A	428	SER	0	-0.023	-0.007	40.925	0.003	0.003	0.000	0.000	0.000	0.000
191	A	429	GLN	0	0.002	0.008	40.275	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	430	PRO	0	0.006	0.009	43.455	0.002	0.002	0.000	0.000	0.000	0.000
193	A	431	ILE	0	-0.003	-0.010	42.814	0.002	0.002	0.000	0.000	0.000	0.000
194	A	432	TYR	0	-0.027	-0.010	42.338	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	433	PRO	0	0.048	0.012	43.996	0.003	0.003	0.000	0.000	0.000	0.000
196	A	434	ALA	0	-0.004	0.002	44.808	0.001	0.001	0.000	0.000	0.000	0.000
197	A	435	THR	0	-0.012	-0.007	39.788	0.002	0.002	0.000	0.000	0.000	0.000
198	A	436	LEU	0	0.056	0.034	40.381	0.005	0.005	0.000	0.000	0.000	0.000
199	A	437	THR	0	-0.023	-0.027	37.347	0.005	0.005	0.000	0.000	0.000	0.000
200	A	438	ALA	0	0.030	0.022	38.580	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	439	HIS	1	0.854	0.932	36.983	-0.065	-0.065	0.000	0.000	0.000	0.000
202	A	440	PHE	0	0.033	-0.006	35.665	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	441	PRO	0	0.009	0.032	35.666	0.005	0.005	0.000	0.000	0.000	0.000
204	A	442	LEU	0	0.008	-0.006	34.168	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	443	LYS	1	0.868	0.934	36.087	-0.043	-0.043	0.000	0.000	0.000	0.000
206	A	444	PHE	0	0.003	-0.003	31.892	0.001	0.001	0.000	0.000	0.000	0.000
207	A	445	LEU	0	0.043	0.024	36.143	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	446	ALA	0	-0.044	-0.022	37.052	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	447	GLY	0	-0.003	0.000	33.688	0.004	0.004	0.000	0.000	0.000	0.000
210	A	448	THR	0	0.058	0.009	30.609	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	449	ARG	1	0.828	0.930	32.505	-0.057	-0.057	0.000	0.000	0.000	0.000
212	A	450	LYS	1	0.872	0.942	27.029	-0.051	-0.051	0.000	0.000	0.000	0.000
213	A	451	CYM	-1	-0.743	-0.848	27.732	0.108	0.108	0.000	0.000	0.000	0.000
214	A	452	SER	0	-0.102	-0.068	24.688	0.008	0.008	0.000	0.000	0.000	0.000
215	A	453	VAL	0	0.003	0.012	26.918	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	454	ASN	0	-0.022	-0.031	26.172	0.008	0.008	0.000	0.000	0.000	0.000
217	A	455	LEU	0	-0.010	0.003	29.711	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	456	LYS	1	0.831	0.898	32.048	-0.115	-0.115	0.000	0.000	0.000	0.000
219	A	457	PHE	0	0.028	-0.003	32.546	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	458	GLY	0	0.043	0.027	37.149	0.005	0.005	0.000	0.000	0.000	0.000
221	A	459	VAL	0	-0.004	0.021	40.410	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	460	ASN	0	0.009	0.012	43.765	0.004	0.004	0.000	0.000	0.000	0.000
223	A	461	ILE	0	0.025	0.013	44.336	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	462	ARG	1	0.850	0.923	48.270	-0.051	-0.051	0.000	0.000	0.000	0.000
225	A	463	ASP	-1	-0.834	-0.935	51.615	0.062	0.062	0.000	0.000	0.000	0.000
226	A	464	LEU	0	-0.012	-0.010	52.741	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	465	ASP	-1	-0.912	-0.945	55.595	0.050	0.050	0.000	0.000	0.000	0.000
228	A	466	ASN	0	-0.078	-0.045	56.413	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	467	VAL	0	0.038	0.037	52.206	0.000	0.000	0.000	0.000	0.000	0.000
230	A	468	THR	0	-0.049	-0.030	50.258	0.001	0.001	0.000	0.000	0.000	0.000
231	A	469	THR	0	-0.023	-0.009	45.593	0.001	0.001	0.000	0.000	0.000	0.000
232	A	470	THR	0	-0.006	-0.010	43.010	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	471	VAL	0	-0.017	-0.001	40.060	0.003	0.003	0.000	0.000	0.000	0.000
234	A	472	GLU	-1	-0.846	-0.929	37.570	0.102	0.102	0.000	0.000	0.000	0.000
235	A	473	SER	0	-0.036	-0.011	33.370	0.000	0.000	0.000	0.000	0.000	0.000
236	A	474	ASP	-1	-0.824	-0.910	30.141	0.161	0.161	0.000	0.000	0.000	0.000
237	A	475	ALA	0	-0.011	-0.004	29.140	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	476	SER	0	0.007	0.016	27.952	0.006	0.006	0.000	0.000	0.000	0.000
239	A	477	ASN	0	-0.042	-0.028	22.733	0.015	0.015	0.000	0.000	0.000	0.000
240	A	478	PRO	0	0.060	0.027	22.133	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	479	PHE	0	-0.030	-0.037	24.132	0.001	0.001	0.000	0.000	0.000	0.000
242	A	480	VAL	0	0.024	0.032	24.963	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	481	VAL	0	0.021	0.019	27.553	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	482	ILE	0	-0.025	0.001	27.168	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	483	THR	0	0.002	-0.020	30.763	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	484	ASN	0	0.063	0.025	31.943	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	485	GLU	-1	-0.902	-0.927	28.482	0.014	0.014	0.000	0.000	0.000	0.000
248	A	486	CYS	0	-0.015	-0.017	28.116	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	487	GLN	0	-0.061	-0.065	28.084	0.006	0.006	0.000	0.000	0.000	0.000
250	A	488	TRP	0	0.045	0.026	18.770	0.006	0.006	0.000	0.000	0.000	0.000
251	A	489	GLU	-1	-0.737	-0.849	21.003	0.026	0.026	0.000	0.000	0.000	0.000
252	A	490	GLY	0	-0.029	-0.014	21.983	0.014	0.014	0.000	0.000	0.000	0.000
253	A	491	SER	0	0.052	0.011	23.546	0.011	0.011	0.000	0.000	0.000	0.000
254	A	492	ALA	0	0.010	-0.002	20.080	0.017	0.017	0.000	0.000	0.000	0.000
255	A	493	GLY	0	0.004	0.004	18.722	0.026	0.026	0.000	0.000	0.000	0.000
256	A	494	VAL	0	-0.004	0.001	19.388	0.034	0.034	0.000	0.000	0.000	0.000
257	A	495	LEU	0	-0.022	0.001	20.566	0.019	0.019	0.000	0.000	0.000	0.000
258	A	496	LEU	0	-0.011	0.003	13.570	0.027	0.027	0.000	0.000	0.000	0.000
259	A	497	LYS	1	0.835	0.912	16.784	-0.129	-0.129	0.000	0.000	0.000	0.000
260	A	498	LYS	1	0.895	0.931	18.027	-0.147	-0.147	0.000	0.000	0.000	0.000
261	A	499	ASP	-1	-0.813	-0.929	17.241	0.404	0.404	0.000	0.000	0.000	0.000
262	A	500	ALA	0	-0.063	-0.027	13.906	0.053	0.053	0.000	0.000	0.000	0.000
263	A	501	PHE	0	-0.083	-0.057	14.384	0.078	0.078	0.000	0.000	0.000	0.000
264	A	502	ASP	-1	-0.922	-0.945	17.581	0.297	0.297	0.000	0.000	0.000	0.000
265	A	503	GLY	0	0.013	0.007	20.858	0.002	0.002	0.000	0.000	0.000	0.000
266	A	504	GLN	0	-0.037	-0.001	18.510	0.035	0.035	0.000	0.000	0.000	0.000
267	A	505	LEU	0	-0.020	-0.022	19.228	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	506	GLU	-1	-0.917	-0.973	14.924	0.374	0.374	0.000	0.000	0.000	0.000
269	A	507	ILE	0	-0.019	0.016	11.960	0.029	0.029	0.000	0.000	0.000	0.000
270	A	508	THR	0	-0.007	-0.042	9.745	0.012	0.012	0.000	0.000	0.000	0.000
271	A	509	TRP	0	0.052	0.007	2.177	-7.656	-5.093	2.586	-1.469	-3.679	-0.003
272	A	510	ALA	0	-0.008	0.003	6.200	0.117	0.117	0.000	0.000	0.000	0.000
273	A	511	GLN	0	0.100	0.056	7.157	-0.339	-0.339	0.000	0.000	0.000	0.000
274	A	512	PHE	0	-0.009	0.006	7.811	-0.268	-0.268	0.000	0.000	0.000	0.000
275	A	513	ILE	0	0.013	-0.003	3.155	-0.854	-0.381	0.080	-0.152	-0.401	-0.001
276	A	514	ASN	0	-0.013	0.004	7.422	-0.328	-0.328	0.000	0.000	0.000	0.000
277	A	515	THR	0	0.011	0.001	9.218	-0.263	-0.263	0.000	0.000	0.000	0.000
278	A	516	LEU	0	-0.018	0.003	8.433	-0.151	-0.151	0.000	0.000	0.000	0.000
279	A	517	GLN	0	0.011	-0.008	8.167	-0.202	-0.202	0.000	0.000	0.000	0.000
280	A	518	ARG	1	0.911	0.969	10.549	-0.461	-0.461	0.000	0.000	0.000	0.000
281	A	519	HIS	0	-0.025	-0.032	13.927	-0.100	-0.100	0.000	0.000	0.000	0.000
282	A	520	PHE	0	-0.021	-0.016	12.688	-0.062	-0.062	0.000	0.000	0.000	0.000
283	A	521	LEU	0	-0.007	0.008	13.627	-0.054	-0.054	0.000	0.000	0.000	0.000
284	A	522	ILE	0	0.031	0.037	16.256	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	523	ALA	0	-0.040	-0.009	17.931	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	524	THR	0	-0.043	-0.030	17.089	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	525	LYS	1	0.886	0.944	19.793	-0.028	-0.028	0.000	0.000	0.000	0.000
288	A	526	GLN	0	-0.007	-0.011	16.066	-0.022	-0.022	0.000	0.000	0.000	0.000
289	A	527	ASP	-1	-0.839	-0.916	20.064	0.083	0.083	0.000	0.000	0.000	0.000
290	A	528	PRO	0	-0.009	-0.023	17.403	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	529	VAL	0	0.004	0.011	16.507	0.024	0.024	0.000	0.000	0.000	0.000
292	A	530	ARG	1	0.923	0.958	17.241	-0.042	-0.042	0.000	0.000	0.000	0.000
293	A	531	PRO	0	0.002	0.011	14.462	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	532	LYS	1	0.795	0.884	17.316	0.086	0.086	0.000	0.000	0.000	0.000
295	A	533	ARG	1	0.815	0.890	12.079	0.320	0.320	0.000	0.000	0.000	0.000
296	A	534	PRO	0	0.034	0.036	11.212	0.026	0.026	0.000	0.000	0.000	0.000
297	A	535	LEU	0	-0.049	-0.016	8.005	-0.102	-0.102	0.000	0.000	0.000	0.000
298	A	536	SER	0	0.009	-0.034	7.775	-0.031	-0.031	0.000	0.000	0.000	0.000
299	A	537	SER	0	0.063	0.013	4.113	-0.021	0.190	-0.001	-0.033	-0.178	0.000
300	A	538	TYR	0	0.022	0.010	3.160	-2.453	-1.390	0.069	-0.514	-0.618	-0.005
301	A	539	ASP	-1	-0.786	-0.866	5.402	-0.699	-0.699	0.000	0.000	0.000	0.000
302	A	540	LEU	0	0.013	0.012	2.790	-0.736	0.171	0.505	-0.320	-1.093	-0.001
303	A	541	LYS	1	0.996	1.002	2.591	-0.409	1.859	1.638	-1.158	-2.748	-0.003
304	A	542	TYR	0	0.013	0.007	3.259	0.903	0.417	0.118	0.619	-0.250	0.000
305	A	543	ILE	0	-0.015	-0.024	5.846	0.192	0.192	0.000	0.000	0.000	0.000
306	A	544	GLN	0	-0.021	-0.020	2.434	-4.469	-3.727	4.654	-1.766	-3.630	-0.024
307	A	545	THR	0	-0.020	-0.024	5.411	0.068	0.068	0.000	0.000	0.000	0.000
308	A	546	HIS	1	0.838	0.926	7.053	0.713	0.713	0.000	0.000	0.000	0.000
309	A	547	PHE	0	-0.008	0.002	9.438	0.077	0.077	0.000	0.000	0.000	0.000
310	A	548	PHE	0	0.044	0.034	7.671	0.146	0.146	0.000	0.000	0.000	0.000
311	A	549	GLY	0	0.015	0.026	8.819	-0.127	-0.127	0.000	0.000	0.000	0.000
312	A	550	ASN	0	-0.041	-0.039	4.113	-0.217	-0.118	-0.001	-0.008	-0.089	0.000
313	A	551	ARG	1	0.956	0.995	6.387	-0.208	-0.208	0.000	0.000	0.000	0.000
314	A	552	SER	0	-0.004	-0.003	6.061	0.081	0.081	0.000	0.000	0.000	0.000
315	A	553	ILE	0	0.018	-0.005	7.049	0.230	0.230	0.000	0.000	0.000	0.000
316	A	554	ILE	0	-0.051	-0.016	7.283	-0.131	-0.131	0.000	0.000	0.000	0.000
317	A	555	HIS	0	0.105	0.050	11.142	0.027	0.027	0.000	0.000	0.000	0.000
318	A	556	GLN	0	0.019	0.000	14.832	-0.034	-0.034	0.000	0.000	0.000	0.000
319	A	557	GLN	0	0.011	-0.005	17.487	-0.015	-0.015	0.000	0.000	0.000	0.000
320	A	558	ASP	-1	-0.904	-0.938	13.339	0.128	0.128	0.000	0.000	0.000	0.000
321	A	559	PHE	0	0.014	0.008	14.015	-0.039	-0.039	0.000	0.000	0.000	0.000
322	A	560	ASP	-1	-0.840	-0.912	15.333	0.111	0.111	0.000	0.000	0.000	0.000
323	A	561	LYS	1	0.866	0.925	16.083	-0.084	-0.084	0.000	0.000	0.000	0.000
324	A	562	PHE	0	0.024	0.012	10.263	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	563	TRP	0	-0.014	0.004	14.189	-0.031	-0.031	0.000	0.000	0.000	0.000
326	A	564	VAL	0	0.017	0.025	16.532	-0.017	-0.017	0.000	0.000	0.000	0.000
327	A	565	TRP	0	-0.039	-0.022	13.012	-0.020	-0.020	0.000	0.000	0.000	0.000
328	A	566	PHE	0	0.031	-0.007	10.888	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	567	GLY	0	0.057	0.042	14.935	0.000	0.000	0.000	0.000	0.000	0.000
330	A	568	LYS	1	0.864	0.903	17.886	0.003	0.003	0.000	0.000	0.000	0.000
331	A	569	SER	0	-0.081	-0.023	15.409	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	570	MET	0	0.021	0.006	15.030	0.002	0.002	0.000	0.000	0.000	0.000
333	A	571	GLN	0	0.014	0.012	18.105	0.017	0.017	0.000	0.000	0.000	0.000
334	A	572	THR	0	-0.025	-0.026	20.957	0.007	0.007	0.000	0.000	0.000	0.000
335	A	573	LEU	0	-0.008	-0.002	16.135	0.001	0.001	0.000	0.000	0.000	0.000
336	A	574	ARG	1	0.789	0.908	20.728	-0.044	-0.044	0.000	0.000	0.000	0.000
337	A	575	TYR	0	-0.032	-0.013	22.837	0.011	0.011	0.000	0.000	0.000	0.000
338	A	576	GLN	0	-0.005	0.013	24.944	0.000	0.000	0.000	0.000	0.000	0.000
339	A	577	ARG	1	0.935	0.962	25.847	0.035	0.035	0.000	0.000	0.000	0.000
340	A	578	HIS	0	0.065	0.025	26.829	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	579	ILE	0	-0.001	0.016	21.024	-0.011	-0.011	0.000	0.000	0.000	0.000
342	A	580	SER	0	0.038	0.029	20.705	-0.020	-0.020	0.000	0.000	0.000	0.000
343	A	581	THR	0	0.024	-0.004	20.739	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	582	LEU	0	0.028	0.012	22.354	-0.012	-0.012	0.000	0.000	0.000	0.000
345	A	583	TRP	0	-0.017	-0.020	12.537	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	584	GLN	0	-0.032	-0.026	17.578	-0.029	-0.029	0.000	0.000	0.000	0.000
347	A	585	GLU	-1	-0.826	-0.878	18.865	-0.125	-0.125	0.000	0.000	0.000	0.000
348	A	586	GLY	0	0.009	0.026	17.871	-0.013	-0.013	0.000	0.000	0.000	0.000
349	A	587	ILE	0	-0.046	-0.025	18.922	-0.015	-0.015	0.000	0.000	0.000	0.000
350	A	588	ILE	0	-0.021	-0.004	18.177	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	589	TYR	0	0.057	0.035	10.102	0.016	0.016	0.000	0.000	0.000	0.000
352	A	590	GLY	0	0.009	-0.006	14.595	-0.014	-0.014	0.000	0.000	0.000	0.000
353	A	591	TYR	0	-0.071	-0.046	10.263	0.028	0.028	0.000	0.000	0.000	0.000
354	A	592	MET	0	0.036	0.023	10.882	-0.089	-0.089	0.000	0.000	0.000	0.000
355	A	593	GLY	0	0.034	0.027	12.635	0.079	0.079	0.000	0.000	0.000	0.000
356	A	594	ARG	1	0.903	0.944	14.395	0.224	0.224	0.000	0.000	0.000	0.000
357	A	595	GLN	0	0.026	-0.001	15.644	0.034	0.034	0.000	0.000	0.000	0.000
358	A	596	GLU	-1	-0.812	-0.896	11.922	-0.595	-0.595	0.000	0.000	0.000	0.000
359	A	597	VAL	0	-0.010	-0.012	15.363	0.012	0.012	0.000	0.000	0.000	0.000
360	A	598	ASN	0	-0.032	-0.030	17.719	0.033	0.033	0.000	0.000	0.000	0.000
361	A	599	ASP	-1	-0.856	-0.924	17.383	-0.357	-0.357	0.000	0.000	0.000	0.000
362	A	600	ALA	0	-0.069	-0.026	16.820	0.012	0.012	0.000	0.000	0.000	0.000
363	A	601	LEU	0	-0.073	-0.034	18.818	0.022	0.022	0.000	0.000	0.000	0.000
364	A	602	GLN	0	-0.018	-0.012	21.915	0.023	0.023	0.000	0.000	0.000	0.000
365	A	603	ASN	0	-0.053	-0.024	23.867	0.002	0.002	0.000	0.000	0.000	0.000
366	A	604	GLN	0	0.028	0.029	24.290	0.004	0.004	0.000	0.000	0.000	0.000
367	A	605	ASP	-1	-0.816	-0.914	27.578	-0.150	-0.150	0.000	0.000	0.000	0.000
368	A	606	PRO	0	-0.005	-0.016	29.750	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	607	GLY	0	0.001	0.014	30.608	0.004	0.004	0.000	0.000	0.000	0.000
370	A	608	THR	0	0.019	0.002	24.564	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	609	PHE	0	-0.043	-0.039	24.538	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	610	ILE	0	0.038	0.025	16.814	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	611	ILE	0	-0.017	-0.005	20.693	0.008	0.008	0.000	0.000	0.000	0.000
374	A	612	ARG	1	0.829	0.895	16.350	0.271	0.271	0.000	0.000	0.000	0.000
375	A	613	PHE	0	0.025	0.019	14.805	0.035	0.035	0.000	0.000	0.000	0.000
376	A	614	SER	0	-0.055	-0.035	17.410	-0.032	-0.032	0.000	0.000	0.000	0.000
377	A	615	GLU	-1	-0.769	-0.901	15.192	-0.333	-0.333	0.000	0.000	0.000	0.000
378	A	616	ARG	1	0.940	0.970	17.923	0.182	0.182	0.000	0.000	0.000	0.000
379	A	617	ASN	0	-0.003	0.022	21.231	0.006	0.006	0.000	0.000	0.000	0.000
380	A	618	PRO	0	0.062	0.028	19.258	-0.008	-0.008	0.000	0.000	0.000	0.000
381	A	619	GLY	0	0.040	0.026	19.776	0.014	0.014	0.000	0.000	0.000	0.000
382	A	620	GLN	0	-0.033	-0.009	21.487	0.008	0.008	0.000	0.000	0.000	0.000
383	A	621	PHE	0	0.021	-0.001	18.708	-0.016	-0.016	0.000	0.000	0.000	0.000
384	A	622	GLY	0	-0.011	-0.021	21.203	0.014	0.014	0.000	0.000	0.000	0.000
385	A	623	ILE	0	-0.041	-0.010	21.581	-0.021	-0.021	0.000	0.000	0.000	0.000
386	A	624	ALA	0	0.015	0.020	21.508	0.009	0.009	0.000	0.000	0.000	0.000
387	A	625	TYR	0	0.044	-0.002	23.444	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	626	ILE	0	0.012	0.037	26.030	0.002	0.002	0.000	0.000	0.000	0.000
389	A	627	GLY	0	-0.025	-0.010	28.808	0.007	0.007	0.000	0.000	0.000	0.000
390	A	628	VAL	0	0.036	0.012	32.279	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	629	GLU	-1	-0.800	-0.879	34.870	-0.110	-0.110	0.000	0.000	0.000	0.000
392	A	630	MET	0	0.043	0.051	35.700	-0.009	-0.009	0.000	0.000	0.000	0.000
393	A	631	PRO	0	0.005	-0.020	34.736	0.005	0.005	0.000	0.000	0.000	0.000
394	A	632	ALA	0	0.036	0.017	32.179	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	633	ARG	1	0.914	0.954	29.954	0.117	0.117	0.000	0.000	0.000	0.000
396	A	634	ILE	0	0.009	0.003	23.459	0.004	0.004	0.000	0.000	0.000	0.000
397	A	635	LYS	1	0.753	0.864	27.131	0.122	0.122	0.000	0.000	0.000	0.000
398	A	636	HIS	0	-0.036	-0.027	20.747	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	637	TYR	0	-0.065	-0.040	25.670	0.010	0.010	0.000	0.000	0.000	0.000
400	A	638	LEU	0	-0.041	-0.005	24.355	-0.010	-0.010	0.000	0.000	0.000	0.000
401	A	639	VAL	0	0.012	0.019	25.219	0.010	0.010	0.000	0.000	0.000	0.000
402	A	640	GLN	0	0.016	-0.010	27.194	0.006	0.006	0.000	0.000	0.000	0.000
403	A	641	PRO	0	0.031	0.018	29.066	0.001	0.001	0.000	0.000	0.000	0.000
404	A	642	ASN	0	-0.023	-0.050	31.142	0.009	0.009	0.000	0.000	0.000	0.000
405	A	643	ASP	-1	-0.796	-0.874	31.024	-0.083	-0.083	0.000	0.000	0.000	0.000
406	A	644	THR	0	-0.055	-0.049	29.491	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	645	ALA	0	0.030	0.045	32.284	0.004	0.004	0.000	0.000	0.000	0.000
408	A	646	ALA	0	-0.031	-0.010	34.579	0.000	0.000	0.000	0.000	0.000	0.000
409	A	647	ALA	0	0.045	0.022	34.216	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	648	LYS	1	0.917	0.955	35.243	0.029	0.029	0.000	0.000	0.000	0.000
411	A	649	LYS	1	0.835	0.927	34.431	0.065	0.065	0.000	0.000	0.000	0.000
412	A	650	THR	0	-0.057	-0.071	30.845	0.000	0.000	0.000	0.000	0.000	0.000
413	A	651	PHE	0	0.046	0.016	24.014	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	652	PRO	0	0.031	-0.002	27.995	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	653	ASP	-1	-0.782	-0.848	29.633	-0.065	-0.065	0.000	0.000	0.000	0.000
416	A	654	PHE	0	0.010	-0.008	29.256	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	655	LEU	0	-0.037	-0.011	25.951	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	656	SER	0	-0.028	-0.039	30.400	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	657	GLU	-1	-0.765	-0.868	33.260	-0.065	-0.065	0.000	0.000	0.000	0.000
420	A	658	HIS	1	0.818	0.915	32.190	0.090	0.090	0.000	0.000	0.000	0.000
421	A	659	SER	0	0.034	0.017	33.438	-0.007	-0.007	0.000	0.000	0.000	0.000
422	A	660	GLN	0	0.004	0.004	32.002	-0.003	-0.003	0.000	0.000	0.000	0.000
423	A	661	PHE	0	-0.071	-0.032	28.826	-0.009	-0.009	0.000	0.000	0.000	0.000
424	A	662	VAL	0	0.038	0.036	30.472	0.007	0.007	0.000	0.000	0.000	0.000
425	A	663	ASN	0	0.032	0.008	28.351	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	664	LEU	0	-0.027	0.013	22.341	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	665	LEU	0	0.022	0.010	20.623	0.003	0.003	0.000	0.000	0.000	0.000
428	A	666	GLN	0	-0.040	-0.031	20.263	-0.009	-0.009	0.000	0.000	0.000	0.000
429	A	667	TRP	0	0.024	0.014	11.496	-0.013	-0.013	0.000	0.000	0.000	0.000
430	A	668	THR	0	0.005	-0.009	17.794	0.033	0.033	0.000	0.000	0.000	0.000
431	A	669	LYS	1	0.887	1.025	17.751	0.155	0.155	0.000	0.000	0.000	0.000
432	A	670	ASP	-1	-0.807	-0.898	18.515	-0.243	-0.243	0.000	0.000	0.000	0.000
433	A	671	THR	0	0.003	-0.024	20.538	0.009	0.009	0.000	0.000	0.000	0.000
434	A	672	ASN	0	0.024	0.022	18.955	0.038	0.038	0.000	0.000	0.000	0.000
435	A	673	GLY	0	-0.010	0.001	17.477	-0.033	-0.033	0.000	0.000	0.000	0.000
436	A	674	ALA	0	0.032	-0.023	15.501	-0.016	-0.016	0.000	0.000	0.000	0.000
437	A	675	PRO	0	0.021	0.000	13.376	0.038	0.038	0.000	0.000	0.000	0.000
438	A	676	ARG	1	0.856	0.920	14.868	0.194	0.194	0.000	0.000	0.000	0.000
439	A	677	PHE	0	-0.002	-0.021	15.242	0.003	0.003	0.000	0.000	0.000	0.000
440	A	678	LEU	0	-0.030	-0.005	19.301	0.011	0.011	0.000	0.000	0.000	0.000
441	A	679	LYS	1	0.872	0.922	22.946	0.195	0.195	0.000	0.000	0.000	0.000
442	A	680	LEU	0	-0.012	0.029	25.040	0.014	0.014	0.000	0.000	0.000	0.000
443	A	681	HIS	0	0.019	-0.021	27.295	-0.009	-0.009	0.000	0.000	0.000	0.000
444	A	682	LYS	1	0.856	0.952	28.614	0.106	0.106	0.000	0.000	0.000	0.000
445	A	683	ASP	-1	-0.856	-0.941	29.634	-0.095	-0.095	0.000	0.000	0.000	0.000
446	A	684	THR	0	-0.045	-0.019	29.664	0.003	0.003	0.000	0.000	0.000	0.000
447	A	685	ALA	0	0.037	0.027	25.684	0.003	0.003	0.000	0.000	0.000	0.000
448	A	686	LEU	0	-0.097	-0.037	27.302	0.002	0.002	0.000	0.000	0.000	0.000
449	A	687	GLY	0	0.057	0.015	29.186	0.009	0.009	0.000	0.000	0.000	0.000
450	A	688	SER	0	-0.040	-0.022	29.924	0.004	0.004	0.000	0.000	0.000	0.000
451	A	689	PHE	0	-0.084	-0.042	26.794	0.006	0.006	0.000	0.000	0.000	0.000
452	A	690	ALA	0	0.053	0.037	31.728	0.000	0.000	0.000	0.000	0.000	0.000
453	A	691	PRO	0	0.014	0.009	34.181	0.005	0.005	0.000	0.000	0.000	0.000
454	A	692	LYS	1	0.939	0.968	37.454	0.043	0.043	0.000	0.000	0.000	0.000
455	A	693	ARG	1	1.002	0.997	39.900	0.060	0.060	0.000	0.000	0.000	0.000
456	A	694	THR	0	-0.029	-0.018	43.319	0.001	0.001	0.000	0.000	0.000	0.000
457	A	695	ALA	0	0.019	0.004	46.777	0.000	0.000	0.000	0.000	0.000	0.000
458	A	696	PRO	0	-0.014	-0.014	47.770	-0.002	-0.002	0.000	0.000	0.000	0.000
459	A	697	VAL	0	-0.030	-0.013	45.187	0.000	0.000	0.000	0.000	0.000	0.000
460	A	698	PRO	0	0.011	0.021	48.070	0.001	0.001	0.000	0.000	0.000	0.000
461	A	699	VAL	0	-0.006	-0.034	50.208	-0.002	-0.002	0.000	0.000	0.000	0.000
462	A	700	GLY	0	-0.014	-0.002	52.590	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	701	GLY	0	0.022	0.042	54.151	0.001	0.001	0.000	0.000	0.000	0.000
464	A	702	PTR	-2	-1.935	-1.957	52.663	-0.081	-0.081	0.000	0.000	0.000	0.000
465	A	703	GLU	-1	-0.955	-0.988	47.596	-0.053	-0.053	0.000	0.000	0.000	0.000
466	A	704	PRO	0	-0.028	-0.012	47.656	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	705	LEU	0	0.072	0.025	44.513	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	706	ASN	0	-0.133	-0.071	38.240	-0.004	-0.004	0.000	0.000	0.000	0.000
469	A	707	SER	0	0.040	0.029	41.249	0.001	0.001	0.000	0.000	0.000	0.000

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